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 1ys3_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 LVLRLPGPS 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 0.000 174.462 174.600 -0.230 0.000 1.055 298 S CA 0.000 57.906 58.200 -0.490 0.000 1.107 298 S CB 0.000 63.029 63.200 -0.286 0.000 0.593 299 D N 1.590 121.932 120.400 -0.096 0.000 2.348 299 D HA 0.196 4.856 4.640 0.033 0.000 0.211 299 D C 0.604 176.922 176.300 0.030 0.000 0.998 299 D CA 0.551 54.537 54.000 -0.023 0.000 0.873 299 D CB -0.203 40.586 40.800 -0.019 0.000 0.925 299 D HN 0.447 nan 8.370 nan 0.000 0.524 300 D N -0.506 119.934 120.400 0.066 0.000 2.347 300 D HA -0.035 4.625 4.640 0.033 0.000 0.213 300 D C 0.162 176.583 176.300 0.203 0.000 0.985 300 D CA 0.487 54.560 54.000 0.123 0.000 0.879 300 D CB 0.097 40.969 40.800 0.121 0.000 0.919 300 D HN 0.180 nan 8.370 nan 0.000 0.526 301 H N -0.516 118.553 119.070 -0.002 0.000 2.732 301 H HA 0.331 4.887 4.556 0.001 0.000 0.351 301 H C 0.279 175.621 175.328 0.023 0.000 1.090 301 H CA -0.726 55.330 56.048 0.015 0.000 1.431 301 H CB 0.544 30.311 29.762 0.008 0.000 1.447 301 H HN -0.187 nan 8.280 nan 0.000 0.582 302 V N 0.986 120.956 119.914 0.094 0.000 3.160 302 V HA 0.622 4.761 4.120 0.033 0.000 0.310 302 V C -2.801 173.320 176.094 0.045 0.000 1.181 302 V CA -2.948 59.389 62.300 0.061 0.000 1.047 302 V CB 2.157 34.002 31.823 0.037 0.000 1.068 302 V HN 0.491 nan 8.190 nan 0.000 0.441 303 P HA 0.369 nan 4.420 nan 0.000 0.268 303 P C -0.952 176.356 177.300 0.014 0.000 1.204 303 P CA 0.135 63.251 63.100 0.026 0.000 0.768 303 P CB 0.810 32.523 31.700 0.021 0.000 0.842 304 V N 3.269 123.187 119.914 0.007 0.000 2.482 304 V HA 0.189 4.329 4.120 0.033 0.000 0.295 304 V C -0.214 175.877 176.094 -0.006 0.000 1.026 304 V CA -0.592 61.705 62.300 -0.005 0.000 0.856 304 V CB 1.854 33.666 31.823 -0.020 0.000 1.001 304 V HN 0.446 nan 8.190 nan 0.000 0.424 305 D N 4.584 124.981 120.400 -0.005 0.000 2.359 305 D HA 0.189 4.849 4.640 0.033 0.000 0.250 305 D C 1.032 177.327 176.300 -0.009 0.000 1.264 305 D CA -0.160 53.837 54.000 -0.005 0.000 0.911 305 D CB 0.972 41.770 40.800 -0.003 0.000 1.056 305 D HN 0.312 nan 8.370 nan 0.000 0.499 306 I N 2.818 123.380 120.570 -0.014 0.000 2.315 306 I HA -0.218 3.972 4.170 0.033 0.000 0.248 306 I C 1.959 178.070 176.117 -0.010 0.000 1.117 306 I CA 0.965 62.253 61.300 -0.020 0.000 1.404 306 I CB -0.830 37.155 38.000 -0.026 0.000 1.071 306 I HN 0.393 nan 8.210 nan 0.000 0.419 307 T N -0.135 114.417 114.554 -0.004 0.000 2.777 307 T HA -0.203 4.167 4.350 0.033 0.000 0.266 307 T C 1.582 176.287 174.700 0.007 0.000 1.040 307 T CA 1.674 63.776 62.100 0.003 0.000 1.141 307 T CB -0.371 68.499 68.868 0.003 0.000 0.868 307 T HN 0.305 nan 8.240 nan 0.000 0.444 308 D N 0.898 121.300 120.400 0.003 0.000 2.144 308 D HA -0.039 4.621 4.640 0.033 0.000 0.200 308 D C 2.031 178.335 176.300 0.007 0.000 0.978 308 D CA 0.516 54.517 54.000 0.003 0.000 0.833 308 D CB -0.343 40.455 40.800 -0.004 0.000 0.961 308 D HN 0.284 nan 8.370 nan 0.000 0.470 309 L N -0.123 121.102 121.223 0.003 0.000 2.012 309 L HA -0.148 4.212 4.340 0.033 0.000 0.210 309 L C 2.239 179.119 176.870 0.018 0.000 1.073 309 L CA 1.209 56.052 54.840 0.006 0.000 0.748 309 L CB -0.185 41.870 42.059 -0.007 0.000 0.891 309 L HN 0.179 nan 8.230 nan 0.000 0.431 310 L N -0.669 120.564 121.223 0.017 0.000 2.093 310 L HA -0.221 4.139 4.340 0.033 0.000 0.208 310 L C 2.397 179.297 176.870 0.051 0.000 1.085 310 L CA 1.449 56.305 54.840 0.027 0.000 0.755 310 L CB -0.844 41.225 42.059 0.017 0.000 0.904 310 L HN 0.435 nan 8.230 nan 0.000 0.435 311 D N 0.276 120.710 120.400 0.057 0.000 2.123 311 D HA -0.202 4.458 4.640 0.033 0.000 0.196 311 D C 2.120 178.513 176.300 0.155 0.000 0.992 311 D CA 1.187 55.250 54.000 0.104 0.000 0.833 311 D CB 0.270 41.110 40.800 0.067 0.000 0.954 311 D HN 0.208 nan 8.370 nan 0.000 0.455 312 R N 0.462 121.011 120.500 0.081 0.000 2.127 312 R HA 0.106 4.466 4.340 0.033 0.000 0.217 312 R C 2.310 178.672 176.300 0.104 0.000 1.074 312 R CA 0.774 56.921 56.100 0.078 0.000 0.991 312 R CB -0.949 29.365 30.300 0.024 0.000 0.895 312 R HN 0.134 nan 8.270 nan 0.000 0.450 313 A N 1.864 124.731 122.820 0.078 0.000 1.908 313 A HA -0.117 4.223 4.320 0.033 0.000 0.218 313 A C 2.417 180.053 177.584 0.086 0.000 1.181 313 A CA 2.053 54.134 52.037 0.073 0.000 0.627 313 A CB -0.586 18.445 19.000 0.053 0.000 0.818 313 A HN 0.338 nan 8.150 nan 0.000 0.445 314 A N -1.097 121.776 122.820 0.087 0.000 1.873 314 A HA -0.099 4.241 4.320 0.033 0.000 0.215 314 A C 1.953 179.551 177.584 0.023 0.000 1.186 314 A CA 1.840 53.904 52.037 0.046 0.000 0.616 314 A CB -0.870 18.137 19.000 0.012 0.000 0.823 314 A HN 0.650 nan 8.150 nan 0.000 0.442 315 H N 0.235 119.321 119.070 0.027 0.000 2.319 315 H HA -0.114 4.462 4.556 0.033 0.000 0.299 315 H C 1.672 177.016 175.328 0.028 0.000 1.092 315 H CA 1.964 58.027 56.048 0.025 0.000 1.302 315 H CB -0.076 29.695 29.762 0.016 0.000 1.373 315 H HN 0.416 nan 8.280 nan 0.000 0.497 316 D N -0.076 120.416 120.400 0.154 0.000 2.149 316 D HA -0.125 4.535 4.640 0.033 0.000 0.198 316 D C 2.186 178.530 176.300 0.074 0.000 0.990 316 D CA 1.216 55.269 54.000 0.089 0.000 0.839 316 D CB -0.400 40.441 40.800 0.069 0.000 0.948 316 D HN 0.457 nan 8.370 nan 0.000 0.460 317 A N 0.863 123.746 122.820 0.106 0.000 1.969 317 A HA 0.048 4.387 4.320 0.033 0.000 0.218 317 A C 2.296 179.990 177.584 0.184 0.000 1.169 317 A CA 1.719 53.869 52.037 0.188 0.000 0.635 317 A CB -0.490 18.631 19.000 0.201 0.000 0.810 317 A HN 0.219 nan 8.150 nan 0.000 0.445 318 A N -0.229 122.642 122.820 0.085 0.000 1.972 318 A HA -0.142 4.198 4.320 0.033 0.000 0.219 318 A C 2.225 179.832 177.584 0.039 0.000 1.169 318 A CA 1.444 53.509 52.037 0.047 0.000 0.635 318 A CB -0.399 18.581 19.000 -0.034 0.000 0.810 318 A HN 0.530 nan 8.150 nan 0.000 0.446 319 R N -0.761 119.754 120.500 0.024 0.000 2.153 319 R HA 0.126 4.486 4.340 0.033 0.000 0.218 319 R C 1.765 178.029 176.300 -0.061 0.000 1.072 319 R CA 1.105 57.201 56.100 -0.006 0.000 0.990 319 R CB -0.205 30.094 30.300 -0.001 0.000 0.889 319 R HN 0.551 nan 8.270 nan 0.000 0.452 320 I N -0.652 119.844 120.570 -0.123 0.000 2.400 320 I HA -0.121 4.069 4.170 0.033 0.000 0.248 320 I C 0.056 175.907 176.117 -0.444 0.000 1.109 320 I CA 0.807 61.896 61.300 -0.352 0.000 1.425 320 I CB 0.161 37.821 38.000 -0.566 0.000 1.094 320 I HN 0.013 nan 8.210 nan 0.000 0.425 321 Y N 2.043 122.336 120.300 -0.011 0.000 2.402 321 Y HA 0.283 4.852 4.550 0.032 0.000 0.332 321 Y C -1.541 174.349 175.900 -0.018 0.000 0.960 321 Y CA -2.446 55.644 58.100 -0.017 0.000 1.228 321 Y CB 0.245 38.693 38.460 -0.020 0.000 1.120 321 Y HN -0.066 nan 8.280 nan 0.000 0.491 322 P HA -0.124 nan 4.420 nan 0.000 0.216 322 P C 0.461 177.786 177.300 0.042 0.000 1.153 322 P CA 1.436 64.560 63.100 0.039 0.000 0.844 322 P CB 0.661 32.372 31.700 0.019 0.000 0.787 323 D N -0.329 120.101 120.400 0.051 0.000 2.224 323 D HA -0.011 4.649 4.640 0.033 0.000 0.205 323 D C 1.007 177.322 176.300 0.024 0.000 0.965 323 D CA 0.275 54.293 54.000 0.030 0.000 0.852 323 D CB -0.483 40.331 40.800 0.024 0.000 0.947 323 D HN 0.137 nan 8.370 nan 0.000 0.494 324 L N 1.689 122.938 121.223 0.043 0.000 2.416 324 L HA 0.101 4.461 4.340 0.033 0.000 0.272 324 L C -0.140 176.731 176.870 0.001 0.000 1.161 324 L CA -0.055 54.794 54.840 0.015 0.000 0.845 324 L CB 0.808 42.884 42.059 0.028 0.000 1.119 324 L HN -0.253 nan 8.230 nan 0.000 0.464 325 D N 4.610 124.999 120.400 -0.018 0.000 2.428 325 D HA 0.263 4.923 4.640 0.033 0.000 0.221 325 D C -1.225 175.053 176.300 -0.036 0.000 1.123 325 D CA -0.016 53.968 54.000 -0.027 0.000 0.869 325 D CB 0.956 41.742 40.800 -0.025 0.000 1.032 325 D HN 0.353 nan 8.370 nan 0.000 0.506 326 V N 3.372 123.260 119.914 -0.044 0.000 2.588 326 V HA 0.797 4.937 4.120 0.033 0.000 0.304 326 V C -1.057 174.997 176.094 -0.065 0.000 1.042 326 V CA -0.159 62.114 62.300 -0.046 0.000 0.877 326 V CB 1.676 33.481 31.823 -0.030 0.000 0.996 326 V HN 0.704 nan 8.190 nan 0.000 0.425 327 S N 6.015 121.687 115.700 -0.047 0.000 2.565 327 S HA 0.649 5.139 4.470 0.033 0.000 0.269 327 S C -1.443 173.149 174.600 -0.013 0.000 1.153 327 S CA -0.786 57.388 58.200 -0.044 0.000 0.835 327 S CB 1.579 64.755 63.200 -0.041 0.000 1.122 327 S HN 1.313 nan 8.310 nan 0.000 0.462 328 L N 2.606 123.833 121.223 0.006 0.000 2.260 328 L HA 0.605 4.965 4.340 0.033 0.000 0.289 328 L C -0.574 176.304 176.870 0.013 0.000 1.057 328 L CA -0.387 54.463 54.840 0.017 0.000 0.811 328 L CB 0.846 42.927 42.059 0.038 0.000 1.184 328 L HN 0.665 nan 8.230 nan 0.000 0.429 329 V N 8.350 128.268 119.914 0.007 0.000 2.585 329 V HA 0.178 4.318 4.120 0.033 0.000 0.296 329 V C -1.665 174.434 176.094 0.009 0.000 1.035 329 V CA -1.097 61.206 62.300 0.005 0.000 1.084 329 V CB 0.353 32.177 31.823 0.002 0.000 0.953 329 V HN 0.777 nan 8.190 nan 0.000 0.483 330 P HA 0.082 nan 4.420 nan 0.000 0.261 330 P C -0.588 176.717 177.300 0.007 0.000 1.183 330 P CA 0.371 63.477 63.100 0.010 0.000 0.761 330 P CB 0.393 32.098 31.700 0.009 0.000 0.785 331 S N 3.971 119.675 115.700 0.007 0.000 2.546 331 S HA 0.587 5.077 4.470 0.033 0.000 0.274 331 S C -2.631 171.971 174.600 0.005 0.000 1.121 331 S CA -1.198 57.005 58.200 0.005 0.000 0.887 331 S CB 1.163 64.365 63.200 0.004 0.000 1.094 331 S HN 0.311 nan 8.310 nan 0.000 0.474 332 P HA 0.259 nan 4.420 nan 0.000 0.271 332 P C -0.494 176.807 177.300 0.002 0.000 1.218 332 P CA -0.278 62.824 63.100 0.003 0.000 0.780 332 P CB 0.049 31.751 31.700 0.002 0.000 0.901 333 T N 1.867 116.422 114.554 0.002 0.000 2.849 333 T HA 0.053 4.423 4.350 0.033 0.000 0.289 333 T C 0.161 174.862 174.700 0.001 0.000 1.010 333 T CA 0.424 62.525 62.100 0.002 0.000 1.161 333 T CB -0.522 68.347 68.868 0.002 0.000 0.989 333 T HN 0.547 nan 8.240 nan 0.000 0.523 334 C N 7.080 126.380 119.300 -0.000 0.000 2.431 334 C HA 0.647 5.127 4.460 0.033 0.000 0.321 334 C C -0.908 174.081 174.990 -0.001 0.000 1.202 334 C CA -1.105 57.912 59.018 -0.001 0.000 1.398 334 C CB -0.336 27.402 27.740 -0.004 0.000 2.047 334 C HN 0.746 nan 8.230 nan 0.000 0.465 335 I N 7.870 128.442 120.570 0.002 0.000 2.321 335 I HA 0.462 4.651 4.170 0.033 0.000 0.291 335 I C 0.439 176.561 176.117 0.008 0.000 0.998 335 I CA -0.231 61.072 61.300 0.004 0.000 1.227 335 I CB 0.801 38.805 38.000 0.008 0.000 1.368 335 I HN 0.762 nan 8.210 nan 0.000 0.466 336 I N 3.775 124.349 120.570 0.007 0.000 3.237 336 I HA 0.739 4.929 4.170 0.033 0.000 0.308 336 I C -0.657 175.482 176.117 0.038 0.000 1.093 336 I CA -1.069 60.243 61.300 0.021 0.000 1.001 336 I CB 2.087 40.093 38.000 0.011 0.000 1.245 336 I HN 0.079 nan 8.210 nan 0.000 0.485 337 V N 1.670 121.628 119.914 0.073 0.000 2.394 337 V HA 0.856 4.996 4.120 0.033 0.000 0.282 337 V C 0.497 176.672 176.094 0.135 0.000 1.031 337 V CA 0.407 62.772 62.300 0.108 0.000 0.881 337 V CB 0.295 32.202 31.823 0.140 0.000 0.982 337 V HN 1.125 nan 8.190 nan 0.000 0.451 338 G N 3.785 112.593 108.800 0.012 0.000 2.500 338 G HA2 0.479 4.459 3.960 0.033 0.000 0.299 338 G HA3 0.479 4.459 3.960 0.033 0.000 0.299 338 G C -1.815 172.910 174.900 -0.292 0.000 1.242 338 G CA -0.826 44.146 45.100 -0.214 0.000 0.859 338 G HN 0.495 nan 8.290 nan 0.000 0.481 339 L N 2.313 123.489 121.223 -0.077 0.000 2.297 339 L HA 0.350 4.710 4.340 0.033 0.000 0.277 339 L C -1.429 175.462 176.870 0.035 0.000 1.040 339 L CA -1.758 53.048 54.840 -0.057 0.000 0.867 339 L CB 2.299 44.318 42.059 -0.067 0.000 1.244 339 L HN 0.323 nan 8.230 nan 0.000 0.433 340 P HA -0.194 nan 4.420 nan 0.000 0.218 340 P C 1.361 178.670 177.300 0.015 0.000 1.148 340 P CA 1.162 64.263 63.100 0.002 0.000 0.822 340 P CB 0.363 32.063 31.700 0.001 0.000 0.784 341 A N 0.163 122.997 122.820 0.024 0.000 1.898 341 A HA -0.022 4.318 4.320 0.033 0.000 0.216 341 A C 2.569 180.181 177.584 0.046 0.000 1.181 341 A CA 2.007 54.063 52.037 0.032 0.000 0.620 341 A CB -1.836 17.182 19.000 0.031 0.000 0.819 341 A HN 0.288 nan 8.150 nan 0.000 0.442 342 G N -0.229 108.610 108.800 0.065 0.000 2.404 342 G HA2 -0.110 3.870 3.960 0.033 0.000 0.215 342 G HA3 -0.110 3.870 3.960 0.033 0.000 0.215 342 G C 1.560 176.505 174.900 0.075 0.000 1.174 342 G CA 0.945 46.102 45.100 0.095 0.000 0.780 342 G HN 0.410 nan 8.290 nan 0.000 0.537 343 L N 0.034 121.278 121.223 0.035 0.000 2.046 343 L HA -0.067 4.293 4.340 0.033 0.000 0.208 343 L C 2.899 179.761 176.870 -0.013 0.000 1.077 343 L CA 1.417 56.226 54.840 -0.052 0.000 0.747 343 L CB -0.306 41.669 42.059 -0.141 0.000 0.896 343 L HN 0.181 nan 8.230 nan 0.000 0.432 344 R N 0.698 121.202 120.500 0.007 0.000 2.075 344 R HA -0.180 4.180 4.340 0.033 0.000 0.232 344 R C 2.141 178.463 176.300 0.037 0.000 1.126 344 R CA 1.401 57.513 56.100 0.020 0.000 0.963 344 R CB -0.822 29.491 30.300 0.023 0.000 0.858 344 R HN 0.172 nan 8.270 nan 0.000 0.435 345 L N 0.508 121.758 121.223 0.046 0.000 2.021 345 L HA -0.136 4.224 4.340 0.033 0.000 0.215 345 L C 2.138 179.048 176.870 0.065 0.000 1.074 345 L CA 2.415 57.292 54.840 0.062 0.000 0.760 345 L CB -1.127 40.976 42.059 0.072 0.000 0.889 345 L HN 0.318 nan 8.230 nan 0.000 0.433 346 A N -1.336 121.518 122.820 0.056 0.000 1.877 346 A HA -0.142 4.198 4.320 0.033 0.000 0.216 346 A C 2.253 179.865 177.584 0.047 0.000 1.186 346 A CA 2.046 54.117 52.037 0.056 0.000 0.620 346 A CB -1.134 17.890 19.000 0.040 0.000 0.822 346 A HN 0.321 nan 8.150 nan 0.000 0.443 347 V N 0.829 120.763 119.914 0.033 0.000 2.287 347 V HA -0.273 3.867 4.120 0.033 0.000 0.248 347 V C 2.213 178.333 176.094 0.044 0.000 1.053 347 V CA 2.357 64.675 62.300 0.031 0.000 1.027 347 V CB -0.919 30.917 31.823 0.023 0.000 0.646 347 V HN 0.504 nan 8.190 nan 0.000 0.447 348 D N -0.088 120.348 120.400 0.060 0.000 2.123 348 D HA -0.187 4.473 4.640 0.033 0.000 0.196 348 D C 2.106 178.457 176.300 0.085 0.000 0.992 348 D CA 1.488 55.539 54.000 0.084 0.000 0.833 348 D CB -0.539 40.316 40.800 0.091 0.000 0.954 348 D HN 0.512 nan 8.370 nan 0.000 0.455 349 N N 0.385 119.130 118.700 0.076 0.000 2.188 349 N HA -0.120 4.640 4.740 0.033 0.000 0.184 349 N C 1.736 177.275 175.510 0.049 0.000 1.018 349 N CA 1.016 54.113 53.050 0.078 0.000 0.858 349 N CB 0.167 38.705 38.487 0.085 0.000 0.989 349 N HN 0.044 nan 8.380 nan 0.000 0.426 350 A N 1.548 124.389 122.820 0.034 0.000 1.877 350 A HA -0.091 4.249 4.320 0.033 0.000 0.216 350 A C 2.206 179.778 177.584 -0.021 0.000 1.186 350 A CA 0.957 52.999 52.037 0.008 0.000 0.620 350 A CB -0.631 18.379 19.000 0.016 0.000 0.822 350 A HN 0.330 nan 8.150 nan 0.000 0.443 351 I N -0.254 120.300 120.570 -0.027 0.000 2.226 351 I HA -0.262 3.928 4.170 0.033 0.000 0.245 351 I C 2.947 178.953 176.117 -0.185 0.000 1.100 351 I CA 1.002 62.241 61.300 -0.102 0.000 1.374 351 I CB -0.360 37.598 38.000 -0.070 0.000 1.057 351 I HN 0.356 nan 8.210 nan 0.000 0.413 352 A N 0.867 123.649 122.820 -0.063 0.000 1.902 352 A HA -0.208 4.132 4.320 0.033 0.000 0.217 352 A C 2.141 179.714 177.584 -0.020 0.000 1.181 352 A CA 1.767 53.791 52.037 -0.021 0.000 0.623 352 A CB -0.753 18.330 19.000 0.139 0.000 0.818 352 A HN 0.442 nan 8.150 nan 0.000 0.443 353 N N 0.160 118.884 118.700 0.039 0.000 2.120 353 N HA -0.130 4.630 4.740 0.033 0.000 0.188 353 N C 2.027 177.554 175.510 0.028 0.000 1.024 353 N CA 1.288 54.406 53.050 0.114 0.000 0.852 353 N CB -0.280 38.239 38.487 0.054 0.000 1.003 353 N HN 0.479 nan 8.380 nan 0.000 0.424 354 A N 1.049 123.836 122.820 -0.054 0.000 1.883 354 A HA -0.104 4.236 4.320 0.033 0.000 0.217 354 A C 2.536 180.051 177.584 -0.115 0.000 1.186 354 A CA 1.414 53.402 52.037 -0.081 0.000 0.624 354 A CB -0.753 18.186 19.000 -0.101 0.000 0.822 354 A HN 0.099 nan 8.150 nan 0.000 0.444 355 V N 0.010 119.800 119.914 -0.208 0.000 2.255 355 V HA -0.223 3.917 4.120 0.033 0.000 0.243 355 V C 2.423 178.414 176.094 -0.170 0.000 1.038 355 V CA 2.294 64.449 62.300 -0.243 0.000 1.008 355 V CB -0.761 30.752 31.823 -0.517 0.000 0.645 355 V HN 0.552 nan 8.190 nan 0.000 0.449 356 K N -0.703 119.576 120.400 -0.202 0.000 2.097 356 K HA -0.108 4.232 4.320 0.033 0.000 0.205 356 K C 1.933 178.264 176.600 -0.449 0.000 1.050 356 K CA 1.513 57.604 56.287 -0.327 0.000 0.938 356 K CB -0.160 32.080 32.500 -0.433 0.000 0.718 356 K HN 0.593 nan 8.250 nan 0.000 0.442 357 H N -2.221 116.830 119.070 -0.033 0.000 3.058 357 H HA 0.175 4.751 4.556 0.033 0.000 0.258 357 H C 1.774 177.077 175.328 -0.041 0.000 1.015 357 H CA 0.658 56.687 56.048 -0.032 0.000 1.210 357 H CB 0.975 30.717 29.762 -0.034 0.000 1.481 357 H HN 0.289 nan 8.280 nan 0.000 0.492 358 G N -0.019 108.802 108.800 0.035 0.000 2.833 358 G HA2 0.202 4.182 3.960 0.033 0.000 0.210 358 G HA3 0.202 4.182 3.960 0.033 0.000 0.210 358 G C 1.231 176.116 174.900 -0.024 0.000 1.139 358 G CA 0.331 45.431 45.100 -0.001 0.000 0.771 358 G HN 0.469 nan 8.290 nan 0.000 0.535 359 G N -0.061 108.713 108.800 -0.043 0.000 2.249 359 G HA2 0.102 4.082 3.960 0.033 0.000 0.273 359 G HA3 0.102 4.082 3.960 0.033 0.000 0.273 359 G C 0.524 175.394 174.900 -0.049 0.000 1.036 359 G CA 0.391 45.464 45.100 -0.045 0.000 0.824 359 G HN 1.345 nan 8.290 nan 0.000 0.504 360 A N -0.259 122.521 122.820 -0.067 0.000 2.462 360 A HA 0.674 5.014 4.320 0.033 0.000 0.243 360 A C 1.463 179.006 177.584 -0.070 0.000 1.076 360 A CA 1.322 53.318 52.037 -0.068 0.000 0.773 360 A CB 0.361 19.310 19.000 -0.086 0.000 1.010 360 A HN 1.587 nan 8.150 nan 0.000 0.493 361 T N 0.089 114.612 114.554 -0.050 0.000 3.040 361 T HA 0.401 4.771 4.350 0.033 0.000 0.266 361 T C 0.030 174.707 174.700 -0.039 0.000 1.005 361 T CA -0.127 61.948 62.100 -0.040 0.000 0.906 361 T CB -0.026 68.827 68.868 -0.025 0.000 1.082 361 T HN 0.627 nan 8.240 nan 0.000 0.531 362 L N 1.609 122.805 121.223 -0.045 0.000 2.516 362 L HA 0.719 5.079 4.340 0.033 0.000 0.267 362 L C -2.059 174.783 176.870 -0.047 0.000 0.957 362 L CA -0.794 54.023 54.840 -0.040 0.000 0.860 362 L CB 2.107 44.148 42.059 -0.030 0.000 1.265 362 L HN -0.034 nan 8.230 nan 0.000 0.403 363 V N 4.657 124.542 119.914 -0.048 0.000 2.656 363 V HA 0.515 4.655 4.120 0.033 0.000 0.307 363 V C -0.634 175.440 176.094 -0.034 0.000 1.051 363 V CA -0.538 61.734 62.300 -0.047 0.000 0.893 363 V CB 2.291 34.075 31.823 -0.066 0.000 0.999 363 V HN 0.776 nan 8.190 nan 0.000 0.426 364 Q N 4.239 124.024 119.800 -0.026 0.000 2.330 364 Q HA 0.666 5.026 4.340 0.033 0.000 0.269 364 Q C -1.406 174.587 176.000 -0.012 0.000 1.022 364 Q CA -0.577 55.215 55.803 -0.018 0.000 0.796 364 Q CB 2.892 31.622 28.738 -0.014 0.000 1.271 364 Q HN 0.582 nan 8.270 nan 0.000 0.450 365 L N 1.633 122.852 121.223 -0.007 0.000 2.334 365 L HA 0.680 5.040 4.340 0.033 0.000 0.275 365 L C -0.018 176.853 176.870 0.001 0.000 1.036 365 L CA -0.544 54.295 54.840 -0.001 0.000 0.807 365 L CB 1.554 43.617 42.059 0.005 0.000 1.231 365 L HN 0.716 nan 8.230 nan 0.000 0.438 366 S N 0.935 116.635 115.700 0.001 0.000 2.550 366 S HA 0.876 5.366 4.470 0.033 0.000 0.270 366 S C -1.101 173.499 174.600 -0.000 0.000 1.145 366 S CA -0.789 57.412 58.200 0.001 0.000 0.852 366 S CB 2.181 65.381 63.200 0.000 0.000 1.119 366 S HN 0.792 nan 8.310 nan 0.000 0.465 367 A N 1.431 124.250 122.820 -0.001 0.000 2.375 367 A HA 0.752 5.092 4.320 0.033 0.000 0.295 367 A C -1.121 176.461 177.584 -0.002 0.000 1.066 367 A CA -0.753 51.282 52.037 -0.004 0.000 0.722 367 A CB 1.412 20.409 19.000 -0.005 0.000 1.206 367 A HN 1.122 nan 8.150 nan 0.000 0.435 368 V N 2.358 122.270 119.914 -0.003 0.000 2.409 368 V HA 0.456 4.596 4.120 0.033 0.000 0.291 368 V C 0.382 176.475 176.094 -0.003 0.000 1.020 368 V CA -0.414 61.884 62.300 -0.002 0.000 0.848 368 V CB 1.509 33.332 31.823 -0.001 0.000 0.990 368 V HN 0.894 nan 8.190 nan 0.000 0.430 369 S N 3.305 119.004 115.700 -0.001 0.000 2.610 369 S HA 0.814 5.304 4.470 0.033 0.000 0.273 369 S C 0.177 174.777 174.600 0.000 0.000 1.274 369 S CA -0.449 57.750 58.200 -0.001 0.000 1.023 369 S CB 1.536 64.736 63.200 0.000 0.000 0.962 369 S HN 1.066 nan 8.310 nan 0.000 0.523 370 S N 1.542 117.242 115.700 0.001 0.000 2.672 370 S HA 0.456 4.946 4.470 0.033 0.000 0.271 370 S C 0.294 174.896 174.600 0.003 0.000 1.171 370 S CA -1.123 57.078 58.200 0.001 0.000 0.817 370 S CB 0.892 64.092 63.200 0.001 0.000 1.150 370 S HN 0.556 nan 8.310 nan 0.000 0.478 371 R N 0.116 120.618 120.500 0.003 0.000 2.152 371 R HA -0.000 4.360 4.340 0.033 0.000 0.232 371 R C 2.181 178.483 176.300 0.005 0.000 1.117 371 R CA 1.439 57.541 56.100 0.004 0.000 0.981 371 R CB -0.722 29.580 30.300 0.003 0.000 0.870 371 R HN 0.730 nan 8.270 nan 0.000 0.451 372 A N 0.180 123.002 122.820 0.004 0.000 2.016 372 A HA 0.257 4.597 4.320 0.033 0.000 0.217 372 A C 1.151 178.739 177.584 0.007 0.000 1.162 372 A CA 1.252 53.292 52.037 0.005 0.000 0.662 372 A CB 0.149 19.150 19.000 0.002 0.000 0.812 372 A HN 0.474 nan 8.150 nan 0.000 0.450 373 G N -2.262 106.541 108.800 0.005 0.000 2.384 373 G HA2 0.297 4.276 3.960 0.033 0.000 0.113 373 G HA3 0.297 4.276 3.960 0.033 0.000 0.113 373 G C -0.876 174.024 174.900 -0.000 0.000 1.224 373 G CA 0.124 45.227 45.100 0.006 0.000 1.126 373 G HN 1.034 nan 8.290 nan 0.000 0.461 374 V N 0.981 120.892 119.914 -0.005 0.000 2.680 374 V HA 0.771 4.911 4.120 0.033 0.000 0.309 374 V C -0.768 175.318 176.094 -0.013 0.000 1.052 374 V CA -0.301 61.992 62.300 -0.011 0.000 0.908 374 V CB 1.648 33.461 31.823 -0.017 0.000 1.001 374 V HN 0.880 nan 8.190 nan 0.000 0.431 375 E N 5.855 126.049 120.200 -0.010 0.000 2.102 375 E HA 0.481 4.851 4.350 0.033 0.000 0.263 375 E C -1.176 175.419 176.600 -0.010 0.000 0.894 375 E CA -0.545 55.849 56.400 -0.010 0.000 0.746 375 E CB 1.125 30.822 29.700 -0.005 0.000 1.129 375 E HN 0.689 nan 8.360 nan 0.000 0.416 376 I N 3.567 124.129 120.570 -0.013 0.000 2.353 376 I HA 0.456 4.646 4.170 0.033 0.000 0.293 376 I C -0.060 176.056 176.117 -0.001 0.000 0.992 376 I CA -0.352 60.942 61.300 -0.011 0.000 1.268 376 I CB 1.714 39.702 38.000 -0.021 0.000 1.387 376 I HN 0.523 nan 8.210 nan 0.000 0.478 377 A N 7.089 129.910 122.820 0.002 0.000 2.386 377 A HA 0.888 5.228 4.320 0.033 0.000 0.311 377 A C -0.958 176.629 177.584 0.004 0.000 1.068 377 A CA -0.461 51.580 52.037 0.007 0.000 0.743 377 A CB 0.987 19.990 19.000 0.006 0.000 1.258 377 A HN 0.565 nan 8.150 nan 0.000 0.429 378 I N 1.961 122.535 120.570 0.006 0.000 2.411 378 I HA 0.336 4.526 4.170 0.033 0.000 0.284 378 I C -1.100 175.013 176.117 -0.007 0.000 1.012 378 I CA 0.072 61.371 61.300 -0.002 0.000 1.119 378 I CB 1.823 39.823 38.000 -0.001 0.000 1.261 378 I HN 0.538 nan 8.210 nan 0.000 0.448 379 D N 4.486 124.879 120.400 -0.012 0.000 2.185 379 D HA 0.586 5.245 4.640 0.033 0.000 0.247 379 D C -0.965 175.320 176.300 -0.025 0.000 1.027 379 D CA -0.282 53.709 54.000 -0.015 0.000 0.861 379 D CB 1.486 42.279 40.800 -0.012 0.000 1.202 379 D HN 0.646 nan 8.370 nan 0.000 0.453 380 D N -1.157 119.226 120.400 -0.029 0.000 2.570 380 D HA 0.267 4.927 4.640 0.033 0.000 0.244 380 D C -0.247 176.034 176.300 -0.031 0.000 1.178 380 D CA -0.894 53.084 54.000 -0.037 0.000 0.881 380 D CB 0.766 41.536 40.800 -0.050 0.000 1.453 380 D HN 0.153 nan 8.370 nan 0.000 0.447 381 N N 0.070 118.750 118.700 -0.033 0.000 2.295 381 N HA 0.180 4.940 4.740 0.033 0.000 0.221 381 N C 0.527 176.020 175.510 -0.029 0.000 1.129 381 N CA -0.434 52.599 53.050 -0.027 0.000 0.836 381 N CB 0.260 38.732 38.487 -0.025 0.000 1.040 381 N HN 0.517 nan 8.380 nan 0.000 0.494 382 G N 0.370 109.149 108.800 -0.034 0.000 2.525 382 G HA2 0.168 4.148 3.960 0.033 0.000 0.276 382 G HA3 0.168 4.148 3.960 0.033 0.000 0.276 382 G C 0.886 175.772 174.900 -0.024 0.000 1.388 382 G CA 0.160 45.241 45.100 -0.032 0.000 1.050 382 G HN 0.301 nan 8.290 nan 0.000 0.520 383 S N -1.316 114.371 115.700 -0.021 0.000 2.481 383 S HA 0.327 4.817 4.470 0.033 0.000 0.231 383 S C 1.471 176.059 174.600 -0.021 0.000 0.996 383 S CA 0.889 59.079 58.200 -0.017 0.000 0.942 383 S CB -0.724 62.469 63.200 -0.012 0.000 0.768 383 S HN 2.367 nan 8.310 nan 0.000 0.520 384 G N -0.010 108.774 108.800 -0.027 0.000 2.660 384 G HA2 -0.072 3.908 3.960 0.033 0.000 0.215 384 G HA3 -0.072 3.908 3.960 0.033 0.000 0.215 384 G C -0.867 174.008 174.900 -0.042 0.000 1.345 384 G CA -0.526 44.554 45.100 -0.033 0.000 0.877 384 G HN 1.015 nan 8.290 nan 0.000 0.549 385 V N 1.850 121.735 119.914 -0.048 0.000 2.482 385 V HA 0.521 4.661 4.120 0.033 0.000 0.295 385 V C -1.886 174.181 176.094 -0.045 0.000 1.026 385 V CA -1.002 61.260 62.300 -0.063 0.000 0.856 385 V CB 1.793 33.554 31.823 -0.103 0.000 1.001 385 V HN 0.756 nan 8.190 nan 0.000 0.424 386 P HA 0.042 nan 4.420 nan 0.000 0.265 386 P C 0.990 178.276 177.300 -0.024 0.000 1.187 386 P CA 0.200 63.284 63.100 -0.026 0.000 0.766 386 P CB 0.824 32.509 31.700 -0.025 0.000 0.820 387 E N 2.274 122.466 120.200 -0.013 0.000 2.097 387 E HA -0.206 4.164 4.350 0.033 0.000 0.196 387 E C 1.913 178.512 176.600 -0.003 0.000 1.000 387 E CA 1.725 58.123 56.400 -0.004 0.000 0.804 387 E CB -0.695 29.006 29.700 0.001 0.000 0.740 387 E HN 0.686 nan 8.360 nan 0.000 0.454 388 G N 0.045 108.841 108.800 -0.007 0.000 2.625 388 G HA2 -0.226 3.754 3.960 0.033 0.000 0.214 388 G HA3 -0.226 3.754 3.960 0.033 0.000 0.214 388 G C 1.248 176.141 174.900 -0.011 0.000 1.132 388 G CA 0.550 45.647 45.100 -0.005 0.000 0.782 388 G HN 0.351 nan 8.290 nan 0.000 0.538 389 E N -0.453 119.733 120.200 -0.023 0.000 2.498 389 E HA 0.134 4.504 4.350 0.033 0.000 0.203 389 E C 2.318 178.883 176.600 -0.058 0.000 1.013 389 E CA -0.407 55.968 56.400 -0.041 0.000 0.927 389 E CB 0.182 29.850 29.700 -0.054 0.000 1.012 389 E HN 0.322 nan 8.360 nan 0.000 0.482 390 R N 0.817 121.294 120.500 -0.037 0.000 2.088 390 R HA -0.219 4.141 4.340 0.033 0.000 0.232 390 R C 2.594 178.908 176.300 0.022 0.000 1.136 390 R CA 2.199 58.274 56.100 -0.042 0.000 0.926 390 R CB -0.491 29.831 30.300 0.037 0.000 0.837 390 R HN 0.250 nan 8.270 nan 0.000 0.429 391 Q N 1.347 121.209 119.800 0.104 0.000 2.124 391 Q HA -0.146 4.214 4.340 0.033 0.000 0.202 391 Q C 2.115 178.170 176.000 0.093 0.000 0.977 391 Q CA 2.060 57.960 55.803 0.162 0.000 0.850 391 Q CB -0.315 28.480 28.738 0.095 0.000 0.901 391 Q HN 0.355 nan 8.270 nan 0.000 0.429 392 V N 0.249 120.175 119.914 0.020 0.000 2.343 392 V HA -0.187 3.953 4.120 0.033 0.000 0.247 392 V C 2.233 178.292 176.094 -0.059 0.000 1.051 392 V CA 1.842 64.135 62.300 -0.013 0.000 1.036 392 V CB -0.467 31.344 31.823 -0.020 0.000 0.654 392 V HN 0.302 nan 8.190 nan 0.000 0.451 393 V N -0.059 119.778 119.914 -0.128 0.000 2.332 393 V HA -0.228 3.912 4.120 0.033 0.000 0.248 393 V C 2.382 178.323 176.094 -0.255 0.000 1.055 393 V CA 2.638 64.794 62.300 -0.240 0.000 1.038 393 V CB -1.073 30.533 31.823 -0.361 0.000 0.651 393 V HN 0.583 nan 8.190 nan 0.000 0.450 394 F N 0.404 120.295 119.950 -0.098 0.000 2.641 394 F HA -0.021 4.526 4.527 0.033 0.000 0.298 394 F C 2.187 177.889 175.800 -0.165 0.000 1.146 394 F CA 0.888 58.814 58.000 -0.123 0.000 1.464 394 F CB -0.390 38.558 39.000 -0.086 0.000 1.101 394 F HN 0.308 nan 8.300 nan 0.000 0.585 395 E N -0.646 119.559 120.200 0.007 0.000 2.431 395 E HA 0.094 4.464 4.350 0.033 0.000 0.200 395 E C 0.571 177.101 176.600 -0.118 0.000 0.995 395 E CA -0.022 56.350 56.400 -0.046 0.000 0.915 395 E CB 0.320 30.022 29.700 0.003 0.000 0.930 395 E HN 0.243 nan 8.360 nan 0.000 0.496 396 R N 0.904 121.321 120.500 -0.139 0.000 2.368 396 R HA 0.326 4.686 4.340 0.033 0.000 0.302 396 R C -0.710 175.465 176.300 -0.209 0.000 1.002 396 R CA -0.449 55.588 56.100 -0.105 0.000 0.929 396 R CB 0.860 31.113 30.300 -0.078 0.000 1.073 396 R HN -0.091 nan 8.270 nan 0.000 0.464 397 F N 0.690 120.637 119.950 -0.004 0.000 2.410 397 F HA 0.129 4.674 4.527 0.030 0.000 0.348 397 F C 1.442 177.231 175.800 -0.018 0.000 1.106 397 F CA 0.248 58.249 58.000 0.002 0.000 1.163 397 F CB 1.404 40.413 39.000 0.015 0.000 1.129 397 F HN 0.434 nan 8.300 nan 0.000 0.516 411 G N 3.680 112.332 108.800 -0.246 0.000 2.739 411 G HA2 0.563 4.543 3.960 0.033 0.000 0.292 411 G HA3 0.563 4.543 3.960 0.033 0.000 0.292 411 G C -0.730 174.071 174.900 -0.166 0.000 1.444 411 G CA -0.265 44.723 45.100 -0.187 0.000 1.144 411 G HN 0.470 nan 8.290 nan 0.000 0.550 412 L N 2.277 123.371 121.223 -0.215 0.000 3.168 412 L HA 0.240 4.600 4.340 0.033 0.000 0.277 412 L C 2.214 179.047 176.870 -0.063 0.000 1.245 412 L CA -0.011 54.743 54.840 -0.143 0.000 1.035 412 L CB 0.935 42.819 42.059 -0.292 0.000 1.399 412 L HN 0.663 nan 8.230 nan 0.000 0.580 413 A N 0.399 123.044 122.820 -0.292 0.000 1.978 413 A HA -0.150 4.190 4.320 0.033 0.000 0.220 413 A C 2.109 179.507 177.584 -0.312 0.000 1.170 413 A CA 1.413 53.170 52.037 -0.466 0.000 0.636 413 A CB -0.294 17.968 19.000 -1.229 0.000 0.810 413 A HN 0.434 nan 8.150 nan 0.000 0.448 414 L N -0.645 120.478 121.223 -0.167 0.000 2.046 414 L HA -0.176 4.184 4.340 0.033 0.000 0.208 414 L C 2.520 179.438 176.870 0.080 0.000 1.077 414 L CA 1.141 56.031 54.840 0.083 0.000 0.747 414 L CB -0.603 41.559 42.059 0.172 0.000 0.896 414 L HN 0.265 nan 8.230 nan 0.000 0.432 415 V N 0.079 120.044 119.914 0.084 0.000 2.295 415 V HA -0.298 3.842 4.120 0.033 0.000 0.246 415 V C 2.775 178.920 176.094 0.085 0.000 1.049 415 V CA 1.862 64.230 62.300 0.112 0.000 1.024 415 V CB -1.011 30.921 31.823 0.180 0.000 0.648 415 V HN 0.486 nan 8.190 nan 0.000 0.447 416 A N -0.323 122.551 122.820 0.090 0.000 1.940 416 A HA -0.312 4.028 4.320 0.033 0.000 0.219 416 A C 2.307 179.880 177.584 -0.019 0.000 1.176 416 A CA 2.171 54.178 52.037 -0.051 0.000 0.631 416 A CB -0.580 18.376 19.000 -0.074 0.000 0.814 416 A HN 0.657 nan 8.150 nan 0.000 0.446 417 Q N -1.199 118.614 119.800 0.023 0.000 2.079 417 Q HA -0.226 4.134 4.340 0.033 0.000 0.200 417 Q C 1.975 178.021 176.000 0.077 0.000 0.974 417 Q CA 1.546 57.380 55.803 0.053 0.000 0.840 417 Q CB -0.217 28.581 28.738 0.101 0.000 0.898 417 Q HN 0.611 nan 8.270 nan 0.000 0.430 418 Q N 0.214 120.074 119.800 0.100 0.000 2.079 418 Q HA -0.054 4.306 4.340 0.033 0.000 0.200 418 Q C 2.123 178.251 176.000 0.213 0.000 0.974 418 Q CA 1.390 57.292 55.803 0.166 0.000 0.840 418 Q CB -0.477 28.350 28.738 0.148 0.000 0.898 418 Q HN 0.510 nan 8.270 nan 0.000 0.430 419 A N 0.895 123.773 122.820 0.096 0.000 1.917 419 A HA -0.281 4.059 4.320 0.033 0.000 0.219 419 A C 2.128 179.758 177.584 0.077 0.000 1.182 419 A CA 1.937 54.010 52.037 0.059 0.000 0.633 419 A CB -0.474 18.508 19.000 -0.029 0.000 0.819 419 A HN 0.306 nan 8.150 nan 0.000 0.448 420 Q N -0.447 119.379 119.800 0.043 0.000 2.083 420 Q HA 0.068 4.428 4.340 0.033 0.000 0.198 420 Q C 1.989 178.015 176.000 0.044 0.000 0.969 420 Q CA 1.127 56.946 55.803 0.026 0.000 0.838 420 Q CB -0.344 28.394 28.738 0.000 0.000 0.900 420 Q HN 0.683 nan 8.270 nan 0.000 0.436 421 L N -0.368 120.886 121.223 0.050 0.000 2.261 421 L HA -0.200 4.160 4.340 0.033 0.000 0.216 421 L C 0.955 177.786 176.870 -0.066 0.000 1.114 421 L CA 1.097 55.930 54.840 -0.013 0.000 0.777 421 L CB -0.244 41.786 42.059 -0.049 0.000 0.910 421 L HN 0.367 nan 8.230 nan 0.000 0.440 422 H N -0.825 118.291 119.070 0.077 0.000 2.505 422 H HA 0.211 4.790 4.556 0.037 0.000 0.289 422 H C 1.424 176.789 175.328 0.061 0.000 1.052 422 H CA 0.443 56.550 56.048 0.098 0.000 1.156 422 H CB 0.189 29.977 29.762 0.043 0.000 1.507 422 H HN 0.280 nan 8.280 nan 0.000 0.548 423 G N 0.166 109.029 108.800 0.104 0.000 2.187 423 G HA2 -0.262 3.717 3.960 0.033 0.000 0.261 423 G HA3 -0.262 3.717 3.960 0.033 0.000 0.261 423 G C 0.648 175.576 174.900 0.047 0.000 1.000 423 G CA 0.402 45.537 45.100 0.058 0.000 0.718 423 G HN 0.745 nan 8.290 nan 0.000 0.519 424 G N -1.657 107.175 108.800 0.053 0.000 3.217 424 G HA2 0.963 4.943 3.960 0.033 0.000 0.213 424 G HA3 0.963 4.943 3.960 0.033 0.000 0.213 424 G C -0.163 174.725 174.900 -0.019 0.000 1.294 424 G CA 0.639 45.751 45.100 0.019 0.000 0.987 424 G HN 1.393 nan 8.290 nan 0.000 0.584 425 T N -3.326 111.201 114.554 -0.046 0.000 2.903 425 T HA 0.737 5.107 4.350 0.033 0.000 0.299 425 T C -0.732 173.890 174.700 -0.129 0.000 1.093 425 T CA -0.311 61.728 62.100 -0.103 0.000 1.002 425 T CB 1.872 70.682 68.868 -0.097 0.000 1.127 425 T HN 1.482 nan 8.240 nan 0.000 0.488 426 A N 1.688 124.355 122.820 -0.256 0.000 2.330 426 A HA 0.873 5.213 4.320 0.033 0.000 0.313 426 A C 0.074 177.410 177.584 -0.412 0.000 1.124 426 A CA -0.641 51.230 52.037 -0.277 0.000 0.774 426 A CB 1.003 19.810 19.000 -0.321 0.000 1.198 426 A HN 1.643 nan 8.150 nan 0.000 0.465 427 S N 1.948 117.615 115.700 -0.055 0.000 2.595 427 S HA 0.812 5.302 4.470 0.033 0.000 0.281 427 S C -1.062 173.707 174.600 0.281 0.000 1.117 427 S CA -0.678 57.568 58.200 0.076 0.000 0.873 427 S CB 1.168 64.370 63.200 0.004 0.000 1.108 427 S HN 0.635 nan 8.310 nan 0.000 0.477 428 L N 1.649 123.054 121.223 0.303 0.000 2.313 428 L HA 0.640 5.000 4.340 0.033 0.000 0.283 428 L C 0.034 176.953 176.870 0.081 0.000 1.013 428 L CA -0.277 54.660 54.840 0.161 0.000 0.816 428 L CB 1.687 43.789 42.059 0.071 0.000 1.236 428 L HN 0.843 nan 8.230 nan 0.000 0.419 429 E N 1.861 122.089 120.200 0.047 0.000 2.428 429 E HA 0.425 4.795 4.350 0.033 0.000 0.259 429 E C -1.090 175.516 176.600 0.011 0.000 0.930 429 E CA -1.090 55.326 56.400 0.027 0.000 0.823 429 E CB 1.427 31.141 29.700 0.023 0.000 1.403 429 E HN 0.431 nan 8.360 nan 0.000 0.415 430 N N 0.560 119.263 118.700 0.005 0.000 2.456 430 N HA 0.172 4.932 4.740 0.033 0.000 0.288 430 N C -1.069 174.440 175.510 -0.002 0.000 1.059 430 N CA -0.151 52.898 53.050 -0.002 0.000 0.946 430 N CB 1.804 40.289 38.487 -0.002 0.000 1.150 430 N HN 0.196 nan 8.380 nan 0.000 0.479 431 S N 1.606 117.303 115.700 -0.006 0.000 2.508 431 S HA 0.341 4.831 4.470 0.033 0.000 0.284 431 S C -1.457 173.138 174.600 -0.007 0.000 1.192 431 S CA -1.583 56.612 58.200 -0.007 0.000 1.070 431 S CB 0.917 64.110 63.200 -0.011 0.000 1.004 431 S HN 0.258 nan 8.310 nan 0.000 0.493 432 P HA -0.126 nan 4.420 nan 0.000 0.217 432 P C 0.913 178.208 177.300 -0.008 0.000 1.148 432 P CA 1.274 64.370 63.100 -0.006 0.000 0.834 432 P CB 0.000 31.697 31.700 -0.005 0.000 0.783 433 L N -3.502 117.714 121.223 -0.010 0.000 2.465 433 L HA 0.109 4.469 4.340 0.033 0.000 0.224 433 L C 1.912 178.773 176.870 -0.014 0.000 1.145 433 L CA 0.996 55.828 54.840 -0.013 0.000 0.834 433 L CB -0.904 41.146 42.059 -0.016 0.000 0.944 433 L HN 0.180 nan 8.230 nan 0.000 0.451 434 G N -0.862 107.930 108.800 -0.013 0.000 2.339 434 G HA2 -0.202 3.778 3.960 0.033 0.000 0.209 434 G HA3 -0.202 3.778 3.960 0.033 0.000 0.209 434 G C 0.603 175.493 174.900 -0.016 0.000 1.015 434 G CA -0.225 44.866 45.100 -0.014 0.000 0.635 434 G HN 0.468 nan 8.290 nan 0.000 0.499 435 G N 0.592 109.380 108.800 -0.019 0.000 3.022 435 G HA2 0.755 4.735 3.960 0.033 0.000 0.157 435 G HA3 0.755 4.735 3.960 0.033 0.000 0.157 435 G C 0.550 175.436 174.900 -0.023 0.000 1.468 435 G CA 0.669 45.755 45.100 -0.023 0.000 1.058 435 G HN 1.544 nan 8.290 nan 0.000 0.581 436 A N -0.847 121.957 122.820 -0.028 0.000 2.293 436 A HA 0.712 5.052 4.320 0.033 0.000 0.302 436 A C 0.175 177.748 177.584 -0.018 0.000 1.119 436 A CA -0.494 51.527 52.037 -0.028 0.000 0.823 436 A CB 0.724 19.697 19.000 -0.045 0.000 1.097 436 A HN 0.572 nan 8.150 nan 0.000 0.491 437 R N 1.888 122.384 120.500 -0.006 0.000 2.371 437 R HA 0.460 4.820 4.340 0.033 0.000 0.312 437 R C -1.721 174.593 176.300 0.023 0.000 0.980 437 R CA -0.581 55.522 56.100 0.005 0.000 0.867 437 R CB 0.716 31.020 30.300 0.007 0.000 1.163 437 R HN 0.584 nan 8.270 nan 0.000 0.492 438 L N 5.896 127.134 121.223 0.026 0.000 2.265 438 L HA 0.393 4.753 4.340 0.033 0.000 0.288 438 L C -1.262 175.645 176.870 0.060 0.000 1.058 438 L CA -0.282 54.598 54.840 0.065 0.000 0.809 438 L CB 1.629 43.721 42.059 0.054 0.000 1.179 438 L HN 0.382 nan 8.230 nan 0.000 0.429 439 V N 6.588 126.547 119.914 0.075 0.000 2.409 439 V HA 0.422 4.562 4.120 0.033 0.000 0.291 439 V C -0.013 176.098 176.094 0.029 0.000 1.020 439 V CA -0.735 61.589 62.300 0.040 0.000 0.848 439 V CB 1.449 33.288 31.823 0.027 0.000 0.990 439 V HN 0.526 nan 8.190 nan 0.000 0.430 440 L N 5.458 126.687 121.223 0.011 0.000 2.282 440 L HA 0.625 4.985 4.340 0.033 0.000 0.288 440 L C 0.060 176.918 176.870 -0.021 0.000 1.033 440 L CA -0.480 54.352 54.840 -0.012 0.000 0.807 440 L CB 1.379 43.426 42.059 -0.021 0.000 1.209 440 L HN 0.585 nan 8.230 nan 0.000 0.423 441 R N 4.568 125.053 120.500 -0.026 0.000 2.343 441 R HA 0.688 5.048 4.340 0.033 0.000 0.320 441 R C -1.073 175.217 176.300 -0.016 0.000 0.956 441 R CA -0.549 55.539 56.100 -0.020 0.000 0.836 441 R CB 1.852 32.142 30.300 -0.017 0.000 1.151 441 R HN 0.528 nan 8.270 nan 0.000 0.450 442 L N 4.977 126.192 121.223 -0.014 0.000 2.356 442 L HA 0.504 4.864 4.340 0.033 0.000 0.277 442 L C -2.110 174.769 176.870 0.014 0.000 0.996 442 L CA -2.478 52.363 54.840 0.000 0.000 0.822 442 L CB 2.183 44.221 42.059 -0.035 0.000 1.256 442 L HN 0.346 nan 8.230 nan 0.000 0.413 443 P HA 0.045 nan 4.420 nan 0.000 0.268 443 P C 0.007 177.330 177.300 0.038 0.000 1.205 443 P CA -0.012 63.107 63.100 0.032 0.000 0.771 443 P CB 0.877 32.600 31.700 0.038 0.000 0.858 444 G N 2.672 111.488 108.800 0.028 0.000 2.580 444 G HA2 0.337 4.317 3.960 0.033 0.000 0.278 444 G HA3 0.337 4.317 3.960 0.033 0.000 0.278 444 G C -1.363 173.559 174.900 0.037 0.000 1.212 444 G CA -1.003 44.114 45.100 0.028 0.000 0.939 444 G HN 0.380 nan 8.290 nan 0.000 0.513 445 P HA 0.120 nan 4.420 nan 0.000 0.245 445 P C 0.684 178.001 177.300 0.029 0.000 1.206 445 P CA 0.203 63.329 63.100 0.043 0.000 0.781 445 P CB 0.376 32.103 31.700 0.045 0.000 0.994 446 S N 0.000 115.714 115.700 0.023 0.000 2.498 446 S HA 0.000 4.490 4.470 0.033 0.000 0.327 446 S CA 0.000 58.210 58.200 0.016 0.000 1.107 446 S CB 0.000 63.208 63.200 0.013 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517