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 2bj4_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEXXXX XPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLXS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSM 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.630 174.600 0.049 0.000 1.055 305 S CA 0.000 58.232 58.200 0.054 0.000 1.107 305 S CB 0.000 63.302 63.200 0.169 0.000 0.593 306 L N 5.508 126.750 121.223 0.032 0.000 2.058 306 L HA -0.216 4.124 4.340 0.000 0.000 0.226 306 L C 2.540 179.424 176.870 0.024 0.000 1.089 306 L CA 3.112 57.965 54.840 0.022 0.000 0.799 306 L CB -0.652 41.416 42.059 0.016 0.000 0.900 306 L HN 0.954 nan 8.230 nan 0.000 0.442 307 A N -0.617 122.229 122.820 0.042 0.000 1.917 307 A HA -0.224 4.096 4.320 0.000 0.000 0.219 307 A C 2.127 179.713 177.584 0.003 0.000 1.182 307 A CA 2.255 54.305 52.037 0.022 0.000 0.633 307 A CB -0.919 18.101 19.000 0.033 0.000 0.819 307 A HN 0.585 nan 8.150 nan 0.000 0.448 308 L N 0.142 121.377 121.223 0.020 0.000 2.492 308 L HA -0.027 4.313 4.340 0.000 0.000 0.223 308 L C 2.296 179.165 176.870 -0.002 0.000 1.132 308 L CA 0.996 55.838 54.840 0.004 0.000 0.850 308 L CB -0.056 42.016 42.059 0.021 0.000 0.966 308 L HN 0.550 nan 8.230 nan 0.000 0.454 309 S N -1.063 114.638 115.700 0.001 0.000 2.556 309 S HA 0.192 4.662 4.470 0.000 0.000 0.216 309 S C 0.683 175.274 174.600 -0.016 0.000 0.970 309 S CA -0.402 57.794 58.200 -0.006 0.000 0.912 309 S CB -0.229 62.970 63.200 -0.001 0.000 0.790 309 S HN 0.173 nan 8.310 nan 0.000 0.504 310 L N 3.571 124.782 121.223 -0.021 0.000 2.416 310 L HA 0.255 4.595 4.340 0.000 0.000 0.272 310 L C 1.150 177.990 176.870 -0.050 0.000 1.161 310 L CA -0.428 54.393 54.840 -0.032 0.000 0.845 310 L CB 0.669 42.708 42.059 -0.033 0.000 1.119 310 L HN 0.318 nan 8.230 nan 0.000 0.464 311 T N -0.104 114.413 114.554 -0.062 0.000 2.813 311 T HA 0.259 4.610 4.350 0.000 0.000 0.297 311 T C 1.265 175.882 174.700 -0.138 0.000 1.036 311 T CA -0.158 61.881 62.100 -0.101 0.000 1.044 311 T CB 1.371 70.177 68.868 -0.104 0.000 0.993 311 T HN 0.654 nan 8.240 nan 0.000 0.535 312 A N 1.245 123.920 122.820 -0.242 0.000 1.892 312 A HA -0.135 4.185 4.320 0.000 0.000 0.218 312 A C 2.074 179.532 177.584 -0.211 0.000 1.188 312 A CA 1.951 53.812 52.037 -0.293 0.000 0.631 312 A CB -1.155 17.463 19.000 -0.637 0.000 0.822 312 A HN 0.922 nan 8.150 nan 0.000 0.447 313 D N -0.606 119.659 120.400 -0.225 0.000 2.149 313 D HA -0.155 4.485 4.640 0.000 0.000 0.198 313 D C 2.170 178.445 176.300 -0.042 0.000 0.990 313 D CA 1.597 55.557 54.000 -0.067 0.000 0.839 313 D CB -0.401 40.385 40.800 -0.022 0.000 0.948 313 D HN 0.664 nan 8.370 nan 0.000 0.460 314 Q N -0.553 119.214 119.800 -0.056 0.000 2.172 314 Q HA -0.074 4.267 4.340 0.000 0.000 0.200 314 Q C 2.047 178.027 176.000 -0.033 0.000 0.964 314 Q CA 0.775 56.557 55.803 -0.035 0.000 0.855 314 Q CB -0.058 28.659 28.738 -0.034 0.000 0.918 314 Q HN 0.173 nan 8.270 nan 0.000 0.444 315 M N 0.071 119.644 119.600 -0.046 0.000 2.086 315 M HA -0.146 4.334 4.480 0.000 0.000 0.261 315 M C 1.862 178.144 176.300 -0.030 0.000 1.067 315 M CA 1.496 56.772 55.300 -0.041 0.000 1.116 315 M CB -0.289 32.282 32.600 -0.049 0.000 1.348 315 M HN 0.009 nan 8.290 nan 0.000 0.407 316 V N -0.149 119.750 119.914 -0.024 0.000 2.282 316 V HA -0.307 3.813 4.120 0.000 0.000 0.249 316 V C 2.371 178.463 176.094 -0.004 0.000 1.057 316 V CA 2.234 64.529 62.300 -0.009 0.000 1.032 316 V CB -1.288 30.541 31.823 0.010 0.000 0.645 316 V HN 0.588 nan 8.190 nan 0.000 0.447 317 S N 0.104 115.803 115.700 -0.002 0.000 2.359 317 S HA -0.205 4.265 4.470 0.000 0.000 0.224 317 S C 2.227 176.830 174.600 0.004 0.000 1.035 317 S CA 1.486 59.689 58.200 0.005 0.000 1.018 317 S CB -0.592 62.611 63.200 0.004 0.000 0.876 317 S HN 0.673 nan 8.310 nan 0.000 0.448 318 A N 1.458 124.274 122.820 -0.006 0.000 1.908 318 A HA -0.048 4.272 4.320 0.000 0.000 0.218 318 A C 2.139 179.719 177.584 -0.008 0.000 1.181 318 A CA 1.306 53.336 52.037 -0.011 0.000 0.627 318 A CB -0.756 18.229 19.000 -0.025 0.000 0.818 318 A HN 0.462 nan 8.150 nan 0.000 0.445 319 L N -0.710 120.508 121.223 -0.008 0.000 2.109 319 L HA -0.126 4.214 4.340 0.000 0.000 0.207 319 L C 2.551 179.450 176.870 0.049 0.000 1.086 319 L CA 0.763 55.611 54.840 0.012 0.000 0.760 319 L CB -0.551 41.503 42.059 -0.009 0.000 0.910 319 L HN 0.362 nan 8.230 nan 0.000 0.437 320 L N -0.393 120.847 121.223 0.029 0.000 2.017 320 L HA -0.234 4.106 4.340 0.000 0.000 0.208 320 L C 2.264 179.169 176.870 0.058 0.000 1.073 320 L CA 1.185 56.049 54.840 0.041 0.000 0.745 320 L CB -0.725 41.352 42.059 0.031 0.000 0.894 320 L HN 0.268 nan 8.230 nan 0.000 0.432 321 D N 0.436 120.864 120.400 0.046 0.000 2.158 321 D HA -0.184 4.457 4.640 0.000 0.000 0.197 321 D C 2.073 178.416 176.300 0.073 0.000 0.995 321 D CA 1.578 55.608 54.000 0.049 0.000 0.846 321 D CB -0.022 40.797 40.800 0.032 0.000 0.941 321 D HN 0.333 nan 8.370 nan 0.000 0.456 322 A N 0.566 123.442 122.820 0.093 0.000 2.206 322 A HA -0.063 4.258 4.320 0.000 0.000 0.211 322 A C 0.904 178.669 177.584 0.302 0.000 1.158 322 A CA 0.246 52.376 52.037 0.155 0.000 0.761 322 A CB -0.036 19.012 19.000 0.079 0.000 0.801 322 A HN -0.046 nan 8.150 nan 0.000 0.473 323 E N 1.703 122.028 120.200 0.208 0.000 2.415 323 E HA 0.149 4.500 4.350 0.000 0.000 0.263 323 E C -2.081 174.578 176.600 0.099 0.000 0.995 323 E CA -1.282 55.206 56.400 0.147 0.000 0.915 323 E CB 0.438 30.191 29.700 0.089 0.000 0.951 323 E HN 0.375 nan 8.360 nan 0.000 0.449 324 P HA 0.265 nan 4.420 nan 0.000 0.274 324 P C -2.500 174.774 177.300 -0.043 0.000 1.256 324 P CA -1.315 61.788 63.100 0.006 0.000 0.795 324 P CB -0.491 31.203 31.700 -0.010 0.000 1.038 325 P HA 0.238 nan 4.420 nan 0.000 0.269 325 P C -0.199 177.058 177.300 -0.072 0.000 1.209 325 P CA 0.238 63.263 63.100 -0.124 0.000 0.776 325 P CB 0.252 31.792 31.700 -0.267 0.000 0.876 326 I N 2.967 123.525 120.570 -0.020 0.000 2.325 326 I HA 0.164 4.334 4.170 0.000 0.000 0.291 326 I C 0.316 176.426 176.117 -0.012 0.000 1.019 326 I CA -0.406 60.881 61.300 -0.021 0.000 1.302 326 I CB 0.335 38.318 38.000 -0.029 0.000 1.401 326 I HN 0.089 nan 8.210 nan 0.000 0.485 327 L N 6.674 127.897 121.223 -0.001 0.000 2.379 327 L HA 0.372 4.712 4.340 0.000 0.000 0.269 327 L C -0.780 176.101 176.870 0.018 0.000 1.084 327 L CA -0.758 54.125 54.840 0.072 0.000 0.802 327 L CB 0.721 42.839 42.059 0.099 0.000 1.175 327 L HN 0.377 nan 8.230 nan 0.000 0.448 328 Y N 0.368 120.690 120.300 0.037 0.000 2.310 328 Y HA 0.148 4.698 4.550 0.000 0.000 0.326 328 Y C 0.800 176.729 175.900 0.048 0.000 1.151 328 Y CA 0.087 58.211 58.100 0.039 0.000 1.195 328 Y CB 1.735 40.213 38.460 0.029 0.000 1.210 328 Y HN 0.497 nan 8.280 nan 0.000 0.483 329 S N 2.259 118.060 115.700 0.168 0.000 2.549 329 S HA 0.182 4.652 4.470 0.000 0.000 0.279 329 S C -0.245 174.433 174.600 0.131 0.000 1.321 329 S CA -0.504 57.773 58.200 0.128 0.000 1.054 329 S CB 0.185 63.449 63.200 0.106 0.000 0.899 329 S HN 0.721 nan 8.310 nan 0.000 0.497 337 F N 1.131 121.079 119.950 -0.003 0.000 2.518 337 F HA 0.488 5.016 4.527 0.001 0.000 0.359 337 F C 1.319 177.112 175.800 -0.012 0.000 1.118 337 F CA -0.107 57.888 58.000 -0.008 0.000 1.287 337 F CB 0.400 39.395 39.000 -0.009 0.000 1.132 337 F HN 0.273 nan 8.300 nan 0.000 0.587 338 S N 0.975 116.804 115.700 0.216 0.000 2.667 338 S HA 0.368 4.838 4.470 0.000 0.000 0.292 338 S C 0.809 175.424 174.600 0.024 0.000 1.126 338 S CA -0.695 57.560 58.200 0.091 0.000 0.881 338 S CB 1.696 64.934 63.200 0.063 0.000 1.132 338 S HN 0.662 nan 8.310 nan 0.000 0.492 339 E N 0.855 121.050 120.200 -0.009 0.000 2.070 339 E HA -0.221 4.130 4.350 0.000 0.000 0.197 339 E C 2.083 178.663 176.600 -0.033 0.000 1.004 339 E CA 1.814 58.190 56.400 -0.041 0.000 0.805 339 E CB -0.635 29.052 29.700 -0.022 0.000 0.744 339 E HN 0.766 nan 8.360 nan 0.000 0.451 340 A N 0.619 123.437 122.820 -0.004 0.000 1.865 340 A HA -0.245 4.075 4.320 0.000 0.000 0.217 340 A C 2.401 179.988 177.584 0.005 0.000 1.191 340 A CA 2.573 54.612 52.037 0.004 0.000 0.623 340 A CB -1.002 18.006 19.000 0.014 0.000 0.826 340 A HN 0.491 nan 8.150 nan 0.000 0.444 341 S N -1.178 114.540 115.700 0.031 0.000 2.383 341 S HA -0.116 4.354 4.470 0.000 0.000 0.227 341 S C 2.020 176.631 174.600 0.017 0.000 1.026 341 S CA 1.582 59.819 58.200 0.062 0.000 0.981 341 S CB -0.414 62.871 63.200 0.143 0.000 0.818 341 S HN 0.376 nan 8.310 nan 0.000 0.472 342 M N 0.579 120.132 119.600 -0.078 0.000 2.132 342 M HA 0.100 4.580 4.480 0.000 0.000 0.263 342 M C 2.117 178.292 176.300 -0.209 0.000 1.065 342 M CA 1.326 56.461 55.300 -0.275 0.000 1.122 342 M CB -0.809 31.502 32.600 -0.482 0.000 1.365 342 M HN 0.331 nan 8.290 nan 0.000 0.411 343 M N -0.443 119.073 119.600 -0.140 0.000 2.159 343 M HA -0.083 4.397 4.480 0.000 0.000 0.263 343 M C 2.223 178.487 176.300 -0.060 0.000 1.063 343 M CA 1.536 56.779 55.300 -0.096 0.000 1.110 343 M CB -2.081 30.493 32.600 -0.043 0.000 1.374 343 M HN 0.317 nan 8.290 nan 0.000 0.411 344 G N 0.374 109.151 108.800 -0.037 0.000 2.459 344 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 344 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 344 G C 1.666 176.555 174.900 -0.018 0.000 1.183 344 G CA 0.710 45.802 45.100 -0.014 0.000 0.776 344 G HN 0.423 nan 8.290 nan 0.000 0.552 345 L N -0.052 121.155 121.223 -0.027 0.000 2.012 345 L HA -0.058 4.282 4.340 0.000 0.000 0.210 345 L C 2.986 179.821 176.870 -0.058 0.000 1.073 345 L CA 0.732 55.558 54.840 -0.022 0.000 0.748 345 L CB -0.504 41.548 42.059 -0.012 0.000 0.891 345 L HN 0.188 nan 8.230 nan 0.000 0.431 346 L N -0.910 120.236 121.223 -0.128 0.000 2.017 346 L HA -0.195 4.145 4.340 0.000 0.000 0.208 346 L C 2.666 179.514 176.870 -0.036 0.000 1.073 346 L CA 1.561 56.317 54.840 -0.140 0.000 0.745 346 L CB -0.993 40.929 42.059 -0.228 0.000 0.894 346 L HN 0.286 nan 8.230 nan 0.000 0.432 347 T N -0.675 113.865 114.554 -0.024 0.000 2.684 347 T HA -0.218 4.132 4.350 0.000 0.000 0.267 347 T C 1.670 176.373 174.700 0.005 0.000 1.036 347 T CA 1.926 64.029 62.100 0.005 0.000 1.148 347 T CB -0.372 68.497 68.868 0.001 0.000 0.863 347 T HN 0.306 nan 8.240 nan 0.000 0.436 348 N N 0.587 119.289 118.700 0.004 0.000 2.069 348 N HA -0.080 4.660 4.740 0.000 0.000 0.191 348 N C 1.714 177.241 175.510 0.028 0.000 1.031 348 N CA 0.861 53.919 53.050 0.013 0.000 0.852 348 N CB -0.369 38.129 38.487 0.019 0.000 1.018 348 N HN 0.183 nan 8.380 nan 0.000 0.423 349 L N 0.527 121.772 121.223 0.037 0.000 1.994 349 L HA 0.006 4.346 4.340 0.000 0.000 0.208 349 L C 2.149 179.062 176.870 0.072 0.000 1.071 349 L CA 2.034 56.910 54.840 0.061 0.000 0.745 349 L CB -1.125 40.974 42.059 0.066 0.000 0.892 349 L HN 0.236 nan 8.230 nan 0.000 0.431 350 A N -0.706 122.158 122.820 0.073 0.000 1.892 350 A HA -0.272 4.048 4.320 0.000 0.000 0.218 350 A C 2.025 179.632 177.584 0.038 0.000 1.188 350 A CA 2.148 54.242 52.037 0.094 0.000 0.631 350 A CB -0.992 18.090 19.000 0.137 0.000 0.822 350 A HN 0.579 nan 8.150 nan 0.000 0.447 351 D N -0.759 119.639 120.400 -0.002 0.000 2.144 351 D HA -0.106 4.534 4.640 0.000 0.000 0.199 351 D C 2.218 178.498 176.300 -0.033 0.000 0.984 351 D CA 1.112 55.082 54.000 -0.049 0.000 0.834 351 D CB -0.319 40.449 40.800 -0.052 0.000 0.955 351 D HN 0.482 nan 8.370 nan 0.000 0.465 352 R N 0.620 121.125 120.500 0.008 0.000 2.075 352 R HA -0.053 4.287 4.340 0.000 0.000 0.232 352 R C 2.201 178.542 176.300 0.068 0.000 1.126 352 R CA 0.926 57.042 56.100 0.027 0.000 0.963 352 R CB -0.111 30.238 30.300 0.080 0.000 0.858 352 R HN 0.300 nan 8.270 nan 0.000 0.435 353 E N 0.717 120.983 120.200 0.110 0.000 2.153 353 E HA -0.164 4.186 4.350 0.000 0.000 0.194 353 E C 1.987 178.644 176.600 0.095 0.000 0.988 353 E CA 0.836 57.326 56.400 0.150 0.000 0.811 353 E CB -0.075 29.698 29.700 0.122 0.000 0.746 353 E HN 0.302 nan 8.360 nan 0.000 0.466 354 L N 0.522 121.763 121.223 0.031 0.000 2.131 354 L HA -0.184 4.157 4.340 0.000 0.000 0.210 354 L C 2.414 179.263 176.870 -0.034 0.000 1.092 354 L CA 0.618 55.453 54.840 -0.008 0.000 0.759 354 L CB -0.390 41.604 42.059 -0.108 0.000 0.903 354 L HN 0.058 nan 8.230 nan 0.000 0.435 355 V N -0.705 119.144 119.914 -0.108 0.000 2.287 355 V HA -0.325 3.795 4.120 0.000 0.000 0.248 355 V C 2.499 178.490 176.094 -0.172 0.000 1.053 355 V CA 1.790 63.977 62.300 -0.188 0.000 1.027 355 V CB -0.786 30.846 31.823 -0.319 0.000 0.646 355 V HN 0.479 nan 8.190 nan 0.000 0.447 356 H N -1.221 117.881 119.070 0.054 0.000 2.428 356 H HA -0.021 4.535 4.556 0.000 0.000 0.296 356 H C 2.181 177.583 175.328 0.123 0.000 1.062 356 H CA 1.678 57.772 56.048 0.078 0.000 1.350 356 H CB -0.240 29.559 29.762 0.062 0.000 1.403 356 H HN 0.382 nan 8.280 nan 0.000 0.533 357 M N 0.549 120.270 119.600 0.202 0.000 2.159 357 M HA -0.132 4.348 4.480 0.000 0.000 0.263 357 M C 1.905 178.374 176.300 0.280 0.000 1.063 357 M CA 1.355 56.800 55.300 0.242 0.000 1.110 357 M CB -0.096 32.603 32.600 0.166 0.000 1.374 357 M HN 0.110 nan 8.290 nan 0.000 0.411 358 I N 0.526 121.188 120.570 0.153 0.000 2.286 358 I HA -0.321 3.849 4.170 0.000 0.000 0.248 358 I C 1.809 177.983 176.117 0.094 0.000 1.115 358 I CA 0.990 62.354 61.300 0.106 0.000 1.392 358 I CB -0.608 37.429 38.000 0.063 0.000 1.065 358 I HN 0.404 nan 8.210 nan 0.000 0.418 359 N N -0.129 118.646 118.700 0.126 0.000 2.290 359 N HA -0.183 4.557 4.740 0.000 0.000 0.179 359 N C 1.492 177.066 175.510 0.106 0.000 1.016 359 N CA 0.914 54.029 53.050 0.108 0.000 0.871 359 N CB -0.461 38.102 38.487 0.127 0.000 0.987 359 N HN 0.453 nan 8.380 nan 0.000 0.431 360 W N 2.614 123.912 121.300 -0.005 0.000 2.302 360 W HA -0.202 4.458 4.660 0.000 0.000 0.320 360 W C 2.318 178.761 176.519 -0.126 0.000 1.241 360 W CA 2.633 59.953 57.345 -0.042 0.000 1.264 360 W CB -0.570 28.870 29.460 -0.033 0.000 1.154 360 W HN 0.072 nan 8.180 nan 0.000 0.483 361 A N 0.446 123.017 122.820 -0.414 0.000 1.933 361 A HA -0.212 4.108 4.320 0.000 0.000 0.218 361 A C 1.939 179.003 177.584 -0.867 0.000 1.175 361 A CA 2.002 53.384 52.037 -1.091 0.000 0.628 361 A CB -0.761 17.647 19.000 -0.987 0.000 0.814 361 A HN 0.443 nan 8.150 nan 0.000 0.444 362 K N -0.651 119.565 120.400 -0.305 0.000 2.362 362 K HA -0.054 4.267 4.320 0.000 0.000 0.200 362 K C 1.712 178.273 176.600 -0.065 0.000 1.046 362 K CA 1.023 57.314 56.287 0.006 0.000 0.952 362 K CB -0.070 32.477 32.500 0.079 0.000 0.753 362 K HN 0.424 nan 8.250 nan 0.000 0.466 363 R N 0.386 120.764 120.500 -0.203 0.000 2.317 363 R HA 0.098 4.439 4.340 0.000 0.000 0.208 363 R C -0.060 176.091 176.300 -0.247 0.000 0.914 363 R CA -0.081 55.916 56.100 -0.172 0.000 1.060 363 R CB 0.465 30.689 30.300 -0.126 0.000 1.015 363 R HN -0.103 nan 8.270 nan 0.000 0.498 364 V N 3.922 123.588 119.914 -0.413 0.000 2.439 364 V HA 0.102 4.222 4.120 0.000 0.000 0.271 364 V C -2.062 173.954 176.094 -0.130 0.000 1.040 364 V CA -1.692 60.387 62.300 -0.369 0.000 1.002 364 V CB 0.825 32.282 31.823 -0.609 0.000 1.000 364 V HN -0.034 nan 8.190 nan 0.000 0.477 365 P HA 0.139 nan 4.420 nan 0.000 0.260 365 P C 1.012 178.326 177.300 0.023 0.000 1.172 365 P CA 1.698 64.786 63.100 -0.021 0.000 0.760 365 P CB 0.421 32.102 31.700 -0.032 0.000 0.773 366 G N 2.705 111.563 108.800 0.097 0.000 2.308 366 G HA2 -0.362 3.598 3.960 0.000 0.000 0.221 366 G HA3 -0.362 3.598 3.960 0.000 0.000 0.221 366 G C 0.909 175.956 174.900 0.245 0.000 1.032 366 G CA 0.156 45.386 45.100 0.217 0.000 0.623 366 G HN 0.492 nan 8.290 nan 0.000 0.506 367 F N 1.536 121.492 119.950 0.011 0.000 2.146 367 F HA 0.210 4.737 4.527 0.000 0.000 0.298 367 F C 2.546 178.347 175.800 0.002 0.000 1.096 367 F CA 2.368 60.364 58.000 -0.007 0.000 1.275 367 F CB -0.165 38.775 39.000 -0.100 0.000 1.008 367 F HN 0.127 nan 8.300 nan 0.000 0.480 368 V N 0.321 120.295 119.914 0.099 0.000 2.809 368 V HA -0.215 3.905 4.120 0.000 0.000 0.256 368 V C 1.431 177.483 176.094 -0.071 0.000 1.080 368 V CA 2.005 64.308 62.300 0.006 0.000 1.102 368 V CB -0.610 31.246 31.823 0.054 0.000 0.705 368 V HN 0.288 nan 8.190 nan 0.000 0.475 369 D N -0.000 120.361 120.400 -0.064 0.000 2.350 369 D HA 0.008 4.649 4.640 0.000 0.000 0.216 369 D C 0.782 176.966 176.300 -0.195 0.000 0.968 369 D CA 0.550 54.458 54.000 -0.153 0.000 0.894 369 D CB -0.018 40.612 40.800 -0.283 0.000 0.909 369 D HN 0.375 nan 8.370 nan 0.000 0.520 370 L N 0.767 121.878 121.223 -0.188 0.000 2.399 370 L HA 0.207 4.547 4.340 0.000 0.000 0.265 370 L C 1.177 177.931 176.870 -0.194 0.000 1.089 370 L CA -0.820 53.905 54.840 -0.191 0.000 0.802 370 L CB 0.784 42.707 42.059 -0.228 0.000 1.180 370 L HN -0.108 nan 8.230 nan 0.000 0.454 371 T N -1.673 112.784 114.554 -0.162 0.000 2.855 371 T HA 0.118 4.468 4.350 0.000 0.000 0.314 371 T C 1.298 175.919 174.700 -0.131 0.000 1.077 371 T CA -0.464 61.559 62.100 -0.127 0.000 1.095 371 T CB 0.558 69.361 68.868 -0.108 0.000 0.987 371 T HN 0.461 nan 8.240 nan 0.000 0.546 372 L N 0.086 121.262 121.223 -0.079 0.000 2.083 372 L HA -0.075 4.266 4.340 0.000 0.000 0.209 372 L C 2.735 179.576 176.870 -0.048 0.000 1.083 372 L CA 1.875 56.677 54.840 -0.063 0.000 0.752 372 L CB -0.869 41.173 42.059 -0.029 0.000 0.899 372 L HN 0.884 nan 8.230 nan 0.000 0.433 373 H N 0.308 119.308 119.070 -0.116 0.000 2.321 373 H HA -0.193 4.363 4.556 0.000 0.000 0.300 373 H C 1.880 177.117 175.328 -0.152 0.000 1.087 373 H CA 2.053 58.032 56.048 -0.116 0.000 1.319 373 H CB 0.200 29.879 29.762 -0.138 0.000 1.379 373 H HN 0.233 nan 8.280 nan 0.000 0.501 374 D N 0.046 120.389 120.400 -0.094 0.000 2.144 374 D HA -0.131 4.509 4.640 0.000 0.000 0.200 374 D C 2.190 178.409 176.300 -0.134 0.000 0.978 374 D CA 0.929 54.769 54.000 -0.267 0.000 0.833 374 D CB -0.239 40.278 40.800 -0.471 0.000 0.961 374 D HN 0.589 nan 8.370 nan 0.000 0.470 375 Q N 0.323 119.986 119.800 -0.228 0.000 2.061 375 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 375 Q C 2.401 178.466 176.000 0.108 0.000 0.984 375 Q CA 1.056 56.688 55.803 -0.285 0.000 0.846 375 Q CB -0.090 28.415 28.738 -0.388 0.000 0.902 375 Q HN 0.150 nan 8.270 nan 0.000 0.421 376 V N 0.240 120.171 119.914 0.027 0.000 2.295 376 V HA -0.299 3.821 4.120 0.000 0.000 0.246 376 V C 2.159 178.292 176.094 0.065 0.000 1.049 376 V CA 2.343 64.665 62.300 0.036 0.000 1.024 376 V CB -0.707 31.072 31.823 -0.072 0.000 0.648 376 V HN 0.454 nan 8.190 nan 0.000 0.447 377 H N -0.057 118.971 119.070 -0.071 0.000 2.319 377 H HA -0.152 4.404 4.556 0.000 0.000 0.299 377 H C 2.075 177.504 175.328 0.169 0.000 1.092 377 H CA 2.066 58.121 56.048 0.012 0.000 1.302 377 H CB -0.227 29.509 29.762 -0.044 0.000 1.373 377 H HN 0.322 nan 8.280 nan 0.000 0.497 378 L N -0.311 121.063 121.223 0.250 0.000 2.017 378 L HA -0.189 4.152 4.340 0.000 0.000 0.208 378 L C 2.587 179.592 176.870 0.225 0.000 1.073 378 L CA 1.218 56.227 54.840 0.282 0.000 0.745 378 L CB -0.428 41.900 42.059 0.447 0.000 0.894 378 L HN 0.330 nan 8.230 nan 0.000 0.432 379 L N -0.820 120.567 121.223 0.273 0.000 2.056 379 L HA -0.171 4.169 4.340 0.000 0.000 0.207 379 L C 2.752 179.794 176.870 0.287 0.000 1.078 379 L CA 0.931 55.931 54.840 0.267 0.000 0.749 379 L CB -0.505 41.704 42.059 0.249 0.000 0.901 379 L HN 0.236 nan 8.230 nan 0.000 0.433 380 E N -0.369 119.948 120.200 0.196 0.000 2.118 380 E HA -0.243 4.107 4.350 0.000 0.000 0.195 380 E C 2.295 179.043 176.600 0.246 0.000 0.992 380 E CA 1.638 58.181 56.400 0.239 0.000 0.804 380 E CB -0.447 29.308 29.700 0.092 0.000 0.741 380 E HN 0.566 nan 8.360 nan 0.000 0.458 381 C N 0.141 119.474 119.300 0.055 0.000 2.450 381 C HA 0.090 4.550 4.460 0.000 0.000 0.279 381 C C 2.617 177.611 174.990 0.006 0.000 1.335 381 C CA 0.704 59.725 59.018 0.005 0.000 1.749 381 C CB -0.682 27.020 27.740 -0.064 0.000 1.963 381 C HN 0.450 nan 8.230 nan 0.000 0.501 382 A N 0.462 123.330 122.820 0.080 0.000 2.169 382 A HA 0.062 4.382 4.320 0.000 0.000 0.210 382 A C 1.963 179.557 177.584 0.016 0.000 1.168 382 A CA 0.331 52.401 52.037 0.056 0.000 0.813 382 A CB -0.652 18.433 19.000 0.141 0.000 0.861 382 A HN 0.836 nan 8.150 nan 0.000 0.481 383 W N -0.329 121.003 121.300 0.053 0.000 2.342 383 W HA -0.178 4.482 4.660 0.000 0.000 0.297 383 W C 1.197 177.733 176.519 0.027 0.000 1.213 383 W CA 1.287 58.659 57.345 0.045 0.000 1.251 383 W CB -0.954 28.531 29.460 0.041 0.000 1.136 383 W HN 0.290 nan 8.180 nan 0.000 0.526 384 L N 1.801 122.454 121.223 -0.950 0.000 2.131 384 L HA -0.025 4.315 4.340 0.000 0.000 0.206 384 L C 2.549 179.221 176.870 -0.330 0.000 1.087 384 L CA 1.904 56.235 54.840 -0.848 0.000 0.767 384 L CB -0.888 40.424 42.059 -1.245 0.000 0.917 384 L HN -0.055 nan 8.230 nan 0.000 0.441 385 E N -0.313 119.732 120.200 -0.257 0.000 2.085 385 E HA -0.244 4.106 4.350 0.000 0.000 0.194 385 E C 2.225 178.798 176.600 -0.044 0.000 0.994 385 E CA 1.762 58.094 56.400 -0.112 0.000 0.801 385 E CB -0.208 29.455 29.700 -0.063 0.000 0.743 385 E HN 0.557 nan 8.360 nan 0.000 0.453 386 I N 0.884 121.438 120.570 -0.028 0.000 2.286 386 I HA -0.251 3.919 4.170 0.000 0.000 0.245 386 I C 2.327 178.429 176.117 -0.026 0.000 1.104 386 I CA 0.801 62.081 61.300 -0.034 0.000 1.397 386 I CB -0.157 37.819 38.000 -0.039 0.000 1.072 386 I HN 0.100 nan 8.210 nan 0.000 0.417 387 L N -0.210 121.025 121.223 0.019 0.000 2.046 387 L HA -0.243 4.097 4.340 0.000 0.000 0.208 387 L C 2.638 179.523 176.870 0.025 0.000 1.077 387 L CA 1.573 56.444 54.840 0.052 0.000 0.747 387 L CB -0.452 41.687 42.059 0.133 0.000 0.896 387 L HN 0.290 nan 8.230 nan 0.000 0.432 388 M N -0.830 118.765 119.600 -0.008 0.000 2.132 388 M HA -0.220 4.261 4.480 0.000 0.000 0.263 388 M C 2.370 178.668 176.300 -0.003 0.000 1.065 388 M CA 1.698 56.979 55.300 -0.032 0.000 1.122 388 M CB -0.234 32.328 32.600 -0.064 0.000 1.365 388 M HN 0.220 nan 8.290 nan 0.000 0.411 389 I N 0.230 120.842 120.570 0.070 0.000 2.315 389 I HA -0.175 3.996 4.170 0.000 0.000 0.248 389 I C 2.240 178.558 176.117 0.335 0.000 1.117 389 I CA 1.392 62.819 61.300 0.212 0.000 1.404 389 I CB -0.435 37.734 38.000 0.282 0.000 1.071 389 I HN 0.306 nan 8.210 nan 0.000 0.419 390 G N 1.241 110.206 108.800 0.276 0.000 2.476 390 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 390 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 390 G C 1.570 176.518 174.900 0.081 0.000 1.164 390 G CA 1.091 46.343 45.100 0.253 0.000 0.768 390 G HN 0.404 nan 8.290 nan 0.000 0.560 391 L N 0.709 121.921 121.223 -0.018 0.000 2.017 391 L HA -0.024 4.316 4.340 0.000 0.000 0.208 391 L C 2.948 179.686 176.870 -0.221 0.000 1.073 391 L CA 1.529 56.267 54.840 -0.171 0.000 0.745 391 L CB -0.627 41.281 42.059 -0.252 0.000 0.894 391 L HN 0.091 nan 8.230 nan 0.000 0.432 392 V N -0.698 119.104 119.914 -0.186 0.000 2.287 392 V HA -0.335 3.786 4.120 0.000 0.000 0.248 392 V C 2.213 178.179 176.094 -0.214 0.000 1.053 392 V CA 2.249 64.370 62.300 -0.299 0.000 1.027 392 V CB -1.001 30.538 31.823 -0.474 0.000 0.646 392 V HN 0.758 nan 8.190 nan 0.000 0.447 393 W N 2.531 123.696 121.300 -0.224 0.000 2.317 393 W HA -0.287 4.373 4.660 0.000 0.000 0.318 393 W C 2.677 179.037 176.519 -0.264 0.000 1.227 393 W CA 2.482 59.648 57.345 -0.298 0.000 1.269 393 W CB -0.196 28.653 29.460 -1.018 0.000 1.155 393 W HN 0.317 nan 8.180 nan 0.000 0.484 394 R N 0.197 120.511 120.500 -0.310 0.000 2.280 394 R HA 0.019 4.360 4.340 0.000 0.000 0.207 394 R C 1.641 177.783 176.300 -0.265 0.000 1.043 394 R CA 1.522 57.420 56.100 -0.338 0.000 1.006 394 R CB -0.691 29.518 30.300 -0.151 0.000 0.885 394 R HN -0.088 nan 8.270 nan 0.000 0.467 395 S N 0.642 116.181 115.700 -0.268 0.000 2.524 395 S HA 0.141 4.611 4.470 0.000 0.000 0.216 395 S C 1.650 176.143 174.600 -0.178 0.000 0.987 395 S CA 0.012 58.099 58.200 -0.189 0.000 0.909 395 S CB 0.055 63.085 63.200 -0.282 0.000 0.781 395 S HN 0.233 nan 8.310 nan 0.000 0.521 396 M N 1.478 120.897 119.600 -0.303 0.000 2.108 396 M HA -0.199 4.281 4.480 0.000 0.000 0.257 396 M C 1.202 177.330 176.300 -0.287 0.000 1.071 396 M CA 1.650 56.775 55.300 -0.292 0.000 1.093 396 M CB -0.465 31.883 32.600 -0.419 0.000 1.345 396 M HN 0.322 nan 8.290 nan 0.000 0.403 397 E N -1.072 118.887 120.200 -0.401 0.000 2.445 397 E HA -0.019 4.331 4.350 0.000 0.000 0.189 397 E C -0.272 175.923 176.600 -0.674 0.000 1.069 397 E CA 0.171 56.267 56.400 -0.505 0.000 0.871 397 E CB -0.002 29.345 29.700 -0.588 0.000 0.991 397 E HN 0.505 nan 8.360 nan 0.000 0.481 398 H N 0.485 119.456 119.070 -0.165 0.000 2.348 398 H HA 0.214 4.770 4.556 0.000 0.000 0.232 398 H C -2.511 172.745 175.328 -0.119 0.000 1.419 398 H CA -2.412 53.557 56.048 -0.132 0.000 1.416 398 H CB 0.257 29.934 29.762 -0.142 0.000 1.510 398 H HN 0.012 nan 8.280 nan 0.000 0.507 399 P HA -0.056 nan 4.420 nan 0.000 0.259 399 P C 1.232 178.521 177.300 -0.019 0.000 1.163 399 P CA 1.507 64.581 63.100 -0.042 0.000 0.760 399 P CB 0.465 32.138 31.700 -0.044 0.000 0.762 400 G N 1.882 110.665 108.800 -0.028 0.000 2.176 400 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 400 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 400 G C 0.006 174.896 174.900 -0.016 0.000 0.979 400 G CA -0.037 45.055 45.100 -0.013 0.000 0.641 400 G HN 0.566 nan 8.290 nan 0.000 0.530 401 K N -0.584 119.789 120.400 -0.045 0.000 2.443 401 K HA 0.738 5.058 4.320 0.000 0.000 0.251 401 K C -0.685 175.803 176.600 -0.188 0.000 0.972 401 K CA -0.937 55.304 56.287 -0.077 0.000 0.833 401 K CB 2.157 34.626 32.500 -0.052 0.000 1.317 401 K HN 0.075 nan 8.250 nan 0.000 0.441 402 L N 2.779 123.831 121.223 -0.285 0.000 2.298 402 L HA 0.407 4.747 4.340 0.000 0.000 0.284 402 L C -0.379 176.182 176.870 -0.515 0.000 1.013 402 L CA -0.723 53.784 54.840 -0.554 0.000 0.824 402 L CB 1.266 42.742 42.059 -0.971 0.000 1.221 402 L HN 0.424 nan 8.230 nan 0.000 0.418 403 L N 3.394 124.333 121.223 -0.474 0.000 2.399 403 L HA 0.189 4.529 4.340 0.000 0.000 0.257 403 L C 0.642 177.306 176.870 -0.344 0.000 1.236 403 L CA -0.024 54.603 54.840 -0.354 0.000 1.144 403 L CB -0.090 41.766 42.059 -0.339 0.000 1.379 403 L HN 0.516 nan 8.230 nan 0.000 0.414 404 F N 2.483 122.338 119.950 -0.159 0.000 2.134 404 F HA -0.023 4.505 4.527 0.000 0.000 0.299 404 F C 1.480 177.214 175.800 -0.111 0.000 1.097 404 F CA 1.129 59.057 58.000 -0.120 0.000 1.264 404 F CB -0.185 38.762 39.000 -0.088 0.000 1.001 404 F HN 0.506 nan 8.300 nan 0.000 0.479 405 A N -1.852 120.984 122.820 0.027 0.000 2.609 405 A HA 0.531 4.852 4.320 0.000 0.000 0.291 405 A C -2.086 175.377 177.584 -0.202 0.000 1.096 405 A CA -1.102 50.866 52.037 -0.115 0.000 0.684 405 A CB 0.422 19.378 19.000 -0.073 0.000 1.282 405 A HN -0.163 nan 8.150 nan 0.000 0.412 406 P HA -0.134 nan 4.420 nan 0.000 0.218 406 P C 0.723 177.936 177.300 -0.145 0.000 1.148 406 P CA 1.764 64.670 63.100 -0.324 0.000 0.822 406 P CB 0.049 31.433 31.700 -0.527 0.000 0.784 407 N N -0.927 117.726 118.700 -0.077 0.000 2.268 407 N HA 0.058 4.798 4.740 0.000 0.000 0.204 407 N C -0.150 175.401 175.510 0.068 0.000 1.124 407 N CA 0.055 53.146 53.050 0.069 0.000 0.838 407 N CB -0.180 38.429 38.487 0.204 0.000 0.994 407 N HN 0.094 nan 8.380 nan 0.000 0.489 408 L N 0.637 121.887 121.223 0.045 0.000 2.489 408 L HA 0.488 4.829 4.340 0.000 0.000 0.257 408 L C -1.678 175.261 176.870 0.115 0.000 1.215 408 L CA -0.365 54.546 54.840 0.119 0.000 0.915 408 L CB 0.932 43.079 42.059 0.147 0.000 1.146 408 L HN 0.042 nan 8.230 nan 0.000 0.494 409 L N 4.006 125.269 121.223 0.066 0.000 2.294 409 L HA 0.605 4.945 4.340 0.000 0.000 0.283 409 L C -1.122 175.797 176.870 0.081 0.000 1.015 409 L CA -0.274 54.563 54.840 -0.005 0.000 0.831 409 L CB 1.104 43.097 42.059 -0.111 0.000 1.217 409 L HN 0.466 nan 8.230 nan 0.000 0.420 410 L N 3.228 124.524 121.223 0.121 0.000 2.342 410 L HA 0.527 4.868 4.340 0.000 0.000 0.271 410 L C -0.697 176.252 176.870 0.132 0.000 1.008 410 L CA -0.968 53.990 54.840 0.196 0.000 0.818 410 L CB 2.038 44.303 42.059 0.344 0.000 1.296 410 L HN 0.552 nan 8.230 nan 0.000 0.427 411 D N -0.018 120.475 120.400 0.156 0.000 2.487 411 D HA 0.232 4.872 4.640 0.000 0.000 0.262 411 D C 0.853 177.286 176.300 0.221 0.000 1.130 411 D CA -0.862 53.217 54.000 0.132 0.000 1.038 411 D CB 0.717 41.571 40.800 0.090 0.000 1.142 411 D HN 0.528 nan 8.370 nan 0.000 0.575 412 R N 0.100 120.713 120.500 0.188 0.000 2.115 412 R HA -0.112 4.229 4.340 0.000 0.000 0.230 412 R C 0.942 177.329 176.300 0.145 0.000 1.111 412 R CA 0.770 57.013 56.100 0.239 0.000 0.976 412 R CB -0.675 29.722 30.300 0.161 0.000 0.870 412 R HN 0.251 nan 8.270 nan 0.000 0.445 413 N N 1.628 120.390 118.700 0.104 0.000 2.060 413 N HA -0.227 4.513 4.740 0.000 0.000 0.195 413 N C 1.749 177.293 175.510 0.056 0.000 1.028 413 N CA 2.007 55.097 53.050 0.067 0.000 0.861 413 N CB -0.371 38.156 38.487 0.067 0.000 1.029 413 N HN 0.525 nan 8.380 nan 0.000 0.428 414 Q N -0.226 119.634 119.800 0.100 0.000 2.224 414 Q HA 0.016 4.356 4.340 0.000 0.000 0.203 414 Q C 2.173 178.128 176.000 -0.075 0.000 0.970 414 Q CA 1.041 56.890 55.803 0.077 0.000 0.865 414 Q CB -0.266 28.576 28.738 0.174 0.000 0.922 414 Q HN 0.443 nan 8.270 nan 0.000 0.445 415 G N 1.539 110.273 108.800 -0.111 0.000 2.440 415 G HA2 -0.374 3.586 3.960 0.000 0.000 0.218 415 G HA3 -0.374 3.586 3.960 0.000 0.000 0.218 415 G C 1.656 176.251 174.900 -0.509 0.000 1.154 415 G CA 1.387 46.015 45.100 -0.786 0.000 0.767 415 G HN 0.430 nan 8.290 nan 0.000 0.552 416 K N -0.115 120.146 120.400 -0.231 0.000 2.442 416 K HA -0.041 4.279 4.320 0.000 0.000 0.199 416 K C 2.265 178.790 176.600 -0.125 0.000 1.044 416 K CA 1.414 57.615 56.287 -0.144 0.000 0.941 416 K CB -1.411 nan 32.500 nan 0.000 0.759 416 K HN 0.437 nan 8.250 nan 0.000 0.472 417 C N -0.551 118.659 119.300 -0.150 0.000 2.376 417 C HA -0.051 4.409 4.460 0.000 0.000 0.275 417 C C 1.319 176.238 174.990 -0.119 0.000 1.200 417 C CA 0.735 59.682 59.018 -0.118 0.000 1.756 417 C CB -0.283 27.359 27.740 -0.163 0.000 2.050 417 C HN 0.495 nan 8.230 nan 0.000 0.460 418 V N 1.489 121.295 119.914 -0.180 0.000 2.353 418 V HA 0.411 4.531 4.120 0.000 0.000 0.264 418 V C 0.404 176.470 176.094 -0.046 0.000 1.049 418 V CA -0.019 62.218 62.300 -0.105 0.000 0.896 418 V CB 0.048 31.782 31.823 -0.149 0.000 1.025 418 V HN 0.602 nan 8.190 nan 0.000 0.475 419 E N 3.335 123.531 120.200 -0.007 0.000 2.694 419 E HA 0.358 4.708 4.350 0.000 0.000 0.250 419 E C 1.509 178.147 176.600 0.064 0.000 0.963 419 E CA 0.685 57.085 56.400 0.000 0.000 0.949 419 E CB -0.263 29.425 29.700 -0.020 0.000 0.911 419 E HN 1.812 nan 8.360 nan 0.000 0.500 420 G N 1.732 110.563 108.800 0.050 0.000 2.234 420 G HA2 -0.335 3.625 3.960 0.000 0.000 0.235 420 G HA3 -0.335 3.625 3.960 0.000 0.000 0.235 420 G C 1.296 176.272 174.900 0.126 0.000 0.997 420 G CA 0.923 46.098 45.100 0.126 0.000 0.623 420 G HN 0.916 nan 8.290 nan 0.000 0.514 421 M N 0.508 120.096 119.600 -0.020 0.000 2.476 421 M HA 0.368 4.849 4.480 0.000 0.000 0.262 421 M C 2.327 178.480 176.300 -0.245 0.000 1.111 421 M CA 1.582 56.749 55.300 -0.223 0.000 1.127 421 M CB 0.086 32.404 32.600 -0.470 0.000 1.376 421 M HN 0.265 nan 8.290 nan 0.000 0.465 422 V N 0.738 120.538 119.914 -0.190 0.000 2.407 422 V HA -0.288 3.832 4.120 0.000 0.000 0.248 422 V C 1.944 178.064 176.094 0.044 0.000 1.055 422 V CA 2.529 64.773 62.300 -0.093 0.000 1.049 422 V CB -0.420 31.367 31.823 -0.059 0.000 0.662 422 V HN 0.663 nan 8.190 nan 0.000 0.455 423 E N -0.144 120.081 120.200 0.041 0.000 2.049 423 E HA -0.268 4.082 4.350 0.000 0.000 0.198 423 E C 2.081 178.748 176.600 0.112 0.000 1.007 423 E CA 2.560 59.005 56.400 0.075 0.000 0.809 423 E CB -0.318 29.420 29.700 0.063 0.000 0.749 423 E HN 0.706 nan 8.360 nan 0.000 0.450 424 I N 0.011 120.651 120.570 0.116 0.000 2.179 424 I HA -0.247 3.923 4.170 0.000 0.000 0.242 424 I C 2.128 178.404 176.117 0.265 0.000 1.088 424 I CA 0.780 62.171 61.300 0.151 0.000 1.357 424 I CB -0.328 37.745 38.000 0.121 0.000 1.051 424 I HN 0.151 nan 8.210 nan 0.000 0.409 425 F N 1.361 121.319 119.950 0.014 0.000 2.126 425 F HA -0.263 4.264 4.527 0.001 0.000 0.299 425 F C 2.351 178.158 175.800 0.012 0.000 1.096 425 F CA 1.422 59.436 58.000 0.022 0.000 1.255 425 F CB -0.947 38.074 39.000 0.035 0.000 0.997 425 F HN 0.138 nan 8.300 nan 0.000 0.479 426 D N -0.396 120.133 120.400 0.216 0.000 2.117 426 D HA -0.184 4.457 4.640 0.000 0.000 0.197 426 D C 2.467 178.828 176.300 0.102 0.000 0.987 426 D CA 1.229 55.303 54.000 0.123 0.000 0.829 426 D CB -0.370 40.492 40.800 0.104 0.000 0.961 426 D HN 0.237 nan 8.370 nan 0.000 0.460 427 M N -0.115 119.565 119.600 0.134 0.000 2.117 427 M HA -0.128 4.353 4.480 0.000 0.000 0.262 427 M C 2.317 178.712 176.300 0.158 0.000 1.065 427 M CA 1.000 56.415 55.300 0.192 0.000 1.114 427 M CB -0.240 32.464 32.600 0.172 0.000 1.361 427 M HN 0.009 nan 8.290 nan 0.000 0.408 428 L N 0.042 121.288 121.223 0.038 0.000 2.017 428 L HA -0.212 4.128 4.340 0.000 0.000 0.208 428 L C 2.378 179.179 176.870 -0.115 0.000 1.073 428 L CA 1.138 55.934 54.840 -0.074 0.000 0.745 428 L CB -0.631 41.321 42.059 -0.178 0.000 0.894 428 L HN 0.312 nan 8.230 nan 0.000 0.432 429 L N -0.470 120.698 121.223 -0.091 0.000 2.042 429 L HA -0.227 4.113 4.340 0.000 0.000 0.210 429 L C 2.862 179.686 176.870 -0.076 0.000 1.076 429 L CA 1.202 55.985 54.840 -0.096 0.000 0.749 429 L CB -0.787 41.243 42.059 -0.049 0.000 0.893 429 L HN 0.267 nan 8.230 nan 0.000 0.432 430 A N -0.451 122.350 122.820 -0.033 0.000 1.933 430 A HA -0.187 4.133 4.320 0.000 0.000 0.218 430 A C 2.355 179.889 177.584 -0.083 0.000 1.175 430 A CA 2.276 54.284 52.037 -0.048 0.000 0.628 430 A CB -0.811 18.165 19.000 -0.039 0.000 0.814 430 A HN 0.407 nan 8.150 nan 0.000 0.444 431 T N -0.762 113.750 114.554 -0.070 0.000 2.777 431 T HA -0.113 4.237 4.350 0.000 0.000 0.266 431 T C 2.262 176.767 174.700 -0.324 0.000 1.040 431 T CA 1.568 63.583 62.100 -0.141 0.000 1.141 431 T CB -0.343 68.469 68.868 -0.093 0.000 0.868 431 T HN 0.514 nan 8.240 nan 0.000 0.444 432 S N 0.921 116.421 115.700 -0.332 0.000 2.370 432 S HA -0.161 4.310 4.470 0.000 0.000 0.226 432 S C 2.368 176.891 174.600 -0.129 0.000 1.033 432 S CA 1.844 59.853 58.200 -0.317 0.000 1.011 432 S CB -0.632 62.413 63.200 -0.258 0.000 0.852 432 S HN 0.477 nan 8.310 nan 0.000 0.457 433 S N 0.690 116.335 115.700 -0.091 0.000 2.382 433 S HA -0.130 4.340 4.470 0.000 0.000 0.228 433 S C 2.037 176.644 174.600 0.012 0.000 1.027 433 S CA 1.592 59.769 58.200 -0.040 0.000 0.991 433 S CB -0.513 62.661 63.200 -0.043 0.000 0.823 433 S HN 0.534 nan 8.310 nan 0.000 0.469 434 R N 0.463 120.980 120.500 0.028 0.000 2.073 434 R HA 0.013 4.354 4.340 0.000 0.000 0.234 434 R C 1.797 178.237 176.300 0.234 0.000 1.134 434 R CA 1.835 57.996 56.100 0.101 0.000 0.952 434 R CB -1.383 28.974 30.300 0.095 0.000 0.850 434 R HN 0.457 nan 8.270 nan 0.000 0.433 435 F N 0.638 120.594 119.950 0.009 0.000 2.095 435 F HA -0.094 4.434 4.527 0.001 0.000 0.298 435 F C 2.470 178.272 175.800 0.003 0.000 1.104 435 F CA 1.666 59.687 58.000 0.036 0.000 1.232 435 F CB -0.840 38.188 39.000 0.047 0.000 0.987 435 F HN 0.101 nan 8.300 nan 0.000 0.475 436 R N 0.035 120.636 120.500 0.169 0.000 2.081 436 R HA -0.199 4.141 4.340 0.000 0.000 0.235 436 R C 2.366 178.686 176.300 0.034 0.000 1.131 436 R CA 1.595 57.723 56.100 0.047 0.000 0.960 436 R CB -0.390 29.903 30.300 -0.012 0.000 0.856 436 R HN 0.315 nan 8.270 nan 0.000 0.436 437 M N -0.357 119.268 119.600 0.043 0.000 2.213 437 M HA -0.153 4.327 4.480 0.000 0.000 0.263 437 M C 1.391 177.707 176.300 0.027 0.000 1.062 437 M CA 1.686 57.002 55.300 0.025 0.000 1.105 437 M CB 0.117 32.730 32.600 0.023 0.000 1.385 437 M HN 0.194 nan 8.290 nan 0.000 0.417 438 M N 0.057 119.684 119.600 0.045 0.000 2.556 438 M HA 0.036 4.516 4.480 0.000 0.000 0.245 438 M C 0.384 176.695 176.300 0.018 0.000 1.128 438 M CA 0.087 55.403 55.300 0.027 0.000 1.069 438 M CB -0.320 32.294 32.600 0.024 0.000 1.469 438 M HN 0.384 nan 8.290 nan 0.000 0.494 439 N N 2.026 120.741 118.700 0.025 0.000 2.725 439 N HA -0.178 4.562 4.740 0.000 0.000 0.251 439 N C -0.747 174.786 175.510 0.038 0.000 1.031 439 N CA 0.155 53.219 53.050 0.023 0.000 0.720 439 N CB -1.160 37.333 38.487 0.010 0.000 0.930 439 N HN 0.324 nan 8.380 nan 0.000 0.543 440 L N 0.572 121.819 121.223 0.040 0.000 2.578 440 L HA 0.044 4.385 4.340 0.000 0.000 0.279 440 L C 0.581 177.565 176.870 0.189 0.000 1.227 440 L CA 0.889 55.745 54.840 0.026 0.000 0.900 440 L CB 0.461 42.423 42.059 -0.161 0.000 1.144 440 L HN 0.219 nan 8.230 nan 0.000 0.496 441 Q N 3.406 123.277 119.800 0.119 0.000 2.215 441 Q HA 0.316 4.656 4.340 0.000 0.000 0.256 441 Q C 0.978 176.986 176.000 0.014 0.000 0.972 441 Q CA 0.228 56.130 55.803 0.165 0.000 0.889 441 Q CB 1.317 30.099 28.738 0.074 0.000 1.281 441 Q HN 0.859 nan 8.270 nan 0.000 0.456 442 G N 1.048 109.843 108.800 -0.009 0.000 2.422 442 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 442 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 442 G C 0.960 175.741 174.900 -0.198 0.000 1.146 442 G CA 0.777 45.640 45.100 -0.395 0.000 0.769 442 G HN 0.560 nan 8.290 nan 0.000 0.547 443 E N 0.633 120.785 120.200 -0.080 0.000 2.110 443 E HA -0.059 4.292 4.350 0.000 0.000 0.193 443 E C 2.385 178.933 176.600 -0.086 0.000 0.988 443 E CA 1.232 57.595 56.400 -0.062 0.000 0.804 443 E CB -0.116 29.575 29.700 -0.016 0.000 0.745 443 E HN 0.603 nan 8.360 nan 0.000 0.458 444 E N -0.268 119.882 120.200 -0.083 0.000 2.072 444 E HA -0.156 4.194 4.350 0.000 0.000 0.191 444 E C 1.815 178.341 176.600 -0.123 0.000 0.985 444 E CA 0.882 57.230 56.400 -0.087 0.000 0.801 444 E CB -0.228 29.428 29.700 -0.073 0.000 0.750 444 E HN 0.272 nan 8.360 nan 0.000 0.452 445 F N 1.281 121.019 119.950 -0.352 0.000 2.095 445 F HA -0.233 4.294 4.527 0.000 0.000 0.298 445 F C 2.050 177.693 175.800 -0.262 0.000 1.104 445 F CA 1.121 58.885 58.000 -0.394 0.000 1.232 445 F CB -0.493 38.026 39.000 -0.802 0.000 0.987 445 F HN -0.195 nan 8.300 nan 0.000 0.475 446 V N -0.295 119.231 119.914 -0.647 0.000 2.427 446 V HA -0.315 3.805 4.120 0.000 0.000 0.248 446 V C 2.664 178.579 176.094 -0.298 0.000 1.051 446 V CA 1.872 63.818 62.300 -0.589 0.000 1.048 446 V CB -0.805 30.845 31.823 -0.289 0.000 0.666 446 V HN 0.670 nan 8.190 nan 0.000 0.456 447 C N -0.436 118.748 119.300 -0.193 0.000 2.432 447 C HA -0.154 4.306 4.460 0.000 0.000 0.277 447 C C 2.584 177.517 174.990 -0.095 0.000 1.249 447 C CA 1.001 59.956 59.018 -0.106 0.000 1.725 447 C CB -1.105 26.594 27.740 -0.068 0.000 2.028 447 C HN 0.520 nan 8.230 nan 0.000 0.477 448 L N 0.517 121.668 121.223 -0.119 0.000 2.042 448 L HA -0.206 4.134 4.340 0.000 0.000 0.210 448 L C 2.714 179.547 176.870 -0.060 0.000 1.076 448 L CA 1.587 56.390 54.840 -0.061 0.000 0.749 448 L CB -0.723 41.322 42.059 -0.025 0.000 0.893 448 L HN 0.403 nan 8.230 nan 0.000 0.432 449 K N -0.321 119.965 120.400 -0.190 0.000 2.063 449 K HA -0.165 4.156 4.320 0.000 0.000 0.208 449 K C 2.287 178.962 176.600 0.125 0.000 1.048 449 K CA 1.680 57.896 56.287 -0.118 0.000 0.928 449 K CB 0.016 32.273 32.500 -0.405 0.000 0.713 449 K HN 0.162 nan 8.250 nan 0.000 0.442 450 S N 0.935 116.698 115.700 0.106 0.000 2.383 450 S HA -0.061 4.410 4.470 0.000 0.000 0.227 450 S C 1.842 176.475 174.600 0.056 0.000 1.026 450 S CA 0.854 59.109 58.200 0.091 0.000 0.981 450 S CB -0.132 63.066 63.200 -0.003 0.000 0.818 450 S HN 0.238 nan 8.310 nan 0.000 0.472 451 I N 1.311 121.904 120.570 0.039 0.000 2.163 451 I HA -0.221 3.949 4.170 0.000 0.000 0.243 451 I C 1.996 178.160 176.117 0.078 0.000 1.085 451 I CA 1.268 62.597 61.300 0.048 0.000 1.347 451 I CB -0.393 37.631 38.000 0.040 0.000 1.044 451 I HN 0.263 nan 8.210 nan 0.000 0.408 452 I N 0.035 120.659 120.570 0.090 0.000 2.163 452 I HA -0.319 3.851 4.170 0.000 0.000 0.243 452 I C 2.531 178.727 176.117 0.131 0.000 1.085 452 I CA 1.210 62.572 61.300 0.104 0.000 1.347 452 I CB -0.336 37.719 38.000 0.091 0.000 1.044 452 I HN 0.241 nan 8.210 nan 0.000 0.408 453 L N 0.738 122.060 121.223 0.165 0.000 2.013 453 L HA -0.226 4.114 4.340 0.000 0.000 0.212 453 L C 2.246 179.221 176.870 0.175 0.000 1.073 453 L CA 2.024 56.971 54.840 0.177 0.000 0.753 453 L CB -0.455 41.673 42.059 0.115 0.000 0.890 453 L HN 0.149 nan 8.230 nan 0.000 0.432 454 L N -0.892 120.408 121.223 0.128 0.000 2.209 454 L HA -0.094 4.246 4.340 0.000 0.000 0.207 454 L C 2.347 179.246 176.870 0.047 0.000 1.094 454 L CA 1.222 56.127 54.840 0.108 0.000 0.790 454 L CB -0.612 41.478 42.059 0.051 0.000 0.932 454 L HN 0.491 nan 8.230 nan 0.000 0.447 455 N N -0.529 118.213 118.700 0.070 0.000 2.336 455 N HA -0.095 4.645 4.740 0.000 0.000 0.177 455 N C 1.817 177.427 175.510 0.167 0.000 1.018 455 N CA 0.800 53.901 53.050 0.085 0.000 0.878 455 N CB 0.347 38.921 38.487 0.144 0.000 0.997 455 N HN 0.114 nan 8.380 nan 0.000 0.433 456 S N -0.334 115.463 115.700 0.161 0.000 2.382 456 S HA -0.044 4.426 4.470 0.000 0.000 0.228 456 S C 1.631 176.349 174.600 0.197 0.000 1.027 456 S CA 1.272 59.575 58.200 0.173 0.000 0.991 456 S CB -0.284 62.979 63.200 0.106 0.000 0.823 456 S HN 0.556 nan 8.310 nan 0.000 0.469 457 G N 0.035 108.937 108.800 0.171 0.000 3.189 457 G HA2 0.146 4.106 3.960 0.000 0.000 0.225 457 G HA3 0.146 4.106 3.960 0.000 0.000 0.225 457 G C 1.050 176.113 174.900 0.272 0.000 1.159 457 G CA -0.084 45.156 45.100 0.233 0.000 0.763 457 G HN 0.362 nan 8.290 nan 0.000 0.549 458 V N 0.050 119.914 119.914 -0.083 0.000 2.667 458 V HA -0.057 4.064 4.120 0.000 0.000 0.252 458 V C 1.949 177.710 176.094 -0.555 0.000 1.065 458 V CA 1.269 63.161 62.300 -0.680 0.000 1.083 458 V CB -0.409 30.939 31.823 -0.792 0.000 0.692 458 V HN 0.526 nan 8.190 nan 0.000 0.468 459 Y N 0.514 120.783 120.300 -0.052 0.000 2.511 459 Y HA 0.122 4.672 4.550 0.001 0.000 0.279 459 Y C 1.976 177.929 175.900 0.088 0.000 1.157 459 Y CA 0.861 58.969 58.100 0.013 0.000 1.300 459 Y CB -0.312 38.171 38.460 0.039 0.000 1.052 459 Y HN 0.450 nan 8.280 nan 0.000 0.529 460 T N -4.331 110.411 114.554 0.313 0.000 3.200 460 T HA 0.167 4.517 4.350 0.000 0.000 0.284 460 T C 1.057 175.943 174.700 0.309 0.000 1.009 460 T CA -0.199 62.106 62.100 0.340 0.000 0.907 460 T CB -0.602 68.504 68.868 0.396 0.000 1.120 460 T HN -0.099 nan 8.240 nan 0.000 0.534 461 F N 2.896 122.821 119.950 -0.041 0.000 1.991 461 F HA 0.363 4.890 4.527 0.000 0.000 0.298 461 F C 1.894 177.584 175.800 -0.183 0.000 1.225 461 F CA 1.193 59.030 58.000 -0.272 0.000 1.187 461 F CB -1.100 37.817 39.000 -0.138 0.000 0.954 461 F HN 0.447 nan 8.300 nan 0.000 0.510 465 T N -1.077 113.463 114.554 -0.024 0.000 2.906 465 T HA 0.704 5.054 4.350 0.000 0.000 0.295 465 T C 0.664 175.356 174.700 -0.014 0.000 1.061 465 T CA -0.496 61.588 62.100 -0.027 0.000 1.000 465 T CB 1.364 70.203 68.868 -0.049 0.000 1.103 465 T HN 0.261 nan 8.240 nan 0.000 0.486 466 L N 1.768 122.983 121.223 -0.014 0.000 2.046 466 L HA 0.048 4.388 4.340 0.000 0.000 0.208 466 L C 2.751 179.617 176.870 -0.008 0.000 1.077 466 L CA 2.005 56.841 54.840 -0.007 0.000 0.747 466 L CB -0.861 41.193 42.059 -0.010 0.000 0.896 466 L HN 0.958 nan 8.230 nan 0.000 0.432 467 K N -1.147 119.240 120.400 -0.022 0.000 2.034 467 K HA -0.272 4.049 4.320 0.000 0.000 0.214 467 K C 2.292 178.883 176.600 -0.015 0.000 1.051 467 K CA 2.166 58.435 56.287 -0.030 0.000 0.931 467 K CB -0.591 31.877 32.500 -0.052 0.000 0.715 467 K HN 0.349 nan 8.250 nan 0.000 0.446 468 S N 0.668 116.359 115.700 -0.016 0.000 2.370 468 S HA -0.120 4.350 4.470 0.000 0.000 0.226 468 S C 2.107 176.758 174.600 0.086 0.000 1.033 468 S CA 1.318 59.535 58.200 0.028 0.000 1.011 468 S CB -0.281 62.927 63.200 0.012 0.000 0.852 468 S HN 0.409 nan 8.310 nan 0.000 0.457 469 L N 0.728 121.981 121.223 0.051 0.000 2.046 469 L HA -0.087 4.253 4.340 0.000 0.000 0.208 469 L C 2.656 179.554 176.870 0.046 0.000 1.077 469 L CA 1.630 56.499 54.840 0.049 0.000 0.747 469 L CB -0.603 41.477 42.059 0.034 0.000 0.896 469 L HN 0.378 nan 8.230 nan 0.000 0.432 470 E N -0.271 119.950 120.200 0.034 0.000 2.153 470 E HA -0.203 4.147 4.350 0.000 0.000 0.194 470 E C 2.131 178.763 176.600 0.054 0.000 0.988 470 E CA 0.902 57.322 56.400 0.033 0.000 0.811 470 E CB 0.059 29.763 29.700 0.007 0.000 0.746 470 E HN 0.448 nan 8.360 nan 0.000 0.466 471 E N 0.951 121.193 120.200 0.071 0.000 2.047 471 E HA -0.157 4.194 4.350 0.000 0.000 0.191 471 E C 1.959 178.633 176.600 0.124 0.000 0.987 471 E CA 0.859 57.333 56.400 0.124 0.000 0.799 471 E CB -0.088 29.722 29.700 0.184 0.000 0.752 471 E HN 0.235 nan 8.360 nan 0.000 0.449 472 K N 0.803 121.234 120.400 0.053 0.000 2.032 472 K HA -0.163 4.157 4.320 0.000 0.000 0.209 472 K C 1.842 178.306 176.600 -0.228 0.000 1.048 472 K CA 1.468 57.622 56.287 -0.222 0.000 0.927 472 K CB -0.123 32.238 32.500 -0.230 0.000 0.712 472 K HN 0.021 nan 8.250 nan 0.000 0.441 473 D N -0.093 120.299 120.400 -0.015 0.000 2.133 473 D HA -0.187 4.453 4.640 0.000 0.000 0.195 473 D C 1.838 178.168 176.300 0.050 0.000 0.997 473 D CA 1.343 55.382 54.000 0.065 0.000 0.840 473 D CB -0.386 40.460 40.800 0.077 0.000 0.947 473 D HN 0.315 nan 8.370 nan 0.000 0.452 474 H N 0.415 119.464 119.070 -0.036 0.000 2.290 474 H HA -0.047 4.510 4.556 0.000 0.000 0.298 474 H C 2.152 177.450 175.328 -0.050 0.000 1.087 474 H CA 1.486 57.517 56.048 -0.030 0.000 1.291 474 H CB -0.487 29.260 29.762 -0.025 0.000 1.369 474 H HN 0.084 nan 8.280 nan 0.000 0.492 475 I N -0.229 120.237 120.570 -0.173 0.000 2.151 475 I HA -0.359 3.812 4.170 0.000 0.000 0.243 475 I C 2.189 178.170 176.117 -0.228 0.000 1.080 475 I CA 1.962 63.109 61.300 -0.255 0.000 1.339 475 I CB -0.453 37.380 38.000 -0.280 0.000 1.039 475 I HN 0.470 nan 8.210 nan 0.000 0.409 476 H N -0.202 118.791 119.070 -0.129 0.000 2.387 476 H HA -0.082 4.474 4.556 0.000 0.000 0.299 476 H C 2.458 177.727 175.328 -0.099 0.000 1.090 476 H CA 0.883 56.867 56.048 -0.108 0.000 1.332 476 H CB 0.044 29.752 29.762 -0.090 0.000 1.386 476 H HN 0.210 nan 8.280 nan 0.000 0.516 477 R N 0.147 120.646 120.500 -0.002 0.000 2.081 477 R HA -0.104 4.237 4.340 0.000 0.000 0.235 477 R C 2.316 178.559 176.300 -0.094 0.000 1.131 477 R CA 1.299 57.373 56.100 -0.044 0.000 0.960 477 R CB -0.247 30.023 30.300 -0.049 0.000 0.856 477 R HN 0.159 nan 8.270 nan 0.000 0.436 478 V N 1.624 121.422 119.914 -0.193 0.000 2.343 478 V HA -0.227 3.894 4.120 0.000 0.000 0.247 478 V C 2.355 178.400 176.094 -0.082 0.000 1.051 478 V CA 1.576 63.776 62.300 -0.167 0.000 1.036 478 V CB -0.440 31.233 31.823 -0.251 0.000 0.654 478 V HN 0.286 nan 8.190 nan 0.000 0.451 479 L N -0.133 121.058 121.223 -0.054 0.000 2.042 479 L HA -0.228 4.112 4.340 0.000 0.000 0.210 479 L C 2.394 179.263 176.870 -0.002 0.000 1.076 479 L CA 1.651 56.486 54.840 -0.008 0.000 0.749 479 L CB -0.764 41.315 42.059 0.034 0.000 0.893 479 L HN 0.349 nan 8.230 nan 0.000 0.432 480 D N 0.029 120.427 120.400 -0.003 0.000 2.144 480 D HA -0.166 4.474 4.640 0.000 0.000 0.199 480 D C 2.206 178.500 176.300 -0.009 0.000 0.984 480 D CA 1.089 55.087 54.000 -0.003 0.000 0.834 480 D CB -0.055 40.742 40.800 -0.005 0.000 0.955 480 D HN 0.262 nan 8.370 nan 0.000 0.465 481 K N 0.210 120.596 120.400 -0.023 0.000 2.097 481 K HA -0.035 4.285 4.320 0.000 0.000 0.205 481 K C 2.278 178.865 176.600 -0.022 0.000 1.050 481 K CA 0.504 56.775 56.287 -0.027 0.000 0.938 481 K CB -0.026 32.450 32.500 -0.040 0.000 0.718 481 K HN 0.237 nan 8.250 nan 0.000 0.442 482 I N 0.778 121.336 120.570 -0.021 0.000 2.315 482 I HA -0.223 3.947 4.170 0.000 0.000 0.248 482 I C 2.137 178.254 176.117 -0.001 0.000 1.117 482 I CA 1.080 62.371 61.300 -0.016 0.000 1.404 482 I CB -0.473 37.517 38.000 -0.017 0.000 1.071 482 I HN 0.124 nan 8.210 nan 0.000 0.419 483 T N 0.338 114.896 114.554 0.006 0.000 2.684 483 T HA -0.190 4.160 4.350 0.000 0.000 0.267 483 T C 1.504 176.221 174.700 0.029 0.000 1.036 483 T CA 1.684 63.796 62.100 0.020 0.000 1.148 483 T CB -0.339 68.542 68.868 0.022 0.000 0.863 483 T HN 0.313 nan 8.240 nan 0.000 0.436 484 D N 0.866 121.280 120.400 0.022 0.000 2.149 484 D HA -0.077 4.564 4.640 0.000 0.000 0.198 484 D C 2.294 178.623 176.300 0.047 0.000 0.990 484 D CA 1.230 55.249 54.000 0.032 0.000 0.839 484 D CB -0.638 40.168 40.800 0.010 0.000 0.948 484 D HN 0.338 nan 8.370 nan 0.000 0.460 485 T N 1.016 115.583 114.554 0.023 0.000 2.777 485 T HA -0.044 4.306 4.350 0.000 0.000 0.266 485 T C 2.247 176.989 174.700 0.070 0.000 1.040 485 T CA 0.425 62.544 62.100 0.033 0.000 1.141 485 T CB -0.230 68.634 68.868 -0.006 0.000 0.868 485 T HN 0.110 nan 8.240 nan 0.000 0.444 486 L N 0.512 121.759 121.223 0.040 0.000 2.012 486 L HA -0.094 4.247 4.340 0.000 0.000 0.210 486 L C 2.470 179.364 176.870 0.040 0.000 1.073 486 L CA 0.935 55.793 54.840 0.030 0.000 0.748 486 L CB -0.512 41.557 42.059 0.016 0.000 0.891 486 L HN 0.235 nan 8.230 nan 0.000 0.431 487 I N -0.604 119.999 120.570 0.054 0.000 2.226 487 I HA -0.315 3.855 4.170 0.000 0.000 0.245 487 I C 2.502 178.648 176.117 0.047 0.000 1.100 487 I CA 1.660 62.987 61.300 0.044 0.000 1.374 487 I CB -1.267 36.771 38.000 0.063 0.000 1.057 487 I HN 0.371 nan 8.210 nan 0.000 0.413 488 H N 1.190 120.256 119.070 -0.008 0.000 2.290 488 H HA -0.164 4.393 4.556 0.000 0.000 0.298 488 H C 2.291 177.611 175.328 -0.013 0.000 1.087 488 H CA 1.908 57.950 56.048 -0.010 0.000 1.291 488 H CB -0.232 29.525 29.762 -0.007 0.000 1.369 488 H HN 0.189 nan 8.280 nan 0.000 0.492 489 L N -0.563 120.684 121.223 0.040 0.000 2.042 489 L HA -0.241 4.099 4.340 0.000 0.000 0.210 489 L C 2.662 179.490 176.870 -0.070 0.000 1.076 489 L CA 1.742 56.572 54.840 -0.017 0.000 0.749 489 L CB -0.333 41.742 42.059 0.026 0.000 0.893 489 L HN 0.442 nan 8.230 nan 0.000 0.432 490 M N -1.239 118.329 119.600 -0.054 0.000 2.156 490 M HA -0.141 4.339 4.480 0.000 0.000 0.264 490 M C 2.531 178.779 176.300 -0.087 0.000 1.067 490 M CA 1.662 56.925 55.300 -0.061 0.000 1.131 490 M CB -0.473 32.097 32.600 -0.050 0.000 1.368 490 M HN 0.295 nan 8.290 nan 0.000 0.416 491 A N 0.485 123.240 122.820 -0.108 0.000 1.908 491 A HA -0.187 4.133 4.320 0.000 0.000 0.218 491 A C 2.262 179.760 177.584 -0.144 0.000 1.181 491 A CA 2.090 54.053 52.037 -0.122 0.000 0.627 491 A CB -0.709 18.217 19.000 -0.123 0.000 0.818 491 A HN 0.352 nan 8.150 nan 0.000 0.445 492 K N -0.855 119.417 120.400 -0.213 0.000 2.209 492 K HA 0.100 4.420 4.320 0.000 0.000 0.204 492 K C 2.068 178.605 176.600 -0.106 0.000 1.048 492 K CA 0.985 57.157 56.287 -0.191 0.000 0.940 492 K CB -0.828 31.517 32.500 -0.259 0.000 0.729 492 K HN 0.731 nan 8.250 nan 0.000 0.451 493 A N -0.626 122.142 122.820 -0.088 0.000 2.238 493 A HA 0.424 4.744 4.320 0.000 0.000 0.208 493 A C 1.585 179.139 177.584 -0.050 0.000 1.177 493 A CA 0.782 52.786 52.037 -0.055 0.000 0.804 493 A CB -0.563 18.411 19.000 -0.043 0.000 0.823 493 A HN 0.703 nan 8.150 nan 0.000 0.482 494 G N -0.998 107.767 108.800 -0.059 0.000 2.136 494 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 494 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 494 G C 0.051 174.922 174.900 -0.049 0.000 0.989 494 G CA 0.168 45.238 45.100 -0.050 0.000 0.682 494 G HN 0.436 nan 8.290 nan 0.000 0.522 495 L N 1.260 122.448 121.223 -0.058 0.000 2.416 495 L HA 0.312 4.652 4.340 0.000 0.000 0.272 495 L C 1.439 178.265 176.870 -0.073 0.000 1.161 495 L CA -0.246 54.557 54.840 -0.062 0.000 0.845 495 L CB 0.503 42.521 42.059 -0.068 0.000 1.119 495 L HN 0.130 nan 8.230 nan 0.000 0.464 496 T N 2.490 117.004 114.554 -0.067 0.000 2.908 496 T HA 0.003 4.353 4.350 0.000 0.000 0.325 496 T C 1.596 176.223 174.700 -0.122 0.000 1.092 496 T CA -0.139 61.918 62.100 -0.072 0.000 1.125 496 T CB 0.525 69.361 68.868 -0.052 0.000 1.016 496 T HN 0.447 nan 8.240 nan 0.000 0.550 497 L N 1.848 122.995 121.223 -0.127 0.000 2.013 497 L HA -0.214 4.126 4.340 0.000 0.000 0.212 497 L C 2.949 179.608 176.870 -0.351 0.000 1.073 497 L CA 1.713 56.412 54.840 -0.235 0.000 0.753 497 L CB -0.453 41.549 42.059 -0.095 0.000 0.890 497 L HN 0.784 nan 8.230 nan 0.000 0.432 498 Q N -0.258 119.466 119.800 -0.128 0.000 2.096 498 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 498 Q C 2.196 178.151 176.000 -0.075 0.000 0.982 498 Q CA 1.943 57.719 55.803 -0.045 0.000 0.850 498 Q CB -0.022 28.716 28.738 0.001 0.000 0.901 498 Q HN 0.541 nan 8.270 nan 0.000 0.422 499 Q N -0.420 119.326 119.800 -0.091 0.000 2.167 499 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 499 Q C 2.132 178.077 176.000 -0.092 0.000 0.970 499 Q CA 1.366 57.128 55.803 -0.068 0.000 0.855 499 Q CB 0.112 28.816 28.738 -0.057 0.000 0.911 499 Q HN 0.485 nan 8.270 nan 0.000 0.438 500 Q N -0.592 119.100 119.800 -0.180 0.000 2.020 500 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 500 Q C 1.958 177.876 176.000 -0.136 0.000 0.982 500 Q CA 1.239 56.926 55.803 -0.193 0.000 0.838 500 Q CB -0.027 28.536 28.738 -0.293 0.000 0.899 500 Q HN 0.548 nan 8.270 nan 0.000 0.423 501 H N 0.560 119.629 119.070 -0.001 0.000 2.357 501 H HA -0.074 4.482 4.556 0.000 0.000 0.301 501 H C 2.016 177.345 175.328 0.001 0.000 1.082 501 H CA 1.222 57.270 56.048 0.000 0.000 1.342 501 H CB -0.170 29.592 29.762 0.001 0.000 1.389 501 H HN 0.376 nan 8.280 nan 0.000 0.511 502 Q N 0.425 120.280 119.800 0.091 0.000 2.096 502 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 502 Q C 2.495 178.515 176.000 0.033 0.000 0.982 502 Q CA 1.180 57.014 55.803 0.052 0.000 0.850 502 Q CB 0.016 28.771 28.738 0.028 0.000 0.901 502 Q HN 0.329 nan 8.270 nan 0.000 0.422 503 R N 0.434 120.943 120.500 0.015 0.000 2.090 503 R HA -0.125 4.215 4.340 0.000 0.000 0.228 503 R C 2.269 178.579 176.300 0.016 0.000 1.110 503 R CA 0.648 56.752 56.100 0.007 0.000 0.973 503 R CB -0.189 30.105 30.300 -0.011 0.000 0.869 503 R HN 0.205 nan 8.270 nan 0.000 0.440 504 L N 0.952 122.193 121.223 0.030 0.000 2.013 504 L HA -0.168 4.172 4.340 0.000 0.000 0.212 504 L C 2.221 179.115 176.870 0.041 0.000 1.073 504 L CA 2.323 57.187 54.840 0.040 0.000 0.753 504 L CB -0.758 41.343 42.059 0.071 0.000 0.890 504 L HN 0.244 nan 8.230 nan 0.000 0.432 505 A N -1.196 121.653 122.820 0.047 0.000 1.877 505 A HA -0.275 4.046 4.320 0.000 0.000 0.216 505 A C 2.180 179.785 177.584 0.035 0.000 1.186 505 A CA 1.856 53.917 52.037 0.040 0.000 0.620 505 A CB -0.684 18.340 19.000 0.040 0.000 0.822 505 A HN 0.660 nan 8.150 nan 0.000 0.443 506 Q N -0.368 119.450 119.800 0.031 0.000 2.077 506 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 506 Q C 2.120 178.142 176.000 0.037 0.000 0.989 506 Q CA 1.797 57.618 55.803 0.030 0.000 0.853 506 Q CB -0.424 28.328 28.738 0.022 0.000 0.907 506 Q HN 0.693 nan 8.270 nan 0.000 0.418 507 L N 0.064 121.302 121.223 0.025 0.000 2.017 507 L HA -0.218 4.122 4.340 0.000 0.000 0.208 507 L C 2.303 179.203 176.870 0.049 0.000 1.073 507 L CA 1.056 55.909 54.840 0.021 0.000 0.745 507 L CB -0.426 41.630 42.059 -0.004 0.000 0.894 507 L HN 0.271 nan 8.230 nan 0.000 0.432 508 L N -0.705 120.545 121.223 0.046 0.000 2.156 508 L HA -0.180 4.160 4.340 0.000 0.000 0.208 508 L C 2.448 179.358 176.870 0.065 0.000 1.095 508 L CA 0.792 55.664 54.840 0.055 0.000 0.770 508 L CB -0.355 41.733 42.059 0.047 0.000 0.914 508 L HN 0.289 nan 8.230 nan 0.000 0.439 509 L N -0.299 120.960 121.223 0.060 0.000 2.191 509 L HA -0.204 4.137 4.340 0.000 0.000 0.212 509 L C 2.397 179.321 176.870 0.091 0.000 1.103 509 L CA 1.124 56.001 54.840 0.062 0.000 0.769 509 L CB -0.330 41.755 42.059 0.044 0.000 0.908 509 L HN 0.260 nan 8.230 nan 0.000 0.438 510 I N -0.338 120.303 120.570 0.118 0.000 2.454 510 I HA -0.290 3.880 4.170 0.000 0.000 0.254 510 I C 2.284 178.518 176.117 0.195 0.000 1.156 510 I CA 1.034 62.444 61.300 0.184 0.000 1.433 510 I CB -0.178 37.981 38.000 0.264 0.000 1.082 510 I HN 0.239 nan 8.210 nan 0.000 0.432 511 L N -0.372 120.939 121.223 0.146 0.000 2.191 511 L HA -0.184 4.156 4.340 0.000 0.000 0.212 511 L C 2.613 179.548 176.870 0.107 0.000 1.103 511 L CA 0.918 55.833 54.840 0.125 0.000 0.769 511 L CB -0.610 41.509 42.059 0.100 0.000 0.908 511 L HN 0.192 nan 8.230 nan 0.000 0.438 512 S N -1.483 114.280 115.700 0.105 0.000 2.368 512 S HA -0.227 4.244 4.470 0.000 0.000 0.225 512 S C 1.967 176.650 174.600 0.137 0.000 1.030 512 S CA 0.991 59.248 58.200 0.095 0.000 0.999 512 S CB -0.368 62.875 63.200 0.072 0.000 0.844 512 S HN 0.514 nan 8.310 nan 0.000 0.459 513 H N 0.394 119.498 119.070 0.057 0.000 2.389 513 H HA 0.045 4.601 4.556 0.000 0.000 0.299 513 H C 2.012 177.395 175.328 0.091 0.000 1.081 513 H CA 1.303 57.390 56.048 0.064 0.000 1.345 513 H CB -0.103 29.684 29.762 0.040 0.000 1.393 513 H HN 0.351 nan 8.280 nan 0.000 0.520 514 I N 0.371 120.973 120.570 0.053 0.000 2.315 514 I HA -0.225 3.945 4.170 0.000 0.000 0.248 514 I C 2.810 178.898 176.117 -0.047 0.000 1.117 514 I CA 0.774 62.061 61.300 -0.023 0.000 1.404 514 I CB -0.149 37.887 38.000 0.060 0.000 1.071 514 I HN 0.103 nan 8.210 nan 0.000 0.419 515 R N 0.528 121.030 120.500 0.004 0.000 2.080 515 R HA -0.261 4.079 4.340 0.000 0.000 0.236 515 R C 2.366 178.653 176.300 -0.023 0.000 1.137 515 R CA 1.974 58.071 56.100 -0.006 0.000 0.943 515 R CB -0.793 29.523 30.300 0.026 0.000 0.846 515 R HN 0.384 nan 8.270 nan 0.000 0.431 516 H N -0.514 118.502 119.070 -0.089 0.000 2.319 516 H HA -0.104 4.452 4.556 0.000 0.000 0.297 516 H C 1.903 177.151 175.328 -0.134 0.000 1.097 516 H CA 2.692 58.683 56.048 -0.094 0.000 1.285 516 H CB -0.094 29.625 29.762 -0.071 0.000 1.368 516 H HN 0.191 nan 8.280 nan 0.000 0.495 517 M N -1.056 118.448 119.600 -0.160 0.000 2.117 517 M HA -0.187 4.293 4.480 0.000 0.000 0.262 517 M C 2.670 178.869 176.300 -0.168 0.000 1.065 517 M CA 1.696 56.883 55.300 -0.189 0.000 1.114 517 M CB -0.240 32.223 32.600 -0.228 0.000 1.361 517 M HN 0.327 nan 8.290 nan 0.000 0.408 518 S N 0.637 116.236 115.700 -0.167 0.000 2.368 518 S HA -0.152 4.318 4.470 0.000 0.000 0.225 518 S C 1.412 175.906 174.600 -0.177 0.000 1.030 518 S CA 1.847 59.931 58.200 -0.194 0.000 0.999 518 S CB -0.479 62.593 63.200 -0.212 0.000 0.844 518 S HN 0.535 nan 8.310 nan 0.000 0.459 519 N N 0.505 119.106 118.700 -0.164 0.000 2.104 519 N HA -0.084 4.656 4.740 0.000 0.000 0.190 519 N C 1.818 177.244 175.510 -0.140 0.000 1.024 519 N CA 1.231 54.194 53.050 -0.145 0.000 0.853 519 N CB -0.049 38.346 38.487 -0.153 0.000 1.008 519 N HN 0.274 nan 8.380 nan 0.000 0.424 520 K N 0.642 120.924 120.400 -0.198 0.000 2.097 520 K HA -0.039 4.281 4.320 0.000 0.000 0.206 520 K C 2.158 178.738 176.600 -0.033 0.000 1.049 520 K CA 0.998 57.209 56.287 -0.127 0.000 0.933 520 K CB -0.833 31.577 32.500 -0.151 0.000 0.717 520 K HN 0.256 nan 8.250 nan 0.000 0.442 521 G N 1.650 110.416 108.800 -0.058 0.000 2.446 521 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 521 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 521 G C 1.544 176.459 174.900 0.025 0.000 1.168 521 G CA 0.780 45.862 45.100 -0.030 0.000 0.771 521 G HN 0.107 nan 8.290 nan 0.000 0.551 522 M N 0.527 120.119 119.600 -0.012 0.000 2.108 522 M HA -0.025 4.455 4.480 0.000 0.000 0.261 522 M C 2.282 178.664 176.300 0.137 0.000 1.066 522 M CA 1.041 56.377 55.300 0.060 0.000 1.107 522 M CB -1.238 31.377 32.600 0.023 0.000 1.356 522 M HN 0.371 nan 8.290 nan 0.000 0.406 523 E N -0.888 119.363 120.200 0.085 0.000 2.058 523 E HA -0.245 4.105 4.350 0.000 0.000 0.194 523 E C 2.159 178.829 176.600 0.118 0.000 0.997 523 E CA 1.113 57.557 56.400 0.074 0.000 0.801 523 E CB -0.220 29.484 29.700 0.007 0.000 0.746 523 E HN 0.481 nan 8.360 nan 0.000 0.450 524 H N 1.003 120.090 119.070 0.029 0.000 2.321 524 H HA -0.106 4.451 4.556 0.001 0.000 0.300 524 H C 2.236 177.607 175.328 0.071 0.000 1.087 524 H CA 1.382 57.449 56.048 0.033 0.000 1.319 524 H CB -0.278 29.491 29.762 0.012 0.000 1.379 524 H HN 0.133 nan 8.280 nan 0.000 0.501 525 L N -0.434 120.987 121.223 0.330 0.000 2.042 525 L HA -0.252 4.088 4.340 0.000 0.000 0.210 525 L C 2.637 179.642 176.870 0.225 0.000 1.076 525 L CA 1.578 56.575 54.840 0.262 0.000 0.749 525 L CB -0.717 41.474 42.059 0.221 0.000 0.893 525 L HN 0.249 nan 8.230 nan 0.000 0.432 526 Y N 1.057 121.408 120.300 0.084 0.000 2.145 526 Y HA -0.292 4.258 4.550 0.001 0.000 0.286 526 Y C 3.057 178.967 175.900 0.017 0.000 1.145 526 Y CA 1.164 59.294 58.100 0.050 0.000 1.148 526 Y CB -0.692 37.793 38.460 0.042 0.000 0.981 526 Y HN 0.312 nan 8.280 nan 0.000 0.507 527 S N 1.029 116.858 115.700 0.216 0.000 2.380 527 S HA -0.237 4.233 4.470 0.000 0.000 0.229 527 S C 1.287 175.916 174.600 0.048 0.000 1.043 527 S CA 1.343 59.577 58.200 0.057 0.000 1.038 527 S CB -1.104 62.045 63.200 -0.084 0.000 0.872 527 S HN 0.535 nan 8.310 nan 0.000 0.456 528 M N 0.000 119.624 119.600 0.040 0.000 2.572 528 M HA 0.000 4.480 4.480 0.000 0.000 0.227 528 M CA 0.000 55.323 55.300 0.039 0.000 0.988 528 M CB 0.000 32.627 32.600 0.045 0.000 1.302 528 M HN 0.000 nan 8.290 nan 0.000 0.411