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 1l2i_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYXXXXX XXXXLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAH 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 0.000 174.632 174.600 0.054 0.000 1.055 305 S CA 0.000 58.242 58.200 0.069 0.000 1.107 305 S CB 0.000 63.316 63.200 0.194 0.000 0.593 306 L N 3.688 124.932 121.223 0.036 0.000 2.275 306 L HA 0.422 4.744 4.340 -0.031 0.000 0.215 306 L C 2.809 179.691 176.870 0.019 0.000 1.119 306 L CA 2.531 57.383 54.840 0.020 0.000 0.790 306 L CB -2.150 39.916 42.059 0.012 0.000 0.919 306 L HN 1.136 nan 8.230 nan 0.000 0.443 307 A N -0.294 122.547 122.820 0.035 0.000 1.858 307 A HA -0.108 4.194 4.320 -0.031 0.000 0.216 307 A C 2.251 179.833 177.584 -0.003 0.000 1.190 307 A CA 1.639 53.686 52.037 0.017 0.000 0.617 307 A CB -0.617 18.404 19.000 0.036 0.000 0.827 307 A HN 0.638 nan 8.150 nan 0.000 0.443 308 L N -0.556 120.673 121.223 0.010 0.000 2.549 308 L HA -0.115 4.207 4.340 -0.031 0.000 0.230 308 L C 2.735 179.600 176.870 -0.008 0.000 1.162 308 L CA 0.901 55.736 54.840 -0.010 0.000 0.834 308 L CB -0.378 41.686 42.059 0.009 0.000 0.947 308 L HN 0.565 nan 8.230 nan 0.000 0.452 309 S N -0.295 115.403 115.700 -0.004 0.000 2.524 309 S HA 0.298 4.749 4.470 -0.031 0.000 0.215 309 S C 0.911 175.501 174.600 -0.017 0.000 0.986 309 S CA -0.272 57.923 58.200 -0.008 0.000 0.911 309 S CB 0.091 63.290 63.200 -0.001 0.000 0.805 309 S HN 0.116 nan 8.310 nan 0.000 0.501 310 L N 3.113 124.323 121.223 -0.022 0.000 2.461 310 L HA 0.239 4.561 4.340 -0.031 0.000 0.272 310 L C 1.279 178.121 176.870 -0.047 0.000 1.197 310 L CA -0.520 54.302 54.840 -0.031 0.000 0.836 310 L CB 0.984 43.024 42.059 -0.031 0.000 1.105 310 L HN 0.367 nan 8.230 nan 0.000 0.477 311 T N -0.727 113.792 114.554 -0.057 0.000 2.824 311 T HA 0.412 4.744 4.350 -0.031 0.000 0.277 311 T C 1.141 175.766 174.700 -0.125 0.000 0.975 311 T CA -0.188 61.858 62.100 -0.091 0.000 0.966 311 T CB 1.476 70.292 68.868 -0.087 0.000 1.054 311 T HN 0.623 nan 8.240 nan 0.000 0.533 312 A N 0.813 123.498 122.820 -0.225 0.000 1.865 312 A HA -0.094 4.208 4.320 -0.031 0.000 0.217 312 A C 2.021 179.509 177.584 -0.160 0.000 1.191 312 A CA 1.907 53.782 52.037 -0.270 0.000 0.623 312 A CB -1.251 17.346 19.000 -0.671 0.000 0.826 312 A HN 0.896 nan 8.150 nan 0.000 0.444 313 D N -0.482 119.827 120.400 -0.151 0.000 2.178 313 D HA -0.127 4.495 4.640 -0.031 0.000 0.201 313 D C 2.166 178.453 176.300 -0.023 0.000 0.980 313 D CA 1.322 55.304 54.000 -0.030 0.000 0.842 313 D CB -0.359 40.446 40.800 0.007 0.000 0.948 313 D HN 0.659 nan 8.370 nan 0.000 0.472 314 Q N -0.666 119.110 119.800 -0.040 0.000 2.230 314 Q HA -0.046 4.275 4.340 -0.031 0.000 0.202 314 Q C 1.951 177.936 176.000 -0.026 0.000 0.963 314 Q CA 0.591 56.379 55.803 -0.026 0.000 0.866 314 Q CB -0.024 28.697 28.738 -0.028 0.000 0.931 314 Q HN 0.193 nan 8.270 nan 0.000 0.452 315 M N 0.266 119.843 119.600 -0.038 0.000 2.099 315 M HA -0.113 4.348 4.480 -0.031 0.000 0.262 315 M C 1.918 178.203 176.300 -0.024 0.000 1.067 315 M CA 1.426 56.704 55.300 -0.036 0.000 1.124 315 M CB -0.221 32.352 32.600 -0.046 0.000 1.353 315 M HN -0.024 nan 8.290 nan 0.000 0.410 316 V N -0.558 119.347 119.914 -0.015 0.000 2.287 316 V HA -0.270 3.831 4.120 -0.031 0.000 0.248 316 V C 2.542 178.638 176.094 0.003 0.000 1.053 316 V CA 2.105 64.404 62.300 -0.002 0.000 1.027 316 V CB -1.459 30.375 31.823 0.019 0.000 0.646 316 V HN 0.690 nan 8.190 nan 0.000 0.447 317 S N -0.134 115.569 115.700 0.005 0.000 2.359 317 S HA -0.224 4.228 4.470 -0.031 0.000 0.224 317 S C 2.153 176.759 174.600 0.010 0.000 1.035 317 S CA 1.808 60.014 58.200 0.010 0.000 1.018 317 S CB -0.416 62.788 63.200 0.008 0.000 0.876 317 S HN 0.629 nan 8.310 nan 0.000 0.448 318 A N 1.358 124.178 122.820 -0.001 0.000 1.902 318 A HA 0.030 4.331 4.320 -0.031 0.000 0.217 318 A C 2.262 179.847 177.584 0.002 0.000 1.181 318 A CA 1.547 53.581 52.037 -0.004 0.000 0.623 318 A CB -0.823 18.166 19.000 -0.019 0.000 0.818 318 A HN 0.588 nan 8.150 nan 0.000 0.443 319 L N -0.827 120.396 121.223 0.001 0.000 2.093 319 L HA -0.133 4.189 4.340 -0.031 0.000 0.208 319 L C 2.542 179.447 176.870 0.059 0.000 1.085 319 L CA 0.858 55.712 54.840 0.025 0.000 0.755 319 L CB -0.499 41.561 42.059 0.001 0.000 0.904 319 L HN 0.368 nan 8.230 nan 0.000 0.435 320 L N -0.347 120.898 121.223 0.036 0.000 2.093 320 L HA -0.217 4.104 4.340 -0.031 0.000 0.208 320 L C 2.129 179.036 176.870 0.062 0.000 1.085 320 L CA 1.212 56.079 54.840 0.045 0.000 0.755 320 L CB -0.439 41.640 42.059 0.033 0.000 0.904 320 L HN 0.266 nan 8.230 nan 0.000 0.435 321 D N -0.075 120.357 120.400 0.054 0.000 2.312 321 D HA -0.095 4.526 4.640 -0.031 0.000 0.211 321 D C 1.916 178.265 176.300 0.081 0.000 0.964 321 D CA 0.925 54.959 54.000 0.057 0.000 0.877 321 D CB 0.293 41.116 40.800 0.039 0.000 0.924 321 D HN 0.230 nan 8.370 nan 0.000 0.515 322 A N -0.039 122.844 122.820 0.104 0.000 2.218 322 A HA 0.041 4.343 4.320 -0.031 0.000 0.209 322 A C 0.875 178.651 177.584 0.320 0.000 1.168 322 A CA -0.001 52.135 52.037 0.165 0.000 0.804 322 A CB -0.142 18.909 19.000 0.085 0.000 0.834 322 A HN 0.022 nan 8.150 nan 0.000 0.482 323 E N 1.794 122.125 120.200 0.219 0.000 2.529 323 E HA 0.084 4.415 4.350 -0.031 0.000 0.259 323 E C -2.108 174.555 176.600 0.106 0.000 0.966 323 E CA -1.013 55.471 56.400 0.141 0.000 0.937 323 E CB 0.345 30.093 29.700 0.081 0.000 0.923 323 E HN 0.394 nan 8.360 nan 0.000 0.468 324 P HA 0.283 nan 4.420 nan 0.000 0.276 324 P C -2.356 174.914 177.300 -0.051 0.000 1.252 324 P CA -1.216 61.894 63.100 0.016 0.000 0.802 324 P CB 0.078 31.765 31.700 -0.022 0.000 1.035 325 P HA 0.341 nan 4.420 nan 0.000 0.276 325 P C -0.240 176.969 177.300 -0.152 0.000 1.252 325 P CA -0.332 62.695 63.100 -0.122 0.000 0.802 325 P CB 0.874 32.489 31.700 -0.141 0.000 1.035 326 I N 1.122 121.629 120.570 -0.105 0.000 2.371 326 I HA 0.200 4.351 4.170 -0.031 0.000 0.290 326 I C 0.624 176.650 176.117 -0.151 0.000 1.028 326 I CA -0.591 60.629 61.300 -0.133 0.000 1.345 326 I CB 0.405 38.320 38.000 -0.143 0.000 1.407 326 I HN 0.099 nan 8.210 nan 0.000 0.501 327 L N 6.267 127.402 121.223 -0.147 0.000 2.375 327 L HA 0.423 4.744 4.340 -0.031 0.000 0.268 327 L C -0.719 176.075 176.870 -0.125 0.000 1.058 327 L CA -0.763 54.035 54.840 -0.070 0.000 0.803 327 L CB 0.813 42.854 42.059 -0.030 0.000 1.212 327 L HN 0.386 nan 8.230 nan 0.000 0.451 328 Y N -0.175 120.131 120.300 0.009 0.000 2.376 328 Y HA 0.251 4.784 4.550 -0.029 0.000 0.325 328 Y C 0.852 176.766 175.900 0.023 0.000 1.199 328 Y CA -0.252 57.865 58.100 0.027 0.000 1.206 328 Y CB 1.873 40.362 38.460 0.048 0.000 1.229 328 Y HN 0.626 nan 8.280 nan 0.000 0.480 329 S N 0.369 116.168 115.700 0.165 0.000 2.669 329 S HA 0.538 4.990 4.470 -0.031 0.000 0.270 329 S C -0.026 174.624 174.600 0.083 0.000 1.225 329 S CA -0.703 57.553 58.200 0.093 0.000 0.991 329 S CB 0.797 64.043 63.200 0.076 0.000 0.987 329 S HN 0.770 nan 8.310 nan 0.000 0.552 330 E N 0.383 120.581 120.200 -0.003 0.000 2.480 330 E HA 0.263 4.595 4.350 -0.031 0.000 0.258 330 E C 0.032 176.580 176.600 -0.086 0.000 0.984 330 E CA -0.349 55.967 56.400 -0.141 0.000 0.930 330 E CB -0.999 28.618 29.700 -0.140 0.000 0.936 330 E HN 0.679 nan 8.360 nan 0.000 0.466 331 Y N -1.650 118.692 120.300 0.070 0.000 2.459 331 Y HA 0.376 4.908 4.550 -0.029 0.000 0.349 331 Y C 1.319 177.243 175.900 0.041 0.000 1.266 331 Y CA -0.255 57.879 58.100 0.056 0.000 1.483 331 Y CB 0.004 38.480 38.460 0.027 0.000 1.362 331 Y HN 0.858 nan 8.280 nan 0.000 0.628 332 D N 0.012 120.588 120.400 0.294 0.000 2.755 332 D HA -0.129 4.492 4.640 -0.031 0.000 0.227 332 D C -2.271 174.086 176.300 0.095 0.000 1.211 332 D CA 0.292 54.393 54.000 0.168 0.000 0.663 332 D CB -2.076 38.826 40.800 0.170 0.000 0.983 332 D HN 0.702 nan 8.370 nan 0.000 0.407 333 P HA 0.424 nan 4.420 nan 0.000 0.275 333 P C -0.004 177.222 177.300 -0.123 0.000 1.228 333 P CA -0.173 62.923 63.100 -0.007 0.000 0.786 333 P CB 1.093 32.828 31.700 0.060 0.000 0.927 334 T N 1.769 116.241 114.554 -0.137 0.000 2.779 334 T HA 0.475 4.806 4.350 -0.031 0.000 0.296 334 T C 0.707 175.194 174.700 -0.355 0.000 0.938 334 T CA 0.010 62.006 62.100 -0.173 0.000 1.119 334 T CB -0.078 68.732 68.868 -0.096 0.000 0.891 334 T HN 0.653 nan 8.240 nan 0.000 0.526 335 R N 3.112 123.410 120.500 -0.336 0.000 2.711 335 R HA 0.769 5.090 4.340 -0.031 0.000 0.284 335 R C -2.549 173.632 176.300 -0.197 0.000 0.968 335 R CA -1.799 54.048 56.100 -0.422 0.000 0.924 335 R CB -1.042 29.021 30.300 -0.395 0.000 1.162 335 R HN 0.603 nan 8.270 nan 0.000 0.465 336 P HA 0.418 nan 4.420 nan 0.000 0.272 336 P C -0.865 176.347 177.300 -0.146 0.000 1.240 336 P CA -0.483 62.545 63.100 -0.120 0.000 0.791 336 P CB 0.194 31.898 31.700 0.007 0.000 0.978 337 F N -0.411 119.542 119.950 0.005 0.000 2.382 337 F HA 0.321 4.837 4.527 -0.017 0.000 0.331 337 F C 1.427 177.225 175.800 -0.005 0.000 1.121 337 F CA -0.291 57.709 58.000 -0.000 0.000 1.183 337 F CB 0.395 39.392 39.000 -0.006 0.000 1.207 337 F HN 0.225 nan 8.300 nan 0.000 0.555 338 S N 0.103 115.918 115.700 0.192 0.000 2.713 338 S HA 0.269 4.721 4.470 -0.031 0.000 0.283 338 S C 0.934 175.592 174.600 0.096 0.000 1.161 338 S CA -0.646 57.617 58.200 0.104 0.000 0.999 338 S CB 1.461 64.700 63.200 0.065 0.000 1.039 338 S HN 0.790 nan 8.310 nan 0.000 0.548 339 E N 0.634 120.864 120.200 0.050 0.000 2.085 339 E HA -0.166 4.165 4.350 -0.031 0.000 0.194 339 E C 2.056 178.674 176.600 0.030 0.000 0.994 339 E CA 1.322 57.737 56.400 0.025 0.000 0.801 339 E CB -0.537 29.170 29.700 0.012 0.000 0.743 339 E HN 0.808 nan 8.360 nan 0.000 0.453 340 A N 0.627 123.469 122.820 0.036 0.000 1.929 340 A HA -0.152 4.149 4.320 -0.031 0.000 0.216 340 A C 2.298 179.916 177.584 0.057 0.000 1.176 340 A CA 1.770 53.829 52.037 0.037 0.000 0.628 340 A CB -0.575 18.441 19.000 0.027 0.000 0.816 340 A HN 0.437 nan 8.150 nan 0.000 0.444 341 S N -0.697 115.055 115.700 0.086 0.000 2.387 341 S HA -0.138 4.313 4.470 -0.031 0.000 0.226 341 S C 2.090 176.784 174.600 0.158 0.000 1.026 341 S CA 1.428 59.704 58.200 0.127 0.000 0.972 341 S CB -0.525 62.766 63.200 0.151 0.000 0.814 341 S HN 0.542 nan 8.310 nan 0.000 0.477 342 M N 0.453 120.127 119.600 0.123 0.000 2.099 342 M HA -0.007 4.455 4.480 -0.031 0.000 0.262 342 M C 1.990 178.239 176.300 -0.085 0.000 1.067 342 M CA 1.528 56.785 55.300 -0.072 0.000 1.124 342 M CB -0.230 32.220 32.600 -0.251 0.000 1.353 342 M HN 0.241 nan 8.290 nan 0.000 0.410 343 M N -0.004 119.580 119.600 -0.026 0.000 2.213 343 M HA -0.058 4.403 4.480 -0.031 0.000 0.263 343 M C 2.264 178.590 176.300 0.043 0.000 1.062 343 M CA 1.624 56.926 55.300 0.003 0.000 1.105 343 M CB -2.035 30.584 32.600 0.032 0.000 1.385 343 M HN 0.477 nan 8.290 nan 0.000 0.417 344 G N 0.118 108.958 108.800 0.066 0.000 2.421 344 G HA2 -0.154 3.788 3.960 -0.031 0.000 0.216 344 G HA3 -0.154 3.788 3.960 -0.031 0.000 0.216 344 G C 1.730 176.690 174.900 0.099 0.000 1.171 344 G CA 0.368 45.538 45.100 0.115 0.000 0.775 344 G HN 0.370 nan 8.290 nan 0.000 0.543 345 L N -0.131 121.123 121.223 0.051 0.000 2.017 345 L HA -0.002 4.319 4.340 -0.031 0.000 0.208 345 L C 2.972 179.811 176.870 -0.052 0.000 1.073 345 L CA 0.776 55.625 54.840 0.015 0.000 0.745 345 L CB -0.356 41.723 42.059 0.034 0.000 0.894 345 L HN 0.212 nan 8.230 nan 0.000 0.432 346 L N -0.684 120.475 121.223 -0.107 0.000 2.056 346 L HA -0.184 4.138 4.340 -0.031 0.000 0.207 346 L C 2.777 179.616 176.870 -0.052 0.000 1.078 346 L CA 1.818 56.574 54.840 -0.140 0.000 0.749 346 L CB -0.985 40.944 42.059 -0.217 0.000 0.901 346 L HN 0.459 nan 8.230 nan 0.000 0.433 347 T N -3.371 111.177 114.554 -0.009 0.000 2.867 347 T HA -0.184 4.147 4.350 -0.031 0.000 0.268 347 T C 1.755 176.291 174.700 -0.273 0.000 1.057 347 T CA 1.243 63.339 62.100 -0.007 0.000 1.136 347 T CB -0.495 68.474 68.868 0.168 0.000 0.874 347 T HN 0.308 nan 8.240 nan 0.000 0.466 348 N N 1.136 119.659 118.700 -0.295 0.000 2.084 348 N HA -0.103 4.619 4.740 -0.031 0.000 0.190 348 N C 1.994 177.308 175.510 -0.327 0.000 1.030 348 N CA 1.411 54.129 53.050 -0.553 0.000 0.849 348 N CB -0.351 38.036 38.487 -0.165 0.000 1.012 348 N HN 0.373 nan 8.380 nan 0.000 0.423 349 L N 1.543 122.675 121.223 -0.151 0.000 1.994 349 L HA -0.035 4.286 4.340 -0.031 0.000 0.208 349 L C 2.497 179.337 176.870 -0.050 0.000 1.071 349 L CA 2.103 56.904 54.840 -0.065 0.000 0.745 349 L CB -1.070 40.984 42.059 -0.008 0.000 0.892 349 L HN 0.213 nan 8.230 nan 0.000 0.431 350 A N -0.870 121.929 122.820 -0.036 0.000 1.908 350 A HA -0.317 3.984 4.320 -0.031 0.000 0.218 350 A C 2.084 179.642 177.584 -0.045 0.000 1.181 350 A CA 2.092 54.142 52.037 0.021 0.000 0.627 350 A CB -1.135 17.922 19.000 0.094 0.000 0.818 350 A HN 0.613 nan 8.150 nan 0.000 0.445 351 D N -1.020 119.278 120.400 -0.169 0.000 2.117 351 D HA -0.140 4.481 4.640 -0.031 0.000 0.197 351 D C 2.225 178.459 176.300 -0.110 0.000 0.987 351 D CA 1.407 55.289 54.000 -0.196 0.000 0.829 351 D CB -0.062 40.493 40.800 -0.408 0.000 0.961 351 D HN 0.443 nan 8.370 nan 0.000 0.460 352 R N -0.000 120.446 120.500 -0.090 0.000 2.090 352 R HA -0.019 4.302 4.340 -0.031 0.000 0.228 352 R C 2.295 178.662 176.300 0.112 0.000 1.110 352 R CA 1.013 57.120 56.100 0.012 0.000 0.973 352 R CB -0.110 30.209 30.300 0.032 0.000 0.869 352 R HN 0.342 nan 8.270 nan 0.000 0.440 353 E N 0.746 120.995 120.200 0.083 0.000 2.110 353 E HA -0.173 4.159 4.350 -0.031 0.000 0.193 353 E C 1.990 178.659 176.600 0.115 0.000 0.988 353 E CA 0.910 57.379 56.400 0.115 0.000 0.804 353 E CB -0.051 29.692 29.700 0.071 0.000 0.745 353 E HN 0.301 nan 8.360 nan 0.000 0.458 354 L N 0.468 121.726 121.223 0.058 0.000 2.083 354 L HA -0.183 4.138 4.340 -0.031 0.000 0.209 354 L C 2.426 179.313 176.870 0.029 0.000 1.083 354 L CA 0.652 55.512 54.840 0.034 0.000 0.752 354 L CB -0.358 41.662 42.059 -0.065 0.000 0.899 354 L HN 0.061 nan 8.230 nan 0.000 0.433 355 V N -0.944 118.969 119.914 -0.001 0.000 2.343 355 V HA -0.295 3.806 4.120 -0.031 0.000 0.247 355 V C 2.455 178.505 176.094 -0.073 0.000 1.051 355 V CA 1.627 63.888 62.300 -0.064 0.000 1.036 355 V CB -0.767 30.972 31.823 -0.139 0.000 0.654 355 V HN 0.473 nan 8.190 nan 0.000 0.451 356 H N -1.159 117.937 119.070 0.043 0.000 2.428 356 H HA -0.041 4.495 4.556 -0.033 0.000 0.296 356 H C 2.216 177.610 175.328 0.110 0.000 1.062 356 H CA 1.780 57.867 56.048 0.065 0.000 1.350 356 H CB -0.005 29.784 29.762 0.045 0.000 1.403 356 H HN 0.377 nan 8.280 nan 0.000 0.533 357 M N 0.529 120.253 119.600 0.206 0.000 2.132 357 M HA -0.129 4.333 4.480 -0.031 0.000 0.263 357 M C 2.068 178.531 176.300 0.272 0.000 1.065 357 M CA 1.366 56.805 55.300 0.231 0.000 1.122 357 M CB -0.081 32.615 32.600 0.160 0.000 1.365 357 M HN 0.104 nan 8.290 nan 0.000 0.411 358 I N 0.672 121.329 120.570 0.145 0.000 2.208 358 I HA -0.357 3.794 4.170 -0.031 0.000 0.245 358 I C 1.949 178.104 176.117 0.063 0.000 1.097 358 I CA 1.229 62.580 61.300 0.086 0.000 1.363 358 I CB -0.680 37.352 38.000 0.054 0.000 1.051 358 I HN 0.420 nan 8.210 nan 0.000 0.413 359 N N -0.337 118.415 118.700 0.087 0.000 2.354 359 N HA -0.186 4.535 4.740 -0.031 0.000 0.179 359 N C 1.581 177.149 175.510 0.097 0.000 1.021 359 N CA 1.035 54.129 53.050 0.073 0.000 0.887 359 N CB -0.136 38.390 38.487 0.065 0.000 0.974 359 N HN 0.519 nan 8.380 nan 0.000 0.437 360 W N 2.379 123.659 121.300 -0.033 0.000 2.409 360 W HA 0.035 4.678 4.660 -0.028 0.000 0.299 360 W C 2.253 178.687 176.519 -0.142 0.000 1.203 360 W CA 1.561 58.872 57.345 -0.056 0.000 1.298 360 W CB -0.360 29.074 29.460 -0.044 0.000 1.127 360 W HN -0.015 nan 8.180 nan 0.000 0.528 361 A N 1.216 123.760 122.820 -0.460 0.000 1.908 361 A HA -0.250 4.052 4.320 -0.031 0.000 0.218 361 A C 1.936 179.002 177.584 -0.863 0.000 1.181 361 A CA 2.152 53.527 52.037 -1.103 0.000 0.627 361 A CB -0.793 17.589 19.000 -1.029 0.000 0.818 361 A HN 0.439 nan 8.150 nan 0.000 0.445 362 K N -0.649 119.544 120.400 -0.346 0.000 2.280 362 K HA -0.096 4.206 4.320 -0.031 0.000 0.202 362 K C 1.713 178.255 176.600 -0.097 0.000 1.047 362 K CA 1.237 57.498 56.287 -0.044 0.000 0.942 362 K CB -0.112 32.404 32.500 0.027 0.000 0.739 362 K HN 0.464 nan 8.250 nan 0.000 0.457 363 R N 0.445 120.803 120.500 -0.237 0.000 2.334 363 R HA 0.110 4.432 4.340 -0.031 0.000 0.216 363 R C -0.026 176.113 176.300 -0.268 0.000 0.905 363 R CA -0.072 55.913 56.100 -0.191 0.000 1.064 363 R CB 0.457 30.676 30.300 -0.135 0.000 1.046 363 R HN -0.105 nan 8.270 nan 0.000 0.508 364 V N 4.099 123.749 119.914 -0.441 0.000 2.427 364 V HA 0.124 4.226 4.120 -0.031 0.000 0.268 364 V C -2.096 173.908 176.094 -0.149 0.000 1.046 364 V CA -1.921 60.135 62.300 -0.407 0.000 0.970 364 V CB 0.965 32.384 31.823 -0.673 0.000 1.001 364 V HN -0.032 nan 8.190 nan 0.000 0.476 365 P HA 0.061 nan 4.420 nan 0.000 0.257 365 P C 1.028 178.347 177.300 0.032 0.000 1.162 365 P CA 1.803 64.889 63.100 -0.022 0.000 0.762 365 P CB 0.211 31.890 31.700 -0.034 0.000 0.753 366 G N 2.942 111.803 108.800 0.102 0.000 2.317 366 G HA2 -0.377 3.564 3.960 -0.031 0.000 0.227 366 G HA3 -0.377 3.564 3.960 -0.031 0.000 0.227 366 G C 0.948 175.983 174.900 0.224 0.000 1.042 366 G CA 0.170 45.412 45.100 0.237 0.000 0.623 366 G HN 0.495 nan 8.290 nan 0.000 0.509 367 F N 2.335 122.285 119.950 -0.000 0.000 2.161 367 F HA -0.055 4.453 4.527 -0.031 0.000 0.300 367 F C 2.791 178.577 175.800 -0.023 0.000 1.089 367 F CA 3.024 61.006 58.000 -0.029 0.000 1.282 367 F CB -0.012 38.917 39.000 -0.119 0.000 1.010 367 F HN 0.446 nan 8.300 nan 0.000 0.485 368 V N -2.676 117.290 119.914 0.087 0.000 2.626 368 V HA -0.195 3.906 4.120 -0.031 0.000 0.252 368 V C 1.523 177.567 176.094 -0.084 0.000 1.067 368 V CA 1.997 64.298 62.300 0.002 0.000 1.081 368 V CB -0.892 30.950 31.823 0.031 0.000 0.686 368 V HN 0.159 nan 8.190 nan 0.000 0.468 369 D N 0.796 121.140 120.400 -0.094 0.000 2.348 369 D HA 0.163 4.785 4.640 -0.031 0.000 0.216 369 D C 0.853 177.014 176.300 -0.232 0.000 0.970 369 D CA 0.583 54.468 54.000 -0.192 0.000 0.889 369 D CB -0.161 40.432 40.800 -0.345 0.000 0.912 369 D HN 0.472 nan 8.370 nan 0.000 0.524 370 L N 0.495 121.582 121.223 -0.228 0.000 2.439 370 L HA 0.247 4.568 4.340 -0.031 0.000 0.259 370 L C 1.175 177.932 176.870 -0.189 0.000 1.129 370 L CA -0.769 53.938 54.840 -0.221 0.000 0.803 370 L CB 0.818 42.697 42.059 -0.298 0.000 1.161 370 L HN -0.092 nan 8.230 nan 0.000 0.462 371 T N -1.580 112.900 114.554 -0.123 0.000 2.860 371 T HA 0.101 4.432 4.350 -0.031 0.000 0.299 371 T C 0.932 175.592 174.700 -0.066 0.000 1.045 371 T CA -0.635 61.422 62.100 -0.072 0.000 1.071 371 T CB 0.977 69.830 68.868 -0.025 0.000 0.985 371 T HN 0.452 nan 8.240 nan 0.000 0.537 372 L N 0.842 122.049 121.223 -0.027 0.000 2.079 372 L HA -0.116 4.205 4.340 -0.031 0.000 0.210 372 L C 2.578 179.460 176.870 0.021 0.000 1.081 372 L CA 1.963 56.796 54.840 -0.011 0.000 0.752 372 L CB -1.335 40.731 42.059 0.011 0.000 0.896 372 L HN 0.978 nan 8.230 nan 0.000 0.433 373 H N -0.620 118.431 119.070 -0.031 0.000 2.353 373 H HA -0.150 4.389 4.556 -0.029 0.000 0.300 373 H C 1.542 176.877 175.328 0.011 0.000 1.090 373 H CA 1.973 58.016 56.048 -0.010 0.000 1.327 373 H CB 0.118 29.864 29.762 -0.025 0.000 1.383 373 H HN 0.408 nan 8.280 nan 0.000 0.508 374 D N 0.578 121.050 120.400 0.120 0.000 2.117 374 D HA -0.121 4.500 4.640 -0.031 0.000 0.198 374 D C 2.402 178.698 176.300 -0.007 0.000 0.982 374 D CA 0.698 54.748 54.000 0.083 0.000 0.828 374 D CB -0.248 40.573 40.800 0.036 0.000 0.967 374 D HN 0.520 nan 8.370 nan 0.000 0.464 375 Q N 0.417 120.127 119.800 -0.149 0.000 2.061 375 Q HA -0.123 4.198 4.340 -0.031 0.000 0.204 375 Q C 2.432 178.504 176.000 0.120 0.000 0.984 375 Q CA 1.008 56.687 55.803 -0.207 0.000 0.846 375 Q CB -0.056 28.501 28.738 -0.301 0.000 0.902 375 Q HN 0.126 nan 8.270 nan 0.000 0.421 376 V N 0.170 120.112 119.914 0.047 0.000 2.287 376 V HA -0.302 3.799 4.120 -0.031 0.000 0.248 376 V C 2.139 178.267 176.094 0.057 0.000 1.053 376 V CA 2.327 64.654 62.300 0.045 0.000 1.027 376 V CB -0.677 31.123 31.823 -0.038 0.000 0.646 376 V HN 0.448 nan 8.190 nan 0.000 0.447 377 H N 0.010 119.027 119.070 -0.088 0.000 2.321 377 H HA -0.128 4.410 4.556 -0.029 0.000 0.300 377 H C 2.040 177.400 175.328 0.054 0.000 1.087 377 H CA 2.031 58.043 56.048 -0.060 0.000 1.319 377 H CB -0.299 29.406 29.762 -0.095 0.000 1.379 377 H HN 0.321 nan 8.280 nan 0.000 0.501 378 L N -0.406 120.834 121.223 0.029 0.000 2.046 378 L HA -0.172 4.150 4.340 -0.031 0.000 0.208 378 L C 2.584 179.522 176.870 0.113 0.000 1.077 378 L CA 1.096 55.968 54.840 0.054 0.000 0.747 378 L CB -0.416 41.794 42.059 0.252 0.000 0.896 378 L HN 0.310 nan 8.230 nan 0.000 0.432 379 L N -0.612 120.728 121.223 0.196 0.000 2.056 379 L HA -0.184 4.138 4.340 -0.031 0.000 0.207 379 L C 2.520 179.548 176.870 0.262 0.000 1.078 379 L CA 1.188 56.161 54.840 0.222 0.000 0.749 379 L CB -0.388 41.800 42.059 0.216 0.000 0.901 379 L HN 0.265 nan 8.230 nan 0.000 0.433 380 E N -0.839 119.462 120.200 0.170 0.000 2.153 380 E HA -0.219 4.113 4.350 -0.031 0.000 0.194 380 E C 2.265 179.018 176.600 0.255 0.000 0.988 380 E CA 1.416 57.948 56.400 0.220 0.000 0.811 380 E CB -0.098 29.619 29.700 0.027 0.000 0.746 380 E HN 0.549 nan 8.360 nan 0.000 0.466 381 C N -0.039 119.284 119.300 0.038 0.000 2.475 381 C HA 0.101 4.542 4.460 -0.031 0.000 0.279 381 C C 2.536 177.585 174.990 0.098 0.000 1.322 381 C CA 0.739 59.778 59.018 0.034 0.000 1.734 381 C CB -0.349 27.292 27.740 -0.166 0.000 2.005 381 C HN 0.456 nan 8.230 nan 0.000 0.495 382 A N 0.593 123.476 122.820 0.104 0.000 2.303 382 A HA 0.088 4.389 4.320 -0.031 0.000 0.217 382 A C 1.867 179.496 177.584 0.076 0.000 1.205 382 A CA 0.123 52.199 52.037 0.066 0.000 0.875 382 A CB -0.646 18.409 19.000 0.093 0.000 0.910 382 A HN 0.828 nan 8.150 nan 0.000 0.501 383 W N -0.303 121.050 121.300 0.088 0.000 2.304 383 W HA -0.261 4.389 4.660 -0.018 0.000 0.315 383 W C 1.169 177.717 176.519 0.048 0.000 1.233 383 W CA 1.455 58.844 57.345 0.072 0.000 1.261 383 W CB -1.172 28.337 29.460 0.083 0.000 1.150 383 W HN 0.296 nan 8.180 nan 0.000 0.494 384 L N 1.870 122.590 121.223 -0.838 0.000 2.093 384 L HA -0.086 4.236 4.340 -0.031 0.000 0.208 384 L C 2.593 179.281 176.870 -0.303 0.000 1.085 384 L CA 2.064 56.444 54.840 -0.766 0.000 0.755 384 L CB -0.980 40.361 42.059 -1.196 0.000 0.904 384 L HN 0.009 nan 8.230 nan 0.000 0.435 385 E N -0.484 119.572 120.200 -0.239 0.000 2.077 385 E HA -0.234 4.098 4.350 -0.031 0.000 0.193 385 E C 2.242 178.815 176.600 -0.046 0.000 0.989 385 E CA 1.684 58.020 56.400 -0.106 0.000 0.800 385 E CB -0.189 29.471 29.700 -0.066 0.000 0.746 385 E HN 0.540 nan 8.360 nan 0.000 0.452 386 I N 0.848 121.399 120.570 -0.031 0.000 2.315 386 I HA -0.260 3.892 4.170 -0.031 0.000 0.248 386 I C 2.265 178.362 176.117 -0.033 0.000 1.117 386 I CA 0.816 62.089 61.300 -0.046 0.000 1.404 386 I CB -0.106 37.872 38.000 -0.037 0.000 1.071 386 I HN 0.118 nan 8.210 nan 0.000 0.419 387 L N -0.287 120.947 121.223 0.017 0.000 2.027 387 L HA -0.224 4.097 4.340 -0.031 0.000 0.206 387 L C 2.650 179.529 176.870 0.014 0.000 1.074 387 L CA 1.511 56.377 54.840 0.044 0.000 0.745 387 L CB -0.406 41.728 42.059 0.125 0.000 0.898 387 L HN 0.270 nan 8.230 nan 0.000 0.433 388 M N -0.743 118.853 119.600 -0.006 0.000 2.117 388 M HA -0.255 4.206 4.480 -0.031 0.000 0.262 388 M C 2.366 178.689 176.300 0.038 0.000 1.065 388 M CA 1.818 57.113 55.300 -0.010 0.000 1.114 388 M CB -0.331 32.255 32.600 -0.023 0.000 1.361 388 M HN 0.233 nan 8.290 nan 0.000 0.408 389 I N 0.208 120.832 120.570 0.089 0.000 2.394 389 I HA -0.148 4.003 4.170 -0.031 0.000 0.251 389 I C 2.207 178.496 176.117 0.286 0.000 1.136 389 I CA 1.194 62.625 61.300 0.219 0.000 1.425 389 I CB -0.278 37.853 38.000 0.219 0.000 1.079 389 I HN 0.279 nan 8.210 nan 0.000 0.425 390 G N 0.920 109.833 108.800 0.188 0.000 2.402 390 G HA2 -0.273 3.668 3.960 -0.031 0.000 0.216 390 G HA3 -0.273 3.668 3.960 -0.031 0.000 0.216 390 G C 1.540 176.468 174.900 0.047 0.000 1.162 390 G CA 0.723 45.934 45.100 0.186 0.000 0.777 390 G HN 0.384 nan 8.290 nan 0.000 0.539 391 L N 0.921 122.123 121.223 -0.034 0.000 2.046 391 L HA 0.027 4.348 4.340 -0.031 0.000 0.208 391 L C 2.820 179.592 176.870 -0.163 0.000 1.077 391 L CA 1.439 56.170 54.840 -0.183 0.000 0.747 391 L CB -0.539 41.341 42.059 -0.299 0.000 0.896 391 L HN 0.065 nan 8.230 nan 0.000 0.432 392 V N -0.704 119.190 119.914 -0.033 0.000 2.407 392 V HA -0.301 3.801 4.120 -0.031 0.000 0.248 392 V C 2.194 178.325 176.094 0.061 0.000 1.055 392 V CA 2.088 64.413 62.300 0.042 0.000 1.049 392 V CB -0.943 31.008 31.823 0.214 0.000 0.662 392 V HN 0.755 nan 8.190 nan 0.000 0.455 393 W N 1.339 122.519 121.300 -0.201 0.000 2.379 393 W HA -0.158 4.481 4.660 -0.036 0.000 0.307 393 W C 2.511 178.814 176.519 -0.360 0.000 1.200 393 W CA 1.399 58.467 57.345 -0.462 0.000 1.297 393 W CB -0.182 28.597 29.460 -1.136 0.000 1.140 393 W HN 0.168 nan 8.180 nan 0.000 0.507 394 R N 0.206 120.484 120.500 -0.371 0.000 2.152 394 R HA -0.088 4.233 4.340 -0.031 0.000 0.232 394 R C 2.115 178.226 176.300 -0.316 0.000 1.117 394 R CA 1.639 57.497 56.100 -0.403 0.000 0.981 394 R CB -0.474 29.675 30.300 -0.251 0.000 0.870 394 R HN 0.037 nan 8.270 nan 0.000 0.451 395 S N 0.521 116.066 115.700 -0.259 0.000 2.558 395 S HA 0.087 4.538 4.470 -0.031 0.000 0.217 395 S C 1.642 176.170 174.600 -0.120 0.000 0.975 395 S CA 0.108 58.213 58.200 -0.158 0.000 0.912 395 S CB 0.128 63.205 63.200 -0.206 0.000 0.776 395 S HN 0.214 nan 8.310 nan 0.000 0.526 396 M N 1.820 121.282 119.600 -0.231 0.000 2.088 396 M HA -0.225 4.237 4.480 -0.031 0.000 0.256 396 M C 2.511 178.682 176.300 -0.215 0.000 1.071 396 M CA 2.226 57.395 55.300 -0.218 0.000 1.097 396 M CB -0.619 31.761 32.600 -0.367 0.000 1.315 396 M HN 0.542 nan 8.290 nan 0.000 0.406 397 E N -0.482 119.537 120.200 -0.302 0.000 2.512 397 E HA -0.067 4.264 4.350 -0.031 0.000 0.195 397 E C -0.319 175.958 176.600 -0.537 0.000 1.083 397 E CA 0.548 56.711 56.400 -0.396 0.000 0.873 397 E CB -1.008 28.407 29.700 -0.476 0.000 0.897 397 E HN 0.718 nan 8.360 nan 0.000 0.514 398 H N 0.037 119.014 119.070 -0.155 0.000 2.340 398 H HA 0.322 4.860 4.556 -0.031 0.000 0.233 398 H C -2.686 172.582 175.328 -0.101 0.000 1.435 398 H CA -2.447 53.530 56.048 -0.120 0.000 1.389 398 H CB 0.684 30.370 29.762 -0.127 0.000 1.491 398 H HN 0.137 nan 8.280 nan 0.000 0.518 399 P HA -0.044 nan 4.420 nan 0.000 0.261 399 P C 1.225 178.520 177.300 -0.008 0.000 1.173 399 P CA 1.524 64.607 63.100 -0.029 0.000 0.760 399 P CB 0.676 32.352 31.700 -0.040 0.000 0.783 400 G N 0.337 109.127 108.800 -0.016 0.000 2.212 400 G HA2 -0.232 3.710 3.960 -0.031 0.000 0.266 400 G HA3 -0.232 3.710 3.960 -0.031 0.000 0.266 400 G C 0.293 175.188 174.900 -0.008 0.000 0.978 400 G CA 0.651 45.747 45.100 -0.006 0.000 0.632 400 G HN 0.901 nan 8.290 nan 0.000 0.537 401 K N -0.262 120.126 120.400 -0.021 0.000 2.395 401 K HA 0.914 5.216 4.320 -0.031 0.000 0.247 401 K C -0.557 175.959 176.600 -0.140 0.000 0.973 401 K CA -0.496 55.760 56.287 -0.051 0.000 0.828 401 K CB 1.429 33.914 32.500 -0.025 0.000 1.272 401 K HN 0.668 nan 8.250 nan 0.000 0.439 402 L N 2.033 123.124 121.223 -0.221 0.000 2.280 402 L HA 0.424 4.745 4.340 -0.031 0.000 0.287 402 L C -0.416 176.221 176.870 -0.387 0.000 1.023 402 L CA -1.111 53.483 54.840 -0.411 0.000 0.819 402 L CB 1.626 43.273 42.059 -0.688 0.000 1.212 402 L HN 0.664 nan 8.230 nan 0.000 0.420 403 L N 3.682 124.657 121.223 -0.414 0.000 2.387 403 L HA 0.212 4.534 4.340 -0.031 0.000 0.267 403 L C 0.563 177.236 176.870 -0.328 0.000 1.197 403 L CA 0.481 55.110 54.840 -0.352 0.000 1.070 403 L CB -0.215 41.598 42.059 -0.410 0.000 1.349 403 L HN 0.405 nan 8.230 nan 0.000 0.422 404 F N 2.425 122.260 119.950 -0.192 0.000 2.216 404 F HA 0.095 4.591 4.527 -0.052 0.000 0.300 404 F C 1.431 177.142 175.800 -0.148 0.000 1.085 404 F CA 1.060 58.969 58.000 -0.152 0.000 1.326 404 F CB -0.106 38.819 39.000 -0.124 0.000 1.027 404 F HN 0.555 nan 8.300 nan 0.000 0.497 405 A N -1.902 120.917 122.820 -0.001 0.000 2.612 405 A HA 0.492 4.794 4.320 -0.031 0.000 0.293 405 A C -2.115 175.356 177.584 -0.189 0.000 1.075 405 A CA -1.075 50.885 52.037 -0.129 0.000 0.680 405 A CB 0.347 19.304 19.000 -0.072 0.000 1.279 405 A HN -0.161 nan 8.150 nan 0.000 0.411 406 P HA -0.156 nan 4.420 nan 0.000 0.217 406 P C 0.778 178.046 177.300 -0.054 0.000 1.148 406 P CA 1.869 64.822 63.100 -0.245 0.000 0.828 406 P CB 0.084 31.546 31.700 -0.397 0.000 0.783 407 N N -1.051 117.669 118.700 0.033 0.000 2.268 407 N HA 0.066 4.787 4.740 -0.031 0.000 0.204 407 N C -0.167 175.408 175.510 0.109 0.000 1.124 407 N CA 0.085 53.224 53.050 0.148 0.000 0.838 407 N CB -0.055 38.612 38.487 0.302 0.000 0.994 407 N HN 0.111 nan 8.380 nan 0.000 0.489 408 L N 0.924 122.183 121.223 0.060 0.000 2.514 408 L HA 0.440 4.762 4.340 -0.031 0.000 0.257 408 L C -1.713 175.200 176.870 0.071 0.000 1.101 408 L CA -0.713 54.183 54.840 0.093 0.000 0.911 408 L CB 1.202 43.328 42.059 0.112 0.000 1.162 408 L HN 0.023 nan 8.230 nan 0.000 0.477 409 L N 4.469 125.712 121.223 0.033 0.000 2.277 409 L HA 0.607 4.928 4.340 -0.031 0.000 0.284 409 L C -1.179 175.719 176.870 0.048 0.000 1.028 409 L CA 0.012 54.836 54.840 -0.027 0.000 0.835 409 L CB 0.855 42.842 42.059 -0.121 0.000 1.215 409 L HN 0.440 nan 8.230 nan 0.000 0.425 410 L N 3.397 124.673 121.223 0.088 0.000 2.344 410 L HA 0.740 5.061 4.340 -0.031 0.000 0.272 410 L C 0.530 177.455 176.870 0.091 0.000 1.035 410 L CA -0.392 54.524 54.840 0.126 0.000 0.807 410 L CB 1.454 43.630 42.059 0.195 0.000 1.237 410 L HN 0.635 nan 8.230 nan 0.000 0.442 411 D N -0.053 120.430 120.400 0.139 0.000 2.326 411 D HA 0.349 4.971 4.640 -0.031 0.000 0.248 411 D C 0.974 177.413 176.300 0.232 0.000 1.001 411 D CA -0.370 53.706 54.000 0.127 0.000 0.961 411 D CB 0.967 41.827 40.800 0.099 0.000 1.183 411 D HN 0.748 nan 8.370 nan 0.000 0.502 412 R N -0.365 120.260 120.500 0.210 0.000 2.127 412 R HA -0.156 4.166 4.340 -0.031 0.000 0.238 412 R C 1.427 177.826 176.300 0.164 0.000 1.134 412 R CA 2.100 58.368 56.100 0.280 0.000 0.975 412 R CB -0.524 29.877 30.300 0.167 0.000 0.865 412 R HN 0.596 nan 8.270 nan 0.000 0.447 413 N N 0.723 119.490 118.700 0.113 0.000 2.166 413 N HA -0.179 4.543 4.740 -0.031 0.000 0.186 413 N C 1.664 177.206 175.510 0.054 0.000 1.019 413 N CA 1.391 54.480 53.050 0.065 0.000 0.856 413 N CB -0.076 38.449 38.487 0.063 0.000 0.993 413 N HN 0.455 nan 8.380 nan 0.000 0.426 414 Q N -0.183 119.677 119.800 0.101 0.000 2.436 414 Q HA -0.016 4.306 4.340 -0.031 0.000 0.209 414 Q C 1.973 177.940 176.000 -0.055 0.000 0.965 414 Q CA 0.594 56.445 55.803 0.081 0.000 0.910 414 Q CB 0.144 28.968 28.738 0.143 0.000 0.980 414 Q HN 0.393 nan 8.270 nan 0.000 0.491 415 G N 0.681 109.394 108.800 -0.145 0.000 2.650 415 G HA2 -0.080 3.861 3.960 -0.031 0.000 0.214 415 G HA3 -0.080 3.861 3.960 -0.031 0.000 0.214 415 G C 0.397 175.030 174.900 -0.445 0.000 1.136 415 G CA -0.008 44.651 45.100 -0.735 0.000 0.789 415 G HN 0.133 nan 8.290 nan 0.000 0.536 419 E N 1.611 121.822 120.200 0.018 0.000 2.417 419 E HA 0.448 4.779 4.350 -0.031 0.000 0.261 419 E C 1.510 178.195 176.600 0.142 0.000 1.000 419 E CA 0.671 57.094 56.400 0.039 0.000 0.919 419 E CB 0.431 30.145 29.700 0.024 0.000 0.955 419 E HN 2.576 nan 8.360 nan 0.000 0.455 420 G N 1.631 110.470 108.800 0.064 0.000 2.205 420 G HA2 -0.316 3.626 3.960 -0.031 0.000 0.261 420 G HA3 -0.316 3.626 3.960 -0.031 0.000 0.261 420 G C 1.254 176.043 174.900 -0.185 0.000 0.980 420 G CA 1.199 46.340 45.100 0.068 0.000 0.632 420 G HN 0.959 nan 8.290 nan 0.000 0.533 421 M N 0.629 120.069 119.600 -0.265 0.000 2.236 421 M HA 0.356 4.818 4.480 -0.031 0.000 0.266 421 M C 2.384 178.419 176.300 -0.441 0.000 1.070 421 M CA 2.138 57.146 55.300 -0.486 0.000 1.137 421 M CB -0.383 31.911 32.600 -0.509 0.000 1.378 421 M HN 0.502 nan 8.290 nan 0.000 0.426 422 V N 1.008 120.717 119.914 -0.341 0.000 2.469 422 V HA -0.264 3.837 4.120 -0.031 0.000 0.251 422 V C 2.276 178.332 176.094 -0.063 0.000 1.064 422 V CA 2.804 64.972 62.300 -0.220 0.000 1.066 422 V CB -0.942 30.804 31.823 -0.128 0.000 0.667 422 V HN 0.683 nan 8.190 nan 0.000 0.461 423 E N -0.151 120.008 120.200 -0.069 0.000 2.077 423 E HA -0.222 4.110 4.350 -0.031 0.000 0.193 423 E C 1.899 178.508 176.600 0.015 0.000 0.989 423 E CA 1.866 58.255 56.400 -0.017 0.000 0.800 423 E CB -0.671 29.015 29.700 -0.024 0.000 0.746 423 E HN 0.794 nan 8.360 nan 0.000 0.452 424 I N -1.082 119.481 120.570 -0.011 0.000 2.353 424 I HA -0.076 4.075 4.170 -0.031 0.000 0.248 424 I C 2.529 178.767 176.117 0.201 0.000 1.119 424 I CA 0.990 62.321 61.300 0.052 0.000 1.417 424 I CB -0.231 37.763 38.000 -0.010 0.000 1.078 424 I HN 0.254 nan 8.210 nan 0.000 0.421 425 F N 1.306 121.232 119.950 -0.040 0.000 2.171 425 F HA -0.268 4.225 4.527 -0.056 0.000 0.300 425 F C 2.316 178.104 175.800 -0.020 0.000 1.090 425 F CA 0.778 58.771 58.000 -0.013 0.000 1.293 425 F CB -0.159 38.843 39.000 0.003 0.000 1.013 425 F HN 0.140 nan 8.300 nan 0.000 0.486 426 D N 0.130 120.636 120.400 0.177 0.000 2.117 426 D HA -0.177 4.445 4.640 -0.031 0.000 0.197 426 D C 2.250 178.576 176.300 0.043 0.000 0.987 426 D CA 1.272 55.322 54.000 0.084 0.000 0.829 426 D CB -0.305 40.531 40.800 0.060 0.000 0.961 426 D HN 0.274 nan 8.370 nan 0.000 0.460 427 M N -0.096 119.535 119.600 0.051 0.000 2.132 427 M HA -0.096 4.365 4.480 -0.031 0.000 0.263 427 M C 2.313 178.613 176.300 -0.001 0.000 1.065 427 M CA 0.944 56.265 55.300 0.035 0.000 1.122 427 M CB -0.213 32.428 32.600 0.069 0.000 1.365 427 M HN -0.007 nan 8.290 nan 0.000 0.411 428 L N 0.057 121.277 121.223 -0.005 0.000 2.042 428 L HA -0.233 4.088 4.340 -0.031 0.000 0.210 428 L C 2.362 179.180 176.870 -0.086 0.000 1.076 428 L CA 1.182 55.987 54.840 -0.059 0.000 0.749 428 L CB -0.597 41.396 42.059 -0.109 0.000 0.893 428 L HN 0.336 nan 8.230 nan 0.000 0.432 429 L N -0.730 120.450 121.223 -0.071 0.000 2.093 429 L HA -0.178 4.143 4.340 -0.031 0.000 0.208 429 L C 2.830 179.659 176.870 -0.069 0.000 1.085 429 L CA 1.055 55.852 54.840 -0.072 0.000 0.755 429 L CB -0.653 41.382 42.059 -0.040 0.000 0.904 429 L HN 0.247 nan 8.230 nan 0.000 0.435 430 A N -0.538 122.243 122.820 -0.064 0.000 1.930 430 A HA -0.173 4.128 4.320 -0.031 0.000 0.217 430 A C 2.332 179.829 177.584 -0.145 0.000 1.175 430 A CA 2.165 54.149 52.037 -0.088 0.000 0.627 430 A CB -0.763 18.192 19.000 -0.074 0.000 0.815 430 A HN 0.372 nan 8.150 nan 0.000 0.443 431 T N -0.735 113.723 114.554 -0.160 0.000 2.821 431 T HA -0.105 4.227 4.350 -0.031 0.000 0.267 431 T C 2.249 176.790 174.700 -0.266 0.000 1.046 431 T CA 1.590 63.525 62.100 -0.274 0.000 1.139 431 T CB -0.259 68.482 68.868 -0.211 0.000 0.871 431 T HN 0.503 nan 8.240 nan 0.000 0.454 432 S N 0.825 116.462 115.700 -0.104 0.000 2.368 432 S HA -0.097 4.354 4.470 -0.031 0.000 0.224 432 S C 2.318 176.908 174.600 -0.016 0.000 1.029 432 S CA 1.413 59.611 58.200 -0.004 0.000 0.988 432 S CB -0.424 62.754 63.200 -0.038 0.000 0.838 432 S HN 0.432 nan 8.310 nan 0.000 0.462 433 S N 1.100 116.762 115.700 -0.064 0.000 2.402 433 S HA -0.022 4.429 4.470 -0.031 0.000 0.229 433 S C 1.864 176.428 174.600 -0.060 0.000 1.021 433 S CA 1.126 59.293 58.200 -0.055 0.000 0.974 433 S CB -0.362 62.801 63.200 -0.061 0.000 0.800 433 S HN 0.478 nan 8.310 nan 0.000 0.484 434 R N 1.225 121.647 120.500 -0.129 0.000 2.075 434 R HA 0.060 4.381 4.340 -0.031 0.000 0.232 434 R C 1.516 177.780 176.300 -0.061 0.000 1.126 434 R CA 1.431 57.433 56.100 -0.163 0.000 0.963 434 R CB -0.980 29.129 30.300 -0.319 0.000 0.858 434 R HN 0.319 nan 8.270 nan 0.000 0.435 435 F N 0.587 120.531 119.950 -0.011 0.000 2.234 435 F HA 0.092 4.600 4.527 -0.032 0.000 0.299 435 F C 2.395 178.198 175.800 0.005 0.000 1.087 435 F CA 1.153 59.169 58.000 0.026 0.000 1.340 435 F CB -0.574 38.468 39.000 0.069 0.000 1.031 435 F HN 0.092 nan 8.300 nan 0.000 0.500 436 R N 0.221 120.811 120.500 0.149 0.000 2.066 436 R HA -0.211 4.110 4.340 -0.031 0.000 0.232 436 R C 2.539 178.862 176.300 0.038 0.000 1.131 436 R CA 2.147 58.276 56.100 0.048 0.000 0.955 436 R CB -0.386 29.909 30.300 -0.009 0.000 0.851 436 R HN 0.258 nan 8.270 nan 0.000 0.432 437 M N -0.058 119.559 119.600 0.028 0.000 2.086 437 M HA -0.079 4.383 4.480 -0.031 0.000 0.261 437 M C 2.340 178.663 176.300 0.038 0.000 1.067 437 M CA 1.992 57.301 55.300 0.016 0.000 1.116 437 M CB -1.163 31.434 32.600 -0.003 0.000 1.348 437 M HN 0.310 nan 8.290 nan 0.000 0.407 438 M N -0.315 119.330 119.600 0.075 0.000 2.549 438 M HA 0.017 4.479 4.480 -0.031 0.000 0.260 438 M C 0.903 177.260 176.300 0.094 0.000 1.076 438 M CA 0.931 56.288 55.300 0.095 0.000 1.090 438 M CB -0.455 32.241 32.600 0.159 0.000 1.418 438 M HN 0.785 nan 8.290 nan 0.000 0.486 439 N N 1.442 120.197 118.700 0.090 0.000 2.727 439 N HA -0.166 4.555 4.740 -0.031 0.000 0.251 439 N C -0.818 174.752 175.510 0.101 0.000 1.040 439 N CA 0.056 53.148 53.050 0.070 0.000 0.712 439 N CB -1.129 37.382 38.487 0.040 0.000 0.912 439 N HN 0.269 nan 8.380 nan 0.000 0.545 440 L N 0.660 121.973 121.223 0.150 0.000 2.499 440 L HA 0.155 4.477 4.340 -0.031 0.000 0.273 440 L C 0.496 177.488 176.870 0.205 0.000 1.195 440 L CA 0.673 55.599 54.840 0.143 0.000 0.882 440 L CB 0.520 42.612 42.059 0.054 0.000 1.133 440 L HN 0.239 nan 8.230 nan 0.000 0.483 441 Q N 3.362 123.234 119.800 0.119 0.000 2.221 441 Q HA 0.302 4.624 4.340 -0.031 0.000 0.242 441 Q C 1.031 177.042 176.000 0.019 0.000 0.940 441 Q CA 0.349 56.230 55.803 0.129 0.000 0.896 441 Q CB 1.147 29.922 28.738 0.062 0.000 1.226 441 Q HN 0.869 nan 8.270 nan 0.000 0.463 442 G N 1.055 109.893 108.800 0.064 0.000 2.422 442 G HA2 -0.261 3.680 3.960 -0.031 0.000 0.218 442 G HA3 -0.261 3.680 3.960 -0.031 0.000 0.218 442 G C 0.871 175.689 174.900 -0.137 0.000 1.146 442 G CA 0.731 45.741 45.100 -0.150 0.000 0.769 442 G HN 0.530 nan 8.290 nan 0.000 0.547 443 E N 0.687 120.856 120.200 -0.053 0.000 2.204 443 E HA 0.006 4.338 4.350 -0.031 0.000 0.194 443 E C 2.332 178.885 176.600 -0.078 0.000 0.989 443 E CA 0.933 57.305 56.400 -0.047 0.000 0.824 443 E CB -0.093 29.604 29.700 -0.005 0.000 0.756 443 E HN 0.591 nan 8.360 nan 0.000 0.477 444 E N -0.267 119.884 120.200 -0.082 0.000 2.112 444 E HA -0.108 4.224 4.350 -0.031 0.000 0.190 444 E C 1.690 178.192 176.600 -0.162 0.000 0.979 444 E CA 0.529 56.878 56.400 -0.085 0.000 0.814 444 E CB -0.176 29.498 29.700 -0.044 0.000 0.762 444 E HN 0.238 nan 8.360 nan 0.000 0.460 445 F N 2.198 121.885 119.950 -0.439 0.000 2.095 445 F HA -0.230 4.276 4.527 -0.035 0.000 0.298 445 F C 2.226 177.771 175.800 -0.427 0.000 1.104 445 F CA 1.612 59.243 58.000 -0.615 0.000 1.232 445 F CB -0.549 37.689 39.000 -1.269 0.000 0.987 445 F HN -0.100 nan 8.300 nan 0.000 0.475 446 V N -1.522 118.019 119.914 -0.623 0.000 2.490 446 V HA -0.259 3.842 4.120 -0.031 0.000 0.250 446 V C 2.387 178.289 176.094 -0.320 0.000 1.061 446 V CA 1.725 63.701 62.300 -0.540 0.000 1.064 446 V CB -2.009 29.686 31.823 -0.213 0.000 0.670 446 V HN 0.545 nan 8.190 nan 0.000 0.461 447 C N 0.240 119.402 119.300 -0.230 0.000 2.453 447 C HA 0.034 4.475 4.460 -0.031 0.000 0.277 447 C C 2.756 177.661 174.990 -0.141 0.000 1.262 447 C CA 1.165 60.103 59.018 -0.134 0.000 1.718 447 C CB -1.164 26.526 27.740 -0.085 0.000 2.031 447 C HN 0.602 nan 8.230 nan 0.000 0.480 448 L N 0.733 121.840 121.223 -0.193 0.000 2.083 448 L HA -0.188 4.133 4.340 -0.031 0.000 0.209 448 L C 2.621 179.392 176.870 -0.165 0.000 1.083 448 L CA 1.609 56.364 54.840 -0.141 0.000 0.752 448 L CB -0.705 41.289 42.059 -0.109 0.000 0.899 448 L HN 0.409 nan 8.230 nan 0.000 0.433 449 K N -0.125 120.070 120.400 -0.341 0.000 2.057 449 K HA -0.137 4.164 4.320 -0.031 0.000 0.207 449 K C 2.214 178.846 176.600 0.053 0.000 1.049 449 K CA 1.536 57.659 56.287 -0.274 0.000 0.931 449 K CB 0.074 32.200 32.500 -0.622 0.000 0.714 449 K HN 0.109 nan 8.250 nan 0.000 0.440 450 S N 0.743 116.488 115.700 0.076 0.000 2.402 450 S HA -0.035 4.417 4.470 -0.031 0.000 0.229 450 S C 1.779 176.398 174.600 0.032 0.000 1.021 450 S CA 0.909 59.165 58.200 0.093 0.000 0.974 450 S CB -0.137 63.062 63.200 -0.001 0.000 0.800 450 S HN 0.266 nan 8.310 nan 0.000 0.484 451 I N 1.180 121.750 120.570 -0.000 0.000 2.315 451 I HA -0.155 3.996 4.170 -0.031 0.000 0.248 451 I C 1.958 178.085 176.117 0.016 0.000 1.117 451 I CA 1.071 62.367 61.300 -0.006 0.000 1.404 451 I CB -0.286 37.704 38.000 -0.016 0.000 1.071 451 I HN 0.258 nan 8.210 nan 0.000 0.419 452 I N 0.120 120.707 120.570 0.029 0.000 2.226 452 I HA -0.311 3.841 4.170 -0.031 0.000 0.245 452 I C 2.513 178.672 176.117 0.070 0.000 1.100 452 I CA 1.205 62.530 61.300 0.041 0.000 1.374 452 I CB -0.245 37.774 38.000 0.032 0.000 1.057 452 I HN 0.247 nan 8.210 nan 0.000 0.413 453 L N 0.790 122.081 121.223 0.113 0.000 2.017 453 L HA -0.191 4.131 4.340 -0.031 0.000 0.208 453 L C 2.233 179.175 176.870 0.120 0.000 1.073 453 L CA 1.956 56.875 54.840 0.131 0.000 0.745 453 L CB -0.445 41.678 42.059 0.106 0.000 0.894 453 L HN 0.131 nan 8.230 nan 0.000 0.432 454 L N -0.774 120.502 121.223 0.089 0.000 2.179 454 L HA -0.071 4.250 4.340 -0.031 0.000 0.208 454 L C 2.157 179.054 176.870 0.045 0.000 1.096 454 L CA 1.231 56.121 54.840 0.084 0.000 0.779 454 L CB -0.622 41.462 42.059 0.042 0.000 0.922 454 L HN 0.401 nan 8.230 nan 0.000 0.443 455 N N -0.440 118.272 118.700 0.020 0.000 2.368 455 N HA -0.093 4.628 4.740 -0.031 0.000 0.176 455 N C 1.852 177.376 175.510 0.023 0.000 1.021 455 N CA 0.874 53.922 53.050 -0.003 0.000 0.888 455 N CB 0.190 38.664 38.487 -0.022 0.000 0.995 455 N HN -0.018 nan 8.380 nan 0.000 0.437 456 S N -1.211 114.509 115.700 0.032 0.000 2.400 456 S HA -0.042 4.409 4.470 -0.031 0.000 0.232 456 S C 1.568 176.184 174.600 0.026 0.000 1.025 456 S CA 1.356 59.573 58.200 0.028 0.000 0.993 456 S CB -0.442 62.772 63.200 0.025 0.000 0.808 456 S HN 0.616 nan 8.310 nan 0.000 0.478 457 G N -0.302 108.513 108.800 0.024 0.000 3.192 457 G HA2 0.157 4.099 3.960 -0.031 0.000 0.239 457 G HA3 0.157 4.099 3.960 -0.031 0.000 0.239 457 G C 1.026 176.034 174.900 0.180 0.000 1.084 457 G CA 0.032 45.143 45.100 0.017 0.000 0.784 457 G HN 0.333 nan 8.290 nan 0.000 0.540 458 V N 0.101 120.096 119.914 0.136 0.000 2.568 458 V HA 0.035 4.136 4.120 -0.031 0.000 0.253 458 V C 1.603 177.799 176.094 0.170 0.000 1.072 458 V CA 2.101 64.496 62.300 0.158 0.000 1.084 458 V CB -0.801 31.085 31.823 0.105 0.000 0.676 458 V HN 0.503 nan 8.190 nan 0.000 0.469 470 E N 0.646 120.837 120.200 -0.014 0.000 2.077 470 E HA -0.230 4.102 4.350 -0.031 0.000 0.193 470 E C 1.792 178.404 176.600 0.020 0.000 0.989 470 E CA 1.631 58.028 56.400 -0.005 0.000 0.800 470 E CB -0.465 29.224 29.700 -0.018 0.000 0.746 470 E HN 0.833 nan 8.360 nan 0.000 0.452 471 E N 0.037 120.248 120.200 0.018 0.000 2.072 471 E HA -0.096 4.235 4.350 -0.031 0.000 0.190 471 E C 2.577 179.241 176.600 0.107 0.000 0.982 471 E CA 1.758 58.187 56.400 0.048 0.000 0.803 471 E CB -0.582 29.134 29.700 0.026 0.000 0.755 471 E HN 0.608 nan 8.360 nan 0.000 0.453 472 K N 1.484 121.931 120.400 0.079 0.000 2.063 472 K HA -0.220 4.082 4.320 -0.031 0.000 0.208 472 K C 2.055 178.721 176.600 0.110 0.000 1.048 472 K CA 2.349 58.702 56.287 0.110 0.000 0.928 472 K CB -1.874 30.634 32.500 0.013 0.000 0.713 472 K HN 0.418 nan 8.250 nan 0.000 0.442 473 D N -0.463 119.951 120.400 0.024 0.000 2.117 473 D HA -0.250 4.372 4.640 -0.031 0.000 0.197 473 D C 1.978 178.342 176.300 0.106 0.000 0.987 473 D CA 1.461 55.470 54.000 0.016 0.000 0.829 473 D CB -0.703 40.099 40.800 0.003 0.000 0.961 473 D HN 0.792 nan 8.370 nan 0.000 0.460 474 H N 0.137 119.232 119.070 0.041 0.000 2.353 474 H HA -0.047 4.490 4.556 -0.031 0.000 0.300 474 H C 2.377 177.744 175.328 0.065 0.000 1.090 474 H CA 1.394 57.465 56.048 0.039 0.000 1.327 474 H CB -0.120 29.650 29.762 0.014 0.000 1.383 474 H HN 0.422 nan 8.280 nan 0.000 0.508 475 I N 0.208 120.845 120.570 0.111 0.000 2.252 475 I HA -0.263 3.888 4.170 -0.031 0.000 0.245 475 I C 2.322 178.454 176.117 0.024 0.000 1.102 475 I CA 1.248 62.586 61.300 0.062 0.000 1.385 475 I CB -0.420 37.671 38.000 0.152 0.000 1.064 475 I HN 0.254 nan 8.210 nan 0.000 0.414 476 H N 0.592 119.644 119.070 -0.031 0.000 2.423 476 H HA -0.084 4.453 4.556 -0.030 0.000 0.297 476 H C 2.501 177.796 175.328 -0.055 0.000 1.075 476 H CA 1.865 57.896 56.048 -0.028 0.000 1.342 476 H CB -0.314 29.443 29.762 -0.008 0.000 1.395 476 H HN 0.259 nan 8.280 nan 0.000 0.530 477 R N 0.597 121.113 120.500 0.027 0.000 2.075 477 R HA -0.014 4.308 4.340 -0.031 0.000 0.232 477 R C 2.441 178.682 176.300 -0.099 0.000 1.126 477 R CA 1.423 57.497 56.100 -0.043 0.000 0.963 477 R CB -1.244 29.012 30.300 -0.073 0.000 0.858 477 R HN 0.255 nan 8.270 nan 0.000 0.435 478 V N 1.153 120.961 119.914 -0.177 0.000 2.427 478 V HA -0.158 3.944 4.120 -0.031 0.000 0.248 478 V C 2.612 178.649 176.094 -0.095 0.000 1.051 478 V CA 1.665 63.869 62.300 -0.160 0.000 1.048 478 V CB -0.480 31.221 31.823 -0.202 0.000 0.666 478 V HN 0.482 nan 8.190 nan 0.000 0.456 479 L N -0.183 120.987 121.223 -0.089 0.000 2.046 479 L HA -0.202 4.119 4.340 -0.031 0.000 0.208 479 L C 2.361 179.198 176.870 -0.055 0.000 1.077 479 L CA 1.590 56.382 54.840 -0.079 0.000 0.747 479 L CB -0.648 41.335 42.059 -0.127 0.000 0.896 479 L HN 0.343 nan 8.230 nan 0.000 0.432 480 D N 0.030 120.404 120.400 -0.043 0.000 2.144 480 D HA -0.159 4.462 4.640 -0.031 0.000 0.199 480 D C 2.189 178.474 176.300 -0.024 0.000 0.984 480 D CA 1.094 55.081 54.000 -0.022 0.000 0.834 480 D CB 0.017 40.812 40.800 -0.007 0.000 0.955 480 D HN 0.251 nan 8.370 nan 0.000 0.465 481 K N 0.039 120.416 120.400 -0.038 0.000 2.148 481 K HA 0.011 4.312 4.320 -0.031 0.000 0.204 481 K C 2.183 178.763 176.600 -0.034 0.000 1.050 481 K CA 0.495 56.759 56.287 -0.039 0.000 0.942 481 K CB 0.097 32.566 32.500 -0.052 0.000 0.724 481 K HN 0.204 nan 8.250 nan 0.000 0.446 482 I N 0.794 121.342 120.570 -0.037 0.000 2.315 482 I HA -0.220 3.932 4.170 -0.031 0.000 0.248 482 I C 2.071 178.180 176.117 -0.014 0.000 1.117 482 I CA 1.072 62.354 61.300 -0.031 0.000 1.404 482 I CB -0.444 37.533 38.000 -0.038 0.000 1.071 482 I HN 0.130 nan 8.210 nan 0.000 0.419 483 T N 0.466 115.014 114.554 -0.010 0.000 2.708 483 T HA -0.227 4.105 4.350 -0.031 0.000 0.266 483 T C 1.980 176.695 174.700 0.024 0.000 1.037 483 T CA 1.910 64.015 62.100 0.008 0.000 1.146 483 T CB -0.902 67.970 68.868 0.007 0.000 0.865 483 T HN 0.631 nan 8.240 nan 0.000 0.435 484 D N 1.185 121.595 120.400 0.017 0.000 2.123 484 D HA -0.179 4.443 4.640 -0.031 0.000 0.196 484 D C 2.252 178.579 176.300 0.046 0.000 0.992 484 D CA 1.940 55.957 54.000 0.028 0.000 0.833 484 D CB -1.435 39.367 40.800 0.004 0.000 0.954 484 D HN 0.464 nan 8.370 nan 0.000 0.455 485 T N 0.132 114.699 114.554 0.021 0.000 2.708 485 T HA -0.031 4.300 4.350 -0.031 0.000 0.266 485 T C 2.312 177.061 174.700 0.081 0.000 1.037 485 T CA 0.962 63.083 62.100 0.035 0.000 1.146 485 T CB -0.275 68.591 68.868 -0.004 0.000 0.865 485 T HN 0.403 nan 8.240 nan 0.000 0.435 486 L N 0.412 121.665 121.223 0.048 0.000 2.046 486 L HA -0.078 4.244 4.340 -0.031 0.000 0.208 486 L C 2.479 179.385 176.870 0.060 0.000 1.077 486 L CA 0.876 55.742 54.840 0.044 0.000 0.747 486 L CB -0.495 41.582 42.059 0.030 0.000 0.896 486 L HN 0.238 nan 8.230 nan 0.000 0.432 487 I N -0.682 119.932 120.570 0.074 0.000 2.315 487 I HA -0.295 3.856 4.170 -0.031 0.000 0.248 487 I C 2.479 178.639 176.117 0.072 0.000 1.117 487 I CA 1.539 62.882 61.300 0.071 0.000 1.404 487 I CB -1.248 36.803 38.000 0.086 0.000 1.071 487 I HN 0.353 nan 8.210 nan 0.000 0.419 488 H N 1.348 120.421 119.070 0.005 0.000 2.319 488 H HA -0.144 4.393 4.556 -0.031 0.000 0.299 488 H C 2.233 177.560 175.328 -0.002 0.000 1.092 488 H CA 1.854 57.902 56.048 0.001 0.000 1.302 488 H CB -0.218 29.544 29.762 -0.000 0.000 1.373 488 H HN 0.198 nan 8.280 nan 0.000 0.497 489 L N -0.641 120.602 121.223 0.033 0.000 2.046 489 L HA -0.208 4.114 4.340 -0.031 0.000 0.208 489 L C 2.643 179.479 176.870 -0.057 0.000 1.077 489 L CA 1.597 56.422 54.840 -0.026 0.000 0.747 489 L CB -0.369 41.707 42.059 0.027 0.000 0.896 489 L HN 0.389 nan 8.230 nan 0.000 0.432 490 M N -0.893 118.688 119.600 -0.031 0.000 2.175 490 M HA -0.130 4.331 4.480 -0.031 0.000 0.264 490 M C 2.503 178.766 176.300 -0.062 0.000 1.063 490 M CA 1.596 56.877 55.300 -0.033 0.000 1.119 490 M CB -0.436 32.157 32.600 -0.012 0.000 1.377 490 M HN 0.302 nan 8.290 nan 0.000 0.415 491 A N 0.622 123.390 122.820 -0.087 0.000 1.933 491 A HA -0.165 4.136 4.320 -0.031 0.000 0.218 491 A C 2.112 179.622 177.584 -0.123 0.000 1.175 491 A CA 1.618 53.593 52.037 -0.102 0.000 0.628 491 A CB -0.484 18.451 19.000 -0.109 0.000 0.814 491 A HN 0.415 nan 8.150 nan 0.000 0.444 492 K N -0.462 119.834 120.400 -0.175 0.000 2.217 492 K HA 0.049 4.351 4.320 -0.031 0.000 0.202 492 K C 1.857 178.407 176.600 -0.083 0.000 1.051 492 K CA 0.819 57.016 56.287 -0.150 0.000 0.952 492 K CB -0.194 32.190 32.500 -0.193 0.000 0.736 492 K HN 0.430 nan 8.250 nan 0.000 0.453 493 A N 0.506 123.286 122.820 -0.067 0.000 2.235 493 A HA 0.128 4.429 4.320 -0.031 0.000 0.208 493 A C 1.324 178.887 177.584 -0.035 0.000 1.172 493 A CA 0.912 52.925 52.037 -0.039 0.000 0.786 493 A CB -0.419 18.566 19.000 -0.026 0.000 0.804 493 A HN 0.416 nan 8.150 nan 0.000 0.479 494 G N -1.875 106.898 108.800 -0.045 0.000 2.141 494 G HA2 -0.177 3.765 3.960 -0.031 0.000 0.242 494 G HA3 -0.177 3.765 3.960 -0.031 0.000 0.242 494 G C -0.113 174.765 174.900 -0.037 0.000 0.982 494 G CA 0.185 45.262 45.100 -0.038 0.000 0.662 494 G HN 0.343 nan 8.290 nan 0.000 0.527 495 L N 1.993 123.192 121.223 -0.042 0.000 2.397 495 L HA 0.545 4.866 4.340 -0.031 0.000 0.271 495 L C 1.686 178.522 176.870 -0.056 0.000 1.148 495 L CA 0.664 55.479 54.840 -0.042 0.000 0.825 495 L CB 0.823 42.858 42.059 -0.040 0.000 1.117 495 L HN 0.438 nan 8.230 nan 0.000 0.456 496 T N -0.414 114.107 114.554 -0.056 0.000 2.726 496 T HA 0.217 4.549 4.350 -0.031 0.000 0.294 496 T C 1.442 176.074 174.700 -0.114 0.000 1.013 496 T CA -0.494 61.566 62.100 -0.067 0.000 0.996 496 T CB 0.367 69.205 68.868 -0.050 0.000 1.016 496 T HN 0.444 nan 8.240 nan 0.000 0.529 497 L N 0.187 121.327 121.223 -0.139 0.000 2.046 497 L HA -0.128 4.194 4.340 -0.031 0.000 0.208 497 L C 3.285 179.934 176.870 -0.369 0.000 1.077 497 L CA 1.729 56.405 54.840 -0.274 0.000 0.747 497 L CB -0.560 41.380 42.059 -0.197 0.000 0.896 497 L HN 0.854 nan 8.230 nan 0.000 0.432 498 Q N -0.282 119.422 119.800 -0.160 0.000 2.050 498 Q HA -0.267 4.054 4.340 -0.031 0.000 0.202 498 Q C 2.190 178.159 176.000 -0.053 0.000 0.980 498 Q CA 1.713 57.476 55.803 -0.067 0.000 0.840 498 Q CB 0.016 28.748 28.738 -0.010 0.000 0.898 498 Q HN 0.545 nan 8.270 nan 0.000 0.424 499 Q N -0.246 119.517 119.800 -0.060 0.000 2.119 499 Q HA -0.202 4.119 4.340 -0.031 0.000 0.201 499 Q C 2.138 178.119 176.000 -0.033 0.000 0.972 499 Q CA 1.415 57.200 55.803 -0.031 0.000 0.847 499 Q CB 0.008 28.728 28.738 -0.029 0.000 0.903 499 Q HN 0.492 nan 8.270 nan 0.000 0.433 500 Q N -0.192 119.551 119.800 -0.094 0.000 2.020 500 Q HA -0.190 4.131 4.340 -0.031 0.000 0.202 500 Q C 1.792 177.804 176.000 0.019 0.000 0.982 500 Q CA 1.527 57.286 55.803 -0.074 0.000 0.838 500 Q CB -0.139 28.507 28.738 -0.154 0.000 0.899 500 Q HN 0.616 nan 8.270 nan 0.000 0.423 501 H N -0.076 119.003 119.070 0.014 0.000 2.387 501 H HA -0.109 4.428 4.556 -0.031 0.000 0.299 501 H C 2.206 177.544 175.328 0.017 0.000 1.090 501 H CA 0.969 57.026 56.048 0.015 0.000 1.332 501 H CB 0.201 29.971 29.762 0.013 0.000 1.386 501 H HN 0.297 nan 8.280 nan 0.000 0.516 502 Q N 0.369 120.250 119.800 0.135 0.000 2.079 502 Q HA -0.123 4.198 4.340 -0.031 0.000 0.200 502 Q C 2.346 178.386 176.000 0.067 0.000 0.974 502 Q CA 0.816 56.668 55.803 0.082 0.000 0.840 502 Q CB 0.022 28.792 28.738 0.054 0.000 0.898 502 Q HN 0.369 nan 8.270 nan 0.000 0.430 503 R N 0.533 121.069 120.500 0.060 0.000 2.090 503 R HA -0.125 4.197 4.340 -0.031 0.000 0.228 503 R C 2.227 178.569 176.300 0.070 0.000 1.110 503 R CA 0.656 56.791 56.100 0.058 0.000 0.973 503 R CB -0.119 30.208 30.300 0.046 0.000 0.869 503 R HN 0.192 nan 8.270 nan 0.000 0.440 504 L N 0.696 121.965 121.223 0.078 0.000 2.046 504 L HA -0.072 4.250 4.340 -0.031 0.000 0.208 504 L C 2.210 179.121 176.870 0.069 0.000 1.077 504 L CA 2.176 57.062 54.840 0.076 0.000 0.747 504 L CB -0.624 41.491 42.059 0.093 0.000 0.896 504 L HN 0.204 nan 8.230 nan 0.000 0.432 505 A N -1.169 121.691 122.820 0.068 0.000 1.902 505 A HA -0.253 4.048 4.320 -0.031 0.000 0.217 505 A C 2.203 179.821 177.584 0.057 0.000 1.181 505 A CA 1.776 53.846 52.037 0.054 0.000 0.623 505 A CB -0.600 18.428 19.000 0.047 0.000 0.818 505 A HN 0.647 nan 8.150 nan 0.000 0.443 506 Q N -0.435 119.401 119.800 0.060 0.000 2.096 506 Q HA -0.119 4.203 4.340 -0.031 0.000 0.204 506 Q C 2.075 178.123 176.000 0.080 0.000 0.982 506 Q CA 1.574 57.412 55.803 0.058 0.000 0.850 506 Q CB -0.335 28.436 28.738 0.054 0.000 0.901 506 Q HN 0.691 nan 8.270 nan 0.000 0.422 507 L N 0.042 121.326 121.223 0.103 0.000 2.056 507 L HA -0.178 4.144 4.340 -0.031 0.000 0.207 507 L C 2.217 179.162 176.870 0.126 0.000 1.078 507 L CA 0.884 55.812 54.840 0.146 0.000 0.749 507 L CB -0.354 41.782 42.059 0.129 0.000 0.901 507 L HN 0.268 nan 8.230 nan 0.000 0.433 508 L N -0.626 120.649 121.223 0.087 0.000 2.156 508 L HA -0.171 4.151 4.340 -0.031 0.000 0.208 508 L C 2.397 179.312 176.870 0.076 0.000 1.095 508 L CA 0.817 55.700 54.840 0.071 0.000 0.770 508 L CB -0.355 41.732 42.059 0.047 0.000 0.914 508 L HN 0.284 nan 8.230 nan 0.000 0.439 509 L N -0.466 120.806 121.223 0.081 0.000 2.275 509 L HA -0.168 4.154 4.340 -0.031 0.000 0.215 509 L C 2.421 179.395 176.870 0.174 0.000 1.119 509 L CA 0.463 55.363 54.840 0.100 0.000 0.790 509 L CB -0.260 41.855 42.059 0.093 0.000 0.919 509 L HN 0.255 nan 8.230 nan 0.000 0.443 510 I N 0.024 120.671 120.570 0.130 0.000 2.394 510 I HA -0.239 3.912 4.170 -0.031 0.000 0.251 510 I C 2.376 178.584 176.117 0.153 0.000 1.136 510 I CA 1.414 62.776 61.300 0.103 0.000 1.425 510 I CB -0.773 37.228 38.000 0.000 0.000 1.079 510 I HN 0.292 nan 8.210 nan 0.000 0.425 511 L N -0.169 121.132 121.223 0.130 0.000 2.265 511 L HA -0.155 4.167 4.340 -0.031 0.000 0.215 511 L C 2.465 179.378 176.870 0.070 0.000 1.117 511 L CA 0.761 55.661 54.840 0.100 0.000 0.782 511 L CB -0.618 41.486 42.059 0.074 0.000 0.914 511 L HN 0.150 nan 8.230 nan 0.000 0.441 512 S N -1.264 114.471 115.700 0.058 0.000 2.414 512 S HA -0.123 4.329 4.470 -0.031 0.000 0.227 512 S C 1.777 176.326 174.600 -0.084 0.000 1.022 512 S CA 0.788 58.968 58.200 -0.034 0.000 0.958 512 S CB -0.158 62.979 63.200 -0.105 0.000 0.797 512 S HN 0.512 nan 8.310 nan 0.000 0.493 513 H N 0.952 120.023 119.070 0.002 0.000 2.395 513 H HA 0.192 4.727 4.556 -0.035 0.000 0.299 513 H C 1.890 177.244 175.328 0.043 0.000 1.070 513 H CA 1.082 57.136 56.048 0.009 0.000 1.356 513 H CB -0.143 29.591 29.762 -0.046 0.000 1.401 513 H HN 0.293 nan 8.280 nan 0.000 0.524 514 I N 0.211 120.861 120.570 0.133 0.000 2.315 514 I HA -0.227 3.924 4.170 -0.031 0.000 0.248 514 I C 2.509 178.648 176.117 0.036 0.000 1.117 514 I CA 1.025 62.372 61.300 0.077 0.000 1.404 514 I CB -0.071 37.978 38.000 0.081 0.000 1.071 514 I HN 0.116 nan 8.210 nan 0.000 0.419 515 R N 0.526 121.047 120.500 0.035 0.000 2.096 515 R HA -0.248 4.073 4.340 -0.031 0.000 0.235 515 R C 2.350 178.652 176.300 0.003 0.000 1.127 515 R CA 1.799 57.901 56.100 0.004 0.000 0.968 515 R CB -0.637 29.669 30.300 0.010 0.000 0.861 515 R HN 0.390 nan 8.270 nan 0.000 0.440 516 H N -0.293 118.742 119.070 -0.057 0.000 2.321 516 H HA -0.033 4.521 4.556 -0.003 0.000 0.300 516 H C 1.799 177.099 175.328 -0.046 0.000 1.087 516 H CA 2.592 58.605 56.048 -0.059 0.000 1.319 516 H CB -0.079 29.637 29.762 -0.076 0.000 1.379 516 H HN 0.185 nan 8.280 nan 0.000 0.501 517 M N -0.929 118.664 119.600 -0.011 0.000 2.159 517 M HA -0.177 4.284 4.480 -0.031 0.000 0.263 517 M C 2.629 178.851 176.300 -0.130 0.000 1.063 517 M CA 1.670 56.930 55.300 -0.067 0.000 1.110 517 M CB -0.245 32.358 32.600 0.006 0.000 1.374 517 M HN 0.318 nan 8.290 nan 0.000 0.411 518 S N 0.689 116.308 115.700 -0.134 0.000 2.368 518 S HA -0.134 4.317 4.470 -0.031 0.000 0.225 518 S C 1.658 176.115 174.600 -0.238 0.000 1.030 518 S CA 1.435 59.511 58.200 -0.206 0.000 0.999 518 S CB -0.277 62.793 63.200 -0.215 0.000 0.844 518 S HN 0.438 nan 8.310 nan 0.000 0.459 519 N N 1.510 120.084 118.700 -0.210 0.000 2.120 519 N HA -0.034 4.687 4.740 -0.031 0.000 0.188 519 N C 1.664 177.057 175.510 -0.196 0.000 1.024 519 N CA 1.055 53.985 53.050 -0.201 0.000 0.852 519 N CB -0.295 38.090 38.487 -0.170 0.000 1.003 519 N HN 0.405 nan 8.380 nan 0.000 0.424 520 K N 0.395 120.652 120.400 -0.237 0.000 2.097 520 K HA 0.036 4.338 4.320 -0.031 0.000 0.205 520 K C 2.037 178.585 176.600 -0.087 0.000 1.050 520 K CA 0.824 57.005 56.287 -0.176 0.000 0.938 520 K CB -0.764 31.602 32.500 -0.223 0.000 0.718 520 K HN 0.238 nan 8.250 nan 0.000 0.442 521 G N 1.031 109.767 108.800 -0.107 0.000 2.408 521 G HA2 -0.242 3.700 3.960 -0.031 0.000 0.217 521 G HA3 -0.242 3.700 3.960 -0.031 0.000 0.217 521 G C 1.611 176.494 174.900 -0.028 0.000 1.150 521 G CA 0.643 45.711 45.100 -0.053 0.000 0.776 521 G HN 0.149 nan 8.290 nan 0.000 0.542 522 M N 0.789 120.311 119.600 -0.129 0.000 2.117 522 M HA 0.040 4.502 4.480 -0.031 0.000 0.262 522 M C 2.348 178.626 176.300 -0.036 0.000 1.065 522 M CA 1.405 56.625 55.300 -0.133 0.000 1.114 522 M CB -0.333 32.082 32.600 -0.308 0.000 1.361 522 M HN 0.369 nan 8.290 nan 0.000 0.408 523 E N -1.650 118.531 120.200 -0.031 0.000 2.072 523 E HA -0.243 4.089 4.350 -0.031 0.000 0.191 523 E C 2.088 178.707 176.600 0.031 0.000 0.985 523 E CA 1.212 57.612 56.400 -0.000 0.000 0.801 523 E CB -0.516 29.179 29.700 -0.009 0.000 0.750 523 E HN 0.613 nan 8.360 nan 0.000 0.452 524 H N 0.814 119.865 119.070 -0.032 0.000 2.423 524 H HA -0.097 4.447 4.556 -0.020 0.000 0.297 524 H C 2.170 177.501 175.328 0.004 0.000 1.075 524 H CA 0.939 56.977 56.048 -0.016 0.000 1.342 524 H CB 0.169 29.918 29.762 -0.021 0.000 1.395 524 H HN 0.131 nan 8.280 nan 0.000 0.530 525 L N 0.855 122.128 121.223 0.083 0.000 2.056 525 L HA -0.127 4.194 4.340 -0.031 0.000 0.207 525 L C 2.930 179.809 176.870 0.014 0.000 1.078 525 L CA 2.284 57.168 54.840 0.073 0.000 0.749 525 L CB -1.666 40.482 42.059 0.148 0.000 0.901 525 L HN 0.369 nan 8.230 nan 0.000 0.433 526 Y N -2.231 118.078 120.300 0.016 0.000 2.571 526 Y HA -0.047 4.484 4.550 -0.031 0.000 0.294 526 Y C 2.694 178.575 175.900 -0.032 0.000 1.141 526 Y CA 1.419 59.527 58.100 0.013 0.000 1.308 526 Y CB -0.850 37.627 38.460 0.029 0.000 1.002 526 Y HN 0.415 nan 8.280 nan 0.000 0.551 527 S N -0.874 114.770 115.700 -0.093 0.000 2.388 527 S HA -0.096 4.355 4.470 -0.031 0.000 0.223 527 S C 2.098 176.605 174.600 -0.156 0.000 1.034 527 S CA 1.194 59.312 58.200 -0.136 0.000 0.963 527 S CB -0.371 62.702 63.200 -0.211 0.000 0.827 527 S HN 0.544 nan 8.310 nan 0.000 0.481 528 M N 1.833 121.308 119.600 -0.209 0.000 2.175 528 M HA 0.034 4.495 4.480 -0.031 0.000 0.264 528 M C 2.057 178.321 176.300 -0.060 0.000 1.063 528 M CA 1.278 56.491 55.300 -0.143 0.000 1.119 528 M CB -1.353 31.172 32.600 -0.125 0.000 1.377 528 M HN 0.376 nan 8.290 nan 0.000 0.415 529 K N 0.295 120.674 120.400 -0.036 0.000 1.991 529 K HA -0.183 4.119 4.320 -0.031 0.000 0.212 529 K C 1.963 178.555 176.600 -0.013 0.000 1.049 529 K CA 2.091 58.374 56.287 -0.007 0.000 0.932 529 K CB -0.134 32.374 32.500 0.013 0.000 0.717 529 K HN 0.349 nan 8.250 nan 0.000 0.441 530 C N 0.755 120.043 119.300 -0.019 0.000 2.422 530 C HA -0.037 4.404 4.460 -0.031 0.000 0.286 530 C C 2.623 177.601 174.990 -0.020 0.000 1.412 530 C CA 1.419 60.427 59.018 -0.016 0.000 1.786 530 C CB -0.976 26.754 27.740 -0.016 0.000 1.835 530 C HN 0.622 nan 8.230 nan 0.000 0.533 531 K N -0.157 120.226 120.400 -0.029 0.000 2.417 531 K HA 0.343 4.644 4.320 -0.031 0.000 0.196 531 K C 0.941 177.529 176.600 -0.020 0.000 1.023 531 K CA 1.244 57.514 56.287 -0.027 0.000 1.122 531 K CB -1.871 30.606 32.500 -0.038 0.000 0.850 531 K HN 0.940 nan 8.250 nan 0.000 0.521 532 N N -0.763 117.927 118.700 -0.017 0.000 2.708 532 N HA -0.188 4.533 4.740 -0.031 0.000 0.249 532 N C 1.235 176.738 175.510 -0.011 0.000 1.097 532 N CA 1.256 54.298 53.050 -0.014 0.000 0.710 532 N CB -2.494 35.985 38.487 -0.013 0.000 1.032 532 N HN 0.527 nan 8.380 nan 0.000 0.551 533 V N -1.304 118.604 119.914 -0.011 0.000 3.354 533 V HA 0.212 4.314 4.120 -0.031 0.000 0.258 533 V C 1.095 177.195 176.094 0.010 0.000 1.159 533 V CA 0.853 63.151 62.300 -0.003 0.000 1.125 533 V CB 0.937 32.754 31.823 -0.009 0.000 0.774 533 V HN 0.604 nan 8.190 nan 0.000 0.464 534 V N 1.731 121.653 119.914 0.013 0.000 2.472 534 V HA 0.371 4.473 4.120 -0.031 0.000 0.290 534 V C -2.049 174.056 176.094 0.019 0.000 1.037 534 V CA -1.664 60.659 62.300 0.038 0.000 0.908 534 V CB 1.256 33.112 31.823 0.055 0.000 0.985 534 V HN 0.309 nan 8.190 nan 0.000 0.454 535 P HA 0.213 nan 4.420 nan 0.000 0.270 535 P C -0.085 177.128 177.300 -0.145 0.000 1.223 535 P CA -0.252 62.786 63.100 -0.102 0.000 0.785 535 P CB 0.415 32.024 31.700 -0.151 0.000 0.923 536 L N 2.311 123.384 121.223 -0.249 0.000 2.583 536 L HA 0.261 4.582 4.340 -0.031 0.000 0.239 536 L C -0.134 176.601 176.870 -0.223 0.000 1.347 536 L CA -0.282 54.453 54.840 -0.175 0.000 1.246 536 L CB -2.111 39.868 42.059 -0.132 0.000 1.496 536 L HN 0.377 nan 8.230 nan 0.000 0.413 537 Y N 0.991 121.282 120.300 -0.014 0.000 2.585 537 Y HA 0.349 4.878 4.550 -0.035 0.000 0.354 537 Y C 1.732 177.609 175.900 -0.038 0.000 1.024 537 Y CA 0.446 58.532 58.100 -0.024 0.000 1.321 537 Y CB 0.111 38.557 38.460 -0.024 0.000 1.151 537 Y HN 0.746 nan 8.280 nan 0.000 0.525 538 D N 2.915 123.363 120.400 0.080 0.000 2.230 538 D HA -0.297 4.324 4.640 -0.031 0.000 0.189 538 D C 1.969 178.271 176.300 0.004 0.000 1.006 538 D CA 2.292 56.309 54.000 0.029 0.000 0.853 538 D CB -0.428 40.383 40.800 0.018 0.000 0.959 538 D HN 0.548 nan 8.370 nan 0.000 0.449 539 L N -0.292 120.928 121.223 -0.005 0.000 1.990 539 L HA -0.051 4.270 4.340 -0.031 0.000 0.213 539 L C 2.560 179.336 176.870 -0.156 0.000 1.072 539 L CA 2.387 57.182 54.840 -0.075 0.000 0.755 539 L CB -0.806 41.206 42.059 -0.078 0.000 0.889 539 L HN 0.447 nan 8.230 nan 0.000 0.432 540 L N -1.135 120.007 121.223 -0.134 0.000 2.043 540 L HA -0.219 4.102 4.340 -0.031 0.000 0.212 540 L C 2.285 179.063 176.870 -0.153 0.000 1.075 540 L CA 1.740 56.445 54.840 -0.225 0.000 0.752 540 L CB -0.676 41.340 42.059 -0.072 0.000 0.891 540 L HN 0.265 nan 8.230 nan 0.000 0.432 541 L N -0.534 120.665 121.223 -0.039 0.000 2.056 541 L HA -0.159 4.162 4.340 -0.031 0.000 0.207 541 L C 2.556 179.420 176.870 -0.009 0.000 1.078 541 L CA 1.654 56.495 54.840 0.002 0.000 0.749 541 L CB -1.275 40.795 42.059 0.018 0.000 0.901 541 L HN 0.455 nan 8.230 nan 0.000 0.433 542 E N -0.792 119.382 120.200 -0.044 0.000 2.051 542 E HA -0.232 4.099 4.350 -0.031 0.000 0.192 542 E C 2.203 178.777 176.600 -0.044 0.000 0.991 542 E CA 1.002 57.380 56.400 -0.036 0.000 0.799 542 E CB -0.081 29.589 29.700 -0.050 0.000 0.748 542 E HN 0.327 nan 8.360 nan 0.000 0.449 543 M N 0.455 119.954 119.600 -0.169 0.000 2.149 543 M HA -0.145 4.317 4.480 -0.031 0.000 0.261 543 M C 2.483 178.899 176.300 0.195 0.000 1.064 543 M CA 1.042 56.195 55.300 -0.244 0.000 1.102 543 M CB -0.918 31.026 32.600 -1.093 0.000 1.369 543 M HN 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0.000 1.023 547 H CB 0.000 29.828 29.762 0.109 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496