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 2g44_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV 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 0.000 174.620 174.600 0.034 0.000 1.055 305 S CA 0.000 58.224 58.200 0.039 0.000 1.107 305 S CB 0.000 63.262 63.200 0.104 0.000 0.593 306 L N -0.606 120.644 121.223 0.045 0.000 3.406 306 L HA 0.756 5.078 4.340 -0.029 0.000 0.309 306 L C 1.815 178.699 176.870 0.024 0.000 1.159 306 L CA 0.770 55.625 54.840 0.025 0.000 1.122 306 L CB -0.526 41.542 42.059 0.015 0.000 1.633 306 L HN 0.570 nan 8.230 nan 0.000 0.607 307 A N 1.019 123.866 122.820 0.045 0.000 1.930 307 A HA 0.045 4.347 4.320 -0.029 0.000 0.217 307 A C 1.987 179.566 177.584 -0.009 0.000 1.175 307 A CA 1.657 53.705 52.037 0.019 0.000 0.627 307 A CB -0.580 18.441 19.000 0.036 0.000 0.815 307 A HN 0.291 nan 8.150 nan 0.000 0.443 308 L N -0.081 121.142 121.223 0.001 0.000 2.353 308 L HA -0.003 4.320 4.340 -0.029 0.000 0.220 308 L C 2.102 178.964 176.870 -0.013 0.000 1.133 308 L CA 1.782 56.613 54.840 -0.016 0.000 0.798 308 L CB -1.356 40.703 42.059 0.000 0.000 0.922 308 L HN 0.426 nan 8.230 nan 0.000 0.445 309 S N -0.475 115.222 115.700 -0.006 0.000 2.573 309 S HA 0.216 4.668 4.470 -0.029 0.000 0.244 309 S C 0.313 174.903 174.600 -0.017 0.000 0.984 309 S CA -0.393 57.802 58.200 -0.009 0.000 1.001 309 S CB -0.190 63.010 63.200 -0.001 0.000 0.788 309 S HN -0.030 nan 8.310 nan 0.000 0.456 310 L N 1.607 122.815 121.223 -0.025 0.000 2.344 310 L HA 0.543 4.865 4.340 -0.029 0.000 0.272 310 L C 0.998 177.838 176.870 -0.050 0.000 1.035 310 L CA -0.048 54.772 54.840 -0.034 0.000 0.807 310 L CB 1.129 43.166 42.059 -0.037 0.000 1.237 310 L HN 0.116 nan 8.230 nan 0.000 0.442 311 T N 1.090 115.609 114.554 -0.059 0.000 2.788 311 T HA 0.323 4.655 4.350 -0.029 0.000 0.287 311 T C 1.323 175.941 174.700 -0.137 0.000 1.007 311 T CA 0.264 62.309 62.100 -0.092 0.000 1.005 311 T CB 1.323 70.142 68.868 -0.083 0.000 1.012 311 T HN 0.723 nan 8.240 nan 0.000 0.530 312 A N 1.599 124.271 122.820 -0.246 0.000 1.865 312 A HA -0.132 4.170 4.320 -0.029 0.000 0.217 312 A C 1.886 179.327 177.584 -0.237 0.000 1.191 312 A CA 2.103 53.929 52.037 -0.351 0.000 0.623 312 A CB -0.631 17.839 19.000 -0.883 0.000 0.826 312 A HN 0.952 nan 8.150 nan 0.000 0.444 313 D N -1.094 119.177 120.400 -0.215 0.000 2.349 313 D HA -0.062 4.561 4.640 -0.029 0.000 0.224 313 D C 1.488 177.770 176.300 -0.031 0.000 1.029 313 D CA 0.555 54.527 54.000 -0.046 0.000 0.879 313 D CB -0.276 40.554 40.800 0.050 0.000 0.906 313 D HN 0.654 nan 8.370 nan 0.000 0.528 314 Q N -0.577 119.192 119.800 -0.053 0.000 2.302 314 Q HA 0.087 4.410 4.340 -0.029 0.000 0.202 314 Q C 2.193 178.174 176.000 -0.033 0.000 0.936 314 Q CA 0.220 56.003 55.803 -0.033 0.000 0.886 314 Q CB 0.206 28.924 28.738 -0.035 0.000 0.986 314 Q HN 0.227 nan 8.270 nan 0.000 0.487 315 M N 0.090 119.662 119.600 -0.047 0.000 2.099 315 M HA -0.148 4.315 4.480 -0.029 0.000 0.262 315 M C 2.214 178.496 176.300 -0.030 0.000 1.067 315 M CA 1.237 56.512 55.300 -0.042 0.000 1.124 315 M CB -0.307 32.262 32.600 -0.052 0.000 1.353 315 M HN 0.103 nan 8.290 nan 0.000 0.410 316 V N 0.700 120.601 119.914 -0.021 0.000 2.255 316 V HA -0.304 3.798 4.120 -0.029 0.000 0.247 316 V C 2.549 178.642 176.094 -0.001 0.000 1.051 316 V CA 2.232 64.527 62.300 -0.007 0.000 1.018 316 V CB -1.169 30.663 31.823 0.014 0.000 0.641 316 V HN 0.610 nan 8.190 nan 0.000 0.445 317 S N 1.324 117.026 115.700 0.003 0.000 2.353 317 S HA -0.248 4.205 4.470 -0.029 0.000 0.222 317 S C 2.166 176.771 174.600 0.008 0.000 1.035 317 S CA 1.583 59.789 58.200 0.010 0.000 1.025 317 S CB -0.918 62.288 63.200 0.010 0.000 0.902 317 S HN 0.635 nan 8.310 nan 0.000 0.440 318 A N 2.213 125.031 122.820 -0.003 0.000 1.917 318 A HA 0.001 4.303 4.320 -0.029 0.000 0.219 318 A C 2.396 179.977 177.584 -0.004 0.000 1.182 318 A CA 1.764 53.796 52.037 -0.007 0.000 0.633 318 A CB -0.991 17.996 19.000 -0.022 0.000 0.819 318 A HN 0.557 nan 8.150 nan 0.000 0.448 319 L N -0.840 120.379 121.223 -0.008 0.000 2.027 319 L HA -0.160 4.162 4.340 -0.029 0.000 0.206 319 L C 2.601 179.502 176.870 0.052 0.000 1.074 319 L CA 1.068 55.915 54.840 0.011 0.000 0.745 319 L CB -0.612 41.439 42.059 -0.014 0.000 0.898 319 L HN 0.371 nan 8.230 nan 0.000 0.433 320 L N -0.197 121.045 121.223 0.033 0.000 2.081 320 L HA -0.280 4.043 4.340 -0.029 0.000 0.212 320 L C 2.173 179.083 176.870 0.066 0.000 1.080 320 L CA 1.258 56.126 54.840 0.047 0.000 0.754 320 L CB -0.657 41.424 42.059 0.037 0.000 0.893 320 L HN 0.370 nan 8.230 nan 0.000 0.433 321 D N -0.208 120.226 120.400 0.057 0.000 2.224 321 D HA -0.075 4.547 4.640 -0.029 0.000 0.205 321 D C 2.134 178.486 176.300 0.087 0.000 0.965 321 D CA 1.259 55.295 54.000 0.061 0.000 0.852 321 D CB 0.143 40.968 40.800 0.042 0.000 0.947 321 D HN 0.322 nan 8.370 nan 0.000 0.494 322 A N 0.836 123.721 122.820 0.107 0.000 2.067 322 A HA -0.072 4.231 4.320 -0.029 0.000 0.217 322 A C 1.008 178.793 177.584 0.334 0.000 1.156 322 A CA 0.212 52.347 52.037 0.163 0.000 0.683 322 A CB -0.087 18.952 19.000 0.064 0.000 0.808 322 A HN -0.039 nan 8.150 nan 0.000 0.455 323 E N 1.212 121.571 120.200 0.264 0.000 2.975 323 E HA -0.046 4.287 4.350 -0.029 0.000 0.269 323 E C -2.101 174.573 176.600 0.125 0.000 0.905 323 E CA -0.160 56.339 56.400 0.164 0.000 0.967 323 E CB 0.177 29.935 29.700 0.097 0.000 0.925 323 E HN 0.400 nan 8.360 nan 0.000 0.507 324 P HA 0.287 nan 4.420 nan 0.000 0.278 324 P C -2.328 174.935 177.300 -0.062 0.000 1.266 324 P CA -1.192 61.914 63.100 0.009 0.000 0.807 324 P CB -0.019 31.659 31.700 -0.037 0.000 1.094 325 P HA 0.350 nan 4.420 nan 0.000 0.279 325 P C -0.326 176.880 177.300 -0.156 0.000 1.282 325 P CA -0.285 62.729 63.100 -0.143 0.000 0.788 325 P CB 0.723 32.301 31.700 -0.204 0.000 1.139 326 I N 0.185 120.685 120.570 -0.117 0.000 2.336 326 I HA 0.243 4.396 4.170 -0.029 0.000 0.292 326 I C 0.339 176.354 176.117 -0.168 0.000 0.991 326 I CA -0.777 60.439 61.300 -0.139 0.000 1.227 326 I CB 0.833 38.748 38.000 -0.142 0.000 1.366 326 I HN 0.076 nan 8.210 nan 0.000 0.466 327 L N 6.310 127.447 121.223 -0.144 0.000 2.360 327 L HA 0.430 4.752 4.340 -0.029 0.000 0.271 327 L C -0.796 175.999 176.870 -0.125 0.000 1.057 327 L CA -0.734 54.068 54.840 -0.063 0.000 0.803 327 L CB 0.807 42.876 42.059 0.017 0.000 1.207 327 L HN 0.391 nan 8.230 nan 0.000 0.445 328 Y N -0.059 120.269 120.300 0.047 0.000 2.335 328 Y HA 0.266 4.800 4.550 -0.026 0.000 0.323 328 Y C 0.902 176.854 175.900 0.086 0.000 1.224 328 Y CA -0.208 57.932 58.100 0.067 0.000 1.241 328 Y CB 1.787 40.284 38.460 0.062 0.000 1.235 328 Y HN 0.642 nan 8.280 nan 0.000 0.492 329 S N 0.724 116.587 115.700 0.272 0.000 2.686 329 S HA 0.150 4.602 4.470 -0.029 0.000 0.270 329 S C 0.431 175.167 174.600 0.226 0.000 1.194 329 S CA -0.662 57.670 58.200 0.221 0.000 0.990 329 S CB 0.968 64.290 63.200 0.203 0.000 1.029 329 S HN 0.736 nan 8.310 nan 0.000 0.560 330 E N 0.391 120.702 120.200 0.186 0.000 2.394 330 E HA 0.002 4.335 4.350 -0.029 0.000 0.191 330 E C -0.397 176.302 176.600 0.165 0.000 1.044 330 E CA -0.564 55.920 56.400 0.141 0.000 0.939 330 E CB -0.824 28.936 29.700 0.101 0.000 1.089 330 E HN 0.775 nan 8.360 nan 0.000 0.456 331 Y N 2.240 122.592 120.300 0.086 0.000 2.677 331 Y HA 0.018 4.550 4.550 -0.030 0.000 0.335 331 Y C -0.137 175.780 175.900 0.028 0.000 1.162 331 Y CA -0.515 57.632 58.100 0.078 0.000 1.483 331 Y CB 0.466 39.007 38.460 0.135 0.000 1.209 331 Y HN -0.146 nan 8.280 nan 0.000 0.528 332 D N 9.968 130.227 120.400 -0.234 0.000 2.402 332 D HA 0.110 4.732 4.640 -0.029 0.000 0.235 332 D C -1.671 174.158 176.300 -0.786 0.000 1.226 332 D CA -2.537 51.226 54.000 -0.395 0.000 0.918 332 D CB 1.197 41.894 40.800 -0.172 0.000 1.043 332 D HN 0.415 nan 8.370 nan 0.000 0.506 333 P HA -0.119 nan 4.420 nan 0.000 0.225 333 P C 0.988 178.070 177.300 -0.363 0.000 1.148 333 P CA 0.883 63.370 63.100 -1.020 0.000 0.779 333 P CB -0.074 31.277 31.700 -0.581 0.000 0.780 334 T N -3.168 111.218 114.554 -0.280 0.000 3.148 334 T HA -0.009 4.324 4.350 -0.029 0.000 0.253 334 T C 1.019 175.639 174.700 -0.133 0.000 1.134 334 T CA -0.241 61.766 62.100 -0.155 0.000 1.051 334 T CB -0.335 68.461 68.868 -0.120 0.000 0.959 334 T HN 0.072 nan 8.240 nan 0.000 0.525 335 R N 2.090 122.488 120.500 -0.170 0.000 2.387 335 R HA 0.452 4.774 4.340 -0.029 0.000 0.314 335 R C -2.949 173.226 176.300 -0.209 0.000 0.958 335 R CA -2.086 53.929 56.100 -0.141 0.000 0.846 335 R CB 0.847 31.080 30.300 -0.111 0.000 1.147 335 R HN 0.058 nan 8.270 nan 0.000 0.447 336 P HA 0.147 nan 4.420 nan 0.000 0.274 336 P C -0.752 176.396 177.300 -0.253 0.000 1.264 336 P CA -0.172 62.810 63.100 -0.198 0.000 0.795 336 P CB 0.422 32.090 31.700 -0.053 0.000 1.064 337 F N -0.457 119.515 119.950 0.037 0.000 2.425 337 F HA 0.364 4.874 4.527 -0.029 0.000 0.331 337 F C 1.275 177.071 175.800 -0.006 0.000 1.085 337 F CA -0.021 57.984 58.000 0.009 0.000 1.028 337 F CB 1.628 40.610 39.000 -0.029 0.000 1.177 337 F HN 0.298 nan 8.300 nan 0.000 0.487 338 S N 0.495 116.327 115.700 0.220 0.000 2.745 338 S HA 0.322 4.774 4.470 -0.029 0.000 0.306 338 S C 0.618 175.263 174.600 0.076 0.000 1.137 338 S CA -0.771 57.495 58.200 0.109 0.000 0.900 338 S CB 1.679 64.919 63.200 0.066 0.000 1.176 338 S HN 0.767 nan 8.310 nan 0.000 0.520 339 E N 0.343 120.559 120.200 0.027 0.000 2.077 339 E HA -0.129 4.203 4.350 -0.029 0.000 0.193 339 E C 2.012 178.614 176.600 0.004 0.000 0.989 339 E CA 1.312 57.710 56.400 -0.004 0.000 0.800 339 E CB -0.487 29.205 29.700 -0.013 0.000 0.746 339 E HN 0.761 nan 8.360 nan 0.000 0.452 340 A N 0.704 123.534 122.820 0.017 0.000 1.968 340 A HA -0.140 4.163 4.320 -0.029 0.000 0.217 340 A C 2.292 179.899 177.584 0.038 0.000 1.169 340 A CA 1.690 53.737 52.037 0.017 0.000 0.638 340 A CB -0.508 18.500 19.000 0.013 0.000 0.812 340 A HN 0.436 nan 8.150 nan 0.000 0.446 341 S N -0.741 115.003 115.700 0.074 0.000 2.371 341 S HA -0.121 4.331 4.470 -0.029 0.000 0.224 341 S C 2.024 176.705 174.600 0.135 0.000 1.029 341 S CA 1.345 59.618 58.200 0.121 0.000 0.978 341 S CB -0.493 62.806 63.200 0.166 0.000 0.833 341 S HN 0.346 nan 8.310 nan 0.000 0.466 342 M N 1.205 120.865 119.600 0.099 0.000 2.399 342 M HA -0.096 4.366 4.480 -0.029 0.000 0.263 342 M C 2.416 178.674 176.300 -0.070 0.000 1.067 342 M CA 1.743 57.004 55.300 -0.065 0.000 1.084 342 M CB -1.117 31.386 32.600 -0.162 0.000 1.252 342 M HN 0.330 nan 8.290 nan 0.000 0.454 343 M N -0.122 119.450 119.600 -0.047 0.000 2.113 343 M HA -0.188 4.275 4.480 -0.029 0.000 0.255 343 M C 2.303 178.597 176.300 -0.009 0.000 1.073 343 M CA 2.201 57.485 55.300 -0.028 0.000 1.091 343 M CB -2.508 30.082 32.600 -0.015 0.000 1.309 343 M HN 0.499 nan 8.290 nan 0.000 0.407 344 G N 0.212 109.019 108.800 0.011 0.000 2.529 344 G HA2 -0.232 3.711 3.960 -0.029 0.000 0.219 344 G HA3 -0.232 3.711 3.960 -0.029 0.000 0.219 344 G C 1.721 176.642 174.900 0.035 0.000 1.177 344 G CA 1.075 46.192 45.100 0.027 0.000 0.773 344 G HN 0.435 nan 8.290 nan 0.000 0.573 345 L N -0.228 121.021 121.223 0.043 0.000 2.012 345 L HA -0.055 4.267 4.340 -0.029 0.000 0.210 345 L C 2.994 179.864 176.870 0.000 0.000 1.073 345 L CA 0.886 55.756 54.840 0.050 0.000 0.748 345 L CB -0.423 41.684 42.059 0.079 0.000 0.891 345 L HN 0.217 nan 8.230 nan 0.000 0.431 346 L N -0.782 120.399 121.223 -0.070 0.000 2.156 346 L HA -0.149 4.174 4.340 -0.029 0.000 0.208 346 L C 2.762 179.635 176.870 0.005 0.000 1.095 346 L CA 1.592 56.369 54.840 -0.106 0.000 0.770 346 L CB -0.791 41.116 42.059 -0.253 0.000 0.914 346 L HN 0.457 nan 8.230 nan 0.000 0.439 347 T N -3.587 110.981 114.554 0.024 0.000 2.851 347 T HA -0.145 4.187 4.350 -0.029 0.000 0.262 347 T C 1.837 176.572 174.700 0.059 0.000 1.043 347 T CA 0.978 63.112 62.100 0.057 0.000 1.140 347 T CB -0.428 68.467 68.868 0.045 0.000 0.872 347 T HN 0.194 nan 8.240 nan 0.000 0.446 348 N N 1.601 120.331 118.700 0.051 0.000 2.094 348 N HA -0.117 4.606 4.740 -0.029 0.000 0.191 348 N C 1.901 177.456 175.510 0.075 0.000 1.023 348 N CA 1.631 54.715 53.050 0.058 0.000 0.857 348 N CB -0.626 37.898 38.487 0.062 0.000 1.013 348 N HN 0.447 nan 8.380 nan 0.000 0.426 349 L N 0.993 122.265 121.223 0.082 0.000 2.005 349 L HA 0.034 4.356 4.340 -0.029 0.000 0.207 349 L C 2.409 179.348 176.870 0.115 0.000 1.072 349 L CA 2.174 57.074 54.840 0.101 0.000 0.744 349 L CB -1.114 41.005 42.059 0.100 0.000 0.895 349 L HN 0.194 nan 8.230 nan 0.000 0.433 350 A N -0.605 122.292 122.820 0.128 0.000 1.908 350 A HA -0.331 3.972 4.320 -0.029 0.000 0.218 350 A C 2.055 179.720 177.584 0.135 0.000 1.181 350 A CA 2.114 54.252 52.037 0.168 0.000 0.627 350 A CB -1.217 17.922 19.000 0.231 0.000 0.818 350 A HN 0.666 nan 8.150 nan 0.000 0.445 351 D N -0.912 119.541 120.400 0.089 0.000 2.123 351 D HA -0.177 4.445 4.640 -0.029 0.000 0.196 351 D C 2.127 178.462 176.300 0.058 0.000 0.992 351 D CA 1.604 55.630 54.000 0.044 0.000 0.833 351 D CB -0.122 40.693 40.800 0.026 0.000 0.954 351 D HN 0.451 nan 8.370 nan 0.000 0.455 352 R N -0.124 120.429 120.500 0.088 0.000 2.115 352 R HA 0.008 4.330 4.340 -0.029 0.000 0.226 352 R C 2.293 178.703 176.300 0.182 0.000 1.100 352 R CA 1.054 57.223 56.100 0.115 0.000 0.980 352 R CB -0.062 30.318 30.300 0.133 0.000 0.875 352 R HN 0.376 nan 8.270 nan 0.000 0.445 353 E N 0.377 120.680 120.200 0.172 0.000 2.150 353 E HA -0.174 4.159 4.350 -0.029 0.000 0.193 353 E C 1.674 178.377 176.600 0.172 0.000 0.985 353 E CA 0.687 57.201 56.400 0.190 0.000 0.814 353 E CB 0.034 29.815 29.700 0.135 0.000 0.752 353 E HN 0.111 nan 8.360 nan 0.000 0.466 354 L N 0.503 121.800 121.223 0.124 0.000 2.079 354 L HA -0.177 4.145 4.340 -0.029 0.000 0.210 354 L C 2.341 179.250 176.870 0.065 0.000 1.081 354 L CA 1.276 56.169 54.840 0.088 0.000 0.752 354 L CB -0.791 41.270 42.059 0.004 0.000 0.896 354 L HN 0.012 nan 8.230 nan 0.000 0.433 355 V N -1.247 118.679 119.914 0.021 0.000 2.358 355 V HA -0.286 3.816 4.120 -0.029 0.000 0.246 355 V C 2.511 178.568 176.094 -0.062 0.000 1.047 355 V CA 1.510 63.776 62.300 -0.057 0.000 1.035 355 V CB -0.865 30.866 31.823 -0.155 0.000 0.658 355 V HN 0.496 nan 8.190 nan 0.000 0.452 356 H N 0.177 119.292 119.070 0.075 0.000 2.389 356 H HA -0.092 4.444 4.556 -0.032 0.000 0.299 356 H C 2.386 177.796 175.328 0.137 0.000 1.081 356 H CA 2.119 58.221 56.048 0.090 0.000 1.345 356 H CB -0.189 29.611 29.762 0.064 0.000 1.393 356 H HN 0.574 nan 8.280 nan 0.000 0.520 357 M N 0.137 119.877 119.600 0.234 0.000 2.229 357 M HA -0.043 4.420 4.480 -0.029 0.000 0.264 357 M C 1.871 178.381 176.300 0.349 0.000 1.063 357 M CA 1.486 56.940 55.300 0.256 0.000 1.114 357 M CB -0.382 32.297 32.600 0.132 0.000 1.387 357 M HN -0.001 nan 8.290 nan 0.000 0.420 358 I N 1.507 122.199 120.570 0.203 0.000 2.179 358 I HA -0.270 3.882 4.170 -0.029 0.000 0.242 358 I C 1.498 177.689 176.117 0.125 0.000 1.088 358 I CA 1.637 63.024 61.300 0.144 0.000 1.357 358 I CB -0.709 37.349 38.000 0.097 0.000 1.051 358 I HN 0.428 nan 8.210 nan 0.000 0.409 359 N N -0.541 118.238 118.700 0.133 0.000 2.550 359 N HA -0.189 4.534 4.740 -0.029 0.000 0.186 359 N C 1.286 176.888 175.510 0.153 0.000 1.110 359 N CA 0.606 53.725 53.050 0.114 0.000 0.912 359 N CB -0.149 38.395 38.487 0.095 0.000 0.968 359 N HN 0.516 nan 8.380 nan 0.000 0.448 360 W N 0.953 122.250 121.300 -0.005 0.000 2.525 360 W HA 0.265 4.825 4.660 -0.166 0.000 0.288 360 W C 2.035 178.485 176.519 -0.116 0.000 1.200 360 W CA 0.660 57.984 57.345 -0.035 0.000 1.349 360 W CB -0.333 29.113 29.460 -0.023 0.000 1.102 360 W HN -0.042 nan 8.180 nan 0.000 0.558 361 A N 1.281 123.896 122.820 -0.342 0.000 1.978 361 A HA -0.196 4.107 4.320 -0.029 0.000 0.220 361 A C 1.904 179.098 177.584 -0.650 0.000 1.170 361 A CA 1.793 53.271 52.037 -0.931 0.000 0.636 361 A CB -0.661 17.818 19.000 -0.869 0.000 0.810 361 A HN 0.385 nan 8.150 nan 0.000 0.448 362 K N -0.576 119.698 120.400 -0.210 0.000 2.362 362 K HA -0.049 4.254 4.320 -0.029 0.000 0.200 362 K C 1.116 177.677 176.600 -0.064 0.000 1.046 362 K CA 0.831 57.120 56.287 0.004 0.000 0.952 362 K CB -0.032 32.501 32.500 0.056 0.000 0.753 362 K HN 0.477 nan 8.250 nan 0.000 0.466 363 R N 0.729 121.109 120.500 -0.199 0.000 2.468 363 R HA 0.123 4.445 4.340 -0.029 0.000 0.280 363 R C 0.114 176.255 176.300 -0.265 0.000 0.963 363 R CA -0.065 55.934 56.100 -0.169 0.000 1.083 363 R CB 0.644 30.884 30.300 -0.101 0.000 1.200 363 R HN -0.104 nan 8.270 nan 0.000 0.541 364 V N 3.387 123.060 119.914 -0.402 0.000 2.383 364 V HA 0.294 4.397 4.120 -0.029 0.000 0.275 364 V C -2.347 173.661 176.094 -0.144 0.000 1.036 364 V CA -2.687 59.386 62.300 -0.379 0.000 0.889 364 V CB 1.255 32.676 31.823 -0.669 0.000 0.985 364 V HN 0.036 nan 8.190 nan 0.000 0.459 365 P HA 0.177 nan 4.420 nan 0.000 0.259 365 P C 0.918 178.240 177.300 0.037 0.000 1.163 365 P CA 1.778 64.866 63.100 -0.020 0.000 0.760 365 P CB 0.408 32.088 31.700 -0.034 0.000 0.762 366 G N 2.680 111.538 108.800 0.096 0.000 2.317 366 G HA2 -0.386 3.556 3.960 -0.029 0.000 0.227 366 G HA3 -0.386 3.556 3.960 -0.029 0.000 0.227 366 G C 0.959 175.974 174.900 0.192 0.000 1.042 366 G CA 0.233 45.457 45.100 0.207 0.000 0.623 366 G HN 0.502 nan 8.290 nan 0.000 0.509 367 F N 1.360 121.306 119.950 -0.007 0.000 2.095 367 F HA 0.092 4.610 4.527 -0.014 0.000 0.298 367 F C 2.618 178.406 175.800 -0.021 0.000 1.104 367 F CA 2.635 60.620 58.000 -0.024 0.000 1.232 367 F CB -0.154 38.788 39.000 -0.096 0.000 0.987 367 F HN 0.175 nan 8.300 nan 0.000 0.475 368 V N 0.112 120.086 119.914 0.100 0.000 2.913 368 V HA -0.214 3.888 4.120 -0.029 0.000 0.260 368 V C 1.473 177.521 176.094 -0.076 0.000 1.098 368 V CA 2.122 64.428 62.300 0.009 0.000 1.121 368 V CB -0.606 31.248 31.823 0.051 0.000 0.714 368 V HN 0.306 nan 8.190 nan 0.000 0.487 369 D N -0.144 120.207 120.400 -0.081 0.000 2.269 369 D HA 0.016 4.639 4.640 -0.029 0.000 0.208 369 D C 0.725 176.896 176.300 -0.215 0.000 0.963 369 D CA 0.381 54.291 54.000 -0.149 0.000 0.864 369 D CB -0.022 40.662 40.800 -0.193 0.000 0.936 369 D HN 0.312 nan 8.370 nan 0.000 0.505 370 L N 1.386 122.468 121.223 -0.236 0.000 2.436 370 L HA 0.115 4.438 4.340 -0.029 0.000 0.265 370 L C 1.211 177.940 176.870 -0.235 0.000 1.168 370 L CA -0.189 54.492 54.840 -0.266 0.000 0.815 370 L CB 0.544 42.401 42.059 -0.336 0.000 1.109 370 L HN -0.046 nan 8.230 nan 0.000 0.462 371 T N -0.450 113.989 114.554 -0.191 0.000 2.855 371 T HA 0.038 4.370 4.350 -0.029 0.000 0.314 371 T C 1.412 176.049 174.700 -0.104 0.000 1.077 371 T CA -0.702 61.326 62.100 -0.120 0.000 1.095 371 T CB 0.450 69.272 68.868 -0.076 0.000 0.987 371 T HN 0.349 nan 8.240 nan 0.000 0.546 372 L N 1.233 122.429 121.223 -0.046 0.000 2.012 372 L HA -0.166 4.156 4.340 -0.029 0.000 0.210 372 L C 2.646 179.531 176.870 0.026 0.000 1.073 372 L CA 2.212 57.042 54.840 -0.015 0.000 0.748 372 L CB -1.641 40.428 42.059 0.017 0.000 0.891 372 L HN 0.990 nan 8.230 nan 0.000 0.431 373 H N -0.443 118.614 119.070 -0.022 0.000 2.387 373 H HA -0.153 4.386 4.556 -0.028 0.000 0.299 373 H C 1.489 176.866 175.328 0.081 0.000 1.090 373 H CA 1.630 57.693 56.048 0.025 0.000 1.332 373 H CB 0.249 30.014 29.762 0.006 0.000 1.386 373 H HN 0.344 nan 8.280 nan 0.000 0.516 374 D N 0.617 120.961 120.400 -0.093 0.000 2.183 374 D HA -0.106 4.516 4.640 -0.029 0.000 0.203 374 D C 2.326 178.649 176.300 0.038 0.000 0.969 374 D CA 0.633 54.605 54.000 -0.046 0.000 0.842 374 D CB -0.082 40.566 40.800 -0.254 0.000 0.957 374 D HN 0.573 nan 8.370 nan 0.000 0.484 375 Q N 0.239 119.953 119.800 -0.142 0.000 2.079 375 Q HA -0.082 4.240 4.340 -0.029 0.000 0.200 375 Q C 2.411 178.487 176.000 0.128 0.000 0.974 375 Q CA 0.740 56.411 55.803 -0.220 0.000 0.840 375 Q CB 0.070 28.610 28.738 -0.330 0.000 0.898 375 Q HN 0.109 nan 8.270 nan 0.000 0.430 376 V N 0.334 120.294 119.914 0.078 0.000 2.287 376 V HA -0.315 3.787 4.120 -0.029 0.000 0.248 376 V C 2.136 178.288 176.094 0.097 0.000 1.053 376 V CA 2.386 64.742 62.300 0.094 0.000 1.027 376 V CB -0.633 31.222 31.823 0.053 0.000 0.646 376 V HN 0.446 nan 8.190 nan 0.000 0.447 377 H N -0.185 118.869 119.070 -0.027 0.000 2.321 377 H HA -0.126 4.413 4.556 -0.030 0.000 0.300 377 H C 2.092 177.422 175.328 0.004 0.000 1.087 377 H CA 2.030 58.051 56.048 -0.045 0.000 1.319 377 H CB -0.235 29.484 29.762 -0.072 0.000 1.379 377 H HN 0.299 nan 8.280 nan 0.000 0.501 378 L N -0.388 120.899 121.223 0.108 0.000 2.042 378 L HA -0.192 4.130 4.340 -0.029 0.000 0.210 378 L C 2.363 179.313 176.870 0.133 0.000 1.076 378 L CA 0.668 55.579 54.840 0.119 0.000 0.749 378 L CB -0.481 41.799 42.059 0.368 0.000 0.893 378 L HN 0.355 nan 8.230 nan 0.000 0.432 379 L N 0.107 121.462 121.223 0.220 0.000 2.046 379 L HA -0.096 4.226 4.340 -0.029 0.000 0.208 379 L C 1.621 178.630 176.870 0.231 0.000 1.077 379 L CA 1.355 56.330 54.840 0.225 0.000 0.747 379 L CB -0.874 41.322 42.059 0.228 0.000 0.896 379 L HN 0.303 nan 8.230 nan 0.000 0.432 383 W N 0.370 121.711 121.300 0.068 0.000 2.305 383 W HA -0.206 4.433 4.660 -0.035 0.000 0.308 383 W C 1.091 177.623 176.519 0.021 0.000 1.226 383 W CA 1.766 59.142 57.345 0.052 0.000 1.253 383 W CB -1.064 28.435 29.460 0.064 0.000 1.146 383 W HN 0.391 nan 8.180 nan 0.000 0.507 384 L N 1.465 122.099 121.223 -0.983 0.000 2.270 384 L HA 0.070 4.393 4.340 -0.029 0.000 0.210 384 L C 2.538 179.157 176.870 -0.418 0.000 1.104 384 L CA 1.713 55.993 54.840 -0.932 0.000 0.804 384 L CB -0.735 40.466 42.059 -1.431 0.000 0.937 384 L HN -0.072 nan 8.230 nan 0.000 0.450 385 E N -0.256 119.756 120.200 -0.313 0.000 2.077 385 E HA -0.220 4.113 4.350 -0.029 0.000 0.193 385 E C 2.202 178.743 176.600 -0.098 0.000 0.989 385 E CA 1.712 58.013 56.400 -0.166 0.000 0.800 385 E CB -0.117 29.517 29.700 -0.110 0.000 0.746 385 E HN 0.537 nan 8.360 nan 0.000 0.452 386 I N 0.495 121.018 120.570 -0.079 0.000 2.202 386 I HA -0.250 3.902 4.170 -0.029 0.000 0.242 386 I C 2.224 178.296 176.117 -0.075 0.000 1.091 386 I CA 0.534 61.790 61.300 -0.072 0.000 1.368 386 I CB -0.159 37.809 38.000 -0.053 0.000 1.058 386 I HN 0.143 nan 8.210 nan 0.000 0.410 387 L N 0.118 121.311 121.223 -0.051 0.000 2.012 387 L HA -0.229 4.094 4.340 -0.029 0.000 0.210 387 L C 2.549 179.392 176.870 -0.045 0.000 1.073 387 L CA 2.021 56.848 54.840 -0.021 0.000 0.748 387 L CB -0.654 41.422 42.059 0.028 0.000 0.891 387 L HN 0.198 nan 8.230 nan 0.000 0.431 388 M N -1.723 117.828 119.600 -0.083 0.000 2.086 388 M HA -0.239 4.224 4.480 -0.029 0.000 0.261 388 M C 2.335 178.615 176.300 -0.034 0.000 1.067 388 M CA 1.775 57.020 55.300 -0.093 0.000 1.116 388 M CB -0.352 32.171 32.600 -0.129 0.000 1.348 388 M HN 0.243 nan 8.290 nan 0.000 0.407 389 I N -0.069 120.527 120.570 0.043 0.000 2.439 389 I HA -0.126 4.026 4.170 -0.029 0.000 0.251 389 I C 2.164 178.471 176.117 0.317 0.000 1.139 389 I CA 1.175 62.598 61.300 0.205 0.000 1.438 389 I CB -0.353 37.800 38.000 0.254 0.000 1.085 389 I HN 0.265 nan 8.210 nan 0.000 0.427 390 G N 1.357 110.288 108.800 0.218 0.000 2.459 390 G HA2 -0.331 3.612 3.960 -0.029 0.000 0.217 390 G HA3 -0.331 3.612 3.960 -0.029 0.000 0.217 390 G C 1.559 176.516 174.900 0.095 0.000 1.183 390 G CA 1.099 46.336 45.100 0.227 0.000 0.776 390 G HN 0.427 nan 8.290 nan 0.000 0.552 391 L N 0.905 122.105 121.223 -0.037 0.000 2.012 391 L HA -0.066 4.256 4.340 -0.029 0.000 0.210 391 L C 2.862 179.616 176.870 -0.193 0.000 1.073 391 L CA 1.740 56.455 54.840 -0.208 0.000 0.748 391 L CB -0.736 41.106 42.059 -0.362 0.000 0.891 391 L HN 0.079 nan 8.230 nan 0.000 0.431 392 V N -0.435 119.423 119.914 -0.094 0.000 2.392 392 V HA -0.317 3.785 4.120 -0.029 0.000 0.249 392 V C 2.201 178.347 176.094 0.087 0.000 1.059 392 V CA 2.210 64.472 62.300 -0.063 0.000 1.051 392 V CB -1.009 30.774 31.823 -0.066 0.000 0.658 392 V HN 0.801 nan 8.190 nan 0.000 0.455 393 W N 1.336 122.613 121.300 -0.039 0.000 2.409 393 W HA -0.128 4.558 4.660 0.044 0.000 0.299 393 W C 2.468 178.848 176.519 -0.231 0.000 1.203 393 W CA 1.235 58.457 57.345 -0.205 0.000 1.298 393 W CB -0.203 28.798 29.460 -0.764 0.000 1.127 393 W HN 0.172 nan 8.180 nan 0.000 0.528 394 R N 0.361 120.629 120.500 -0.386 0.000 2.148 394 R HA -0.087 4.235 4.340 -0.029 0.000 0.227 394 R C 2.175 178.270 176.300 -0.343 0.000 1.103 394 R CA 1.717 57.555 56.100 -0.436 0.000 0.983 394 R CB -0.478 29.666 30.300 -0.260 0.000 0.874 394 R HN 0.038 nan 8.270 nan 0.000 0.451 395 S N 0.726 116.259 115.700 -0.278 0.000 2.528 395 S HA 0.031 4.483 4.470 -0.029 0.000 0.219 395 S C 1.629 176.163 174.600 -0.109 0.000 0.985 395 S CA 0.062 58.153 58.200 -0.182 0.000 0.914 395 S CB 0.099 63.154 63.200 -0.242 0.000 0.776 395 S HN 0.240 nan 8.310 nan 0.000 0.526 396 M N 2.063 121.539 119.600 -0.207 0.000 2.116 396 M HA -0.255 4.207 4.480 -0.029 0.000 0.255 396 M C 1.575 177.778 176.300 -0.163 0.000 1.075 396 M CA 1.839 57.034 55.300 -0.175 0.000 1.087 396 M CB -0.203 32.219 32.600 -0.297 0.000 1.340 396 M HN 0.402 nan 8.290 nan 0.000 0.402 397 E N -1.793 118.280 120.200 -0.211 0.000 2.437 397 E HA 0.031 4.364 4.350 -0.029 0.000 0.195 397 E C -0.480 175.864 176.600 -0.426 0.000 1.029 397 E CA -0.084 56.147 56.400 -0.282 0.000 0.948 397 E CB -0.124 29.372 29.700 -0.339 0.000 1.082 397 E HN 0.562 nan 8.360 nan 0.000 0.456 398 H N 1.529 120.511 119.070 -0.146 0.000 2.348 398 H HA 0.256 4.793 4.556 -0.032 0.000 0.232 398 H C -2.512 172.758 175.328 -0.097 0.000 1.419 398 H CA -2.122 53.858 56.048 -0.113 0.000 1.416 398 H CB 0.716 30.406 29.762 -0.121 0.000 1.510 398 H HN 0.146 nan 8.280 nan 0.000 0.507 399 P HA -0.045 nan 4.420 nan 0.000 0.262 399 P C 1.217 178.513 177.300 -0.008 0.000 1.182 399 P CA 1.229 64.312 63.100 -0.028 0.000 0.761 399 P CB 0.543 32.220 31.700 -0.040 0.000 0.795 400 G N 1.405 110.196 108.800 -0.015 0.000 2.189 400 G HA2 -0.287 3.656 3.960 -0.029 0.000 0.267 400 G HA3 -0.287 3.656 3.960 -0.029 0.000 0.267 400 G C 0.135 175.040 174.900 0.008 0.000 0.975 400 G CA 0.370 45.469 45.100 -0.001 0.000 0.644 400 G HN 0.555 nan 8.290 nan 0.000 0.537 401 K N -0.542 119.855 120.400 -0.005 0.000 2.318 401 K HA 0.784 5.086 4.320 -0.029 0.000 0.249 401 K C -0.141 176.387 176.600 -0.119 0.000 0.942 401 K CA -0.621 55.654 56.287 -0.019 0.000 0.808 401 K CB 1.584 34.095 32.500 0.019 0.000 1.189 401 K HN 0.097 nan 8.250 nan 0.000 0.428 402 L N 3.960 125.075 121.223 -0.179 0.000 2.280 402 L HA 0.428 4.750 4.340 -0.029 0.000 0.287 402 L C -0.535 176.111 176.870 -0.373 0.000 1.023 402 L CA -0.750 53.848 54.840 -0.404 0.000 0.819 402 L CB 1.073 42.727 42.059 -0.676 0.000 1.212 402 L HN 0.441 nan 8.230 nan 0.000 0.420 403 L N 3.609 124.571 121.223 -0.434 0.000 2.387 403 L HA 0.185 4.507 4.340 -0.029 0.000 0.267 403 L C 0.600 177.269 176.870 -0.334 0.000 1.197 403 L CA 0.045 54.669 54.840 -0.360 0.000 1.070 403 L CB -0.063 41.721 42.059 -0.459 0.000 1.349 403 L HN 0.517 nan 8.230 nan 0.000 0.422 404 F N 2.657 122.493 119.950 -0.190 0.000 2.234 404 F HA 0.082 4.593 4.527 -0.027 0.000 0.299 404 F C 1.390 177.115 175.800 -0.125 0.000 1.087 404 F CA 0.904 58.816 58.000 -0.146 0.000 1.340 404 F CB -0.017 38.910 39.000 -0.122 0.000 1.031 404 F HN 0.518 nan 8.300 nan 0.000 0.500 405 A N -1.723 121.116 122.820 0.031 0.000 2.605 405 A HA 0.469 4.771 4.320 -0.029 0.000 0.294 405 A C -2.141 175.379 177.584 -0.107 0.000 1.062 405 A CA -1.068 50.924 52.037 -0.075 0.000 0.682 405 A CB 0.348 19.346 19.000 -0.004 0.000 1.278 405 A HN -0.169 nan 8.150 nan 0.000 0.410 406 P HA -0.196 nan 4.420 nan 0.000 0.218 406 P C 0.803 178.157 177.300 0.091 0.000 1.146 406 P CA 2.158 65.182 63.100 -0.127 0.000 0.820 406 P CB -0.064 31.491 31.700 -0.241 0.000 0.778 407 N N -2.179 116.648 118.700 0.212 0.000 2.236 407 N HA 0.100 4.823 4.740 -0.029 0.000 0.196 407 N C 0.065 175.777 175.510 0.336 0.000 1.114 407 N CA -0.281 52.966 53.050 0.328 0.000 0.859 407 N CB 0.034 38.780 38.487 0.432 0.000 0.982 407 N HN -0.017 nan 8.380 nan 0.000 0.493 408 L N 1.553 122.886 121.223 0.184 0.000 2.462 408 L HA 0.482 4.804 4.340 -0.029 0.000 0.255 408 L C -1.577 175.339 176.870 0.076 0.000 1.076 408 L CA -0.825 54.072 54.840 0.095 0.000 0.920 408 L CB 1.364 43.466 42.059 0.071 0.000 1.214 408 L HN 0.130 nan 8.230 nan 0.000 0.472 409 L N 4.351 125.610 121.223 0.060 0.000 2.277 409 L HA 0.561 4.883 4.340 -0.029 0.000 0.284 409 L C -1.332 175.577 176.870 0.064 0.000 1.028 409 L CA -0.224 54.628 54.840 0.020 0.000 0.835 409 L CB 1.034 43.086 42.059 -0.012 0.000 1.215 409 L HN 0.348 nan 8.230 nan 0.000 0.425 410 L N 4.214 125.506 121.223 0.115 0.000 2.275 410 L HA 0.391 4.714 4.340 -0.029 0.000 0.288 410 L C -0.047 176.925 176.870 0.169 0.000 1.046 410 L CA -0.237 54.705 54.840 0.170 0.000 0.805 410 L CB 1.111 43.378 42.059 0.346 0.000 1.193 410 L HN 0.567 nan 8.230 nan 0.000 0.426 411 D N 1.290 121.777 120.400 0.145 0.000 2.341 411 D HA 0.145 4.768 4.640 -0.029 0.000 0.245 411 D C 1.220 177.636 176.300 0.193 0.000 1.106 411 D CA -0.273 53.803 54.000 0.126 0.000 0.905 411 D CB 1.077 41.929 40.800 0.086 0.000 1.202 411 D HN 0.482 nan 8.370 nan 0.000 0.426 412 R N 2.420 123.026 120.500 0.176 0.000 2.152 412 R HA -0.116 4.207 4.340 -0.029 0.000 0.232 412 R C 1.462 177.798 176.300 0.059 0.000 1.117 412 R CA 1.602 57.831 56.100 0.216 0.000 0.981 412 R CB -0.772 29.615 30.300 0.144 0.000 0.870 412 R HN 0.462 nan 8.270 nan 0.000 0.451 413 N N 0.152 118.870 118.700 0.030 0.000 2.309 413 N HA -0.136 4.587 4.740 -0.029 0.000 0.182 413 N C 1.529 177.003 175.510 -0.061 0.000 1.018 413 N CA 0.863 53.904 53.050 -0.016 0.000 0.876 413 N CB 0.032 38.524 38.487 0.008 0.000 0.972 413 N HN 0.475 nan 8.380 nan 0.000 0.434 414 Q N -0.484 119.283 119.800 -0.055 0.000 2.297 414 Q HA -0.009 4.314 4.340 -0.029 0.000 0.204 414 Q C 2.038 177.846 176.000 -0.320 0.000 0.962 414 Q CA 0.730 56.459 55.803 -0.124 0.000 0.879 414 Q CB 0.092 28.779 28.738 -0.084 0.000 0.947 414 Q HN 0.350 nan 8.270 nan 0.000 0.462 415 G N 1.212 109.703 108.800 -0.515 0.000 2.479 415 G HA2 -0.194 3.749 3.960 -0.029 0.000 0.220 415 G HA3 -0.194 3.749 3.960 -0.029 0.000 0.220 415 G C 0.499 175.042 174.900 -0.595 0.000 1.115 415 G CA 0.357 44.801 45.100 -1.094 0.000 0.757 415 G HN 0.171 nan 8.290 nan 0.000 0.560 419 E N 2.647 122.854 120.200 0.010 0.000 2.366 419 E HA 0.457 4.789 4.350 -0.029 0.000 0.266 419 E C 1.252 177.926 176.600 0.123 0.000 1.015 419 E CA 1.325 57.741 56.400 0.027 0.000 0.906 419 E CB 0.834 30.542 29.700 0.013 0.000 0.979 419 E HN 1.377 nan 8.360 nan 0.000 0.443 420 G N 4.234 113.066 108.800 0.055 0.000 2.253 420 G HA2 -0.378 3.565 3.960 -0.029 0.000 0.251 420 G HA3 -0.378 3.565 3.960 -0.029 0.000 0.251 420 G C 0.825 175.658 174.900 -0.112 0.000 0.998 420 G CA 0.497 45.637 45.100 0.067 0.000 0.621 420 G HN 0.632 nan 8.290 nan 0.000 0.524 421 M N 0.488 119.962 119.600 -0.210 0.000 2.476 421 M HA 0.258 4.721 4.480 -0.029 0.000 0.262 421 M C 2.345 178.458 176.300 -0.310 0.000 1.079 421 M CA 1.776 56.804 55.300 -0.454 0.000 1.104 421 M CB -0.017 32.345 32.600 -0.397 0.000 1.409 421 M HN 0.291 nan 8.290 nan 0.000 0.467 422 V N 0.706 120.472 119.914 -0.245 0.000 2.427 422 V HA -0.260 3.842 4.120 -0.029 0.000 0.248 422 V C 1.598 177.667 176.094 -0.042 0.000 1.051 422 V CA 2.231 64.418 62.300 -0.188 0.000 1.048 422 V CB -0.280 31.455 31.823 -0.147 0.000 0.666 422 V HN 0.534 nan 8.190 nan 0.000 0.456 423 E N 0.050 120.227 120.200 -0.039 0.000 2.058 423 E HA -0.213 4.119 4.350 -0.029 0.000 0.194 423 E C 1.972 178.594 176.600 0.036 0.000 0.997 423 E CA 1.838 58.240 56.400 0.004 0.000 0.801 423 E CB -0.296 29.402 29.700 -0.003 0.000 0.746 423 E HN 0.548 nan 8.360 nan 0.000 0.450 424 I N 0.042 120.620 120.570 0.014 0.000 2.286 424 I HA -0.207 3.945 4.170 -0.029 0.000 0.248 424 I C 1.940 178.144 176.117 0.146 0.000 1.115 424 I CA 1.216 62.540 61.300 0.040 0.000 1.392 424 I CB -0.853 37.133 38.000 -0.024 0.000 1.065 424 I HN 0.110 nan 8.210 nan 0.000 0.418 425 F N 0.939 120.851 119.950 -0.062 0.000 2.134 425 F HA -0.247 4.264 4.527 -0.026 0.000 0.299 425 F C 2.346 178.124 175.800 -0.037 0.000 1.097 425 F CA 1.045 59.025 58.000 -0.032 0.000 1.264 425 F CB -0.164 38.823 39.000 -0.022 0.000 1.001 425 F HN 0.111 nan 8.300 nan 0.000 0.479 426 D N 0.010 120.507 120.400 0.161 0.000 2.117 426 D HA -0.176 4.447 4.640 -0.029 0.000 0.197 426 D C 2.279 178.609 176.300 0.049 0.000 0.987 426 D CA 1.314 55.362 54.000 0.079 0.000 0.829 426 D CB -0.318 40.518 40.800 0.061 0.000 0.961 426 D HN 0.277 nan 8.370 nan 0.000 0.460 427 M N -0.053 119.590 119.600 0.072 0.000 2.099 427 M HA -0.097 4.365 4.480 -0.029 0.000 0.262 427 M C 2.360 178.687 176.300 0.046 0.000 1.067 427 M CA 1.031 56.405 55.300 0.124 0.000 1.124 427 M CB -0.301 32.385 32.600 0.144 0.000 1.353 427 M HN -0.017 nan 8.290 nan 0.000 0.410 428 L N 0.090 121.287 121.223 -0.043 0.000 2.079 428 L HA -0.220 4.102 4.340 -0.029 0.000 0.210 428 L C 2.384 179.152 176.870 -0.169 0.000 1.081 428 L CA 1.071 55.824 54.840 -0.146 0.000 0.752 428 L CB -0.620 41.292 42.059 -0.245 0.000 0.896 428 L HN 0.332 nan 8.230 nan 0.000 0.433 429 L N -0.627 120.522 121.223 -0.124 0.000 2.027 429 L HA -0.193 4.130 4.340 -0.029 0.000 0.206 429 L C 2.888 179.695 176.870 -0.104 0.000 1.074 429 L CA 1.166 55.938 54.840 -0.112 0.000 0.745 429 L CB -0.686 41.339 42.059 -0.056 0.000 0.898 429 L HN 0.248 nan 8.230 nan 0.000 0.433 430 A N -0.327 122.446 122.820 -0.078 0.000 1.908 430 A HA -0.209 4.093 4.320 -0.029 0.000 0.218 430 A C 2.340 179.834 177.584 -0.151 0.000 1.181 430 A CA 2.374 54.354 52.037 -0.096 0.000 0.627 430 A CB -0.931 18.018 19.000 -0.086 0.000 0.818 430 A HN 0.420 nan 8.150 nan 0.000 0.445 431 T N -0.647 113.801 114.554 -0.176 0.000 2.708 431 T HA -0.138 4.194 4.350 -0.029 0.000 0.266 431 T C 2.245 176.649 174.700 -0.493 0.000 1.037 431 T CA 1.657 63.559 62.100 -0.329 0.000 1.146 431 T CB -0.412 68.263 68.868 -0.321 0.000 0.865 431 T HN 0.483 nan 8.240 nan 0.000 0.435 432 S N 0.562 116.058 115.700 -0.341 0.000 2.368 432 S HA -0.133 4.320 4.470 -0.029 0.000 0.225 432 S C 2.422 176.954 174.600 -0.114 0.000 1.030 432 S CA 1.460 59.522 58.200 -0.229 0.000 0.999 432 S CB -0.575 62.523 63.200 -0.169 0.000 0.844 432 S HN 0.408 nan 8.310 nan 0.000 0.459 433 S N 0.701 116.334 115.700 -0.111 0.000 2.359 433 S HA -0.117 4.335 4.470 -0.029 0.000 0.224 433 S C 1.957 176.537 174.600 -0.032 0.000 1.035 433 S CA 1.563 59.725 58.200 -0.062 0.000 1.018 433 S CB -0.419 62.742 63.200 -0.065 0.000 0.876 433 S HN 0.472 nan 8.310 nan 0.000 0.448 434 R N 0.989 121.447 120.500 -0.069 0.000 2.080 434 R HA 0.010 4.333 4.340 -0.029 0.000 0.236 434 R C 1.925 178.319 176.300 0.157 0.000 1.137 434 R CA 1.779 57.876 56.100 -0.005 0.000 0.943 434 R CB -1.071 29.190 30.300 -0.066 0.000 0.846 434 R HN 0.538 nan 8.270 nan 0.000 0.431 435 F N -0.206 119.752 119.950 0.015 0.000 2.154 435 F HA -0.282 4.235 4.527 -0.017 0.000 0.301 435 F C 2.629 178.440 175.800 0.018 0.000 1.087 435 F CA 1.074 59.099 58.000 0.042 0.000 1.274 435 F CB -0.186 38.856 39.000 0.070 0.000 1.009 435 F HN 0.163 nan 8.300 nan 0.000 0.485 436 R N 0.184 120.787 120.500 0.172 0.000 2.062 436 R HA -0.140 4.183 4.340 -0.029 0.000 0.229 436 R C 2.398 178.728 176.300 0.050 0.000 1.128 436 R CA 0.854 56.995 56.100 0.068 0.000 0.960 436 R CB -0.160 30.146 30.300 0.010 0.000 0.855 436 R HN 0.134 nan 8.270 nan 0.000 0.432 437 M N 0.125 119.752 119.600 0.046 0.000 2.088 437 M HA -0.274 4.188 4.480 -0.029 0.000 0.256 437 M C 2.178 178.504 176.300 0.044 0.000 1.071 437 M CA 1.917 57.236 55.300 0.032 0.000 1.097 437 M CB -0.468 32.147 32.600 0.025 0.000 1.315 437 M HN 0.298 nan 8.290 nan 0.000 0.406 438 M N -1.132 118.515 119.600 0.077 0.000 2.562 438 M HA -0.075 4.387 4.480 -0.029 0.000 0.257 438 M C 0.324 176.659 176.300 0.058 0.000 1.099 438 M CA 0.231 55.574 55.300 0.072 0.000 1.099 438 M CB -0.326 32.338 32.600 0.107 0.000 1.427 438 M HN 0.337 nan 8.290 nan 0.000 0.489 439 N N 1.641 120.378 118.700 0.062 0.000 2.738 439 N HA -0.173 4.549 4.740 -0.029 0.000 0.249 439 N C -0.788 174.755 175.510 0.056 0.000 1.047 439 N CA 0.125 53.203 53.050 0.047 0.000 0.707 439 N CB -1.315 37.188 38.487 0.026 0.000 0.937 439 N HN 0.279 nan 8.380 nan 0.000 0.545 440 L N 0.532 121.794 121.223 0.066 0.000 2.559 440 L HA 0.072 4.394 4.340 -0.029 0.000 0.282 440 L C 0.578 177.529 176.870 0.136 0.000 1.232 440 L CA 0.915 55.770 54.840 0.025 0.000 0.885 440 L CB 0.472 42.432 42.059 -0.164 0.000 1.131 440 L HN 0.236 nan 8.230 nan 0.000 0.498 441 Q N 3.245 123.083 119.800 0.063 0.000 2.215 441 Q HA 0.307 4.629 4.340 -0.029 0.000 0.256 441 Q C 1.003 176.980 176.000 -0.038 0.000 0.972 441 Q CA 0.218 56.076 55.803 0.091 0.000 0.889 441 Q CB 1.362 30.123 28.738 0.039 0.000 1.281 441 Q HN 0.875 nan 8.270 nan 0.000 0.456 442 G N 1.404 110.206 108.800 0.002 0.000 2.469 442 G HA2 -0.302 3.641 3.960 -0.029 0.000 0.219 442 G HA3 -0.302 3.641 3.960 -0.029 0.000 0.219 442 G C 0.959 175.786 174.900 -0.122 0.000 1.150 442 G CA 1.000 45.980 45.100 -0.200 0.000 0.763 442 G HN 0.561 nan 8.290 nan 0.000 0.561 443 E N 0.547 120.717 120.200 -0.051 0.000 2.072 443 E HA -0.012 4.320 4.350 -0.029 0.000 0.191 443 E C 2.433 178.989 176.600 -0.074 0.000 0.985 443 E CA 1.200 57.575 56.400 -0.042 0.000 0.801 443 E CB -0.141 29.556 29.700 -0.006 0.000 0.750 443 E HN 0.599 nan 8.360 nan 0.000 0.452 444 E N -0.044 120.110 120.200 -0.076 0.000 2.047 444 E HA -0.166 4.167 4.350 -0.029 0.000 0.191 444 E C 1.836 178.349 176.600 -0.146 0.000 0.987 444 E CA 0.929 57.276 56.400 -0.088 0.000 0.799 444 E CB -0.256 29.400 29.700 -0.072 0.000 0.752 444 E HN 0.248 nan 8.360 nan 0.000 0.449 445 F N 2.039 121.757 119.950 -0.387 0.000 2.065 445 F HA -0.275 4.281 4.527 0.049 0.000 0.298 445 F C 2.212 177.798 175.800 -0.356 0.000 1.112 445 F CA 1.790 59.484 58.000 -0.511 0.000 1.212 445 F CB -0.696 37.694 39.000 -1.017 0.000 0.975 445 F HN -0.053 nan 8.300 nan 0.000 0.476 446 V N -1.163 118.324 119.914 -0.712 0.000 2.490 446 V HA -0.264 3.838 4.120 -0.029 0.000 0.250 446 V C 2.340 178.236 176.094 -0.331 0.000 1.061 446 V CA 1.758 63.679 62.300 -0.632 0.000 1.064 446 V CB -1.969 29.692 31.823 -0.271 0.000 0.670 446 V HN 0.588 nan 8.190 nan 0.000 0.461 447 C N -0.039 119.124 119.300 -0.228 0.000 2.453 447 C HA 0.052 4.494 4.460 -0.029 0.000 0.277 447 C C 2.766 177.680 174.990 -0.126 0.000 1.262 447 C CA 1.086 60.026 59.018 -0.129 0.000 1.718 447 C CB -1.137 26.554 27.740 -0.081 0.000 2.031 447 C HN 0.606 nan 8.230 nan 0.000 0.480 448 L N 0.909 122.034 121.223 -0.163 0.000 2.012 448 L HA -0.214 4.108 4.340 -0.029 0.000 0.210 448 L C 2.722 179.525 176.870 -0.111 0.000 1.073 448 L CA 1.814 56.590 54.840 -0.107 0.000 0.748 448 L CB -0.748 41.259 42.059 -0.086 0.000 0.891 448 L HN 0.441 nan 8.230 nan 0.000 0.431 449 K N -0.244 120.004 120.400 -0.252 0.000 2.063 449 K HA -0.195 4.107 4.320 -0.029 0.000 0.208 449 K C 2.144 178.772 176.600 0.048 0.000 1.048 449 K CA 1.934 58.104 56.287 -0.194 0.000 0.928 449 K CB 0.012 32.210 32.500 -0.505 0.000 0.713 449 K HN 0.144 nan 8.250 nan 0.000 0.442 450 S N 0.867 116.597 115.700 0.051 0.000 2.383 450 S HA -0.050 4.402 4.470 -0.029 0.000 0.227 450 S C 1.845 176.462 174.600 0.028 0.000 1.026 450 S CA 1.046 59.283 58.200 0.062 0.000 0.981 450 S CB -0.174 63.010 63.200 -0.027 0.000 0.818 450 S HN 0.280 nan 8.310 nan 0.000 0.472 451 I N 1.357 121.932 120.570 0.009 0.000 2.163 451 I HA -0.213 3.939 4.170 -0.029 0.000 0.243 451 I C 2.039 178.173 176.117 0.028 0.000 1.085 451 I CA 1.287 62.596 61.300 0.016 0.000 1.347 451 I CB -0.422 37.582 38.000 0.007 0.000 1.044 451 I HN 0.263 nan 8.210 nan 0.000 0.408 452 I N 0.306 120.893 120.570 0.029 0.000 2.194 452 I HA -0.337 3.815 4.170 -0.029 0.000 0.246 452 I C 2.567 178.717 176.117 0.055 0.000 1.093 452 I CA 1.407 62.725 61.300 0.031 0.000 1.355 452 I CB -0.311 37.704 38.000 0.025 0.000 1.046 452 I HN 0.272 nan 8.210 nan 0.000 0.413 453 L N 0.594 121.874 121.223 0.095 0.000 2.046 453 L HA -0.163 4.159 4.340 -0.029 0.000 0.208 453 L C 2.144 179.089 176.870 0.124 0.000 1.077 453 L CA 1.898 56.806 54.840 0.112 0.000 0.747 453 L CB -0.302 41.800 42.059 0.071 0.000 0.896 453 L HN 0.138 nan 8.230 nan 0.000 0.432 454 L N -0.802 120.482 121.223 0.102 0.000 2.446 454 L HA 0.037 4.360 4.340 -0.029 0.000 0.219 454 L C 1.870 178.792 176.870 0.087 0.000 1.116 454 L CA 0.884 55.799 54.840 0.125 0.000 0.844 454 L CB -0.435 41.679 42.059 0.092 0.000 0.970 454 L HN 0.389 nan 8.230 nan 0.000 0.457 455 N N -1.178 117.549 118.700 0.045 0.000 2.368 455 N HA -0.042 4.680 4.740 -0.029 0.000 0.178 455 N C 1.704 177.174 175.510 -0.067 0.000 1.076 455 N CA 0.419 53.467 53.050 -0.003 0.000 0.889 455 N CB 0.399 38.872 38.487 -0.024 0.000 1.040 455 N HN -0.065 nan 8.380 nan 0.000 0.463 456 S N -1.420 114.255 115.700 -0.041 0.000 2.425 456 S HA 0.129 4.581 4.470 -0.029 0.000 0.225 456 S C 1.620 176.160 174.600 -0.100 0.000 1.024 456 S CA 0.871 59.027 58.200 -0.074 0.000 0.951 456 S CB -0.031 63.144 63.200 -0.043 0.000 0.796 456 S HN 0.548 nan 8.310 nan 0.000 0.498 457 G N 0.318 109.053 108.800 -0.110 0.000 2.796 457 G HA2 0.028 3.970 3.960 -0.029 0.000 0.210 457 G HA3 0.028 3.970 3.960 -0.029 0.000 0.210 457 G C 1.309 176.059 174.900 -0.251 0.000 1.146 457 G CA 0.267 45.231 45.100 -0.226 0.000 0.779 457 G HN 0.357 nan 8.290 nan 0.000 0.535 458 V N 0.297 120.159 119.914 -0.087 0.000 2.343 458 V HA -0.127 3.975 4.120 -0.029 0.000 0.247 458 V C 1.939 178.203 176.094 0.283 0.000 1.051 458 V CA 1.333 63.682 62.300 0.082 0.000 1.036 458 V CB -0.457 31.562 31.823 0.327 0.000 0.654 458 V HN 0.441 nan 8.190 nan 0.000 0.451 459 Y N 0.238 120.537 120.300 -0.002 0.000 2.477 459 Y HA 0.227 4.759 4.550 -0.030 0.000 0.303 459 Y C 2.000 177.915 175.900 0.025 0.000 1.202 459 Y CA 0.824 58.958 58.100 0.057 0.000 1.282 459 Y CB -0.692 37.808 38.460 0.067 0.000 1.071 459 Y HN 0.356 nan 8.280 nan 0.000 0.510 460 T N -0.889 113.728 114.554 0.105 0.000 3.288 460 T HA 0.254 4.586 4.350 -0.029 0.000 0.293 460 T C 0.169 174.828 174.700 -0.069 0.000 1.008 460 T CA -0.189 61.944 62.100 0.056 0.000 0.929 460 T CB -0.601 68.320 68.868 0.088 0.000 1.152 460 T HN -0.162 nan 8.240 nan 0.000 0.517 470 E N 0.131 120.308 120.200 -0.039 0.000 2.320 470 E HA 0.019 4.352 4.350 -0.029 0.000 0.234 470 E C 0.642 177.227 176.600 -0.024 0.000 1.290 470 E CA -0.029 56.362 56.400 -0.014 0.000 1.545 470 E CB 0.524 30.225 29.700 0.002 0.000 1.379 470 E HN 0.551 nan 8.360 nan 0.000 0.437 471 E N 1.673 121.823 120.200 -0.082 0.000 2.152 471 E HA -0.081 4.251 4.350 -0.029 0.000 0.192 471 E C 1.303 177.866 176.600 -0.061 0.000 0.983 471 E CA 1.175 57.504 56.400 -0.118 0.000 0.818 471 E CB 0.145 29.695 29.700 -0.251 0.000 0.758 471 E HN 0.318 nan 8.360 nan 0.000 0.467 472 K N 0.342 120.714 120.400 -0.046 0.000 2.148 472 K HA -0.129 4.173 4.320 -0.029 0.000 0.204 472 K C 1.739 178.408 176.600 0.117 0.000 1.050 472 K CA 1.192 57.498 56.287 0.033 0.000 0.942 472 K CB -0.053 32.517 32.500 0.117 0.000 0.724 472 K HN 0.113 nan 8.250 nan 0.000 0.446 473 D N 0.697 121.188 120.400 0.151 0.000 2.144 473 D HA -0.190 4.433 4.640 -0.029 0.000 0.200 473 D C 1.831 178.220 176.300 0.149 0.000 0.978 473 D CA 1.034 55.147 54.000 0.189 0.000 0.833 473 D CB -0.026 40.838 40.800 0.108 0.000 0.961 473 D HN 0.282 nan 8.370 nan 0.000 0.470 474 H N 0.651 119.735 119.070 0.022 0.000 2.353 474 H HA -0.073 4.466 4.556 -0.029 0.000 0.300 474 H C 2.339 177.669 175.328 0.003 0.000 1.090 474 H CA 1.073 57.124 56.048 0.004 0.000 1.327 474 H CB -0.074 29.671 29.762 -0.029 0.000 1.383 474 H HN 0.192 nan 8.280 nan 0.000 0.508 475 I N 0.081 120.659 120.570 0.015 0.000 2.361 475 I HA -0.271 3.881 4.170 -0.029 0.000 0.251 475 I C 2.062 178.107 176.117 -0.119 0.000 1.133 475 I CA 1.351 62.612 61.300 -0.064 0.000 1.413 475 I CB -0.464 37.501 38.000 -0.058 0.000 1.073 475 I HN 0.325 nan 8.210 nan 0.000 0.424 476 H N 0.022 119.112 119.070 0.034 0.000 2.436 476 H HA 0.040 4.579 4.556 -0.028 0.000 0.294 476 H C 2.395 177.713 175.328 -0.017 0.000 1.048 476 H CA 0.673 56.741 56.048 0.034 0.000 1.353 476 H CB 0.133 29.922 29.762 0.044 0.000 1.414 476 H HN 0.135 nan 8.280 nan 0.000 0.536 477 R N 0.051 120.570 120.500 0.032 0.000 2.073 477 R HA -0.121 4.202 4.340 -0.029 0.000 0.234 477 R C 2.388 178.638 176.300 -0.083 0.000 1.134 477 R CA 1.405 57.479 56.100 -0.044 0.000 0.952 477 R CB -0.495 29.744 30.300 -0.103 0.000 0.850 477 R HN 0.244 nan 8.270 nan 0.000 0.433 478 V N 1.099 120.919 119.914 -0.156 0.000 2.427 478 V HA -0.180 3.922 4.120 -0.029 0.000 0.248 478 V C 1.991 178.060 176.094 -0.042 0.000 1.051 478 V CA 1.452 63.681 62.300 -0.118 0.000 1.048 478 V CB -0.300 31.435 31.823 -0.146 0.000 0.666 478 V HN 0.174 nan 8.190 nan 0.000 0.456 479 L N 0.722 121.940 121.223 -0.008 0.000 2.013 479 L HA -0.200 4.122 4.340 -0.029 0.000 0.212 479 L C 2.375 179.266 176.870 0.036 0.000 1.073 479 L CA 2.482 57.343 54.840 0.035 0.000 0.753 479 L CB -1.580 40.537 42.059 0.097 0.000 0.890 479 L HN 0.428 nan 8.230 nan 0.000 0.432 480 D N -0.980 119.443 120.400 0.037 0.000 2.117 480 D HA -0.184 4.438 4.640 -0.029 0.000 0.198 480 D C 2.195 178.500 176.300 0.008 0.000 0.982 480 D CA 0.838 54.855 54.000 0.028 0.000 0.828 480 D CB 0.051 40.867 40.800 0.027 0.000 0.967 480 D HN 0.094 nan 8.370 nan 0.000 0.464 481 K N 0.917 121.311 120.400 -0.011 0.000 2.147 481 K HA 0.001 4.303 4.320 -0.029 0.000 0.205 481 K C 1.897 178.486 176.600 -0.018 0.000 1.049 481 K CA 0.658 56.931 56.287 -0.022 0.000 0.936 481 K CB -0.359 32.117 32.500 -0.041 0.000 0.722 481 K HN 0.173 nan 8.250 nan 0.000 0.446 482 I N -0.165 120.397 120.570 -0.013 0.000 2.761 482 I HA -0.157 3.995 4.170 -0.029 0.000 0.261 482 I C 1.544 177.663 176.117 0.004 0.000 1.198 482 I CA 0.827 62.120 61.300 -0.011 0.000 1.482 482 I CB -0.208 37.784 38.000 -0.014 0.000 1.100 482 I HN 0.122 nan 8.210 nan 0.000 0.445 483 T N 0.208 114.771 114.554 0.016 0.000 2.732 483 T HA -0.137 4.195 4.350 -0.029 0.000 0.261 483 T C 1.490 176.211 174.700 0.034 0.000 1.040 483 T CA 1.355 63.472 62.100 0.028 0.000 1.145 483 T CB -0.253 68.636 68.868 0.036 0.000 0.866 483 T HN 0.259 nan 8.240 nan 0.000 0.427 484 D N 1.198 121.614 120.400 0.028 0.000 2.157 484 D HA -0.120 4.503 4.640 -0.029 0.000 0.191 484 D C 2.262 178.591 176.300 0.048 0.000 1.004 484 D CA 1.497 55.517 54.000 0.034 0.000 0.854 484 D CB -0.794 40.012 40.800 0.010 0.000 0.936 484 D HN 0.321 nan 8.370 nan 0.000 0.446 485 T N 0.995 115.561 114.554 0.021 0.000 2.684 485 T HA -0.105 4.227 4.350 -0.029 0.000 0.267 485 T C 2.238 176.983 174.700 0.075 0.000 1.036 485 T CA 0.601 62.717 62.100 0.026 0.000 1.148 485 T CB -0.351 68.512 68.868 -0.009 0.000 0.863 485 T HN 0.127 nan 8.240 nan 0.000 0.436 486 L N 0.407 121.657 121.223 0.046 0.000 2.046 486 L HA -0.072 4.250 4.340 -0.029 0.000 0.208 486 L C 2.498 179.399 176.870 0.051 0.000 1.077 486 L CA 0.899 55.762 54.840 0.038 0.000 0.747 486 L CB -0.462 41.610 42.059 0.022 0.000 0.896 486 L HN 0.256 nan 8.230 nan 0.000 0.432 487 I N -0.727 119.882 120.570 0.065 0.000 2.179 487 I HA -0.363 3.789 4.170 -0.029 0.000 0.242 487 I C 2.549 178.706 176.117 0.066 0.000 1.088 487 I CA 1.651 62.988 61.300 0.062 0.000 1.357 487 I CB -1.404 36.642 38.000 0.076 0.000 1.051 487 I HN 0.467 nan 8.210 nan 0.000 0.409 488 H N 1.474 120.545 119.070 0.002 0.000 2.319 488 H HA -0.183 4.352 4.556 -0.034 0.000 0.297 488 H C 2.402 177.726 175.328 -0.005 0.000 1.097 488 H CA 1.778 57.825 56.048 -0.002 0.000 1.285 488 H CB 0.024 29.784 29.762 -0.002 0.000 1.368 488 H HN 0.241 nan 8.280 nan 0.000 0.495 489 L N 0.033 121.279 121.223 0.038 0.000 2.017 489 L HA -0.239 4.084 4.340 -0.029 0.000 0.208 489 L C 3.035 179.867 176.870 -0.064 0.000 1.073 489 L CA 1.463 56.291 54.840 -0.020 0.000 0.745 489 L CB -0.294 41.781 42.059 0.025 0.000 0.894 489 L HN 0.310 nan 8.230 nan 0.000 0.432 490 M N -1.096 118.479 119.600 -0.041 0.000 2.200 490 M HA -0.114 4.348 4.480 -0.029 0.000 0.265 490 M C 2.540 178.798 176.300 -0.070 0.000 1.066 490 M CA 1.480 56.753 55.300 -0.045 0.000 1.127 490 M CB -0.561 32.023 32.600 -0.028 0.000 1.379 490 M HN 0.291 nan 8.290 nan 0.000 0.420 491 A N 2.143 124.911 122.820 -0.087 0.000 1.873 491 A HA -0.243 4.059 4.320 -0.029 0.000 0.218 491 A C 2.081 179.592 177.584 -0.122 0.000 1.193 491 A CA 2.498 54.473 52.037 -0.102 0.000 0.629 491 A CB -0.710 18.227 19.000 -0.105 0.000 0.826 491 A HN 0.595 nan 8.150 nan 0.000 0.447 492 K N -0.172 120.117 120.400 -0.184 0.000 2.487 492 K HA 0.464 4.767 4.320 -0.029 0.000 0.192 492 K C 1.271 177.813 176.600 -0.096 0.000 1.027 492 K CA 1.078 57.271 56.287 -0.157 0.000 1.054 492 K CB -0.273 32.092 32.500 -0.225 0.000 0.824 492 K HN 0.254 nan 8.250 nan 0.000 0.510 493 A N 1.165 123.937 122.820 -0.080 0.000 2.208 493 A HA 0.345 4.648 4.320 -0.029 0.000 0.209 493 A C 1.626 179.184 177.584 -0.043 0.000 1.161 493 A CA 0.371 52.379 52.037 -0.049 0.000 0.782 493 A CB -0.673 18.304 19.000 -0.038 0.000 0.816 493 A HN 0.609 nan 8.150 nan 0.000 0.477 494 G N -1.476 107.293 108.800 -0.052 0.000 2.141 494 G HA2 -0.153 3.790 3.960 -0.029 0.000 0.231 494 G HA3 -0.153 3.790 3.960 -0.029 0.000 0.231 494 G C -0.043 174.831 174.900 -0.043 0.000 0.984 494 G CA 0.025 45.099 45.100 -0.043 0.000 0.660 494 G HN 0.276 nan 8.290 nan 0.000 0.525 495 L N 1.143 122.336 121.223 -0.050 0.000 2.397 495 L HA 0.404 4.726 4.340 -0.029 0.000 0.271 495 L C 1.387 178.218 176.870 -0.066 0.000 1.148 495 L CA 0.380 55.188 54.840 -0.053 0.000 0.825 495 L CB 0.825 42.850 42.059 -0.056 0.000 1.117 495 L HN 0.213 nan 8.230 nan 0.000 0.456 496 T N 1.412 115.926 114.554 -0.066 0.000 2.860 496 T HA 0.072 4.404 4.350 -0.029 0.000 0.299 496 T C 1.259 175.882 174.700 -0.129 0.000 1.045 496 T CA -0.524 61.530 62.100 -0.076 0.000 1.071 496 T CB 0.610 69.444 68.868 -0.057 0.000 0.985 496 T HN 0.452 nan 8.240 nan 0.000 0.537 497 L N 2.844 123.984 121.223 -0.139 0.000 2.013 497 L HA -0.127 4.195 4.340 -0.029 0.000 0.212 497 L C 2.619 179.189 176.870 -0.500 0.000 1.073 497 L CA 1.985 56.676 54.840 -0.249 0.000 0.753 497 L CB -0.970 41.011 42.059 -0.130 0.000 0.890 497 L HN 0.811 nan 8.230 nan 0.000 0.432 498 Q N -1.272 118.368 119.800 -0.266 0.000 2.084 498 Q HA -0.250 4.072 4.340 -0.029 0.000 0.202 498 Q C 2.156 178.063 176.000 -0.155 0.000 0.978 498 Q CA 1.735 57.432 55.803 -0.176 0.000 0.844 498 Q CB -0.056 28.666 28.738 -0.026 0.000 0.898 498 Q HN 0.640 nan 8.270 nan 0.000 0.426 499 Q N -0.339 119.386 119.800 -0.126 0.000 2.291 499 Q HA -0.173 4.150 4.340 -0.029 0.000 0.205 499 Q C 1.951 177.901 176.000 -0.084 0.000 0.970 499 Q CA 1.141 56.899 55.803 -0.075 0.000 0.876 499 Q CB 0.156 28.860 28.738 -0.056 0.000 0.935 499 Q HN 0.482 nan 8.270 nan 0.000 0.455 500 Q N -0.867 118.832 119.800 -0.168 0.000 2.083 500 Q HA -0.136 4.186 4.340 -0.029 0.000 0.198 500 Q C 1.777 177.753 176.000 -0.040 0.000 0.969 500 Q CA 0.869 56.595 55.803 -0.127 0.000 0.838 500 Q CB 0.117 28.752 28.738 -0.172 0.000 0.900 500 Q HN 0.512 nan 8.270 nan 0.000 0.436 501 H N 0.885 119.960 119.070 0.009 0.000 2.326 501 H HA -0.084 4.453 4.556 -0.031 0.000 0.301 501 H C 2.005 177.340 175.328 0.012 0.000 1.081 501 H CA 1.326 57.380 56.048 0.011 0.000 1.334 501 H CB -0.195 29.573 29.762 0.010 0.000 1.385 501 H HN 0.350 nan 8.280 nan 0.000 0.504 502 Q N 0.375 120.250 119.800 0.124 0.000 2.050 502 Q HA -0.129 4.193 4.340 -0.029 0.000 0.202 502 Q C 2.521 178.555 176.000 0.056 0.000 0.980 502 Q CA 1.159 57.008 55.803 0.075 0.000 0.840 502 Q CB -0.012 28.754 28.738 0.046 0.000 0.898 502 Q HN 0.313 nan 8.270 nan 0.000 0.424 503 R N 0.709 121.233 120.500 0.039 0.000 2.073 503 R HA -0.131 4.191 4.340 -0.029 0.000 0.234 503 R C 2.346 178.672 176.300 0.044 0.000 1.134 503 R CA 0.968 57.089 56.100 0.034 0.000 0.952 503 R CB -0.357 29.953 30.300 0.017 0.000 0.850 503 R HN 0.289 nan 8.270 nan 0.000 0.433 504 L N 0.537 121.792 121.223 0.053 0.000 2.013 504 L HA -0.198 4.125 4.340 -0.029 0.000 0.212 504 L C 2.278 179.182 176.870 0.057 0.000 1.073 504 L CA 2.200 57.075 54.840 0.057 0.000 0.753 504 L CB -0.848 41.258 42.059 0.079 0.000 0.890 504 L HN 0.384 nan 8.230 nan 0.000 0.432 505 A N -0.725 122.133 122.820 0.063 0.000 1.902 505 A HA -0.263 4.039 4.320 -0.029 0.000 0.217 505 A C 2.048 179.663 177.584 0.051 0.000 1.181 505 A CA 1.595 53.664 52.037 0.052 0.000 0.623 505 A CB -0.488 18.543 19.000 0.050 0.000 0.818 505 A HN 0.620 nan 8.150 nan 0.000 0.443 506 Q N -0.400 119.432 119.800 0.053 0.000 2.084 506 Q HA -0.113 4.210 4.340 -0.029 0.000 0.202 506 Q C 2.089 178.136 176.000 0.078 0.000 0.978 506 Q CA 1.477 57.315 55.803 0.058 0.000 0.844 506 Q CB -0.327 28.444 28.738 0.055 0.000 0.898 506 Q HN 0.684 nan 8.270 nan 0.000 0.426 507 L N 0.130 121.398 121.223 0.076 0.000 2.005 507 L HA -0.193 4.129 4.340 -0.029 0.000 0.207 507 L C 2.280 179.207 176.870 0.095 0.000 1.072 507 L CA 1.062 55.957 54.840 0.091 0.000 0.744 507 L CB -0.517 41.572 42.059 0.050 0.000 0.895 507 L HN 0.291 nan 8.230 nan 0.000 0.433 508 L N -0.474 120.788 121.223 0.066 0.000 2.191 508 L HA -0.211 4.111 4.340 -0.029 0.000 0.212 508 L C 2.482 179.387 176.870 0.058 0.000 1.103 508 L CA 0.874 55.748 54.840 0.057 0.000 0.769 508 L CB -0.425 41.660 42.059 0.044 0.000 0.908 508 L HN 0.328 nan 8.230 nan 0.000 0.438 509 L N -0.436 120.822 121.223 0.060 0.000 2.141 509 L HA -0.178 4.144 4.340 -0.029 0.000 0.209 509 L C 2.478 179.389 176.870 0.068 0.000 1.094 509 L CA 0.939 55.810 54.840 0.051 0.000 0.763 509 L CB -0.172 41.911 42.059 0.039 0.000 0.908 509 L HN 0.248 nan 8.230 nan 0.000 0.437 510 I N -0.193 120.435 120.570 0.098 0.000 2.286 510 I HA -0.308 3.845 4.170 -0.029 0.000 0.248 510 I C 2.323 178.518 176.117 0.129 0.000 1.115 510 I CA 1.244 62.621 61.300 0.127 0.000 1.392 510 I CB -0.154 37.974 38.000 0.213 0.000 1.065 510 I HN 0.291 nan 8.210 nan 0.000 0.418 511 L N -0.150 121.139 121.223 0.109 0.000 2.187 511 L HA -0.239 4.083 4.340 -0.029 0.000 0.213 511 L C 2.675 179.576 176.870 0.053 0.000 1.100 511 L CA 1.154 56.040 54.840 0.077 0.000 0.765 511 L CB -0.654 41.436 42.059 0.052 0.000 0.904 511 L HN 0.268 nan 8.230 nan 0.000 0.437 512 S N -0.694 115.042 115.700 0.061 0.000 2.368 512 S HA -0.256 4.197 4.470 -0.029 0.000 0.224 512 S C 2.034 176.683 174.600 0.082 0.000 1.029 512 S CA 1.383 59.614 58.200 0.052 0.000 0.988 512 S CB -0.186 63.041 63.200 0.045 0.000 0.838 512 S HN 0.583 nan 8.310 nan 0.000 0.462 513 H N 0.736 119.806 119.070 0.000 0.000 2.428 513 H HA 0.206 4.743 4.556 -0.031 0.000 0.296 513 H C 1.792 177.137 175.328 0.028 0.000 1.062 513 H CA 1.735 57.782 56.048 -0.001 0.000 1.350 513 H CB -0.298 29.439 29.762 -0.041 0.000 1.403 513 H HN 0.436 nan 8.280 nan 0.000 0.533 514 I N -0.228 120.338 120.570 -0.006 0.000 2.394 514 I HA -0.192 3.960 4.170 -0.029 0.000 0.251 514 I C 2.472 178.532 176.117 -0.094 0.000 1.136 514 I CA 0.960 62.217 61.300 -0.072 0.000 1.425 514 I CB -0.151 37.846 38.000 -0.005 0.000 1.079 514 I HN 0.163 nan 8.210 nan 0.000 0.425 515 R N 0.634 121.105 120.500 -0.049 0.000 2.075 515 R HA -0.230 4.092 4.340 -0.029 0.000 0.232 515 R C 2.317 178.577 176.300 -0.067 0.000 1.126 515 R CA 1.782 57.850 56.100 -0.053 0.000 0.963 515 R CB -0.691 29.597 30.300 -0.020 0.000 0.858 515 R HN 0.380 nan 8.270 nan 0.000 0.435 516 H N -0.414 118.558 119.070 -0.165 0.000 2.321 516 H HA -0.017 4.520 4.556 -0.031 0.000 0.300 516 H C 1.840 177.031 175.328 -0.228 0.000 1.087 516 H CA 2.552 58.491 56.048 -0.182 0.000 1.319 516 H CB -0.071 29.568 29.762 -0.205 0.000 1.379 516 H HN 0.155 nan 8.280 nan 0.000 0.501 517 M N -0.847 118.598 119.600 -0.259 0.000 2.108 517 M HA -0.212 4.250 4.480 -0.029 0.000 0.261 517 M C 2.642 178.793 176.300 -0.247 0.000 1.066 517 M CA 1.859 56.997 55.300 -0.271 0.000 1.107 517 M CB -0.315 32.128 32.600 -0.261 0.000 1.356 517 M HN 0.345 nan 8.290 nan 0.000 0.406 518 S N 0.454 116.011 115.700 -0.237 0.000 2.368 518 S HA -0.139 4.313 4.470 -0.029 0.000 0.224 518 S C 1.396 175.834 174.600 -0.270 0.000 1.029 518 S CA 1.740 59.779 58.200 -0.269 0.000 0.988 518 S CB -0.464 62.575 63.200 -0.269 0.000 0.838 518 S HN 0.532 nan 8.310 nan 0.000 0.462 519 N N 0.513 119.071 118.700 -0.236 0.000 2.025 519 N HA -0.117 4.605 4.740 -0.029 0.000 0.194 519 N C 1.797 177.179 175.510 -0.214 0.000 1.044 519 N CA 1.416 54.342 53.050 -0.207 0.000 0.851 519 N CB -0.174 38.200 38.487 -0.188 0.000 1.036 519 N HN 0.186 nan 8.380 nan 0.000 0.422 520 K N 0.724 120.953 120.400 -0.286 0.000 2.044 520 K HA -0.072 4.230 4.320 -0.029 0.000 0.210 520 K C 1.996 178.529 176.600 -0.112 0.000 1.049 520 K CA 1.262 57.418 56.287 -0.218 0.000 0.927 520 K CB -1.057 31.273 32.500 -0.284 0.000 0.713 520 K HN 0.277 nan 8.250 nan 0.000 0.443 521 G N 0.292 109.011 108.800 -0.135 0.000 2.421 521 G HA2 -0.289 3.654 3.960 -0.029 0.000 0.216 521 G HA3 -0.289 3.654 3.960 -0.029 0.000 0.216 521 G C 1.581 176.463 174.900 -0.029 0.000 1.171 521 G CA 1.150 46.208 45.100 -0.069 0.000 0.775 521 G HN 0.207 nan 8.290 nan 0.000 0.543 522 M N 0.654 120.173 119.600 -0.135 0.000 2.089 522 M HA -0.099 4.363 4.480 -0.029 0.000 0.257 522 M C 2.340 178.647 176.300 0.012 0.000 1.071 522 M CA 1.476 56.703 55.300 -0.122 0.000 1.096 522 M CB -0.333 32.104 32.600 -0.272 0.000 1.330 522 M HN 0.162 nan 8.290 nan 0.000 0.403 523 E N -1.562 118.640 120.200 0.004 0.000 2.110 523 E HA -0.241 4.092 4.350 -0.029 0.000 0.193 523 E C 2.075 178.752 176.600 0.128 0.000 0.988 523 E CA 1.508 57.942 56.400 0.057 0.000 0.804 523 E CB -0.647 29.058 29.700 0.009 0.000 0.745 523 E HN 0.716 nan 8.360 nan 0.000 0.458 524 H N 0.776 119.860 119.070 0.022 0.000 2.353 524 H HA -0.019 4.519 4.556 -0.030 0.000 0.300 524 H C 2.197 177.556 175.328 0.050 0.000 1.090 524 H CA 1.406 57.471 56.048 0.028 0.000 1.327 524 H CB -0.248 29.516 29.762 0.004 0.000 1.383 524 H HN 0.052 nan 8.280 nan 0.000 0.508 525 L N -0.774 120.494 121.223 0.074 0.000 2.017 525 L HA -0.212 4.110 4.340 -0.029 0.000 0.208 525 L C 2.131 179.021 176.870 0.033 0.000 1.073 525 L CA 1.673 56.541 54.840 0.047 0.000 0.745 525 L CB -0.487 41.659 42.059 0.145 0.000 0.894 525 L HN 0.387 nan 8.230 nan 0.000 0.432 526 Y N -0.230 120.061 120.300 -0.015 0.000 2.165 526 Y HA -0.361 4.171 4.550 -0.030 0.000 0.286 526 Y C 2.959 178.830 175.900 -0.047 0.000 1.155 526 Y CA 1.995 60.088 58.100 -0.012 0.000 1.164 526 Y CB -0.331 38.133 38.460 0.007 0.000 0.978 526 Y HN 0.220 nan 8.280 nan 0.000 0.513 527 S N -0.297 115.432 115.700 0.048 0.000 2.353 527 S HA -0.227 4.226 4.470 -0.029 0.000 0.222 527 S C 2.020 176.507 174.600 -0.187 0.000 1.035 527 S CA 1.841 60.002 58.200 -0.066 0.000 1.025 527 S CB -0.371 62.794 63.200 -0.059 0.000 0.902 527 S HN 0.506 nan 8.310 nan 0.000 0.440 528 M N 1.778 121.232 119.600 -0.243 0.000 2.202 528 M HA 0.008 4.470 4.480 -0.029 0.000 0.262 528 M C 1.156 177.357 176.300 -0.163 0.000 1.063 528 M CA 1.148 56.316 55.300 -0.218 0.000 1.097 528 M CB -1.527 30.928 32.600 -0.243 0.000 1.382 528 M HN 0.502 nan 8.290 nan 0.000 0.413 532 N N 0.846 119.492 118.700 -0.090 0.000 2.727 532 N HA -0.197 4.525 4.740 -0.029 0.000 0.249 532 N C 0.377 175.855 175.510 -0.053 0.000 1.048 532 N CA 0.623 53.632 53.050 -0.068 0.000 0.714 532 N CB -0.747 37.707 38.487 -0.055 0.000 0.959 532 N HN 0.211 nan 8.380 nan 0.000 0.544 533 V N -0.235 119.644 119.914 -0.058 0.000 2.535 533 V HA 0.153 4.255 4.120 -0.029 0.000 0.246 533 V C 0.678 176.753 176.094 -0.031 0.000 1.045 533 V CA 1.773 64.047 62.300 -0.043 0.000 1.058 533 V CB 0.559 32.352 31.823 -0.051 0.000 0.689 533 V HN 0.230 nan 8.190 nan 0.000 0.461 534 V N 0.845 120.739 119.914 -0.035 0.000 2.888 534 V HA 0.548 4.650 4.120 -0.029 0.000 0.309 534 V C -2.719 173.361 176.094 -0.024 0.000 1.114 534 V CA -1.752 60.535 62.300 -0.021 0.000 0.940 534 V CB 2.460 34.276 31.823 -0.010 0.000 1.021 534 V HN 0.390 nan 8.190 nan 0.000 0.426 535 P HA 0.359 nan 4.420 nan 0.000 0.281 535 P C -1.018 176.277 177.300 -0.009 0.000 1.286 535 P CA -0.347 62.743 63.100 -0.016 0.000 0.772 535 P CB 0.348 32.041 31.700 -0.011 0.000 0.862 536 L N 1.876 123.092 121.223 -0.011 0.000 2.418 536 L HA 0.298 4.620 4.340 -0.029 0.000 0.265 536 L C 1.437 178.301 176.870 -0.010 0.000 1.143 536 L CA -0.325 54.512 54.840 -0.004 0.000 0.809 536 L CB 0.069 42.127 42.059 -0.001 0.000 1.124 536 L HN 0.463 nan 8.230 nan 0.000 0.456 537 S N 0.467 116.161 115.700 -0.010 0.000 2.611 537 S HA -0.011 4.441 4.470 -0.029 0.000 0.252 537 S C 0.558 175.141 174.600 -0.029 0.000 1.369 537 S CA -0.010 58.180 58.200 -0.016 0.000 0.975 537 S CB 0.338 63.528 63.200 -0.018 0.000 0.937 537 S HN 0.598 nan 8.310 nan 0.000 0.584 538 D N -0.312 120.070 120.400 -0.029 0.000 2.323 538 D HA 0.163 4.785 4.640 -0.029 0.000 0.209 538 D C 1.603 177.870 176.300 -0.055 0.000 0.973 538 D CA 0.231 54.211 54.000 -0.033 0.000 0.874 538 D CB -0.093 40.694 40.800 -0.022 0.000 0.930 538 D HN 0.404 nan 8.370 nan 0.000 0.521 539 L N 0.180 121.360 121.223 -0.072 0.000 2.068 539 L HA -0.027 4.296 4.340 -0.029 0.000 0.204 539 L C 2.048 178.800 176.870 -0.197 0.000 1.076 539 L CA 0.679 55.448 54.840 -0.118 0.000 0.753 539 L CB -0.119 41.873 42.059 -0.110 0.000 0.910 539 L HN 0.133 nan 8.230 nan 0.000 0.439 540 L N -0.010 121.105 121.223 -0.180 0.000 1.990 540 L HA -0.289 4.034 4.340 -0.029 0.000 0.213 540 L C 2.639 179.413 176.870 -0.161 0.000 1.072 540 L CA 1.781 56.487 54.840 -0.224 0.000 0.755 540 L CB -0.480 41.526 42.059 -0.088 0.000 0.889 540 L HN 0.388 nan 8.230 nan 0.000 0.432 541 L N -2.066 119.110 121.223 -0.079 0.000 2.275 541 L HA -0.117 4.206 4.340 -0.029 0.000 0.215 541 L C 2.067 178.924 176.870 -0.023 0.000 1.119 541 L CA 1.485 56.308 54.840 -0.028 0.000 0.790 541 L CB -0.517 41.533 42.059 -0.015 0.000 0.919 541 L HN 0.181 nan 8.230 nan 0.000 0.443 542 E N -0.318 119.842 120.200 -0.066 0.000 2.033 542 E HA -0.098 4.235 4.350 -0.029 0.000 0.189 542 E C 2.128 178.685 176.600 -0.071 0.000 0.979 542 E CA 1.165 57.534 56.400 -0.052 0.000 0.802 542 E CB -0.176 29.486 29.700 -0.062 0.000 0.763 542 E HN 0.455 nan 8.360 nan 0.000 0.449 543 M N 0.866 120.328 119.600 -0.230 0.000 2.202 543 M HA -0.145 4.318 4.480 -0.029 0.000 0.262 543 M C 2.298 178.627 176.300 0.048 0.000 1.063 543 M CA 1.066 56.148 55.300 -0.363 0.000 1.097 543 M CB -0.794 31.023 32.600 -1.306 0.000 1.382 543 M HN 0.171 nan 8.290 nan 0.000 0.413 544 L N 0.075 121.340 121.223 0.070 0.000 2.095 544 L HA -0.163 4.159 4.340 -0.029 0.000 0.204 544 L C 1.382 178.407 176.870 0.259 0.000 1.080 544 L CA 1.818 56.813 54.840 0.258 0.000 0.759 544 L CB -0.725 41.453 42.059 0.199 0.000 0.914 544 L HN 0.202 nan 8.230 nan 0.000 0.439 545 D N 0.227 120.729 120.400 0.171 0.000 2.312 545 D HA -0.053 4.569 4.640 -0.029 0.000 0.211 545 D C 2.156 178.541 176.300 0.141 0.000 0.964 545 D CA 0.974 55.067 54.000 0.155 0.000 0.877 545 D CB 0.240 41.103 40.800 0.106 0.000 0.924 545 D HN 0.354 nan 8.370 nan 0.000 0.515 546 A N 0.267 123.178 122.820 0.152 0.000 1.978 546 A HA -0.214 4.088 4.320 -0.029 0.000 0.220 546 A C 1.613 179.223 177.584 0.044 0.000 1.170 546 A CA 1.392 53.484 52.037 0.091 0.000 0.636 546 A CB -0.703 18.341 19.000 0.074 0.000 0.810 546 A HN 0.266 nan 8.150 nan 0.000 0.448 547 H N -1.164 117.960 119.070 0.091 0.000 2.535 547 H HA 0.262 4.799 4.556 -0.031 0.000 0.273 547 H C 0.614 175.949 175.328 0.013 0.000 0.983 547 H CA 1.222 57.304 56.048 0.057 0.000 1.238 547 H CB 0.170 29.975 29.762 0.072 0.000 1.412 547 H HN 0.777 nan 8.280 nan 0.000 0.562 548 R N 0.000 120.568 120.500 0.113 0.000 2.786 548 R HA 0.000 4.322 4.340 -0.029 0.000 0.208 548 R CA 0.000 56.119 56.100 0.031 0.000 0.921 548 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535