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 2b1v_1_B 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 NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV PLSDLLLEML DAHXL 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 0.000 174.621 174.600 0.036 0.000 1.055 305 S CA 0.000 58.218 58.200 0.030 0.000 1.107 305 S CB 0.000 63.242 63.200 0.070 0.000 0.593 306 L N 2.426 123.663 121.223 0.023 0.000 2.079 306 L HA 0.132 4.489 4.340 0.028 0.000 0.210 306 L C 2.686 179.566 176.870 0.016 0.000 1.081 306 L CA 2.824 57.673 54.840 0.014 0.000 0.752 306 L CB -1.147 40.916 42.059 0.008 0.000 0.896 306 L HN 1.071 nan 8.230 nan 0.000 0.433 307 A N -1.008 121.830 122.820 0.029 0.000 2.032 307 A HA -0.190 4.147 4.320 0.028 0.000 0.221 307 A C 2.039 179.625 177.584 0.002 0.000 1.165 307 A CA 1.909 53.956 52.037 0.015 0.000 0.645 307 A CB -0.712 18.305 19.000 0.029 0.000 0.807 307 A HN 0.439 nan 8.150 nan 0.000 0.453 308 L N -0.062 121.171 121.223 0.017 0.000 2.341 308 L HA 0.011 4.368 4.340 0.028 0.000 0.214 308 L C 2.472 179.341 176.870 -0.002 0.000 1.115 308 L CA 1.990 56.834 54.840 0.006 0.000 0.820 308 L CB -0.428 41.647 42.059 0.026 0.000 0.944 308 L HN 0.543 nan 8.230 nan 0.000 0.452 309 S N -2.024 113.676 115.700 -0.000 0.000 2.556 309 S HA 0.185 4.672 4.470 0.028 0.000 0.216 309 S C 0.753 175.344 174.600 -0.015 0.000 0.970 309 S CA -0.358 57.839 58.200 -0.006 0.000 0.912 309 S CB -0.378 62.821 63.200 -0.002 0.000 0.790 309 S HN 0.166 nan 8.310 nan 0.000 0.504 310 L N 3.486 124.697 121.223 -0.020 0.000 2.456 310 L HA 0.214 4.571 4.340 0.028 0.000 0.272 310 L C 1.242 178.083 176.870 -0.048 0.000 1.189 310 L CA -0.326 54.496 54.840 -0.030 0.000 0.846 310 L CB 0.413 42.453 42.059 -0.031 0.000 1.111 310 L HN 0.333 nan 8.230 nan 0.000 0.475 311 T N -0.335 114.184 114.554 -0.059 0.000 2.766 311 T HA 0.268 4.635 4.350 0.028 0.000 0.295 311 T C 1.193 175.807 174.700 -0.143 0.000 1.024 311 T CA -0.168 61.875 62.100 -0.095 0.000 1.018 311 T CB 1.337 70.150 68.868 -0.091 0.000 1.002 311 T HN 0.652 nan 8.240 nan 0.000 0.532 312 A N 0.834 123.502 122.820 -0.253 0.000 1.902 312 A HA -0.080 4.258 4.320 0.028 0.000 0.217 312 A C 2.088 179.499 177.584 -0.289 0.000 1.181 312 A CA 1.655 53.486 52.037 -0.343 0.000 0.623 312 A CB -1.024 17.565 19.000 -0.684 0.000 0.818 312 A HN 0.915 nan 8.150 nan 0.000 0.443 313 D N -0.462 119.757 120.400 -0.302 0.000 2.117 313 D HA -0.159 4.498 4.640 0.028 0.000 0.197 313 D C 2.160 178.432 176.300 -0.047 0.000 0.987 313 D CA 1.470 55.417 54.000 -0.089 0.000 0.829 313 D CB -0.391 40.395 40.800 -0.023 0.000 0.961 313 D HN 0.624 nan 8.370 nan 0.000 0.460 314 Q N -0.399 119.364 119.800 -0.061 0.000 2.124 314 Q HA -0.147 4.210 4.340 0.028 0.000 0.202 314 Q C 2.114 178.095 176.000 -0.031 0.000 0.977 314 Q CA 1.038 56.820 55.803 -0.035 0.000 0.850 314 Q CB -0.103 28.614 28.738 -0.035 0.000 0.901 314 Q HN 0.175 nan 8.270 nan 0.000 0.429 315 M N 0.072 119.643 119.600 -0.048 0.000 2.065 315 M HA -0.160 4.337 4.480 0.028 0.000 0.259 315 M C 1.922 178.207 176.300 -0.024 0.000 1.069 315 M CA 1.532 56.808 55.300 -0.039 0.000 1.110 315 M CB -0.329 32.241 32.600 -0.050 0.000 1.328 315 M HN 0.006 nan 8.290 nan 0.000 0.405 316 V N -0.371 119.534 119.914 -0.016 0.000 2.255 316 V HA -0.286 3.851 4.120 0.028 0.000 0.247 316 V C 2.371 178.472 176.094 0.011 0.000 1.051 316 V CA 2.190 64.492 62.300 0.004 0.000 1.018 316 V CB -1.242 30.599 31.823 0.029 0.000 0.641 316 V HN 0.573 nan 8.190 nan 0.000 0.445 317 S N 0.064 115.772 115.700 0.013 0.000 2.370 317 S HA -0.231 4.256 4.470 0.028 0.000 0.226 317 S C 2.199 176.811 174.600 0.020 0.000 1.033 317 S CA 1.577 59.789 58.200 0.020 0.000 1.011 317 S CB -0.559 62.650 63.200 0.016 0.000 0.852 317 S HN 0.673 nan 8.310 nan 0.000 0.457 318 A N 1.338 124.162 122.820 0.008 0.000 1.902 318 A HA -0.004 4.333 4.320 0.028 0.000 0.217 318 A C 2.134 179.726 177.584 0.013 0.000 1.181 318 A CA 1.153 53.193 52.037 0.005 0.000 0.623 318 A CB -0.712 18.281 19.000 -0.012 0.000 0.818 318 A HN 0.451 nan 8.150 nan 0.000 0.443 319 L N -0.707 120.523 121.223 0.011 0.000 2.017 319 L HA -0.175 4.182 4.340 0.028 0.000 0.208 319 L C 2.604 179.518 176.870 0.074 0.000 1.073 319 L CA 1.112 55.973 54.840 0.036 0.000 0.745 319 L CB -0.625 41.440 42.059 0.011 0.000 0.894 319 L HN 0.371 nan 8.230 nan 0.000 0.432 320 L N -0.343 120.912 121.223 0.052 0.000 2.046 320 L HA -0.250 4.107 4.340 0.028 0.000 0.208 320 L C 1.965 178.885 176.870 0.084 0.000 1.077 320 L CA 1.348 56.227 54.840 0.066 0.000 0.747 320 L CB -0.567 41.524 42.059 0.054 0.000 0.896 320 L HN 0.250 nan 8.230 nan 0.000 0.432 321 D N -0.194 120.249 120.400 0.072 0.000 2.264 321 D HA -0.087 4.570 4.640 0.028 0.000 0.208 321 D C 1.984 178.344 176.300 0.099 0.000 0.966 321 D CA 1.014 55.059 54.000 0.075 0.000 0.864 321 D CB 0.081 40.913 40.800 0.054 0.000 0.933 321 D HN 0.294 nan 8.370 nan 0.000 0.499 322 A N 0.216 123.111 122.820 0.124 0.000 2.218 322 A HA -0.011 4.326 4.320 0.028 0.000 0.209 322 A C 0.878 178.655 177.584 0.321 0.000 1.168 322 A CA 0.130 52.277 52.037 0.184 0.000 0.804 322 A CB 0.043 19.115 19.000 0.119 0.000 0.834 322 A HN -0.039 nan 8.150 nan 0.000 0.482 323 E N 1.795 122.135 120.200 0.234 0.000 2.452 323 E HA 0.115 4.482 4.350 0.028 0.000 0.261 323 E C -2.111 174.573 176.600 0.139 0.000 0.987 323 E CA -1.079 55.424 56.400 0.172 0.000 0.926 323 E CB 0.382 30.157 29.700 0.124 0.000 0.934 323 E HN 0.364 nan 8.360 nan 0.000 0.452 324 P HA 0.248 nan 4.420 nan 0.000 0.274 324 P C -2.382 174.923 177.300 0.007 0.000 1.246 324 P CA -1.147 61.990 63.100 0.062 0.000 0.795 324 P CB -0.231 31.473 31.700 0.007 0.000 1.006 325 P HA 0.348 nan 4.420 nan 0.000 0.276 325 P C -0.281 176.965 177.300 -0.091 0.000 1.252 325 P CA -0.343 62.719 63.100 -0.063 0.000 0.802 325 P CB 0.745 32.390 31.700 -0.093 0.000 1.035 326 I N 1.333 121.879 120.570 -0.040 0.000 2.312 326 I HA 0.166 4.353 4.170 0.028 0.000 0.291 326 I C 0.698 176.784 176.117 -0.053 0.000 1.031 326 I CA -0.497 60.767 61.300 -0.059 0.000 1.293 326 I CB 0.181 38.142 38.000 -0.065 0.000 1.403 326 I HN 0.087 nan 8.210 nan 0.000 0.484 327 L N 6.415 127.602 121.223 -0.061 0.000 2.439 327 L HA 0.357 4.714 4.340 0.028 0.000 0.259 327 L C -0.487 176.392 176.870 0.014 0.000 1.129 327 L CA -0.568 54.285 54.840 0.021 0.000 0.803 327 L CB 0.522 42.591 42.059 0.017 0.000 1.161 327 L HN 0.397 nan 8.230 nan 0.000 0.462 328 Y N -0.358 119.959 120.300 0.029 0.000 2.403 328 Y HA 0.227 4.794 4.550 0.029 0.000 0.323 328 Y C 0.812 176.754 175.900 0.070 0.000 1.226 328 Y CA -0.305 57.825 58.100 0.050 0.000 1.235 328 Y CB 1.888 40.376 38.460 0.047 0.000 1.248 328 Y HN 0.621 nan 8.280 nan 0.000 0.489 329 S N 0.078 115.909 115.700 0.218 0.000 2.672 329 S HA 0.228 4.715 4.470 0.028 0.000 0.276 329 S C 0.276 175.006 174.600 0.216 0.000 1.207 329 S CA -0.758 57.556 58.200 0.191 0.000 1.002 329 S CB 1.168 64.470 63.200 0.170 0.000 0.998 329 S HN 0.766 nan 8.310 nan 0.000 0.542 330 E N -0.381 119.925 120.200 0.177 0.000 2.489 330 E HA 0.004 4.371 4.350 0.028 0.000 0.193 330 E C -0.578 176.118 176.600 0.160 0.000 1.057 330 E CA -0.164 56.321 56.400 0.141 0.000 0.866 330 E CB -0.107 29.655 29.700 0.103 0.000 0.916 330 E HN 0.684 nan 8.360 nan 0.000 0.500 331 Y N 2.911 123.260 120.300 0.082 0.000 2.916 331 Y HA -0.160 4.407 4.550 0.030 0.000 0.344 331 Y C 0.029 175.944 175.900 0.025 0.000 1.282 331 Y CA -0.163 57.977 58.100 0.067 0.000 1.604 331 Y CB 0.083 38.610 38.460 0.111 0.000 1.207 331 Y HN -0.170 nan 8.280 nan 0.000 0.561 332 D N 9.438 129.571 120.400 -0.444 0.000 2.428 332 D HA 0.218 4.875 4.640 0.028 0.000 0.221 332 D C -1.920 173.767 176.300 -1.021 0.000 1.123 332 D CA -2.464 51.214 54.000 -0.537 0.000 0.869 332 D CB 1.217 41.863 40.800 -0.256 0.000 1.032 332 D HN 0.378 nan 8.370 nan 0.000 0.506 333 P HA -0.082 nan 4.420 nan 0.000 0.230 333 P C 0.904 177.967 177.300 -0.396 0.000 1.158 333 P CA 0.796 63.339 63.100 -0.929 0.000 0.769 333 P CB -0.043 31.439 31.700 -0.363 0.000 0.807 334 T N -4.025 110.341 114.554 -0.313 0.000 3.129 334 T HA 0.138 4.505 4.350 0.028 0.000 0.251 334 T C 0.806 175.408 174.700 -0.164 0.000 1.117 334 T CA -0.272 61.722 62.100 -0.177 0.000 1.034 334 T CB -0.048 68.743 68.868 -0.128 0.000 0.968 334 T HN 0.028 nan 8.240 nan 0.000 0.526 335 R N 1.967 122.330 120.500 -0.227 0.000 2.664 335 R HA 0.586 4.943 4.340 0.028 0.000 0.286 335 R C -2.588 173.610 176.300 -0.170 0.000 0.967 335 R CA -2.104 53.899 56.100 -0.162 0.000 0.933 335 R CB 1.233 31.446 30.300 -0.146 0.000 1.146 335 R HN 0.074 nan 8.270 nan 0.000 0.468 336 P HA 0.147 nan 4.420 nan 0.000 0.277 336 P C -1.043 176.169 177.300 -0.147 0.000 1.271 336 P CA -0.103 62.922 63.100 -0.124 0.000 0.795 336 P CB 0.539 32.221 31.700 -0.029 0.000 1.101 337 F N -0.115 119.871 119.950 0.061 0.000 2.422 337 F HA 0.359 4.904 4.527 0.030 0.000 0.333 337 F C 1.280 177.081 175.800 0.002 0.000 1.095 337 F CA -0.124 57.889 58.000 0.022 0.000 1.038 337 F CB 1.713 40.696 39.000 -0.028 0.000 1.156 337 F HN 0.314 nan 8.300 nan 0.000 0.483 338 S N 0.741 116.569 115.700 0.213 0.000 2.709 338 S HA 0.295 4.782 4.470 0.028 0.000 0.302 338 S C 0.647 175.282 174.600 0.058 0.000 1.127 338 S CA -0.735 57.526 58.200 0.101 0.000 0.905 338 S CB 1.701 64.940 63.200 0.065 0.000 1.151 338 S HN 0.788 nan 8.310 nan 0.000 0.510 339 E N 0.638 120.846 120.200 0.013 0.000 2.077 339 E HA -0.150 4.217 4.350 0.028 0.000 0.193 339 E C 2.012 178.606 176.600 -0.010 0.000 0.989 339 E CA 1.421 57.809 56.400 -0.019 0.000 0.800 339 E CB -0.613 29.073 29.700 -0.024 0.000 0.746 339 E HN 0.758 nan 8.360 nan 0.000 0.452 340 A N 0.960 123.783 122.820 0.006 0.000 1.877 340 A HA -0.208 4.129 4.320 0.028 0.000 0.216 340 A C 2.411 180.012 177.584 0.028 0.000 1.186 340 A CA 2.259 54.302 52.037 0.010 0.000 0.620 340 A CB -0.875 18.131 19.000 0.010 0.000 0.822 340 A HN 0.485 nan 8.150 nan 0.000 0.443 341 S N -0.818 114.919 115.700 0.061 0.000 2.387 341 S HA -0.153 4.334 4.470 0.028 0.000 0.226 341 S C 2.111 176.777 174.600 0.110 0.000 1.026 341 S CA 1.556 59.817 58.200 0.101 0.000 0.972 341 S CB -0.534 62.752 63.200 0.143 0.000 0.814 341 S HN 0.535 nan 8.310 nan 0.000 0.477 342 M N 0.390 120.035 119.600 0.073 0.000 2.117 342 M HA -0.012 4.485 4.480 0.028 0.000 0.262 342 M C 2.070 178.316 176.300 -0.089 0.000 1.065 342 M CA 1.536 56.797 55.300 -0.065 0.000 1.114 342 M CB -0.232 32.215 32.600 -0.254 0.000 1.361 342 M HN 0.249 nan 8.290 nan 0.000 0.408 343 M N -0.029 119.539 119.600 -0.053 0.000 2.213 343 M HA -0.080 4.417 4.480 0.028 0.000 0.263 343 M C 2.250 178.543 176.300 -0.012 0.000 1.062 343 M CA 1.685 56.965 55.300 -0.033 0.000 1.105 343 M CB -1.963 30.630 32.600 -0.012 0.000 1.385 343 M HN 0.485 nan 8.290 nan 0.000 0.417 344 G N 0.163 108.968 108.800 0.008 0.000 2.421 344 G HA2 -0.159 3.818 3.960 0.028 0.000 0.216 344 G HA3 -0.159 3.818 3.960 0.028 0.000 0.216 344 G C 1.681 176.599 174.900 0.031 0.000 1.171 344 G CA 0.450 45.565 45.100 0.026 0.000 0.775 344 G HN 0.408 nan 8.290 nan 0.000 0.543 345 L N -0.054 121.190 121.223 0.035 0.000 2.046 345 L HA -0.037 4.320 4.340 0.028 0.000 0.208 345 L C 2.925 179.788 176.870 -0.011 0.000 1.077 345 L CA 0.685 55.548 54.840 0.038 0.000 0.747 345 L CB -0.409 41.683 42.059 0.055 0.000 0.896 345 L HN 0.186 nan 8.230 nan 0.000 0.432 346 L N -0.633 120.542 121.223 -0.080 0.000 2.093 346 L HA -0.152 4.205 4.340 0.028 0.000 0.208 346 L C 2.799 179.673 176.870 0.006 0.000 1.085 346 L CA 1.802 56.573 54.840 -0.115 0.000 0.755 346 L CB -0.909 41.021 42.059 -0.215 0.000 0.904 346 L HN 0.465 nan 8.230 nan 0.000 0.435 347 T N -3.848 110.722 114.554 0.026 0.000 2.978 347 T HA -0.131 4.236 4.350 0.028 0.000 0.262 347 T C 1.756 176.492 174.700 0.060 0.000 1.063 347 T CA 0.851 62.988 62.100 0.061 0.000 1.140 347 T CB -0.395 68.505 68.868 0.054 0.000 0.886 347 T HN 0.247 nan 8.240 nan 0.000 0.470 348 N N 1.304 120.035 118.700 0.051 0.000 2.120 348 N HA -0.108 4.649 4.740 0.028 0.000 0.188 348 N C 1.962 177.517 175.510 0.074 0.000 1.024 348 N CA 1.458 54.543 53.050 0.058 0.000 0.852 348 N CB -0.398 38.125 38.487 0.060 0.000 1.003 348 N HN 0.384 nan 8.380 nan 0.000 0.424 349 L N 1.431 122.701 121.223 0.079 0.000 2.017 349 L HA -0.006 4.351 4.340 0.028 0.000 0.208 349 L C 2.443 179.380 176.870 0.111 0.000 1.073 349 L CA 2.082 56.979 54.840 0.096 0.000 0.745 349 L CB -1.112 41.004 42.059 0.095 0.000 0.894 349 L HN 0.208 nan 8.230 nan 0.000 0.432 350 A N -0.706 122.187 122.820 0.122 0.000 1.902 350 A HA -0.301 4.036 4.320 0.028 0.000 0.217 350 A C 2.070 179.730 177.584 0.127 0.000 1.181 350 A CA 1.940 54.072 52.037 0.158 0.000 0.623 350 A CB -1.125 18.001 19.000 0.211 0.000 0.818 350 A HN 0.640 nan 8.150 nan 0.000 0.443 351 D N -0.888 119.563 120.400 0.085 0.000 2.104 351 D HA -0.174 4.483 4.640 0.028 0.000 0.194 351 D C 2.162 178.506 176.300 0.073 0.000 0.994 351 D CA 1.562 55.590 54.000 0.048 0.000 0.830 351 D CB -0.106 40.712 40.800 0.031 0.000 0.959 351 D HN 0.429 nan 8.370 nan 0.000 0.452 352 R N -0.057 120.504 120.500 0.101 0.000 2.092 352 R HA -0.051 4.306 4.340 0.028 0.000 0.231 352 R C 2.391 178.821 176.300 0.216 0.000 1.119 352 R CA 1.277 57.464 56.100 0.144 0.000 0.970 352 R CB -0.159 30.230 30.300 0.149 0.000 0.864 352 R HN 0.390 nan 8.270 nan 0.000 0.440 353 E N 0.667 120.973 120.200 0.176 0.000 2.153 353 E HA -0.192 4.175 4.350 0.028 0.000 0.194 353 E C 2.026 178.738 176.600 0.185 0.000 0.988 353 E CA 0.910 57.417 56.400 0.178 0.000 0.811 353 E CB -0.085 29.689 29.700 0.123 0.000 0.746 353 E HN 0.311 nan 8.360 nan 0.000 0.466 354 L N 0.525 121.835 121.223 0.145 0.000 2.046 354 L HA -0.200 4.157 4.340 0.028 0.000 0.208 354 L C 2.463 179.392 176.870 0.099 0.000 1.077 354 L CA 0.795 55.703 54.840 0.114 0.000 0.747 354 L CB -0.391 41.687 42.059 0.032 0.000 0.896 354 L HN 0.063 nan 8.230 nan 0.000 0.432 355 V N -0.823 119.135 119.914 0.074 0.000 2.332 355 V HA -0.332 3.805 4.120 0.028 0.000 0.248 355 V C 2.239 178.327 176.094 -0.010 0.000 1.055 355 V CA 2.014 64.317 62.300 0.006 0.000 1.038 355 V CB -0.886 30.903 31.823 -0.056 0.000 0.651 355 V HN 0.465 nan 8.190 nan 0.000 0.450 356 H N -1.175 117.944 119.070 0.083 0.000 2.423 356 H HA -0.072 4.501 4.556 0.028 0.000 0.297 356 H C 2.157 177.571 175.328 0.143 0.000 1.075 356 H CA 1.814 57.922 56.048 0.100 0.000 1.342 356 H CB -0.112 29.699 29.762 0.081 0.000 1.395 356 H HN 0.307 nan 8.280 nan 0.000 0.530 357 M N 0.043 119.789 119.600 0.244 0.000 2.132 357 M HA -0.133 4.364 4.480 0.028 0.000 0.263 357 M C 1.659 178.150 176.300 0.319 0.000 1.065 357 M CA 1.616 57.078 55.300 0.270 0.000 1.122 357 M CB -0.011 32.704 32.600 0.191 0.000 1.365 357 M HN 0.256 nan 8.290 nan 0.000 0.411 358 I N 0.763 121.445 120.570 0.187 0.000 2.226 358 I HA -0.339 3.848 4.170 0.028 0.000 0.245 358 I C 1.972 178.150 176.117 0.101 0.000 1.100 358 I CA 1.175 62.551 61.300 0.126 0.000 1.374 358 I CB -0.605 37.449 38.000 0.090 0.000 1.057 358 I HN 0.406 nan 8.210 nan 0.000 0.413 359 N N -0.347 118.422 118.700 0.116 0.000 2.354 359 N HA -0.190 4.567 4.740 0.028 0.000 0.179 359 N C 1.596 177.180 175.510 0.123 0.000 1.021 359 N CA 1.056 54.163 53.050 0.095 0.000 0.887 359 N CB -0.195 38.332 38.487 0.067 0.000 0.974 359 N HN 0.504 nan 8.380 nan 0.000 0.437 360 W N 2.584 123.882 121.300 -0.004 0.000 2.355 360 W HA -0.073 4.603 4.660 0.027 0.000 0.309 360 W C 2.341 178.790 176.519 -0.117 0.000 1.206 360 W CA 1.959 59.285 57.345 -0.032 0.000 1.284 360 W CB -0.413 29.035 29.460 -0.019 0.000 1.145 360 W HN 0.010 nan 8.180 nan 0.000 0.502 361 A N 1.129 123.714 122.820 -0.391 0.000 1.917 361 A HA -0.277 4.060 4.320 0.028 0.000 0.219 361 A C 1.942 179.042 177.584 -0.806 0.000 1.182 361 A CA 2.287 53.684 52.037 -1.068 0.000 0.633 361 A CB -0.874 17.550 19.000 -0.961 0.000 0.819 361 A HN 0.459 nan 8.150 nan 0.000 0.448 362 K N -0.776 119.468 120.400 -0.261 0.000 2.360 362 K HA -0.082 4.255 4.320 0.028 0.000 0.201 362 K C 1.676 178.245 176.600 -0.052 0.000 1.046 362 K CA 1.134 57.440 56.287 0.030 0.000 0.945 362 K CB -0.102 32.441 32.500 0.072 0.000 0.750 362 K HN 0.432 nan 8.250 nan 0.000 0.464 363 R N 0.519 120.901 120.500 -0.197 0.000 2.334 363 R HA 0.115 4.472 4.340 0.028 0.000 0.216 363 R C -0.116 176.041 176.300 -0.238 0.000 0.905 363 R CA -0.076 55.930 56.100 -0.157 0.000 1.064 363 R CB 0.572 30.813 30.300 -0.098 0.000 1.046 363 R HN -0.098 nan 8.270 nan 0.000 0.508 364 V N 4.245 123.914 119.914 -0.409 0.000 2.439 364 V HA 0.113 4.250 4.120 0.028 0.000 0.271 364 V C -2.093 173.916 176.094 -0.141 0.000 1.040 364 V CA -1.702 60.369 62.300 -0.382 0.000 1.002 364 V CB 0.841 32.272 31.823 -0.654 0.000 1.000 364 V HN -0.028 nan 8.190 nan 0.000 0.477 365 P HA 0.172 nan 4.420 nan 0.000 0.261 365 P C 1.005 178.311 177.300 0.010 0.000 1.183 365 P CA 1.491 64.575 63.100 -0.027 0.000 0.761 365 P CB 0.456 32.136 31.700 -0.033 0.000 0.785 366 G N 2.706 111.548 108.800 0.069 0.000 2.254 366 G HA2 -0.358 3.619 3.960 0.028 0.000 0.225 366 G HA3 -0.358 3.619 3.960 0.028 0.000 0.225 366 G C 0.883 175.902 174.900 0.198 0.000 1.003 366 G CA 0.123 45.315 45.100 0.152 0.000 0.622 366 G HN 0.499 nan 8.290 nan 0.000 0.507 367 F N 2.210 122.148 119.950 -0.020 0.000 2.171 367 F HA 0.012 4.555 4.527 0.027 0.000 0.300 367 F C 2.694 178.490 175.800 -0.007 0.000 1.090 367 F CA 2.788 60.769 58.000 -0.030 0.000 1.293 367 F CB 0.070 38.997 39.000 -0.121 0.000 1.013 367 F HN 0.376 nan 8.300 nan 0.000 0.486 368 V N -2.965 116.984 119.914 0.059 0.000 2.970 368 V HA -0.141 3.996 4.120 0.028 0.000 0.260 368 V C 1.509 177.551 176.094 -0.088 0.000 1.100 368 V CA 1.686 63.969 62.300 -0.029 0.000 1.122 368 V CB -0.828 31.013 31.823 0.030 0.000 0.721 368 V HN 0.189 nan 8.190 nan 0.000 0.483 369 D N 1.010 121.369 120.400 -0.069 0.000 2.269 369 D HA 0.107 4.764 4.640 0.028 0.000 0.208 369 D C 0.983 177.155 176.300 -0.213 0.000 0.963 369 D CA 0.633 54.544 54.000 -0.149 0.000 0.864 369 D CB -0.033 40.646 40.800 -0.202 0.000 0.936 369 D HN 0.455 nan 8.370 nan 0.000 0.505 370 L N 0.985 122.087 121.223 -0.201 0.000 2.453 370 L HA 0.147 4.504 4.340 0.028 0.000 0.261 370 L C 1.272 178.023 176.870 -0.199 0.000 1.179 370 L CA -0.602 54.108 54.840 -0.216 0.000 0.813 370 L CB 0.497 42.389 42.059 -0.279 0.000 1.110 370 L HN -0.060 nan 8.230 nan 0.000 0.466 371 T N -1.619 112.849 114.554 -0.143 0.000 2.856 371 T HA 0.060 4.428 4.350 0.028 0.000 0.306 371 T C 1.198 175.860 174.700 -0.064 0.000 1.062 371 T CA -0.491 61.560 62.100 -0.081 0.000 1.083 371 T CB 0.843 69.691 68.868 -0.033 0.000 0.984 371 T HN 0.572 nan 8.240 nan 0.000 0.542 372 L N 0.562 121.773 121.223 -0.020 0.000 2.042 372 L HA -0.158 4.199 4.340 0.028 0.000 0.210 372 L C 2.857 179.760 176.870 0.056 0.000 1.076 372 L CA 1.850 56.692 54.840 0.003 0.000 0.749 372 L CB -0.637 41.437 42.059 0.024 0.000 0.893 372 L HN 0.912 nan 8.230 nan 0.000 0.432 373 H N 0.076 119.153 119.070 0.012 0.000 2.319 373 H HA -0.211 4.362 4.556 0.028 0.000 0.299 373 H C 1.623 177.033 175.328 0.135 0.000 1.092 373 H CA 2.243 58.328 56.048 0.061 0.000 1.302 373 H CB 0.097 29.887 29.762 0.046 0.000 1.373 373 H HN 0.403 nan 8.280 nan 0.000 0.497 374 D N 0.418 120.971 120.400 0.255 0.000 2.144 374 D HA -0.110 4.547 4.640 0.028 0.000 0.200 374 D C 2.495 178.925 176.300 0.216 0.000 0.978 374 D CA 0.750 54.952 54.000 0.338 0.000 0.833 374 D CB -0.264 40.593 40.800 0.095 0.000 0.961 374 D HN 0.532 nan 8.370 nan 0.000 0.470 375 Q N 0.140 119.928 119.800 -0.020 0.000 2.096 375 Q HA -0.111 4.246 4.340 0.028 0.000 0.204 375 Q C 2.313 178.429 176.000 0.194 0.000 0.982 375 Q CA 0.949 56.701 55.803 -0.086 0.000 0.850 375 Q CB -0.049 28.534 28.738 -0.259 0.000 0.901 375 Q HN 0.167 nan 8.270 nan 0.000 0.422 376 V N 0.587 120.562 119.914 0.102 0.000 2.295 376 V HA -0.305 3.832 4.120 0.028 0.000 0.246 376 V C 2.312 178.448 176.094 0.070 0.000 1.049 376 V CA 2.090 64.433 62.300 0.072 0.000 1.024 376 V CB -0.818 30.995 31.823 -0.017 0.000 0.648 376 V HN 0.533 nan 8.190 nan 0.000 0.447 377 H N -0.102 118.938 119.070 -0.050 0.000 2.319 377 H HA -0.150 4.423 4.556 0.027 0.000 0.299 377 H C 2.308 177.619 175.328 -0.028 0.000 1.092 377 H CA 2.163 58.151 56.048 -0.100 0.000 1.302 377 H CB -0.040 29.611 29.762 -0.184 0.000 1.373 377 H HN 0.327 nan 8.280 nan 0.000 0.497 378 L N 0.341 121.625 121.223 0.103 0.000 2.012 378 L HA -0.226 4.131 4.340 0.028 0.000 0.210 378 L C 2.981 179.923 176.870 0.120 0.000 1.073 378 L CA 0.958 55.871 54.840 0.122 0.000 0.748 378 L CB -0.421 41.858 42.059 0.367 0.000 0.891 378 L HN 0.265 nan 8.230 nan 0.000 0.431 379 L N -0.794 120.548 121.223 0.198 0.000 2.056 379 L HA -0.105 4.252 4.340 0.028 0.000 0.207 379 L C 1.484 178.492 176.870 0.229 0.000 1.078 379 L CA 0.557 55.525 54.840 0.213 0.000 0.749 379 L CB -0.260 41.929 42.059 0.217 0.000 0.901 379 L HN 0.262 nan 8.230 nan 0.000 0.433 383 W N 0.164 121.500 121.300 0.060 0.000 2.321 383 W HA -0.186 4.492 4.660 0.031 0.000 0.306 383 W C 1.122 177.647 176.519 0.010 0.000 1.217 383 W CA 1.680 59.052 57.345 0.045 0.000 1.257 383 W CB -1.072 28.422 29.460 0.057 0.000 1.145 383 W HN 0.337 nan 8.180 nan 0.000 0.509 384 L N 1.857 122.395 121.223 -1.141 0.000 2.109 384 L HA -0.047 4.310 4.340 0.028 0.000 0.207 384 L C 2.608 179.211 176.870 -0.445 0.000 1.086 384 L CA 1.954 56.178 54.840 -1.026 0.000 0.760 384 L CB -0.967 40.238 42.059 -1.423 0.000 0.910 384 L HN -0.013 nan 8.230 nan 0.000 0.437 385 E N -0.338 119.658 120.200 -0.340 0.000 2.085 385 E HA -0.256 4.111 4.350 0.028 0.000 0.194 385 E C 2.229 178.765 176.600 -0.106 0.000 0.994 385 E CA 1.803 58.097 56.400 -0.177 0.000 0.801 385 E CB -0.232 29.398 29.700 -0.116 0.000 0.743 385 E HN 0.551 nan 8.360 nan 0.000 0.453 386 I N 0.918 121.435 120.570 -0.088 0.000 2.252 386 I HA -0.260 3.927 4.170 0.028 0.000 0.245 386 I C 2.371 178.443 176.117 -0.076 0.000 1.102 386 I CA 0.849 62.100 61.300 -0.083 0.000 1.385 386 I CB -0.181 37.779 38.000 -0.067 0.000 1.064 386 I HN 0.098 nan 8.210 nan 0.000 0.414 387 L N -0.259 120.937 121.223 -0.045 0.000 2.046 387 L HA -0.243 4.114 4.340 0.028 0.000 0.208 387 L C 2.644 179.489 176.870 -0.042 0.000 1.077 387 L CA 1.561 56.394 54.840 -0.012 0.000 0.747 387 L CB -0.429 41.661 42.059 0.052 0.000 0.896 387 L HN 0.297 nan 8.230 nan 0.000 0.432 388 M N -0.810 118.740 119.600 -0.084 0.000 2.132 388 M HA -0.220 4.277 4.480 0.028 0.000 0.263 388 M C 2.370 178.635 176.300 -0.058 0.000 1.065 388 M CA 1.685 56.924 55.300 -0.103 0.000 1.122 388 M CB -0.222 32.296 32.600 -0.137 0.000 1.365 388 M HN 0.217 nan 8.290 nan 0.000 0.411 389 I N 0.161 120.744 120.570 0.021 0.000 2.286 389 I HA -0.197 3.990 4.170 0.028 0.000 0.248 389 I C 2.203 178.508 176.117 0.314 0.000 1.115 389 I CA 1.474 62.884 61.300 0.183 0.000 1.392 389 I CB -0.348 37.800 38.000 0.247 0.000 1.065 389 I HN 0.294 nan 8.210 nan 0.000 0.418 390 G N 0.945 109.883 108.800 0.230 0.000 2.421 390 G HA2 -0.305 3.672 3.960 0.028 0.000 0.216 390 G HA3 -0.305 3.672 3.960 0.028 0.000 0.216 390 G C 1.552 176.480 174.900 0.047 0.000 1.171 390 G CA 0.914 46.152 45.100 0.231 0.000 0.775 390 G HN 0.392 nan 8.290 nan 0.000 0.543 391 L N 0.883 122.063 121.223 -0.071 0.000 2.012 391 L HA -0.049 4.308 4.340 0.028 0.000 0.210 391 L C 2.919 179.624 176.870 -0.275 0.000 1.073 391 L CA 1.594 56.289 54.840 -0.241 0.000 0.748 391 L CB -0.675 41.168 42.059 -0.361 0.000 0.891 391 L HN 0.088 nan 8.230 nan 0.000 0.431 392 V N -0.726 119.048 119.914 -0.234 0.000 2.343 392 V HA -0.322 3.815 4.120 0.028 0.000 0.247 392 V C 2.206 178.181 176.094 -0.199 0.000 1.051 392 V CA 2.140 64.242 62.300 -0.329 0.000 1.036 392 V CB -0.997 30.516 31.823 -0.518 0.000 0.654 392 V HN 0.760 nan 8.190 nan 0.000 0.451 393 W N 1.363 122.536 121.300 -0.211 0.000 2.333 393 W HA -0.208 4.468 4.660 0.027 0.000 0.316 393 W C 2.599 178.956 176.519 -0.269 0.000 1.215 393 W CA 1.758 58.942 57.345 -0.268 0.000 1.278 393 W CB -0.277 28.598 29.460 -0.975 0.000 1.154 393 W HN 0.170 nan 8.180 nan 0.000 0.486 394 R N 0.135 120.427 120.500 -0.346 0.000 2.127 394 R HA -0.122 4.235 4.340 0.028 0.000 0.238 394 R C 2.099 178.211 176.300 -0.313 0.000 1.134 394 R CA 1.795 57.672 56.100 -0.372 0.000 0.975 394 R CB -0.591 29.566 30.300 -0.237 0.000 0.865 394 R HN 0.070 nan 8.270 nan 0.000 0.447 395 S N 0.346 115.872 115.700 -0.291 0.000 2.575 395 S HA 0.112 4.599 4.470 0.028 0.000 0.215 395 S C 1.606 176.105 174.600 -0.169 0.000 0.966 395 S CA -0.016 58.060 58.200 -0.207 0.000 0.911 395 S CB 0.177 63.196 63.200 -0.301 0.000 0.780 395 S HN 0.215 nan 8.310 nan 0.000 0.514 396 M N 1.340 120.783 119.600 -0.262 0.000 2.089 396 M HA -0.207 4.290 4.480 0.028 0.000 0.257 396 M C 1.370 177.537 176.300 -0.223 0.000 1.071 396 M CA 1.667 56.829 55.300 -0.230 0.000 1.096 396 M CB -0.471 31.933 32.600 -0.326 0.000 1.330 396 M HN 0.214 nan 8.290 nan 0.000 0.403 397 E N -1.019 119.001 120.200 -0.300 0.000 2.511 397 E HA -0.025 4.342 4.350 0.028 0.000 0.196 397 E C -0.120 176.158 176.600 -0.537 0.000 1.066 397 E CA 0.539 56.698 56.400 -0.402 0.000 0.871 397 E CB -0.087 29.318 29.700 -0.491 0.000 0.863 397 E HN 0.463 nan 8.360 nan 0.000 0.520 398 H N 0.205 119.176 119.070 -0.165 0.000 2.348 398 H HA 0.232 4.805 4.556 0.028 0.000 0.232 398 H C -2.423 172.831 175.328 -0.124 0.000 1.419 398 H CA -2.332 53.636 56.048 -0.135 0.000 1.416 398 H CB 0.337 30.011 29.762 -0.146 0.000 1.510 398 H HN 0.015 nan 8.280 nan 0.000 0.507 399 P HA -0.016 nan 4.420 nan 0.000 0.264 399 P C 1.217 178.501 177.300 -0.026 0.000 1.183 399 P CA 1.124 64.197 63.100 -0.045 0.000 0.763 399 P CB 0.632 32.302 31.700 -0.049 0.000 0.807 400 G N 1.483 110.260 108.800 -0.038 0.000 2.189 400 G HA2 -0.271 3.706 3.960 0.028 0.000 0.267 400 G HA3 -0.271 3.706 3.960 0.028 0.000 0.267 400 G C 0.006 174.890 174.900 -0.027 0.000 0.975 400 G CA 0.248 45.333 45.100 -0.025 0.000 0.644 400 G HN 0.576 nan 8.290 nan 0.000 0.537 401 K N -0.854 119.515 120.400 -0.052 0.000 2.482 401 K HA 0.750 5.087 4.320 0.028 0.000 0.257 401 K C -0.624 175.860 176.600 -0.194 0.000 0.969 401 K CA -0.967 55.270 56.287 -0.082 0.000 0.842 401 K CB 2.048 34.518 32.500 -0.050 0.000 1.359 401 K HN 0.070 nan 8.250 nan 0.000 0.441 402 L N 2.626 123.677 121.223 -0.285 0.000 2.325 402 L HA 0.428 4.785 4.340 0.028 0.000 0.281 402 L C -0.539 176.054 176.870 -0.460 0.000 1.004 402 L CA -0.735 53.798 54.840 -0.512 0.000 0.823 402 L CB 1.394 42.920 42.059 -0.888 0.000 1.236 402 L HN 0.425 nan 8.230 nan 0.000 0.415 403 L N 3.269 124.205 121.223 -0.479 0.000 2.389 403 L HA 0.220 4.577 4.340 0.028 0.000 0.265 403 L C 0.601 177.262 176.870 -0.349 0.000 1.167 403 L CA -0.025 54.581 54.840 -0.389 0.000 1.045 403 L CB -0.065 41.733 42.059 -0.435 0.000 1.351 403 L HN 0.522 nan 8.230 nan 0.000 0.419 404 F N 2.475 122.292 119.950 -0.222 0.000 2.134 404 F HA -0.029 4.513 4.527 0.026 0.000 0.299 404 F C 1.490 177.197 175.800 -0.154 0.000 1.097 404 F CA 1.237 59.136 58.000 -0.168 0.000 1.264 404 F CB -0.132 38.787 39.000 -0.135 0.000 1.001 404 F HN 0.509 nan 8.300 nan 0.000 0.479 405 A N -1.783 121.039 122.820 0.003 0.000 2.594 405 A HA 0.531 4.868 4.320 0.028 0.000 0.291 405 A C -2.099 175.346 177.584 -0.233 0.000 1.105 405 A CA -1.114 50.837 52.037 -0.144 0.000 0.694 405 A CB 0.449 19.392 19.000 -0.096 0.000 1.291 405 A HN -0.155 nan 8.150 nan 0.000 0.410 406 P HA -0.105 nan 4.420 nan 0.000 0.219 406 P C 0.620 177.835 177.300 -0.142 0.000 1.146 406 P CA 1.643 64.540 63.100 -0.338 0.000 0.808 406 P CB 0.078 31.466 31.700 -0.519 0.000 0.779 407 N N -0.977 117.676 118.700 -0.079 0.000 2.251 407 N HA 0.097 4.854 4.740 0.028 0.000 0.217 407 N C -0.239 175.385 175.510 0.190 0.000 1.124 407 N CA -0.047 53.096 53.050 0.154 0.000 0.843 407 N CB -0.129 38.556 38.487 0.330 0.000 1.024 407 N HN 0.067 nan 8.380 nan 0.000 0.501 408 L N 0.804 122.069 121.223 0.070 0.000 2.492 408 L HA 0.454 4.811 4.340 0.028 0.000 0.259 408 L C -1.785 175.105 176.870 0.032 0.000 1.229 408 L CA -0.673 54.199 54.840 0.053 0.000 0.903 408 L CB 1.145 43.236 42.059 0.053 0.000 1.114 408 L HN 0.075 nan 8.230 nan 0.000 0.494 409 L N 4.148 125.371 121.223 -0.001 0.000 2.295 409 L HA 0.649 5.006 4.340 0.028 0.000 0.281 409 L C -1.451 175.418 176.870 -0.002 0.000 1.018 409 L CA -0.077 54.727 54.840 -0.060 0.000 0.841 409 L CB 1.088 43.058 42.059 -0.150 0.000 1.218 409 L HN 0.390 nan 8.230 nan 0.000 0.424 410 L N 4.045 125.293 121.223 0.041 0.000 2.329 410 L HA 0.551 4.908 4.340 0.028 0.000 0.279 410 L C -0.503 176.424 176.870 0.094 0.000 1.014 410 L CA -0.987 53.909 54.840 0.093 0.000 0.814 410 L CB 1.792 43.979 42.059 0.214 0.000 1.257 410 L HN 0.619 nan 8.230 nan 0.000 0.424 411 D N 0.366 120.826 120.400 0.101 0.000 2.388 411 D HA 0.241 4.898 4.640 0.028 0.000 0.254 411 D C 0.883 177.299 176.300 0.193 0.000 1.111 411 D CA -0.881 53.179 54.000 0.099 0.000 0.993 411 D CB 0.804 41.638 40.800 0.056 0.000 1.118 411 D HN 0.500 nan 8.370 nan 0.000 0.502 412 R N 0.408 121.010 120.500 0.170 0.000 2.152 412 R HA -0.068 4.289 4.340 0.028 0.000 0.232 412 R C 0.934 177.263 176.300 0.047 0.000 1.117 412 R CA 1.060 57.284 56.100 0.206 0.000 0.981 412 R CB -0.847 29.539 30.300 0.143 0.000 0.870 412 R HN 0.273 nan 8.270 nan 0.000 0.451 413 N N 1.011 119.725 118.700 0.023 0.000 2.244 413 N HA -0.129 4.628 4.740 0.028 0.000 0.183 413 N C 1.458 176.929 175.510 -0.066 0.000 1.016 413 N CA 1.362 54.398 53.050 -0.022 0.000 0.866 413 N CB -0.103 38.382 38.487 -0.003 0.000 0.980 413 N HN 0.538 nan 8.380 nan 0.000 0.430 414 Q N -0.393 119.376 119.800 -0.053 0.000 2.297 414 Q HA 0.052 4.409 4.340 0.028 0.000 0.204 414 Q C 1.962 177.775 176.000 -0.312 0.000 0.962 414 Q CA 0.907 56.627 55.803 -0.138 0.000 0.879 414 Q CB -0.088 28.583 28.738 -0.112 0.000 0.947 414 Q HN 0.363 nan 8.270 nan 0.000 0.462 415 G N 1.162 109.700 108.800 -0.437 0.000 2.443 415 G HA2 -0.156 3.821 3.960 0.028 0.000 0.219 415 G HA3 -0.156 3.821 3.960 0.028 0.000 0.219 415 G C 0.578 175.114 174.900 -0.607 0.000 1.131 415 G CA 0.171 44.630 45.100 -1.068 0.000 0.775 415 G HN 0.144 nan 8.290 nan 0.000 0.547 419 E N 2.784 122.985 120.200 0.001 0.000 2.417 419 E HA 0.391 4.759 4.350 0.028 0.000 0.261 419 E C 1.273 177.964 176.600 0.151 0.000 1.000 419 E CA 1.355 57.771 56.400 0.026 0.000 0.919 419 E CB 0.602 30.306 29.700 0.007 0.000 0.955 419 E HN 1.458 nan 8.360 nan 0.000 0.455 420 G N 4.176 113.021 108.800 0.076 0.000 2.225 420 G HA2 -0.353 3.624 3.960 0.028 0.000 0.254 420 G HA3 -0.353 3.624 3.960 0.028 0.000 0.254 420 G C 0.735 175.536 174.900 -0.166 0.000 0.988 420 G CA 0.506 45.667 45.100 0.102 0.000 0.625 420 G HN 0.628 nan 8.290 nan 0.000 0.527 421 M N 0.173 119.597 119.600 -0.293 0.000 2.388 421 M HA 0.287 4.784 4.480 0.028 0.000 0.265 421 M C 2.404 178.470 176.300 -0.390 0.000 1.088 421 M CA 1.658 56.625 55.300 -0.556 0.000 1.134 421 M CB 0.033 32.317 32.600 -0.526 0.000 1.384 421 M HN 0.266 nan 8.290 nan 0.000 0.447 422 V N 0.854 120.576 119.914 -0.320 0.000 2.469 422 V HA -0.272 3.865 4.120 0.028 0.000 0.251 422 V C 1.619 177.680 176.094 -0.055 0.000 1.064 422 V CA 2.193 64.361 62.300 -0.221 0.000 1.066 422 V CB -0.336 31.388 31.823 -0.165 0.000 0.667 422 V HN 0.506 nan 8.190 nan 0.000 0.461 423 E N 0.261 120.421 120.200 -0.067 0.000 2.085 423 E HA -0.177 4.190 4.350 0.028 0.000 0.194 423 E C 1.944 178.548 176.600 0.008 0.000 0.994 423 E CA 2.021 58.410 56.400 -0.018 0.000 0.801 423 E CB -0.313 29.372 29.700 -0.024 0.000 0.743 423 E HN 0.688 nan 8.360 nan 0.000 0.453 424 I N -0.392 120.165 120.570 -0.021 0.000 2.252 424 I HA -0.217 3.970 4.170 0.028 0.000 0.245 424 I C 1.916 178.122 176.117 0.149 0.000 1.102 424 I CA 0.930 62.243 61.300 0.020 0.000 1.385 424 I CB -0.338 37.639 38.000 -0.038 0.000 1.064 424 I HN 0.077 nan 8.210 nan 0.000 0.414 425 F N 1.509 121.411 119.950 -0.080 0.000 2.091 425 F HA -0.305 4.238 4.527 0.026 0.000 0.299 425 F C 2.391 178.161 175.800 -0.051 0.000 1.103 425 F CA 1.146 59.115 58.000 -0.051 0.000 1.228 425 F CB -0.255 38.721 39.000 -0.041 0.000 0.984 425 F HN 0.148 nan 8.300 nan 0.000 0.477 426 D N 0.003 120.494 120.400 0.152 0.000 2.144 426 D HA -0.184 4.473 4.640 0.028 0.000 0.199 426 D C 2.245 178.579 176.300 0.057 0.000 0.984 426 D CA 1.324 55.370 54.000 0.076 0.000 0.834 426 D CB -0.314 40.522 40.800 0.060 0.000 0.955 426 D HN 0.305 nan 8.370 nan 0.000 0.465 427 M N -0.144 119.500 119.600 0.073 0.000 2.132 427 M HA -0.076 4.421 4.480 0.028 0.000 0.263 427 M C 2.316 178.671 176.300 0.092 0.000 1.065 427 M CA 0.879 56.257 55.300 0.130 0.000 1.122 427 M CB -0.180 32.467 32.600 0.078 0.000 1.365 427 M HN -0.014 nan 8.290 nan 0.000 0.411 428 L N 0.132 121.337 121.223 -0.030 0.000 2.017 428 L HA -0.224 4.133 4.340 0.028 0.000 0.208 428 L C 2.373 179.141 176.870 -0.170 0.000 1.073 428 L CA 1.228 55.984 54.840 -0.139 0.000 0.745 428 L CB -0.686 41.224 42.059 -0.248 0.000 0.894 428 L HN 0.307 nan 8.230 nan 0.000 0.432 429 L N -0.491 120.649 121.223 -0.139 0.000 2.083 429 L HA -0.209 4.148 4.340 0.028 0.000 0.209 429 L C 2.856 179.664 176.870 -0.103 0.000 1.083 429 L CA 1.146 55.907 54.840 -0.131 0.000 0.752 429 L CB -0.736 41.275 42.059 -0.081 0.000 0.899 429 L HN 0.256 nan 8.230 nan 0.000 0.433 430 A N -0.494 122.291 122.820 -0.059 0.000 1.933 430 A HA -0.188 4.149 4.320 0.028 0.000 0.218 430 A C 2.360 179.876 177.584 -0.114 0.000 1.175 430 A CA 2.278 54.274 52.037 -0.069 0.000 0.628 430 A CB -0.817 18.152 19.000 -0.051 0.000 0.814 430 A HN 0.404 nan 8.150 nan 0.000 0.444 431 T N -0.784 113.699 114.554 -0.118 0.000 2.777 431 T HA -0.110 4.257 4.350 0.028 0.000 0.266 431 T C 2.247 176.716 174.700 -0.386 0.000 1.040 431 T CA 1.531 63.510 62.100 -0.203 0.000 1.141 431 T CB -0.363 68.406 68.868 -0.165 0.000 0.868 431 T HN 0.493 nan 8.240 nan 0.000 0.444 432 S N 0.889 116.361 115.700 -0.380 0.000 2.374 432 S HA -0.169 4.318 4.470 0.028 0.000 0.227 432 S C 2.350 176.870 174.600 -0.133 0.000 1.037 432 S CA 1.806 59.805 58.200 -0.336 0.000 1.024 432 S CB -0.606 62.434 63.200 -0.265 0.000 0.861 432 S HN 0.479 nan 8.310 nan 0.000 0.456 433 S N 0.437 116.076 115.700 -0.100 0.000 2.383 433 S HA -0.089 4.398 4.470 0.028 0.000 0.227 433 S C 1.991 176.598 174.600 0.011 0.000 1.026 433 S CA 1.453 59.627 58.200 -0.042 0.000 0.981 433 S CB -0.423 62.747 63.200 -0.050 0.000 0.818 433 S HN 0.535 nan 8.310 nan 0.000 0.472 434 R N 0.453 120.967 120.500 0.024 0.000 2.075 434 R HA 0.050 4.407 4.340 0.028 0.000 0.232 434 R C 1.753 178.201 176.300 0.247 0.000 1.126 434 R CA 1.735 57.896 56.100 0.101 0.000 0.963 434 R CB -1.292 29.062 30.300 0.089 0.000 0.858 434 R HN 0.432 nan 8.270 nan 0.000 0.435 435 F N 0.820 120.772 119.950 0.004 0.000 2.120 435 F HA -0.134 4.409 4.527 0.028 0.000 0.300 435 F C 2.264 178.072 175.800 0.013 0.000 1.095 435 F CA 1.463 59.486 58.000 0.037 0.000 1.249 435 F CB -0.583 38.451 39.000 0.056 0.000 0.995 435 F HN 0.070 nan 8.300 nan 0.000 0.480 436 R N -0.623 119.980 120.500 0.172 0.000 2.075 436 R HA -0.163 4.194 4.340 0.028 0.000 0.232 436 R C 2.327 178.651 176.300 0.040 0.000 1.126 436 R CA 1.392 57.528 56.100 0.060 0.000 0.963 436 R CB -0.548 29.756 30.300 0.007 0.000 0.858 436 R HN 0.285 nan 8.270 nan 0.000 0.435 437 M N 0.198 119.825 119.600 0.044 0.000 2.149 437 M HA -0.186 4.311 4.480 0.028 0.000 0.261 437 M C 1.799 178.114 176.300 0.025 0.000 1.064 437 M CA 1.715 57.030 55.300 0.025 0.000 1.102 437 M CB 0.112 32.726 32.600 0.023 0.000 1.369 437 M HN 0.154 nan 8.290 nan 0.000 0.408 438 M N -0.659 118.967 119.600 0.042 0.000 2.541 438 M HA -0.001 4.496 4.480 0.028 0.000 0.252 438 M C 0.416 176.723 176.300 0.011 0.000 1.125 438 M CA 0.171 55.483 55.300 0.021 0.000 1.091 438 M CB -0.232 32.377 32.600 0.015 0.000 1.420 438 M HN 0.347 nan 8.290 nan 0.000 0.486 439 N N 2.026 120.741 118.700 0.025 0.000 2.714 439 N HA -0.171 4.586 4.740 0.028 0.000 0.253 439 N C -0.818 174.712 175.510 0.032 0.000 1.024 439 N CA 0.132 53.196 53.050 0.024 0.000 0.726 439 N CB -1.187 37.306 38.487 0.009 0.000 0.908 439 N HN 0.292 nan 8.380 nan 0.000 0.542 440 L N 0.690 121.934 121.223 0.035 0.000 2.540 440 L HA 0.124 4.481 4.340 0.028 0.000 0.276 440 L C 0.500 177.468 176.870 0.164 0.000 1.212 440 L CA 0.713 55.557 54.840 0.007 0.000 0.893 440 L CB 0.513 42.462 42.059 -0.184 0.000 1.138 440 L HN 0.221 nan 8.230 nan 0.000 0.491 441 Q N 3.368 123.216 119.800 0.080 0.000 2.214 441 Q HA 0.307 4.664 4.340 0.028 0.000 0.251 441 Q C 0.990 176.991 176.000 0.001 0.000 0.936 441 Q CA 0.272 56.149 55.803 0.122 0.000 0.894 441 Q CB 1.390 30.157 28.738 0.049 0.000 1.252 441 Q HN 0.879 nan 8.270 nan 0.000 0.448 442 G N 1.366 110.207 108.800 0.069 0.000 2.442 442 G HA2 -0.287 3.691 3.960 0.028 0.000 0.219 442 G HA3 -0.287 3.691 3.960 0.028 0.000 0.219 442 G C 0.952 175.764 174.900 -0.146 0.000 1.141 442 G CA 0.827 45.814 45.100 -0.189 0.000 0.763 442 G HN 0.538 nan 8.290 nan 0.000 0.554 443 E N 0.605 120.775 120.200 -0.051 0.000 2.110 443 E HA -0.024 4.343 4.350 0.028 0.000 0.193 443 E C 2.416 178.967 176.600 -0.082 0.000 0.988 443 E CA 1.108 57.482 56.400 -0.044 0.000 0.804 443 E CB -0.124 29.576 29.700 -0.001 0.000 0.745 443 E HN 0.612 nan 8.360 nan 0.000 0.458 444 E N -0.290 119.854 120.200 -0.093 0.000 2.072 444 E HA -0.149 4.218 4.350 0.028 0.000 0.190 444 E C 1.790 178.288 176.600 -0.170 0.000 0.982 444 E CA 0.753 57.087 56.400 -0.111 0.000 0.803 444 E CB -0.231 29.410 29.700 -0.098 0.000 0.755 444 E HN 0.231 nan 8.360 nan 0.000 0.453 445 F N 2.071 121.765 119.950 -0.428 0.000 2.091 445 F HA -0.264 4.279 4.527 0.027 0.000 0.299 445 F C 2.199 177.786 175.800 -0.355 0.000 1.103 445 F CA 1.766 59.443 58.000 -0.539 0.000 1.228 445 F CB -0.589 37.721 39.000 -1.150 0.000 0.984 445 F HN -0.076 nan 8.300 nan 0.000 0.477 446 V N -1.647 117.919 119.914 -0.579 0.000 2.427 446 V HA -0.245 3.892 4.120 0.028 0.000 0.248 446 V C 2.451 178.372 176.094 -0.289 0.000 1.051 446 V CA 1.642 63.632 62.300 -0.517 0.000 1.048 446 V CB -1.954 29.742 31.823 -0.212 0.000 0.666 446 V HN 0.541 nan 8.190 nan 0.000 0.456 447 C N 0.365 119.545 119.300 -0.201 0.000 2.432 447 C HA -0.045 4.432 4.460 0.028 0.000 0.277 447 C C 2.783 177.698 174.990 -0.124 0.000 1.249 447 C CA 1.413 60.359 59.018 -0.120 0.000 1.725 447 C CB -1.248 26.443 27.740 -0.080 0.000 2.028 447 C HN 0.608 nan 8.230 nan 0.000 0.477 448 L N 0.586 121.707 121.223 -0.170 0.000 2.046 448 L HA -0.180 4.177 4.340 0.028 0.000 0.208 448 L C 2.643 179.434 176.870 -0.131 0.000 1.077 448 L CA 1.626 56.391 54.840 -0.124 0.000 0.747 448 L CB -0.705 41.291 42.059 -0.104 0.000 0.896 448 L HN 0.402 nan 8.230 nan 0.000 0.432 449 K N -0.154 120.079 120.400 -0.278 0.000 2.057 449 K HA -0.148 4.189 4.320 0.028 0.000 0.207 449 K C 2.226 178.867 176.600 0.068 0.000 1.049 449 K CA 1.610 57.766 56.287 -0.219 0.000 0.931 449 K CB 0.064 32.227 32.500 -0.562 0.000 0.714 449 K HN 0.119 nan 8.250 nan 0.000 0.440 450 S N 0.856 116.610 115.700 0.089 0.000 2.383 450 S HA -0.055 4.432 4.470 0.028 0.000 0.227 450 S C 1.814 176.432 174.600 0.031 0.000 1.026 450 S CA 1.003 59.261 58.200 0.096 0.000 0.981 450 S CB -0.181 63.020 63.200 0.001 0.000 0.818 450 S HN 0.262 nan 8.310 nan 0.000 0.472 451 I N 1.449 122.020 120.570 0.002 0.000 2.163 451 I HA -0.222 3.965 4.170 0.028 0.000 0.243 451 I C 2.024 178.148 176.117 0.011 0.000 1.085 451 I CA 1.264 62.563 61.300 -0.001 0.000 1.347 451 I CB -0.424 37.569 38.000 -0.011 0.000 1.044 451 I HN 0.263 nan 8.210 nan 0.000 0.408 452 I N 0.102 120.683 120.570 0.019 0.000 2.163 452 I HA -0.331 3.856 4.170 0.028 0.000 0.243 452 I C 2.565 178.714 176.117 0.053 0.000 1.085 452 I CA 1.282 62.596 61.300 0.024 0.000 1.347 452 I CB -0.399 37.613 38.000 0.019 0.000 1.044 452 I HN 0.253 nan 8.210 nan 0.000 0.408 453 L N 0.821 122.107 121.223 0.106 0.000 2.013 453 L HA -0.222 4.135 4.340 0.028 0.000 0.212 453 L C 2.229 179.169 176.870 0.116 0.000 1.073 453 L CA 2.023 56.937 54.840 0.123 0.000 0.753 453 L CB -0.488 41.622 42.059 0.085 0.000 0.890 453 L HN 0.155 nan 8.230 nan 0.000 0.432 454 L N -1.035 120.238 121.223 0.083 0.000 2.209 454 L HA -0.041 4.316 4.340 0.028 0.000 0.207 454 L C 2.147 179.047 176.870 0.050 0.000 1.094 454 L CA 1.091 55.985 54.840 0.090 0.000 0.790 454 L CB -0.487 41.595 42.059 0.038 0.000 0.932 454 L HN 0.397 nan 8.230 nan 0.000 0.447 455 N N -0.673 118.029 118.700 0.004 0.000 2.336 455 N HA -0.095 4.662 4.740 0.028 0.000 0.177 455 N C 1.877 177.330 175.510 -0.094 0.000 1.018 455 N CA 0.916 53.929 53.050 -0.063 0.000 0.878 455 N CB 0.214 38.655 38.487 -0.077 0.000 0.997 455 N HN -0.039 nan 8.380 nan 0.000 0.433 456 S N -1.117 114.552 115.700 -0.051 0.000 2.382 456 S HA -0.025 4.462 4.470 0.028 0.000 0.228 456 S C 1.585 176.135 174.600 -0.084 0.000 1.027 456 S CA 1.316 59.473 58.200 -0.072 0.000 0.991 456 S CB -0.529 62.646 63.200 -0.041 0.000 0.823 456 S HN 0.600 nan 8.310 nan 0.000 0.469 457 G N -0.132 108.625 108.800 -0.072 0.000 3.233 457 G HA2 0.152 4.129 3.960 0.028 0.000 0.234 457 G HA3 0.152 4.129 3.960 0.028 0.000 0.234 457 G C 1.016 175.912 174.900 -0.006 0.000 1.137 457 G CA -0.090 44.931 45.100 -0.131 0.000 0.763 457 G HN 0.366 nan 8.290 nan 0.000 0.549 458 V N -0.246 119.750 119.914 0.136 0.000 2.809 458 V HA 0.036 4.173 4.120 0.028 0.000 0.256 458 V C 1.668 178.124 176.094 0.603 0.000 1.080 458 V CA 0.991 63.550 62.300 0.431 0.000 1.102 458 V CB -0.469 31.513 31.823 0.265 0.000 0.705 458 V HN 0.632 nan 8.190 nan 0.000 0.475 459 Y N -0.168 120.231 120.300 0.165 0.000 2.466 459 Y HA 0.069 4.634 4.550 0.024 0.000 0.272 459 Y C 1.851 177.809 175.900 0.097 0.000 1.169 459 Y CA 0.283 58.470 58.100 0.145 0.000 1.285 459 Y CB 0.277 38.805 38.460 0.113 0.000 1.078 459 Y HN 0.480 nan 8.280 nan 0.000 0.523 460 T N -3.825 110.849 114.554 0.200 0.000 3.132 460 T HA 0.189 4.556 4.350 0.028 0.000 0.274 460 T C -0.140 174.492 174.700 -0.113 0.000 1.011 460 T CA -0.352 61.801 62.100 0.088 0.000 0.899 460 T CB -0.974 67.966 68.868 0.120 0.000 1.089 460 T HN 0.003 nan 8.240 nan 0.000 0.543 461 F N 2.549 122.511 119.950 0.021 0.000 2.541 461 F HA 0.406 4.953 4.527 0.033 0.000 0.347 461 F C -0.102 175.677 175.800 -0.035 0.000 1.242 461 F CA -0.959 56.980 58.000 -0.103 0.000 1.123 461 F CB 0.110 39.090 39.000 -0.035 0.000 1.354 461 F HN 0.060 nan 8.300 nan 0.000 0.621 462 L N 2.626 123.903 121.223 0.090 0.000 2.325 462 L HA 0.367 4.724 4.340 0.028 0.000 0.278 462 L C 0.334 177.233 176.870 0.050 0.000 1.023 462 L CA -0.852 54.027 54.840 0.066 0.000 0.811 462 L CB 1.715 43.798 42.059 0.041 0.000 1.249 462 L HN 0.467 nan 8.230 nan 0.000 0.431 463 S N 0.497 116.217 115.700 0.034 0.000 2.568 463 S HA 0.065 4.552 4.470 0.028 0.000 0.282 463 S C 1.347 175.952 174.600 0.008 0.000 1.338 463 S CA 0.088 58.296 58.200 0.013 0.000 1.045 463 S CB 0.517 63.720 63.200 0.005 0.000 0.873 463 S HN 0.735 nan 8.310 nan 0.000 0.516 464 S N 1.439 117.137 115.700 -0.004 0.000 2.359 464 S HA -0.079 4.408 4.470 0.028 0.000 0.224 464 S C 1.016 175.617 174.600 0.002 0.000 1.035 464 S CA 1.170 59.369 58.200 -0.002 0.000 1.018 464 S CB -1.022 62.169 63.200 -0.014 0.000 0.876 464 S HN 1.112 nan 8.310 nan 0.000 0.448 465 T N -0.021 114.531 114.554 -0.002 0.000 2.791 465 T HA 0.655 5.022 4.350 0.028 0.000 0.288 465 T C 0.199 174.899 174.700 0.001 0.000 0.999 465 T CA -0.373 61.727 62.100 0.000 0.000 0.952 465 T CB 0.455 69.322 68.868 -0.003 0.000 0.938 465 T HN 0.460 nan 8.240 nan 0.000 0.444 466 L N 1.953 123.179 121.223 0.004 0.000 1.988 466 L HA -0.162 4.195 4.340 0.028 0.000 0.490 466 L C 0.642 177.517 176.870 0.008 0.000 0.728 466 L CA 0.569 55.412 54.840 0.004 0.000 3.008 466 L CB -1.051 41.009 42.059 0.002 0.000 0.828 466 L HN 0.744 nan 8.230 nan 0.000 0.711 467 K N 1.286 121.693 120.400 0.011 0.000 3.096 467 K HA -0.132 4.205 4.320 0.028 0.000 0.266 467 K C 0.210 176.821 176.600 0.018 0.000 1.043 467 K CA 1.036 57.333 56.287 0.017 0.000 0.758 467 K CB -1.307 31.204 32.500 0.018 0.000 1.260 467 K HN 0.727 nan 8.250 nan 0.000 0.481 468 S N -0.773 114.936 115.700 0.015 0.000 2.562 468 S HA 0.381 4.868 4.470 0.028 0.000 0.275 468 S C 0.458 175.073 174.600 0.024 0.000 1.281 468 S CA -1.257 56.951 58.200 0.013 0.000 1.045 468 S CB 1.557 64.760 63.200 0.005 0.000 0.962 468 S HN 0.330 nan 8.310 nan 0.000 0.503 469 L N 2.255 123.491 121.223 0.022 0.000 2.584 469 L HA 0.056 4.413 4.340 0.028 0.000 0.272 469 L C 0.496 177.393 176.870 0.045 0.000 1.195 469 L CA 0.352 55.217 54.840 0.041 0.000 0.920 469 L CB 0.120 42.181 42.059 0.003 0.000 1.173 469 L HN 0.799 nan 8.230 nan 0.000 0.489 470 E N 4.162 124.410 120.200 0.080 0.000 2.354 470 E HA 0.047 4.414 4.350 0.028 0.000 0.269 470 E C -0.208 176.424 176.600 0.053 0.000 1.036 470 E CA -0.489 55.941 56.400 0.050 0.000 0.876 470 E CB 0.759 30.484 29.700 0.041 0.000 1.009 470 E HN 0.426 nan 8.360 nan 0.000 0.416 471 E N 3.368 123.582 120.200 0.022 0.000 2.290 471 E HA 0.036 4.403 4.350 0.028 0.000 0.277 471 E C -0.723 175.891 176.600 0.023 0.000 1.035 471 E CA -0.318 56.106 56.400 0.039 0.000 0.873 471 E CB 1.069 30.781 29.700 0.020 0.000 1.029 471 E HN 0.137 nan 8.360 nan 0.000 0.419 472 K N 3.848 124.298 120.400 0.085 0.000 2.877 472 K HA 0.177 4.514 4.320 0.028 0.000 0.176 472 K C -0.236 176.434 176.600 0.116 0.000 1.075 472 K CA -0.399 55.895 56.287 0.013 0.000 0.939 472 K CB 0.292 32.738 32.500 -0.091 0.000 1.237 472 K HN 0.360 nan 8.250 nan 0.000 0.607 473 D N -0.010 120.456 120.400 0.110 0.000 2.104 473 D HA -0.221 4.436 4.640 0.028 0.000 0.194 473 D C 1.402 177.776 176.300 0.123 0.000 0.994 473 D CA 1.390 55.469 54.000 0.131 0.000 0.830 473 D CB 0.080 40.927 40.800 0.079 0.000 0.959 473 D HN 0.611 nan 8.370 nan 0.000 0.452 474 H N 0.623 119.694 119.070 0.002 0.000 2.319 474 H HA -0.032 4.541 4.556 0.028 0.000 0.299 474 H C 2.201 177.520 175.328 -0.015 0.000 1.092 474 H CA 1.376 57.415 56.048 -0.015 0.000 1.302 474 H CB -0.407 29.326 29.762 -0.049 0.000 1.373 474 H HN 0.083 nan 8.280 nan 0.000 0.497 475 I N -0.097 120.406 120.570 -0.111 0.000 2.208 475 I HA -0.313 3.874 4.170 0.028 0.000 0.245 475 I C 2.155 178.156 176.117 -0.193 0.000 1.097 475 I CA 1.410 62.597 61.300 -0.189 0.000 1.363 475 I CB -0.411 37.499 38.000 -0.150 0.000 1.051 475 I HN 0.476 nan 8.210 nan 0.000 0.413 476 H N 0.423 119.486 119.070 -0.012 0.000 2.428 476 H HA -0.050 4.523 4.556 0.027 0.000 0.296 476 H C 2.403 177.714 175.328 -0.029 0.000 1.062 476 H CA 1.095 57.149 56.048 0.010 0.000 1.350 476 H CB -0.026 29.764 29.762 0.046 0.000 1.403 476 H HN 0.214 nan 8.280 nan 0.000 0.533 477 R N 0.075 120.596 120.500 0.035 0.000 2.066 477 R HA -0.079 4.278 4.340 0.028 0.000 0.232 477 R C 2.550 178.808 176.300 -0.071 0.000 1.131 477 R CA 0.896 56.985 56.100 -0.018 0.000 0.955 477 R CB -0.414 29.868 30.300 -0.030 0.000 0.851 477 R HN 0.043 nan 8.270 nan 0.000 0.432 478 V N 0.901 120.711 119.914 -0.174 0.000 2.343 478 V HA -0.235 3.902 4.120 0.028 0.000 0.247 478 V C 2.218 178.268 176.094 -0.073 0.000 1.051 478 V CA 1.682 63.888 62.300 -0.156 0.000 1.036 478 V CB -0.488 31.191 31.823 -0.240 0.000 0.654 478 V HN 0.275 nan 8.190 nan 0.000 0.451 479 L N -0.130 121.064 121.223 -0.048 0.000 2.042 479 L HA -0.228 4.129 4.340 0.028 0.000 0.210 479 L C 2.431 179.313 176.870 0.020 0.000 1.076 479 L CA 1.755 56.595 54.840 -0.000 0.000 0.749 479 L CB -0.751 41.332 42.059 0.040 0.000 0.893 479 L HN 0.340 nan 8.230 nan 0.000 0.432 480 D N -0.209 120.210 120.400 0.032 0.000 2.123 480 D HA -0.181 4.476 4.640 0.028 0.000 0.196 480 D C 2.225 178.529 176.300 0.008 0.000 0.992 480 D CA 0.988 55.005 54.000 0.028 0.000 0.833 480 D CB -0.097 40.721 40.800 0.031 0.000 0.954 480 D HN 0.104 nan 8.370 nan 0.000 0.455 481 K N 0.379 120.773 120.400 -0.010 0.000 2.097 481 K HA -0.067 4.270 4.320 0.028 0.000 0.206 481 K C 2.268 178.857 176.600 -0.018 0.000 1.049 481 K CA 0.496 56.771 56.287 -0.019 0.000 0.933 481 K CB -0.300 32.180 32.500 -0.034 0.000 0.717 481 K HN 0.274 nan 8.250 nan 0.000 0.442 482 I N 0.498 121.057 120.570 -0.018 0.000 2.315 482 I HA -0.228 3.959 4.170 0.028 0.000 0.248 482 I C 2.130 178.246 176.117 -0.002 0.000 1.117 482 I CA 1.045 62.335 61.300 -0.016 0.000 1.404 482 I CB -0.466 37.521 38.000 -0.022 0.000 1.071 482 I HN 0.100 nan 8.210 nan 0.000 0.419 483 T N 0.361 114.920 114.554 0.008 0.000 2.652 483 T HA -0.198 4.169 4.350 0.028 0.000 0.267 483 T C 1.516 176.230 174.700 0.024 0.000 1.039 483 T CA 1.754 63.865 62.100 0.019 0.000 1.153 483 T CB -0.352 68.531 68.868 0.027 0.000 0.863 483 T HN 0.309 nan 8.240 nan 0.000 0.428 484 D N 0.846 121.258 120.400 0.020 0.000 2.133 484 D HA -0.087 4.570 4.640 0.028 0.000 0.195 484 D C 2.323 178.650 176.300 0.044 0.000 0.997 484 D CA 1.333 55.349 54.000 0.027 0.000 0.840 484 D CB -0.681 40.124 40.800 0.008 0.000 0.947 484 D HN 0.350 nan 8.370 nan 0.000 0.452 485 T N 0.932 115.500 114.554 0.023 0.000 2.737 485 T HA -0.059 4.308 4.350 0.028 0.000 0.265 485 T C 2.255 177.005 174.700 0.082 0.000 1.038 485 T CA 0.461 62.583 62.100 0.036 0.000 1.144 485 T CB -0.308 68.558 68.868 -0.004 0.000 0.866 485 T HN 0.109 nan 8.240 nan 0.000 0.434 486 L N 0.560 121.808 121.223 0.042 0.000 2.012 486 L HA -0.103 4.254 4.340 0.028 0.000 0.210 486 L C 2.505 179.399 176.870 0.041 0.000 1.073 486 L CA 0.985 55.843 54.840 0.030 0.000 0.748 486 L CB -0.527 41.537 42.059 0.008 0.000 0.891 486 L HN 0.243 nan 8.230 nan 0.000 0.431 487 I N -0.497 120.104 120.570 0.052 0.000 2.208 487 I HA -0.339 3.848 4.170 0.028 0.000 0.245 487 I C 2.532 178.682 176.117 0.056 0.000 1.097 487 I CA 1.844 63.173 61.300 0.048 0.000 1.363 487 I CB -1.299 36.733 38.000 0.054 0.000 1.051 487 I HN 0.428 nan 8.210 nan 0.000 0.413 488 H N 0.958 120.026 119.070 -0.002 0.000 2.352 488 H HA -0.180 4.393 4.556 0.028 0.000 0.299 488 H C 2.051 177.376 175.328 -0.005 0.000 1.097 488 H CA 1.692 57.739 56.048 -0.003 0.000 1.311 488 H CB -0.030 29.731 29.762 -0.003 0.000 1.377 488 H HN 0.050 nan 8.280 nan 0.000 0.504 489 L N 0.162 121.374 121.223 -0.018 0.000 2.042 489 L HA -0.174 4.183 4.340 0.028 0.000 0.210 489 L C 2.533 179.339 176.870 -0.105 0.000 1.076 489 L CA 1.836 56.633 54.840 -0.071 0.000 0.749 489 L CB -0.892 41.181 42.059 0.023 0.000 0.893 489 L HN 0.509 nan 8.230 nan 0.000 0.432 490 M N -1.855 117.706 119.600 -0.065 0.000 2.132 490 M HA -0.147 4.350 4.480 0.028 0.000 0.263 490 M C 2.304 178.558 176.300 -0.077 0.000 1.065 490 M CA 1.617 56.882 55.300 -0.058 0.000 1.122 490 M CB -0.471 32.108 32.600 -0.036 0.000 1.365 490 M HN 0.275 nan 8.290 nan 0.000 0.411 491 A N 0.495 123.260 122.820 -0.091 0.000 1.902 491 A HA -0.206 4.131 4.320 0.028 0.000 0.217 491 A C 2.179 179.687 177.584 -0.126 0.000 1.181 491 A CA 1.881 53.862 52.037 -0.093 0.000 0.623 491 A CB -0.699 18.254 19.000 -0.079 0.000 0.818 491 A HN 0.439 nan 8.150 nan 0.000 0.443 492 K N -0.295 119.977 120.400 -0.213 0.000 2.147 492 K HA -0.065 4.272 4.320 0.028 0.000 0.205 492 K C 1.695 178.230 176.600 -0.109 0.000 1.049 492 K CA 1.150 57.317 56.287 -0.199 0.000 0.936 492 K CB -0.246 32.071 32.500 -0.305 0.000 0.722 492 K HN 0.392 nan 8.250 nan 0.000 0.446 493 A N -0.040 122.725 122.820 -0.092 0.000 2.238 493 A HA 0.204 4.541 4.320 0.028 0.000 0.208 493 A C 1.162 178.718 177.584 -0.047 0.000 1.177 493 A CA 0.794 52.797 52.037 -0.056 0.000 0.804 493 A CB -0.247 18.726 19.000 -0.046 0.000 0.823 493 A HN 0.531 nan 8.150 nan 0.000 0.482 494 G N -1.610 107.159 108.800 -0.052 0.000 2.157 494 G HA2 -0.180 3.797 3.960 0.028 0.000 0.248 494 G HA3 -0.180 3.797 3.960 0.028 0.000 0.248 494 G C -0.072 174.805 174.900 -0.040 0.000 0.979 494 G CA 0.123 45.198 45.100 -0.041 0.000 0.650 494 G HN 0.349 nan 8.290 nan 0.000 0.529 495 L N 2.274 123.469 121.223 -0.045 0.000 2.453 495 L HA 0.465 4.822 4.340 0.028 0.000 0.272 495 L C 1.738 178.579 176.870 -0.048 0.000 1.182 495 L CA 0.917 55.728 54.840 -0.047 0.000 0.858 495 L CB 0.574 42.602 42.059 -0.052 0.000 1.120 495 L HN 0.452 nan 8.230 nan 0.000 0.474 496 T N 0.052 114.575 114.554 -0.051 0.000 2.802 496 T HA 0.097 4.464 4.350 0.028 0.000 0.305 496 T C 1.227 175.891 174.700 -0.060 0.000 1.053 496 T CA -0.577 61.495 62.100 -0.048 0.000 1.058 496 T CB 0.461 69.300 68.868 -0.048 0.000 0.988 496 T HN 0.478 nan 8.240 nan 0.000 0.539 497 L N 0.781 121.981 121.223 -0.039 0.000 2.043 497 L HA -0.122 4.235 4.340 0.028 0.000 0.212 497 L C 2.921 179.739 176.870 -0.087 0.000 1.075 497 L CA 2.198 57.023 54.840 -0.024 0.000 0.752 497 L CB -1.192 40.877 42.059 0.016 0.000 0.891 497 L HN 0.983 nan 8.230 nan 0.000 0.432 498 Q N -1.170 118.544 119.800 -0.143 0.000 2.050 498 Q HA -0.262 4.095 4.340 0.028 0.000 0.202 498 Q C 2.183 177.870 176.000 -0.522 0.000 0.980 498 Q CA 1.914 57.485 55.803 -0.387 0.000 0.840 498 Q CB -0.173 28.460 28.738 -0.175 0.000 0.898 498 Q HN 0.670 nan 8.270 nan 0.000 0.424 499 Q N -0.132 119.517 119.800 -0.251 0.000 2.170 499 Q HA -0.214 4.143 4.340 0.028 0.000 0.203 499 Q C 2.123 178.021 176.000 -0.170 0.000 0.976 499 Q CA 1.546 57.238 55.803 -0.184 0.000 0.858 499 Q CB 0.037 28.712 28.738 -0.104 0.000 0.907 499 Q HN 0.507 nan 8.270 nan 0.000 0.433 500 Q N -0.353 119.355 119.800 -0.153 0.000 2.020 500 Q HA -0.198 4.159 4.340 0.028 0.000 0.202 500 Q C 2.187 178.168 176.000 -0.033 0.000 0.982 500 Q CA 1.656 57.416 55.803 -0.071 0.000 0.838 500 Q CB -0.252 28.469 28.738 -0.028 0.000 0.899 500 Q HN 0.712 nan 8.270 nan 0.000 0.423 501 H N -0.304 118.766 119.070 0.000 0.000 2.389 501 H HA -0.044 4.529 4.556 0.028 0.000 0.299 501 H C 1.654 176.983 175.328 0.002 0.000 1.081 501 H CA 1.016 57.066 56.048 0.003 0.000 1.345 501 H CB -0.047 29.718 29.762 0.005 0.000 1.393 501 H HN 0.303 nan 8.280 nan 0.000 0.520 502 Q N 0.747 120.488 119.800 -0.097 0.000 2.050 502 Q HA -0.118 4.239 4.340 0.028 0.000 0.202 502 Q C 2.620 178.624 176.000 0.007 0.000 0.980 502 Q CA 1.412 57.215 55.803 -0.001 0.000 0.840 502 Q CB -0.027 28.656 28.738 -0.091 0.000 0.898 502 Q HN 0.437 nan 8.270 nan 0.000 0.424 503 R N 0.444 120.929 120.500 -0.024 0.000 2.090 503 R HA -0.134 4.223 4.340 0.028 0.000 0.228 503 R C 2.272 178.575 176.300 0.005 0.000 1.110 503 R CA 0.686 56.778 56.100 -0.013 0.000 0.973 503 R CB -0.202 30.080 30.300 -0.029 0.000 0.869 503 R HN 0.199 nan 8.270 nan 0.000 0.440 504 L N 0.844 122.079 121.223 0.020 0.000 2.013 504 L HA -0.169 4.188 4.340 0.028 0.000 0.212 504 L C 2.231 179.122 176.870 0.036 0.000 1.073 504 L CA 2.353 57.211 54.840 0.030 0.000 0.753 504 L CB -0.707 41.383 42.059 0.051 0.000 0.890 504 L HN 0.246 nan 8.230 nan 0.000 0.432 505 A N -1.299 121.552 122.820 0.053 0.000 1.902 505 A HA -0.249 4.088 4.320 0.028 0.000 0.217 505 A C 2.169 179.776 177.584 0.038 0.000 1.181 505 A CA 1.748 53.814 52.037 0.050 0.000 0.623 505 A CB -0.592 18.447 19.000 0.065 0.000 0.818 505 A HN 0.676 nan 8.150 nan 0.000 0.443 506 Q N -0.330 119.489 119.800 0.031 0.000 2.096 506 Q HA -0.116 4.241 4.340 0.028 0.000 0.204 506 Q C 2.078 178.095 176.000 0.027 0.000 0.982 506 Q CA 1.580 57.398 55.803 0.025 0.000 0.850 506 Q CB -0.367 28.380 28.738 0.015 0.000 0.901 506 Q HN 0.678 nan 8.270 nan 0.000 0.422 507 L N 0.148 121.378 121.223 0.012 0.000 2.056 507 L HA -0.190 4.167 4.340 0.028 0.000 0.207 507 L C 2.266 179.151 176.870 0.025 0.000 1.078 507 L CA 0.960 55.801 54.840 0.001 0.000 0.749 507 L CB -0.391 41.652 42.059 -0.026 0.000 0.901 507 L HN 0.270 nan 8.230 nan 0.000 0.433 508 L N -0.624 120.616 121.223 0.027 0.000 2.141 508 L HA -0.183 4.174 4.340 0.028 0.000 0.209 508 L C 2.422 179.321 176.870 0.047 0.000 1.094 508 L CA 0.845 55.705 54.840 0.034 0.000 0.763 508 L CB -0.370 41.708 42.059 0.031 0.000 0.908 508 L HN 0.291 nan 8.230 nan 0.000 0.437 509 L N -0.344 120.909 121.223 0.050 0.000 2.275 509 L HA -0.181 4.177 4.340 0.028 0.000 0.215 509 L C 2.441 179.360 176.870 0.082 0.000 1.119 509 L CA 0.903 55.776 54.840 0.056 0.000 0.790 509 L CB -0.344 41.741 42.059 0.044 0.000 0.919 509 L HN 0.245 nan 8.230 nan 0.000 0.443 510 I N -0.021 120.610 120.570 0.101 0.000 2.248 510 I HA -0.344 3.843 4.170 0.028 0.000 0.248 510 I C 2.317 178.534 176.117 0.167 0.000 1.107 510 I CA 1.436 62.834 61.300 0.165 0.000 1.373 510 I CB -0.283 37.855 38.000 0.230 0.000 1.055 510 I HN 0.284 nan 8.210 nan 0.000 0.418 511 L N -0.222 121.070 121.223 0.114 0.000 2.275 511 L HA -0.180 4.177 4.340 0.028 0.000 0.215 511 L C 2.691 179.605 176.870 0.073 0.000 1.119 511 L CA 1.092 55.982 54.840 0.084 0.000 0.790 511 L CB -0.631 41.457 42.059 0.047 0.000 0.919 511 L HN 0.290 nan 8.230 nan 0.000 0.443 512 S N -0.912 114.839 115.700 0.085 0.000 2.368 512 S HA -0.245 4.242 4.470 0.028 0.000 0.224 512 S C 2.101 176.770 174.600 0.115 0.000 1.029 512 S CA 1.025 59.274 58.200 0.081 0.000 0.988 512 S CB -0.322 62.921 63.200 0.071 0.000 0.838 512 S HN 0.513 nan 8.310 nan 0.000 0.462 513 H N 0.426 119.521 119.070 0.042 0.000 2.389 513 H HA 0.027 4.601 4.556 0.030 0.000 0.299 513 H C 2.095 177.463 175.328 0.066 0.000 1.081 513 H CA 1.700 57.778 56.048 0.051 0.000 1.345 513 H CB -0.162 29.618 29.762 0.029 0.000 1.393 513 H HN 0.451 nan 8.280 nan 0.000 0.520 514 I N 0.422 121.029 120.570 0.061 0.000 2.226 514 I HA -0.265 3.922 4.170 0.028 0.000 0.245 514 I C 2.843 178.919 176.117 -0.069 0.000 1.100 514 I CA 1.165 62.452 61.300 -0.021 0.000 1.374 514 I CB -0.209 37.812 38.000 0.036 0.000 1.057 514 I HN 0.123 nan 8.210 nan 0.000 0.413 515 R N 0.483 120.967 120.500 -0.025 0.000 2.083 515 R HA -0.261 4.096 4.340 0.028 0.000 0.237 515 R C 2.396 178.664 176.300 -0.054 0.000 1.137 515 R CA 1.882 57.959 56.100 -0.039 0.000 0.951 515 R CB -0.660 29.639 30.300 -0.002 0.000 0.851 515 R HN 0.386 nan 8.270 nan 0.000 0.434 516 H N -0.335 118.657 119.070 -0.131 0.000 2.319 516 H HA -0.083 4.481 4.556 0.013 0.000 0.299 516 H C 1.829 177.040 175.328 -0.196 0.000 1.092 516 H CA 2.648 58.606 56.048 -0.150 0.000 1.302 516 H CB -0.086 29.575 29.762 -0.167 0.000 1.373 516 H HN 0.202 nan 8.280 nan 0.000 0.497 517 M N -1.092 118.357 119.600 -0.251 0.000 2.175 517 M HA -0.175 4.322 4.480 0.028 0.000 0.264 517 M C 2.646 178.795 176.300 -0.251 0.000 1.063 517 M CA 1.547 56.681 55.300 -0.277 0.000 1.119 517 M CB -0.250 32.193 32.600 -0.263 0.000 1.377 517 M HN 0.297 nan 8.290 nan 0.000 0.415 518 S N 0.899 116.455 115.700 -0.240 0.000 2.353 518 S HA -0.171 4.316 4.470 0.028 0.000 0.222 518 S C 1.664 176.090 174.600 -0.289 0.000 1.035 518 S CA 1.720 59.748 58.200 -0.287 0.000 1.025 518 S CB -0.308 62.722 63.200 -0.284 0.000 0.902 518 S HN 0.447 nan 8.310 nan 0.000 0.440 519 N N 1.398 119.950 118.700 -0.247 0.000 2.069 519 N HA -0.060 4.697 4.740 0.028 0.000 0.191 519 N C 1.743 177.127 175.510 -0.210 0.000 1.031 519 N CA 1.093 54.015 53.050 -0.213 0.000 0.852 519 N CB -0.377 38.004 38.487 -0.177 0.000 1.018 519 N HN 0.377 nan 8.380 nan 0.000 0.423 520 K N 0.507 120.744 120.400 -0.272 0.000 2.057 520 K HA 0.013 4.350 4.320 0.028 0.000 0.206 520 K C 2.067 178.608 176.600 -0.099 0.000 1.050 520 K CA 0.970 57.135 56.287 -0.203 0.000 0.935 520 K CB -0.859 31.477 32.500 -0.273 0.000 0.715 520 K HN 0.264 nan 8.250 nan 0.000 0.439 521 G N 1.016 109.741 108.800 -0.126 0.000 2.422 521 G HA2 -0.265 3.712 3.960 0.028 0.000 0.218 521 G HA3 -0.265 3.712 3.960 0.028 0.000 0.218 521 G C 1.624 176.510 174.900 -0.024 0.000 1.146 521 G CA 0.859 45.922 45.100 -0.062 0.000 0.769 521 G HN 0.192 nan 8.290 nan 0.000 0.547 522 M N 0.407 119.938 119.600 -0.115 0.000 2.132 522 M HA 0.057 4.554 4.480 0.028 0.000 0.263 522 M C 2.365 178.682 176.300 0.027 0.000 1.065 522 M CA 1.189 56.436 55.300 -0.087 0.000 1.122 522 M CB -0.155 32.299 32.600 -0.242 0.000 1.365 522 M HN 0.094 nan 8.290 nan 0.000 0.411 523 E N -0.992 119.214 120.200 0.010 0.000 2.110 523 E HA -0.248 4.119 4.350 0.028 0.000 0.193 523 E C 2.126 178.801 176.600 0.124 0.000 0.988 523 E CA 1.214 57.655 56.400 0.068 0.000 0.804 523 E CB -0.703 29.012 29.700 0.026 0.000 0.745 523 E HN 0.672 nan 8.360 nan 0.000 0.458 524 H N 0.548 119.633 119.070 0.025 0.000 2.357 524 H HA -0.094 4.477 4.556 0.024 0.000 0.301 524 H C 2.243 177.599 175.328 0.046 0.000 1.082 524 H CA 1.102 57.164 56.048 0.024 0.000 1.342 524 H CB 0.055 29.816 29.762 -0.002 0.000 1.389 524 H HN 0.089 nan 8.280 nan 0.000 0.511 525 L N 0.643 121.947 121.223 0.133 0.000 2.046 525 L HA -0.204 4.153 4.340 0.028 0.000 0.208 525 L C 2.353 179.268 176.870 0.075 0.000 1.077 525 L CA 1.681 56.584 54.840 0.106 0.000 0.747 525 L CB -1.272 40.894 42.059 0.178 0.000 0.896 525 L HN 0.225 nan 8.230 nan 0.000 0.432 526 Y N 0.089 120.384 120.300 -0.008 0.000 2.224 526 Y HA -0.264 4.306 4.550 0.034 0.000 0.289 526 Y C 2.876 178.745 175.900 -0.052 0.000 1.146 526 Y CA 1.760 59.853 58.100 -0.010 0.000 1.182 526 Y CB -0.513 37.953 38.460 0.009 0.000 0.983 526 Y HN 0.497 nan 8.280 nan 0.000 0.524 527 S N -0.450 115.220 115.700 -0.050 0.000 2.368 527 S HA -0.233 4.254 4.470 0.028 0.000 0.225 527 S C 1.986 176.454 174.600 -0.220 0.000 1.030 527 S CA 1.546 59.650 58.200 -0.160 0.000 0.999 527 S CB -0.554 62.553 63.200 -0.155 0.000 0.844 527 S HN 0.380 nan 8.310 nan 0.000 0.459 528 M N 2.082 121.534 119.600 -0.247 0.000 2.117 528 M HA 0.068 4.565 4.480 0.028 0.000 0.262 528 M C 1.218 177.432 176.300 -0.143 0.000 1.065 528 M CA 1.329 56.513 55.300 -0.194 0.000 1.114 528 M CB -1.447 31.052 32.600 -0.168 0.000 1.361 528 M HN 0.587 nan 8.290 nan 0.000 0.408 532 N N 0.598 119.248 118.700 -0.084 0.000 2.721 532 N HA -0.172 4.585 4.740 0.028 0.000 0.249 532 N C 0.575 176.055 175.510 -0.050 0.000 1.072 532 N CA 0.894 53.907 53.050 -0.061 0.000 0.710 532 N CB -1.516 36.943 38.487 -0.047 0.000 0.993 532 N HN 0.053 nan 8.380 nan 0.000 0.547 533 V N -1.517 118.362 119.914 -0.058 0.000 2.407 533 V HA -0.034 4.103 4.120 0.028 0.000 0.245 533 V C 1.089 177.165 176.094 -0.030 0.000 1.041 533 V CA 1.663 63.935 62.300 -0.045 0.000 1.040 533 V CB -0.049 31.739 31.823 -0.058 0.000 0.671 533 V HN 0.391 nan 8.190 nan 0.000 0.455 534 V N -2.492 117.403 119.914 -0.031 0.000 2.971 534 V HA 0.645 4.783 4.120 0.028 0.000 0.309 534 V C -3.035 173.050 176.094 -0.016 0.000 1.130 534 V CA -2.167 60.124 62.300 -0.015 0.000 0.964 534 V CB 1.779 33.598 31.823 -0.006 0.000 1.029 534 V HN 0.129 nan 8.190 nan 0.000 0.427 535 P HA 0.536 nan 4.420 nan 0.000 0.292 535 P C -0.871 176.429 177.300 -0.001 0.000 1.287 535 P CA -0.288 62.808 63.100 -0.008 0.000 0.800 535 P CB 1.420 33.118 31.700 -0.004 0.000 0.945 536 L N 1.996 123.218 121.223 -0.002 0.000 2.343 536 L HA 0.335 4.692 4.340 0.028 0.000 0.275 536 L C 1.332 178.199 176.870 -0.005 0.000 1.056 536 L CA -0.806 54.036 54.840 0.003 0.000 0.804 536 L CB 1.199 43.262 42.059 0.008 0.000 1.203 536 L HN 0.467 nan 8.230 nan 0.000 0.440 537 S N -0.226 115.470 115.700 -0.008 0.000 2.569 537 S HA -0.018 4.469 4.470 0.028 0.000 0.274 537 S C 0.582 175.166 174.600 -0.026 0.000 1.353 537 S CA -0.539 57.653 58.200 -0.014 0.000 1.023 537 S CB 0.814 64.004 63.200 -0.016 0.000 0.876 537 S HN 0.607 nan 8.310 nan 0.000 0.540 538 D N 0.486 120.872 120.400 -0.023 0.000 2.149 538 D HA -0.091 4.566 4.640 0.028 0.000 0.198 538 D C 1.714 177.984 176.300 -0.049 0.000 0.990 538 D CA 1.014 54.998 54.000 -0.027 0.000 0.839 538 D CB -0.431 40.358 40.800 -0.018 0.000 0.948 538 D HN 0.484 nan 8.370 nan 0.000 0.460 539 L N 0.342 121.528 121.223 -0.063 0.000 2.017 539 L HA -0.108 4.249 4.340 0.028 0.000 0.208 539 L C 2.042 178.807 176.870 -0.174 0.000 1.073 539 L CA 1.412 56.191 54.840 -0.102 0.000 0.745 539 L CB -0.803 41.201 42.059 -0.091 0.000 0.894 539 L HN 0.003 nan 8.230 nan 0.000 0.432 540 L N -0.827 120.296 121.223 -0.166 0.000 2.046 540 L HA -0.163 4.194 4.340 0.028 0.000 0.208 540 L C 2.392 179.168 176.870 -0.157 0.000 1.077 540 L CA 1.682 56.382 54.840 -0.234 0.000 0.747 540 L CB -0.674 41.312 42.059 -0.121 0.000 0.896 540 L HN 0.304 nan 8.230 nan 0.000 0.432 541 L N -0.878 120.304 121.223 -0.070 0.000 2.042 541 L HA -0.271 4.087 4.340 0.028 0.000 0.210 541 L C 2.481 179.341 176.870 -0.017 0.000 1.076 541 L CA 1.668 56.499 54.840 -0.014 0.000 0.749 541 L CB -0.508 41.549 42.059 -0.003 0.000 0.893 541 L HN 0.363 nan 8.230 nan 0.000 0.432 542 E N -0.700 119.465 120.200 -0.058 0.000 2.106 542 E HA -0.193 4.174 4.350 0.028 0.000 0.192 542 E C 2.270 178.824 176.600 -0.077 0.000 0.984 542 E CA 0.962 57.331 56.400 -0.051 0.000 0.806 542 E CB 0.008 29.674 29.700 -0.056 0.000 0.750 542 E HN 0.379 nan 8.360 nan 0.000 0.458 543 M N 0.122 119.594 119.600 -0.215 0.000 2.229 543 M HA -0.092 4.405 4.480 0.028 0.000 0.264 543 M C 2.251 178.568 176.300 0.027 0.000 1.063 543 M CA 0.902 55.990 55.300 -0.352 0.000 1.114 543 M CB -0.623 31.269 32.600 -1.181 0.000 1.387 543 M HN 0.152 nan 8.290 nan 0.000 0.420 544 L N 0.727 121.990 121.223 0.067 0.000 2.072 544 L HA -0.100 4.257 4.340 0.028 0.000 0.205 544 L C 1.573 178.573 176.870 0.217 0.000 1.079 544 L CA 1.900 56.891 54.840 0.252 0.000 0.752 544 L CB -0.857 41.340 42.059 0.229 0.000 0.906 544 L HN 0.200 nan 8.230 nan 0.000 0.436 545 D N -0.612 119.871 120.400 0.138 0.000 2.190 545 D HA -0.198 4.459 4.640 0.028 0.000 0.200 545 D C 2.133 178.483 176.300 0.083 0.000 0.992 545 D CA 1.277 55.337 54.000 0.101 0.000 0.854 545 D CB -0.031 40.809 40.800 0.066 0.000 0.936 545 D HN 0.456 nan 8.370 nan 0.000 0.462 546 A N -0.358 122.524 122.820 0.104 0.000 2.178 546 A HA -0.111 4.226 4.320 0.028 0.000 0.218 546 A C 0.839 178.370 177.584 -0.088 0.000 1.157 546 A CA 1.050 53.099 52.037 0.020 0.000 0.689 546 A CB -0.274 18.738 19.000 0.020 0.000 0.787 546 A HN 0.329 nan 8.150 nan 0.000 0.465 549 L N 0.000 121.065 121.223 -0.264 0.000 2.949 549 L HA 0.000 4.357 4.340 0.028 0.000 0.249 549 L CA 0.000 54.584 54.840 -0.426 0.000 0.813 549 L CB 0.000 41.513 42.059 -0.910 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502