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 2qgw_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXXEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.628 174.600 0.047 0.000 1.055 305 S CA 0.000 58.227 58.200 0.045 0.000 1.107 305 S CB 0.000 63.273 63.200 0.122 0.000 0.593 306 L N 2.257 123.507 121.223 0.046 0.000 2.638 306 L HA 0.376 4.707 4.340 -0.014 0.000 0.232 306 L C 2.251 179.138 176.870 0.028 0.000 1.099 306 L CA 0.833 55.690 54.840 0.029 0.000 0.883 306 L CB -0.147 41.922 42.059 0.017 0.000 1.136 306 L HN 0.809 nan 8.230 nan 0.000 0.492 307 A N -0.438 122.411 122.820 0.048 0.000 2.072 307 A HA -0.037 4.274 4.320 -0.014 0.000 0.216 307 A C 1.829 179.412 177.584 -0.001 0.000 1.156 307 A CA 0.686 52.738 52.037 0.024 0.000 0.701 307 A CB -0.093 18.928 19.000 0.036 0.000 0.816 307 A HN 0.241 nan 8.150 nan 0.000 0.458 308 L N 0.465 121.695 121.223 0.012 0.000 2.478 308 L HA -0.002 4.329 4.340 -0.014 0.000 0.223 308 L C 2.294 179.160 176.870 -0.006 0.000 1.140 308 L CA 1.932 56.767 54.840 -0.007 0.000 0.842 308 L CB -0.338 41.727 42.059 0.010 0.000 0.953 308 L HN 0.536 nan 8.230 nan 0.000 0.452 309 S N -2.647 113.052 115.700 -0.002 0.000 2.539 309 S HA 0.177 4.639 4.470 -0.014 0.000 0.221 309 S C 0.651 175.242 174.600 -0.015 0.000 0.987 309 S CA -0.464 57.732 58.200 -0.007 0.000 0.929 309 S CB -0.016 63.183 63.200 -0.001 0.000 0.832 309 S HN 0.019 nan 8.310 nan 0.000 0.492 310 L N 3.996 125.208 121.223 -0.018 0.000 2.506 310 L HA 0.284 4.615 4.340 -0.014 0.000 0.281 310 L C 1.175 178.019 176.870 -0.043 0.000 1.228 310 L CA 0.586 55.410 54.840 -0.027 0.000 0.850 310 L CB 0.310 42.353 42.059 -0.026 0.000 1.110 310 L HN 0.505 nan 8.230 nan 0.000 0.496 311 T N -0.432 114.090 114.554 -0.054 0.000 2.874 311 T HA 0.532 4.873 4.350 -0.014 0.000 0.281 311 T C 1.246 175.872 174.700 -0.124 0.000 0.994 311 T CA -0.234 61.812 62.100 -0.090 0.000 1.015 311 T CB 0.966 69.779 68.868 -0.093 0.000 1.028 311 T HN 0.626 nan 8.240 nan 0.000 0.523 312 A N 1.141 123.828 122.820 -0.222 0.000 1.892 312 A HA -0.138 4.173 4.320 -0.014 0.000 0.218 312 A C 2.069 179.535 177.584 -0.196 0.000 1.188 312 A CA 2.021 53.883 52.037 -0.290 0.000 0.631 312 A CB -1.242 17.345 19.000 -0.689 0.000 0.822 312 A HN 0.928 nan 8.150 nan 0.000 0.447 313 D N -0.584 119.685 120.400 -0.219 0.000 2.123 313 D HA -0.157 4.474 4.640 -0.014 0.000 0.196 313 D C 2.188 178.480 176.300 -0.013 0.000 0.992 313 D CA 1.613 55.595 54.000 -0.030 0.000 0.833 313 D CB -0.378 40.421 40.800 -0.002 0.000 0.954 313 D HN 0.673 nan 8.370 nan 0.000 0.455 314 Q N -0.683 119.095 119.800 -0.036 0.000 2.297 314 Q HA -0.052 4.280 4.340 -0.014 0.000 0.204 314 Q C 1.957 177.947 176.000 -0.017 0.000 0.962 314 Q CA 0.545 56.337 55.803 -0.020 0.000 0.879 314 Q CB -0.009 28.715 28.738 -0.024 0.000 0.947 314 Q HN 0.185 nan 8.270 nan 0.000 0.462 315 M N 0.044 119.628 119.600 -0.026 0.000 2.132 315 M HA -0.113 4.359 4.480 -0.014 0.000 0.263 315 M C 1.829 178.127 176.300 -0.004 0.000 1.065 315 M CA 1.395 56.683 55.300 -0.020 0.000 1.122 315 M CB -0.165 32.419 32.600 -0.026 0.000 1.365 315 M HN -0.015 nan 8.290 nan 0.000 0.411 316 V N -0.196 119.723 119.914 0.009 0.000 2.255 316 V HA -0.291 3.820 4.120 -0.014 0.000 0.247 316 V C 2.326 178.434 176.094 0.023 0.000 1.051 316 V CA 2.223 64.535 62.300 0.021 0.000 1.018 316 V CB -1.291 30.559 31.823 0.045 0.000 0.641 316 V HN 0.570 nan 8.190 nan 0.000 0.445 317 S N 0.377 116.090 115.700 0.023 0.000 2.365 317 S HA -0.260 4.201 4.470 -0.014 0.000 0.225 317 S C 2.181 176.795 174.600 0.025 0.000 1.039 317 S CA 1.655 59.870 58.200 0.025 0.000 1.033 317 S CB -0.631 62.581 63.200 0.020 0.000 0.887 317 S HN 0.680 nan 8.310 nan 0.000 0.447 318 A N 1.316 124.145 122.820 0.014 0.000 1.898 318 A HA 0.043 4.354 4.320 -0.014 0.000 0.216 318 A C 2.149 179.745 177.584 0.020 0.000 1.181 318 A CA 1.067 53.110 52.037 0.010 0.000 0.620 318 A CB -0.666 18.330 19.000 -0.006 0.000 0.819 318 A HN 0.447 nan 8.150 nan 0.000 0.442 319 L N -0.664 120.573 121.223 0.023 0.000 2.027 319 L HA -0.144 4.187 4.340 -0.014 0.000 0.206 319 L C 2.513 179.438 176.870 0.091 0.000 1.074 319 L CA 0.991 55.865 54.840 0.058 0.000 0.745 319 L CB -0.620 41.460 42.059 0.035 0.000 0.898 319 L HN 0.350 nan 8.230 nan 0.000 0.433 320 L N -0.316 120.944 121.223 0.061 0.000 2.131 320 L HA -0.236 4.095 4.340 -0.014 0.000 0.210 320 L C 1.806 178.724 176.870 0.080 0.000 1.092 320 L CA 1.307 56.187 54.840 0.067 0.000 0.759 320 L CB -0.511 41.579 42.059 0.052 0.000 0.903 320 L HN 0.298 nan 8.230 nan 0.000 0.435 321 D N -0.269 120.175 120.400 0.073 0.000 2.213 321 D HA -0.043 4.588 4.640 -0.014 0.000 0.205 321 D C 2.121 178.479 176.300 0.097 0.000 0.961 321 D CA 0.944 54.987 54.000 0.072 0.000 0.853 321 D CB 0.089 40.920 40.800 0.051 0.000 0.967 321 D HN 0.248 nan 8.370 nan 0.000 0.496 322 A N 0.521 123.414 122.820 0.123 0.000 2.167 322 A HA -0.043 4.268 4.320 -0.014 0.000 0.214 322 A C 0.856 178.645 177.584 0.342 0.000 1.151 322 A CA 0.345 52.496 52.037 0.189 0.000 0.735 322 A CB -0.067 19.002 19.000 0.115 0.000 0.802 322 A HN -0.010 nan 8.150 nan 0.000 0.467 323 E N 1.540 121.887 120.200 0.245 0.000 2.568 323 E HA 0.067 4.408 4.350 -0.014 0.000 0.262 323 E C -2.084 174.585 176.600 0.114 0.000 0.961 323 E CA -0.979 55.513 56.400 0.153 0.000 0.945 323 E CB 0.278 30.039 29.700 0.102 0.000 0.924 323 E HN 0.373 nan 8.360 nan 0.000 0.467 324 P HA 0.231 nan 4.420 nan 0.000 0.274 324 P C -2.351 174.939 177.300 -0.017 0.000 1.246 324 P CA -1.136 61.981 63.100 0.028 0.000 0.795 324 P CB -0.249 31.450 31.700 -0.001 0.000 1.006 325 P HA 0.299 nan 4.420 nan 0.000 0.274 325 P C -0.219 177.031 177.300 -0.083 0.000 1.237 325 P CA -0.218 62.832 63.100 -0.084 0.000 0.793 325 P CB 0.709 32.319 31.700 -0.150 0.000 0.977 326 I N 1.816 122.354 120.570 -0.053 0.000 2.322 326 I HA 0.129 4.290 4.170 -0.014 0.000 0.292 326 I C 0.683 176.741 176.117 -0.099 0.000 1.060 326 I CA -0.386 60.865 61.300 -0.081 0.000 1.309 326 I CB 0.054 37.990 38.000 -0.107 0.000 1.415 326 I HN 0.081 nan 8.210 nan 0.000 0.492 327 L N 6.788 127.968 121.223 -0.071 0.000 2.375 327 L HA 0.347 4.679 4.340 -0.014 0.000 0.271 327 L C -0.471 176.372 176.870 -0.045 0.000 1.107 327 L CA -0.581 54.264 54.840 0.008 0.000 0.806 327 L CB 0.475 42.569 42.059 0.058 0.000 1.146 327 L HN 0.395 nan 8.230 nan 0.000 0.447 328 Y N 0.266 120.594 120.300 0.046 0.000 2.335 328 Y HA 0.216 4.757 4.550 -0.014 0.000 0.323 328 Y C 0.851 176.800 175.900 0.081 0.000 1.224 328 Y CA -0.026 58.111 58.100 0.062 0.000 1.241 328 Y CB 1.801 40.293 38.460 0.052 0.000 1.235 328 Y HN 0.622 nan 8.280 nan 0.000 0.492 329 S N 1.111 116.959 115.700 0.247 0.000 2.672 329 S HA 0.114 4.575 4.470 -0.014 0.000 0.276 329 S C 0.893 175.625 174.600 0.221 0.000 1.207 329 S CA -0.548 57.775 58.200 0.205 0.000 1.002 329 S CB 1.091 64.398 63.200 0.178 0.000 0.998 329 S HN 0.786 nan 8.310 nan 0.000 0.542 330 E N 1.121 121.430 120.200 0.182 0.000 2.285 330 E HA -0.141 4.200 4.350 -0.014 0.000 0.194 330 E C 0.267 176.969 176.600 0.171 0.000 0.997 330 E CA 0.060 56.548 56.400 0.147 0.000 0.845 330 E CB -0.822 28.945 29.700 0.111 0.000 0.782 330 E HN 0.751 nan 8.360 nan 0.000 0.491 331 Y N 3.782 124.136 120.300 0.091 0.000 2.914 331 Y HA -0.206 4.335 4.550 -0.014 0.000 0.381 331 Y C -0.272 175.659 175.900 0.052 0.000 1.223 331 Y CA 0.193 58.350 58.100 0.095 0.000 1.612 331 Y CB -0.087 38.462 38.460 0.147 0.000 1.092 331 Y HN -0.077 nan 8.280 nan 0.000 0.549 332 D N 9.374 129.598 120.400 -0.293 0.000 2.365 332 D HA 0.182 4.813 4.640 -0.014 0.000 0.237 332 D C -2.080 173.636 176.300 -0.974 0.000 1.190 332 D CA -2.335 51.394 54.000 -0.450 0.000 0.867 332 D CB 1.105 41.786 40.800 -0.198 0.000 1.050 332 D HN 0.420 nan 8.370 nan 0.000 0.491 333 P HA -0.002 nan 4.420 nan 0.000 0.255 333 P C 0.826 177.898 177.300 -0.380 0.000 1.301 333 P CA 0.322 62.864 63.100 -0.931 0.000 0.817 333 P CB -0.014 31.390 31.700 -0.494 0.000 1.259 334 T N -3.616 110.760 114.554 -0.298 0.000 3.054 334 T HA 0.133 4.474 4.350 -0.014 0.000 0.259 334 T C 1.075 175.691 174.700 -0.142 0.000 1.092 334 T CA 0.176 62.175 62.100 -0.168 0.000 1.121 334 T CB -0.038 68.755 68.868 -0.125 0.000 0.912 334 T HN 0.030 nan 8.240 nan 0.000 0.489 335 R N 2.185 122.585 120.500 -0.167 0.000 2.474 335 R HA 0.514 4.845 4.340 -0.014 0.000 0.295 335 R C -2.342 173.880 176.300 -0.131 0.000 0.980 335 R CA -2.239 53.796 56.100 -0.108 0.000 0.934 335 R CB 1.087 31.347 30.300 -0.067 0.000 1.101 335 R HN 0.255 nan 8.270 nan 0.000 0.469 336 P HA 0.113 nan 4.420 nan 0.000 0.286 336 P C -0.849 176.351 177.300 -0.167 0.000 1.293 336 P CA -0.146 62.844 63.100 -0.184 0.000 0.770 336 P CB 0.461 32.122 31.700 -0.065 0.000 1.206 337 F N -0.550 119.431 119.950 0.053 0.000 2.397 337 F HA 0.356 4.875 4.527 -0.014 0.000 0.331 337 F C 1.402 177.202 175.800 -0.000 0.000 1.090 337 F CA -0.110 57.897 58.000 0.012 0.000 1.065 337 F CB 1.032 40.005 39.000 -0.045 0.000 1.184 337 F HN 0.258 nan 8.300 nan 0.000 0.499 338 S N 0.725 116.560 115.700 0.225 0.000 2.766 338 S HA 0.341 4.802 4.470 -0.014 0.000 0.307 338 S C 0.871 175.506 174.600 0.058 0.000 1.121 338 S CA -0.591 57.674 58.200 0.108 0.000 0.980 338 S CB 1.471 64.714 63.200 0.071 0.000 1.159 338 S HN 0.755 nan 8.310 nan 0.000 0.546 339 E N 0.193 120.400 120.200 0.012 0.000 2.106 339 E HA -0.088 4.253 4.350 -0.014 0.000 0.192 339 E C 1.979 178.561 176.600 -0.030 0.000 0.984 339 E CA 1.104 57.487 56.400 -0.029 0.000 0.806 339 E CB -0.477 29.206 29.700 -0.028 0.000 0.750 339 E HN 0.761 nan 8.360 nan 0.000 0.458 340 A N 0.870 123.687 122.820 -0.005 0.000 1.897 340 A HA -0.157 4.154 4.320 -0.014 0.000 0.215 340 A C 2.336 179.925 177.584 0.008 0.000 1.181 340 A CA 1.784 53.819 52.037 -0.004 0.000 0.620 340 A CB -0.691 18.312 19.000 0.005 0.000 0.821 340 A HN 0.436 nan 8.150 nan 0.000 0.443 341 S N -0.228 115.498 115.700 0.043 0.000 2.345 341 S HA -0.245 4.216 4.470 -0.014 0.000 0.220 341 S C 2.170 176.788 174.600 0.031 0.000 1.031 341 S CA 1.773 60.025 58.200 0.085 0.000 0.996 341 S CB -0.704 62.605 63.200 0.181 0.000 0.882 341 S HN 0.549 nan 8.310 nan 0.000 0.445 342 M N 0.189 119.753 119.600 -0.060 0.000 2.073 342 M HA -0.134 4.337 4.480 -0.014 0.000 0.258 342 M C 2.315 178.478 176.300 -0.228 0.000 1.070 342 M CA 2.222 57.333 55.300 -0.315 0.000 1.103 342 M CB -0.305 31.997 32.600 -0.496 0.000 1.321 342 M HN 0.408 nan 8.290 nan 0.000 0.405 343 M N 0.425 119.942 119.600 -0.138 0.000 2.159 343 M HA -0.020 4.452 4.480 -0.014 0.000 0.263 343 M C 2.030 178.298 176.300 -0.053 0.000 1.063 343 M CA 1.999 57.248 55.300 -0.086 0.000 1.110 343 M CB -1.177 31.394 32.600 -0.049 0.000 1.374 343 M HN 0.456 nan 8.290 nan 0.000 0.411 344 G N -0.420 108.361 108.800 -0.032 0.000 2.422 344 G HA2 -0.167 3.784 3.960 -0.014 0.000 0.218 344 G HA3 -0.167 3.784 3.960 -0.014 0.000 0.218 344 G C 1.347 176.246 174.900 -0.001 0.000 1.146 344 G CA 0.648 45.746 45.100 -0.003 0.000 0.769 344 G HN 0.367 nan 8.290 nan 0.000 0.547 345 L N -0.002 121.207 121.223 -0.023 0.000 2.017 345 L HA 0.042 4.373 4.340 -0.014 0.000 0.208 345 L C 2.831 179.659 176.870 -0.069 0.000 1.073 345 L CA 0.965 55.788 54.840 -0.028 0.000 0.745 345 L CB -1.091 40.927 42.059 -0.068 0.000 0.894 345 L HN 0.097 nan 8.230 nan 0.000 0.432 346 L N -0.863 120.272 121.223 -0.146 0.000 2.017 346 L HA -0.189 4.142 4.340 -0.014 0.000 0.208 346 L C 2.668 179.542 176.870 0.006 0.000 1.073 346 L CA 2.312 57.066 54.840 -0.144 0.000 0.745 346 L CB -1.534 40.405 42.059 -0.201 0.000 0.894 346 L HN 0.500 nan 8.230 nan 0.000 0.432 347 T N -3.788 110.777 114.554 0.020 0.000 2.851 347 T HA -0.139 4.202 4.350 -0.014 0.000 0.262 347 T C 1.866 176.598 174.700 0.054 0.000 1.043 347 T CA 0.939 63.073 62.100 0.058 0.000 1.140 347 T CB -0.568 68.328 68.868 0.046 0.000 0.872 347 T HN 0.263 nan 8.240 nan 0.000 0.446 348 N N 1.467 120.192 118.700 0.042 0.000 2.036 348 N HA -0.138 4.594 4.740 -0.014 0.000 0.195 348 N C 1.999 177.551 175.510 0.070 0.000 1.037 348 N CA 1.718 54.798 53.050 0.051 0.000 0.855 348 N CB -0.512 38.007 38.487 0.053 0.000 1.033 348 N HN 0.356 nan 8.380 nan 0.000 0.423 349 L N 1.455 122.725 121.223 0.077 0.000 1.990 349 L HA -0.111 4.221 4.340 -0.014 0.000 0.213 349 L C 2.449 179.391 176.870 0.120 0.000 1.072 349 L CA 2.326 57.227 54.840 0.103 0.000 0.755 349 L CB -1.221 40.901 42.059 0.105 0.000 0.889 349 L HN 0.252 nan 8.230 nan 0.000 0.432 350 A N -0.899 121.999 122.820 0.130 0.000 1.933 350 A HA -0.299 4.013 4.320 -0.014 0.000 0.218 350 A C 2.093 179.745 177.584 0.114 0.000 1.175 350 A CA 1.912 54.047 52.037 0.162 0.000 0.628 350 A CB -1.115 18.016 19.000 0.219 0.000 0.814 350 A HN 0.647 nan 8.150 nan 0.000 0.444 351 D N -1.027 119.414 120.400 0.070 0.000 2.144 351 D HA -0.150 4.482 4.640 -0.014 0.000 0.199 351 D C 2.159 178.485 176.300 0.043 0.000 0.984 351 D CA 1.376 55.391 54.000 0.025 0.000 0.834 351 D CB -0.045 40.764 40.800 0.014 0.000 0.955 351 D HN 0.441 nan 8.370 nan 0.000 0.465 352 R N -0.152 120.398 120.500 0.083 0.000 2.093 352 R HA 0.031 4.362 4.340 -0.014 0.000 0.224 352 R C 2.273 178.688 176.300 0.193 0.000 1.101 352 R CA 0.960 57.131 56.100 0.118 0.000 0.979 352 R CB -0.049 30.339 30.300 0.147 0.000 0.877 352 R HN 0.325 nan 8.270 nan 0.000 0.441 353 E N 0.729 121.039 120.200 0.185 0.000 2.153 353 E HA -0.168 4.173 4.350 -0.014 0.000 0.194 353 E C 1.952 178.654 176.600 0.170 0.000 0.988 353 E CA 0.808 57.329 56.400 0.202 0.000 0.811 353 E CB -0.015 29.776 29.700 0.152 0.000 0.746 353 E HN 0.272 nan 8.360 nan 0.000 0.466 354 L N 0.459 121.752 121.223 0.117 0.000 2.083 354 L HA -0.200 4.131 4.340 -0.014 0.000 0.209 354 L C 2.390 179.291 176.870 0.052 0.000 1.083 354 L CA 0.743 55.631 54.840 0.081 0.000 0.752 354 L CB -0.268 41.786 42.059 -0.008 0.000 0.899 354 L HN 0.060 nan 8.230 nan 0.000 0.433 355 V N -0.963 118.948 119.914 -0.005 0.000 2.343 355 V HA -0.320 3.792 4.120 -0.014 0.000 0.247 355 V C 2.386 178.418 176.094 -0.104 0.000 1.051 355 V CA 1.726 63.967 62.300 -0.098 0.000 1.036 355 V CB -0.855 30.840 31.823 -0.212 0.000 0.654 355 V HN 0.495 nan 8.190 nan 0.000 0.451 356 H N -1.133 117.985 119.070 0.080 0.000 2.462 356 H HA 0.017 4.565 4.556 -0.015 0.000 0.292 356 H C 2.186 177.601 175.328 0.144 0.000 1.049 356 H CA 1.552 57.659 56.048 0.098 0.000 1.334 356 H CB -0.039 29.772 29.762 0.082 0.000 1.404 356 H HN 0.396 nan 8.280 nan 0.000 0.544 357 M N 0.716 120.459 119.600 0.238 0.000 2.175 357 M HA -0.122 4.349 4.480 -0.014 0.000 0.264 357 M C 1.903 178.386 176.300 0.304 0.000 1.063 357 M CA 1.325 56.795 55.300 0.284 0.000 1.119 357 M CB -0.069 32.660 32.600 0.214 0.000 1.377 357 M HN 0.090 nan 8.290 nan 0.000 0.415 358 I N 0.968 121.640 120.570 0.169 0.000 2.179 358 I HA -0.350 3.811 4.170 -0.014 0.000 0.242 358 I C 1.909 178.074 176.117 0.080 0.000 1.088 358 I CA 1.192 62.554 61.300 0.103 0.000 1.357 358 I CB -0.723 37.320 38.000 0.071 0.000 1.051 358 I HN 0.357 nan 8.210 nan 0.000 0.409 359 N N 0.011 118.777 118.700 0.110 0.000 2.120 359 N HA -0.252 4.479 4.740 -0.014 0.000 0.188 359 N C 1.460 177.037 175.510 0.112 0.000 1.024 359 N CA 1.376 54.489 53.050 0.105 0.000 0.852 359 N CB -0.595 37.973 38.487 0.136 0.000 1.003 359 N HN 0.564 nan 8.380 nan 0.000 0.424 360 W N 1.906 123.199 121.300 -0.013 0.000 2.388 360 W HA 0.011 4.661 4.660 -0.016 0.000 0.294 360 W C 2.201 178.634 176.519 -0.143 0.000 1.212 360 W CA 1.897 59.213 57.345 -0.048 0.000 1.271 360 W CB -0.365 29.078 29.460 -0.029 0.000 1.126 360 W HN 0.051 nan 8.180 nan 0.000 0.535 361 A N 1.089 123.605 122.820 -0.507 0.000 1.902 361 A HA -0.213 4.098 4.320 -0.014 0.000 0.217 361 A C 1.962 178.967 177.584 -0.964 0.000 1.181 361 A CA 2.013 53.334 52.037 -1.193 0.000 0.623 361 A CB -0.769 17.608 19.000 -1.039 0.000 0.818 361 A HN 0.406 nan 8.150 nan 0.000 0.443 362 K N -0.641 119.531 120.400 -0.379 0.000 2.209 362 K HA -0.093 4.218 4.320 -0.014 0.000 0.204 362 K C 1.851 178.402 176.600 -0.083 0.000 1.048 362 K CA 1.238 57.504 56.287 -0.036 0.000 0.940 362 K CB -0.128 32.396 32.500 0.040 0.000 0.729 362 K HN 0.390 nan 8.250 nan 0.000 0.451 363 R N 0.657 121.033 120.500 -0.206 0.000 2.310 363 R HA 0.085 4.416 4.340 -0.014 0.000 0.202 363 R C -0.029 176.123 176.300 -0.246 0.000 0.933 363 R CA -0.055 55.945 56.100 -0.166 0.000 1.054 363 R CB 0.397 30.635 30.300 -0.104 0.000 0.985 363 R HN -0.088 nan 8.270 nan 0.000 0.489 364 V N 4.114 123.769 119.914 -0.432 0.000 2.446 364 V HA 0.087 4.198 4.120 -0.014 0.000 0.276 364 V C -2.058 173.959 176.094 -0.128 0.000 1.030 364 V CA -1.618 60.454 62.300 -0.381 0.000 1.033 364 V CB 0.731 32.173 31.823 -0.634 0.000 0.993 364 V HN -0.008 nan 8.190 nan 0.000 0.477 365 P HA 0.134 nan 4.420 nan 0.000 0.260 365 P C 1.044 178.365 177.300 0.035 0.000 1.172 365 P CA 1.577 64.669 63.100 -0.013 0.000 0.760 365 P CB 0.418 32.104 31.700 -0.024 0.000 0.773 366 G N 2.555 111.414 108.800 0.100 0.000 2.268 366 G HA2 -0.381 3.571 3.960 -0.014 0.000 0.240 366 G HA3 -0.381 3.571 3.960 -0.014 0.000 0.240 366 G C 0.884 175.920 174.900 0.228 0.000 1.010 366 G CA 0.194 45.432 45.100 0.230 0.000 0.618 366 G HN 0.490 nan 8.290 nan 0.000 0.516 367 F N 1.395 121.344 119.950 -0.002 0.000 2.134 367 F HA 0.159 4.677 4.527 -0.016 0.000 0.299 367 F C 2.576 178.358 175.800 -0.030 0.000 1.097 367 F CA 2.433 60.414 58.000 -0.032 0.000 1.264 367 F CB -0.231 38.697 39.000 -0.121 0.000 1.001 367 F HN 0.204 nan 8.300 nan 0.000 0.479 368 V N 0.249 120.222 119.914 0.100 0.000 2.913 368 V HA -0.211 3.900 4.120 -0.014 0.000 0.260 368 V C 1.469 177.509 176.094 -0.090 0.000 1.098 368 V CA 2.264 64.567 62.300 0.005 0.000 1.121 368 V CB -0.646 31.200 31.823 0.039 0.000 0.714 368 V HN 0.298 nan 8.190 nan 0.000 0.487 369 D N 0.073 120.413 120.400 -0.100 0.000 2.312 369 D HA 0.051 4.683 4.640 -0.014 0.000 0.211 369 D C 0.913 177.057 176.300 -0.261 0.000 0.964 369 D CA 0.427 54.306 54.000 -0.200 0.000 0.877 369 D CB -0.068 40.535 40.800 -0.328 0.000 0.924 369 D HN 0.400 nan 8.370 nan 0.000 0.515 370 L N 1.372 122.435 121.223 -0.267 0.000 2.436 370 L HA 0.116 4.448 4.340 -0.014 0.000 0.265 370 L C 1.266 177.970 176.870 -0.277 0.000 1.168 370 L CA -0.546 54.121 54.840 -0.289 0.000 0.815 370 L CB 0.532 42.378 42.059 -0.356 0.000 1.109 370 L HN -0.031 nan 8.230 nan 0.000 0.462 371 T N -0.727 113.678 114.554 -0.250 0.000 2.906 371 T HA -0.022 4.319 4.350 -0.014 0.000 0.320 371 T C 1.001 175.555 174.700 -0.244 0.000 1.088 371 T CA -0.501 61.465 62.100 -0.222 0.000 1.120 371 T CB 0.685 69.446 68.868 -0.180 0.000 1.000 371 T HN 0.519 nan 8.240 nan 0.000 0.550 372 L N 1.418 122.482 121.223 -0.266 0.000 2.079 372 L HA -0.108 4.223 4.340 -0.014 0.000 0.210 372 L C 2.557 179.303 176.870 -0.207 0.000 1.081 372 L CA 1.864 56.550 54.840 -0.256 0.000 0.752 372 L CB -1.008 40.867 42.059 -0.307 0.000 0.896 372 L HN 0.794 nan 8.230 nan 0.000 0.433 373 H N -0.631 118.387 119.070 -0.088 0.000 2.357 373 H HA -0.081 4.466 4.556 -0.015 0.000 0.301 373 H C 1.837 177.130 175.328 -0.058 0.000 1.082 373 H CA 1.521 57.531 56.048 -0.062 0.000 1.342 373 H CB -0.267 29.443 29.762 -0.087 0.000 1.389 373 H HN 0.406 nan 8.280 nan 0.000 0.511 374 D N 0.817 121.183 120.400 -0.058 0.000 2.144 374 D HA -0.101 4.530 4.640 -0.014 0.000 0.200 374 D C 2.250 178.577 176.300 0.044 0.000 0.978 374 D CA 0.728 54.648 54.000 -0.134 0.000 0.833 374 D CB -0.121 40.410 40.800 -0.449 0.000 0.961 374 D HN 0.468 nan 8.370 nan 0.000 0.470 375 Q N 0.195 119.918 119.800 -0.127 0.000 2.050 375 Q HA -0.094 4.238 4.340 -0.014 0.000 0.202 375 Q C 2.411 178.535 176.000 0.207 0.000 0.980 375 Q CA 0.854 56.559 55.803 -0.163 0.000 0.840 375 Q CB -0.098 28.445 28.738 -0.325 0.000 0.898 375 Q HN 0.110 nan 8.270 nan 0.000 0.424 376 V N 0.591 120.601 119.914 0.159 0.000 2.282 376 V HA -0.340 3.771 4.120 -0.014 0.000 0.249 376 V C 2.217 178.448 176.094 0.228 0.000 1.057 376 V CA 2.467 64.880 62.300 0.188 0.000 1.032 376 V CB -0.683 31.235 31.823 0.158 0.000 0.645 376 V HN 0.478 nan 8.190 nan 0.000 0.447 377 H N -0.538 118.640 119.070 0.181 0.000 2.353 377 H HA -0.116 4.431 4.556 -0.015 0.000 0.300 377 H C 2.054 177.508 175.328 0.210 0.000 1.090 377 H CA 1.935 58.102 56.048 0.200 0.000 1.327 377 H CB -0.152 29.779 29.762 0.282 0.000 1.383 377 H HN 0.341 nan 8.280 nan 0.000 0.508 378 L N -0.313 121.072 121.223 0.269 0.000 2.005 378 L HA -0.158 4.173 4.340 -0.014 0.000 0.207 378 L C 2.556 179.534 176.870 0.179 0.000 1.072 378 L CA 1.166 56.124 54.840 0.197 0.000 0.744 378 L CB -0.470 41.806 42.059 0.361 0.000 0.895 378 L HN 0.330 nan 8.230 nan 0.000 0.433 379 L N -0.400 120.988 121.223 0.276 0.000 2.046 379 L HA -0.235 4.096 4.340 -0.014 0.000 0.208 379 L C 2.540 179.596 176.870 0.311 0.000 1.077 379 L CA 1.340 56.349 54.840 0.281 0.000 0.747 379 L CB -0.451 41.773 42.059 0.276 0.000 0.896 379 L HN 0.289 nan 8.230 nan 0.000 0.432 380 E N -0.941 119.394 120.200 0.224 0.000 2.085 380 E HA -0.299 4.042 4.350 -0.014 0.000 0.194 380 E C 2.315 179.095 176.600 0.301 0.000 0.994 380 E CA 1.685 58.243 56.400 0.264 0.000 0.801 380 E CB -0.250 29.502 29.700 0.086 0.000 0.743 380 E HN 0.580 nan 8.360 nan 0.000 0.453 381 C N 0.102 119.408 119.300 0.010 0.000 2.446 381 C HA 0.071 4.522 4.460 -0.014 0.000 0.277 381 C C 2.578 177.653 174.990 0.141 0.000 1.275 381 C CA 1.179 60.166 59.018 -0.053 0.000 1.727 381 C CB -0.646 26.945 27.740 -0.249 0.000 2.010 381 C HN 0.431 nan 8.230 nan 0.000 0.486 382 A N 0.436 123.335 122.820 0.131 0.000 2.303 382 A HA 0.175 4.487 4.320 -0.014 0.000 0.217 382 A C 1.929 179.552 177.584 0.065 0.000 1.205 382 A CA 0.458 52.541 52.037 0.077 0.000 0.875 382 A CB -0.833 18.224 19.000 0.095 0.000 0.910 382 A HN 0.928 nan 8.150 nan 0.000 0.501 383 W N -0.485 120.884 121.300 0.116 0.000 2.321 383 W HA -0.209 4.443 4.660 -0.013 0.000 0.306 383 W C 1.150 177.705 176.519 0.059 0.000 1.217 383 W CA 1.326 58.728 57.345 0.095 0.000 1.257 383 W CB -1.044 28.479 29.460 0.105 0.000 1.145 383 W HN 0.302 nan 8.180 nan 0.000 0.509 384 L N 1.714 122.378 121.223 -0.932 0.000 2.240 384 L HA -0.018 4.313 4.340 -0.014 0.000 0.211 384 L C 2.587 179.243 176.870 -0.356 0.000 1.106 384 L CA 1.825 56.152 54.840 -0.856 0.000 0.793 384 L CB -0.756 40.499 42.059 -1.340 0.000 0.927 384 L HN -0.063 nan 8.230 nan 0.000 0.446 385 E N -0.256 119.783 120.200 -0.269 0.000 2.085 385 E HA -0.248 4.093 4.350 -0.014 0.000 0.194 385 E C 2.213 178.779 176.600 -0.057 0.000 0.994 385 E CA 1.811 58.139 56.400 -0.120 0.000 0.801 385 E CB -0.205 29.454 29.700 -0.067 0.000 0.743 385 E HN 0.563 nan 8.360 nan 0.000 0.453 386 I N 0.912 121.462 120.570 -0.033 0.000 2.202 386 I HA -0.269 3.893 4.170 -0.014 0.000 0.242 386 I C 2.394 178.490 176.117 -0.035 0.000 1.091 386 I CA 0.851 62.129 61.300 -0.037 0.000 1.368 386 I CB -0.170 37.827 38.000 -0.005 0.000 1.058 386 I HN 0.098 nan 8.210 nan 0.000 0.410 387 L N -0.249 120.978 121.223 0.007 0.000 2.046 387 L HA -0.250 4.081 4.340 -0.014 0.000 0.208 387 L C 2.659 179.523 176.870 -0.009 0.000 1.077 387 L CA 1.589 56.448 54.840 0.032 0.000 0.747 387 L CB -0.410 41.714 42.059 0.108 0.000 0.896 387 L HN 0.287 nan 8.230 nan 0.000 0.432 388 M N -0.864 118.709 119.600 -0.046 0.000 2.132 388 M HA -0.235 4.236 4.480 -0.014 0.000 0.263 388 M C 2.367 178.638 176.300 -0.048 0.000 1.065 388 M CA 1.733 56.986 55.300 -0.078 0.000 1.122 388 M CB -0.275 32.268 32.600 -0.095 0.000 1.365 388 M HN 0.222 nan 8.290 nan 0.000 0.411 389 I N 0.248 120.837 120.570 0.031 0.000 2.361 389 I HA -0.181 3.980 4.170 -0.014 0.000 0.251 389 I C 2.205 178.520 176.117 0.331 0.000 1.133 389 I CA 1.263 62.670 61.300 0.177 0.000 1.413 389 I CB -0.356 37.781 38.000 0.228 0.000 1.073 389 I HN 0.291 nan 8.210 nan 0.000 0.424 390 G N 1.121 110.058 108.800 0.228 0.000 2.459 390 G HA2 -0.327 3.624 3.960 -0.014 0.000 0.217 390 G HA3 -0.327 3.624 3.960 -0.014 0.000 0.217 390 G C 1.539 176.478 174.900 0.064 0.000 1.183 390 G CA 1.021 46.259 45.100 0.231 0.000 0.776 390 G HN 0.389 nan 8.290 nan 0.000 0.552 391 L N 0.811 121.992 121.223 -0.069 0.000 2.012 391 L HA -0.047 4.284 4.340 -0.014 0.000 0.210 391 L C 2.946 179.652 176.870 -0.275 0.000 1.073 391 L CA 1.596 56.286 54.840 -0.249 0.000 0.748 391 L CB -0.675 41.146 42.059 -0.396 0.000 0.891 391 L HN 0.094 nan 8.230 nan 0.000 0.431 392 V N -0.644 119.128 119.914 -0.237 0.000 2.343 392 V HA -0.322 3.789 4.120 -0.014 0.000 0.247 392 V C 2.201 178.164 176.094 -0.219 0.000 1.051 392 V CA 2.174 64.269 62.300 -0.341 0.000 1.036 392 V CB -1.007 30.504 31.823 -0.520 0.000 0.654 392 V HN 0.772 nan 8.190 nan 0.000 0.451 393 W N 2.633 123.811 121.300 -0.204 0.000 2.354 393 W HA -0.234 4.418 4.660 -0.014 0.000 0.315 393 W C 2.635 179.007 176.519 -0.245 0.000 1.206 393 W CA 2.129 59.350 57.345 -0.207 0.000 1.290 393 W CB -0.182 28.764 29.460 -0.855 0.000 1.152 393 W HN 0.295 nan 8.180 nan 0.000 0.489 394 R N 0.211 120.460 120.500 -0.419 0.000 2.189 394 R HA 0.003 4.334 4.340 -0.014 0.000 0.218 394 R C 1.863 177.971 176.300 -0.319 0.000 1.074 394 R CA 1.526 57.336 56.100 -0.485 0.000 0.991 394 R CB -0.994 29.148 30.300 -0.263 0.000 0.883 394 R HN -0.081 nan 8.270 nan 0.000 0.457 395 S N 1.128 116.662 115.700 -0.276 0.000 2.607 395 S HA 0.007 4.468 4.470 -0.014 0.000 0.224 395 S C 1.596 176.094 174.600 -0.169 0.000 0.969 395 S CA 0.493 58.582 58.200 -0.185 0.000 0.927 395 S CB -0.080 62.955 63.200 -0.275 0.000 0.772 395 S HN 0.302 nan 8.310 nan 0.000 0.533 396 M N 1.935 121.367 119.600 -0.280 0.000 2.108 396 M HA -0.168 4.303 4.480 -0.014 0.000 0.261 396 M C 1.738 177.885 176.300 -0.254 0.000 1.066 396 M CA 1.583 56.736 55.300 -0.246 0.000 1.107 396 M CB -0.123 32.285 32.600 -0.320 0.000 1.356 396 M HN 0.313 nan 8.290 nan 0.000 0.406 397 E N -1.225 118.752 120.200 -0.373 0.000 2.368 397 E HA -0.021 4.320 4.350 -0.014 0.000 0.188 397 E C -0.807 175.385 176.600 -0.680 0.000 1.061 397 E CA 0.053 56.176 56.400 -0.463 0.000 0.933 397 E CB -0.371 29.037 29.700 -0.487 0.000 1.091 397 E HN 0.624 nan 8.360 nan 0.000 0.458 398 H N 0.958 119.933 119.070 -0.158 0.000 2.380 398 H HA 0.296 4.843 4.556 -0.015 0.000 0.231 398 H C -2.598 172.662 175.328 -0.113 0.000 1.415 398 H CA -2.076 53.898 56.048 -0.124 0.000 1.433 398 H CB 0.725 30.409 29.762 -0.130 0.000 1.544 398 H HN 0.140 nan 8.280 nan 0.000 0.503 399 P HA -0.004 nan 4.420 nan 0.000 0.261 399 P C 1.240 178.529 177.300 -0.018 0.000 1.173 399 P CA 1.449 64.525 63.100 -0.040 0.000 0.760 399 P CB 0.716 32.389 31.700 -0.044 0.000 0.783 400 G N 2.163 110.945 108.800 -0.030 0.000 2.199 400 G HA2 -0.248 3.703 3.960 -0.014 0.000 0.254 400 G HA3 -0.248 3.703 3.960 -0.014 0.000 0.254 400 G C -0.041 174.850 174.900 -0.016 0.000 0.982 400 G CA 0.006 45.097 45.100 -0.015 0.000 0.632 400 G HN 0.561 nan 8.290 nan 0.000 0.529 401 K N -0.265 120.114 120.400 -0.036 0.000 2.318 401 K HA 0.746 5.058 4.320 -0.014 0.000 0.249 401 K C -0.421 176.078 176.600 -0.167 0.000 0.942 401 K CA -0.901 55.347 56.287 -0.065 0.000 0.808 401 K CB 2.160 34.637 32.500 -0.038 0.000 1.189 401 K HN 0.092 nan 8.250 nan 0.000 0.428 402 L N 3.233 124.301 121.223 -0.258 0.000 2.280 402 L HA 0.374 4.705 4.340 -0.014 0.000 0.287 402 L C -0.328 176.328 176.870 -0.358 0.000 1.023 402 L CA -0.707 53.864 54.840 -0.448 0.000 0.819 402 L CB 1.012 42.593 42.059 -0.797 0.000 1.212 402 L HN 0.444 nan 8.230 nan 0.000 0.420 403 L N 3.581 124.580 121.223 -0.373 0.000 2.422 403 L HA 0.190 4.521 4.340 -0.014 0.000 0.256 403 L C 0.714 177.419 176.870 -0.275 0.000 1.202 403 L CA -0.032 54.636 54.840 -0.287 0.000 1.119 403 L CB -0.127 41.742 42.059 -0.316 0.000 1.383 403 L HN 0.517 nan 8.230 nan 0.000 0.411 404 F N 2.351 122.194 119.950 -0.179 0.000 2.126 404 F HA -0.101 4.418 4.527 -0.014 0.000 0.299 404 F C 1.504 177.237 175.800 -0.112 0.000 1.096 404 F CA 1.323 59.245 58.000 -0.130 0.000 1.255 404 F CB -0.182 38.754 39.000 -0.107 0.000 0.997 404 F HN 0.513 nan 8.300 nan 0.000 0.479 405 A N -2.007 120.848 122.820 0.059 0.000 2.602 405 A HA 0.513 4.825 4.320 -0.014 0.000 0.290 405 A C -2.073 175.427 177.584 -0.140 0.000 1.114 405 A CA -1.099 50.892 52.037 -0.075 0.000 0.683 405 A CB 0.335 19.317 19.000 -0.029 0.000 1.281 405 A HN -0.168 nan 8.150 nan 0.000 0.416 406 P HA -0.148 nan 4.420 nan 0.000 0.217 406 P C 0.633 177.919 177.300 -0.024 0.000 1.148 406 P CA 1.966 64.935 63.100 -0.218 0.000 0.828 406 P CB 0.056 31.518 31.700 -0.398 0.000 0.783 407 N N -1.370 117.380 118.700 0.084 0.000 2.238 407 N HA 0.104 4.835 4.740 -0.014 0.000 0.222 407 N C -0.265 175.395 175.510 0.250 0.000 1.133 407 N CA -0.061 53.115 53.050 0.211 0.000 0.854 407 N CB -0.235 38.444 38.487 0.320 0.000 1.041 407 N HN 0.072 nan 8.380 nan 0.000 0.510 408 L N 0.687 121.997 121.223 0.146 0.000 2.489 408 L HA 0.472 4.803 4.340 -0.014 0.000 0.257 408 L C -1.710 175.217 176.870 0.094 0.000 1.215 408 L CA -0.659 54.257 54.840 0.127 0.000 0.915 408 L CB 1.102 43.218 42.059 0.095 0.000 1.146 408 L HN 0.060 nan 8.230 nan 0.000 0.494 409 L N 4.122 125.382 121.223 0.062 0.000 2.295 409 L HA 0.581 4.912 4.340 -0.014 0.000 0.281 409 L C -1.262 175.642 176.870 0.056 0.000 1.018 409 L CA -0.065 54.773 54.840 -0.003 0.000 0.841 409 L CB 1.093 43.090 42.059 -0.104 0.000 1.218 409 L HN 0.373 nan 8.230 nan 0.000 0.424 410 L N 4.297 125.573 121.223 0.088 0.000 2.296 410 L HA 0.434 4.766 4.340 -0.014 0.000 0.286 410 L C -0.102 176.852 176.870 0.139 0.000 1.023 410 L CA -0.896 54.034 54.840 0.149 0.000 0.812 410 L CB 1.340 43.549 42.059 0.250 0.000 1.223 410 L HN 0.481 nan 8.230 nan 0.000 0.421 411 D N 2.211 122.699 120.400 0.146 0.000 2.400 411 D HA -0.019 4.612 4.640 -0.014 0.000 0.238 411 D C 1.105 177.541 176.300 0.226 0.000 1.157 411 D CA -0.032 54.048 54.000 0.132 0.000 0.889 411 D CB 1.170 42.032 40.800 0.104 0.000 1.199 411 D HN 0.422 nan 8.370 nan 0.000 0.436 412 R N 2.359 122.969 120.500 0.183 0.000 2.113 412 R HA -0.206 4.125 4.340 -0.014 0.000 0.244 412 R C 1.169 177.564 176.300 0.157 0.000 1.142 412 R CA 1.426 57.667 56.100 0.234 0.000 0.953 412 R CB -0.251 30.119 30.300 0.117 0.000 0.860 412 R HN 0.513 nan 8.270 nan 0.000 0.438 413 N N 0.347 119.099 118.700 0.086 0.000 2.381 413 N HA -0.133 4.599 4.740 -0.014 0.000 0.182 413 N C 1.524 177.031 175.510 -0.006 0.000 1.025 413 N CA 0.676 53.742 53.050 0.028 0.000 0.888 413 N CB 0.027 38.533 38.487 0.031 0.000 0.965 413 N HN 0.458 nan 8.380 nan 0.000 0.438 414 Q N -0.244 119.575 119.800 0.031 0.000 2.436 414 Q HA 0.002 4.333 4.340 -0.014 0.000 0.209 414 Q C 1.992 177.842 176.000 -0.249 0.000 0.965 414 Q CA 0.452 56.238 55.803 -0.028 0.000 0.910 414 Q CB 0.096 28.869 28.738 0.058 0.000 0.980 414 Q HN 0.318 nan 8.270 nan 0.000 0.491 415 G N 1.134 109.645 108.800 -0.481 0.000 2.471 415 G HA2 -0.212 3.739 3.960 -0.014 0.000 0.219 415 G HA3 -0.212 3.739 3.960 -0.014 0.000 0.219 415 G C 1.203 175.790 174.900 -0.522 0.000 1.125 415 G CA 0.281 44.743 45.100 -1.062 0.000 0.775 415 G HN 0.214 nan 8.290 nan 0.000 0.548 416 K N -0.183 120.047 120.400 -0.284 0.000 2.217 416 K HA -0.029 4.282 4.320 -0.014 0.000 0.202 416 K C 2.382 178.901 176.600 -0.136 0.000 1.051 416 K CA 0.732 56.919 56.287 -0.168 0.000 0.952 416 K CB -0.289 32.154 32.500 -0.094 0.000 0.736 416 K HN 0.311 nan 8.250 nan 0.000 0.453 417 C N 1.048 120.260 119.300 -0.145 0.000 2.403 417 C HA -0.061 4.390 4.460 -0.014 0.000 0.282 417 C C 1.263 176.188 174.990 -0.109 0.000 1.297 417 C CA 0.191 59.146 59.018 -0.104 0.000 1.785 417 C CB -0.597 27.076 27.740 -0.113 0.000 1.963 417 C HN 0.069 nan 8.230 nan 0.000 0.507 418 V N 2.075 121.898 119.914 -0.152 0.000 2.495 418 V HA 0.245 4.357 4.120 -0.014 0.000 0.298 418 V C -0.213 175.855 176.094 -0.043 0.000 1.031 418 V CA -0.603 61.643 62.300 -0.091 0.000 0.871 418 V CB 1.496 33.266 31.823 -0.089 0.000 0.988 418 V HN 0.277 nan 8.190 nan 0.000 0.432 419 E N 3.239 123.443 120.200 0.007 0.000 2.366 419 E HA 0.271 4.613 4.350 -0.014 0.000 0.266 419 E C 1.247 177.929 176.600 0.137 0.000 1.015 419 E CA 0.752 57.169 56.400 0.028 0.000 0.906 419 E CB 0.601 30.305 29.700 0.007 0.000 0.979 419 E HN 1.097 nan 8.360 nan 0.000 0.443 420 G N 2.937 111.780 108.800 0.070 0.000 2.179 420 G HA2 -0.387 3.565 3.960 -0.014 0.000 0.260 420 G HA3 -0.387 3.565 3.960 -0.014 0.000 0.260 420 G C 0.763 175.597 174.900 -0.110 0.000 0.977 420 G CA 0.697 45.847 45.100 0.083 0.000 0.641 420 G HN 0.524 nan 8.290 nan 0.000 0.533 421 M N 0.367 119.850 119.600 -0.196 0.000 2.236 421 M HA 0.389 4.861 4.480 -0.014 0.000 0.266 421 M C 2.304 178.393 176.300 -0.352 0.000 1.070 421 M CA 2.172 57.212 55.300 -0.433 0.000 1.137 421 M CB -0.307 32.029 32.600 -0.441 0.000 1.378 421 M HN 0.400 nan 8.290 nan 0.000 0.426 422 V N 0.368 120.112 119.914 -0.284 0.000 2.515 422 V HA -0.232 3.880 4.120 -0.014 0.000 0.250 422 V C 1.746 177.813 176.094 -0.045 0.000 1.058 422 V CA 2.064 64.243 62.300 -0.200 0.000 1.064 422 V CB -0.446 31.289 31.823 -0.145 0.000 0.675 422 V HN 0.528 nan 8.190 nan 0.000 0.461 423 E N 0.251 120.420 120.200 -0.052 0.000 2.110 423 E HA -0.168 4.174 4.350 -0.014 0.000 0.193 423 E C 1.949 178.559 176.600 0.017 0.000 0.988 423 E CA 1.862 58.257 56.400 -0.008 0.000 0.804 423 E CB -0.266 29.427 29.700 -0.012 0.000 0.745 423 E HN 0.660 nan 8.360 nan 0.000 0.458 424 I N -0.304 120.261 120.570 -0.008 0.000 2.233 424 I HA -0.204 3.958 4.170 -0.014 0.000 0.243 424 I C 1.707 177.916 176.117 0.154 0.000 1.093 424 I CA 0.652 61.972 61.300 0.034 0.000 1.380 424 I CB -0.248 37.727 38.000 -0.042 0.000 1.067 424 I HN 0.045 nan 8.210 nan 0.000 0.413 425 F N 1.815 121.724 119.950 -0.069 0.000 2.091 425 F HA -0.281 4.238 4.527 -0.015 0.000 0.299 425 F C 2.344 178.111 175.800 -0.056 0.000 1.103 425 F CA 1.516 59.487 58.000 -0.048 0.000 1.228 425 F CB -0.960 38.022 39.000 -0.030 0.000 0.984 425 F HN 0.142 nan 8.300 nan 0.000 0.477 426 D N -0.349 120.145 120.400 0.157 0.000 2.123 426 D HA -0.216 4.415 4.640 -0.014 0.000 0.196 426 D C 2.409 178.720 176.300 0.018 0.000 0.992 426 D CA 1.460 55.499 54.000 0.065 0.000 0.833 426 D CB -0.409 40.421 40.800 0.050 0.000 0.954 426 D HN 0.270 nan 8.370 nan 0.000 0.455 427 M N -0.279 119.337 119.600 0.026 0.000 2.175 427 M HA -0.072 4.399 4.480 -0.014 0.000 0.264 427 M C 2.300 178.571 176.300 -0.050 0.000 1.063 427 M CA 0.814 56.121 55.300 0.011 0.000 1.119 427 M CB -0.124 32.513 32.600 0.061 0.000 1.377 427 M HN -0.018 nan 8.290 nan 0.000 0.415 428 L N 0.032 121.208 121.223 -0.077 0.000 2.017 428 L HA -0.216 4.115 4.340 -0.014 0.000 0.208 428 L C 2.370 179.113 176.870 -0.212 0.000 1.073 428 L CA 1.231 55.967 54.840 -0.175 0.000 0.745 428 L CB -0.631 41.282 42.059 -0.243 0.000 0.894 428 L HN 0.304 nan 8.230 nan 0.000 0.432 429 L N -0.523 120.601 121.223 -0.166 0.000 2.046 429 L HA -0.202 4.130 4.340 -0.014 0.000 0.208 429 L C 2.824 179.616 176.870 -0.129 0.000 1.077 429 L CA 1.197 55.947 54.840 -0.150 0.000 0.747 429 L CB -0.680 41.326 42.059 -0.089 0.000 0.896 429 L HN 0.249 nan 8.230 nan 0.000 0.432 430 A N -0.696 122.063 122.820 -0.102 0.000 1.972 430 A HA -0.172 4.139 4.320 -0.014 0.000 0.219 430 A C 2.326 179.826 177.584 -0.140 0.000 1.169 430 A CA 2.151 54.129 52.037 -0.098 0.000 0.635 430 A CB -0.754 18.203 19.000 -0.073 0.000 0.810 430 A HN 0.411 nan 8.150 nan 0.000 0.446 431 T N -0.895 113.546 114.554 -0.188 0.000 2.812 431 T HA -0.088 4.253 4.350 -0.014 0.000 0.264 431 T C 2.253 176.721 174.700 -0.387 0.000 1.042 431 T CA 1.467 63.406 62.100 -0.268 0.000 1.140 431 T CB -0.285 68.405 68.868 -0.297 0.000 0.870 431 T HN 0.441 nan 8.240 nan 0.000 0.445 432 S N 0.924 116.394 115.700 -0.384 0.000 2.359 432 S HA -0.128 4.334 4.470 -0.014 0.000 0.224 432 S C 2.439 176.963 174.600 -0.127 0.000 1.035 432 S CA 1.416 59.416 58.200 -0.333 0.000 1.018 432 S CB -0.522 62.514 63.200 -0.274 0.000 0.876 432 S HN 0.444 nan 8.310 nan 0.000 0.448 433 S N 0.963 116.599 115.700 -0.106 0.000 2.370 433 S HA -0.146 4.316 4.470 -0.014 0.000 0.226 433 S C 1.903 176.502 174.600 -0.002 0.000 1.033 433 S CA 1.541 59.711 58.200 -0.050 0.000 1.011 433 S CB -0.425 62.742 63.200 -0.055 0.000 0.852 433 S HN 0.427 nan 8.310 nan 0.000 0.457 434 R N 1.137 121.636 120.500 -0.000 0.000 2.080 434 R HA -0.044 4.287 4.340 -0.014 0.000 0.236 434 R C 1.726 178.153 176.300 0.212 0.000 1.137 434 R CA 1.596 57.737 56.100 0.068 0.000 0.943 434 R CB -1.196 29.125 30.300 0.035 0.000 0.846 434 R HN 0.310 nan 8.270 nan 0.000 0.431 435 F N 0.850 120.794 119.950 -0.010 0.000 2.087 435 F HA -0.176 4.341 4.527 -0.016 0.000 0.299 435 F C 2.504 178.311 175.800 0.012 0.000 1.100 435 F CA 1.881 59.900 58.000 0.031 0.000 1.226 435 F CB -0.906 38.128 39.000 0.057 0.000 0.983 435 F HN 0.138 nan 8.300 nan 0.000 0.479 436 R N 0.465 121.075 120.500 0.184 0.000 2.081 436 R HA -0.204 4.127 4.340 -0.014 0.000 0.235 436 R C 2.254 178.576 176.300 0.036 0.000 1.131 436 R CA 1.898 58.034 56.100 0.060 0.000 0.960 436 R CB -0.253 30.046 30.300 -0.001 0.000 0.856 436 R HN 0.443 nan 8.270 nan 0.000 0.436 437 M N -1.712 117.912 119.600 0.041 0.000 2.319 437 M HA 0.008 4.479 4.480 -0.014 0.000 0.265 437 M C 1.700 178.014 176.300 0.024 0.000 1.068 437 M CA 1.522 56.835 55.300 0.021 0.000 1.118 437 M CB -0.084 32.524 32.600 0.014 0.000 1.395 437 M HN 0.029 nan 8.290 nan 0.000 0.435 438 M N 0.683 120.307 119.600 0.040 0.000 2.492 438 M HA 0.049 4.521 4.480 -0.014 0.000 0.262 438 M C 0.210 176.517 176.300 0.011 0.000 1.090 438 M CA 0.323 55.636 55.300 0.022 0.000 1.110 438 M CB -0.462 32.148 32.600 0.017 0.000 1.407 438 M HN 0.552 nan 8.290 nan 0.000 0.470 439 N N 1.906 120.620 118.700 0.023 0.000 2.708 439 N HA -0.163 4.569 4.740 -0.014 0.000 0.255 439 N C -0.927 174.601 175.510 0.029 0.000 1.046 439 N CA 0.127 53.191 53.050 0.023 0.000 0.715 439 N CB -1.180 37.312 38.487 0.008 0.000 0.895 439 N HN 0.270 nan 8.380 nan 0.000 0.545 440 L N 0.895 122.138 121.223 0.034 0.000 2.499 440 L HA 0.200 4.531 4.340 -0.014 0.000 0.273 440 L C 0.514 177.469 176.870 0.141 0.000 1.195 440 L CA 0.602 55.435 54.840 -0.011 0.000 0.882 440 L CB 0.583 42.500 42.059 -0.237 0.000 1.133 440 L HN 0.231 nan 8.230 nan 0.000 0.483 441 Q N 3.258 123.078 119.800 0.034 0.000 2.205 441 Q HA 0.311 4.643 4.340 -0.014 0.000 0.249 441 Q C 0.977 176.925 176.000 -0.087 0.000 0.948 441 Q CA 0.270 56.113 55.803 0.066 0.000 0.895 441 Q CB 1.379 30.126 28.738 0.015 0.000 1.249 441 Q HN 0.891 nan 8.270 nan 0.000 0.458 442 G N 1.426 110.209 108.800 -0.029 0.000 2.446 442 G HA2 -0.304 3.647 3.960 -0.014 0.000 0.217 442 G HA3 -0.304 3.647 3.960 -0.014 0.000 0.217 442 G C 0.952 175.746 174.900 -0.176 0.000 1.168 442 G CA 0.920 45.873 45.100 -0.244 0.000 0.771 442 G HN 0.575 nan 8.290 nan 0.000 0.551 443 E N 0.578 120.734 120.200 -0.073 0.000 2.160 443 E HA -0.061 4.280 4.350 -0.014 0.000 0.195 443 E C 2.401 178.949 176.600 -0.087 0.000 0.991 443 E CA 1.223 57.590 56.400 -0.055 0.000 0.810 443 E CB -0.100 29.590 29.700 -0.017 0.000 0.742 443 E HN 0.633 nan 8.360 nan 0.000 0.466 444 E N -0.552 119.583 120.200 -0.110 0.000 2.112 444 E HA -0.109 4.233 4.350 -0.014 0.000 0.190 444 E C 1.710 178.208 176.600 -0.170 0.000 0.979 444 E CA 0.492 56.820 56.400 -0.120 0.000 0.814 444 E CB -0.150 29.481 29.700 -0.115 0.000 0.762 444 E HN 0.249 nan 8.360 nan 0.000 0.460 445 F N 2.030 121.720 119.950 -0.434 0.000 2.102 445 F HA -0.228 4.290 4.527 -0.015 0.000 0.298 445 F C 2.191 177.789 175.800 -0.335 0.000 1.105 445 F CA 1.572 59.258 58.000 -0.524 0.000 1.239 445 F CB -0.498 37.849 39.000 -1.089 0.000 0.991 445 F HN -0.099 nan 8.300 nan 0.000 0.474 446 V N -1.487 118.119 119.914 -0.514 0.000 2.490 446 V HA -0.261 3.850 4.120 -0.014 0.000 0.250 446 V C 2.376 178.320 176.094 -0.251 0.000 1.061 446 V CA 1.713 63.748 62.300 -0.442 0.000 1.064 446 V CB -2.016 29.711 31.823 -0.161 0.000 0.670 446 V HN 0.544 nan 8.190 nan 0.000 0.461 447 C N 0.177 119.368 119.300 -0.182 0.000 2.453 447 C HA 0.034 4.486 4.460 -0.014 0.000 0.277 447 C C 2.770 177.693 174.990 -0.113 0.000 1.262 447 C CA 1.111 60.066 59.018 -0.105 0.000 1.718 447 C CB -1.172 26.526 27.740 -0.069 0.000 2.031 447 C HN 0.593 nan 8.230 nan 0.000 0.480 448 L N 0.717 121.843 121.223 -0.161 0.000 2.046 448 L HA -0.190 4.142 4.340 -0.014 0.000 0.208 448 L C 2.679 179.479 176.870 -0.115 0.000 1.077 448 L CA 1.644 56.417 54.840 -0.111 0.000 0.747 448 L CB -0.712 41.297 42.059 -0.084 0.000 0.896 448 L HN 0.403 nan 8.230 nan 0.000 0.432 449 K N -0.243 119.997 120.400 -0.267 0.000 2.026 449 K HA -0.171 4.141 4.320 -0.014 0.000 0.208 449 K C 2.292 178.936 176.600 0.074 0.000 1.048 449 K CA 1.704 57.865 56.287 -0.209 0.000 0.929 449 K CB 0.025 32.188 32.500 -0.563 0.000 0.713 449 K HN 0.104 nan 8.250 nan 0.000 0.439 450 S N 0.919 116.686 115.700 0.112 0.000 2.356 450 S HA -0.118 4.343 4.470 -0.014 0.000 0.223 450 S C 1.853 176.483 174.600 0.050 0.000 1.032 450 S CA 1.342 59.620 58.200 0.129 0.000 1.005 450 S CB -0.235 62.986 63.200 0.035 0.000 0.867 450 S HN 0.268 nan 8.310 nan 0.000 0.449 451 I N 1.237 121.815 120.570 0.014 0.000 2.163 451 I HA -0.235 3.926 4.170 -0.014 0.000 0.243 451 I C 2.018 178.145 176.117 0.016 0.000 1.085 451 I CA 1.268 62.572 61.300 0.006 0.000 1.347 451 I CB -0.433 37.568 38.000 0.001 0.000 1.044 451 I HN 0.272 nan 8.210 nan 0.000 0.408 452 I N 0.059 120.648 120.570 0.032 0.000 2.163 452 I HA -0.330 3.831 4.170 -0.014 0.000 0.243 452 I C 2.542 178.693 176.117 0.057 0.000 1.085 452 I CA 1.256 62.579 61.300 0.038 0.000 1.347 452 I CB -0.371 37.653 38.000 0.041 0.000 1.044 452 I HN 0.250 nan 8.210 nan 0.000 0.408 453 L N 0.739 122.029 121.223 0.111 0.000 2.013 453 L HA -0.223 4.108 4.340 -0.014 0.000 0.212 453 L C 2.218 179.147 176.870 0.099 0.000 1.073 453 L CA 2.032 56.950 54.840 0.131 0.000 0.753 453 L CB -0.483 41.637 42.059 0.102 0.000 0.890 453 L HN 0.157 nan 8.230 nan 0.000 0.432 454 L N -1.021 120.234 121.223 0.054 0.000 2.209 454 L HA -0.042 4.289 4.340 -0.014 0.000 0.207 454 L C 2.161 178.969 176.870 -0.103 0.000 1.094 454 L CA 1.063 55.913 54.840 0.016 0.000 0.790 454 L CB -0.497 41.562 42.059 0.000 0.000 0.932 454 L HN 0.407 nan 8.230 nan 0.000 0.447 455 N N -0.483 118.159 118.700 -0.097 0.000 2.305 455 N HA -0.106 4.625 4.740 -0.014 0.000 0.179 455 N C 1.895 177.279 175.510 -0.210 0.000 1.019 455 N CA 1.101 54.046 53.050 -0.174 0.000 0.869 455 N CB 0.162 38.600 38.487 -0.082 0.000 1.000 455 N HN -0.052 nan 8.380 nan 0.000 0.431 456 S N -1.171 114.466 115.700 -0.106 0.000 2.383 456 S HA -0.042 4.419 4.470 -0.014 0.000 0.229 456 S C 1.565 176.096 174.600 -0.116 0.000 1.030 456 S CA 1.364 59.519 58.200 -0.076 0.000 1.002 456 S CB -0.555 62.631 63.200 -0.024 0.000 0.829 456 S HN 0.619 nan 8.310 nan 0.000 0.467 457 G N -0.277 108.423 108.800 -0.167 0.000 3.126 457 G HA2 0.167 4.119 3.960 -0.014 0.000 0.224 457 G HA3 0.167 4.119 3.960 -0.014 0.000 0.224 457 G C 1.038 175.717 174.900 -0.369 0.000 1.142 457 G CA -0.066 44.936 45.100 -0.164 0.000 0.759 457 G HN 0.356 nan 8.290 nan 0.000 0.550 458 V N 0.070 119.618 119.914 -0.611 0.000 2.515 458 V HA -0.082 4.029 4.120 -0.014 0.000 0.250 458 V C 2.026 177.666 176.094 -0.758 0.000 1.058 458 V CA 1.386 63.092 62.300 -0.990 0.000 1.064 458 V CB -0.385 30.927 31.823 -0.853 0.000 0.675 458 V HN 0.475 nan 8.190 nan 0.000 0.461 459 Y N 0.581 120.750 120.300 -0.217 0.000 2.517 459 Y HA 0.074 4.616 4.550 -0.014 0.000 0.281 459 Y C 2.491 178.363 175.900 -0.047 0.000 1.125 459 Y CA 0.879 58.932 58.100 -0.077 0.000 1.283 459 Y CB -1.072 37.384 38.460 -0.007 0.000 1.042 459 Y HN 0.449 nan 8.280 nan 0.000 0.547 460 T N -2.511 112.079 114.554 0.060 0.000 3.129 460 T HA 0.075 4.417 4.350 -0.014 0.000 0.251 460 T C 0.524 175.212 174.700 -0.020 0.000 1.117 460 T CA -0.103 62.063 62.100 0.110 0.000 1.034 460 T CB -0.661 68.367 68.868 0.266 0.000 0.968 460 T HN -0.204 nan 8.240 nan 0.000 0.526 471 E N 3.246 123.454 120.200 0.014 0.000 2.051 471 E HA -0.128 4.213 4.350 -0.014 0.000 0.192 471 E C 1.788 178.468 176.600 0.134 0.000 0.991 471 E CA 1.259 57.659 56.400 -0.000 0.000 0.799 471 E CB -0.434 29.164 29.700 -0.171 0.000 0.748 471 E HN 0.333 nan 8.360 nan 0.000 0.449 472 K N 0.503 121.016 120.400 0.188 0.000 2.097 472 K HA -0.113 4.198 4.320 -0.014 0.000 0.205 472 K C 2.055 178.758 176.600 0.172 0.000 1.050 472 K CA 1.326 57.740 56.287 0.212 0.000 0.938 472 K CB -0.112 32.558 32.500 0.283 0.000 0.718 472 K HN 0.220 nan 8.250 nan 0.000 0.442 473 D N 0.275 120.791 120.400 0.193 0.000 2.183 473 D HA -0.171 4.460 4.640 -0.014 0.000 0.203 473 D C 1.807 178.200 176.300 0.156 0.000 0.969 473 D CA 0.861 54.977 54.000 0.194 0.000 0.842 473 D CB 0.142 41.028 40.800 0.143 0.000 0.957 473 D HN 0.312 nan 8.370 nan 0.000 0.484 474 H N 0.871 119.971 119.070 0.050 0.000 2.357 474 H HA -0.062 4.486 4.556 -0.013 0.000 0.301 474 H C 2.443 177.779 175.328 0.013 0.000 1.082 474 H CA 0.884 56.946 56.048 0.024 0.000 1.342 474 H CB 0.015 29.777 29.762 -0.001 0.000 1.389 474 H HN 0.180 nan 8.280 nan 0.000 0.511 475 I N 0.246 120.815 120.570 -0.002 0.000 2.226 475 I HA -0.290 3.872 4.170 -0.014 0.000 0.245 475 I C 2.199 178.220 176.117 -0.160 0.000 1.100 475 I CA 1.460 62.694 61.300 -0.110 0.000 1.374 475 I CB -0.541 37.383 38.000 -0.127 0.000 1.057 475 I HN 0.373 nan 8.210 nan 0.000 0.413 476 H N 0.068 119.133 119.070 -0.009 0.000 2.423 476 H HA -0.056 4.494 4.556 -0.011 0.000 0.297 476 H C 2.398 177.704 175.328 -0.036 0.000 1.075 476 H CA 0.892 56.935 56.048 -0.008 0.000 1.342 476 H CB 0.100 29.883 29.762 0.036 0.000 1.395 476 H HN 0.194 nan 8.280 nan 0.000 0.530 477 R N -0.040 120.477 120.500 0.029 0.000 2.075 477 R HA -0.086 4.246 4.340 -0.014 0.000 0.232 477 R C 2.202 178.446 176.300 -0.092 0.000 1.126 477 R CA 1.263 57.341 56.100 -0.038 0.000 0.963 477 R CB -0.159 30.098 30.300 -0.072 0.000 0.858 477 R HN 0.159 nan 8.270 nan 0.000 0.435 478 V N 1.499 121.305 119.914 -0.180 0.000 2.358 478 V HA -0.201 3.910 4.120 -0.014 0.000 0.246 478 V C 2.313 178.364 176.094 -0.072 0.000 1.047 478 V CA 1.486 63.691 62.300 -0.159 0.000 1.035 478 V CB -0.426 31.267 31.823 -0.216 0.000 0.658 478 V HN 0.255 nan 8.190 nan 0.000 0.452 479 L N -0.080 121.116 121.223 -0.045 0.000 2.042 479 L HA -0.222 4.110 4.340 -0.014 0.000 0.210 479 L C 2.412 179.290 176.870 0.013 0.000 1.076 479 L CA 1.706 56.545 54.840 -0.002 0.000 0.749 479 L CB -0.726 41.355 42.059 0.038 0.000 0.893 479 L HN 0.333 nan 8.230 nan 0.000 0.432 480 D N -0.051 120.361 120.400 0.020 0.000 2.123 480 D HA -0.178 4.453 4.640 -0.014 0.000 0.196 480 D C 2.206 178.507 176.300 0.002 0.000 0.992 480 D CA 1.056 55.066 54.000 0.016 0.000 0.833 480 D CB -0.113 40.696 40.800 0.016 0.000 0.954 480 D HN 0.199 nan 8.370 nan 0.000 0.455 481 K N 0.271 120.662 120.400 -0.015 0.000 2.103 481 K HA -0.107 4.204 4.320 -0.014 0.000 0.207 481 K C 2.303 178.895 176.600 -0.014 0.000 1.048 481 K CA 0.690 56.964 56.287 -0.021 0.000 0.930 481 K CB -0.228 32.250 32.500 -0.037 0.000 0.716 481 K HN 0.288 nan 8.250 nan 0.000 0.444 482 I N 0.774 121.336 120.570 -0.013 0.000 2.353 482 I HA -0.204 3.957 4.170 -0.014 0.000 0.248 482 I C 2.152 178.272 176.117 0.005 0.000 1.119 482 I CA 1.038 62.333 61.300 -0.009 0.000 1.417 482 I CB -0.559 37.432 38.000 -0.015 0.000 1.078 482 I HN 0.118 nan 8.210 nan 0.000 0.421 483 T N 0.287 114.848 114.554 0.012 0.000 2.684 483 T HA -0.194 4.147 4.350 -0.014 0.000 0.267 483 T C 1.500 176.220 174.700 0.034 0.000 1.036 483 T CA 1.679 63.793 62.100 0.024 0.000 1.148 483 T CB -0.385 68.499 68.868 0.027 0.000 0.863 483 T HN 0.296 nan 8.240 nan 0.000 0.436 484 D N 0.990 121.407 120.400 0.028 0.000 2.158 484 D HA -0.083 4.549 4.640 -0.014 0.000 0.197 484 D C 2.326 178.660 176.300 0.057 0.000 0.995 484 D CA 1.323 55.345 54.000 0.036 0.000 0.846 484 D CB -0.665 40.142 40.800 0.012 0.000 0.941 484 D HN 0.363 nan 8.370 nan 0.000 0.456 485 T N 0.922 115.500 114.554 0.040 0.000 2.777 485 T HA -0.043 4.299 4.350 -0.014 0.000 0.266 485 T C 2.257 177.013 174.700 0.093 0.000 1.040 485 T CA 0.407 62.547 62.100 0.067 0.000 1.141 485 T CB -0.264 68.619 68.868 0.025 0.000 0.868 485 T HN 0.111 nan 8.240 nan 0.000 0.444 486 L N 0.517 121.768 121.223 0.047 0.000 2.012 486 L HA -0.098 4.233 4.340 -0.014 0.000 0.210 486 L C 2.525 179.415 176.870 0.034 0.000 1.073 486 L CA 1.008 55.864 54.840 0.027 0.000 0.748 486 L CB -0.511 41.555 42.059 0.011 0.000 0.891 486 L HN 0.235 nan 8.230 nan 0.000 0.431 487 I N -0.517 120.085 120.570 0.054 0.000 2.179 487 I HA -0.342 3.820 4.170 -0.014 0.000 0.242 487 I C 2.538 178.686 176.117 0.051 0.000 1.088 487 I CA 1.781 63.111 61.300 0.051 0.000 1.357 487 I CB -1.349 36.694 38.000 0.073 0.000 1.051 487 I HN 0.404 nan 8.210 nan 0.000 0.409 488 H N 1.430 120.498 119.070 -0.003 0.000 2.357 488 H HA -0.198 4.348 4.556 -0.016 0.000 0.296 488 H C 2.188 177.509 175.328 -0.011 0.000 1.108 488 H CA 1.988 58.032 56.048 -0.007 0.000 1.273 488 H CB -0.352 29.407 29.762 -0.005 0.000 1.367 488 H HN 0.256 nan 8.280 nan 0.000 0.498 489 L N -0.686 120.461 121.223 -0.127 0.000 2.083 489 L HA -0.179 4.152 4.340 -0.014 0.000 0.209 489 L C 2.665 179.447 176.870 -0.147 0.000 1.083 489 L CA 1.585 56.322 54.840 -0.172 0.000 0.752 489 L CB -0.335 41.693 42.059 -0.052 0.000 0.899 489 L HN 0.399 nan 8.230 nan 0.000 0.433 490 M N -0.952 118.592 119.600 -0.094 0.000 2.200 490 M HA -0.080 4.391 4.480 -0.014 0.000 0.265 490 M C 2.502 178.748 176.300 -0.091 0.000 1.066 490 M CA 1.494 56.748 55.300 -0.076 0.000 1.127 490 M CB -0.448 32.122 32.600 -0.050 0.000 1.379 490 M HN 0.268 nan 8.290 nan 0.000 0.420 491 A N 0.637 123.396 122.820 -0.102 0.000 1.930 491 A HA -0.173 4.138 4.320 -0.014 0.000 0.217 491 A C 2.194 179.707 177.584 -0.119 0.000 1.175 491 A CA 1.721 53.701 52.037 -0.094 0.000 0.627 491 A CB -0.604 18.359 19.000 -0.062 0.000 0.815 491 A HN 0.439 nan 8.150 nan 0.000 0.443 492 K N -0.228 120.051 120.400 -0.202 0.000 2.148 492 K HA -0.019 4.292 4.320 -0.014 0.000 0.204 492 K C 1.793 178.324 176.600 -0.115 0.000 1.050 492 K CA 1.052 57.225 56.287 -0.190 0.000 0.942 492 K CB -0.246 32.066 32.500 -0.314 0.000 0.724 492 K HN 0.369 nan 8.250 nan 0.000 0.446 493 A N 0.038 122.796 122.820 -0.103 0.000 2.235 493 A HA 0.153 4.464 4.320 -0.014 0.000 0.208 493 A C 1.308 178.860 177.584 -0.053 0.000 1.172 493 A CA 0.984 52.980 52.037 -0.067 0.000 0.786 493 A CB -0.347 18.618 19.000 -0.058 0.000 0.804 493 A HN 0.566 nan 8.150 nan 0.000 0.479 494 G N -2.048 106.717 108.800 -0.058 0.000 2.176 494 G HA2 -0.162 3.789 3.960 -0.014 0.000 0.232 494 G HA3 -0.162 3.789 3.960 -0.014 0.000 0.232 494 G C -0.067 174.806 174.900 -0.045 0.000 0.986 494 G CA 0.045 45.117 45.100 -0.046 0.000 0.643 494 G HN 0.331 nan 8.290 nan 0.000 0.522 495 L N 2.543 123.735 121.223 -0.053 0.000 2.490 495 L HA 0.452 4.784 4.340 -0.014 0.000 0.274 495 L C 1.810 178.641 176.870 -0.064 0.000 1.201 495 L CA 0.964 55.771 54.840 -0.054 0.000 0.869 495 L CB 0.471 42.495 42.059 -0.058 0.000 1.123 495 L HN 0.481 nan 8.230 nan 0.000 0.484 496 T N 0.061 114.578 114.554 -0.061 0.000 2.734 496 T HA 0.093 4.434 4.350 -0.014 0.000 0.314 496 T C 1.384 176.013 174.700 -0.118 0.000 1.057 496 T CA -0.612 61.445 62.100 -0.071 0.000 1.047 496 T CB 0.443 69.279 68.868 -0.053 0.000 0.991 496 T HN 0.332 nan 8.240 nan 0.000 0.540 497 L N 0.842 121.980 121.223 -0.141 0.000 1.989 497 L HA -0.087 4.244 4.340 -0.014 0.000 0.211 497 L C 3.111 179.762 176.870 -0.364 0.000 1.071 497 L CA 1.957 56.633 54.840 -0.274 0.000 0.749 497 L CB -1.400 40.545 42.059 -0.191 0.000 0.890 497 L HN 0.922 nan 8.230 nan 0.000 0.431 498 Q N -0.998 118.706 119.800 -0.159 0.000 2.096 498 Q HA -0.272 4.059 4.340 -0.014 0.000 0.204 498 Q C 2.185 178.154 176.000 -0.053 0.000 0.982 498 Q CA 1.881 57.647 55.803 -0.062 0.000 0.850 498 Q CB -0.018 28.715 28.738 -0.009 0.000 0.901 498 Q HN 0.597 nan 8.270 nan 0.000 0.422 499 Q N -0.435 119.323 119.800 -0.069 0.000 2.172 499 Q HA -0.172 4.160 4.340 -0.014 0.000 0.200 499 Q C 2.100 178.069 176.000 -0.052 0.000 0.964 499 Q CA 1.208 56.985 55.803 -0.044 0.000 0.855 499 Q CB 0.105 28.818 28.738 -0.042 0.000 0.918 499 Q HN 0.482 nan 8.270 nan 0.000 0.444 500 Q N -0.498 119.233 119.800 -0.115 0.000 2.050 500 Q HA -0.187 4.144 4.340 -0.014 0.000 0.202 500 Q C 1.937 177.928 176.000 -0.014 0.000 0.980 500 Q CA 1.198 56.938 55.803 -0.104 0.000 0.840 500 Q CB -0.057 28.567 28.738 -0.191 0.000 0.898 500 Q HN 0.494 nan 8.270 nan 0.000 0.424 501 H N 0.647 119.717 119.070 0.001 0.000 2.353 501 H HA -0.091 4.463 4.556 -0.003 0.000 0.300 501 H C 2.024 177.355 175.328 0.005 0.000 1.090 501 H CA 1.312 57.362 56.048 0.004 0.000 1.327 501 H CB -0.134 29.631 29.762 0.004 0.000 1.383 501 H HN 0.353 nan 8.280 nan 0.000 0.508 502 Q N 0.177 120.049 119.800 0.120 0.000 2.050 502 Q HA -0.125 4.206 4.340 -0.014 0.000 0.202 502 Q C 2.513 178.542 176.000 0.048 0.000 0.980 502 Q CA 1.144 56.989 55.803 0.069 0.000 0.840 502 Q CB 0.026 28.790 28.738 0.043 0.000 0.898 502 Q HN 0.308 nan 8.270 nan 0.000 0.424 503 R N 0.443 120.963 120.500 0.033 0.000 2.075 503 R HA -0.164 4.167 4.340 -0.014 0.000 0.232 503 R C 2.265 178.580 176.300 0.026 0.000 1.126 503 R CA 0.912 57.024 56.100 0.019 0.000 0.963 503 R CB -0.268 30.032 30.300 0.000 0.000 0.858 503 R HN 0.200 nan 8.270 nan 0.000 0.435 504 L N 0.839 122.088 121.223 0.043 0.000 1.990 504 L HA -0.165 4.166 4.340 -0.014 0.000 0.213 504 L C 2.249 179.146 176.870 0.044 0.000 1.072 504 L CA 2.335 57.204 54.840 0.047 0.000 0.755 504 L CB -0.888 41.218 42.059 0.078 0.000 0.889 504 L HN 0.270 nan 8.230 nan 0.000 0.432 505 A N -1.101 121.750 122.820 0.052 0.000 1.865 505 A HA -0.310 4.001 4.320 -0.014 0.000 0.217 505 A C 2.184 179.797 177.584 0.049 0.000 1.191 505 A CA 2.092 54.157 52.037 0.046 0.000 0.623 505 A CB -0.755 18.272 19.000 0.045 0.000 0.826 505 A HN 0.678 nan 8.150 nan 0.000 0.444 506 Q N -0.453 119.375 119.800 0.046 0.000 2.096 506 Q HA -0.127 4.204 4.340 -0.014 0.000 0.204 506 Q C 2.125 178.159 176.000 0.057 0.000 0.982 506 Q CA 1.636 57.468 55.803 0.050 0.000 0.850 506 Q CB -0.367 28.393 28.738 0.037 0.000 0.901 506 Q HN 0.690 nan 8.270 nan 0.000 0.422 507 L N 0.075 121.320 121.223 0.038 0.000 2.027 507 L HA -0.189 4.142 4.340 -0.014 0.000 0.206 507 L C 2.251 179.156 176.870 0.060 0.000 1.074 507 L CA 0.959 55.817 54.840 0.029 0.000 0.745 507 L CB -0.381 41.672 42.059 -0.011 0.000 0.898 507 L HN 0.283 nan 8.230 nan 0.000 0.433 508 L N -0.596 120.660 121.223 0.055 0.000 2.141 508 L HA -0.188 4.144 4.340 -0.014 0.000 0.209 508 L C 2.400 179.321 176.870 0.084 0.000 1.094 508 L CA 0.845 55.723 54.840 0.062 0.000 0.763 508 L CB -0.359 41.728 42.059 0.048 0.000 0.908 508 L HN 0.299 nan 8.230 nan 0.000 0.437 509 L N -0.397 120.882 121.223 0.095 0.000 2.275 509 L HA -0.169 4.163 4.340 -0.014 0.000 0.215 509 L C 2.355 179.357 176.870 0.219 0.000 1.119 509 L CA 0.893 55.806 54.840 0.123 0.000 0.790 509 L CB -0.262 41.869 42.059 0.119 0.000 0.919 509 L HN 0.252 nan 8.230 nan 0.000 0.443 510 I N -0.360 120.339 120.570 0.214 0.000 2.394 510 I HA -0.279 3.882 4.170 -0.014 0.000 0.251 510 I C 2.233 178.495 176.117 0.241 0.000 1.136 510 I CA 1.058 62.520 61.300 0.270 0.000 1.425 510 I CB -0.167 37.991 38.000 0.263 0.000 1.079 510 I HN 0.235 nan 8.210 nan 0.000 0.425 511 L N -0.105 121.218 121.223 0.165 0.000 2.265 511 L HA -0.205 4.127 4.340 -0.014 0.000 0.215 511 L C 2.668 179.593 176.870 0.091 0.000 1.117 511 L CA 1.123 56.034 54.840 0.118 0.000 0.782 511 L CB -0.691 41.417 42.059 0.082 0.000 0.914 511 L HN 0.294 nan 8.230 nan 0.000 0.441 512 S N -0.500 115.245 115.700 0.076 0.000 2.368 512 S HA -0.197 4.265 4.470 -0.014 0.000 0.224 512 S C 1.852 176.429 174.600 -0.038 0.000 1.029 512 S CA 1.212 59.404 58.200 -0.014 0.000 0.988 512 S CB -0.164 62.976 63.200 -0.100 0.000 0.838 512 S HN 0.526 nan 8.310 nan 0.000 0.462 513 H N 0.560 119.659 119.070 0.048 0.000 2.395 513 H HA 0.198 4.745 4.556 -0.015 0.000 0.299 513 H C 1.997 177.367 175.328 0.070 0.000 1.070 513 H CA 1.683 57.762 56.048 0.051 0.000 1.356 513 H CB -0.146 29.631 29.762 0.025 0.000 1.401 513 H HN 0.356 nan 8.280 nan 0.000 0.524 514 I N 0.185 120.857 120.570 0.170 0.000 2.315 514 I HA -0.238 3.923 4.170 -0.014 0.000 0.248 514 I C 2.536 178.679 176.117 0.043 0.000 1.117 514 I CA 0.986 62.336 61.300 0.084 0.000 1.404 514 I CB -0.068 37.980 38.000 0.080 0.000 1.071 514 I HN 0.122 nan 8.210 nan 0.000 0.419 515 R N 0.557 121.088 120.500 0.052 0.000 2.073 515 R HA -0.259 4.073 4.340 -0.014 0.000 0.234 515 R C 2.377 178.694 176.300 0.027 0.000 1.134 515 R CA 1.891 58.006 56.100 0.025 0.000 0.952 515 R CB -0.704 29.617 30.300 0.034 0.000 0.850 515 R HN 0.362 nan 8.270 nan 0.000 0.433 516 H N -0.413 118.639 119.070 -0.029 0.000 2.352 516 H HA -0.076 4.472 4.556 -0.014 0.000 0.299 516 H C 1.817 177.129 175.328 -0.028 0.000 1.097 516 H CA 2.642 58.672 56.048 -0.029 0.000 1.311 516 H CB -0.051 29.693 29.762 -0.030 0.000 1.377 516 H HN 0.211 nan 8.280 nan 0.000 0.504 517 M N -1.262 118.355 119.600 0.028 0.000 2.132 517 M HA -0.155 4.316 4.480 -0.014 0.000 0.263 517 M C 2.649 178.878 176.300 -0.118 0.000 1.065 517 M CA 1.498 56.772 55.300 -0.044 0.000 1.122 517 M CB -0.186 32.413 32.600 -0.002 0.000 1.365 517 M HN 0.275 nan 8.290 nan 0.000 0.411 518 S N 0.839 116.460 115.700 -0.132 0.000 2.348 518 S HA -0.160 4.302 4.470 -0.014 0.000 0.221 518 S C 1.699 176.157 174.600 -0.236 0.000 1.033 518 S CA 1.572 59.642 58.200 -0.217 0.000 1.010 518 S CB -0.322 62.736 63.200 -0.236 0.000 0.891 518 S HN 0.437 nan 8.310 nan 0.000 0.442 519 N N 1.116 119.700 118.700 -0.194 0.000 2.104 519 N HA -0.098 4.633 4.740 -0.014 0.000 0.190 519 N C 1.725 177.127 175.510 -0.180 0.000 1.024 519 N CA 1.257 54.199 53.050 -0.180 0.000 0.853 519 N CB -0.435 37.965 38.487 -0.145 0.000 1.008 519 N HN 0.356 nan 8.380 nan 0.000 0.424 520 K N 0.274 120.540 120.400 -0.223 0.000 2.057 520 K HA 0.023 4.335 4.320 -0.014 0.000 0.206 520 K C 1.980 178.540 176.600 -0.067 0.000 1.050 520 K CA 1.105 57.293 56.287 -0.165 0.000 0.935 520 K CB -0.711 31.667 32.500 -0.204 0.000 0.715 520 K HN 0.234 nan 8.250 nan 0.000 0.439 521 G N -0.010 108.741 108.800 -0.082 0.000 2.421 521 G HA2 -0.233 3.719 3.960 -0.014 0.000 0.217 521 G HA3 -0.233 3.719 3.960 -0.014 0.000 0.217 521 G C 1.479 176.381 174.900 0.004 0.000 1.143 521 G CA 0.770 45.857 45.100 -0.021 0.000 0.784 521 G HN 0.169 nan 8.290 nan 0.000 0.541 522 M N 1.427 120.968 119.600 -0.099 0.000 2.080 522 M HA -0.063 4.409 4.480 -0.014 0.000 0.260 522 M C 2.540 178.864 176.300 0.039 0.000 1.068 522 M CA 2.108 57.358 55.300 -0.083 0.000 1.109 522 M CB -0.481 31.971 32.600 -0.246 0.000 1.342 522 M HN 0.538 nan 8.290 nan 0.000 0.405 523 E N -1.691 118.521 120.200 0.020 0.000 2.118 523 E HA -0.324 4.017 4.350 -0.014 0.000 0.195 523 E C 2.147 178.838 176.600 0.152 0.000 0.992 523 E CA 1.701 58.151 56.400 0.083 0.000 0.804 523 E CB -0.965 28.755 29.700 0.034 0.000 0.741 523 E HN 0.735 nan 8.360 nan 0.000 0.458 524 H N 0.640 119.734 119.070 0.041 0.000 2.326 524 H HA -0.102 4.446 4.556 -0.014 0.000 0.301 524 H C 2.313 177.676 175.328 0.058 0.000 1.081 524 H CA 1.514 57.585 56.048 0.039 0.000 1.334 524 H CB 0.069 29.841 29.762 0.015 0.000 1.385 524 H HN 0.300 nan 8.280 nan 0.000 0.504 525 L N 0.768 122.081 121.223 0.149 0.000 2.042 525 L HA -0.221 4.110 4.340 -0.014 0.000 0.210 525 L C 2.352 179.273 176.870 0.085 0.000 1.076 525 L CA 1.717 56.625 54.840 0.112 0.000 0.749 525 L CB -1.253 40.920 42.059 0.189 0.000 0.893 525 L HN 0.247 nan 8.230 nan 0.000 0.432 526 Y N -0.521 119.784 120.300 0.009 0.000 2.114 526 Y HA -0.273 4.269 4.550 -0.014 0.000 0.284 526 Y C 3.018 178.896 175.900 -0.036 0.000 1.143 526 Y CA 2.018 60.121 58.100 0.004 0.000 1.135 526 Y CB -0.696 37.776 38.460 0.019 0.000 0.980 526 Y HN 0.369 nan 8.280 nan 0.000 0.499 527 S N -0.377 115.312 115.700 -0.020 0.000 2.359 527 S HA -0.218 4.243 4.470 -0.014 0.000 0.224 527 S C 2.004 176.479 174.600 -0.209 0.000 1.035 527 S CA 1.846 59.969 58.200 -0.128 0.000 1.018 527 S CB -0.348 62.794 63.200 -0.097 0.000 0.876 527 S HN 0.469 nan 8.310 nan 0.000 0.448 528 M N 1.462 120.914 119.600 -0.246 0.000 2.279 528 M HA -0.002 4.469 4.480 -0.014 0.000 0.264 528 M C 2.148 178.354 176.300 -0.156 0.000 1.062 528 M CA 1.351 56.524 55.300 -0.212 0.000 1.099 528 M CB -1.256 31.212 32.600 -0.219 0.000 1.394 528 M HN 0.446 nan 8.290 nan 0.000 0.426 529 K N -0.029 120.266 120.400 -0.175 0.000 2.031 529 K HA -0.098 4.213 4.320 -0.014 0.000 0.205 529 K C 2.110 178.580 176.600 -0.216 0.000 1.049 529 K CA 1.390 57.572 56.287 -0.173 0.000 0.939 529 K CB -0.005 32.389 32.500 -0.176 0.000 0.717 529 K HN 0.319 nan 8.250 nan 0.000 0.438 530 C N 1.878 120.981 119.300 -0.329 0.000 2.413 530 C HA -0.059 4.392 4.460 -0.014 0.000 0.277 530 C C 2.385 177.280 174.990 -0.158 0.000 1.228 530 C CA 0.923 59.774 59.018 -0.277 0.000 1.731 530 C CB -0.647 26.894 27.740 -0.333 0.000 2.042 530 C HN 0.497 nan 8.230 nan 0.000 0.468 531 K N 0.447 120.762 120.400 -0.142 0.000 2.442 531 K HA -0.085 4.226 4.320 -0.014 0.000 0.198 531 K C 0.627 177.178 176.600 -0.083 0.000 1.042 531 K CA 0.576 56.805 56.287 -0.097 0.000 0.958 531 K CB -0.532 31.913 32.500 -0.093 0.000 0.766 531 K HN 0.643 nan 8.250 nan 0.000 0.474 532 N N 0.645 119.289 118.700 -0.093 0.000 2.776 532 N HA -0.168 4.563 4.740 -0.014 0.000 0.249 532 N C 0.767 176.243 175.510 -0.057 0.000 1.111 532 N CA 0.334 53.342 53.050 -0.071 0.000 0.711 532 N CB -0.900 37.554 38.487 -0.056 0.000 1.065 532 N HN 0.146 nan 8.380 nan 0.000 0.556 533 V N -2.894 116.980 119.914 -0.065 0.000 2.913 533 V HA 0.173 4.284 4.120 -0.014 0.000 0.260 533 V C 0.883 176.954 176.094 -0.039 0.000 1.098 533 V CA 1.294 63.563 62.300 -0.052 0.000 1.121 533 V CB 0.253 32.037 31.823 -0.064 0.000 0.714 533 V HN 0.134 nan 8.190 nan 0.000 0.487 534 V N 0.664 120.554 119.914 -0.040 0.000 3.036 534 V HA 0.425 4.537 4.120 -0.014 0.000 0.288 534 V C -2.779 173.301 176.094 -0.023 0.000 1.407 534 V CA -1.090 61.195 62.300 -0.025 0.000 0.983 534 V CB 2.735 34.545 31.823 -0.020 0.000 1.128 534 V HN 0.344 nan 8.190 nan 0.000 0.439 535 P HA 0.421 nan 4.420 nan 0.000 0.281 535 P C -1.241 176.056 177.300 -0.005 0.000 1.252 535 P CA -0.154 62.939 63.100 -0.011 0.000 0.778 535 P CB 0.886 32.582 31.700 -0.006 0.000 0.895 536 L N 2.157 123.376 121.223 -0.006 0.000 2.317 536 L HA 0.310 4.641 4.340 -0.014 0.000 0.281 536 L C 1.262 178.128 176.870 -0.006 0.000 1.024 536 L CA -0.852 53.987 54.840 -0.001 0.000 0.810 536 L CB 1.577 43.638 42.059 0.004 0.000 1.240 536 L HN 0.468 nan 8.230 nan 0.000 0.427 537 S N 0.286 115.981 115.700 -0.008 0.000 2.569 537 S HA -0.037 4.425 4.470 -0.014 0.000 0.274 537 S C 0.690 175.276 174.600 -0.024 0.000 1.353 537 S CA -0.444 57.747 58.200 -0.014 0.000 1.023 537 S CB 0.718 63.907 63.200 -0.018 0.000 0.876 537 S HN 0.633 nan 8.310 nan 0.000 0.540 538 D N 0.475 120.862 120.400 -0.022 0.000 2.123 538 D HA -0.106 4.526 4.640 -0.014 0.000 0.196 538 D C 1.797 178.071 176.300 -0.042 0.000 0.992 538 D CA 1.144 55.130 54.000 -0.023 0.000 0.833 538 D CB -0.346 40.445 40.800 -0.015 0.000 0.954 538 D HN 0.500 nan 8.370 nan 0.000 0.455 539 L N 0.771 121.959 121.223 -0.058 0.000 2.017 539 L HA -0.145 4.187 4.340 -0.014 0.000 0.208 539 L C 2.108 178.881 176.870 -0.162 0.000 1.073 539 L CA 1.351 56.133 54.840 -0.096 0.000 0.745 539 L CB -0.704 41.298 42.059 -0.094 0.000 0.894 539 L HN -0.018 nan 8.230 nan 0.000 0.432 540 L N -0.850 120.281 121.223 -0.153 0.000 2.056 540 L HA -0.141 4.191 4.340 -0.014 0.000 0.207 540 L C 2.378 179.171 176.870 -0.129 0.000 1.078 540 L CA 1.684 56.397 54.840 -0.212 0.000 0.749 540 L CB -0.772 41.219 42.059 -0.112 0.000 0.901 540 L HN 0.294 nan 8.230 nan 0.000 0.433 541 L N -0.621 120.573 121.223 -0.049 0.000 2.079 541 L HA -0.264 4.068 4.340 -0.014 0.000 0.210 541 L C 2.543 179.420 176.870 0.012 0.000 1.081 541 L CA 1.815 56.658 54.840 0.006 0.000 0.752 541 L CB -0.526 41.539 42.059 0.009 0.000 0.896 541 L HN 0.444 nan 8.230 nan 0.000 0.433 542 E N -0.114 120.067 120.200 -0.031 0.000 2.106 542 E HA -0.221 4.121 4.350 -0.014 0.000 0.192 542 E C 2.305 178.890 176.600 -0.026 0.000 0.984 542 E CA 0.966 57.355 56.400 -0.019 0.000 0.806 542 E CB 0.155 29.833 29.700 -0.036 0.000 0.750 542 E HN 0.322 nan 8.360 nan 0.000 0.458 543 M N 0.384 119.890 119.600 -0.157 0.000 2.254 543 M HA -0.074 4.397 4.480 -0.014 0.000 0.265 543 M C 2.335 178.746 176.300 0.185 0.000 1.066 543 M CA 0.750 55.905 55.300 -0.241 0.000 1.123 543 M CB -0.940 30.979 32.600 -1.135 0.000 1.388 543 M HN 0.233 nan 8.290 nan 0.000 0.425 544 L N 1.013 122.339 121.223 0.172 0.000 2.056 544 L HA -0.117 4.215 4.340 -0.014 0.000 0.207 544 L C 1.573 178.619 176.870 0.293 0.000 1.078 544 L CA 2.012 57.056 54.840 0.339 0.000 0.749 544 L CB -0.952 41.267 42.059 0.267 0.000 0.901 544 L HN 0.151 nan 8.230 nan 0.000 0.433 545 D N -0.292 120.225 120.400 0.195 0.000 2.182 545 D HA -0.147 4.484 4.640 -0.014 0.000 0.201 545 D C 2.188 178.575 176.300 0.144 0.000 0.986 545 D CA 1.279 55.372 54.000 0.156 0.000 0.847 545 D CB -0.071 40.792 40.800 0.104 0.000 0.942 545 D HN 0.502 nan 8.370 nan 0.000 0.467 546 A N -0.359 122.561 122.820 0.166 0.000 2.015 546 A HA -0.174 4.137 4.320 -0.014 0.000 0.219 546 A C 1.623 179.222 177.584 0.025 0.000 1.163 546 A CA 1.080 53.171 52.037 0.091 0.000 0.646 546 A CB -0.583 18.462 19.000 0.075 0.000 0.806 546 A HN 0.404 nan 8.150 nan 0.000 0.448 547 H N -1.454 117.681 119.070 0.109 0.000 2.547 547 H HA 0.186 4.733 4.556 -0.015 0.000 0.266 547 H C 0.497 175.830 175.328 0.008 0.000 0.988 547 H CA 0.453 56.539 56.048 0.063 0.000 1.147 547 H CB 0.288 30.092 29.762 0.071 0.000 1.365 547 H HN 0.288 nan 8.280 nan 0.000 0.589 548 R N 0.000 120.553 120.500 0.089 0.000 2.786 548 R HA 0.000 4.331 4.340 -0.014 0.000 0.208 548 R CA 0.000 56.105 56.100 0.008 0.000 0.921 548 R CB 0.000 30.233 30.300 -0.111 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535