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 2qkp_1_D DATA FIRST_RESID 315 DATA SEQUENCE DRTTQQPFGN GYLSVEQANL ILNHLPLEIT FVNKDDIFQY YNDSVPAAEM DATA SEQUENCE VFKRTPSQVG RNVELCHPPK VLDKVKKVFE LLRNGQRDKV NMWFQSERLG DATA SEQUENCE KFVYVTYAAV RDQAGDFQGV LEYVQDIKPF FELD 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 315 D HA 0.000 nan 4.640 nan 0.000 0.175 315 D C 0.000 176.314 176.300 0.023 0.000 2.045 315 D CA 0.000 54.010 54.000 0.017 0.000 0.868 315 D CB 0.000 40.808 40.800 0.014 0.000 0.688 316 R N 0.538 121.049 120.500 0.019 0.000 2.280 316 R HA -0.012 4.328 4.340 0.001 0.000 0.207 316 R C 1.675 177.984 176.300 0.016 0.000 1.043 316 R CA 1.520 57.632 56.100 0.020 0.000 1.006 316 R CB 0.149 30.456 30.300 0.013 0.000 0.885 316 R HN 0.439 nan 8.270 nan 0.000 0.467 317 T N -3.442 111.119 114.554 0.012 0.000 3.069 317 T HA 0.085 4.436 4.350 0.001 0.000 0.252 317 T C 0.724 175.430 174.700 0.010 0.000 1.053 317 T CA -0.220 61.883 62.100 0.005 0.000 0.964 317 T CB 0.348 69.215 68.868 -0.002 0.000 1.005 317 T HN -0.158 nan 8.240 nan 0.000 0.532 318 T N 3.800 118.368 114.554 0.023 0.000 2.851 318 T HA 0.227 4.577 4.350 0.001 0.000 0.298 318 T C 0.041 174.776 174.700 0.058 0.000 0.977 318 T CA -0.506 61.611 62.100 0.028 0.000 1.126 318 T CB 0.903 69.788 68.868 0.028 0.000 0.916 318 T HN 0.215 nan 8.240 nan 0.000 0.529 319 Q N 3.065 122.894 119.800 0.047 0.000 2.311 319 Q HA 0.182 4.522 4.340 0.001 0.000 0.272 319 Q C 0.086 176.215 176.000 0.215 0.000 1.012 319 Q CA 0.467 56.334 55.803 0.107 0.000 0.891 319 Q CB 0.664 29.400 28.738 -0.003 0.000 1.201 319 Q HN 0.643 nan 8.270 nan 0.000 0.391 320 Q N 2.572 122.585 119.800 0.354 0.000 2.413 320 Q HA 0.470 4.810 4.340 0.001 0.000 0.276 320 Q C -2.457 173.750 176.000 0.345 0.000 1.099 320 Q CA -2.229 53.769 55.803 0.325 0.000 0.814 320 Q CB 1.914 30.781 28.738 0.214 0.000 1.379 320 Q HN 0.283 nan 8.270 nan 0.000 0.436 321 P HA 0.049 nan 4.420 nan 0.000 0.264 321 P C -1.301 175.861 177.300 -0.230 0.000 1.193 321 P CA 0.656 63.579 63.100 -0.295 0.000 0.763 321 P CB 0.192 31.720 31.700 -0.287 0.000 0.810 322 F N 2.164 121.980 119.950 -0.223 0.000 2.573 322 F HA 0.480 5.008 4.527 0.001 0.000 0.316 322 F C 1.188 176.898 175.800 -0.150 0.000 1.148 322 F CA 0.258 58.174 58.000 -0.141 0.000 0.940 322 F CB 1.886 40.832 39.000 -0.091 0.000 1.214 322 F HN 0.594 nan 8.300 nan 0.000 0.448 323 G N 3.466 112.284 108.800 0.029 0.000 2.651 323 G HA2 -0.361 3.599 3.960 0.001 0.000 0.315 323 G HA3 -0.361 3.599 3.960 0.001 0.000 0.315 323 G C 0.575 175.442 174.900 -0.055 0.000 1.258 323 G CA 0.555 45.652 45.100 -0.006 0.000 1.002 323 G HN 0.627 nan 8.290 nan 0.000 0.551 324 N N 2.833 121.507 118.700 -0.043 0.000 2.279 324 N HA 0.384 5.125 4.740 0.001 0.000 0.226 324 N C 0.786 176.255 175.510 -0.069 0.000 1.126 324 N CA 1.177 54.193 53.050 -0.057 0.000 0.846 324 N CB 0.888 39.357 38.487 -0.030 0.000 1.050 324 N HN 0.943 nan 8.380 nan 0.000 0.502 325 G N -0.525 108.210 108.800 -0.109 0.000 3.046 325 G HA2 0.377 4.337 3.960 0.001 0.000 0.137 325 G HA3 0.377 4.337 3.960 0.001 0.000 0.137 325 G C -1.824 172.869 174.900 -0.344 0.000 1.207 325 G CA -0.224 44.801 45.100 -0.124 0.000 1.218 325 G HN 0.115 nan 8.290 nan 0.000 0.625 326 Y N -0.544 119.796 120.300 0.066 0.000 2.504 326 Y HA 0.780 5.330 4.550 0.000 0.000 0.344 326 Y C -0.256 175.680 175.900 0.059 0.000 1.023 326 Y CA -0.686 57.472 58.100 0.098 0.000 1.020 326 Y CB 2.524 41.017 38.460 0.055 0.000 1.282 326 Y HN 0.377 nan 8.280 nan 0.000 0.454 327 L N 1.831 123.200 121.223 0.245 0.000 2.424 327 L HA 0.610 4.950 4.340 0.001 0.000 0.258 327 L C -0.439 176.458 176.870 0.044 0.000 0.995 327 L CA -1.057 53.763 54.840 -0.034 0.000 0.821 327 L CB 2.592 44.344 42.059 -0.512 0.000 1.383 327 L HN 0.709 nan 8.230 nan 0.000 0.410 328 S N -0.097 115.588 115.700 -0.025 0.000 2.632 328 S HA 0.309 4.779 4.470 0.001 0.000 0.267 328 S C 0.990 175.555 174.600 -0.060 0.000 1.276 328 S CA -0.801 57.407 58.200 0.013 0.000 0.998 328 S CB 1.692 64.891 63.200 -0.002 0.000 0.953 328 S HN 0.332 nan 8.310 nan 0.000 0.547 329 V N 1.299 121.231 119.914 0.029 0.000 2.332 329 V HA -0.191 3.929 4.120 0.001 0.000 0.248 329 V C 2.791 178.857 176.094 -0.047 0.000 1.055 329 V CA 2.434 64.741 62.300 0.011 0.000 1.038 329 V CB -1.202 30.655 31.823 0.058 0.000 0.651 329 V HN 1.067 nan 8.190 nan 0.000 0.450 330 E N -0.207 119.974 120.200 -0.032 0.000 2.058 330 E HA -0.312 4.038 4.350 0.001 0.000 0.194 330 E C 2.248 178.809 176.600 -0.066 0.000 0.997 330 E CA 1.920 58.299 56.400 -0.035 0.000 0.801 330 E CB -0.129 29.558 29.700 -0.023 0.000 0.746 330 E HN 0.703 nan 8.360 nan 0.000 0.450 331 Q N -0.129 119.610 119.800 -0.101 0.000 2.079 331 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 331 Q C 2.226 178.113 176.000 -0.189 0.000 0.974 331 Q CA 1.309 57.031 55.803 -0.135 0.000 0.840 331 Q CB -0.154 28.500 28.738 -0.140 0.000 0.898 331 Q HN 0.376 nan 8.270 nan 0.000 0.430 332 A N 1.337 123.978 122.820 -0.298 0.000 1.908 332 A HA -0.271 4.049 4.320 0.001 0.000 0.218 332 A C 1.843 179.329 177.584 -0.164 0.000 1.181 332 A CA 1.874 53.690 52.037 -0.368 0.000 0.627 332 A CB -0.756 17.843 19.000 -0.669 0.000 0.818 332 A HN 0.361 nan 8.150 nan 0.000 0.445 333 N N -0.038 118.605 118.700 -0.095 0.000 2.084 333 N HA -0.108 4.632 4.740 0.001 0.000 0.190 333 N C 1.563 177.092 175.510 0.033 0.000 1.030 333 N CA 1.721 54.767 53.050 -0.007 0.000 0.849 333 N CB -0.413 38.080 38.487 0.009 0.000 1.012 333 N HN 0.458 nan 8.380 nan 0.000 0.423 334 L N 0.119 121.351 121.223 0.014 0.000 2.012 334 L HA -0.181 4.159 4.340 0.001 0.000 0.210 334 L C 2.241 179.179 176.870 0.112 0.000 1.073 334 L CA 1.071 55.957 54.840 0.076 0.000 0.748 334 L CB -0.433 41.605 42.059 -0.035 0.000 0.891 334 L HN 0.272 nan 8.230 nan 0.000 0.431 335 I N -0.546 120.014 120.570 -0.016 0.000 2.179 335 I HA -0.333 3.837 4.170 0.001 0.000 0.242 335 I C 2.420 178.573 176.117 0.062 0.000 1.088 335 I CA 1.422 62.714 61.300 -0.015 0.000 1.357 335 I CB -0.247 37.702 38.000 -0.084 0.000 1.051 335 I HN 0.211 nan 8.210 nan 0.000 0.409 336 L N 0.506 121.762 121.223 0.055 0.000 2.083 336 L HA -0.221 4.120 4.340 0.001 0.000 0.209 336 L C 1.927 178.874 176.870 0.129 0.000 1.083 336 L CA 1.176 56.078 54.840 0.103 0.000 0.752 336 L CB -0.630 41.518 42.059 0.149 0.000 0.899 336 L HN 0.341 nan 8.230 nan 0.000 0.433 337 N N -1.216 117.563 118.700 0.131 0.000 2.515 337 N HA -0.100 4.641 4.740 0.001 0.000 0.185 337 N C 1.306 176.827 175.510 0.018 0.000 1.109 337 N CA 0.774 53.869 53.050 0.074 0.000 0.903 337 N CB -0.066 38.450 38.487 0.048 0.000 0.969 337 N HN 0.420 nan 8.380 nan 0.000 0.450 338 H N -0.608 118.468 119.070 0.009 0.000 2.622 338 H HA 0.315 4.871 4.556 0.001 0.000 0.269 338 H C 0.202 175.535 175.328 0.007 0.000 0.977 338 H CA -0.178 55.871 56.048 0.003 0.000 1.179 338 H CB 0.445 30.203 29.762 -0.007 0.000 1.458 338 H HN 0.007 nan 8.280 nan 0.000 0.531 339 L N 3.102 124.393 121.223 0.112 0.000 2.426 339 L HA 0.159 4.499 4.340 0.001 0.000 0.271 339 L C -1.571 175.331 176.870 0.053 0.000 1.169 339 L CA -1.592 53.291 54.840 0.070 0.000 0.836 339 L CB 0.701 42.792 42.059 0.054 0.000 1.112 339 L HN 0.038 nan 8.230 nan 0.000 0.465 340 P HA 0.210 nan 4.420 nan 0.000 0.218 340 P C -0.940 176.392 177.300 0.054 0.000 1.793 340 P CA 0.241 63.361 63.100 0.033 0.000 0.941 340 P CB -0.048 31.666 31.700 0.024 0.000 1.919 341 L N -0.202 121.065 121.223 0.073 0.000 2.445 341 L HA 0.404 4.744 4.340 0.001 0.000 0.262 341 L C 0.186 177.131 176.870 0.125 0.000 0.974 341 L CA -0.925 53.984 54.840 0.116 0.000 0.822 341 L CB 2.884 45.027 42.059 0.140 0.000 1.339 341 L HN -0.097 nan 8.230 nan 0.000 0.409 342 E N 3.416 123.699 120.200 0.139 0.000 2.194 342 E HA 0.465 4.815 4.350 0.001 0.000 0.284 342 E C -0.974 175.764 176.600 0.231 0.000 1.035 342 E CA -0.093 56.404 56.400 0.161 0.000 0.836 342 E CB 1.410 31.191 29.700 0.135 0.000 1.070 342 E HN 0.323 nan 8.360 nan 0.000 0.401 343 I N 2.496 123.215 120.570 0.249 0.000 2.433 343 I HA 0.292 4.463 4.170 0.001 0.000 0.292 343 I C -0.169 176.163 176.117 0.359 0.000 1.001 343 I CA -0.492 61.004 61.300 0.326 0.000 1.119 343 I CB 2.119 40.324 38.000 0.342 0.000 1.289 343 I HN 0.374 nan 8.210 nan 0.000 0.438 344 T N 5.620 120.433 114.554 0.432 0.000 2.893 344 T HA 0.509 4.859 4.350 0.001 0.000 0.293 344 T C -1.231 173.845 174.700 0.627 0.000 1.027 344 T CA -0.468 61.950 62.100 0.530 0.000 0.988 344 T CB 1.737 70.853 68.868 0.415 0.000 1.043 344 T HN 0.302 nan 8.240 nan 0.000 0.461 345 F N 3.116 123.400 119.950 0.557 0.000 2.529 345 F HA 0.743 5.270 4.527 0.000 0.000 0.320 345 F C -1.399 174.641 175.800 0.399 0.000 1.118 345 F CA -0.760 57.484 58.000 0.407 0.000 0.915 345 F CB 1.248 40.439 39.000 0.318 0.000 1.161 345 F HN 0.308 nan 8.300 nan 0.000 0.445 346 V N 6.285 125.812 119.914 -0.645 0.000 2.487 346 V HA 0.326 4.446 4.120 0.001 0.000 0.298 346 V C -0.495 175.053 176.094 -0.910 0.000 1.028 346 V CA -0.861 61.196 62.300 -0.405 0.000 0.860 346 V CB 1.605 33.473 31.823 0.075 0.000 0.991 346 V HN 0.864 nan 8.190 nan 0.000 0.427 347 N N 4.381 122.792 118.700 -0.482 0.000 2.366 347 N HA 0.189 4.929 4.740 0.001 0.000 0.277 347 N C 0.869 176.323 175.510 -0.094 0.000 1.275 347 N CA -0.616 52.255 53.050 -0.299 0.000 0.964 347 N CB 0.322 38.829 38.487 0.035 0.000 1.167 347 N HN 0.662 nan 8.380 nan 0.000 0.568 348 K N -1.827 118.576 120.400 0.006 0.000 2.515 348 K HA -0.028 4.293 4.320 0.001 0.000 0.196 348 K C -0.559 176.151 176.600 0.182 0.000 1.038 348 K CA 0.983 57.366 56.287 0.161 0.000 0.967 348 K CB -0.126 32.483 32.500 0.181 0.000 0.780 348 K HN 0.424 nan 8.250 nan 0.000 0.483 349 D N 2.069 122.540 120.400 0.119 0.000 2.358 349 D HA 0.012 4.652 4.640 0.001 0.000 0.224 349 D C -0.511 175.856 176.300 0.112 0.000 1.123 349 D CA 0.091 54.156 54.000 0.107 0.000 0.833 349 D CB 0.207 41.056 40.800 0.083 0.000 0.946 349 D HN 0.161 nan 8.370 nan 0.000 0.505 350 D N 0.646 121.132 120.400 0.144 0.000 2.911 350 D HA -0.166 4.474 4.640 0.001 0.000 0.227 350 D C 0.039 176.427 176.300 0.146 0.000 1.164 350 D CA 0.594 54.702 54.000 0.180 0.000 0.782 350 D CB -0.746 40.157 40.800 0.171 0.000 1.094 350 D HN 0.357 nan 8.370 nan 0.000 0.425 351 I N 0.839 121.480 120.570 0.117 0.000 2.365 351 I HA 0.195 4.365 4.170 0.001 0.000 0.291 351 I C 0.840 177.066 176.117 0.181 0.000 1.004 351 I CA -0.621 60.757 61.300 0.130 0.000 1.311 351 I CB 0.520 38.578 38.000 0.097 0.000 1.401 351 I HN -0.065 nan 8.210 nan 0.000 0.491 352 F N 6.661 126.648 119.950 0.062 0.000 2.468 352 F HA 0.104 4.631 4.527 0.000 0.000 0.356 352 F C 1.215 177.103 175.800 0.146 0.000 1.167 352 F CA 0.028 58.084 58.000 0.092 0.000 1.135 352 F CB 0.421 39.460 39.000 0.066 0.000 1.197 352 F HN 0.566 nan 8.300 nan 0.000 0.569 353 Q N 4.861 124.657 119.800 -0.007 0.000 2.297 353 Q HA 0.010 4.351 4.340 0.001 0.000 0.203 353 Q C -0.984 174.972 176.000 -0.073 0.000 0.931 353 Q CA 0.578 56.381 55.803 -0.000 0.000 0.885 353 Q CB 0.736 29.626 28.738 0.252 0.000 0.991 353 Q HN 0.731 nan 8.270 nan 0.000 0.498 354 Y N -0.043 120.125 120.300 -0.221 0.000 2.521 354 Y HA 0.348 4.898 4.550 0.001 0.000 0.332 354 Y C -1.932 174.151 175.900 0.305 0.000 1.121 354 Y CA -1.508 56.602 58.100 0.017 0.000 1.037 354 Y CB 1.148 39.700 38.460 0.155 0.000 1.330 354 Y HN 0.068 nan 8.280 nan 0.000 0.452 355 Y N 3.676 123.562 120.300 -0.690 0.000 2.562 355 Y HA 0.628 5.178 4.550 0.000 0.000 0.345 355 Y C -0.842 174.504 175.900 -0.923 0.000 1.045 355 Y CA -1.355 56.386 58.100 -0.599 0.000 1.028 355 Y CB 1.018 39.484 38.460 0.010 0.000 1.297 355 Y HN 0.727 nan 8.280 nan 0.000 0.463 356 N N 0.137 118.529 118.700 -0.514 0.000 2.366 356 N HA 0.146 4.886 4.740 0.001 0.000 0.277 356 N C -0.870 174.542 175.510 -0.164 0.000 1.275 356 N CA -0.246 52.637 53.050 -0.279 0.000 0.964 356 N CB 0.806 39.317 38.487 0.039 0.000 1.167 356 N HN 0.922 nan 8.380 nan 0.000 0.568 357 D N -2.114 118.234 120.400 -0.087 0.000 2.891 357 D HA 0.179 4.820 4.640 0.001 0.000 0.312 357 D C 0.340 176.618 176.300 -0.036 0.000 1.354 357 D CA -0.200 53.759 54.000 -0.068 0.000 0.838 357 D CB -0.142 40.602 40.800 -0.094 0.000 1.117 357 D HN 0.435 nan 8.370 nan 0.000 0.473 358 S N -0.753 114.943 115.700 -0.007 0.000 2.439 358 S HA 0.081 4.552 4.470 0.001 0.000 0.224 358 S C 0.645 175.232 174.600 -0.022 0.000 1.029 358 S CA 0.238 58.422 58.200 -0.028 0.000 0.946 358 S CB 0.265 63.466 63.200 0.001 0.000 0.797 358 S HN 0.191 nan 8.310 nan 0.000 0.504 359 V N 2.388 122.309 119.914 0.011 0.000 2.513 359 V HA 0.676 4.796 4.120 0.001 0.000 0.299 359 V C -2.900 173.207 176.094 0.022 0.000 1.035 359 V CA -2.438 59.867 62.300 0.009 0.000 0.889 359 V CB 1.099 32.927 31.823 0.009 0.000 0.988 359 V HN 0.101 nan 8.190 nan 0.000 0.440 360 P HA 0.220 nan 4.420 nan 0.000 0.267 360 P C 0.760 178.081 177.300 0.035 0.000 1.200 360 P CA 0.522 63.632 63.100 0.018 0.000 0.772 360 P CB 0.829 32.532 31.700 0.005 0.000 0.855 361 A N 3.165 126.015 122.820 0.049 0.000 1.986 361 A HA -0.198 4.123 4.320 0.001 0.000 0.220 361 A C 2.088 179.697 177.584 0.042 0.000 1.171 361 A CA 2.176 54.250 52.037 0.062 0.000 0.640 361 A CB -1.473 17.569 19.000 0.071 0.000 0.811 361 A HN 0.582 nan 8.150 nan 0.000 0.451 362 A N -0.628 122.209 122.820 0.029 0.000 2.014 362 A HA -0.053 4.267 4.320 0.001 0.000 0.218 362 A C 1.773 179.365 177.584 0.013 0.000 1.163 362 A CA 1.376 53.425 52.037 0.020 0.000 0.652 362 A CB -0.284 18.725 19.000 0.015 0.000 0.808 362 A HN 0.630 nan 8.150 nan 0.000 0.449 363 E N -0.763 119.443 120.200 0.010 0.000 2.474 363 E HA 0.172 4.522 4.350 0.001 0.000 0.195 363 E C -0.063 176.532 176.600 -0.008 0.000 1.039 363 E CA -0.383 56.016 56.400 -0.002 0.000 0.881 363 E CB 0.045 29.741 29.700 -0.007 0.000 0.970 363 E HN 0.586 nan 8.360 nan 0.000 0.486 364 M N 1.137 120.742 119.600 0.008 0.000 2.238 364 M HA -0.031 4.449 4.480 0.001 0.000 0.350 364 M C 1.229 177.510 176.300 -0.031 0.000 1.321 364 M CA -0.172 55.131 55.300 0.004 0.000 1.097 364 M CB 1.284 33.910 32.600 0.044 0.000 1.713 364 M HN -0.063 nan 8.290 nan 0.000 0.455 365 V N 3.399 123.246 119.914 -0.112 0.000 2.323 365 V HA -0.136 3.985 4.120 0.001 0.000 0.244 365 V C 0.342 176.284 176.094 -0.252 0.000 1.041 365 V CA 1.460 63.612 62.300 -0.246 0.000 1.025 365 V CB -0.253 31.293 31.823 -0.462 0.000 0.656 365 V HN 0.557 nan 8.190 nan 0.000 0.451 366 F N 1.262 121.243 119.950 0.052 0.000 2.388 366 F HA 0.490 5.018 4.527 0.002 0.000 0.358 366 F C 0.372 176.160 175.800 -0.019 0.000 1.122 366 F CA -1.770 56.242 58.000 0.021 0.000 1.056 366 F CB 0.630 39.641 39.000 0.019 0.000 1.155 366 F HN -0.147 nan 8.300 nan 0.000 0.461 367 K N 4.294 124.786 120.400 0.153 0.000 2.412 367 K HA 0.233 4.553 4.320 0.001 0.000 0.284 367 K C 0.203 176.780 176.600 -0.037 0.000 1.046 367 K CA -0.207 56.109 56.287 0.048 0.000 0.999 367 K CB 0.444 32.967 32.500 0.038 0.000 0.941 367 K HN 0.423 nan 8.250 nan 0.000 0.474 368 R N 1.214 121.623 120.500 -0.151 0.000 2.460 368 R HA 0.322 4.663 4.340 0.001 0.000 0.303 368 R C 0.195 176.351 176.300 -0.240 0.000 0.968 368 R CA -0.585 55.292 56.100 -0.371 0.000 0.889 368 R CB 1.302 31.036 30.300 -0.942 0.000 1.123 368 R HN 0.729 nan 8.270 nan 0.000 0.455 369 T N -0.820 113.673 114.554 -0.101 0.000 2.807 369 T HA 0.378 4.728 4.350 0.001 0.000 0.279 369 T C -1.955 172.847 174.700 0.169 0.000 0.993 369 T CA -2.146 59.981 62.100 0.045 0.000 0.970 369 T CB 2.099 70.985 68.868 0.030 0.000 0.950 369 T HN 0.124 nan 8.240 nan 0.000 0.441 370 P HA -0.136 nan 4.420 nan 0.000 0.217 370 P C 1.688 179.084 177.300 0.159 0.000 1.151 370 P CA 1.156 64.395 63.100 0.231 0.000 0.849 370 P CB -0.033 31.762 31.700 0.160 0.000 0.787 371 S N -0.552 115.219 115.700 0.117 0.000 2.402 371 S HA -0.250 4.221 4.470 0.001 0.000 0.233 371 S C 1.824 176.490 174.600 0.110 0.000 1.030 371 S CA 1.302 59.554 58.200 0.087 0.000 1.003 371 S CB -0.837 62.397 63.200 0.057 0.000 0.813 371 S HN 0.426 nan 8.310 nan 0.000 0.477 372 Q N 0.453 120.357 119.800 0.174 0.000 2.311 372 Q HA 0.092 4.432 4.340 0.001 0.000 0.203 372 Q C 0.132 176.347 176.000 0.357 0.000 0.954 372 Q CA 0.233 56.193 55.803 0.261 0.000 0.885 372 Q CB -0.042 28.866 28.738 0.283 0.000 0.963 372 Q HN 0.297 nan 8.270 nan 0.000 0.471 373 V N 0.948 120.969 119.914 0.179 0.000 2.529 373 V HA 0.107 4.227 4.120 0.001 0.000 0.292 373 V C 1.239 177.328 176.094 -0.008 0.000 1.028 373 V CA 1.374 63.618 62.300 -0.092 0.000 1.074 373 V CB 0.425 32.185 31.823 -0.105 0.000 0.958 373 V HN 0.661 nan 8.190 nan 0.000 0.481 374 G N 4.521 113.307 108.800 -0.023 0.000 2.176 374 G HA2 -0.219 3.742 3.960 0.001 0.000 0.253 374 G HA3 -0.219 3.742 3.960 0.001 0.000 0.253 374 G C 0.300 175.242 174.900 0.071 0.000 0.979 374 G CA 0.025 45.144 45.100 0.032 0.000 0.641 374 G HN 0.608 nan 8.290 nan 0.000 0.530 375 R N 0.208 120.776 120.500 0.113 0.000 2.536 375 R HA 0.380 4.720 4.340 0.001 0.000 0.279 375 R C 0.155 176.526 176.300 0.118 0.000 1.001 375 R CA -0.865 55.296 56.100 0.101 0.000 1.027 375 R CB 0.561 30.916 30.300 0.092 0.000 1.096 375 R HN 0.185 nan 8.270 nan 0.000 0.502 376 N N 0.778 119.521 118.700 0.072 0.000 2.454 376 N HA -0.060 4.680 4.740 0.001 0.000 0.254 376 N C 1.068 176.597 175.510 0.031 0.000 1.228 376 N CA 0.164 53.251 53.050 0.061 0.000 0.900 376 N CB 1.227 39.735 38.487 0.034 0.000 1.089 376 N HN 0.278 nan 8.380 nan 0.000 0.449 377 V N 3.810 123.745 119.914 0.036 0.000 2.568 377 V HA -0.217 3.904 4.120 0.001 0.000 0.253 377 V C 2.007 178.044 176.094 -0.096 0.000 1.072 377 V CA 1.637 63.911 62.300 -0.044 0.000 1.084 377 V CB -0.516 31.292 31.823 -0.025 0.000 0.676 377 V HN 0.702 nan 8.190 nan 0.000 0.469 378 E N -0.040 120.122 120.200 -0.063 0.000 2.171 378 E HA -0.223 4.127 4.350 0.001 0.000 0.197 378 E C 1.875 178.430 176.600 -0.076 0.000 0.997 378 E CA 1.232 57.592 56.400 -0.067 0.000 0.810 378 E CB -0.159 29.515 29.700 -0.044 0.000 0.738 378 E HN 0.545 nan 8.360 nan 0.000 0.467 379 L N -0.503 120.671 121.223 -0.081 0.000 2.607 379 L HA 0.064 4.404 4.340 0.001 0.000 0.228 379 L C 1.459 178.245 176.870 -0.139 0.000 1.123 379 L CA -0.168 54.624 54.840 -0.080 0.000 0.890 379 L CB 0.513 42.547 42.059 -0.043 0.000 1.103 379 L HN 0.175 nan 8.230 nan 0.000 0.468 380 C N -1.180 117.964 119.300 -0.261 0.000 2.906 380 C HA 0.273 4.733 4.460 0.001 0.000 0.274 380 C C 0.600 175.160 174.990 -0.717 0.000 1.257 380 C CA -0.271 58.454 59.018 -0.488 0.000 1.695 380 C CB -0.894 26.449 27.740 -0.662 0.000 1.958 380 C HN 0.331 nan 8.230 nan 0.000 0.619 381 H N 0.382 119.367 119.070 -0.142 0.000 2.930 381 H HA 0.365 4.921 4.556 0.000 0.000 0.371 381 H C -2.594 172.658 175.328 -0.127 0.000 1.169 381 H CA -1.449 54.506 56.048 -0.156 0.000 1.157 381 H CB 0.933 30.572 29.762 -0.205 0.000 1.789 381 H HN -0.027 nan 8.280 nan 0.000 0.547 382 P HA 0.092 nan 4.420 nan 0.000 0.272 382 P C -2.126 175.146 177.300 -0.048 0.000 1.230 382 P CA -1.240 61.844 63.100 -0.028 0.000 0.788 382 P CB 0.752 32.430 31.700 -0.037 0.000 0.949 383 P HA -0.250 nan 4.420 nan 0.000 0.214 383 P C 1.252 178.499 177.300 -0.089 0.000 1.172 383 P CA 2.342 65.401 63.100 -0.068 0.000 0.925 383 P CB -0.280 31.385 31.700 -0.058 0.000 0.793 384 K N -0.961 119.385 120.400 -0.089 0.000 2.283 384 K HA -0.033 4.288 4.320 0.001 0.000 0.202 384 K C 1.688 178.202 176.600 -0.143 0.000 1.048 384 K CA 1.164 57.388 56.287 -0.106 0.000 0.948 384 K CB -1.554 30.891 32.500 -0.092 0.000 0.742 384 K HN 0.055 nan 8.250 nan 0.000 0.458 385 V N 0.748 120.568 119.914 -0.157 0.000 2.346 385 V HA -0.104 4.016 4.120 0.001 0.000 0.244 385 V C 2.043 177.966 176.094 -0.285 0.000 1.037 385 V CA 1.096 63.253 62.300 -0.238 0.000 1.029 385 V CB -0.440 31.230 31.823 -0.255 0.000 0.663 385 V HN 0.233 nan 8.190 nan 0.000 0.454 386 L N 0.563 121.665 121.223 -0.201 0.000 2.083 386 L HA -0.169 4.171 4.340 0.001 0.000 0.209 386 L C 2.237 178.978 176.870 -0.216 0.000 1.083 386 L CA 2.078 56.797 54.840 -0.201 0.000 0.752 386 L CB -0.953 41.038 42.059 -0.112 0.000 0.899 386 L HN 0.400 nan 8.230 nan 0.000 0.433 387 D N -0.412 119.885 120.400 -0.170 0.000 2.126 387 D HA -0.251 4.390 4.640 0.001 0.000 0.190 387 D C 1.874 178.067 176.300 -0.179 0.000 1.001 387 D CA 1.487 55.396 54.000 -0.151 0.000 0.841 387 D CB 0.194 40.921 40.800 -0.122 0.000 0.949 387 D HN 0.311 nan 8.370 nan 0.000 0.446 388 K N 0.374 120.649 120.400 -0.208 0.000 2.026 388 K HA -0.080 4.241 4.320 0.001 0.000 0.208 388 K C 2.413 178.837 176.600 -0.293 0.000 1.048 388 K CA 0.471 56.622 56.287 -0.227 0.000 0.929 388 K CB -0.802 31.558 32.500 -0.234 0.000 0.713 388 K HN 0.167 nan 8.250 nan 0.000 0.439 389 V N 2.323 122.001 119.914 -0.393 0.000 2.287 389 V HA -0.262 3.858 4.120 0.001 0.000 0.248 389 V C 2.408 178.213 176.094 -0.481 0.000 1.053 389 V CA 1.719 63.685 62.300 -0.556 0.000 1.027 389 V CB -0.450 30.939 31.823 -0.722 0.000 0.646 389 V HN 0.348 nan 8.190 nan 0.000 0.447 390 K N -0.086 120.101 120.400 -0.354 0.000 2.034 390 K HA -0.267 4.053 4.320 0.001 0.000 0.214 390 K C 2.280 178.815 176.600 -0.108 0.000 1.051 390 K CA 1.906 58.067 56.287 -0.211 0.000 0.931 390 K CB -0.288 32.117 32.500 -0.158 0.000 0.715 390 K HN 0.438 nan 8.250 nan 0.000 0.446 391 K N 0.490 120.817 120.400 -0.121 0.000 2.026 391 K HA -0.112 4.208 4.320 0.001 0.000 0.208 391 K C 2.192 178.763 176.600 -0.048 0.000 1.048 391 K CA 1.339 57.578 56.287 -0.080 0.000 0.929 391 K CB -0.212 32.232 32.500 -0.093 0.000 0.713 391 K HN -0.037 nan 8.250 nan 0.000 0.439 392 V N 1.164 121.037 119.914 -0.069 0.000 2.255 392 V HA -0.262 3.858 4.120 0.001 0.000 0.247 392 V C 2.169 178.330 176.094 0.112 0.000 1.051 392 V CA 1.823 64.108 62.300 -0.025 0.000 1.018 392 V CB -0.611 31.107 31.823 -0.175 0.000 0.641 392 V HN 0.134 nan 8.190 nan 0.000 0.445 393 F N 0.755 120.617 119.950 -0.148 0.000 2.161 393 F HA -0.170 4.357 4.527 0.000 0.000 0.300 393 F C 2.595 178.324 175.800 -0.119 0.000 1.089 393 F CA 1.699 59.651 58.000 -0.081 0.000 1.282 393 F CB -0.793 38.169 39.000 -0.064 0.000 1.010 393 F HN 0.339 nan 8.300 nan 0.000 0.485 394 E N 0.711 120.950 120.200 0.065 0.000 2.051 394 E HA -0.220 4.131 4.350 0.001 0.000 0.192 394 E C 2.216 178.774 176.600 -0.070 0.000 0.991 394 E CA 1.477 57.854 56.400 -0.038 0.000 0.799 394 E CB -0.501 29.180 29.700 -0.033 0.000 0.748 394 E HN 0.417 nan 8.360 nan 0.000 0.449 395 L N 0.711 121.914 121.223 -0.033 0.000 2.046 395 L HA -0.198 4.142 4.340 0.001 0.000 0.208 395 L C 2.761 179.613 176.870 -0.031 0.000 1.077 395 L CA 0.991 55.815 54.840 -0.027 0.000 0.747 395 L CB -0.408 41.648 42.059 -0.004 0.000 0.896 395 L HN 0.202 nan 8.230 nan 0.000 0.432 396 L N -0.821 120.386 121.223 -0.028 0.000 2.027 396 L HA -0.191 4.149 4.340 0.001 0.000 0.206 396 L C 2.830 179.620 176.870 -0.133 0.000 1.074 396 L CA 1.194 56.039 54.840 0.010 0.000 0.745 396 L CB -0.551 41.555 42.059 0.078 0.000 0.898 396 L HN 0.209 nan 8.230 nan 0.000 0.433 397 R N 0.469 120.690 120.500 -0.465 0.000 2.091 397 R HA -0.152 4.188 4.340 0.001 0.000 0.238 397 R C 1.893 177.944 176.300 -0.416 0.000 1.136 397 R CA 1.706 57.239 56.100 -0.946 0.000 0.959 397 R CB -0.074 29.706 30.300 -0.866 0.000 0.856 397 R HN 0.427 nan 8.270 nan 0.000 0.437 398 N N -0.782 117.789 118.700 -0.215 0.000 2.494 398 N HA -0.001 4.739 4.740 0.001 0.000 0.182 398 N C 1.042 176.520 175.510 -0.053 0.000 1.076 398 N CA 1.203 54.186 53.050 -0.111 0.000 0.908 398 N CB 0.441 38.883 38.487 -0.075 0.000 0.967 398 N HN 0.479 nan 8.380 nan 0.000 0.449 399 G N 0.644 109.425 108.800 -0.032 0.000 2.157 399 G HA2 -0.328 3.633 3.960 0.001 0.000 0.248 399 G HA3 -0.328 3.633 3.960 0.001 0.000 0.248 399 G C 0.830 175.741 174.900 0.018 0.000 0.979 399 G CA 0.438 45.547 45.100 0.015 0.000 0.650 399 G HN 0.394 nan 8.290 nan 0.000 0.529 400 Q N -0.949 118.854 119.800 0.005 0.000 2.172 400 Q HA 0.112 4.453 4.340 0.001 0.000 0.200 400 Q C 1.329 177.346 176.000 0.028 0.000 0.964 400 Q CA 0.809 56.619 55.803 0.012 0.000 0.855 400 Q CB 0.159 28.898 28.738 0.001 0.000 0.918 400 Q HN 0.379 nan 8.270 nan 0.000 0.444 401 R N -0.160 120.362 120.500 0.037 0.000 2.744 401 R HA 0.184 4.525 4.340 0.001 0.000 0.279 401 R C -0.514 175.833 176.300 0.078 0.000 0.977 401 R CA -0.399 55.735 56.100 0.057 0.000 0.906 401 R CB 1.415 31.749 30.300 0.056 0.000 1.197 401 R HN -0.013 nan 8.270 nan 0.000 0.463 402 D N 1.079 121.534 120.400 0.092 0.000 2.277 402 D HA 0.116 4.756 4.640 0.001 0.000 0.209 402 D C -0.292 176.086 176.300 0.130 0.000 0.970 402 D CA 1.101 55.167 54.000 0.111 0.000 0.874 402 D CB 0.771 41.634 40.800 0.104 0.000 0.982 402 D HN 0.239 nan 8.370 nan 0.000 0.504 403 K N -0.092 120.385 120.400 0.129 0.000 2.527 403 K HA 0.568 4.888 4.320 0.001 0.000 0.260 403 K C -1.397 175.284 176.600 0.136 0.000 0.937 403 K CA -0.695 55.679 56.287 0.144 0.000 0.826 403 K CB 3.585 36.183 32.500 0.162 0.000 1.359 403 K HN -0.310 nan 8.250 nan 0.000 0.434 404 V N 2.000 122.006 119.914 0.154 0.000 2.588 404 V HA 0.359 4.480 4.120 0.001 0.000 0.304 404 V C -0.974 175.209 176.094 0.149 0.000 1.042 404 V CA -0.956 61.432 62.300 0.147 0.000 0.877 404 V CB 1.776 33.679 31.823 0.134 0.000 0.996 404 V HN 0.767 nan 8.190 nan 0.000 0.425 405 N N 5.095 123.855 118.700 0.099 0.000 2.319 405 N HA 0.874 5.614 4.740 0.001 0.000 0.305 405 N C -0.860 174.596 175.510 -0.089 0.000 1.103 405 N CA -0.882 52.166 53.050 -0.003 0.000 0.815 405 N CB 1.922 40.473 38.487 0.107 0.000 1.288 405 N HN 0.625 nan 8.380 nan 0.000 0.493 406 M N -0.380 119.115 119.600 -0.175 0.000 2.575 406 M HA 0.627 5.107 4.480 0.001 0.000 0.284 406 M C -1.952 174.296 176.300 -0.088 0.000 1.253 406 M CA -0.693 54.450 55.300 -0.260 0.000 0.861 406 M CB 1.301 33.866 32.600 -0.058 0.000 1.733 406 M HN 0.819 nan 8.290 nan 0.000 0.462 407 W N 1.361 122.669 121.300 0.015 0.000 3.167 407 W HA 0.839 5.499 4.660 0.001 0.000 0.324 407 W C -2.210 174.308 176.519 -0.001 0.000 1.230 407 W CA -0.968 56.334 57.345 -0.071 0.000 1.184 407 W CB 0.707 30.280 29.460 0.188 0.000 1.414 407 W HN 0.868 nan 8.180 nan 0.000 0.551 408 F N -0.309 119.504 119.950 -0.229 0.000 2.719 408 F HA 0.522 5.049 4.527 0.001 0.000 0.309 408 F C -0.805 174.550 175.800 -0.742 0.000 1.138 408 F CA -1.657 56.134 58.000 -0.350 0.000 0.943 408 F CB 1.261 40.161 39.000 -0.167 0.000 1.304 408 F HN 0.512 nan 8.300 nan 0.000 0.445 409 Q N 1.251 120.929 119.800 -0.203 0.000 2.314 409 Q HA 0.481 4.822 4.340 0.001 0.000 0.258 409 Q C -0.668 175.388 176.000 0.093 0.000 0.954 409 Q CA 0.183 55.947 55.803 -0.064 0.000 0.890 409 Q CB 1.450 30.318 28.738 0.216 0.000 1.210 409 Q HN 0.754 nan 8.270 nan 0.000 0.410 410 S N 3.336 119.055 115.700 0.031 0.000 2.269 410 S HA 0.175 4.645 4.470 0.001 0.000 0.194 410 S C 0.418 175.058 174.600 0.067 0.000 1.547 410 S CA -0.472 57.776 58.200 0.080 0.000 1.186 410 S CB 0.241 63.459 63.200 0.030 0.000 1.069 410 S HN 0.859 nan 8.310 nan 0.000 0.473 411 E N 2.570 122.819 120.200 0.083 0.000 2.077 411 E HA -0.178 4.172 4.350 0.001 0.000 0.193 411 E C 2.110 178.739 176.600 0.049 0.000 0.989 411 E CA 0.953 57.396 56.400 0.072 0.000 0.800 411 E CB 0.038 29.781 29.700 0.072 0.000 0.746 411 E HN 0.695 nan 8.360 nan 0.000 0.452 412 R N -0.004 120.521 120.500 0.042 0.000 2.105 412 R HA -0.167 4.174 4.340 0.001 0.000 0.239 412 R C 1.552 177.864 176.300 0.021 0.000 1.135 412 R CA 1.178 57.296 56.100 0.029 0.000 0.967 412 R CB 0.009 30.325 30.300 0.027 0.000 0.861 412 R HN 0.159 nan 8.270 nan 0.000 0.442 413 L N -0.215 121.018 121.223 0.018 0.000 2.554 413 L HA 0.307 4.648 4.340 0.001 0.000 0.225 413 L C 1.054 177.925 176.870 0.001 0.000 1.104 413 L CA 1.328 56.170 54.840 0.002 0.000 0.866 413 L CB 0.065 42.115 42.059 -0.014 0.000 1.047 413 L HN 0.505 nan 8.230 nan 0.000 0.468 414 G N 0.649 109.460 108.800 0.018 0.000 2.221 414 G HA2 -0.313 3.647 3.960 0.001 0.000 0.265 414 G HA3 -0.313 3.647 3.960 0.001 0.000 0.265 414 G C 0.457 175.367 174.900 0.016 0.000 1.041 414 G CA 0.435 45.549 45.100 0.024 0.000 0.807 414 G HN 0.367 nan 8.290 nan 0.000 0.502 415 K N -1.190 119.217 120.400 0.011 0.000 2.328 415 K HA 0.675 4.995 4.320 0.001 0.000 0.246 415 K C -1.164 175.458 176.600 0.038 0.000 0.955 415 K CA -1.034 55.245 56.287 -0.013 0.000 0.817 415 K CB 1.891 34.345 32.500 -0.077 0.000 1.208 415 K HN 0.078 nan 8.250 nan 0.000 0.432 416 F N 2.285 122.183 119.950 -0.087 0.000 2.402 416 F HA 0.294 4.822 4.527 0.000 0.000 0.355 416 F C -0.755 174.973 175.800 -0.121 0.000 1.123 416 F CA -0.784 57.193 58.000 -0.039 0.000 1.021 416 F CB 0.995 40.053 39.000 0.097 0.000 1.160 416 F HN 0.082 nan 8.300 nan 0.000 0.451 417 V N 7.021 126.537 119.914 -0.663 0.000 2.465 417 V HA 0.177 4.298 4.120 0.001 0.000 0.279 417 V C -0.992 174.905 176.094 -0.328 0.000 1.045 417 V CA -0.650 61.289 62.300 -0.602 0.000 0.938 417 V CB 1.083 32.172 31.823 -1.224 0.000 0.986 417 V HN 0.662 nan 8.190 nan 0.000 0.467 418 Y N 4.342 124.560 120.300 -0.137 0.000 2.331 418 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 418 Y C -0.493 175.420 175.900 0.022 0.000 0.960 418 Y CA -0.586 57.556 58.100 0.070 0.000 1.130 418 Y CB 1.783 40.344 38.460 0.168 0.000 1.164 418 Y HN 0.426 nan 8.280 nan 0.000 0.458 419 V N 5.160 124.943 119.914 -0.218 0.000 2.513 419 V HA 0.578 4.698 4.120 0.001 0.000 0.299 419 V C -0.475 175.399 176.094 -0.366 0.000 1.035 419 V CA -0.585 61.599 62.300 -0.192 0.000 0.889 419 V CB 1.916 33.736 31.823 -0.006 0.000 0.988 419 V HN 0.834 nan 8.190 nan 0.000 0.440 420 T N 3.940 118.174 114.554 -0.533 0.000 2.881 420 T HA 0.594 4.944 4.350 0.001 0.000 0.290 420 T C -1.252 173.031 174.700 -0.695 0.000 1.000 420 T CA -0.317 61.436 62.100 -0.579 0.000 0.978 420 T CB 0.949 69.329 68.868 -0.815 0.000 0.997 420 T HN 0.421 nan 8.240 nan 0.000 0.443 421 Y N 1.538 121.755 120.300 -0.139 0.000 2.342 421 Y HA 0.638 5.189 4.550 0.001 0.000 0.338 421 Y C 0.364 176.258 175.900 -0.011 0.000 0.965 421 Y CA -0.926 57.145 58.100 -0.047 0.000 1.159 421 Y CB 1.258 39.732 38.460 0.024 0.000 1.157 421 Y HN 0.779 nan 8.280 nan 0.000 0.486 422 A N 2.239 125.150 122.820 0.153 0.000 2.342 422 A HA 0.851 5.172 4.320 0.001 0.000 0.323 422 A C -0.540 177.141 177.584 0.160 0.000 1.125 422 A CA -0.818 51.328 52.037 0.182 0.000 0.785 422 A CB 0.627 19.795 19.000 0.279 0.000 1.221 422 A HN 0.830 nan 8.150 nan 0.000 0.463 423 A N 1.689 124.606 122.820 0.161 0.000 2.454 423 A HA 0.521 4.842 4.320 0.001 0.000 0.260 423 A C -0.051 177.590 177.584 0.095 0.000 1.106 423 A CA -0.117 52.022 52.037 0.170 0.000 0.780 423 A CB -0.123 19.030 19.000 0.255 0.000 1.044 423 A HN 1.090 nan 8.150 nan 0.000 0.498 424 V N 5.008 124.908 119.914 -0.024 0.000 2.383 424 V HA 0.411 4.532 4.120 0.001 0.000 0.275 424 V C 0.409 176.451 176.094 -0.087 0.000 1.036 424 V CA -0.175 62.113 62.300 -0.020 0.000 0.889 424 V CB 0.514 32.371 31.823 0.057 0.000 0.985 424 V HN 0.958 nan 8.190 nan 0.000 0.459 425 R N 2.573 123.069 120.500 -0.006 0.000 2.744 425 R HA 0.514 4.855 4.340 0.001 0.000 0.279 425 R C -1.060 175.242 176.300 0.004 0.000 0.977 425 R CA -0.946 55.162 56.100 0.014 0.000 0.906 425 R CB 2.188 32.531 30.300 0.072 0.000 1.197 425 R HN 0.832 nan 8.270 nan 0.000 0.463 426 D N 0.677 121.080 120.400 0.004 0.000 2.447 426 D HA -0.026 4.614 4.640 0.001 0.000 0.265 426 D C 0.696 176.998 176.300 0.002 0.000 1.250 426 D CA -0.441 53.554 54.000 -0.007 0.000 1.046 426 D CB 0.621 41.414 40.800 -0.011 0.000 1.095 426 D HN 0.195 nan 8.370 nan 0.000 0.555 427 Q N -0.787 119.008 119.800 -0.008 0.000 2.364 427 Q HA -0.010 4.330 4.340 0.001 0.000 0.207 427 Q C 1.735 177.739 176.000 0.005 0.000 0.970 427 Q CA 1.258 57.058 55.803 -0.004 0.000 0.888 427 Q CB -0.427 28.302 28.738 -0.014 0.000 0.951 427 Q HN 0.679 nan 8.270 nan 0.000 0.469 428 A N -0.559 122.266 122.820 0.009 0.000 2.123 428 A HA 0.285 4.605 4.320 0.001 0.000 0.214 428 A C 1.584 179.185 177.584 0.028 0.000 1.152 428 A CA 1.178 53.225 52.037 0.016 0.000 0.728 428 A CB -0.068 18.942 19.000 0.016 0.000 0.814 428 A HN 0.406 nan 8.150 nan 0.000 0.464 429 G N -0.832 107.990 108.800 0.035 0.000 2.175 429 G HA2 -0.179 3.781 3.960 0.001 0.000 0.244 429 G HA3 -0.179 3.781 3.960 0.001 0.000 0.244 429 G C -0.339 174.608 174.900 0.077 0.000 0.982 429 G CA 0.136 45.268 45.100 0.052 0.000 0.641 429 G HN 0.474 nan 8.290 nan 0.000 0.527 430 D N 0.064 120.507 120.400 0.073 0.000 2.304 430 D HA 0.381 5.021 4.640 0.001 0.000 0.250 430 D C 0.320 176.706 176.300 0.144 0.000 1.107 430 D CA -0.309 53.755 54.000 0.107 0.000 0.885 430 D CB 0.882 41.730 40.800 0.079 0.000 1.192 430 D HN 0.089 nan 8.370 nan 0.000 0.436 431 F N 2.323 122.290 119.950 0.027 0.000 2.578 431 F HA -0.059 4.468 4.527 0.001 0.000 0.381 431 F C 1.288 177.116 175.800 0.048 0.000 1.069 431 F CA 0.519 58.538 58.000 0.032 0.000 1.231 431 F CB 0.648 39.659 39.000 0.018 0.000 1.086 431 F HN 0.165 nan 8.300 nan 0.000 0.564 432 Q N 4.442 123.947 119.800 -0.491 0.000 2.214 432 Q HA 0.368 4.709 4.340 0.001 0.000 0.229 432 Q C 0.732 176.503 176.000 -0.383 0.000 0.835 432 Q CA 0.529 56.166 55.803 -0.278 0.000 0.953 432 Q CB 1.058 29.748 28.738 -0.081 0.000 1.131 432 Q HN 0.954 nan 8.270 nan 0.000 0.501 433 G N -0.271 107.882 108.800 -1.079 0.000 2.350 433 G HA2 0.132 4.092 3.960 0.001 0.000 0.282 433 G HA3 0.132 4.092 3.960 0.001 0.000 0.282 433 G C -1.747 172.748 174.900 -0.675 0.000 1.314 433 G CA -0.641 43.954 45.100 -0.842 0.000 0.915 433 G HN -0.093 nan 8.290 nan 0.000 0.499 434 V N 0.546 120.185 119.914 -0.459 0.000 2.448 434 V HA 0.674 4.794 4.120 0.001 0.000 0.295 434 V C -0.313 175.783 176.094 0.003 0.000 1.025 434 V CA -0.656 61.490 62.300 -0.256 0.000 0.859 434 V CB 1.388 32.840 31.823 -0.618 0.000 0.988 434 V HN 0.977 nan 8.190 nan 0.000 0.431 435 L N 4.498 125.844 121.223 0.205 0.000 2.272 435 L HA 0.605 4.946 4.340 0.001 0.000 0.289 435 L C -0.158 176.881 176.870 0.281 0.000 1.032 435 L CA 0.325 55.388 54.840 0.371 0.000 0.810 435 L CB 1.221 43.523 42.059 0.404 0.000 1.205 435 L HN 0.817 nan 8.230 nan 0.000 0.422 436 E N 4.524 124.888 120.200 0.273 0.000 2.171 436 E HA 0.451 4.801 4.350 0.001 0.000 0.271 436 E C -1.910 174.802 176.600 0.186 0.000 0.916 436 E CA -0.735 55.693 56.400 0.046 0.000 0.774 436 E CB 1.134 30.849 29.700 0.025 0.000 1.128 436 E HN 0.621 nan 8.360 nan 0.000 0.403 437 Y N 0.555 120.877 120.300 0.037 0.000 2.457 437 Y HA 0.630 5.181 4.550 0.000 0.000 0.343 437 Y C -1.443 174.502 175.900 0.075 0.000 0.994 437 Y CA -1.226 56.930 58.100 0.094 0.000 1.031 437 Y CB 1.088 39.621 38.460 0.122 0.000 1.246 437 Y HN 0.079 nan 8.280 nan 0.000 0.449 438 V N 3.877 123.924 119.914 0.222 0.000 2.495 438 V HA 0.488 4.609 4.120 0.001 0.000 0.298 438 V C -0.680 175.497 176.094 0.138 0.000 1.031 438 V CA -0.598 61.769 62.300 0.111 0.000 0.871 438 V CB 1.530 33.363 31.823 0.016 0.000 0.988 438 V HN 0.910 nan 8.190 nan 0.000 0.432 439 Q N 2.174 122.060 119.800 0.144 0.000 2.375 439 Q HA 0.434 4.774 4.340 0.001 0.000 0.271 439 Q C -1.429 174.600 176.000 0.049 0.000 1.074 439 Q CA -0.748 55.135 55.803 0.132 0.000 0.808 439 Q CB 2.305 31.183 28.738 0.234 0.000 1.327 439 Q HN 0.805 nan 8.270 nan 0.000 0.441 440 D N 3.263 123.649 120.400 -0.023 0.000 2.316 440 D HA 0.148 4.788 4.640 0.001 0.000 0.245 440 D C 0.517 176.730 176.300 -0.145 0.000 1.171 440 D CA -0.264 53.684 54.000 -0.086 0.000 0.856 440 D CB 0.664 41.389 40.800 -0.125 0.000 1.090 440 D HN 0.627 nan 8.370 nan 0.000 0.476 441 I N 1.046 121.555 120.570 -0.100 0.000 3.956 441 I HA 0.216 4.386 4.170 0.001 0.000 0.333 441 I C 1.838 177.519 176.117 -0.727 0.000 1.302 441 I CA -0.559 60.615 61.300 -0.210 0.000 1.122 441 I CB 0.143 38.164 38.000 0.034 0.000 1.013 441 I HN 0.196 nan 8.210 nan 0.000 0.405 442 K N 2.399 122.450 120.400 -0.581 0.000 2.074 442 K HA -0.109 4.212 4.320 0.001 0.000 0.209 442 K C -0.527 175.735 176.600 -0.563 0.000 1.048 442 K CA 2.036 57.932 56.287 -0.651 0.000 0.926 442 K CB -0.956 31.456 32.500 -0.146 0.000 0.713 442 K HN 0.276 nan 8.250 nan 0.000 0.444 443 P HA -0.146 nan 4.420 nan 0.000 0.217 443 P C 0.663 177.741 177.300 -0.370 0.000 1.148 443 P CA 1.189 64.029 63.100 -0.434 0.000 0.828 443 P CB -0.040 31.328 31.700 -0.553 0.000 0.783 444 F N -2.232 117.550 119.950 -0.280 0.000 2.365 444 F HA -0.009 4.519 4.527 0.002 0.000 0.300 444 F C 2.031 177.815 175.800 -0.028 0.000 1.090 444 F CA 0.635 58.529 58.000 -0.176 0.000 1.408 444 F CB -1.617 37.262 39.000 -0.201 0.000 1.060 444 F HN -0.053 nan 8.300 nan 0.000 0.534 445 F N 0.583 120.563 119.950 0.051 0.000 2.269 445 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 445 F C 1.999 177.790 175.800 -0.016 0.000 1.082 445 F CA 0.508 58.495 58.000 -0.022 0.000 1.360 445 F CB -0.610 38.338 39.000 -0.086 0.000 1.041 445 F HN 0.062 nan 8.300 nan 0.000 0.512 446 E N 0.800 121.091 120.200 0.152 0.000 2.265 446 E HA -0.159 4.192 4.350 0.001 0.000 0.196 446 E C 1.611 178.256 176.600 0.075 0.000 0.996 446 E CA 0.709 57.158 56.400 0.082 0.000 0.832 446 E CB -0.183 29.539 29.700 0.036 0.000 0.756 446 E HN 0.519 nan 8.360 nan 0.000 0.491 447 L N 1.418 122.702 121.223 0.102 0.000 2.629 447 L HA 0.088 4.428 4.340 0.001 0.000 0.230 447 L C 0.022 176.925 176.870 0.056 0.000 1.151 447 L CA -0.349 54.537 54.840 0.077 0.000 0.924 447 L CB -1.329 40.787 42.059 0.095 0.000 1.137 447 L HN 0.110 nan 8.230 nan 0.000 0.457 448 D N 0.000 120.435 120.400 0.058 0.000 6.856 448 D HA 0.000 4.640 4.640 0.001 0.000 0.175 448 D CA 0.000 54.013 54.000 0.021 0.000 0.868 448 D CB 0.000 40.805 40.800 0.009 0.000 0.688 448 D HN 0.000 nan 8.370 nan 0.000 0.683