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_I DATA FIRST_RESID 301 DATA SEQUENCE EVQLQQSGPE LKKPGETVKI ScKATNYAFT DYSMHWVKQA PGGDLKYVGW DATA SEQUENCE INTETDEPTF ADDFKGRFAF SLDTSTSTAF LQINNLKNED TATYFcVRDR DATA SEQUENCE HDYGEIFTYW GQGTTVTVS 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 0.000 176.521 176.600 -0.132 0.000 1.382 301 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 301 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 302 V N 2.482 122.218 119.914 -0.298 0.000 2.617 302 V HA 0.056 4.175 4.120 -0.001 0.000 0.304 302 V C 0.257 176.192 176.094 -0.265 0.000 1.040 302 V CA 0.720 62.767 62.300 -0.422 0.000 1.149 302 V CB 0.762 31.869 31.823 -1.193 0.000 0.914 302 V HN 0.163 nan 8.190 nan 0.000 0.487 303 Q N 4.333 124.067 119.800 -0.111 0.000 2.305 303 Q HA 0.554 4.894 4.340 -0.001 0.000 0.271 303 Q C -1.471 174.535 176.000 0.010 0.000 1.046 303 Q CA -0.631 55.153 55.803 -0.033 0.000 0.798 303 Q CB 2.646 31.369 28.738 -0.026 0.000 1.286 303 Q HN 0.630 nan 8.270 nan 0.000 0.435 304 L N 2.736 123.983 121.223 0.040 0.000 2.319 304 L HA 0.392 4.732 4.340 -0.001 0.000 0.281 304 L C -0.553 176.338 176.870 0.035 0.000 1.005 304 L CA -0.693 54.169 54.840 0.037 0.000 0.828 304 L CB 1.847 43.932 42.059 0.044 0.000 1.227 304 L HN 0.412 nan 8.230 nan 0.000 0.415 305 Q N 3.391 123.194 119.800 0.004 0.000 2.348 305 Q HA 0.369 4.708 4.340 -0.001 0.000 0.265 305 Q C -1.051 174.955 176.000 0.011 0.000 0.998 305 Q CA -0.247 55.564 55.803 0.012 0.000 0.831 305 Q CB 1.482 30.217 28.738 -0.005 0.000 1.251 305 Q HN 0.485 nan 8.270 nan 0.000 0.456 306 Q N 1.126 120.950 119.800 0.039 0.000 2.193 306 Q HA 0.566 4.906 4.340 -0.001 0.000 0.246 306 Q C -0.171 175.864 176.000 0.058 0.000 0.959 306 Q CA -0.810 55.029 55.803 0.060 0.000 0.904 306 Q CB 1.425 30.215 28.738 0.087 0.000 1.238 306 Q HN 0.836 nan 8.270 nan 0.000 0.469 307 S N -0.297 115.450 115.700 0.078 0.000 2.617 307 S HA 0.429 4.899 4.470 -0.001 0.000 0.259 307 S C 0.519 175.155 174.600 0.060 0.000 1.301 307 S CA -0.565 57.677 58.200 0.069 0.000 0.984 307 S CB 0.451 63.705 63.200 0.090 0.000 0.954 307 S HN 0.707 nan 8.310 nan 0.000 0.572 308 G N 0.467 109.297 108.800 0.050 0.000 2.651 308 G HA2 0.490 4.450 3.960 -0.001 0.000 0.260 308 G HA3 0.490 4.450 3.960 -0.001 0.000 0.260 308 G C -2.441 172.486 174.900 0.045 0.000 1.216 308 G CA -1.495 43.630 45.100 0.042 0.000 0.913 308 G HN 0.671 nan 8.290 nan 0.000 0.535 309 P HA 0.208 nan 4.420 nan 0.000 0.269 309 P C -0.862 176.462 177.300 0.040 0.000 1.209 309 P CA 0.142 63.268 63.100 0.043 0.000 0.776 309 P CB 1.252 32.973 31.700 0.036 0.000 0.876 310 E N 1.397 121.624 120.200 0.045 0.000 2.256 310 E HA 0.384 4.734 4.350 -0.001 0.000 0.268 310 E C -1.002 175.619 176.600 0.034 0.000 0.877 310 E CA -0.912 55.508 56.400 0.033 0.000 0.757 310 E CB 2.218 31.933 29.700 0.026 0.000 1.183 310 E HN 0.295 nan 8.360 nan 0.000 0.418 311 L N 3.196 124.433 121.223 0.024 0.000 2.305 311 L HA 0.455 4.794 4.340 -0.001 0.000 0.284 311 L C -0.969 175.909 176.870 0.013 0.000 1.013 311 L CA -0.171 54.683 54.840 0.023 0.000 0.819 311 L CB 0.529 42.601 42.059 0.020 0.000 1.227 311 L HN 0.225 nan 8.230 nan 0.000 0.417 312 K N 3.357 123.765 120.400 0.012 0.000 2.444 312 K HA 0.569 4.889 4.320 -0.001 0.000 0.252 312 K C -0.924 175.677 176.600 0.003 0.000 0.993 312 K CA -1.120 55.167 56.287 0.001 0.000 0.847 312 K CB 1.925 34.419 32.500 -0.012 0.000 1.340 312 K HN 0.296 nan 8.250 nan 0.000 0.446 313 K N 1.203 121.600 120.400 -0.005 0.000 2.098 313 K HA 0.421 4.741 4.320 -0.001 0.000 0.258 313 K C -2.556 174.040 176.600 -0.007 0.000 0.973 313 K CA -2.063 54.222 56.287 -0.003 0.000 0.898 313 K CB 0.205 32.702 32.500 -0.005 0.000 1.057 313 K HN 0.171 nan 8.250 nan 0.000 0.447 314 P HA 0.013 nan 4.420 nan 0.000 0.264 314 P C 0.466 177.757 177.300 -0.015 0.000 1.183 314 P CA 0.978 64.075 63.100 -0.005 0.000 0.763 314 P CB 0.581 32.282 31.700 0.002 0.000 0.807 315 G N 1.414 110.200 108.800 -0.024 0.000 2.217 315 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.246 315 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.246 315 G C 0.276 175.150 174.900 -0.044 0.000 0.990 315 G CA -0.190 44.890 45.100 -0.033 0.000 0.627 315 G HN 0.541 nan 8.290 nan 0.000 0.522 316 E N 0.200 120.374 120.200 -0.043 0.000 2.622 316 E HA 0.564 4.914 4.350 -0.001 0.000 0.255 316 E C -0.059 176.497 176.600 -0.075 0.000 1.313 316 E CA 0.165 56.535 56.400 -0.051 0.000 1.011 316 E CB 0.505 30.181 29.700 -0.040 0.000 1.173 316 E HN 0.179 nan 8.360 nan 0.000 0.601 317 T N 0.293 114.799 114.554 -0.080 0.000 2.908 317 T HA 0.483 4.833 4.350 -0.001 0.000 0.290 317 T C -1.168 173.470 174.700 -0.104 0.000 1.034 317 T CA -0.651 61.383 62.100 -0.109 0.000 1.010 317 T CB 1.805 70.608 68.868 -0.108 0.000 1.068 317 T HN 0.195 nan 8.240 nan 0.000 0.481 318 V N 1.877 121.709 119.914 -0.138 0.000 2.808 318 V HA 0.722 4.842 4.120 -0.001 0.000 0.308 318 V C -1.544 174.466 176.094 -0.140 0.000 1.099 318 V CA -0.783 61.446 62.300 -0.117 0.000 0.920 318 V CB 1.986 33.742 31.823 -0.112 0.000 1.014 318 V HN 0.818 nan 8.190 nan 0.000 0.425 319 K N 6.510 126.859 120.400 -0.085 0.000 2.450 319 K HA 0.633 4.953 4.320 -0.001 0.000 0.257 319 K C -1.327 175.296 176.600 0.037 0.000 0.953 319 K CA -0.592 55.661 56.287 -0.056 0.000 0.844 319 K CB 1.429 33.886 32.500 -0.073 0.000 1.103 319 K HN 0.724 nan 8.250 nan 0.000 0.429 320 I N 3.298 123.891 120.570 0.040 0.000 2.392 320 I HA 0.198 4.368 4.170 -0.001 0.000 0.295 320 I C 0.216 176.493 176.117 0.266 0.000 0.985 320 I CA -0.549 60.822 61.300 0.119 0.000 1.221 320 I CB 1.854 39.889 38.000 0.057 0.000 1.366 320 I HN 0.634 nan 8.210 nan 0.000 0.467 321 S N 4.659 120.506 115.700 0.245 0.000 2.621 321 S HA 0.629 5.099 4.470 -0.001 0.000 0.302 321 S C -0.722 173.935 174.600 0.094 0.000 1.093 321 S CA -0.749 57.504 58.200 0.088 0.000 1.017 321 S CB 2.008 65.225 63.200 0.029 0.000 1.077 321 S HN 0.772 nan 8.310 nan 0.000 0.517 322 c N 2.774 121.349 118.600 -0.041 0.000 2.571 322 c HA 0.605 5.174 4.570 -0.001 0.000 0.343 322 c C -0.590 173.419 174.090 -0.136 0.000 1.082 322 c CA -0.571 55.734 56.329 -0.040 0.000 1.339 322 c CB -0.237 42.223 42.510 -0.084 0.000 1.893 322 c HN 1.091 nan 8.230 nan 0.000 0.445 323 K N 4.448 124.771 120.400 -0.129 0.000 2.227 323 K HA 0.718 5.038 4.320 -0.001 0.000 0.280 323 K C -0.075 176.441 176.600 -0.139 0.000 1.041 323 K CA -0.065 56.112 56.287 -0.183 0.000 0.905 323 K CB 1.210 33.617 32.500 -0.155 0.000 1.068 323 K HN 0.851 nan 8.250 nan 0.000 0.470 324 A N 2.964 125.663 122.820 -0.202 0.000 2.305 324 A HA 0.478 4.798 4.320 -0.001 0.000 0.322 324 A C -0.498 176.936 177.584 -0.250 0.000 1.187 324 A CA -0.572 51.378 52.037 -0.146 0.000 0.825 324 A CB 0.871 19.811 19.000 -0.099 0.000 1.164 324 A HN 0.807 nan 8.150 nan 0.000 0.498 325 T N -0.311 114.147 114.554 -0.161 0.000 2.900 325 T HA 0.583 4.932 4.350 -0.001 0.000 0.295 325 T C -0.071 174.568 174.700 -0.102 0.000 1.044 325 T CA -0.751 61.256 62.100 -0.155 0.000 0.995 325 T CB 1.247 70.057 68.868 -0.098 0.000 1.072 325 T HN 0.741 nan 8.240 nan 0.000 0.473 326 N N 0.146 118.785 118.700 -0.102 0.000 2.829 326 N HA -0.151 4.589 4.740 -0.001 0.000 0.250 326 N C -0.672 174.871 175.510 0.056 0.000 1.090 326 N CA 1.635 54.663 53.050 -0.036 0.000 0.781 326 N CB -1.981 36.483 38.487 -0.039 0.000 1.124 326 N HN 1.009 nan 8.380 nan 0.000 0.559 327 Y N -4.073 116.194 120.300 -0.057 0.000 2.624 327 Y HA 0.709 5.259 4.550 -0.000 0.000 0.334 327 Y C -0.721 175.220 175.900 0.068 0.000 1.155 327 Y CA -1.090 56.999 58.100 -0.019 0.000 1.046 327 Y CB 0.611 38.999 38.460 -0.119 0.000 1.316 327 Y HN 0.066 nan 8.280 nan 0.000 0.457 328 A N 3.104 126.072 122.820 0.247 0.000 2.444 328 A HA 0.232 4.552 4.320 -0.001 0.000 0.287 328 A C 0.598 178.310 177.584 0.214 0.000 1.195 328 A CA -0.283 51.849 52.037 0.158 0.000 0.858 328 A CB -0.928 18.178 19.000 0.176 0.000 1.117 328 A HN 0.920 nan 8.150 nan 0.000 0.521 329 F N 3.654 123.483 119.950 -0.202 0.000 2.087 329 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 329 F C 2.491 178.345 175.800 0.090 0.000 1.100 329 F CA 2.844 60.744 58.000 -0.167 0.000 1.226 329 F CB -0.288 38.588 39.000 -0.206 0.000 0.983 329 F HN 0.553 nan 8.300 nan 0.000 0.479 330 T N -3.369 111.177 114.554 -0.014 0.000 3.169 330 T HA 0.043 4.393 4.350 -0.001 0.000 0.250 330 T C 1.011 175.673 174.700 -0.063 0.000 1.111 330 T CA 0.676 62.704 62.100 -0.120 0.000 1.010 330 T CB -0.431 68.427 68.868 -0.017 0.000 0.984 330 T HN 0.157 nan 8.240 nan 0.000 0.537 331 D N -0.051 120.364 120.400 0.024 0.000 2.367 331 D HA 0.199 4.839 4.640 -0.001 0.000 0.207 331 D C -0.712 175.375 176.300 -0.356 0.000 1.034 331 D CA 0.360 54.290 54.000 -0.116 0.000 0.861 331 D CB 0.218 40.985 40.800 -0.055 0.000 0.943 331 D HN 0.519 nan 8.370 nan 0.000 0.515 332 Y N -0.154 120.116 120.300 -0.050 0.000 2.457 332 Y HA 0.361 4.911 4.550 -0.001 0.000 0.343 332 Y C 0.452 176.246 175.900 -0.177 0.000 0.994 332 Y CA -0.970 57.061 58.100 -0.116 0.000 1.031 332 Y CB 1.692 40.068 38.460 -0.140 0.000 1.246 332 Y HN -0.376 nan 8.280 nan 0.000 0.449 333 S N 2.403 118.064 115.700 -0.065 0.000 2.589 333 S HA 0.300 4.770 4.470 -0.001 0.000 0.265 333 S C -0.386 174.063 174.600 -0.253 0.000 1.342 333 S CA -0.353 57.765 58.200 -0.135 0.000 1.005 333 S CB 0.385 63.496 63.200 -0.149 0.000 0.909 333 S HN 0.557 nan 8.310 nan 0.000 0.555 334 M N 2.076 121.496 119.600 -0.300 0.000 2.227 334 M HA 0.402 4.881 4.480 -0.001 0.000 0.335 334 M C -1.275 174.687 176.300 -0.564 0.000 1.053 334 M CA -0.149 54.917 55.300 -0.390 0.000 0.973 334 M CB 0.711 33.137 32.600 -0.290 0.000 1.623 334 M HN 0.650 nan 8.290 nan 0.000 0.434 335 H N 2.419 121.179 119.070 -0.516 0.000 2.525 335 H HA 0.653 5.209 4.556 -0.001 0.000 0.340 335 H C -1.592 173.324 175.328 -0.687 0.000 1.168 335 H CA 0.192 55.972 56.048 -0.448 0.000 1.247 335 H CB 1.086 30.518 29.762 -0.550 0.000 1.568 335 H HN 0.706 nan 8.280 nan 0.000 0.536 336 W N 0.882 122.055 121.300 -0.213 0.000 2.915 336 W HA 0.600 5.259 4.660 -0.001 0.000 0.337 336 W C -1.310 175.189 176.519 -0.034 0.000 1.102 336 W CA -0.612 56.671 57.345 -0.104 0.000 1.224 336 W CB 1.613 31.029 29.460 -0.073 0.000 1.416 336 W HN 0.247 nan 8.180 nan 0.000 0.503 337 V N 2.636 122.780 119.914 0.384 0.000 2.709 337 V HA 0.436 4.555 4.120 -0.001 0.000 0.308 337 V C -0.578 175.786 176.094 0.450 0.000 1.062 337 V CA -1.580 60.950 62.300 0.384 0.000 0.901 337 V CB 1.920 33.996 31.823 0.422 0.000 1.003 337 V HN 0.425 nan 8.190 nan 0.000 0.425 338 K N 3.269 123.847 120.400 0.297 0.000 2.235 338 K HA 0.514 4.834 4.320 -0.001 0.000 0.266 338 K C -0.683 176.017 176.600 0.166 0.000 0.980 338 K CA -0.504 55.854 56.287 0.118 0.000 0.849 338 K CB 1.436 34.028 32.500 0.153 0.000 1.098 338 K HN 0.777 nan 8.250 nan 0.000 0.445 339 Q N 3.506 123.374 119.800 0.114 0.000 2.425 339 Q HA 0.355 4.695 4.340 -0.001 0.000 0.254 339 Q C -1.108 174.936 176.000 0.073 0.000 1.032 339 Q CA -0.595 55.314 55.803 0.178 0.000 0.798 339 Q CB 1.518 30.471 28.738 0.358 0.000 1.210 339 Q HN 0.782 nan 8.270 nan 0.000 0.491 340 A N 5.039 127.909 122.820 0.084 0.000 2.366 340 A HA 0.503 4.823 4.320 -0.001 0.000 0.249 340 A C -2.315 175.308 177.584 0.066 0.000 1.084 340 A CA -1.160 50.919 52.037 0.070 0.000 0.794 340 A CB -0.076 18.978 19.000 0.090 0.000 1.034 340 A HN 0.587 nan 8.150 nan 0.000 0.491 341 P HA 0.304 nan 4.420 nan 0.000 0.266 341 P C 0.947 178.277 177.300 0.051 0.000 1.195 341 P CA 1.817 64.949 63.100 0.053 0.000 0.768 341 P CB 0.722 32.451 31.700 0.050 0.000 0.838 342 G N 1.880 110.708 108.800 0.045 0.000 2.232 342 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.226 342 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.226 342 G C 0.856 175.779 174.900 0.039 0.000 0.996 342 G CA 0.218 45.341 45.100 0.039 0.000 0.626 342 G HN 1.049 nan 8.290 nan 0.000 0.509 343 G N -0.299 108.532 108.800 0.051 0.000 2.213 343 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.226 343 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.226 343 G C 0.127 175.062 174.900 0.057 0.000 0.992 343 G CA 0.988 46.118 45.100 0.050 0.000 0.632 343 G HN 1.646 nan 8.290 nan 0.000 0.511 344 D N 0.677 121.116 120.400 0.065 0.000 2.472 344 D HA 0.401 5.040 4.640 -0.001 0.000 0.237 344 D C 0.725 177.091 176.300 0.110 0.000 1.141 344 D CA 0.227 54.273 54.000 0.077 0.000 0.875 344 D CB 0.253 41.100 40.800 0.079 0.000 1.192 344 D HN 0.312 nan 8.370 nan 0.000 0.450 345 L N 3.958 125.254 121.223 0.122 0.000 2.322 345 L HA 0.473 4.813 4.340 -0.001 0.000 0.281 345 L C 0.095 177.094 176.870 0.214 0.000 1.014 345 L CA -0.848 54.100 54.840 0.179 0.000 0.815 345 L CB 1.398 43.564 42.059 0.178 0.000 1.247 345 L HN 0.282 nan 8.230 nan 0.000 0.421 346 K N 2.822 123.384 120.400 0.270 0.000 2.443 346 K HA 0.300 4.620 4.320 -0.001 0.000 0.252 346 K C -1.190 175.625 176.600 0.360 0.000 0.933 346 K CA -0.830 55.651 56.287 0.323 0.000 0.792 346 K CB 2.585 35.312 32.500 0.378 0.000 1.185 346 K HN 0.293 nan 8.250 nan 0.000 0.425 347 Y N 2.579 123.028 120.300 0.248 0.000 2.465 347 Y HA -0.013 4.537 4.550 -0.001 0.000 0.331 347 Y C 0.992 176.968 175.900 0.126 0.000 1.102 347 Y CA 0.324 58.566 58.100 0.236 0.000 1.358 347 Y CB 0.573 39.194 38.460 0.270 0.000 1.213 347 Y HN 0.371 nan 8.280 nan 0.000 0.525 348 V N 4.930 124.560 119.914 -0.473 0.000 2.492 348 V HA 0.336 4.455 4.120 -0.001 0.000 0.241 348 V C 1.119 177.025 176.094 -0.313 0.000 1.041 348 V CA 1.302 63.127 62.300 -0.791 0.000 1.057 348 V CB -0.575 30.906 31.823 -0.571 0.000 0.711 348 V HN 1.080 nan 8.190 nan 0.000 0.468 349 G N -1.081 107.386 108.800 -0.555 0.000 2.350 349 G HA2 0.244 4.203 3.960 -0.001 0.000 0.276 349 G HA3 0.244 4.203 3.960 -0.001 0.000 0.276 349 G C -2.090 172.807 174.900 -0.004 0.000 1.313 349 G CA -0.232 44.782 45.100 -0.143 0.000 0.903 349 G HN 0.482 nan 8.290 nan 0.000 0.490 350 W N -1.009 120.233 121.300 -0.097 0.000 3.074 350 W HA 0.799 5.459 4.660 -0.001 0.000 0.332 350 W C -1.912 174.404 176.519 -0.337 0.000 1.253 350 W CA -1.539 55.581 57.345 -0.375 0.000 1.180 350 W CB 1.033 30.284 29.460 -0.349 0.000 1.445 350 W HN 0.807 nan 8.180 nan 0.000 0.573 351 I N 2.936 123.349 120.570 -0.262 0.000 2.509 351 I HA 0.295 4.464 4.170 -0.001 0.000 0.293 351 I C -0.484 175.618 176.117 -0.026 0.000 1.020 351 I CA -0.720 60.441 61.300 -0.232 0.000 1.088 351 I CB 1.722 39.649 38.000 -0.122 0.000 1.267 351 I HN 0.434 nan 8.210 nan 0.000 0.430 352 N N 4.668 123.323 118.700 -0.075 0.000 2.411 352 N HA 0.054 4.794 4.740 -0.001 0.000 0.259 352 N C 0.690 176.189 175.510 -0.018 0.000 1.103 352 N CA 0.103 53.213 53.050 0.100 0.000 0.954 352 N CB 1.301 39.842 38.487 0.089 0.000 1.085 352 N HN 0.744 nan 8.380 nan 0.000 0.485 353 T N 0.345 114.847 114.554 -0.086 0.000 3.160 353 T HA 0.001 4.351 4.350 -0.001 0.000 0.257 353 T C 1.111 175.746 174.700 -0.108 0.000 1.147 353 T CA 0.459 62.442 62.100 -0.194 0.000 1.064 353 T CB 0.280 68.826 68.868 -0.536 0.000 0.949 353 T HN 0.482 nan 8.240 nan 0.000 0.526 354 E N 2.027 122.197 120.200 -0.049 0.000 2.206 354 E HA 0.017 4.366 4.350 -0.001 0.000 0.195 354 E C 2.188 178.791 176.600 0.004 0.000 0.935 354 E CA 1.227 57.616 56.400 -0.019 0.000 0.875 354 E CB -0.136 29.554 29.700 -0.017 0.000 0.841 354 E HN 0.573 nan 8.360 nan 0.000 0.477 355 T N -2.580 111.978 114.554 0.007 0.000 3.022 355 T HA 0.130 4.480 4.350 -0.001 0.000 0.250 355 T C 0.015 174.720 174.700 0.008 0.000 1.060 355 T CA 0.460 62.566 62.100 0.011 0.000 1.013 355 T CB 0.042 68.917 68.868 0.012 0.000 0.982 355 T HN 0.060 nan 8.240 nan 0.000 0.508 356 D N 1.544 121.946 120.400 0.004 0.000 3.079 356 D HA -0.146 4.494 4.640 -0.001 0.000 0.214 356 D C 0.032 176.324 176.300 -0.014 0.000 1.145 356 D CA 1.329 55.339 54.000 0.016 0.000 0.958 356 D CB -1.701 39.126 40.800 0.045 0.000 1.117 356 D HN 0.944 nan 8.370 nan 0.000 0.416 357 E N 0.907 121.071 120.200 -0.060 0.000 2.257 357 E HA 0.424 4.774 4.350 -0.001 0.000 0.278 357 E C -2.538 173.913 176.600 -0.248 0.000 1.049 357 E CA -1.440 54.891 56.400 -0.116 0.000 0.876 357 E CB 1.124 30.754 29.700 -0.115 0.000 1.035 357 E HN 0.059 nan 8.360 nan 0.000 0.419 358 P HA 0.211 nan 4.420 nan 0.000 0.293 358 P C -0.955 175.991 177.300 -0.590 0.000 1.291 358 P CA -0.661 62.219 63.100 -0.367 0.000 0.867 358 P CB 1.672 33.220 31.700 -0.254 0.000 1.074 359 T N 2.816 116.864 114.554 -0.844 0.000 2.881 359 T HA 0.531 4.881 4.350 -0.001 0.000 0.291 359 T C -0.651 173.765 174.700 -0.474 0.000 0.990 359 T CA -0.047 61.680 62.100 -0.622 0.000 0.976 359 T CB 0.182 68.612 68.868 -0.730 0.000 0.970 359 T HN 0.123 nan 8.240 nan 0.000 0.438 360 F N 1.584 121.548 119.950 0.024 0.000 2.458 360 F HA 0.729 5.256 4.527 -0.001 0.000 0.330 360 F C 0.814 176.725 175.800 0.185 0.000 1.082 360 F CA -1.235 56.814 58.000 0.082 0.000 0.995 360 F CB 1.035 40.015 39.000 -0.033 0.000 1.170 360 F HN 0.608 nan 8.300 nan 0.000 0.478 361 A N 1.395 124.488 122.820 0.455 0.000 2.407 361 A HA 0.172 4.492 4.320 -0.001 0.000 0.248 361 A C 1.072 178.870 177.584 0.357 0.000 1.082 361 A CA -0.504 51.803 52.037 0.449 0.000 0.785 361 A CB 0.083 19.411 19.000 0.547 0.000 1.020 361 A HN 0.858 nan 8.150 nan 0.000 0.489 362 D N 0.845 121.386 120.400 0.235 0.000 2.170 362 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 362 D C 0.583 176.886 176.300 0.005 0.000 1.004 362 D CA 1.969 56.039 54.000 0.116 0.000 0.860 362 D CB -0.062 40.789 40.800 0.085 0.000 0.931 362 D HN 0.629 nan 8.370 nan 0.000 0.448 363 D N -1.157 119.193 120.400 -0.084 0.000 2.338 363 D HA -0.012 4.627 4.640 -0.001 0.000 0.239 363 D C 0.720 176.541 176.300 -0.799 0.000 1.095 363 D CA 0.174 53.930 54.000 -0.408 0.000 0.888 363 D CB -0.061 40.428 40.800 -0.519 0.000 0.899 363 D HN 0.300 nan 8.370 nan 0.000 0.525 364 F N -0.017 119.829 119.950 -0.172 0.000 2.798 364 F HA 0.139 4.666 4.527 -0.001 0.000 0.328 364 F C 1.845 177.384 175.800 -0.434 0.000 1.098 364 F CA -0.528 57.230 58.000 -0.402 0.000 1.172 364 F CB 0.528 39.223 39.000 -0.509 0.000 1.072 364 F HN -0.312 nan 8.300 nan 0.000 0.555 365 K N 0.907 121.176 120.400 -0.219 0.000 1.990 365 K HA -0.208 4.112 4.320 -0.001 0.000 0.225 365 K C 2.320 178.610 176.600 -0.517 0.000 1.053 365 K CA 1.822 57.847 56.287 -0.436 0.000 0.982 365 K CB -1.375 31.026 32.500 -0.166 0.000 0.734 365 K HN 0.383 nan 8.250 nan 0.000 0.448 366 G N 1.212 109.860 108.800 -0.253 0.000 2.514 366 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.217 366 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.217 366 G C 1.576 176.385 174.900 -0.152 0.000 1.198 366 G CA 1.101 46.093 45.100 -0.181 0.000 0.780 366 G HN 0.358 nan 8.290 nan 0.000 0.565 367 R N -1.072 119.408 120.500 -0.034 0.000 2.334 367 R HA 0.266 4.606 4.340 -0.001 0.000 0.216 367 R C -0.333 175.894 176.300 -0.121 0.000 0.905 367 R CA -0.441 55.630 56.100 -0.048 0.000 1.064 367 R CB 0.222 30.510 30.300 -0.020 0.000 1.046 367 R HN 0.269 nan 8.270 nan 0.000 0.508 368 F N 0.705 120.459 119.950 -0.327 0.000 2.397 368 F HA 0.548 5.075 4.527 -0.000 0.000 0.331 368 F C 0.338 175.877 175.800 -0.436 0.000 1.090 368 F CA -1.305 56.496 58.000 -0.331 0.000 1.065 368 F CB 1.481 40.339 39.000 -0.238 0.000 1.184 368 F HN -0.140 nan 8.300 nan 0.000 0.499 369 A N 3.051 125.785 122.820 -0.143 0.000 2.422 369 A HA 0.795 5.114 4.320 -0.001 0.000 0.302 369 A C -1.761 175.842 177.584 0.031 0.000 1.041 369 A CA -0.487 51.516 52.037 -0.056 0.000 0.708 369 A CB 0.694 19.653 19.000 -0.069 0.000 1.257 369 A HN 0.427 nan 8.150 nan 0.000 0.414 370 F N 1.405 121.443 119.950 0.146 0.000 2.450 370 F HA 0.800 5.327 4.527 -0.001 0.000 0.332 370 F C 0.922 176.765 175.800 0.072 0.000 1.093 370 F CA -0.666 57.343 58.000 0.016 0.000 1.003 370 F CB 2.181 41.135 39.000 -0.076 0.000 1.151 370 F HN 0.774 nan 8.300 nan 0.000 0.474 371 S N 2.194 118.110 115.700 0.360 0.000 2.672 371 S HA 0.945 5.415 4.470 -0.001 0.000 0.271 371 S C -1.452 173.412 174.600 0.440 0.000 1.171 371 S CA -0.893 57.493 58.200 0.310 0.000 0.817 371 S CB 2.294 65.619 63.200 0.208 0.000 1.150 371 S HN 0.759 nan 8.310 nan 0.000 0.478 372 L N -2.015 119.459 121.223 0.418 0.000 2.600 372 L HA 0.920 5.260 4.340 -0.001 0.000 0.257 372 L C -1.879 175.238 176.870 0.412 0.000 1.048 372 L CA -0.543 54.570 54.840 0.456 0.000 0.869 372 L CB 1.514 43.812 42.059 0.399 0.000 1.482 372 L HN 0.770 nan 8.230 nan 0.000 0.408 373 D N -0.227 120.374 120.400 0.334 0.000 2.402 373 D HA 0.282 4.922 4.640 -0.001 0.000 0.252 373 D C 0.680 177.018 176.300 0.063 0.000 1.294 373 D CA 0.419 54.552 54.000 0.222 0.000 0.948 373 D CB 1.813 42.791 40.800 0.296 0.000 1.202 373 D HN 0.882 nan 8.370 nan 0.000 0.561 374 T N -0.127 114.496 114.554 0.116 0.000 2.915 374 T HA -0.105 4.244 4.350 -0.001 0.000 0.269 374 T C 1.732 176.410 174.700 -0.037 0.000 1.071 374 T CA 0.933 63.080 62.100 0.078 0.000 1.132 374 T CB 0.022 68.982 68.868 0.152 0.000 0.878 374 T HN 0.145 nan 8.240 nan 0.000 0.479 375 S N 1.841 117.532 115.700 -0.015 0.000 2.419 375 S HA -0.052 4.418 4.470 -0.001 0.000 0.233 375 S C 2.097 176.647 174.600 -0.082 0.000 1.016 375 S CA 1.537 59.718 58.200 -0.032 0.000 0.974 375 S CB -0.476 62.722 63.200 -0.004 0.000 0.786 375 S HN 0.929 nan 8.310 nan 0.000 0.492 376 T N -1.862 112.618 114.554 -0.123 0.000 3.129 376 T HA 0.301 4.651 4.350 -0.001 0.000 0.267 376 T C 0.399 174.881 174.700 -0.362 0.000 1.018 376 T CA 0.136 62.131 62.100 -0.175 0.000 0.903 376 T CB -0.022 68.788 68.868 -0.097 0.000 1.067 376 T HN 0.032 nan 8.240 nan 0.000 0.549 377 S N 1.087 116.451 115.700 -0.560 0.000 3.549 377 S HA -0.144 4.325 4.470 -0.001 0.000 0.366 377 S C 0.200 174.018 174.600 -1.305 0.000 1.012 377 S CA 0.864 58.332 58.200 -1.220 0.000 1.141 377 S CB -2.073 60.668 63.200 -0.765 0.000 0.910 377 S HN 0.816 nan 8.310 nan 0.000 0.471 378 T N 1.361 115.377 114.554 -0.897 0.000 2.841 378 T HA 0.728 5.077 4.350 -0.001 0.000 0.283 378 T C 0.069 174.551 174.700 -0.364 0.000 1.000 378 T CA 0.050 61.797 62.100 -0.588 0.000 0.977 378 T CB 1.882 70.412 68.868 -0.564 0.000 0.979 378 T HN 0.528 nan 8.240 nan 0.000 0.446 379 A N 2.591 125.303 122.820 -0.181 0.000 2.325 379 A HA 0.906 5.226 4.320 -0.001 0.000 0.333 379 A C -1.240 176.302 177.584 -0.070 0.000 1.155 379 A CA -0.599 51.498 52.037 0.101 0.000 0.814 379 A CB 0.541 19.730 19.000 0.315 0.000 1.206 379 A HN 0.702 nan 8.150 nan 0.000 0.482 380 F N 0.437 120.593 119.950 0.344 0.000 2.546 380 F HA 0.644 5.171 4.527 -0.001 0.000 0.320 380 F C -0.355 175.393 175.800 -0.087 0.000 1.076 380 F CA -0.837 57.265 58.000 0.169 0.000 0.928 380 F CB 2.254 41.298 39.000 0.073 0.000 1.189 380 F HN 0.424 nan 8.300 nan 0.000 0.465 381 L N 2.785 123.862 121.223 -0.243 0.000 2.372 381 L HA 0.516 4.855 4.340 -0.001 0.000 0.274 381 L C -1.027 175.667 176.870 -0.294 0.000 0.988 381 L CA -0.334 54.179 54.840 -0.545 0.000 0.833 381 L CB 1.645 42.866 42.059 -1.396 0.000 1.236 381 L HN 0.730 nan 8.230 nan 0.000 0.410 382 Q N 4.706 124.377 119.800 -0.216 0.000 2.312 382 Q HA 0.669 5.009 4.340 -0.001 0.000 0.263 382 Q C -1.557 174.205 176.000 -0.398 0.000 0.995 382 Q CA -0.595 55.060 55.803 -0.246 0.000 0.853 382 Q CB 1.718 30.356 28.738 -0.167 0.000 1.300 382 Q HN 0.793 nan 8.270 nan 0.000 0.448 383 I N 3.954 124.241 120.570 -0.472 0.000 2.355 383 I HA 0.364 4.533 4.170 -0.001 0.000 0.288 383 I C -0.482 175.398 176.117 -0.394 0.000 0.999 383 I CA -0.874 60.027 61.300 -0.665 0.000 1.163 383 I CB 1.344 38.862 38.000 -0.804 0.000 1.316 383 I HN 0.573 nan 8.210 nan 0.000 0.454 384 N N 5.290 123.789 118.700 -0.336 0.000 2.466 384 N HA 0.280 5.019 4.740 -0.001 0.000 0.294 384 N C -0.319 175.094 175.510 -0.163 0.000 1.129 384 N CA -0.584 52.343 53.050 -0.206 0.000 0.931 384 N CB 1.291 39.678 38.487 -0.167 0.000 1.193 384 N HN 0.570 nan 8.380 nan 0.000 0.500 385 N N 0.183 118.815 118.700 -0.113 0.000 2.688 385 N HA -0.199 4.540 4.740 -0.001 0.000 0.258 385 N C -0.671 174.796 175.510 -0.072 0.000 1.016 385 N CA -0.074 52.929 53.050 -0.078 0.000 0.747 385 N CB -1.022 37.426 38.487 -0.064 0.000 0.895 385 N HN 0.422 nan 8.380 nan 0.000 0.543 386 L N 0.587 121.762 121.223 -0.079 0.000 2.578 386 L HA -0.035 4.304 4.340 -0.001 0.000 0.279 386 L C 0.970 177.832 176.870 -0.013 0.000 1.227 386 L CA 1.075 55.880 54.840 -0.057 0.000 0.900 386 L CB 0.247 42.275 42.059 -0.051 0.000 1.144 386 L HN 0.204 nan 8.230 nan 0.000 0.496 387 K N 2.103 122.513 120.400 0.018 0.000 2.238 387 K HA 0.173 4.492 4.320 -0.001 0.000 0.239 387 K C 0.610 177.244 176.600 0.058 0.000 0.987 387 K CA -0.808 55.501 56.287 0.036 0.000 0.857 387 K CB 1.508 34.037 32.500 0.047 0.000 1.154 387 K HN 0.362 nan 8.250 nan 0.000 0.439 388 N N 1.820 120.550 118.700 0.050 0.000 2.137 388 N HA -0.235 4.505 4.740 -0.001 0.000 0.190 388 N C 1.318 176.879 175.510 0.084 0.000 1.017 388 N CA 2.019 55.104 53.050 0.058 0.000 0.859 388 N CB 0.129 38.642 38.487 0.044 0.000 1.002 388 N HN 0.647 nan 8.380 nan 0.000 0.428 389 E N -1.046 119.209 120.200 0.092 0.000 2.409 389 E HA -0.157 4.192 4.350 -0.001 0.000 0.198 389 E C 0.414 177.128 176.600 0.191 0.000 1.024 389 E CA 1.035 57.506 56.400 0.117 0.000 0.861 389 E CB -0.122 29.636 29.700 0.096 0.000 0.788 389 E HN 0.408 nan 8.360 nan 0.000 0.521 390 D N 1.238 121.768 120.400 0.218 0.000 2.347 390 D HA -0.030 4.610 4.640 -0.001 0.000 0.215 390 D C 0.053 176.555 176.300 0.337 0.000 0.976 390 D CA 0.552 54.759 54.000 0.345 0.000 0.884 390 D CB -0.085 40.867 40.800 0.254 0.000 0.915 390 D HN 0.064 nan 8.370 nan 0.000 0.526 391 T N 1.571 116.249 114.554 0.206 0.000 2.792 391 T HA 0.386 4.736 4.350 -0.001 0.000 0.286 391 T C 0.292 175.070 174.700 0.129 0.000 0.970 391 T CA 0.236 62.432 62.100 0.160 0.000 1.187 391 T CB 0.461 69.392 68.868 0.106 0.000 0.915 391 T HN 0.214 nan 8.240 nan 0.000 0.529 392 A N 3.513 126.389 122.820 0.093 0.000 2.402 392 A HA 0.597 4.917 4.320 -0.001 0.000 0.295 392 A C -0.556 176.946 177.584 -0.137 0.000 1.001 392 A CA -1.003 50.996 52.037 -0.063 0.000 0.592 392 A CB 0.662 19.537 19.000 -0.208 0.000 1.404 392 A HN 0.526 nan 8.150 nan 0.000 0.493 393 T N 1.097 115.536 114.554 -0.193 0.000 2.794 393 T HA 0.628 4.977 4.350 -0.001 0.000 0.280 393 T C -1.389 173.115 174.700 -0.326 0.000 0.987 393 T CA 0.305 62.299 62.100 -0.176 0.000 0.993 393 T CB 0.237 69.038 68.868 -0.112 0.000 0.939 393 T HN 0.356 nan 8.240 nan 0.000 0.449 394 Y N 2.164 122.451 120.300 -0.022 0.000 2.341 394 Y HA 0.596 5.146 4.550 -0.001 0.000 0.337 394 Y C -0.329 175.585 175.900 0.024 0.000 1.014 394 Y CA -1.080 57.114 58.100 0.156 0.000 1.111 394 Y CB 0.961 39.578 38.460 0.261 0.000 1.194 394 Y HN 0.542 nan 8.280 nan 0.000 0.462 395 F N 2.079 122.305 119.950 0.460 0.000 2.508 395 F HA 0.566 5.092 4.527 -0.000 0.000 0.325 395 F C -0.103 175.714 175.800 0.029 0.000 1.090 395 F CA -1.200 56.982 58.000 0.304 0.000 0.945 395 F CB 1.192 40.446 39.000 0.423 0.000 1.156 395 F HN 0.509 nan 8.300 nan 0.000 0.463 396 c N 1.370 119.875 118.600 -0.159 0.000 2.366 396 c HA 0.987 5.557 4.570 -0.001 0.000 0.345 396 c C -0.437 173.346 174.090 -0.512 0.000 1.209 396 c CA -1.033 54.775 56.329 -0.868 0.000 2.050 396 c CB 0.620 42.384 42.510 -1.244 0.000 2.359 396 c HN 0.618 nan 8.230 nan 0.000 0.527 397 V N 2.258 121.762 119.914 -0.683 0.000 2.932 397 V HA 0.629 4.748 4.120 -0.001 0.000 0.307 397 V C -0.414 175.330 176.094 -0.583 0.000 1.147 397 V CA -0.578 61.266 62.300 -0.760 0.000 0.951 397 V CB 1.704 32.696 31.823 -1.385 0.000 1.031 397 V HN 1.009 nan 8.190 nan 0.000 0.426 398 R N 1.775 122.010 120.500 -0.442 0.000 2.514 398 R HA 0.547 4.887 4.340 -0.001 0.000 0.301 398 R C -0.980 175.119 176.300 -0.335 0.000 0.962 398 R CA -0.457 55.449 56.100 -0.322 0.000 0.882 398 R CB 1.886 31.966 30.300 -0.366 0.000 1.143 398 R HN 1.026 nan 8.270 nan 0.000 0.452 399 D N 1.732 121.996 120.400 -0.226 0.000 2.478 399 D HA 0.090 4.729 4.640 -0.001 0.000 0.274 399 D C 0.915 177.115 176.300 -0.167 0.000 1.234 399 D CA -0.487 53.411 54.000 -0.170 0.000 1.069 399 D CB 0.728 41.492 40.800 -0.060 0.000 1.113 399 D HN 0.390 nan 8.370 nan 0.000 0.571 400 R N -1.550 118.851 120.500 -0.166 0.000 2.052 400 R HA -0.045 4.295 4.340 -0.001 0.000 0.226 400 R C 0.725 176.905 176.300 -0.201 0.000 1.145 400 R CA 0.882 56.799 56.100 -0.305 0.000 0.952 400 R CB -0.025 29.989 30.300 -0.478 0.000 0.847 400 R HN 0.524 nan 8.270 nan 0.000 0.431 401 H N -0.936 118.198 119.070 0.106 0.000 2.662 401 H HA 0.139 4.695 4.556 -0.001 0.000 0.268 401 H C -0.591 174.513 175.328 -0.375 0.000 1.152 401 H CA 0.059 56.109 56.048 0.004 0.000 1.072 401 H CB 0.634 30.450 29.762 0.091 0.000 1.660 401 H HN 0.330 nan 8.280 nan 0.000 0.584 402 D N -0.259 120.082 120.400 -0.098 0.000 2.907 402 D HA -0.237 4.402 4.640 -0.001 0.000 0.226 402 D C -0.328 175.724 176.300 -0.413 0.000 1.141 402 D CA 0.550 54.381 54.000 -0.283 0.000 0.779 402 D CB -1.565 38.916 40.800 -0.530 0.000 1.095 402 D HN 0.344 nan 8.370 nan 0.000 0.430 403 Y N -0.885 119.404 120.300 -0.018 0.000 2.500 403 Y HA 0.428 4.978 4.550 -0.000 0.000 0.246 403 Y C 2.078 177.921 175.900 -0.095 0.000 1.146 403 Y CA 0.284 58.345 58.100 -0.065 0.000 1.230 403 Y CB 0.731 39.179 38.460 -0.021 0.000 1.214 403 Y HN 0.182 nan 8.280 nan 0.000 0.526 404 G N 0.793 109.623 108.800 0.050 0.000 2.179 404 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.257 404 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.257 404 G C 0.879 175.766 174.900 -0.022 0.000 1.010 404 G CA 0.933 46.034 45.100 0.003 0.000 0.736 404 G HN 0.504 nan 8.290 nan 0.000 0.513 405 E N -0.935 119.270 120.200 0.009 0.000 2.166 405 E HA 0.294 4.643 4.350 -0.001 0.000 0.192 405 E C 0.924 177.448 176.600 -0.128 0.000 0.967 405 E CA 0.530 56.890 56.400 -0.066 0.000 0.840 405 E CB 0.574 30.273 29.700 -0.003 0.000 0.795 405 E HN 0.590 nan 8.360 nan 0.000 0.470 406 I N 1.919 122.456 120.570 -0.055 0.000 2.476 406 I HA 0.189 4.359 4.170 -0.001 0.000 0.281 406 I C -0.983 175.164 176.117 0.049 0.000 1.040 406 I CA -0.868 60.386 61.300 -0.076 0.000 1.094 406 I CB 1.213 39.157 38.000 -0.094 0.000 1.219 406 I HN -0.113 nan 8.210 nan 0.000 0.450 407 F N 4.568 124.379 119.950 -0.233 0.000 2.504 407 F HA 0.225 4.752 4.527 -0.000 0.000 0.369 407 F C 1.420 177.101 175.800 -0.200 0.000 1.082 407 F CA -0.108 57.712 58.000 -0.300 0.000 1.216 407 F CB 0.655 39.447 39.000 -0.347 0.000 1.108 407 F HN 0.447 nan 8.300 nan 0.000 0.554 408 T N 2.119 116.576 114.554 -0.161 0.000 3.085 408 T HA 0.103 4.453 4.350 -0.001 0.000 0.241 408 T C -0.526 173.932 174.700 -0.404 0.000 0.988 408 T CA 0.523 62.403 62.100 -0.366 0.000 1.117 408 T CB 0.007 68.455 68.868 -0.701 0.000 0.978 408 T HN 0.178 nan 8.240 nan 0.000 0.454 409 Y N 0.207 120.468 120.300 -0.065 0.000 2.335 409 Y HA 0.528 5.078 4.550 -0.000 0.000 0.338 409 Y C -1.011 174.888 175.900 -0.002 0.000 0.977 409 Y CA -2.008 56.093 58.100 0.001 0.000 1.114 409 Y CB 0.744 39.127 38.460 -0.127 0.000 1.182 409 Y HN 0.170 nan 8.280 nan 0.000 0.463 410 W N 1.319 122.659 121.300 0.066 0.000 2.627 410 W HA 0.694 5.353 4.660 -0.001 0.000 0.339 410 W C 0.485 177.064 176.519 0.101 0.000 1.058 410 W CA -1.199 56.173 57.345 0.045 0.000 1.223 410 W CB 1.440 30.900 29.460 0.001 0.000 1.389 410 W HN 0.699 nan 8.180 nan 0.000 0.541 411 G N 1.295 110.307 108.800 0.353 0.000 2.616 411 G HA2 0.212 4.171 3.960 -0.001 0.000 0.268 411 G HA3 0.212 4.171 3.960 -0.001 0.000 0.268 411 G C 0.575 175.720 174.900 0.409 0.000 1.213 411 G CA -0.411 44.847 45.100 0.265 0.000 0.926 411 G HN 0.527 nan 8.290 nan 0.000 0.523 412 Q N -0.161 119.795 119.800 0.259 0.000 2.444 412 Q HA 0.249 4.588 4.340 -0.001 0.000 0.206 412 Q C 0.776 176.872 176.000 0.161 0.000 0.948 412 Q CA 0.817 56.776 55.803 0.260 0.000 0.946 412 Q CB -0.317 28.506 28.738 0.142 0.000 1.027 412 Q HN 1.780 nan 8.270 nan 0.000 0.513 413 G N 0.395 109.148 108.800 -0.078 0.000 2.721 413 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.686 413 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.686 413 G C -0.909 173.842 174.900 -0.248 0.000 1.236 413 G CA -0.233 44.456 45.100 -0.686 0.000 0.786 413 G HN 0.211 nan 8.290 nan 0.000 0.616 414 T N 2.123 116.575 114.554 -0.170 0.000 2.840 414 T HA 0.636 4.985 4.350 -0.001 0.000 0.287 414 T C 0.246 174.976 174.700 0.051 0.000 0.991 414 T CA -0.147 61.959 62.100 0.012 0.000 0.964 414 T CB 1.532 70.473 68.868 0.121 0.000 0.954 414 T HN 0.784 nan 8.240 nan 0.000 0.438 415 T N 3.185 117.763 114.554 0.040 0.000 2.771 415 T HA 0.457 4.807 4.350 -0.001 0.000 0.291 415 T C 0.027 174.796 174.700 0.115 0.000 0.954 415 T CA -0.428 61.712 62.100 0.066 0.000 1.045 415 T CB 0.674 69.564 68.868 0.036 0.000 0.917 415 T HN 0.309 nan 8.240 nan 0.000 0.484 416 V N 4.414 124.438 119.914 0.182 0.000 2.384 416 V HA 0.423 4.543 4.120 -0.001 0.000 0.287 416 V C 0.230 176.409 176.094 0.142 0.000 1.020 416 V CA -0.687 61.717 62.300 0.173 0.000 0.850 416 V CB 1.805 33.776 31.823 0.248 0.000 0.987 416 V HN 0.952 nan 8.190 nan 0.000 0.436 417 T N 4.566 119.174 114.554 0.091 0.000 2.779 417 T HA 0.522 4.872 4.350 -0.001 0.000 0.280 417 T C -0.342 174.394 174.700 0.060 0.000 0.987 417 T CA -0.384 61.760 62.100 0.074 0.000 0.966 417 T CB 1.615 70.516 68.868 0.055 0.000 0.933 417 T HN 0.305 nan 8.240 nan 0.000 0.442 418 V N 4.252 124.203 119.914 0.062 0.000 2.328 418 V HA 0.399 4.518 4.120 -0.001 0.000 0.278 418 V C 0.779 176.895 176.094 0.037 0.000 1.021 418 V CA -0.726 61.602 62.300 0.045 0.000 0.838 418 V CB 1.005 32.860 31.823 0.052 0.000 0.999 418 V HN 1.094 nan 8.190 nan 0.000 0.447 419 S N 0.000 115.716 115.700 0.026 0.000 2.498 419 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 419 S CA 0.000 58.213 58.200 0.022 0.000 1.107 419 S CB 0.000 63.210 63.200 0.017 0.000 0.593 419 S HN 0.000 nan 8.310 nan 0.000 0.517