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 1n4x_1_H DATA FIRST_RESID 301 DATA SEQUENCE EVQLQQSGPE LKKPGETVKI ScKATNYAFT DYSMHWVKQA PGGDLKYVGW DATA SEQUENCE INTETDEPTF ADDFKGRFAF SLDTSTSTAF LQINNLKNED TATYFcVRDR DATA SEQUENCE HDYGEIFTYW GQGTTVTVSA 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 301 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E C 0.000 176.528 176.600 -0.121 0.000 1.382 301 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 301 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 302 V N 3.227 122.958 119.914 -0.306 0.000 2.655 302 V HA 0.214 4.338 4.120 0.006 0.000 0.300 302 V C 0.297 176.254 176.094 -0.228 0.000 1.044 302 V CA 0.559 62.598 62.300 -0.435 0.000 1.095 302 V CB 1.183 32.220 31.823 -1.310 0.000 0.952 302 V HN 0.504 nan 8.190 nan 0.000 0.485 303 Q N 4.934 124.683 119.800 -0.086 0.000 2.323 303 Q HA 0.617 4.960 4.340 0.006 0.000 0.271 303 Q C -1.422 174.587 176.000 0.016 0.000 1.048 303 Q CA -0.595 55.196 55.803 -0.021 0.000 0.792 303 Q CB 2.695 31.425 28.738 -0.014 0.000 1.280 303 Q HN 0.595 nan 8.270 nan 0.000 0.441 304 L N 2.679 123.922 121.223 0.034 0.000 2.345 304 L HA 0.390 4.733 4.340 0.006 0.000 0.274 304 L C -0.737 176.153 176.870 0.033 0.000 0.999 304 L CA -0.737 54.122 54.840 0.032 0.000 0.849 304 L CB 1.674 43.751 42.059 0.029 0.000 1.220 304 L HN 0.469 nan 8.230 nan 0.000 0.422 305 Q N 3.430 123.235 119.800 0.008 0.000 2.325 305 Q HA 0.379 4.723 4.340 0.006 0.000 0.262 305 Q C -1.023 174.985 176.000 0.013 0.000 0.968 305 Q CA -0.185 55.627 55.803 0.016 0.000 0.877 305 Q CB 1.380 30.118 28.738 0.001 0.000 1.253 305 Q HN 0.488 nan 8.270 nan 0.000 0.448 306 Q N 1.306 121.131 119.800 0.041 0.000 2.204 306 Q HA 0.563 4.906 4.340 0.006 0.000 0.254 306 Q C -0.246 175.788 176.000 0.057 0.000 0.981 306 Q CA -0.874 54.964 55.803 0.058 0.000 0.897 306 Q CB 1.470 30.262 28.738 0.091 0.000 1.273 306 Q HN 0.846 nan 8.270 nan 0.000 0.464 307 S N -0.292 115.452 115.700 0.074 0.000 2.608 307 S HA 0.405 4.878 4.470 0.006 0.000 0.261 307 S C 0.537 175.172 174.600 0.059 0.000 1.314 307 S CA -0.564 57.676 58.200 0.066 0.000 0.992 307 S CB 0.467 63.717 63.200 0.084 0.000 0.935 307 S HN 0.711 nan 8.310 nan 0.000 0.564 308 G N 0.656 109.485 108.800 0.048 0.000 2.651 308 G HA2 0.463 4.427 3.960 0.006 0.000 0.260 308 G HA3 0.463 4.427 3.960 0.006 0.000 0.260 308 G C -2.387 172.538 174.900 0.041 0.000 1.216 308 G CA -1.410 43.715 45.100 0.040 0.000 0.913 308 G HN 0.668 nan 8.290 nan 0.000 0.535 309 P HA 0.146 nan 4.420 nan 0.000 0.268 309 P C -0.726 176.594 177.300 0.034 0.000 1.208 309 P CA 0.252 63.374 63.100 0.037 0.000 0.777 309 P CB 1.078 32.797 31.700 0.032 0.000 0.875 310 E N 1.550 121.772 120.200 0.036 0.000 2.248 310 E HA 0.408 4.761 4.350 0.006 0.000 0.267 310 E C -0.839 175.776 176.600 0.026 0.000 0.877 310 E CA -0.880 55.535 56.400 0.025 0.000 0.759 310 E CB 2.479 32.188 29.700 0.016 0.000 1.182 310 E HN 0.417 nan 8.360 nan 0.000 0.418 311 L N 3.356 124.589 121.223 0.017 0.000 2.318 311 L HA 0.357 4.701 4.340 0.006 0.000 0.277 311 L C -0.829 176.046 176.870 0.009 0.000 1.008 311 L CA -0.464 54.387 54.840 0.017 0.000 0.846 311 L CB 0.401 42.470 42.059 0.016 0.000 1.220 311 L HN 0.152 nan 8.230 nan 0.000 0.423 312 K N 3.952 124.357 120.400 0.008 0.000 2.340 312 K HA 0.455 4.779 4.320 0.006 0.000 0.244 312 K C -1.039 175.561 176.600 -0.001 0.000 0.973 312 K CA -0.874 55.411 56.287 -0.003 0.000 0.828 312 K CB 2.688 35.179 32.500 -0.015 0.000 1.226 312 K HN 0.414 nan 8.250 nan 0.000 0.437 313 K N 1.781 122.176 120.400 -0.007 0.000 2.098 313 K HA 0.326 4.650 4.320 0.006 0.000 0.261 313 K C -2.396 174.199 176.600 -0.008 0.000 0.987 313 K CA -1.838 54.446 56.287 -0.005 0.000 0.916 313 K CB 0.811 33.307 32.500 -0.007 0.000 1.039 313 K HN 0.139 nan 8.250 nan 0.000 0.455 314 P HA -0.025 nan 4.420 nan 0.000 0.266 314 P C 0.149 177.440 177.300 -0.015 0.000 1.195 314 P CA 0.950 64.047 63.100 -0.005 0.000 0.768 314 P CB 0.605 32.306 31.700 0.001 0.000 0.838 315 G N 1.080 109.867 108.800 -0.021 0.000 2.253 315 G HA2 -0.239 3.724 3.960 0.006 0.000 0.251 315 G HA3 -0.239 3.724 3.960 0.006 0.000 0.251 315 G C 0.225 175.101 174.900 -0.040 0.000 0.998 315 G CA -0.100 44.983 45.100 -0.029 0.000 0.621 315 G HN 0.556 nan 8.290 nan 0.000 0.524 316 E N 0.339 120.514 120.200 -0.041 0.000 2.405 316 E HA 0.539 4.892 4.350 0.006 0.000 0.253 316 E C -0.069 176.487 176.600 -0.073 0.000 1.257 316 E CA 0.172 56.541 56.400 -0.050 0.000 0.960 316 E CB 0.518 30.193 29.700 -0.041 0.000 1.077 316 E HN 0.165 nan 8.360 nan 0.000 0.512 317 T N 0.522 115.027 114.554 -0.081 0.000 2.888 317 T HA 0.442 4.795 4.350 0.006 0.000 0.284 317 T C -1.054 173.578 174.700 -0.112 0.000 1.017 317 T CA -0.629 61.404 62.100 -0.111 0.000 1.022 317 T CB 1.626 70.429 68.868 -0.108 0.000 1.013 317 T HN 0.176 nan 8.240 nan 0.000 0.465 318 V N 2.399 122.222 119.914 -0.151 0.000 2.789 318 V HA 0.730 4.853 4.120 0.006 0.000 0.311 318 V C -1.307 174.692 176.094 -0.159 0.000 1.073 318 V CA -0.817 61.402 62.300 -0.135 0.000 0.921 318 V CB 1.921 33.661 31.823 -0.139 0.000 1.009 318 V HN 0.818 nan 8.190 nan 0.000 0.426 319 K N 6.479 126.821 120.400 -0.097 0.000 2.535 319 K HA 0.601 4.925 4.320 0.006 0.000 0.253 319 K C -1.306 175.312 176.600 0.030 0.000 0.953 319 K CA -0.559 55.691 56.287 -0.061 0.000 0.863 319 K CB 1.369 33.834 32.500 -0.059 0.000 1.111 319 K HN 0.717 nan 8.250 nan 0.000 0.431 320 I N 3.131 123.713 120.570 0.020 0.000 2.385 320 I HA 0.194 4.367 4.170 0.006 0.000 0.294 320 I C 0.258 176.520 176.117 0.242 0.000 0.988 320 I CA -0.455 60.904 61.300 0.099 0.000 1.265 320 I CB 1.817 39.838 38.000 0.036 0.000 1.388 320 I HN 0.623 nan 8.210 nan 0.000 0.480 321 S N 4.665 120.494 115.700 0.216 0.000 2.621 321 S HA 0.617 5.091 4.470 0.006 0.000 0.302 321 S C -0.779 173.851 174.600 0.050 0.000 1.093 321 S CA -0.760 57.456 58.200 0.027 0.000 1.017 321 S CB 1.980 65.167 63.200 -0.021 0.000 1.077 321 S HN 0.764 nan 8.310 nan 0.000 0.517 322 c N 2.686 121.232 118.600 -0.090 0.000 2.478 322 c HA 0.686 5.260 4.570 0.006 0.000 0.334 322 c C -0.700 173.300 174.090 -0.150 0.000 1.106 322 c CA -0.568 55.719 56.329 -0.071 0.000 1.363 322 c CB -0.172 42.262 42.510 -0.126 0.000 1.941 322 c HN 1.057 nan 8.230 nan 0.000 0.436 323 K N 4.298 124.622 120.400 -0.126 0.000 2.285 323 K HA 0.707 5.031 4.320 0.006 0.000 0.286 323 K C -0.020 176.518 176.600 -0.103 0.000 1.072 323 K CA 0.153 56.349 56.287 -0.152 0.000 0.913 323 K CB 0.994 33.424 32.500 -0.117 0.000 1.067 323 K HN 0.841 nan 8.250 nan 0.000 0.479 324 A N 3.607 126.348 122.820 -0.131 0.000 2.306 324 A HA 0.668 4.992 4.320 0.006 0.000 0.314 324 A C -0.669 176.791 177.584 -0.207 0.000 1.164 324 A CA -0.423 51.556 52.037 -0.095 0.000 0.822 324 A CB 0.922 19.898 19.000 -0.041 0.000 1.130 324 A HN 0.729 nan 8.150 nan 0.000 0.496 325 T N 1.207 115.674 114.554 -0.145 0.000 2.900 325 T HA 0.509 4.862 4.350 0.006 0.000 0.303 325 T C -0.088 174.568 174.700 -0.073 0.000 1.142 325 T CA -0.253 61.764 62.100 -0.139 0.000 1.007 325 T CB 1.238 70.058 68.868 -0.080 0.000 1.156 325 T HN 0.814 nan 8.240 nan 0.000 0.490 326 N N 0.747 119.404 118.700 -0.073 0.000 2.869 326 N HA -0.156 4.588 4.740 0.006 0.000 0.249 326 N C -1.042 174.521 175.510 0.088 0.000 1.104 326 N CA 1.517 54.563 53.050 -0.007 0.000 0.760 326 N CB -1.567 36.913 38.487 -0.012 0.000 1.108 326 N HN 0.808 nan 8.380 nan 0.000 0.555 327 Y N -4.302 115.963 120.300 -0.059 0.000 2.687 327 Y HA 0.621 5.174 4.550 0.005 0.000 0.338 327 Y C -1.043 174.884 175.900 0.044 0.000 1.189 327 Y CA -1.084 56.994 58.100 -0.036 0.000 1.097 327 Y CB 0.451 38.820 38.460 -0.151 0.000 1.342 327 Y HN 0.102 nan 8.280 nan 0.000 0.461 328 A N 3.533 126.481 122.820 0.215 0.000 2.444 328 A HA 0.296 4.619 4.320 0.006 0.000 0.287 328 A C 0.609 178.307 177.584 0.189 0.000 1.195 328 A CA -0.169 51.951 52.037 0.138 0.000 0.858 328 A CB -0.832 18.270 19.000 0.171 0.000 1.117 328 A HN 0.988 nan 8.150 nan 0.000 0.521 329 F N 3.611 123.435 119.950 -0.211 0.000 2.115 329 F HA -0.271 4.259 4.527 0.006 0.000 0.300 329 F C 2.509 178.373 175.800 0.107 0.000 1.092 329 F CA 2.872 60.782 58.000 -0.151 0.000 1.245 329 F CB -0.262 38.628 39.000 -0.183 0.000 0.995 329 F HN 0.568 nan 8.300 nan 0.000 0.481 330 T N -3.323 111.296 114.554 0.108 0.000 3.160 330 T HA -0.025 4.328 4.350 0.006 0.000 0.257 330 T C 1.181 175.883 174.700 0.004 0.000 1.147 330 T CA 0.892 62.996 62.100 0.006 0.000 1.064 330 T CB -0.420 68.499 68.868 0.084 0.000 0.949 330 T HN 0.200 nan 8.240 nan 0.000 0.526 331 D N -0.091 120.363 120.400 0.089 0.000 2.346 331 D HA 0.172 4.815 4.640 0.006 0.000 0.206 331 D C -0.542 175.599 176.300 -0.265 0.000 1.001 331 D CA 0.486 54.464 54.000 -0.036 0.000 0.871 331 D CB 0.171 41.002 40.800 0.051 0.000 0.943 331 D HN 0.495 nan 8.370 nan 0.000 0.518 332 Y N -0.117 120.157 120.300 -0.044 0.000 2.477 332 Y HA 0.372 4.926 4.550 0.006 0.000 0.347 332 Y C 0.461 176.258 175.900 -0.172 0.000 0.981 332 Y CA -1.032 57.003 58.100 -0.109 0.000 1.033 332 Y CB 1.651 40.029 38.460 -0.137 0.000 1.245 332 Y HN -0.387 nan 8.280 nan 0.000 0.455 333 S N 2.376 118.054 115.700 -0.038 0.000 2.593 333 S HA 0.341 4.814 4.470 0.006 0.000 0.269 333 S C -0.432 174.027 174.600 -0.235 0.000 1.334 333 S CA -0.440 57.692 58.200 -0.113 0.000 1.015 333 S CB 0.457 63.565 63.200 -0.154 0.000 0.912 333 S HN 0.552 nan 8.310 nan 0.000 0.541 334 M N 2.530 121.949 119.600 -0.302 0.000 2.227 334 M HA 0.403 4.886 4.480 0.006 0.000 0.335 334 M C -1.259 174.716 176.300 -0.541 0.000 1.053 334 M CA -0.125 54.944 55.300 -0.386 0.000 0.973 334 M CB 0.643 33.045 32.600 -0.330 0.000 1.623 334 M HN 0.663 nan 8.290 nan 0.000 0.434 335 H N 2.481 121.282 119.070 -0.449 0.000 2.525 335 H HA 0.661 5.221 4.556 0.005 0.000 0.340 335 H C -1.619 173.311 175.328 -0.664 0.000 1.168 335 H CA 0.141 55.950 56.048 -0.398 0.000 1.247 335 H CB 1.063 30.569 29.762 -0.427 0.000 1.568 335 H HN 0.711 nan 8.280 nan 0.000 0.536 336 W N 0.863 122.019 121.300 -0.239 0.000 2.839 336 W HA 0.582 5.244 4.660 0.004 0.000 0.334 336 W C -1.319 175.152 176.519 -0.080 0.000 1.064 336 W CA -0.608 56.660 57.345 -0.128 0.000 1.236 336 W CB 1.573 31.013 29.460 -0.033 0.000 1.405 336 W HN 0.254 nan 8.180 nan 0.000 0.478 337 V N 2.837 122.926 119.914 0.292 0.000 2.735 337 V HA 0.465 4.589 4.120 0.006 0.000 0.310 337 V C -0.498 175.823 176.094 0.378 0.000 1.061 337 V CA -1.568 60.916 62.300 0.307 0.000 0.913 337 V CB 1.933 33.937 31.823 0.302 0.000 1.005 337 V HN 0.411 nan 8.190 nan 0.000 0.428 338 K N 3.320 123.867 120.400 0.245 0.000 2.265 338 K HA 0.503 4.827 4.320 0.006 0.000 0.267 338 K C -0.651 176.017 176.600 0.115 0.000 0.994 338 K CA -0.486 55.817 56.287 0.026 0.000 0.860 338 K CB 1.329 33.866 32.500 0.062 0.000 1.099 338 K HN 0.777 nan 8.250 nan 0.000 0.448 339 Q N 3.622 123.462 119.800 0.066 0.000 2.400 339 Q HA 0.399 4.743 4.340 0.006 0.000 0.255 339 Q C -1.180 174.849 176.000 0.048 0.000 1.008 339 Q CA -0.600 55.299 55.803 0.160 0.000 0.841 339 Q CB 1.532 30.477 28.738 0.345 0.000 1.220 339 Q HN 0.762 nan 8.270 nan 0.000 0.474 340 A N 5.124 127.986 122.820 0.070 0.000 2.287 340 A HA 0.571 4.894 4.320 0.006 0.000 0.273 340 A C -2.341 175.279 177.584 0.060 0.000 1.091 340 A CA -1.408 50.664 52.037 0.058 0.000 0.817 340 A CB 0.005 19.053 19.000 0.081 0.000 1.069 340 A HN 0.637 nan 8.150 nan 0.000 0.492 341 P HA 0.272 nan 4.420 nan 0.000 0.264 341 P C 0.969 178.299 177.300 0.050 0.000 1.183 341 P CA 1.992 65.122 63.100 0.050 0.000 0.763 341 P CB 0.666 32.394 31.700 0.047 0.000 0.807 342 G N 2.117 110.945 108.800 0.046 0.000 2.284 342 G HA2 -0.058 3.905 3.960 0.006 0.000 0.216 342 G HA3 -0.058 3.905 3.960 0.006 0.000 0.216 342 G C 0.831 175.757 174.900 0.045 0.000 1.009 342 G CA 0.210 45.335 45.100 0.042 0.000 0.625 342 G HN 1.039 nan 8.290 nan 0.000 0.501 343 G N -0.251 108.583 108.800 0.057 0.000 2.201 343 G HA2 -0.082 3.882 3.960 0.006 0.000 0.212 343 G HA3 -0.082 3.882 3.960 0.006 0.000 0.212 343 G C 0.045 174.989 174.900 0.073 0.000 0.994 343 G CA 0.917 46.053 45.100 0.061 0.000 0.644 343 G HN 1.495 nan 8.290 nan 0.000 0.508 344 D N 0.742 121.188 120.400 0.077 0.000 2.455 344 D HA 0.418 5.062 4.640 0.006 0.000 0.241 344 D C 0.684 177.062 176.300 0.130 0.000 1.138 344 D CA 0.245 54.300 54.000 0.092 0.000 0.877 344 D CB 0.312 41.165 40.800 0.089 0.000 1.187 344 D HN 0.315 nan 8.370 nan 0.000 0.451 345 L N 4.110 125.423 121.223 0.151 0.000 2.296 345 L HA 0.451 4.795 4.340 0.006 0.000 0.286 345 L C 0.191 177.207 176.870 0.243 0.000 1.023 345 L CA -0.802 54.166 54.840 0.215 0.000 0.812 345 L CB 1.335 43.534 42.059 0.233 0.000 1.223 345 L HN 0.184 nan 8.230 nan 0.000 0.421 346 K N 2.844 123.414 120.400 0.284 0.000 2.397 346 K HA 0.307 4.631 4.320 0.006 0.000 0.253 346 K C -1.148 175.686 176.600 0.390 0.000 0.932 346 K CA -0.842 55.647 56.287 0.337 0.000 0.795 346 K CB 2.452 35.169 32.500 0.362 0.000 1.159 346 K HN 0.287 nan 8.250 nan 0.000 0.424 347 Y N 2.616 123.086 120.300 0.284 0.000 2.465 347 Y HA -0.017 4.537 4.550 0.006 0.000 0.331 347 Y C 1.002 177.041 175.900 0.231 0.000 1.102 347 Y CA 0.303 58.565 58.100 0.270 0.000 1.358 347 Y CB 0.589 39.233 38.460 0.307 0.000 1.213 347 Y HN 0.370 nan 8.280 nan 0.000 0.525 348 V N 4.835 124.544 119.914 -0.342 0.000 2.492 348 V HA 0.345 4.469 4.120 0.006 0.000 0.241 348 V C 1.099 177.043 176.094 -0.250 0.000 1.041 348 V CA 1.303 63.239 62.300 -0.606 0.000 1.057 348 V CB -0.564 30.964 31.823 -0.491 0.000 0.711 348 V HN 1.077 nan 8.190 nan 0.000 0.468 349 G N -1.095 107.383 108.800 -0.537 0.000 2.345 349 G HA2 0.250 4.213 3.960 0.006 0.000 0.285 349 G HA3 0.250 4.213 3.960 0.006 0.000 0.285 349 G C -2.115 172.741 174.900 -0.074 0.000 1.297 349 G CA -0.238 44.720 45.100 -0.238 0.000 0.875 349 G HN 0.464 nan 8.290 nan 0.000 0.506 350 W N -0.864 120.342 121.300 -0.156 0.000 3.118 350 W HA 0.807 5.470 4.660 0.005 0.000 0.328 350 W C -1.841 174.451 176.519 -0.378 0.000 1.239 350 W CA -1.654 55.453 57.345 -0.396 0.000 1.176 350 W CB 1.118 30.384 29.460 -0.324 0.000 1.433 350 W HN 0.788 nan 8.180 nan 0.000 0.562 351 I N 3.150 123.535 120.570 -0.308 0.000 2.465 351 I HA 0.281 4.455 4.170 0.006 0.000 0.291 351 I C -0.401 175.690 176.117 -0.042 0.000 1.014 351 I CA -0.682 60.465 61.300 -0.253 0.000 1.093 351 I CB 1.593 39.508 38.000 -0.142 0.000 1.267 351 I HN 0.437 nan 8.210 nan 0.000 0.431 352 N N 4.866 123.511 118.700 -0.091 0.000 2.420 352 N HA 0.033 4.777 4.740 0.006 0.000 0.262 352 N C 0.843 176.356 175.510 0.004 0.000 1.144 352 N CA 0.288 53.398 53.050 0.100 0.000 0.952 352 N CB 1.273 39.805 38.487 0.075 0.000 1.081 352 N HN 0.775 nan 8.380 nan 0.000 0.480 353 T N 0.511 115.031 114.554 -0.058 0.000 3.085 353 T HA -0.064 4.289 4.350 0.006 0.000 0.263 353 T C 1.234 175.914 174.700 -0.032 0.000 1.127 353 T CA 0.655 62.669 62.100 -0.143 0.000 1.103 353 T CB 0.204 68.755 68.868 -0.527 0.000 0.921 353 T HN 0.503 nan 8.240 nan 0.000 0.510 354 E N 2.200 122.398 120.200 -0.004 0.000 2.166 354 E HA -0.022 4.332 4.350 0.006 0.000 0.192 354 E C 2.139 178.762 176.600 0.038 0.000 0.967 354 E CA 1.356 57.771 56.400 0.024 0.000 0.840 354 E CB -0.293 29.416 29.700 0.014 0.000 0.795 354 E HN 0.632 nan 8.360 nan 0.000 0.470 355 T N -2.852 111.723 114.554 0.036 0.000 3.001 355 T HA 0.126 4.479 4.350 0.006 0.000 0.251 355 T C 0.367 175.085 174.700 0.031 0.000 1.040 355 T CA 0.507 62.627 62.100 0.033 0.000 0.985 355 T CB -0.108 68.777 68.868 0.028 0.000 1.011 355 T HN 0.116 nan 8.240 nan 0.000 0.509 356 D N 0.989 121.410 120.400 0.035 0.000 2.800 356 D HA -0.129 4.514 4.640 0.006 0.000 0.232 356 D C -0.879 175.431 176.300 0.017 0.000 1.137 356 D CA 0.581 54.610 54.000 0.048 0.000 0.718 356 D CB -1.100 39.745 40.800 0.075 0.000 1.084 356 D HN 0.501 nan 8.370 nan 0.000 0.432 357 E N 0.629 120.805 120.200 -0.039 0.000 2.151 357 E HA 0.466 4.819 4.350 0.006 0.000 0.275 357 E C -2.224 174.248 176.600 -0.213 0.000 0.936 357 E CA -1.703 54.644 56.400 -0.088 0.000 0.777 357 E CB 1.747 31.392 29.700 -0.092 0.000 1.108 357 E HN 0.251 nan 8.360 nan 0.000 0.401 358 P HA 0.361 nan 4.420 nan 0.000 0.287 358 P C -0.772 176.254 177.300 -0.457 0.000 1.270 358 P CA -0.549 62.383 63.100 -0.280 0.000 0.844 358 P CB 1.478 33.117 31.700 -0.101 0.000 1.068 359 T N 2.209 116.341 114.554 -0.703 0.000 3.011 359 T HA 0.517 4.871 4.350 0.006 0.000 0.303 359 T C -0.716 173.752 174.700 -0.387 0.000 0.997 359 T CA -0.013 61.793 62.100 -0.490 0.000 1.007 359 T CB 0.250 68.738 68.868 -0.632 0.000 1.017 359 T HN 0.127 nan 8.240 nan 0.000 0.443 360 F N 1.540 121.520 119.950 0.051 0.000 2.523 360 F HA 0.805 5.335 4.527 0.005 0.000 0.329 360 F C 0.677 176.594 175.800 0.195 0.000 1.061 360 F CA -0.958 57.102 58.000 0.100 0.000 0.967 360 F CB 1.245 40.245 39.000 -0.000 0.000 1.218 360 F HN 0.634 nan 8.300 nan 0.000 0.480 361 A N 0.420 123.525 122.820 0.475 0.000 2.281 361 A HA 0.462 4.785 4.320 0.006 0.000 0.329 361 A C -0.775 177.035 177.584 0.376 0.000 1.122 361 A CA -0.726 51.579 52.037 0.446 0.000 0.850 361 A CB 0.335 19.659 19.000 0.540 0.000 1.207 361 A HN 0.768 nan 8.150 nan 0.000 0.495 362 D N 1.337 121.877 120.400 0.234 0.000 7.547 362 D HA -0.158 4.485 4.640 0.006 0.000 0.125 362 D C 0.252 176.484 176.300 -0.114 0.000 1.148 362 D CA 2.108 56.150 54.000 0.069 0.000 0.811 362 D CB -0.340 40.489 40.800 0.048 0.000 1.599 362 D HN 0.552 nan 8.370 nan 0.000 0.920 363 D N 2.007 122.342 120.400 -0.109 0.000 2.955 363 D HA -0.317 4.327 4.640 0.006 0.000 0.205 363 D C 1.271 177.395 176.300 -0.294 0.000 1.104 363 D CA 1.167 55.043 54.000 -0.207 0.000 1.005 363 D CB -1.379 39.263 40.800 -0.264 0.000 1.123 363 D HN 0.457 nan 8.370 nan 0.000 0.407 364 F N 0.790 120.624 119.950 -0.193 0.000 2.365 364 F HA -0.060 4.470 4.527 0.005 0.000 0.300 364 F C 2.392 177.820 175.800 -0.620 0.000 1.090 364 F CA 1.284 59.031 58.000 -0.422 0.000 1.408 364 F CB -0.281 38.503 39.000 -0.359 0.000 1.060 364 F HN -0.080 nan 8.300 nan 0.000 0.534 365 K N 0.852 121.008 120.400 -0.406 0.000 2.160 365 K HA -0.123 4.201 4.320 0.006 0.000 0.206 365 K C 2.218 178.545 176.600 -0.455 0.000 1.047 365 K CA 1.384 57.270 56.287 -0.668 0.000 0.930 365 K CB -0.985 31.372 32.500 -0.238 0.000 0.720 365 K HN 0.238 nan 8.250 nan 0.000 0.450 366 G N 0.559 109.212 108.800 -0.245 0.000 2.739 366 G HA2 -0.296 3.668 3.960 0.006 0.000 0.216 366 G HA3 -0.296 3.668 3.960 0.006 0.000 0.216 366 G C 1.254 176.085 174.900 -0.114 0.000 1.298 366 G CA 1.218 46.233 45.100 -0.142 0.000 0.804 366 G HN 0.419 nan 8.290 nan 0.000 0.623 367 R N -0.945 119.555 120.500 0.000 0.000 2.362 367 R HA 0.290 4.633 4.340 0.006 0.000 0.227 367 R C -0.386 175.880 176.300 -0.056 0.000 0.905 367 R CA -0.473 55.620 56.100 -0.012 0.000 1.067 367 R CB 0.290 30.595 30.300 0.009 0.000 1.078 367 R HN 0.250 nan 8.270 nan 0.000 0.516 368 F N 0.942 120.693 119.950 -0.331 0.000 2.399 368 F HA 0.560 5.092 4.527 0.008 0.000 0.334 368 F C 0.344 175.849 175.800 -0.492 0.000 1.097 368 F CA -1.343 56.431 58.000 -0.375 0.000 1.076 368 F CB 1.533 40.332 39.000 -0.335 0.000 1.162 368 F HN -0.125 nan 8.300 nan 0.000 0.495 369 A N 3.269 125.984 122.820 -0.175 0.000 2.427 369 A HA 0.751 5.075 4.320 0.006 0.000 0.298 369 A C -1.683 175.908 177.584 0.011 0.000 1.036 369 A CA -0.524 51.469 52.037 -0.074 0.000 0.701 369 A CB 0.556 19.512 19.000 -0.072 0.000 1.250 369 A HN 0.414 nan 8.150 nan 0.000 0.412 370 F N 1.636 121.691 119.950 0.175 0.000 2.399 370 F HA 0.746 5.276 4.527 0.004 0.000 0.334 370 F C 1.053 176.906 175.800 0.088 0.000 1.097 370 F CA -0.512 57.510 58.000 0.037 0.000 1.076 370 F CB 2.000 40.979 39.000 -0.035 0.000 1.162 370 F HN 0.694 nan 8.300 nan 0.000 0.495 371 S N 2.204 118.125 115.700 0.367 0.000 2.638 371 S HA 0.945 5.418 4.470 0.006 0.000 0.274 371 S C -1.353 173.508 174.600 0.435 0.000 1.157 371 S CA -0.969 57.418 58.200 0.311 0.000 0.826 371 S CB 2.105 65.422 63.200 0.195 0.000 1.139 371 S HN 0.497 nan 8.310 nan 0.000 0.474 372 L N 0.422 121.878 121.223 0.388 0.000 2.409 372 L HA 0.695 5.038 4.340 0.006 0.000 0.255 372 L C -1.544 175.532 176.870 0.343 0.000 1.027 372 L CA -0.729 54.367 54.840 0.426 0.000 0.834 372 L CB 2.120 44.430 42.059 0.418 0.000 1.426 372 L HN 0.776 nan 8.230 nan 0.000 0.411 373 D N -0.061 120.482 120.400 0.238 0.000 2.363 373 D HA 0.122 4.766 4.640 0.006 0.000 0.258 373 D C 0.877 177.124 176.300 -0.089 0.000 1.259 373 D CA -0.038 54.036 54.000 0.124 0.000 0.921 373 D CB 1.394 42.322 40.800 0.214 0.000 1.201 373 D HN 0.709 nan 8.370 nan 0.000 0.524 374 T N -0.847 113.713 114.554 0.010 0.000 2.833 374 T HA -0.201 4.152 4.350 0.006 0.000 0.269 374 T C 1.867 176.510 174.700 -0.094 0.000 1.054 374 T CA 1.664 63.760 62.100 -0.008 0.000 1.135 374 T CB -0.191 68.780 68.868 0.173 0.000 0.869 374 T HN 0.229 nan 8.240 nan 0.000 0.466 375 S N 1.969 117.636 115.700 -0.055 0.000 2.423 375 S HA -0.092 4.381 4.470 0.006 0.000 0.231 375 S C 2.020 176.556 174.600 -0.105 0.000 1.014 375 S CA 1.224 59.391 58.200 -0.056 0.000 0.965 375 S CB -1.101 62.084 63.200 -0.024 0.000 0.785 375 S HN 0.820 nan 8.310 nan 0.000 0.495 376 T N -2.342 112.118 114.554 -0.156 0.000 3.129 376 T HA 0.378 4.732 4.350 0.006 0.000 0.267 376 T C 0.364 174.858 174.700 -0.345 0.000 1.018 376 T CA 0.189 62.180 62.100 -0.181 0.000 0.903 376 T CB -0.454 68.352 68.868 -0.103 0.000 1.067 376 T HN 0.220 nan 8.240 nan 0.000 0.549 377 S N 1.156 116.521 115.700 -0.558 0.000 3.550 377 S HA -0.135 4.338 4.470 0.006 0.000 0.372 377 S C 0.134 174.068 174.600 -1.110 0.000 0.966 377 S CA 0.840 58.406 58.200 -1.057 0.000 1.229 377 S CB -1.978 60.899 63.200 -0.537 0.000 0.917 377 S HN 0.836 nan 8.310 nan 0.000 0.496 378 T N 1.303 115.252 114.554 -1.008 0.000 2.861 378 T HA 0.735 5.089 4.350 0.006 0.000 0.287 378 T C 0.017 174.430 174.700 -0.479 0.000 1.003 378 T CA 0.023 61.736 62.100 -0.646 0.000 0.977 378 T CB 1.936 70.487 68.868 -0.528 0.000 0.996 378 T HN 0.542 nan 8.240 nan 0.000 0.448 379 A N 2.508 125.181 122.820 -0.244 0.000 2.340 379 A HA 0.932 5.255 4.320 0.006 0.000 0.331 379 A C -1.309 176.197 177.584 -0.130 0.000 1.140 379 A CA -0.615 51.488 52.037 0.109 0.000 0.801 379 A CB 0.637 19.850 19.000 0.355 0.000 1.234 379 A HN 0.700 nan 8.150 nan 0.000 0.469 380 F N 0.251 120.421 119.950 0.367 0.000 2.563 380 F HA 0.631 5.160 4.527 0.003 0.000 0.316 380 F C -0.438 175.332 175.800 -0.050 0.000 1.076 380 F CA -0.805 57.309 58.000 0.191 0.000 0.921 380 F CB 2.313 41.361 39.000 0.080 0.000 1.209 380 F HN 0.420 nan 8.300 nan 0.000 0.462 381 L N 2.853 123.948 121.223 -0.213 0.000 2.372 381 L HA 0.513 4.856 4.340 0.006 0.000 0.274 381 L C -1.055 175.624 176.870 -0.318 0.000 0.988 381 L CA -0.369 54.142 54.840 -0.548 0.000 0.833 381 L CB 1.616 42.843 42.059 -1.386 0.000 1.236 381 L HN 0.725 nan 8.230 nan 0.000 0.410 382 Q N 4.793 124.445 119.800 -0.246 0.000 2.316 382 Q HA 0.666 5.009 4.340 0.006 0.000 0.264 382 Q C -1.537 174.206 176.000 -0.428 0.000 0.987 382 Q CA -0.588 55.053 55.803 -0.270 0.000 0.852 382 Q CB 1.667 30.302 28.738 -0.172 0.000 1.287 382 Q HN 0.791 nan 8.270 nan 0.000 0.448 383 I N 3.588 123.859 120.570 -0.498 0.000 2.382 383 I HA 0.354 4.528 4.170 0.006 0.000 0.286 383 I C -0.593 175.298 176.117 -0.376 0.000 1.002 383 I CA -0.829 60.074 61.300 -0.662 0.000 1.135 383 I CB 1.651 39.146 38.000 -0.842 0.000 1.288 383 I HN 0.609 nan 8.210 nan 0.000 0.448 384 N N 3.381 121.904 118.700 -0.295 0.000 2.482 384 N HA 0.256 4.999 4.740 0.006 0.000 0.279 384 N C 0.187 175.613 175.510 -0.140 0.000 1.182 384 N CA -0.356 52.585 53.050 -0.181 0.000 0.969 384 N CB 0.507 38.910 38.487 -0.141 0.000 1.201 384 N HN 0.547 nan 8.380 nan 0.000 0.523 385 N N 0.285 118.927 118.700 -0.098 0.000 2.705 385 N HA -0.208 4.535 4.740 0.006 0.000 0.255 385 N C -1.200 174.275 175.510 -0.058 0.000 1.008 385 N CA 0.178 53.189 53.050 -0.066 0.000 0.742 385 N CB -1.081 37.376 38.487 -0.051 0.000 0.906 385 N HN 0.494 nan 8.380 nan 0.000 0.541 386 L N 0.059 121.239 121.223 -0.071 0.000 2.615 386 L HA -0.101 4.242 4.340 0.006 0.000 0.284 386 L C 1.061 177.926 176.870 -0.009 0.000 1.237 386 L CA 1.034 55.843 54.840 -0.052 0.000 0.905 386 L CB 0.188 42.215 42.059 -0.054 0.000 1.149 386 L HN 0.301 nan 8.230 nan 0.000 0.499 387 K N 2.602 123.016 120.400 0.023 0.000 2.295 387 K HA 0.276 4.599 4.320 0.006 0.000 0.239 387 K C 0.521 177.157 176.600 0.061 0.000 0.991 387 K CA -0.817 55.494 56.287 0.040 0.000 0.845 387 K CB 1.489 34.020 32.500 0.051 0.000 1.197 387 K HN 0.427 nan 8.250 nan 0.000 0.441 388 N N 1.413 120.144 118.700 0.052 0.000 2.205 388 N HA -0.240 4.503 4.740 0.006 0.000 0.186 388 N C 1.307 176.868 175.510 0.084 0.000 1.015 388 N CA 1.397 54.483 53.050 0.059 0.000 0.862 388 N CB 0.114 38.627 38.487 0.045 0.000 0.986 388 N HN 0.602 nan 8.380 nan 0.000 0.429 389 E N 0.679 120.934 120.200 0.092 0.000 2.333 389 E HA -0.174 4.179 4.350 0.006 0.000 0.198 389 E C 0.480 177.193 176.600 0.189 0.000 1.007 389 E CA 1.071 57.540 56.400 0.116 0.000 0.845 389 E CB 0.057 29.815 29.700 0.097 0.000 0.766 389 E HN 0.305 nan 8.360 nan 0.000 0.507 390 D N 1.044 121.575 120.400 0.218 0.000 2.347 390 D HA -0.027 4.617 4.640 0.006 0.000 0.213 390 D C 0.025 176.522 176.300 0.328 0.000 0.985 390 D CA 0.540 54.746 54.000 0.343 0.000 0.879 390 D CB -0.087 40.866 40.800 0.255 0.000 0.919 390 D HN 0.072 nan 8.370 nan 0.000 0.526 391 T N 1.645 116.319 114.554 0.200 0.000 2.792 391 T HA 0.377 4.730 4.350 0.006 0.000 0.286 391 T C 0.302 175.081 174.700 0.131 0.000 0.970 391 T CA 0.223 62.417 62.100 0.156 0.000 1.187 391 T CB 0.414 69.342 68.868 0.101 0.000 0.915 391 T HN 0.204 nan 8.240 nan 0.000 0.529 392 A N 3.502 126.388 122.820 0.111 0.000 2.415 392 A HA 0.625 4.949 4.320 0.006 0.000 0.294 392 A C -0.591 176.932 177.584 -0.102 0.000 1.019 392 A CA -1.023 50.984 52.037 -0.049 0.000 0.603 392 A CB 0.749 19.617 19.000 -0.220 0.000 1.382 392 A HN 0.511 nan 8.150 nan 0.000 0.483 393 T N 1.246 115.680 114.554 -0.201 0.000 2.758 393 T HA 0.614 4.968 4.350 0.006 0.000 0.285 393 T C -1.381 173.088 174.700 -0.386 0.000 0.981 393 T CA 0.281 62.255 62.100 -0.211 0.000 0.965 393 T CB 0.151 68.896 68.868 -0.205 0.000 0.927 393 T HN 0.351 nan 8.240 nan 0.000 0.448 394 Y N 2.230 122.474 120.300 -0.094 0.000 2.330 394 Y HA 0.591 5.143 4.550 0.003 0.000 0.336 394 Y C -0.230 175.644 175.900 -0.044 0.000 1.036 394 Y CA -1.142 57.005 58.100 0.079 0.000 1.125 394 Y CB 0.850 39.446 38.460 0.227 0.000 1.194 394 Y HN 0.539 nan 8.280 nan 0.000 0.469 395 F N 1.961 122.158 119.950 0.412 0.000 2.508 395 F HA 0.556 5.089 4.527 0.010 0.000 0.325 395 F C -0.117 175.656 175.800 -0.046 0.000 1.090 395 F CA -1.233 56.912 58.000 0.242 0.000 0.945 395 F CB 1.172 40.374 39.000 0.337 0.000 1.156 395 F HN 0.506 nan 8.300 nan 0.000 0.463 396 c N 1.503 119.978 118.600 -0.208 0.000 2.358 396 c HA 0.975 5.549 4.570 0.006 0.000 0.342 396 c C -0.439 173.322 174.090 -0.549 0.000 1.234 396 c CA -1.036 54.759 56.329 -0.891 0.000 1.969 396 c CB 0.429 42.213 42.510 -1.210 0.000 2.346 396 c HN 0.603 nan 8.230 nan 0.000 0.525 397 V N 2.773 122.265 119.914 -0.703 0.000 2.888 397 V HA 0.636 4.760 4.120 0.006 0.000 0.309 397 V C -0.335 175.459 176.094 -0.501 0.000 1.114 397 V CA -0.569 61.264 62.300 -0.778 0.000 0.940 397 V CB 1.756 32.692 31.823 -1.479 0.000 1.021 397 V HN 0.987 nan 8.190 nan 0.000 0.426 398 R N 1.633 121.934 120.500 -0.332 0.000 2.637 398 R HA 0.561 4.905 4.340 0.006 0.000 0.291 398 R C -1.096 175.147 176.300 -0.096 0.000 0.963 398 R CA -0.516 55.494 56.100 -0.151 0.000 0.901 398 R CB 1.943 32.113 30.300 -0.216 0.000 1.160 398 R HN 1.024 nan 8.270 nan 0.000 0.457 399 D N 1.245 121.666 120.400 0.036 0.000 2.466 399 D HA 0.098 4.742 4.640 0.006 0.000 0.262 399 D C 0.921 177.198 176.300 -0.039 0.000 1.177 399 D CA -0.592 53.427 54.000 0.033 0.000 1.035 399 D CB 0.836 41.694 40.800 0.096 0.000 1.105 399 D HN 0.403 nan 8.370 nan 0.000 0.551 400 R N -1.303 119.118 120.500 -0.132 0.000 2.057 400 R HA -0.077 4.266 4.340 0.006 0.000 0.229 400 R C 0.582 176.726 176.300 -0.261 0.000 1.136 400 R CA 0.986 56.906 56.100 -0.300 0.000 0.952 400 R CB 0.001 30.007 30.300 -0.491 0.000 0.848 400 R HN 0.538 nan 8.270 nan 0.000 0.430 401 H N -0.852 118.255 119.070 0.062 0.000 2.649 401 H HA 0.136 4.696 4.556 0.006 0.000 0.258 401 H C -0.689 174.325 175.328 -0.523 0.000 1.165 401 H CA 0.055 56.044 56.048 -0.099 0.000 1.006 401 H CB 0.519 30.280 29.762 -0.002 0.000 1.743 401 H HN 0.331 nan 8.280 nan 0.000 0.609 402 D N 0.007 120.287 120.400 -0.200 0.000 2.775 402 D HA -0.242 4.401 4.640 0.006 0.000 0.235 402 D C -0.467 175.554 176.300 -0.465 0.000 1.120 402 D CA 0.543 54.342 54.000 -0.335 0.000 0.708 402 D CB -1.489 38.981 40.800 -0.549 0.000 1.084 402 D HN 0.351 nan 8.370 nan 0.000 0.434 403 Y N -0.957 119.312 120.300 -0.052 0.000 2.527 403 Y HA 0.417 4.971 4.550 0.006 0.000 0.247 403 Y C 2.018 177.822 175.900 -0.160 0.000 1.138 403 Y CA 0.132 58.166 58.100 -0.109 0.000 1.228 403 Y CB 0.736 39.156 38.460 -0.066 0.000 1.252 403 Y HN 0.205 nan 8.280 nan 0.000 0.531 404 G N 0.975 109.769 108.800 -0.010 0.000 2.258 404 G HA2 -0.349 3.614 3.960 0.006 0.000 0.274 404 G HA3 -0.349 3.614 3.960 0.006 0.000 0.274 404 G C 0.864 175.578 174.900 -0.311 0.000 1.021 404 G CA 1.010 46.046 45.100 -0.107 0.000 0.798 404 G HN 0.521 nan 8.290 nan 0.000 0.507 405 E N -1.061 119.006 120.200 -0.221 0.000 2.251 405 E HA 0.301 4.654 4.350 0.006 0.000 0.194 405 E C 0.858 177.230 176.600 -0.380 0.000 0.964 405 E CA 0.417 56.654 56.400 -0.271 0.000 0.868 405 E CB 0.681 30.314 29.700 -0.110 0.000 0.828 405 E HN 0.586 nan 8.360 nan 0.000 0.481 406 I N 1.763 122.134 120.570 -0.332 0.000 2.503 406 I HA 0.183 4.357 4.170 0.006 0.000 0.282 406 I C -1.158 174.838 176.117 -0.200 0.000 1.059 406 I CA -0.824 60.295 61.300 -0.301 0.000 1.081 406 I CB 1.234 39.121 38.000 -0.187 0.000 1.210 406 I HN -0.127 nan 8.210 nan 0.000 0.450 407 F N 4.946 124.764 119.950 -0.221 0.000 2.438 407 F HA 0.243 4.774 4.527 0.007 0.000 0.360 407 F C 1.458 177.171 175.800 -0.145 0.000 1.118 407 F CA -0.226 57.614 58.000 -0.267 0.000 1.164 407 F CB 0.446 39.261 39.000 -0.309 0.000 1.131 407 F HN 0.414 nan 8.300 nan 0.000 0.527 408 T N 2.047 116.546 114.554 -0.091 0.000 2.980 408 T HA 0.050 4.404 4.350 0.006 0.000 0.239 408 T C -0.178 174.357 174.700 -0.275 0.000 1.011 408 T CA 0.740 62.655 62.100 -0.307 0.000 1.171 408 T CB -0.123 68.312 68.868 -0.722 0.000 0.873 408 T HN 0.147 nan 8.240 nan 0.000 0.431 409 Y N 0.052 120.340 120.300 -0.019 0.000 2.330 409 Y HA 0.498 5.051 4.550 0.005 0.000 0.336 409 Y C -0.854 175.033 175.900 -0.021 0.000 1.036 409 Y CA -1.881 56.228 58.100 0.015 0.000 1.125 409 Y CB 0.600 38.989 38.460 -0.119 0.000 1.194 409 Y HN 0.187 nan 8.280 nan 0.000 0.469 410 W N 1.091 122.415 121.300 0.039 0.000 2.736 410 W HA 0.683 5.345 4.660 0.004 0.000 0.335 410 W C 0.386 176.942 176.519 0.063 0.000 1.059 410 W CA -1.345 55.995 57.345 -0.009 0.000 1.226 410 W CB 1.510 30.908 29.460 -0.104 0.000 1.416 410 W HN 0.715 nan 8.180 nan 0.000 0.505 411 G N 1.300 110.285 108.800 0.308 0.000 2.621 411 G HA2 0.204 4.167 3.960 0.006 0.000 0.271 411 G HA3 0.204 4.167 3.960 0.006 0.000 0.271 411 G C 0.657 175.791 174.900 0.389 0.000 1.236 411 G CA -0.387 44.861 45.100 0.246 0.000 0.958 411 G HN 0.537 nan 8.290 nan 0.000 0.512 412 Q N -0.232 119.726 119.800 0.263 0.000 2.472 412 Q HA 0.224 4.567 4.340 0.006 0.000 0.208 412 Q C 0.829 176.983 176.000 0.257 0.000 0.958 412 Q CA 0.926 56.891 55.803 0.269 0.000 0.932 412 Q CB -0.370 28.456 28.738 0.147 0.000 1.007 412 Q HN 1.774 nan 8.270 nan 0.000 0.508 413 G N 0.286 109.155 108.800 0.114 0.000 2.721 413 G HA2 -0.154 3.809 3.960 0.006 0.000 0.686 413 G HA3 -0.154 3.809 3.960 0.006 0.000 0.686 413 G C -0.898 173.896 174.900 -0.177 0.000 1.236 413 G CA -0.219 44.617 45.100 -0.440 0.000 0.786 413 G HN 0.202 nan 8.290 nan 0.000 0.616 414 T N 2.208 116.680 114.554 -0.136 0.000 2.864 414 T HA 0.604 4.957 4.350 0.006 0.000 0.299 414 T C 0.345 175.074 174.700 0.049 0.000 1.011 414 T CA -0.099 62.012 62.100 0.019 0.000 0.975 414 T CB 1.356 70.294 68.868 0.116 0.000 0.962 414 T HN 0.785 nan 8.240 nan 0.000 0.448 415 T N 3.340 117.911 114.554 0.028 0.000 2.794 415 T HA 0.398 4.751 4.350 0.006 0.000 0.296 415 T C 0.151 174.910 174.700 0.099 0.000 0.949 415 T CA -0.347 61.785 62.100 0.053 0.000 1.101 415 T CB 0.530 69.415 68.868 0.028 0.000 0.905 415 T HN 0.297 nan 8.240 nan 0.000 0.516 416 V N 4.492 124.501 119.914 0.160 0.000 2.384 416 V HA 0.430 4.553 4.120 0.006 0.000 0.287 416 V C 0.236 176.402 176.094 0.119 0.000 1.020 416 V CA -0.686 61.700 62.300 0.143 0.000 0.850 416 V CB 1.819 33.759 31.823 0.196 0.000 0.987 416 V HN 0.946 nan 8.190 nan 0.000 0.436 417 T N 4.489 119.088 114.554 0.075 0.000 2.786 417 T HA 0.492 4.845 4.350 0.006 0.000 0.283 417 T C -0.347 174.382 174.700 0.049 0.000 0.992 417 T CA -0.385 61.752 62.100 0.062 0.000 0.954 417 T CB 1.552 70.448 68.868 0.047 0.000 0.934 417 T HN 0.316 nan 8.240 nan 0.000 0.440 418 V N 3.881 123.826 119.914 0.052 0.000 2.333 418 V HA 0.344 4.468 4.120 0.006 0.000 0.274 418 V C 0.633 176.746 176.094 0.031 0.000 1.028 418 V CA -0.423 61.900 62.300 0.037 0.000 0.851 418 V CB 0.889 32.738 31.823 0.043 0.000 1.000 418 V HN 0.954 nan 8.190 nan 0.000 0.456 419 S N 2.988 118.702 115.700 0.022 0.000 2.397 419 S HA 0.728 5.202 4.470 0.006 0.000 0.261 419 S C 0.715 175.324 174.600 0.016 0.000 1.187 419 S CA 0.130 58.341 58.200 0.019 0.000 1.023 419 S CB 0.563 63.773 63.200 0.015 0.000 1.103 419 S HN 0.959 nan 8.310 nan 0.000 0.474 420 A N 0.000 122.828 122.820 0.013 0.000 2.254 420 A HA 0.000 4.323 4.320 0.006 0.000 0.244 420 A CA 0.000 52.043 52.037 0.010 0.000 0.836 420 A CB 0.000 19.006 19.000 0.009 0.000 0.831 420 A HN 0.000 nan 8.150 nan 0.000 0.486