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 2qgt_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHR 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 0.000 174.626 174.600 0.044 0.000 1.055 305 S CA 0.000 58.222 58.200 0.036 0.000 1.107 305 S CB 0.000 63.213 63.200 0.021 0.000 0.593 306 L N 0.082 121.328 121.223 0.039 0.000 2.093 306 L HA 0.397 4.644 4.340 -0.154 0.000 0.208 306 L C 2.252 179.142 176.870 0.033 0.000 1.085 306 L CA 2.050 56.907 54.840 0.028 0.000 0.755 306 L CB -1.303 40.767 42.059 0.019 0.000 0.904 306 L HN 0.309 nan 8.230 nan 0.000 0.435 307 A N -0.260 122.595 122.820 0.058 0.000 2.016 307 A HA 0.124 4.351 4.320 -0.154 0.000 0.217 307 A C 2.121 179.715 177.584 0.018 0.000 1.162 307 A CA 0.949 53.007 52.037 0.035 0.000 0.662 307 A CB -0.698 18.327 19.000 0.041 0.000 0.812 307 A HN 0.384 nan 8.150 nan 0.000 0.450 308 L N 0.460 121.708 121.223 0.042 0.000 2.376 308 L HA -0.059 4.189 4.340 -0.154 0.000 0.219 308 L C 2.564 179.440 176.870 0.011 0.000 1.133 308 L CA 1.783 56.638 54.840 0.024 0.000 0.816 308 L CB -0.221 41.868 42.059 0.051 0.000 0.933 308 L HN 0.529 nan 8.230 nan 0.000 0.449 309 S N -1.885 113.821 115.700 0.010 0.000 2.524 309 S HA 0.130 4.507 4.470 -0.154 0.000 0.216 309 S C 0.758 175.352 174.600 -0.010 0.000 0.987 309 S CA -0.352 57.849 58.200 0.001 0.000 0.909 309 S CB -0.172 63.031 63.200 0.005 0.000 0.781 309 S HN 0.033 nan 8.310 nan 0.000 0.521 310 L N 4.096 125.311 121.223 -0.014 0.000 2.485 310 L HA 0.262 4.509 4.340 -0.154 0.000 0.275 310 L C 1.226 178.071 176.870 -0.042 0.000 1.207 310 L CA 0.469 55.293 54.840 -0.025 0.000 0.855 310 L CB 0.273 42.316 42.059 -0.026 0.000 1.114 310 L HN 0.451 nan 8.230 nan 0.000 0.485 311 T N -0.183 114.337 114.554 -0.055 0.000 2.788 311 T HA 0.455 4.712 4.350 -0.154 0.000 0.287 311 T C 1.329 175.948 174.700 -0.135 0.000 1.007 311 T CA -0.211 61.834 62.100 -0.092 0.000 1.005 311 T CB 0.743 69.555 68.868 -0.093 0.000 1.012 311 T HN 0.612 nan 8.240 nan 0.000 0.530 312 A N 0.723 123.396 122.820 -0.244 0.000 1.883 312 A HA -0.125 4.102 4.320 -0.154 0.000 0.217 312 A C 2.093 179.540 177.584 -0.228 0.000 1.186 312 A CA 1.878 53.721 52.037 -0.324 0.000 0.624 312 A CB -1.125 17.425 19.000 -0.750 0.000 0.822 312 A HN 0.913 nan 8.150 nan 0.000 0.444 313 D N -0.754 119.507 120.400 -0.232 0.000 2.178 313 D HA -0.111 4.437 4.640 -0.154 0.000 0.202 313 D C 2.197 178.481 176.300 -0.026 0.000 0.974 313 D CA 1.224 55.193 54.000 -0.051 0.000 0.841 313 D CB -0.270 40.530 40.800 0.001 0.000 0.953 313 D HN 0.640 nan 8.370 nan 0.000 0.478 314 Q N -0.485 119.288 119.800 -0.045 0.000 2.172 314 Q HA -0.074 4.174 4.340 -0.154 0.000 0.200 314 Q C 2.012 177.998 176.000 -0.024 0.000 0.964 314 Q CA 0.634 56.421 55.803 -0.026 0.000 0.855 314 Q CB -0.005 28.716 28.738 -0.027 0.000 0.918 314 Q HN 0.174 nan 8.270 nan 0.000 0.444 315 M N 0.238 119.815 119.600 -0.038 0.000 2.067 315 M HA -0.144 4.244 4.480 -0.154 0.000 0.260 315 M C 1.942 178.232 176.300 -0.016 0.000 1.069 315 M CA 1.522 56.803 55.300 -0.032 0.000 1.117 315 M CB -0.326 32.250 32.600 -0.041 0.000 1.334 315 M HN -0.018 nan 8.290 nan 0.000 0.407 316 V N -0.548 119.364 119.914 -0.005 0.000 2.287 316 V HA -0.290 3.738 4.120 -0.154 0.000 0.248 316 V C 2.528 178.633 176.094 0.018 0.000 1.053 316 V CA 2.136 64.444 62.300 0.014 0.000 1.027 316 V CB -1.271 30.576 31.823 0.040 0.000 0.646 316 V HN 0.634 nan 8.190 nan 0.000 0.447 317 S N -0.579 115.131 115.700 0.016 0.000 2.353 317 S HA -0.243 4.134 4.470 -0.154 0.000 0.222 317 S C 2.167 176.779 174.600 0.020 0.000 1.035 317 S CA 1.751 59.964 58.200 0.021 0.000 1.025 317 S CB -0.424 62.785 63.200 0.015 0.000 0.902 317 S HN 0.661 nan 8.310 nan 0.000 0.440 318 A N 1.008 123.832 122.820 0.008 0.000 1.902 318 A HA 0.021 4.248 4.320 -0.154 0.000 0.217 318 A C 2.157 179.747 177.584 0.009 0.000 1.181 318 A CA 1.262 53.300 52.037 0.003 0.000 0.623 318 A CB -0.693 18.297 19.000 -0.015 0.000 0.818 318 A HN 0.537 nan 8.150 nan 0.000 0.443 319 L N -0.653 120.576 121.223 0.010 0.000 2.027 319 L HA -0.166 4.082 4.340 -0.154 0.000 0.206 319 L C 2.589 179.509 176.870 0.083 0.000 1.074 319 L CA 1.018 55.882 54.840 0.038 0.000 0.745 319 L CB -0.611 41.459 42.059 0.018 0.000 0.898 319 L HN 0.372 nan 8.230 nan 0.000 0.433 320 L N -0.267 120.992 121.223 0.060 0.000 2.042 320 L HA -0.261 3.986 4.340 -0.154 0.000 0.210 320 L C 2.133 179.054 176.870 0.086 0.000 1.076 320 L CA 1.280 56.163 54.840 0.072 0.000 0.749 320 L CB -0.633 41.460 42.059 0.057 0.000 0.893 320 L HN 0.323 nan 8.230 nan 0.000 0.432 321 D N -0.090 120.353 120.400 0.071 0.000 2.269 321 D HA -0.062 4.485 4.640 -0.154 0.000 0.208 321 D C 2.031 178.388 176.300 0.095 0.000 0.963 321 D CA 1.143 55.186 54.000 0.072 0.000 0.864 321 D CB 0.098 40.928 40.800 0.051 0.000 0.936 321 D HN 0.286 nan 8.370 nan 0.000 0.505 322 A N 0.606 123.495 122.820 0.114 0.000 2.208 322 A HA -0.050 4.178 4.320 -0.154 0.000 0.209 322 A C 0.981 178.760 177.584 0.325 0.000 1.161 322 A CA 0.161 52.298 52.037 0.167 0.000 0.782 322 A CB -0.034 19.007 19.000 0.069 0.000 0.816 322 A HN -0.079 nan 8.150 nan 0.000 0.477 323 E N 1.690 122.040 120.200 0.250 0.000 2.502 323 E HA 0.102 4.360 4.350 -0.154 0.000 0.261 323 E C -2.108 174.582 176.600 0.150 0.000 0.974 323 E CA -1.210 55.308 56.400 0.196 0.000 0.936 323 E CB 0.350 30.129 29.700 0.132 0.000 0.926 323 E HN 0.362 nan 8.360 nan 0.000 0.459 324 P HA 0.220 nan 4.420 nan 0.000 0.274 324 P C -2.403 174.892 177.300 -0.008 0.000 1.246 324 P CA -1.149 61.983 63.100 0.054 0.000 0.795 324 P CB -0.257 31.449 31.700 0.010 0.000 1.006 325 P HA 0.319 nan 4.420 nan 0.000 0.276 325 P C -0.439 176.792 177.300 -0.114 0.000 1.244 325 P CA -0.279 62.757 63.100 -0.107 0.000 0.801 325 P CB 0.527 32.112 31.700 -0.192 0.000 1.006 326 I N 1.717 122.248 120.570 -0.065 0.000 2.337 326 I HA 0.137 4.214 4.170 -0.154 0.000 0.291 326 I C 0.680 176.741 176.117 -0.093 0.000 1.046 326 I CA -0.097 61.154 61.300 -0.083 0.000 1.324 326 I CB 0.075 38.018 38.000 -0.095 0.000 1.409 326 I HN 0.101 nan 8.210 nan 0.000 0.494 327 L N 6.256 127.431 121.223 -0.080 0.000 2.421 327 L HA 0.393 4.641 4.340 -0.154 0.000 0.263 327 L C -0.490 176.359 176.870 -0.035 0.000 1.122 327 L CA -0.722 54.117 54.840 -0.000 0.000 0.804 327 L CB 0.554 42.635 42.059 0.037 0.000 1.150 327 L HN 0.376 nan 8.230 nan 0.000 0.457 328 Y N -0.005 120.319 120.300 0.040 0.000 2.403 328 Y HA 0.206 4.664 4.550 -0.153 0.000 0.323 328 Y C 0.734 176.681 175.900 0.078 0.000 1.226 328 Y CA 0.172 58.307 58.100 0.057 0.000 1.235 328 Y CB 1.823 40.313 38.460 0.051 0.000 1.248 328 Y HN 0.492 nan 8.280 nan 0.000 0.489 329 S N 0.633 116.489 115.700 0.259 0.000 2.610 329 S HA 0.159 4.536 4.470 -0.154 0.000 0.273 329 S C -0.112 174.627 174.600 0.231 0.000 1.274 329 S CA -0.914 57.417 58.200 0.218 0.000 1.023 329 S CB 0.417 63.751 63.200 0.222 0.000 0.962 329 S HN 0.593 nan 8.310 nan 0.000 0.523 330 E N 2.569 122.879 120.200 0.182 0.000 2.424 330 E HA 0.129 4.387 4.350 -0.154 0.000 0.237 330 E C -0.717 175.991 176.600 0.180 0.000 1.381 330 E CA -0.116 56.371 56.400 0.145 0.000 1.587 330 E CB -0.822 28.939 29.700 0.103 0.000 1.398 330 E HN 0.551 nan 8.360 nan 0.000 0.439 331 Y N 2.259 122.609 120.300 0.083 0.000 2.328 331 Y HA 0.245 4.705 4.550 -0.150 0.000 0.337 331 Y C -0.652 175.273 175.900 0.041 0.000 1.008 331 Y CA -1.512 56.635 58.100 0.077 0.000 1.129 331 Y CB 0.964 39.501 38.460 0.128 0.000 1.185 331 Y HN 0.100 nan 8.280 nan 0.000 0.476 332 D N 7.734 127.825 120.400 -0.515 0.000 2.274 332 D HA 0.161 4.709 4.640 -0.154 0.000 0.239 332 D C -2.492 173.209 176.300 -0.998 0.000 1.104 332 D CA -2.432 51.212 54.000 -0.593 0.000 0.840 332 D CB 1.947 42.586 40.800 -0.267 0.000 1.100 332 D HN 0.429 nan 8.370 nan 0.000 0.477 333 P HA -0.019 nan 4.420 nan 0.000 0.253 333 P C 0.896 178.034 177.300 -0.270 0.000 1.281 333 P CA 0.365 63.101 63.100 -0.607 0.000 0.792 333 P CB -0.020 31.518 31.700 -0.271 0.000 1.193 334 T N -4.137 110.265 114.554 -0.253 0.000 3.040 334 T HA 0.195 4.452 4.350 -0.154 0.000 0.250 334 T C 0.882 175.501 174.700 -0.134 0.000 1.058 334 T CA -0.249 61.762 62.100 -0.149 0.000 0.988 334 T CB 0.001 68.799 68.868 -0.118 0.000 0.993 334 T HN -0.080 nan 8.240 nan 0.000 0.519 335 R N 2.738 123.136 120.500 -0.171 0.000 2.338 335 R HA 0.459 4.707 4.340 -0.154 0.000 0.317 335 R C -2.623 173.575 176.300 -0.170 0.000 0.968 335 R CA -2.019 54.005 56.100 -0.127 0.000 0.849 335 R CB 1.074 31.315 30.300 -0.097 0.000 1.128 335 R HN 0.313 nan 8.270 nan 0.000 0.448 336 P HA 0.084 nan 4.420 nan 0.000 0.271 336 P C -0.494 176.700 177.300 -0.177 0.000 1.233 336 P CA -0.015 62.978 63.100 -0.178 0.000 0.789 336 P CB 0.441 32.107 31.700 -0.056 0.000 0.951 337 F N -0.010 119.970 119.950 0.051 0.000 2.371 337 F HA 0.328 4.766 4.527 -0.147 0.000 0.329 337 F C 1.504 177.305 175.800 0.001 0.000 1.107 337 F CA 0.041 58.051 58.000 0.016 0.000 1.137 337 F CB 1.090 40.072 39.000 -0.030 0.000 1.214 337 F HN 0.303 nan 8.300 nan 0.000 0.536 338 S N 0.151 115.981 115.700 0.216 0.000 2.671 338 S HA 0.276 4.654 4.470 -0.154 0.000 0.299 338 S C 0.620 175.258 174.600 0.063 0.000 1.116 338 S CA -0.804 57.459 58.200 0.106 0.000 0.912 338 S CB 1.664 64.904 63.200 0.067 0.000 1.130 338 S HN 0.785 nan 8.310 nan 0.000 0.501 339 E N 0.513 120.724 120.200 0.017 0.000 2.097 339 E HA -0.205 4.053 4.350 -0.154 0.000 0.196 339 E C 1.970 178.562 176.600 -0.013 0.000 1.000 339 E CA 1.554 57.944 56.400 -0.018 0.000 0.804 339 E CB -0.477 29.209 29.700 -0.022 0.000 0.740 339 E HN 0.761 nan 8.360 nan 0.000 0.454 340 A N 0.797 123.620 122.820 0.005 0.000 1.872 340 A HA -0.168 4.060 4.320 -0.154 0.000 0.214 340 A C 2.357 179.954 177.584 0.022 0.000 1.187 340 A CA 1.971 54.012 52.037 0.007 0.000 0.614 340 A CB -0.772 18.234 19.000 0.010 0.000 0.826 340 A HN 0.454 nan 8.150 nan 0.000 0.442 341 S N -0.491 115.242 115.700 0.056 0.000 2.368 341 S HA -0.209 4.169 4.470 -0.154 0.000 0.225 341 S C 2.135 176.787 174.600 0.087 0.000 1.030 341 S CA 1.741 59.998 58.200 0.095 0.000 0.999 341 S CB -0.585 62.704 63.200 0.149 0.000 0.844 341 S HN 0.522 nan 8.310 nan 0.000 0.459 342 M N 0.185 119.810 119.600 0.043 0.000 2.132 342 M HA -0.008 4.380 4.480 -0.154 0.000 0.263 342 M C 2.111 178.331 176.300 -0.133 0.000 1.065 342 M CA 1.515 56.740 55.300 -0.125 0.000 1.122 342 M CB -0.220 32.188 32.600 -0.321 0.000 1.365 342 M HN 0.260 nan 8.290 nan 0.000 0.411 343 M N -0.078 119.475 119.600 -0.078 0.000 2.213 343 M HA -0.075 4.312 4.480 -0.154 0.000 0.263 343 M C 2.221 178.503 176.300 -0.030 0.000 1.062 343 M CA 1.631 56.901 55.300 -0.050 0.000 1.105 343 M CB -1.866 30.722 32.600 -0.020 0.000 1.385 343 M HN 0.470 nan 8.290 nan 0.000 0.417 344 G N 0.005 108.799 108.800 -0.010 0.000 2.402 344 G HA2 -0.144 3.724 3.960 -0.154 0.000 0.216 344 G HA3 -0.144 3.724 3.960 -0.154 0.000 0.216 344 G C 1.667 176.574 174.900 0.012 0.000 1.162 344 G CA 0.400 45.507 45.100 0.012 0.000 0.777 344 G HN 0.412 nan 8.290 nan 0.000 0.539 345 L N -0.090 121.134 121.223 0.001 0.000 2.027 345 L HA 0.008 4.256 4.340 -0.154 0.000 0.206 345 L C 2.927 179.761 176.870 -0.061 0.000 1.074 345 L CA 0.583 55.422 54.840 -0.002 0.000 0.745 345 L CB -0.471 41.585 42.059 -0.005 0.000 0.898 345 L HN 0.169 nan 8.230 nan 0.000 0.433 346 L N -0.397 120.737 121.223 -0.147 0.000 2.017 346 L HA -0.182 4.066 4.340 -0.154 0.000 0.208 346 L C 2.895 179.743 176.870 -0.037 0.000 1.073 346 L CA 2.008 56.726 54.840 -0.202 0.000 0.745 346 L CB -1.084 40.791 42.059 -0.306 0.000 0.894 346 L HN 0.468 nan 8.230 nan 0.000 0.432 347 T N -3.377 111.177 114.554 0.001 0.000 2.904 347 T HA -0.177 4.081 4.350 -0.154 0.000 0.267 347 T C 1.757 176.488 174.700 0.053 0.000 1.059 347 T CA 1.213 63.345 62.100 0.053 0.000 1.137 347 T CB -0.492 68.407 68.868 0.052 0.000 0.879 347 T HN 0.288 nan 8.240 nan 0.000 0.467 348 N N 1.166 119.890 118.700 0.040 0.000 2.084 348 N HA -0.109 4.539 4.740 -0.154 0.000 0.190 348 N C 2.004 177.554 175.510 0.066 0.000 1.030 348 N CA 1.504 54.584 53.050 0.050 0.000 0.849 348 N CB -0.380 38.138 38.487 0.051 0.000 1.012 348 N HN 0.376 nan 8.380 nan 0.000 0.423 349 L N 1.591 122.854 121.223 0.067 0.000 1.989 349 L HA -0.073 4.175 4.340 -0.154 0.000 0.211 349 L C 2.437 179.371 176.870 0.107 0.000 1.071 349 L CA 2.228 57.120 54.840 0.088 0.000 0.749 349 L CB -1.201 40.906 42.059 0.079 0.000 0.890 349 L HN 0.213 nan 8.230 nan 0.000 0.431 350 A N -0.794 122.095 122.820 0.115 0.000 1.940 350 A HA -0.307 3.920 4.320 -0.154 0.000 0.219 350 A C 2.079 179.737 177.584 0.123 0.000 1.176 350 A CA 1.975 54.104 52.037 0.153 0.000 0.631 350 A CB -1.144 17.980 19.000 0.207 0.000 0.814 350 A HN 0.676 nan 8.150 nan 0.000 0.446 351 D N -1.015 119.433 120.400 0.081 0.000 2.117 351 D HA -0.159 4.388 4.640 -0.154 0.000 0.197 351 D C 2.158 178.491 176.300 0.055 0.000 0.987 351 D CA 1.377 55.400 54.000 0.038 0.000 0.829 351 D CB -0.080 40.733 40.800 0.022 0.000 0.961 351 D HN 0.422 nan 8.370 nan 0.000 0.460 352 R N 0.044 120.596 120.500 0.086 0.000 2.092 352 R HA -0.065 4.182 4.340 -0.154 0.000 0.231 352 R C 2.361 178.777 176.300 0.193 0.000 1.119 352 R CA 1.263 57.436 56.100 0.123 0.000 0.970 352 R CB -0.159 30.227 30.300 0.142 0.000 0.864 352 R HN 0.394 nan 8.270 nan 0.000 0.440 353 E N 0.664 120.969 120.200 0.176 0.000 2.110 353 E HA -0.177 4.081 4.350 -0.154 0.000 0.193 353 E C 2.034 178.738 176.600 0.173 0.000 0.988 353 E CA 0.863 57.377 56.400 0.189 0.000 0.804 353 E CB -0.070 29.713 29.700 0.138 0.000 0.745 353 E HN 0.284 nan 8.360 nan 0.000 0.458 354 L N 0.506 121.804 121.223 0.125 0.000 2.079 354 L HA -0.215 4.032 4.340 -0.154 0.000 0.210 354 L C 2.421 179.332 176.870 0.069 0.000 1.081 354 L CA 0.794 55.688 54.840 0.090 0.000 0.752 354 L CB -0.302 41.760 42.059 0.004 0.000 0.896 354 L HN 0.061 nan 8.230 nan 0.000 0.433 355 V N -1.007 118.924 119.914 0.028 0.000 2.343 355 V HA -0.310 3.718 4.120 -0.154 0.000 0.247 355 V C 2.436 178.493 176.094 -0.063 0.000 1.051 355 V CA 1.680 63.949 62.300 -0.052 0.000 1.036 355 V CB -0.802 30.940 31.823 -0.135 0.000 0.654 355 V HN 0.483 nan 8.190 nan 0.000 0.451 356 H N -1.023 118.094 119.070 0.078 0.000 2.423 356 H HA -0.073 4.389 4.556 -0.156 0.000 0.297 356 H C 2.235 177.644 175.328 0.136 0.000 1.075 356 H CA 1.810 57.916 56.048 0.096 0.000 1.342 356 H CB -0.119 29.691 29.762 0.080 0.000 1.395 356 H HN 0.385 nan 8.280 nan 0.000 0.530 357 M N 0.533 120.272 119.600 0.233 0.000 2.117 357 M HA -0.163 4.225 4.480 -0.154 0.000 0.262 357 M C 1.792 178.273 176.300 0.301 0.000 1.065 357 M CA 1.380 56.830 55.300 0.249 0.000 1.114 357 M CB -0.035 32.669 32.600 0.175 0.000 1.361 357 M HN 0.051 nan 8.290 nan 0.000 0.408 358 I N 1.571 122.249 120.570 0.180 0.000 2.208 358 I HA -0.321 3.756 4.170 -0.154 0.000 0.245 358 I C 1.997 178.182 176.117 0.113 0.000 1.097 358 I CA 1.427 62.805 61.300 0.130 0.000 1.363 358 I CB -1.080 36.974 38.000 0.089 0.000 1.051 358 I HN 0.366 nan 8.210 nan 0.000 0.413 359 N N -0.769 118.008 118.700 0.129 0.000 2.166 359 N HA -0.243 4.404 4.740 -0.154 0.000 0.186 359 N C 1.623 177.208 175.510 0.126 0.000 1.019 359 N CA 1.157 54.276 53.050 0.116 0.000 0.856 359 N CB -0.678 37.885 38.487 0.127 0.000 0.993 359 N HN 0.569 nan 8.380 nan 0.000 0.426 360 W N 2.096 123.397 121.300 0.002 0.000 2.354 360 W HA -0.095 4.473 4.660 -0.154 0.000 0.315 360 W C 2.304 178.749 176.519 -0.123 0.000 1.206 360 W CA 2.349 59.673 57.345 -0.036 0.000 1.290 360 W CB -0.550 28.894 29.460 -0.026 0.000 1.152 360 W HN 0.058 nan 8.180 nan 0.000 0.489 361 A N 0.912 123.506 122.820 -0.376 0.000 1.908 361 A HA -0.221 4.006 4.320 -0.154 0.000 0.218 361 A C 1.984 179.066 177.584 -0.836 0.000 1.181 361 A CA 1.958 53.349 52.037 -1.077 0.000 0.627 361 A CB -0.817 17.632 19.000 -0.917 0.000 0.818 361 A HN 0.382 nan 8.150 nan 0.000 0.445 362 K N -0.754 119.488 120.400 -0.263 0.000 2.360 362 K HA -0.066 4.161 4.320 -0.154 0.000 0.201 362 K C 1.707 178.284 176.600 -0.038 0.000 1.046 362 K CA 0.991 57.308 56.287 0.049 0.000 0.945 362 K CB -0.081 32.479 32.500 0.101 0.000 0.750 362 K HN 0.416 nan 8.250 nan 0.000 0.464 363 R N 0.376 120.761 120.500 -0.192 0.000 2.312 363 R HA 0.101 4.348 4.340 -0.154 0.000 0.205 363 R C 0.083 176.225 176.300 -0.264 0.000 0.904 363 R CA -0.145 55.854 56.100 -0.168 0.000 1.052 363 R CB 0.622 30.852 30.300 -0.118 0.000 1.014 363 R HN -0.133 nan 8.270 nan 0.000 0.503 364 V N 4.188 123.817 119.914 -0.475 0.000 2.450 364 V HA 0.055 4.083 4.120 -0.154 0.000 0.281 364 V C -2.067 173.930 176.094 -0.162 0.000 1.019 364 V CA -1.311 60.727 62.300 -0.436 0.000 1.062 364 V CB 0.577 31.958 31.823 -0.736 0.000 0.979 364 V HN 0.002 nan 8.190 nan 0.000 0.477 365 P HA 0.102 nan 4.420 nan 0.000 0.261 365 P C 1.056 178.358 177.300 0.003 0.000 1.173 365 P CA 1.658 64.737 63.100 -0.035 0.000 0.760 365 P CB 0.408 32.083 31.700 -0.043 0.000 0.783 366 G N 2.479 111.317 108.800 0.064 0.000 2.253 366 G HA2 -0.387 3.480 3.960 -0.154 0.000 0.251 366 G HA3 -0.387 3.480 3.960 -0.154 0.000 0.251 366 G C 0.890 175.890 174.900 0.166 0.000 0.998 366 G CA 0.272 45.455 45.100 0.138 0.000 0.621 366 G HN 0.507 nan 8.290 nan 0.000 0.524 367 F N 2.155 122.084 119.950 -0.035 0.000 2.186 367 F HA 0.046 4.480 4.527 -0.156 0.000 0.299 367 F C 2.692 178.485 175.800 -0.011 0.000 1.090 367 F CA 2.615 60.591 58.000 -0.041 0.000 1.307 367 F CB -0.107 38.817 39.000 -0.126 0.000 1.019 367 F HN 0.422 nan 8.300 nan 0.000 0.489 368 V N -2.607 117.355 119.914 0.080 0.000 2.970 368 V HA -0.145 3.883 4.120 -0.154 0.000 0.260 368 V C 1.522 177.578 176.094 -0.063 0.000 1.100 368 V CA 1.781 64.078 62.300 -0.005 0.000 1.122 368 V CB -0.903 30.946 31.823 0.043 0.000 0.721 368 V HN 0.179 nan 8.190 nan 0.000 0.483 369 D N 0.944 121.319 120.400 -0.041 0.000 2.269 369 D HA 0.124 4.672 4.640 -0.154 0.000 0.208 369 D C 0.978 177.201 176.300 -0.128 0.000 0.963 369 D CA 0.574 54.526 54.000 -0.080 0.000 0.864 369 D CB -0.082 40.676 40.800 -0.070 0.000 0.936 369 D HN 0.445 nan 8.370 nan 0.000 0.505 370 L N 1.217 122.343 121.223 -0.162 0.000 2.436 370 L HA 0.145 4.393 4.340 -0.154 0.000 0.265 370 L C 1.204 177.955 176.870 -0.199 0.000 1.168 370 L CA -0.555 54.166 54.840 -0.198 0.000 0.815 370 L CB 0.567 42.464 42.059 -0.270 0.000 1.109 370 L HN -0.039 nan 8.230 nan 0.000 0.462 371 T N -1.010 113.449 114.554 -0.159 0.000 2.900 371 T HA 0.049 4.307 4.350 -0.154 0.000 0.307 371 T C 1.010 175.661 174.700 -0.082 0.000 1.065 371 T CA -0.639 61.399 62.100 -0.104 0.000 1.105 371 T CB 0.880 69.701 68.868 -0.079 0.000 0.979 371 T HN 0.497 nan 8.240 nan 0.000 0.544 372 L N 1.139 122.337 121.223 -0.041 0.000 2.043 372 L HA -0.175 4.072 4.340 -0.154 0.000 0.212 372 L C 2.586 179.476 176.870 0.034 0.000 1.075 372 L CA 2.205 57.037 54.840 -0.013 0.000 0.752 372 L CB -1.277 40.788 42.059 0.010 0.000 0.891 372 L HN 0.997 nan 8.230 nan 0.000 0.432 373 H N -0.750 118.308 119.070 -0.020 0.000 2.352 373 H HA -0.172 4.293 4.556 -0.151 0.000 0.299 373 H C 1.611 176.988 175.328 0.080 0.000 1.097 373 H CA 2.150 58.210 56.048 0.022 0.000 1.311 373 H CB 0.006 29.766 29.762 -0.003 0.000 1.377 373 H HN 0.419 nan 8.280 nan 0.000 0.504 374 D N 0.413 120.936 120.400 0.204 0.000 2.149 374 D HA -0.097 4.450 4.640 -0.154 0.000 0.201 374 D C 2.502 178.918 176.300 0.194 0.000 0.972 374 D CA 0.683 54.842 54.000 0.264 0.000 0.835 374 D CB -0.214 40.583 40.800 -0.005 0.000 0.966 374 D HN 0.528 nan 8.370 nan 0.000 0.476 375 Q N 0.189 119.965 119.800 -0.040 0.000 2.061 375 Q HA -0.117 4.130 4.340 -0.154 0.000 0.204 375 Q C 2.335 178.434 176.000 0.165 0.000 0.984 375 Q CA 0.991 56.722 55.803 -0.120 0.000 0.846 375 Q CB -0.075 28.491 28.738 -0.287 0.000 0.902 375 Q HN 0.140 nan 8.270 nan 0.000 0.421 376 V N 0.350 120.316 119.914 0.087 0.000 2.255 376 V HA -0.318 3.709 4.120 -0.154 0.000 0.247 376 V C 2.199 178.335 176.094 0.070 0.000 1.051 376 V CA 2.396 64.734 62.300 0.064 0.000 1.018 376 V CB -0.711 31.099 31.823 -0.022 0.000 0.641 376 V HN 0.473 nan 8.190 nan 0.000 0.445 377 H N -0.112 118.932 119.070 -0.044 0.000 2.319 377 H HA -0.162 4.305 4.556 -0.149 0.000 0.299 377 H C 2.016 177.367 175.328 0.038 0.000 1.092 377 H CA 2.148 58.180 56.048 -0.026 0.000 1.302 377 H CB -0.282 29.485 29.762 0.009 0.000 1.373 377 H HN 0.346 nan 8.280 nan 0.000 0.497 378 L N -0.438 120.785 121.223 0.001 0.000 2.056 378 L HA -0.141 4.106 4.340 -0.154 0.000 0.207 378 L C 2.601 179.508 176.870 0.062 0.000 1.078 378 L CA 1.004 55.834 54.840 -0.016 0.000 0.749 378 L CB -0.361 41.844 42.059 0.243 0.000 0.901 378 L HN 0.317 nan 8.230 nan 0.000 0.433 379 L N -0.588 120.740 121.223 0.175 0.000 2.056 379 L HA -0.189 4.058 4.340 -0.154 0.000 0.207 379 L C 2.530 179.546 176.870 0.242 0.000 1.078 379 L CA 1.199 56.165 54.840 0.210 0.000 0.749 379 L CB -0.406 41.785 42.059 0.220 0.000 0.901 379 L HN 0.258 nan 8.230 nan 0.000 0.433 380 E N -0.872 119.417 120.200 0.149 0.000 2.085 380 E HA -0.306 3.952 4.350 -0.154 0.000 0.194 380 E C 2.302 179.062 176.600 0.268 0.000 0.994 380 E CA 1.684 58.202 56.400 0.198 0.000 0.801 380 E CB -0.240 29.477 29.700 0.028 0.000 0.743 380 E HN 0.553 nan 8.360 nan 0.000 0.453 381 C N 0.005 119.298 119.300 -0.011 0.000 2.466 381 C HA 0.073 4.440 4.460 -0.154 0.000 0.278 381 C C 2.586 177.646 174.990 0.116 0.000 1.288 381 C CA 1.171 60.162 59.018 -0.045 0.000 1.722 381 C CB -0.619 26.951 27.740 -0.283 0.000 2.017 381 C HN 0.445 nan 8.230 nan 0.000 0.488 382 A N 0.423 123.301 122.820 0.096 0.000 2.303 382 A HA 0.162 4.389 4.320 -0.154 0.000 0.217 382 A C 1.924 179.537 177.584 0.049 0.000 1.205 382 A CA 0.470 52.533 52.037 0.043 0.000 0.875 382 A CB -0.826 18.205 19.000 0.051 0.000 0.910 382 A HN 0.914 nan 8.150 nan 0.000 0.501 383 W N -0.282 121.058 121.300 0.067 0.000 2.318 383 W HA -0.239 4.379 4.660 -0.069 0.000 0.313 383 W C 1.151 177.681 176.519 0.018 0.000 1.221 383 W CA 1.463 58.839 57.345 0.051 0.000 1.266 383 W CB -1.119 28.383 29.460 0.070 0.000 1.150 383 W HN 0.298 nan 8.180 nan 0.000 0.496 384 L N 1.773 122.398 121.223 -0.997 0.000 2.179 384 L HA -0.026 4.222 4.340 -0.154 0.000 0.208 384 L C 2.593 179.227 176.870 -0.394 0.000 1.096 384 L CA 1.856 56.157 54.840 -0.898 0.000 0.779 384 L CB -0.838 40.434 42.059 -1.311 0.000 0.922 384 L HN -0.025 nan 8.230 nan 0.000 0.443 385 E N -0.359 119.659 120.200 -0.303 0.000 2.077 385 E HA -0.238 4.020 4.350 -0.154 0.000 0.193 385 E C 2.218 178.760 176.600 -0.096 0.000 0.989 385 E CA 1.729 58.038 56.400 -0.153 0.000 0.800 385 E CB -0.179 29.460 29.700 -0.101 0.000 0.746 385 E HN 0.552 nan 8.360 nan 0.000 0.452 386 I N 0.882 121.402 120.570 -0.082 0.000 2.252 386 I HA -0.259 3.818 4.170 -0.154 0.000 0.245 386 I C 2.315 178.385 176.117 -0.079 0.000 1.102 386 I CA 0.818 62.063 61.300 -0.091 0.000 1.385 386 I CB -0.125 37.826 38.000 -0.082 0.000 1.064 386 I HN 0.095 nan 8.210 nan 0.000 0.414 387 L N -0.344 120.858 121.223 -0.035 0.000 2.083 387 L HA -0.227 4.020 4.340 -0.154 0.000 0.209 387 L C 2.600 179.452 176.870 -0.030 0.000 1.083 387 L CA 1.457 56.298 54.840 0.001 0.000 0.752 387 L CB -0.380 41.720 42.059 0.069 0.000 0.899 387 L HN 0.295 nan 8.230 nan 0.000 0.433 388 M N -0.879 118.682 119.600 -0.065 0.000 2.156 388 M HA -0.208 4.180 4.480 -0.154 0.000 0.264 388 M C 2.370 178.635 176.300 -0.058 0.000 1.067 388 M CA 1.677 56.925 55.300 -0.087 0.000 1.131 388 M CB -0.198 32.341 32.600 -0.102 0.000 1.368 388 M HN 0.210 nan 8.290 nan 0.000 0.416 389 I N 0.198 120.780 120.570 0.020 0.000 2.286 389 I HA -0.189 3.888 4.170 -0.154 0.000 0.248 389 I C 2.199 178.512 176.117 0.327 0.000 1.115 389 I CA 1.441 62.843 61.300 0.170 0.000 1.392 389 I CB -0.366 37.761 38.000 0.211 0.000 1.065 389 I HN 0.296 nan 8.210 nan 0.000 0.418 390 G N 1.080 110.024 108.800 0.239 0.000 2.446 390 G HA2 -0.317 3.550 3.960 -0.154 0.000 0.217 390 G HA3 -0.317 3.550 3.960 -0.154 0.000 0.217 390 G C 1.555 176.483 174.900 0.048 0.000 1.168 390 G CA 0.983 46.231 45.100 0.247 0.000 0.771 390 G HN 0.399 nan 8.290 nan 0.000 0.551 391 L N 0.818 121.994 121.223 -0.078 0.000 1.989 391 L HA -0.052 4.195 4.340 -0.154 0.000 0.211 391 L C 2.930 179.612 176.870 -0.313 0.000 1.071 391 L CA 1.649 56.331 54.840 -0.265 0.000 0.749 391 L CB -0.747 41.078 42.059 -0.391 0.000 0.890 391 L HN 0.087 nan 8.230 nan 0.000 0.431 392 V N -0.497 119.244 119.914 -0.288 0.000 2.287 392 V HA -0.337 3.690 4.120 -0.154 0.000 0.248 392 V C 2.223 178.093 176.094 -0.373 0.000 1.053 392 V CA 2.289 64.329 62.300 -0.435 0.000 1.027 392 V CB -1.021 30.433 31.823 -0.615 0.000 0.646 392 V HN 0.792 nan 8.190 nan 0.000 0.447 393 W N 2.643 123.738 121.300 -0.341 0.000 2.333 393 W HA -0.262 4.302 4.660 -0.159 0.000 0.316 393 W C 2.597 178.932 176.519 -0.308 0.000 1.215 393 W CA 2.251 59.417 57.345 -0.298 0.000 1.278 393 W CB -0.202 28.743 29.460 -0.858 0.000 1.154 393 W HN 0.314 nan 8.180 nan 0.000 0.486 394 R N 0.291 120.515 120.500 -0.460 0.000 2.280 394 R HA 0.031 4.279 4.340 -0.154 0.000 0.207 394 R C 1.636 177.722 176.300 -0.357 0.000 1.043 394 R CA 1.428 57.217 56.100 -0.518 0.000 1.006 394 R CB -0.736 29.394 30.300 -0.283 0.000 0.885 394 R HN -0.075 nan 8.270 nan 0.000 0.467 395 S N 0.822 116.322 115.700 -0.334 0.000 2.558 395 S HA 0.088 4.466 4.470 -0.154 0.000 0.217 395 S C 1.565 176.041 174.600 -0.207 0.000 0.975 395 S CA 0.012 58.078 58.200 -0.223 0.000 0.912 395 S CB 0.037 63.044 63.200 -0.322 0.000 0.776 395 S HN 0.259 nan 8.310 nan 0.000 0.526 396 M N 1.360 120.763 119.600 -0.328 0.000 2.108 396 M HA -0.151 4.236 4.480 -0.154 0.000 0.257 396 M C 0.978 177.111 176.300 -0.278 0.000 1.071 396 M CA 1.489 56.616 55.300 -0.288 0.000 1.093 396 M CB -0.058 32.321 32.600 -0.367 0.000 1.345 396 M HN 0.074 nan 8.290 nan 0.000 0.403 397 E N -0.640 119.327 120.200 -0.389 0.000 2.437 397 E HA 0.054 4.311 4.350 -0.154 0.000 0.189 397 E C -0.534 175.671 176.600 -0.658 0.000 1.054 397 E CA 0.405 56.517 56.400 -0.480 0.000 0.874 397 E CB -0.317 29.063 29.700 -0.534 0.000 1.011 397 E HN 0.586 nan 8.360 nan 0.000 0.474 398 H N -0.078 118.884 119.070 -0.180 0.000 2.423 398 H HA 0.259 4.723 4.556 -0.154 0.000 0.237 398 H C -2.401 172.847 175.328 -0.134 0.000 1.391 398 H CA -2.109 53.852 56.048 -0.145 0.000 1.453 398 H CB 0.469 30.138 29.762 -0.156 0.000 1.484 398 H HN -0.104 nan 8.280 nan 0.000 0.505 399 P HA -0.025 nan 4.420 nan 0.000 0.260 399 P C 1.176 178.455 177.300 -0.034 0.000 1.172 399 P CA 1.334 64.402 63.100 -0.054 0.000 0.760 399 P CB 0.597 32.266 31.700 -0.052 0.000 0.773 400 G N 1.906 110.676 108.800 -0.050 0.000 2.162 400 G HA2 -0.261 3.607 3.960 -0.154 0.000 0.260 400 G HA3 -0.261 3.607 3.960 -0.154 0.000 0.260 400 G C -0.057 174.819 174.900 -0.041 0.000 0.976 400 G CA 0.033 45.111 45.100 -0.038 0.000 0.655 400 G HN 0.567 nan 8.290 nan 0.000 0.533 401 K N -0.609 119.750 120.400 -0.068 0.000 2.426 401 K HA 0.702 4.930 4.320 -0.154 0.000 0.251 401 K C -0.500 175.974 176.600 -0.211 0.000 0.941 401 K CA -0.943 55.285 56.287 -0.098 0.000 0.808 401 K CB 2.136 34.597 32.500 -0.065 0.000 1.265 401 K HN 0.080 nan 8.250 nan 0.000 0.432 402 L N 3.208 124.247 121.223 -0.307 0.000 2.280 402 L HA 0.398 4.645 4.340 -0.154 0.000 0.287 402 L C -0.344 176.239 176.870 -0.478 0.000 1.023 402 L CA -0.697 53.822 54.840 -0.536 0.000 0.819 402 L CB 1.070 42.584 42.059 -0.909 0.000 1.212 402 L HN 0.425 nan 8.230 nan 0.000 0.420 403 L N 3.361 124.304 121.223 -0.466 0.000 2.387 403 L HA 0.197 4.445 4.340 -0.154 0.000 0.267 403 L C 0.628 177.290 176.870 -0.347 0.000 1.197 403 L CA -0.017 54.600 54.840 -0.370 0.000 1.070 403 L CB -0.015 41.802 42.059 -0.403 0.000 1.349 403 L HN 0.513 nan 8.230 nan 0.000 0.422 404 F N 2.673 122.498 119.950 -0.208 0.000 2.134 404 F HA 0.004 4.430 4.527 -0.169 0.000 0.299 404 F C 1.483 177.198 175.800 -0.141 0.000 1.097 404 F CA 1.201 59.106 58.000 -0.159 0.000 1.264 404 F CB -0.120 38.802 39.000 -0.130 0.000 1.001 404 F HN 0.513 nan 8.300 nan 0.000 0.479 405 A N -1.686 121.149 122.820 0.025 0.000 2.593 405 A HA 0.542 4.769 4.320 -0.154 0.000 0.290 405 A C -2.090 175.378 177.584 -0.193 0.000 1.126 405 A CA -1.101 50.864 52.037 -0.119 0.000 0.695 405 A CB 0.422 19.378 19.000 -0.073 0.000 1.290 405 A HN -0.148 nan 8.150 nan 0.000 0.414 406 P HA -0.092 nan 4.420 nan 0.000 0.222 406 P C 0.595 177.857 177.300 -0.063 0.000 1.147 406 P CA 1.566 64.502 63.100 -0.273 0.000 0.790 406 P CB 0.059 31.511 31.700 -0.413 0.000 0.780 407 N N -0.923 117.804 118.700 0.045 0.000 2.251 407 N HA 0.093 4.740 4.740 -0.154 0.000 0.217 407 N C -0.218 175.446 175.510 0.257 0.000 1.124 407 N CA -0.053 53.132 53.050 0.226 0.000 0.843 407 N CB -0.175 38.540 38.487 0.379 0.000 1.024 407 N HN 0.063 nan 8.380 nan 0.000 0.501 408 L N 0.751 122.049 121.223 0.126 0.000 2.492 408 L HA 0.456 4.703 4.340 -0.154 0.000 0.259 408 L C -1.773 175.131 176.870 0.056 0.000 1.229 408 L CA -0.659 54.237 54.840 0.095 0.000 0.903 408 L CB 1.130 43.232 42.059 0.072 0.000 1.114 408 L HN 0.049 nan 8.230 nan 0.000 0.494 409 L N 4.045 125.281 121.223 0.022 0.000 2.276 409 L HA 0.619 4.866 4.340 -0.154 0.000 0.286 409 L C -1.312 175.567 176.870 0.015 0.000 1.024 409 L CA -0.055 54.755 54.840 -0.051 0.000 0.826 409 L CB 1.093 43.067 42.059 -0.141 0.000 1.211 409 L HN 0.390 nan 8.230 nan 0.000 0.422 410 L N 4.282 125.530 121.223 0.041 0.000 2.329 410 L HA 0.518 4.766 4.340 -0.154 0.000 0.279 410 L C -0.120 176.803 176.870 0.088 0.000 1.014 410 L CA -0.770 54.132 54.840 0.102 0.000 0.814 410 L CB 1.669 43.860 42.059 0.219 0.000 1.257 410 L HN 0.515 nan 8.230 nan 0.000 0.424 411 D N 1.177 121.644 120.400 0.111 0.000 2.387 411 D HA 0.115 4.663 4.640 -0.154 0.000 0.251 411 D C 1.019 177.433 176.300 0.190 0.000 1.141 411 D CA -0.386 53.673 54.000 0.100 0.000 0.987 411 D CB 1.420 42.263 40.800 0.071 0.000 1.116 411 D HN 0.537 nan 8.370 nan 0.000 0.491 412 R N 0.800 121.390 120.500 0.151 0.000 2.096 412 R HA -0.125 4.123 4.340 -0.154 0.000 0.235 412 R C 0.959 177.306 176.300 0.079 0.000 1.127 412 R CA 1.277 57.488 56.100 0.185 0.000 0.968 412 R CB -0.179 30.183 30.300 0.103 0.000 0.861 412 R HN 0.249 nan 8.270 nan 0.000 0.440 413 N N 1.054 119.782 118.700 0.047 0.000 2.289 413 N HA -0.148 4.500 4.740 -0.154 0.000 0.184 413 N C 1.492 176.988 175.510 -0.024 0.000 1.016 413 N CA 1.302 54.356 53.050 0.007 0.000 0.872 413 N CB -0.098 38.401 38.487 0.020 0.000 0.973 413 N HN 0.528 nan 8.380 nan 0.000 0.433 414 Q N -0.431 119.367 119.800 -0.003 0.000 2.378 414 Q HA 0.076 4.324 4.340 -0.154 0.000 0.205 414 Q C 1.945 177.786 176.000 -0.265 0.000 0.954 414 Q CA 0.757 56.516 55.803 -0.074 0.000 0.901 414 Q CB -0.019 28.703 28.738 -0.026 0.000 0.981 414 Q HN 0.358 nan 8.270 nan 0.000 0.483 415 G N 1.188 109.755 108.800 -0.387 0.000 2.471 415 G HA2 -0.213 3.654 3.960 -0.154 0.000 0.219 415 G HA3 -0.213 3.654 3.960 -0.154 0.000 0.219 415 G C 1.188 175.755 174.900 -0.556 0.000 1.125 415 G CA 0.288 44.772 45.100 -1.026 0.000 0.775 415 G HN 0.206 nan 8.290 nan 0.000 0.548 416 K N -0.216 120.009 120.400 -0.292 0.000 2.365 416 K HA 0.002 4.229 4.320 -0.154 0.000 0.199 416 K C 2.175 178.686 176.600 -0.148 0.000 1.045 416 K CA 0.423 56.604 56.287 -0.177 0.000 0.962 416 K CB -0.214 32.227 32.500 -0.098 0.000 0.759 416 K HN 0.287 nan 8.250 nan 0.000 0.469 417 C N 1.034 120.230 119.300 -0.174 0.000 2.422 417 C HA -0.016 4.352 4.460 -0.154 0.000 0.286 417 C C 1.100 176.017 174.990 -0.122 0.000 1.412 417 C CA 0.129 59.072 59.018 -0.125 0.000 1.786 417 C CB -0.546 27.108 27.740 -0.142 0.000 1.835 417 C HN 0.050 nan 8.230 nan 0.000 0.533 418 V N 0.985 120.800 119.914 -0.164 0.000 2.487 418 V HA 0.238 4.265 4.120 -0.154 0.000 0.298 418 V C 0.049 176.122 176.094 -0.035 0.000 1.028 418 V CA -0.701 61.546 62.300 -0.088 0.000 0.860 418 V CB 1.559 33.335 31.823 -0.078 0.000 0.991 418 V HN 0.296 nan 8.190 nan 0.000 0.427 419 E N 2.955 123.157 120.200 0.003 0.000 2.529 419 E HA 0.178 4.436 4.350 -0.154 0.000 0.259 419 E C 1.278 177.950 176.600 0.120 0.000 0.966 419 E CA 1.139 57.551 56.400 0.021 0.000 0.937 419 E CB 0.463 30.161 29.700 -0.004 0.000 0.923 419 E HN 1.137 nan 8.360 nan 0.000 0.468 420 G N 3.978 112.816 108.800 0.063 0.000 2.168 420 G HA2 -0.334 3.533 3.960 -0.154 0.000 0.263 420 G HA3 -0.334 3.533 3.960 -0.154 0.000 0.263 420 G C 0.553 175.438 174.900 -0.025 0.000 0.977 420 G CA 0.817 45.971 45.100 0.089 0.000 0.659 420 G HN 0.618 nan 8.290 nan 0.000 0.533 421 M N -0.308 119.204 119.600 -0.147 0.000 2.447 421 M HA 0.447 4.834 4.480 -0.154 0.000 0.266 421 M C 2.243 178.332 176.300 -0.352 0.000 1.120 421 M CA 1.862 56.920 55.300 -0.403 0.000 1.166 421 M CB -0.067 32.258 32.600 -0.460 0.000 1.349 421 M HN 0.327 nan 8.290 nan 0.000 0.463 422 V N 0.837 120.580 119.914 -0.284 0.000 2.568 422 V HA -0.248 3.779 4.120 -0.154 0.000 0.253 422 V C 1.709 177.781 176.094 -0.036 0.000 1.072 422 V CA 2.227 64.413 62.300 -0.190 0.000 1.084 422 V CB -0.464 31.281 31.823 -0.130 0.000 0.676 422 V HN 0.566 nan 8.190 nan 0.000 0.469 423 E N 0.081 120.257 120.200 -0.041 0.000 2.106 423 E HA -0.117 4.141 4.350 -0.154 0.000 0.192 423 E C 1.922 178.539 176.600 0.029 0.000 0.984 423 E CA 1.618 58.020 56.400 0.003 0.000 0.806 423 E CB -0.244 29.458 29.700 0.002 0.000 0.750 423 E HN 0.676 nan 8.360 nan 0.000 0.458 424 I N -0.282 120.294 120.570 0.010 0.000 2.233 424 I HA -0.200 3.878 4.170 -0.154 0.000 0.243 424 I C 1.633 177.846 176.117 0.159 0.000 1.093 424 I CA 0.591 61.920 61.300 0.048 0.000 1.380 424 I CB -0.200 37.788 38.000 -0.021 0.000 1.067 424 I HN 0.042 nan 8.210 nan 0.000 0.413 425 F N 1.687 121.588 119.950 -0.080 0.000 2.091 425 F HA -0.285 4.140 4.527 -0.170 0.000 0.299 425 F C 2.323 178.082 175.800 -0.069 0.000 1.103 425 F CA 1.495 59.456 58.000 -0.065 0.000 1.228 425 F CB -0.929 38.040 39.000 -0.052 0.000 0.984 425 F HN 0.148 nan 8.300 nan 0.000 0.477 426 D N -0.443 120.043 120.400 0.143 0.000 2.123 426 D HA -0.203 4.344 4.640 -0.154 0.000 0.196 426 D C 2.461 178.767 176.300 0.009 0.000 0.992 426 D CA 1.287 55.319 54.000 0.052 0.000 0.833 426 D CB -0.386 40.439 40.800 0.043 0.000 0.954 426 D HN 0.262 nan 8.370 nan 0.000 0.455 427 M N -0.165 119.448 119.600 0.022 0.000 2.117 427 M HA -0.109 4.279 4.480 -0.154 0.000 0.262 427 M C 2.328 178.597 176.300 -0.051 0.000 1.065 427 M CA 0.986 56.292 55.300 0.009 0.000 1.114 427 M CB -0.211 32.425 32.600 0.060 0.000 1.361 427 M HN -0.005 nan 8.290 nan 0.000 0.408 428 L N -0.039 121.133 121.223 -0.085 0.000 2.046 428 L HA -0.220 4.028 4.340 -0.154 0.000 0.208 428 L C 2.340 179.073 176.870 -0.229 0.000 1.077 428 L CA 1.131 55.860 54.840 -0.186 0.000 0.747 428 L CB -0.591 41.309 42.059 -0.265 0.000 0.896 428 L HN 0.322 nan 8.230 nan 0.000 0.432 429 L N -0.674 120.439 121.223 -0.183 0.000 2.056 429 L HA -0.165 4.082 4.340 -0.154 0.000 0.207 429 L C 2.858 179.643 176.870 -0.142 0.000 1.078 429 L CA 1.069 55.806 54.840 -0.172 0.000 0.749 429 L CB -0.682 41.310 42.059 -0.112 0.000 0.901 429 L HN 0.230 nan 8.230 nan 0.000 0.433 430 A N -0.424 122.331 122.820 -0.108 0.000 1.933 430 A HA -0.194 4.034 4.320 -0.154 0.000 0.218 430 A C 2.346 179.856 177.584 -0.123 0.000 1.175 430 A CA 2.297 54.276 52.037 -0.096 0.000 0.628 430 A CB -0.867 18.089 19.000 -0.074 0.000 0.814 430 A HN 0.395 nan 8.150 nan 0.000 0.444 431 T N -0.767 113.691 114.554 -0.160 0.000 2.821 431 T HA -0.103 4.154 4.350 -0.154 0.000 0.267 431 T C 2.228 176.753 174.700 -0.290 0.000 1.046 431 T CA 1.586 63.574 62.100 -0.188 0.000 1.139 431 T CB -0.262 68.482 68.868 -0.207 0.000 0.871 431 T HN 0.485 nan 8.240 nan 0.000 0.454 432 S N 0.751 116.240 115.700 -0.351 0.000 2.383 432 S HA -0.082 4.296 4.470 -0.154 0.000 0.227 432 S C 2.316 176.831 174.600 -0.142 0.000 1.026 432 S CA 1.231 59.204 58.200 -0.379 0.000 0.981 432 S CB -0.396 62.600 63.200 -0.340 0.000 0.818 432 S HN 0.444 nan 8.310 nan 0.000 0.472 433 S N 1.217 116.856 115.700 -0.102 0.000 2.402 433 S HA -0.041 4.336 4.470 -0.154 0.000 0.229 433 S C 1.855 176.463 174.600 0.013 0.000 1.021 433 S CA 1.149 59.322 58.200 -0.045 0.000 0.974 433 S CB -0.366 62.802 63.200 -0.053 0.000 0.800 433 S HN 0.473 nan 8.310 nan 0.000 0.484 434 R N 1.339 121.861 120.500 0.038 0.000 2.073 434 R HA 0.003 4.250 4.340 -0.154 0.000 0.234 434 R C 1.613 178.046 176.300 0.222 0.000 1.134 434 R CA 1.458 57.619 56.100 0.102 0.000 0.952 434 R CB -1.107 29.247 30.300 0.090 0.000 0.850 434 R HN 0.299 nan 8.270 nan 0.000 0.433 435 F N 0.754 120.696 119.950 -0.012 0.000 2.091 435 F HA -0.116 4.320 4.527 -0.152 0.000 0.299 435 F C 2.514 178.319 175.800 0.008 0.000 1.103 435 F CA 1.854 59.871 58.000 0.029 0.000 1.228 435 F CB -0.839 38.192 39.000 0.052 0.000 0.984 435 F HN 0.104 nan 8.300 nan 0.000 0.477 436 R N 0.014 120.620 120.500 0.177 0.000 2.073 436 R HA -0.210 4.037 4.340 -0.154 0.000 0.234 436 R C 2.368 178.689 176.300 0.035 0.000 1.134 436 R CA 1.700 57.832 56.100 0.054 0.000 0.952 436 R CB -0.411 29.883 30.300 -0.008 0.000 0.850 436 R HN 0.329 nan 8.270 nan 0.000 0.433 437 M N -0.149 119.474 119.600 0.039 0.000 2.117 437 M HA -0.186 4.202 4.480 -0.154 0.000 0.262 437 M C 1.748 178.060 176.300 0.020 0.000 1.065 437 M CA 1.766 57.078 55.300 0.020 0.000 1.114 437 M CB 0.055 32.665 32.600 0.017 0.000 1.361 437 M HN 0.219 nan 8.290 nan 0.000 0.408 438 M N 0.066 119.684 119.600 0.030 0.000 2.557 438 M HA -0.054 4.333 4.480 -0.154 0.000 0.259 438 M C 0.436 176.741 176.300 0.008 0.000 1.086 438 M CA 0.434 55.740 55.300 0.010 0.000 1.096 438 M CB -0.594 32.000 32.600 -0.011 0.000 1.424 438 M HN 0.463 nan 8.290 nan 0.000 0.488 439 N N 1.699 120.412 118.700 0.022 0.000 2.738 439 N HA -0.172 4.475 4.740 -0.154 0.000 0.249 439 N C -0.705 174.831 175.510 0.044 0.000 1.047 439 N CA 0.197 53.263 53.050 0.027 0.000 0.707 439 N CB -1.332 37.162 38.487 0.012 0.000 0.937 439 N HN 0.398 nan 8.380 nan 0.000 0.545 440 L N 0.491 121.748 121.223 0.056 0.000 2.525 440 L HA 0.032 4.280 4.340 -0.154 0.000 0.278 440 L C 0.717 177.701 176.870 0.189 0.000 1.218 440 L CA 0.538 55.401 54.840 0.038 0.000 0.878 440 L CB 0.354 42.344 42.059 -0.115 0.000 1.127 440 L HN 0.238 nan 8.230 nan 0.000 0.492 441 Q N 2.881 122.737 119.800 0.093 0.000 2.215 441 Q HA 0.255 4.503 4.340 -0.154 0.000 0.256 441 Q C 0.887 176.876 176.000 -0.019 0.000 0.972 441 Q CA 0.244 56.118 55.803 0.119 0.000 0.889 441 Q CB 1.592 30.359 28.738 0.049 0.000 1.281 441 Q HN 0.847 nan 8.270 nan 0.000 0.456 442 G N 1.193 110.010 108.800 0.028 0.000 2.422 442 G HA2 -0.270 3.598 3.960 -0.154 0.000 0.218 442 G HA3 -0.270 3.598 3.960 -0.154 0.000 0.218 442 G C 0.920 175.730 174.900 -0.149 0.000 1.146 442 G CA 0.797 45.768 45.100 -0.215 0.000 0.769 442 G HN 0.527 nan 8.290 nan 0.000 0.547 443 E N 0.688 120.857 120.200 -0.052 0.000 2.106 443 E HA -0.003 4.254 4.350 -0.154 0.000 0.192 443 E C 2.423 178.982 176.600 -0.069 0.000 0.984 443 E CA 1.044 57.423 56.400 -0.036 0.000 0.806 443 E CB -0.122 29.579 29.700 0.001 0.000 0.750 443 E HN 0.607 nan 8.360 nan 0.000 0.458 444 E N -0.037 120.115 120.200 -0.081 0.000 2.047 444 E HA -0.171 4.087 4.350 -0.154 0.000 0.191 444 E C 1.827 178.339 176.600 -0.148 0.000 0.987 444 E CA 0.831 57.173 56.400 -0.097 0.000 0.799 444 E CB -0.276 29.371 29.700 -0.089 0.000 0.752 444 E HN 0.221 nan 8.360 nan 0.000 0.449 445 F N 2.359 122.076 119.950 -0.388 0.000 2.063 445 F HA -0.280 4.151 4.527 -0.159 0.000 0.298 445 F C 2.299 177.913 175.800 -0.311 0.000 1.109 445 F CA 1.894 59.611 58.000 -0.473 0.000 1.212 445 F CB -0.642 37.742 39.000 -1.026 0.000 0.973 445 F HN -0.072 nan 8.300 nan 0.000 0.480 446 V N -1.479 118.122 119.914 -0.521 0.000 2.490 446 V HA -0.266 3.762 4.120 -0.154 0.000 0.250 446 V C 2.413 178.361 176.094 -0.243 0.000 1.061 446 V CA 1.664 63.707 62.300 -0.428 0.000 1.064 446 V CB -1.968 29.775 31.823 -0.133 0.000 0.670 446 V HN 0.565 nan 8.190 nan 0.000 0.461 447 C N 0.296 119.488 119.300 -0.180 0.000 2.436 447 C HA -0.038 4.329 4.460 -0.154 0.000 0.277 447 C C 2.775 177.690 174.990 -0.124 0.000 1.241 447 C CA 1.407 60.358 59.018 -0.111 0.000 1.721 447 C CB -1.238 26.457 27.740 -0.075 0.000 2.043 447 C HN 0.607 nan 8.230 nan 0.000 0.472 448 L N 0.662 121.784 121.223 -0.169 0.000 2.042 448 L HA -0.216 4.031 4.340 -0.154 0.000 0.210 448 L C 2.679 179.461 176.870 -0.147 0.000 1.076 448 L CA 1.744 56.502 54.840 -0.137 0.000 0.749 448 L CB -0.705 41.278 42.059 -0.126 0.000 0.893 448 L HN 0.433 nan 8.230 nan 0.000 0.432 449 K N -0.365 119.859 120.400 -0.295 0.000 2.057 449 K HA -0.155 4.073 4.320 -0.154 0.000 0.207 449 K C 2.262 178.900 176.600 0.063 0.000 1.049 449 K CA 1.554 57.696 56.287 -0.242 0.000 0.931 449 K CB 0.060 32.197 32.500 -0.606 0.000 0.714 449 K HN 0.121 nan 8.250 nan 0.000 0.440 450 S N 0.934 116.694 115.700 0.101 0.000 2.368 450 S HA -0.091 4.286 4.470 -0.154 0.000 0.225 450 S C 1.826 176.439 174.600 0.021 0.000 1.030 450 S CA 1.173 59.435 58.200 0.103 0.000 0.999 450 S CB -0.190 63.011 63.200 0.002 0.000 0.844 450 S HN 0.262 nan 8.310 nan 0.000 0.459 451 I N 1.315 121.879 120.570 -0.009 0.000 2.163 451 I HA -0.217 3.860 4.170 -0.154 0.000 0.243 451 I C 2.015 178.124 176.117 -0.013 0.000 1.085 451 I CA 1.206 62.495 61.300 -0.018 0.000 1.347 451 I CB -0.421 37.565 38.000 -0.023 0.000 1.044 451 I HN 0.263 nan 8.210 nan 0.000 0.408 452 I N 0.105 120.674 120.570 -0.002 0.000 2.118 452 I HA -0.338 3.739 4.170 -0.154 0.000 0.241 452 I C 2.571 178.699 176.117 0.017 0.000 1.070 452 I CA 1.307 62.607 61.300 -0.000 0.000 1.327 452 I CB -0.425 37.575 38.000 0.000 0.000 1.034 452 I HN 0.250 nan 8.210 nan 0.000 0.405 453 L N 0.921 122.190 121.223 0.078 0.000 1.997 453 L HA -0.247 4.000 4.340 -0.154 0.000 0.216 453 L C 2.269 179.169 176.870 0.050 0.000 1.074 453 L CA 2.069 56.960 54.840 0.086 0.000 0.763 453 L CB -0.573 41.520 42.059 0.056 0.000 0.890 453 L HN 0.159 nan 8.230 nan 0.000 0.434 454 L N -0.929 120.307 121.223 0.022 0.000 2.240 454 L HA -0.082 4.165 4.340 -0.154 0.000 0.211 454 L C 2.162 178.987 176.870 -0.075 0.000 1.106 454 L CA 1.223 56.070 54.840 0.012 0.000 0.793 454 L CB -0.544 41.509 42.059 -0.010 0.000 0.927 454 L HN 0.457 nan 8.230 nan 0.000 0.446 455 N N -0.641 118.000 118.700 -0.099 0.000 2.368 455 N HA -0.091 4.556 4.740 -0.154 0.000 0.178 455 N C 1.881 177.245 175.510 -0.243 0.000 1.021 455 N CA 0.993 53.936 53.050 -0.178 0.000 0.875 455 N CB 0.176 38.592 38.487 -0.117 0.000 1.020 455 N HN -0.067 nan 8.380 nan 0.000 0.433 456 S N -1.016 114.588 115.700 -0.159 0.000 2.370 456 S HA -0.054 4.324 4.470 -0.154 0.000 0.226 456 S C 1.561 176.036 174.600 -0.209 0.000 1.033 456 S CA 1.399 59.508 58.200 -0.153 0.000 1.011 456 S CB -0.646 62.501 63.200 -0.088 0.000 0.852 456 S HN 0.612 nan 8.310 nan 0.000 0.457 457 G N -0.108 108.536 108.800 -0.262 0.000 3.337 457 G HA2 0.189 4.057 3.960 -0.154 0.000 0.246 457 G HA3 0.189 4.057 3.960 -0.154 0.000 0.246 457 G C 0.983 175.665 174.900 -0.365 0.000 1.131 457 G CA -0.130 44.779 45.100 -0.319 0.000 0.773 457 G HN 0.354 nan 8.290 nan 0.000 0.544 458 V N 0.043 119.680 119.914 -0.462 0.000 2.626 458 V HA -0.092 3.935 4.120 -0.154 0.000 0.252 458 V C 1.891 177.826 176.094 -0.265 0.000 1.067 458 V CA 1.349 63.342 62.300 -0.510 0.000 1.081 458 V CB -0.378 31.201 31.823 -0.406 0.000 0.686 458 V HN 0.497 nan 8.190 nan 0.000 0.468 459 Y N 0.040 120.290 120.300 -0.084 0.000 2.482 459 Y HA 0.152 4.610 4.550 -0.152 0.000 0.270 459 Y C 2.370 178.266 175.900 -0.007 0.000 1.152 459 Y CA 0.538 58.646 58.100 0.012 0.000 1.292 459 Y CB -1.189 37.296 38.460 0.042 0.000 1.070 459 Y HN 0.272 nan 8.280 nan 0.000 0.528 460 T N 0.001 114.583 114.554 0.047 0.000 3.160 460 T HA 0.030 4.288 4.350 -0.154 0.000 0.257 460 T C 0.345 175.011 174.700 -0.056 0.000 1.147 460 T CA 0.212 62.324 62.100 0.020 0.000 1.064 460 T CB -0.531 68.404 68.868 0.111 0.000 0.949 460 T HN -0.155 nan 8.240 nan 0.000 0.526 468 S N 3.836 119.492 115.700 -0.073 0.000 2.505 468 S HA 0.306 4.684 4.470 -0.154 0.000 0.280 468 S C 1.088 175.646 174.600 -0.070 0.000 1.197 468 S CA -0.431 57.721 58.200 -0.079 0.000 1.138 468 S CB 0.394 63.527 63.200 -0.112 0.000 1.010 468 S HN 0.527 nan 8.310 nan 0.000 0.480 469 L N 2.155 123.360 121.223 -0.030 0.000 2.509 469 L HA 0.119 4.367 4.340 -0.154 0.000 0.222 469 L C 1.455 178.339 176.870 0.023 0.000 1.123 469 L CA 0.662 55.506 54.840 0.007 0.000 0.856 469 L CB 0.180 42.252 42.059 0.023 0.000 0.985 469 L HN 0.408 nan 8.230 nan 0.000 0.456 470 E N -0.267 119.932 120.200 -0.002 0.000 2.347 470 E HA -0.149 4.109 4.350 -0.154 0.000 0.196 470 E C 1.877 178.490 176.600 0.021 0.000 1.008 470 E CA 0.389 56.797 56.400 0.014 0.000 0.852 470 E CB 0.075 29.768 29.700 -0.013 0.000 0.783 470 E HN 0.322 nan 8.360 nan 0.000 0.505 471 E N 0.823 121.001 120.200 -0.037 0.000 2.031 471 E HA -0.167 4.091 4.350 -0.154 0.000 0.193 471 E C 1.805 178.416 176.600 0.018 0.000 0.994 471 E CA 1.036 57.392 56.400 -0.073 0.000 0.800 471 E CB -0.119 29.422 29.700 -0.265 0.000 0.752 471 E HN 0.252 nan 8.360 nan 0.000 0.447 472 K N 0.613 121.050 120.400 0.061 0.000 2.063 472 K HA -0.186 4.041 4.320 -0.154 0.000 0.208 472 K C 1.982 178.739 176.600 0.262 0.000 1.048 472 K CA 1.583 58.005 56.287 0.225 0.000 0.928 472 K CB -0.154 32.539 32.500 0.323 0.000 0.713 472 K HN 0.022 nan 8.250 nan 0.000 0.442 473 D N -0.176 120.358 120.400 0.223 0.000 2.117 473 D HA -0.170 4.378 4.640 -0.154 0.000 0.198 473 D C 1.891 178.307 176.300 0.193 0.000 0.982 473 D CA 1.121 55.255 54.000 0.224 0.000 0.828 473 D CB 0.064 40.949 40.800 0.142 0.000 0.967 473 D HN 0.227 nan 8.370 nan 0.000 0.464 474 H N 0.079 119.184 119.070 0.059 0.000 2.290 474 H HA -0.086 4.377 4.556 -0.154 0.000 0.298 474 H C 2.063 177.409 175.328 0.030 0.000 1.087 474 H CA 1.514 57.581 56.048 0.031 0.000 1.291 474 H CB -0.461 29.298 29.762 -0.005 0.000 1.369 474 H HN 0.148 nan 8.280 nan 0.000 0.492 475 I N 0.557 121.093 120.570 -0.057 0.000 2.264 475 I HA -0.285 3.792 4.170 -0.154 0.000 0.248 475 I C 1.509 177.520 176.117 -0.175 0.000 1.111 475 I CA 1.844 63.054 61.300 -0.150 0.000 1.382 475 I CB -0.777 37.201 38.000 -0.035 0.000 1.060 475 I HN 0.459 nan 8.210 nan 0.000 0.418 476 H N 0.106 119.191 119.070 0.026 0.000 2.428 476 H HA -0.033 4.431 4.556 -0.154 0.000 0.296 476 H C 2.322 177.645 175.328 -0.008 0.000 1.062 476 H CA 1.178 57.245 56.048 0.032 0.000 1.350 476 H CB 0.099 29.905 29.762 0.074 0.000 1.403 476 H HN 0.276 nan 8.280 nan 0.000 0.533 477 R N 0.008 120.549 120.500 0.068 0.000 2.073 477 R HA -0.111 4.137 4.340 -0.154 0.000 0.234 477 R C 2.226 178.493 176.300 -0.055 0.000 1.134 477 R CA 1.500 57.603 56.100 0.006 0.000 0.952 477 R CB -0.504 29.795 30.300 -0.002 0.000 0.850 477 R HN 0.148 nan 8.270 nan 0.000 0.433 478 V N 1.575 121.398 119.914 -0.153 0.000 2.343 478 V HA -0.220 3.808 4.120 -0.154 0.000 0.247 478 V C 2.358 178.409 176.094 -0.072 0.000 1.051 478 V CA 1.395 63.606 62.300 -0.148 0.000 1.036 478 V CB -0.470 31.218 31.823 -0.225 0.000 0.654 478 V HN 0.250 nan 8.190 nan 0.000 0.451 479 L N -0.078 121.118 121.223 -0.046 0.000 2.046 479 L HA -0.174 4.073 4.340 -0.154 0.000 0.208 479 L C 2.323 179.201 176.870 0.013 0.000 1.077 479 L CA 2.016 56.852 54.840 -0.007 0.000 0.747 479 L CB -1.547 40.531 42.059 0.031 0.000 0.896 479 L HN 0.380 nan 8.230 nan 0.000 0.432 480 D N -0.351 120.065 120.400 0.025 0.000 2.117 480 D HA -0.162 4.386 4.640 -0.154 0.000 0.197 480 D C 2.185 178.489 176.300 0.008 0.000 0.987 480 D CA 0.802 54.817 54.000 0.024 0.000 0.829 480 D CB 0.109 40.927 40.800 0.031 0.000 0.961 480 D HN 0.078 nan 8.370 nan 0.000 0.460 481 K N 0.686 121.082 120.400 -0.007 0.000 2.063 481 K HA -0.080 4.147 4.320 -0.154 0.000 0.208 481 K C 2.102 178.693 176.600 -0.015 0.000 1.048 481 K CA 0.490 56.768 56.287 -0.016 0.000 0.928 481 K CB -0.435 32.047 32.500 -0.031 0.000 0.713 481 K HN 0.303 nan 8.250 nan 0.000 0.442 482 I N 0.785 121.345 120.570 -0.017 0.000 2.353 482 I HA -0.179 3.898 4.170 -0.154 0.000 0.248 482 I C 1.876 177.992 176.117 -0.001 0.000 1.119 482 I CA 1.122 62.412 61.300 -0.016 0.000 1.417 482 I CB -1.438 36.547 38.000 -0.025 0.000 1.078 482 I HN 0.101 nan 8.210 nan 0.000 0.421 483 T N 1.002 115.561 114.554 0.007 0.000 2.684 483 T HA -0.181 4.077 4.350 -0.154 0.000 0.267 483 T C 1.506 176.224 174.700 0.030 0.000 1.036 483 T CA 1.714 63.825 62.100 0.019 0.000 1.148 483 T CB -0.342 68.539 68.868 0.022 0.000 0.863 483 T HN 0.289 nan 8.240 nan 0.000 0.436 484 D N 0.894 121.310 120.400 0.027 0.000 2.182 484 D HA -0.063 4.484 4.640 -0.154 0.000 0.201 484 D C 2.294 178.626 176.300 0.053 0.000 0.986 484 D CA 1.167 55.189 54.000 0.037 0.000 0.847 484 D CB -0.579 40.231 40.800 0.017 0.000 0.942 484 D HN 0.364 nan 8.370 nan 0.000 0.467 485 T N 0.903 115.476 114.554 0.032 0.000 2.812 485 T HA -0.016 4.242 4.350 -0.154 0.000 0.264 485 T C 2.259 177.008 174.700 0.081 0.000 1.042 485 T CA 0.347 62.475 62.100 0.047 0.000 1.140 485 T CB -0.211 68.662 68.868 0.007 0.000 0.870 485 T HN 0.106 nan 8.240 nan 0.000 0.445 486 L N 0.614 121.863 121.223 0.044 0.000 2.042 486 L HA -0.094 4.154 4.340 -0.154 0.000 0.210 486 L C 2.483 179.380 176.870 0.045 0.000 1.076 486 L CA 0.954 55.813 54.840 0.031 0.000 0.749 486 L CB -0.518 41.548 42.059 0.011 0.000 0.893 486 L HN 0.239 nan 8.230 nan 0.000 0.432 487 I N -0.629 119.979 120.570 0.064 0.000 2.226 487 I HA -0.321 3.756 4.170 -0.154 0.000 0.245 487 I C 2.512 178.671 176.117 0.069 0.000 1.100 487 I CA 1.664 63.005 61.300 0.067 0.000 1.374 487 I CB -1.265 36.786 38.000 0.085 0.000 1.057 487 I HN 0.383 nan 8.210 nan 0.000 0.413 488 H N 1.403 120.475 119.070 0.005 0.000 2.319 488 H HA -0.169 4.294 4.556 -0.155 0.000 0.297 488 H C 2.248 177.574 175.328 -0.003 0.000 1.097 488 H CA 1.899 57.947 56.048 0.001 0.000 1.285 488 H CB -0.279 29.484 29.762 0.001 0.000 1.368 488 H HN 0.206 nan 8.280 nan 0.000 0.495 489 L N -0.583 120.630 121.223 -0.016 0.000 2.042 489 L HA -0.233 4.015 4.340 -0.154 0.000 0.210 489 L C 2.680 179.495 176.870 -0.091 0.000 1.076 489 L CA 1.754 56.551 54.840 -0.071 0.000 0.749 489 L CB -0.379 41.681 42.059 0.002 0.000 0.893 489 L HN 0.423 nan 8.230 nan 0.000 0.432 490 M N -1.001 118.566 119.600 -0.056 0.000 2.156 490 M HA -0.127 4.260 4.480 -0.154 0.000 0.264 490 M C 2.547 178.802 176.300 -0.074 0.000 1.067 490 M CA 1.656 56.925 55.300 -0.052 0.000 1.131 490 M CB -0.512 32.071 32.600 -0.028 0.000 1.368 490 M HN 0.289 nan 8.290 nan 0.000 0.416 491 A N 0.565 123.332 122.820 -0.089 0.000 1.902 491 A HA -0.198 4.030 4.320 -0.154 0.000 0.217 491 A C 2.209 179.719 177.584 -0.123 0.000 1.181 491 A CA 1.844 53.824 52.037 -0.095 0.000 0.623 491 A CB -0.688 18.265 19.000 -0.078 0.000 0.818 491 A HN 0.428 nan 8.150 nan 0.000 0.443 492 K N -0.339 119.941 120.400 -0.200 0.000 2.097 492 K HA -0.074 4.153 4.320 -0.154 0.000 0.206 492 K C 1.847 178.383 176.600 -0.107 0.000 1.049 492 K CA 1.154 57.325 56.287 -0.192 0.000 0.933 492 K CB -0.254 32.068 32.500 -0.295 0.000 0.717 492 K HN 0.397 nan 8.250 nan 0.000 0.442 493 A N -0.055 122.711 122.820 -0.088 0.000 2.235 493 A HA 0.146 4.373 4.320 -0.154 0.000 0.208 493 A C 1.238 178.794 177.584 -0.047 0.000 1.172 493 A CA 1.009 53.013 52.037 -0.055 0.000 0.786 493 A CB -0.267 18.707 19.000 -0.044 0.000 0.804 493 A HN 0.543 nan 8.150 nan 0.000 0.479 494 G N -1.870 106.897 108.800 -0.054 0.000 2.141 494 G HA2 -0.158 3.710 3.960 -0.154 0.000 0.231 494 G HA3 -0.158 3.710 3.960 -0.154 0.000 0.231 494 G C -0.120 174.753 174.900 -0.043 0.000 0.984 494 G CA 0.060 45.133 45.100 -0.045 0.000 0.660 494 G HN 0.323 nan 8.290 nan 0.000 0.525 495 L N 2.162 123.356 121.223 -0.048 0.000 2.456 495 L HA 0.491 4.738 4.340 -0.154 0.000 0.272 495 L C 1.753 178.586 176.870 -0.061 0.000 1.189 495 L CA 0.849 55.659 54.840 -0.049 0.000 0.846 495 L CB 0.548 42.578 42.059 -0.049 0.000 1.111 495 L HN 0.470 nan 8.230 nan 0.000 0.475 496 T N -0.102 114.416 114.554 -0.060 0.000 2.748 496 T HA 0.162 4.420 4.350 -0.154 0.000 0.304 496 T C 1.496 176.125 174.700 -0.119 0.000 1.041 496 T CA -0.430 61.626 62.100 -0.073 0.000 1.033 496 T CB 0.368 69.202 68.868 -0.057 0.000 0.995 496 T HN 0.457 nan 8.240 nan 0.000 0.536 497 L N 0.425 121.557 121.223 -0.151 0.000 1.989 497 L HA -0.171 4.077 4.340 -0.154 0.000 0.211 497 L C 3.283 179.917 176.870 -0.393 0.000 1.071 497 L CA 2.001 56.663 54.840 -0.296 0.000 0.749 497 L CB -0.645 41.266 42.059 -0.246 0.000 0.890 497 L HN 0.880 nan 8.230 nan 0.000 0.431 498 Q N -0.392 119.290 119.800 -0.197 0.000 2.152 498 Q HA -0.290 3.958 4.340 -0.154 0.000 0.206 498 Q C 2.185 178.147 176.000 -0.064 0.000 0.985 498 Q CA 1.869 57.615 55.803 -0.095 0.000 0.863 498 Q CB 0.031 28.750 28.738 -0.032 0.000 0.904 498 Q HN 0.569 nan 8.270 nan 0.000 0.422 499 Q N -0.507 119.248 119.800 -0.074 0.000 2.123 499 Q HA -0.168 4.079 4.340 -0.154 0.000 0.199 499 Q C 2.103 178.081 176.000 -0.037 0.000 0.966 499 Q CA 1.196 56.975 55.803 -0.041 0.000 0.845 499 Q CB 0.080 28.794 28.738 -0.041 0.000 0.907 499 Q HN 0.485 nan 8.270 nan 0.000 0.439 500 Q N -0.250 119.498 119.800 -0.086 0.000 2.050 500 Q HA -0.196 4.051 4.340 -0.154 0.000 0.202 500 Q C 1.754 177.784 176.000 0.051 0.000 0.980 500 Q CA 1.492 57.263 55.803 -0.053 0.000 0.840 500 Q CB -0.177 28.494 28.738 -0.112 0.000 0.898 500 Q HN 0.610 nan 8.270 nan 0.000 0.424 501 H N 0.087 119.157 119.070 -0.000 0.000 2.357 501 H HA -0.086 4.377 4.556 -0.154 0.000 0.301 501 H C 2.251 177.581 175.328 0.002 0.000 1.082 501 H CA 0.821 56.871 56.048 0.002 0.000 1.342 501 H CB 0.206 29.970 29.762 0.004 0.000 1.389 501 H HN 0.279 nan 8.280 nan 0.000 0.511 502 Q N 0.420 120.297 119.800 0.128 0.000 2.084 502 Q HA -0.171 4.077 4.340 -0.154 0.000 0.202 502 Q C 2.404 178.432 176.000 0.047 0.000 0.978 502 Q CA 1.166 57.010 55.803 0.068 0.000 0.844 502 Q CB 0.003 28.767 28.738 0.042 0.000 0.898 502 Q HN 0.350 nan 8.270 nan 0.000 0.426 503 R N 0.365 120.887 120.500 0.037 0.000 2.073 503 R HA -0.142 4.106 4.340 -0.154 0.000 0.229 503 R C 2.277 178.590 176.300 0.021 0.000 1.120 503 R CA 0.797 56.908 56.100 0.018 0.000 0.967 503 R CB -0.257 30.045 30.300 0.003 0.000 0.862 503 R HN 0.202 nan 8.270 nan 0.000 0.436 504 L N 0.953 122.199 121.223 0.040 0.000 2.021 504 L HA -0.188 4.059 4.340 -0.154 0.000 0.215 504 L C 2.246 179.133 176.870 0.029 0.000 1.074 504 L CA 2.397 57.260 54.840 0.037 0.000 0.760 504 L CB -0.798 41.299 42.059 0.064 0.000 0.889 504 L HN 0.276 nan 8.230 nan 0.000 0.433 505 A N -1.342 121.500 122.820 0.037 0.000 1.902 505 A HA -0.261 3.966 4.320 -0.154 0.000 0.217 505 A C 2.175 179.779 177.584 0.033 0.000 1.181 505 A CA 1.812 53.867 52.037 0.031 0.000 0.623 505 A CB -0.603 18.416 19.000 0.032 0.000 0.818 505 A HN 0.686 nan 8.150 nan 0.000 0.443 506 Q N -0.448 119.370 119.800 0.031 0.000 2.084 506 Q HA -0.089 4.158 4.340 -0.154 0.000 0.202 506 Q C 2.051 178.068 176.000 0.028 0.000 0.978 506 Q CA 1.500 57.322 55.803 0.032 0.000 0.844 506 Q CB -0.323 28.427 28.738 0.020 0.000 0.898 506 Q HN 0.684 nan 8.270 nan 0.000 0.426 507 L N 0.020 121.246 121.223 0.005 0.000 2.044 507 L HA -0.167 4.080 4.340 -0.154 0.000 0.205 507 L C 2.220 179.099 176.870 0.015 0.000 1.075 507 L CA 0.876 55.704 54.840 -0.019 0.000 0.747 507 L CB -0.349 41.682 42.059 -0.047 0.000 0.903 507 L HN 0.250 nan 8.230 nan 0.000 0.435 508 L N -0.498 120.738 121.223 0.022 0.000 2.131 508 L HA -0.212 4.036 4.340 -0.154 0.000 0.210 508 L C 2.421 179.323 176.870 0.054 0.000 1.092 508 L CA 1.000 55.859 54.840 0.031 0.000 0.759 508 L CB -0.457 41.616 42.059 0.024 0.000 0.903 508 L HN 0.301 nan 8.230 nan 0.000 0.435 509 L N -0.540 120.725 121.223 0.069 0.000 2.275 509 L HA -0.189 4.059 4.340 -0.154 0.000 0.215 509 L C 2.465 179.455 176.870 0.200 0.000 1.119 509 L CA 0.428 55.327 54.840 0.098 0.000 0.790 509 L CB -0.350 41.774 42.059 0.108 0.000 0.919 509 L HN 0.259 nan 8.230 nan 0.000 0.443 510 I N 0.146 120.838 120.570 0.202 0.000 2.286 510 I HA -0.268 3.809 4.170 -0.154 0.000 0.248 510 I C 2.401 178.662 176.117 0.241 0.000 1.115 510 I CA 1.544 63.012 61.300 0.280 0.000 1.392 510 I CB -0.873 37.264 38.000 0.228 0.000 1.065 510 I HN 0.290 nan 8.210 nan 0.000 0.418 511 L N -0.117 121.189 121.223 0.138 0.000 2.275 511 L HA -0.158 4.090 4.340 -0.154 0.000 0.215 511 L C 2.614 179.516 176.870 0.053 0.000 1.119 511 L CA 1.092 55.985 54.840 0.087 0.000 0.790 511 L CB -0.645 41.441 42.059 0.046 0.000 0.919 511 L HN 0.262 nan 8.230 nan 0.000 0.443 512 S N -0.473 115.238 115.700 0.018 0.000 2.387 512 S HA -0.174 4.203 4.470 -0.154 0.000 0.226 512 S C 1.838 176.384 174.600 -0.090 0.000 1.026 512 S CA 1.015 59.168 58.200 -0.078 0.000 0.972 512 S CB -0.161 62.928 63.200 -0.184 0.000 0.814 512 S HN 0.527 nan 8.310 nan 0.000 0.477 513 H N 0.476 119.574 119.070 0.048 0.000 2.395 513 H HA 0.195 4.656 4.556 -0.158 0.000 0.299 513 H C 1.987 177.360 175.328 0.075 0.000 1.070 513 H CA 1.674 57.755 56.048 0.056 0.000 1.356 513 H CB -0.138 29.649 29.762 0.042 0.000 1.401 513 H HN 0.351 nan 8.280 nan 0.000 0.524 514 I N 0.216 120.891 120.570 0.175 0.000 2.226 514 I HA -0.245 3.832 4.170 -0.154 0.000 0.245 514 I C 2.562 178.702 176.117 0.039 0.000 1.100 514 I CA 1.113 62.467 61.300 0.089 0.000 1.374 514 I CB -0.063 37.986 38.000 0.081 0.000 1.057 514 I HN 0.103 nan 8.210 nan 0.000 0.413 515 R N 0.329 120.852 120.500 0.038 0.000 2.081 515 R HA -0.252 3.995 4.340 -0.154 0.000 0.235 515 R C 2.382 178.692 176.300 0.017 0.000 1.131 515 R CA 1.819 57.923 56.100 0.006 0.000 0.960 515 R CB -0.639 29.666 30.300 0.008 0.000 0.856 515 R HN 0.393 nan 8.270 nan 0.000 0.436 516 H N -0.355 118.696 119.070 -0.032 0.000 2.352 516 H HA -0.064 4.420 4.556 -0.119 0.000 0.299 516 H C 1.780 177.092 175.328 -0.027 0.000 1.097 516 H CA 2.606 58.639 56.048 -0.026 0.000 1.311 516 H CB -0.044 29.711 29.762 -0.012 0.000 1.377 516 H HN 0.206 nan 8.280 nan 0.000 0.504 517 M N -1.138 118.477 119.600 0.024 0.000 2.175 517 M HA -0.146 4.242 4.480 -0.154 0.000 0.264 517 M C 2.620 178.845 176.300 -0.126 0.000 1.063 517 M CA 1.418 56.691 55.300 -0.045 0.000 1.119 517 M CB -0.134 32.469 32.600 0.006 0.000 1.377 517 M HN 0.299 nan 8.290 nan 0.000 0.415 518 S N 0.929 116.544 115.700 -0.141 0.000 2.356 518 S HA -0.145 4.233 4.470 -0.154 0.000 0.223 518 S C 1.669 176.123 174.600 -0.244 0.000 1.032 518 S CA 1.505 59.569 58.200 -0.226 0.000 1.005 518 S CB -0.280 62.773 63.200 -0.247 0.000 0.867 518 S HN 0.451 nan 8.310 nan 0.000 0.449 519 N N 1.203 119.780 118.700 -0.206 0.000 2.120 519 N HA -0.066 4.582 4.740 -0.154 0.000 0.188 519 N C 1.670 177.072 175.510 -0.180 0.000 1.024 519 N CA 1.160 54.097 53.050 -0.188 0.000 0.852 519 N CB -0.435 37.958 38.487 -0.156 0.000 1.003 519 N HN 0.296 nan 8.380 nan 0.000 0.424 520 K N 0.716 120.981 120.400 -0.226 0.000 2.026 520 K HA 0.022 4.249 4.320 -0.154 0.000 0.208 520 K C 2.056 178.615 176.600 -0.068 0.000 1.048 520 K CA 1.094 57.288 56.287 -0.155 0.000 0.929 520 K CB -1.086 31.299 32.500 -0.192 0.000 0.713 520 K HN 0.246 nan 8.250 nan 0.000 0.439 521 G N 0.363 109.106 108.800 -0.095 0.000 2.442 521 G HA2 -0.294 3.573 3.960 -0.154 0.000 0.219 521 G HA3 -0.294 3.573 3.960 -0.154 0.000 0.219 521 G C 1.596 176.487 174.900 -0.016 0.000 1.141 521 G CA 1.227 46.295 45.100 -0.053 0.000 0.763 521 G HN 0.222 nan 8.290 nan 0.000 0.554 522 M N 0.554 120.092 119.600 -0.105 0.000 2.175 522 M HA 0.088 4.475 4.480 -0.154 0.000 0.264 522 M C 2.373 178.696 176.300 0.038 0.000 1.063 522 M CA 1.373 56.625 55.300 -0.081 0.000 1.119 522 M CB -0.257 32.198 32.600 -0.242 0.000 1.377 522 M HN 0.369 nan 8.290 nan 0.000 0.415 523 E N -1.390 118.826 120.200 0.026 0.000 2.077 523 E HA -0.262 3.996 4.350 -0.154 0.000 0.193 523 E C 2.064 178.752 176.600 0.147 0.000 0.989 523 E CA 1.346 57.796 56.400 0.083 0.000 0.800 523 E CB -0.469 29.256 29.700 0.041 0.000 0.746 523 E HN 0.625 nan 8.360 nan 0.000 0.452 524 H N 0.876 119.968 119.070 0.037 0.000 2.284 524 H HA -0.093 4.346 4.556 -0.195 0.000 0.304 524 H C 2.339 177.696 175.328 0.049 0.000 1.069 524 H CA 1.241 57.307 56.048 0.031 0.000 1.327 524 H CB -0.147 29.618 29.762 0.005 0.000 1.387 524 H HN 0.126 nan 8.280 nan 0.000 0.498 525 L N 0.871 122.207 121.223 0.187 0.000 2.089 525 L HA -0.265 3.982 4.340 -0.154 0.000 0.213 525 L C 2.436 179.356 176.870 0.084 0.000 1.079 525 L CA 1.943 56.862 54.840 0.132 0.000 0.758 525 L CB -1.192 40.983 42.059 0.193 0.000 0.891 525 L HN 0.315 nan 8.230 nan 0.000 0.433 526 Y N -0.939 119.361 120.300 0.001 0.000 2.200 526 Y HA -0.201 4.243 4.550 -0.178 0.000 0.290 526 Y C 2.942 178.816 175.900 -0.043 0.000 1.137 526 Y CA 1.725 59.825 58.100 -0.001 0.000 1.163 526 Y CB -0.561 37.910 38.460 0.018 0.000 0.988 526 Y HN 0.340 nan 8.280 nan 0.000 0.518 527 S N -0.410 115.247 115.700 -0.072 0.000 2.370 527 S HA -0.197 4.180 4.470 -0.154 0.000 0.226 527 S C 2.027 176.483 174.600 -0.239 0.000 1.033 527 S CA 1.660 59.756 58.200 -0.173 0.000 1.011 527 S CB -0.316 62.804 63.200 -0.133 0.000 0.852 527 S HN 0.456 nan 8.310 nan 0.000 0.457 528 M N 1.595 121.034 119.600 -0.268 0.000 2.117 528 M HA -0.046 4.342 4.480 -0.154 0.000 0.262 528 M C 2.247 178.449 176.300 -0.163 0.000 1.065 528 M CA 1.526 56.692 55.300 -0.222 0.000 1.114 528 M CB -1.322 31.148 32.600 -0.216 0.000 1.361 528 M HN 0.449 nan 8.290 nan 0.000 0.408 529 K N 0.238 120.537 120.400 -0.168 0.000 1.991 529 K HA -0.175 4.053 4.320 -0.154 0.000 0.212 529 K C 2.116 178.595 176.600 -0.203 0.000 1.049 529 K CA 2.083 58.275 56.287 -0.159 0.000 0.932 529 K CB -0.231 32.176 32.500 -0.156 0.000 0.717 529 K HN 0.336 nan 8.250 nan 0.000 0.441 530 C N 2.479 121.584 119.300 -0.326 0.000 2.359 530 C HA -0.132 4.235 4.460 -0.154 0.000 0.277 530 C C 2.283 177.176 174.990 -0.161 0.000 1.192 530 C CA 1.626 60.480 59.018 -0.273 0.000 1.759 530 C CB -0.978 26.556 27.740 -0.344 0.000 2.038 530 C HN 0.593 nan 8.230 nan 0.000 0.448 531 K N 1.421 121.732 120.400 -0.147 0.000 2.643 531 K HA -0.039 4.189 4.320 -0.154 0.000 0.193 531 K C 0.039 176.589 176.600 -0.083 0.000 1.027 531 K CA 1.068 57.295 56.287 -0.100 0.000 1.033 531 K CB -1.204 31.242 32.500 -0.091 0.000 0.827 531 K HN 0.730 nan 8.250 nan 0.000 0.500 532 N N 0.431 119.078 118.700 -0.089 0.000 2.721 532 N HA -0.189 4.459 4.740 -0.154 0.000 0.249 532 N C 0.828 176.307 175.510 -0.053 0.000 1.072 532 N CA 0.337 53.348 53.050 -0.065 0.000 0.710 532 N CB -1.010 37.447 38.487 -0.050 0.000 0.993 532 N HN 0.372 nan 8.380 nan 0.000 0.547 533 V N -3.996 115.880 119.914 -0.063 0.000 2.667 533 V HA 0.119 4.146 4.120 -0.154 0.000 0.252 533 V C 0.890 176.964 176.094 -0.034 0.000 1.065 533 V CA 1.292 63.563 62.300 -0.049 0.000 1.083 533 V CB 0.308 32.095 31.823 -0.061 0.000 0.692 533 V HN 0.104 nan 8.190 nan 0.000 0.468 534 V N 1.895 121.787 119.914 -0.036 0.000 2.808 534 V HA 0.524 4.551 4.120 -0.154 0.000 0.308 534 V C -2.713 173.370 176.094 -0.018 0.000 1.099 534 V CA -1.351 60.938 62.300 -0.019 0.000 0.920 534 V CB 2.625 34.442 31.823 -0.011 0.000 1.014 534 V HN 0.393 nan 8.190 nan 0.000 0.425 535 P HA 0.445 nan 4.420 nan 0.000 0.287 535 P C -1.189 176.112 177.300 0.002 0.000 1.281 535 P CA -0.218 62.879 63.100 -0.006 0.000 0.781 535 P CB 1.025 32.723 31.700 -0.003 0.000 0.903 536 L N 2.061 123.286 121.223 0.002 0.000 2.334 536 L HA 0.375 4.623 4.340 -0.154 0.000 0.275 536 L C 1.301 178.172 176.870 0.001 0.000 1.036 536 L CA -0.855 53.990 54.840 0.008 0.000 0.807 536 L CB 1.364 43.433 42.059 0.017 0.000 1.231 536 L HN 0.432 nan 8.230 nan 0.000 0.438 537 S N -0.413 115.285 115.700 -0.003 0.000 2.572 537 S HA -0.025 4.353 4.470 -0.154 0.000 0.267 537 S C 0.584 175.172 174.600 -0.020 0.000 1.361 537 S CA -0.466 57.727 58.200 -0.011 0.000 1.009 537 S CB 0.680 63.869 63.200 -0.017 0.000 0.888 537 S HN 0.628 nan 8.310 nan 0.000 0.553 538 D N 0.263 120.651 120.400 -0.020 0.000 2.117 538 D HA -0.082 4.465 4.640 -0.154 0.000 0.197 538 D C 1.815 178.090 176.300 -0.042 0.000 0.987 538 D CA 0.912 54.899 54.000 -0.021 0.000 0.829 538 D CB -0.410 40.381 40.800 -0.015 0.000 0.961 538 D HN 0.460 nan 8.370 nan 0.000 0.460 539 L N 0.737 121.925 121.223 -0.059 0.000 1.990 539 L HA -0.187 4.061 4.340 -0.154 0.000 0.213 539 L C 2.118 178.890 176.870 -0.165 0.000 1.072 539 L CA 1.473 56.252 54.840 -0.102 0.000 0.755 539 L CB -0.822 41.175 42.059 -0.103 0.000 0.889 539 L HN -0.031 nan 8.230 nan 0.000 0.432 540 L N -0.861 120.272 121.223 -0.151 0.000 2.017 540 L HA -0.206 4.042 4.340 -0.154 0.000 0.208 540 L C 2.506 179.322 176.870 -0.091 0.000 1.073 540 L CA 1.767 56.499 54.840 -0.181 0.000 0.745 540 L CB -0.976 41.035 42.059 -0.080 0.000 0.894 540 L HN 0.277 nan 8.230 nan 0.000 0.432 541 L N -1.049 120.156 121.223 -0.031 0.000 2.079 541 L HA -0.254 3.993 4.340 -0.154 0.000 0.210 541 L C 2.449 179.330 176.870 0.018 0.000 1.081 541 L CA 1.363 56.214 54.840 0.019 0.000 0.752 541 L CB -0.567 41.503 42.059 0.018 0.000 0.896 541 L HN 0.378 nan 8.230 nan 0.000 0.433 542 E N -0.532 119.651 120.200 -0.028 0.000 2.046 542 E HA -0.186 4.071 4.350 -0.154 0.000 0.190 542 E C 2.309 178.884 176.600 -0.042 0.000 0.982 542 E CA 0.979 57.363 56.400 -0.027 0.000 0.800 542 E CB -0.086 29.587 29.700 -0.045 0.000 0.756 542 E HN 0.361 nan 8.360 nan 0.000 0.449 543 M N 0.491 119.992 119.600 -0.165 0.000 2.213 543 M HA -0.115 4.272 4.480 -0.154 0.000 0.263 543 M C 2.389 178.772 176.300 0.138 0.000 1.062 543 M CA 0.989 56.123 55.300 -0.278 0.000 1.105 543 M CB -0.805 31.145 32.600 -1.083 0.000 1.385 543 M HN 0.145 nan 8.290 nan 0.000 0.417 544 L N 0.568 121.888 121.223 0.161 0.000 2.072 544 L HA -0.087 4.160 4.340 -0.154 0.000 0.205 544 L C 1.624 178.649 176.870 0.260 0.000 1.079 544 L CA 1.907 56.940 54.840 0.322 0.000 0.752 544 L CB -0.872 41.350 42.059 0.272 0.000 0.906 544 L HN 0.129 nan 8.230 nan 0.000 0.436 545 D N -0.258 120.241 120.400 0.166 0.000 2.221 545 D HA -0.126 4.421 4.640 -0.154 0.000 0.204 545 D C 2.178 178.537 176.300 0.098 0.000 0.982 545 D CA 1.161 55.233 54.000 0.119 0.000 0.857 545 D CB 0.005 40.854 40.800 0.083 0.000 0.934 545 D HN 0.492 nan 8.370 nan 0.000 0.475 546 A N -0.452 122.438 122.820 0.116 0.000 2.019 546 A HA -0.169 4.058 4.320 -0.154 0.000 0.219 546 A C 1.572 179.117 177.584 -0.065 0.000 1.164 546 A CA 1.090 53.142 52.037 0.026 0.000 0.644 546 A CB -0.520 18.484 19.000 0.007 0.000 0.805 546 A HN 0.401 nan 8.150 nan 0.000 0.449 547 H N -1.326 117.786 119.070 0.070 0.000 2.539 547 H HA 0.358 4.892 4.556 -0.037 0.000 0.269 547 H C 1.045 176.348 175.328 -0.040 0.000 0.980 547 H CA 0.947 57.010 56.048 0.026 0.000 1.152 547 H CB 0.026 29.812 29.762 0.040 0.000 1.407 547 H HN 0.659 nan 8.280 nan 0.000 0.564 548 R N 0.000 120.517 120.500 0.029 0.000 2.786 548 R HA 0.000 4.247 4.340 -0.154 0.000 0.208 548 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 548 R CB 0.000 30.196 30.300 -0.174 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535