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 2iuu_1_C DATA FIRST_RESID 315 DATA SEQUENCE LPPLSLLDPA EVKQKSYSPE SLEAMSRLLE IKLKEFGVEV SVDSVHPGPV DATA SEQUENCE ITRFEIQPAA GVKVSRISNL AKDLARSLAV ISVRVVEVIP GKTTVGIEIP DATA SEQUENCE NEDRQMVRFS EVLSSPEYDE HKSTVPLALG HDIGGRPIIT DLAKMPHLLV DATA SEQUENCE AGTTGSGKSV GVNAMLLSIL FKSTPSEARL IMIDPKMLEL SIYEGIPHLL DATA SEQUENCE CPVVTDMKEA ANALRWSVAE MERRYRLMAA MGVRNLAGFN RKVKDAEEAG DATA SEQUENCE TPLTDPLFRR ESPDDEPPQL STLPTIVVVV DEFADMMMIV GKKVEELIAR DATA SEQUENCE IAQKARAAGI HLILATQRPS VDVITGLIKA NIPTRIAFQV SSKIDSRTIL DATA SEQUENCE DQGGAEQLLG HGDMLYLPPG TGLPIRVHGA FVSDDEVHRV VEAWKLRGAP DATA SEQUENCE DYIEDILA 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 315 L HA 0.000 nan 4.340 nan 0.000 0.249 315 L C 0.000 176.731 176.870 -0.231 0.000 1.165 315 L CA 0.000 54.701 54.840 -0.232 0.000 0.813 315 L CB 0.000 42.080 42.059 0.034 0.000 0.961 316 P HA 0.103 nan 4.420 nan 0.000 0.263 316 P C -2.692 174.677 177.300 0.115 0.000 1.175 316 P CA -0.497 62.499 63.100 -0.172 0.000 0.761 316 P CB -0.448 31.072 31.700 -0.300 0.000 0.794 317 P HA 0.189 nan 4.420 nan 0.000 0.284 317 P C 0.928 178.211 177.300 -0.029 0.000 1.253 317 P CA -0.410 62.704 63.100 0.024 0.000 0.800 317 P CB 1.136 32.831 31.700 -0.008 0.000 0.961 318 L N 1.624 122.710 121.223 -0.229 0.000 2.642 318 L HA -0.118 4.221 4.340 -0.001 0.000 0.236 318 L C 1.978 178.722 176.870 -0.211 0.000 1.169 318 L CA 0.847 55.415 54.840 -0.454 0.000 0.851 318 L CB -0.810 40.999 42.059 -0.415 0.000 0.968 318 L HN 0.379 nan 8.230 nan 0.000 0.453 319 S N 0.070 115.714 115.700 -0.093 0.000 2.474 319 S HA -0.045 4.425 4.470 -0.001 0.000 0.235 319 S C 1.806 176.406 174.600 0.001 0.000 0.997 319 S CA 0.757 58.933 58.200 -0.040 0.000 0.949 319 S CB -0.127 63.060 63.200 -0.022 0.000 0.766 319 S HN 0.392 nan 8.310 nan 0.000 0.517 320 L N 0.856 122.106 121.223 0.044 0.000 2.465 320 L HA 0.133 4.473 4.340 -0.001 0.000 0.224 320 L C 0.367 177.304 176.870 0.111 0.000 1.145 320 L CA 0.460 55.360 54.840 0.101 0.000 0.834 320 L CB -0.368 41.801 42.059 0.184 0.000 0.944 320 L HN 0.218 nan 8.230 nan 0.000 0.451 321 L N 0.027 121.291 121.223 0.068 0.000 2.312 321 L HA 0.198 4.538 4.340 -0.001 0.000 0.281 321 L C -0.126 176.774 176.870 0.050 0.000 1.070 321 L CA -0.838 54.046 54.840 0.073 0.000 0.805 321 L CB 0.679 42.738 42.059 -0.001 0.000 1.174 321 L HN -0.006 nan 8.230 nan 0.000 0.434 322 D N 3.322 123.770 120.400 0.080 0.000 2.449 322 D HA 0.100 4.740 4.640 -0.001 0.000 0.236 322 D C -2.151 174.181 176.300 0.054 0.000 1.149 322 D CA -0.625 53.418 54.000 0.071 0.000 0.878 322 D CB 0.356 41.216 40.800 0.100 0.000 1.198 322 D HN 0.236 nan 8.370 nan 0.000 0.446 323 P HA 0.203 nan 4.420 nan 0.000 0.276 323 P C -0.946 176.378 177.300 0.041 0.000 1.244 323 P CA -0.503 62.614 63.100 0.028 0.000 0.801 323 P CB 0.572 32.284 31.700 0.020 0.000 1.006 324 A N 1.985 124.827 122.820 0.037 0.000 2.484 324 A HA 0.068 4.387 4.320 -0.001 0.000 0.268 324 A C 0.270 177.877 177.584 0.040 0.000 1.114 324 A CA -0.045 52.021 52.037 0.048 0.000 0.780 324 A CB -0.827 18.204 19.000 0.051 0.000 1.061 324 A HN 0.521 nan 8.150 nan 0.000 0.505 325 E N 1.504 121.728 120.200 0.040 0.000 2.418 325 E HA 0.176 4.526 4.350 -0.001 0.000 0.261 325 E C -0.182 176.432 176.600 0.023 0.000 1.070 325 E CA -0.481 55.935 56.400 0.026 0.000 0.931 325 E CB 0.516 30.226 29.700 0.016 0.000 0.954 325 E HN 0.442 nan 8.360 nan 0.000 0.439 326 V N 3.282 123.205 119.914 0.014 0.000 2.536 326 V HA -0.157 3.963 4.120 -0.001 0.000 0.287 326 V C 0.722 176.825 176.094 0.015 0.000 0.979 326 V CA 0.653 62.960 62.300 0.012 0.000 1.161 326 V CB -1.224 30.601 31.823 0.004 0.000 0.915 326 V HN 0.596 nan 8.190 nan 0.000 0.467 327 K N 4.378 124.792 120.400 0.023 0.000 2.081 327 K HA 0.090 4.410 4.320 -0.001 0.000 0.230 327 K C 0.332 176.945 176.600 0.021 0.000 1.199 327 K CA 0.130 56.435 56.287 0.031 0.000 1.130 327 K CB -0.074 32.451 32.500 0.042 0.000 1.386 327 K HN 0.691 nan 8.250 nan 0.000 0.280 328 Q N 3.880 123.686 119.800 0.009 0.000 2.815 328 Q HA -0.031 4.308 4.340 -0.001 0.000 0.235 328 Q C 0.081 176.072 176.000 -0.015 0.000 1.354 328 Q CA -0.356 55.441 55.803 -0.010 0.000 0.953 328 Q CB 0.319 29.043 28.738 -0.023 0.000 1.613 328 Q HN 0.609 nan 8.270 nan 0.000 0.572 329 K N 0.122 120.529 120.400 0.011 0.000 3.283 329 K HA 0.342 4.661 4.320 -0.001 0.000 0.249 329 K C -0.388 176.206 176.600 -0.011 0.000 1.008 329 K CA 0.569 56.887 56.287 0.053 0.000 1.687 329 K CB -0.856 31.719 32.500 0.125 0.000 2.788 329 K HN 0.511 nan 8.250 nan 0.000 0.849 330 S N -0.796 114.972 115.700 0.114 0.000 3.162 330 S HA -0.184 4.285 4.470 -0.001 0.000 0.840 330 S C -1.164 173.443 174.600 0.012 0.000 0.985 330 S CA 0.130 58.393 58.200 0.104 0.000 1.295 330 S CB -2.500 60.714 63.200 0.024 0.000 1.006 330 S HN 0.428 nan 8.310 nan 0.000 0.370 331 Y N 2.514 122.814 120.300 0.001 0.000 2.388 331 Y HA 0.538 5.088 4.550 -0.001 0.000 0.328 331 Y C 1.062 176.964 175.900 0.003 0.000 0.963 331 Y CA -0.457 57.648 58.100 0.007 0.000 1.240 331 Y CB 1.545 40.013 38.460 0.013 0.000 1.118 331 Y HN 1.036 nan 8.280 nan 0.000 0.484 332 S N 3.255 119.003 115.700 0.080 0.000 2.599 332 S HA -0.060 4.410 4.470 -0.001 0.000 0.303 332 S C -1.864 172.779 174.600 0.072 0.000 1.267 332 S CA -0.824 57.409 58.200 0.056 0.000 1.055 332 S CB 0.774 63.990 63.200 0.027 0.000 0.790 332 S HN 0.478 nan 8.310 nan 0.000 0.500 333 P HA -0.208 nan 4.420 nan 0.000 0.218 333 P C 1.336 178.662 177.300 0.043 0.000 1.146 333 P CA 1.849 64.970 63.100 0.035 0.000 0.820 333 P CB -0.062 31.649 31.700 0.019 0.000 0.778 334 E N -1.407 118.820 120.200 0.044 0.000 2.072 334 E HA -0.078 4.272 4.350 -0.001 0.000 0.190 334 E C 1.903 178.543 176.600 0.065 0.000 0.982 334 E CA 1.005 57.432 56.400 0.045 0.000 0.803 334 E CB -1.007 28.713 29.700 0.033 0.000 0.755 334 E HN 0.083 nan 8.360 nan 0.000 0.453 335 S N 1.482 117.232 115.700 0.083 0.000 2.353 335 S HA -0.106 4.364 4.470 -0.001 0.000 0.222 335 S C 2.039 176.729 174.600 0.149 0.000 1.035 335 S CA 1.148 59.418 58.200 0.117 0.000 1.025 335 S CB -0.357 62.935 63.200 0.153 0.000 0.902 335 S HN 0.204 nan 8.310 nan 0.000 0.440 336 L N 1.265 122.578 121.223 0.150 0.000 2.079 336 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 336 L C 2.739 179.705 176.870 0.159 0.000 1.081 336 L CA 1.322 56.249 54.840 0.146 0.000 0.752 336 L CB -0.522 41.563 42.059 0.044 0.000 0.896 336 L HN 0.364 nan 8.230 nan 0.000 0.433 337 E N 0.199 120.461 120.200 0.103 0.000 2.150 337 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 337 E C 2.160 178.815 176.600 0.091 0.000 0.985 337 E CA 1.077 57.531 56.400 0.089 0.000 0.814 337 E CB 0.171 29.903 29.700 0.054 0.000 0.752 337 E HN 0.472 nan 8.360 nan 0.000 0.466 338 A N 0.965 123.838 122.820 0.089 0.000 1.855 338 A HA -0.183 4.136 4.320 -0.001 0.000 0.215 338 A C 2.106 179.730 177.584 0.067 0.000 1.191 338 A CA 1.598 53.675 52.037 0.068 0.000 0.613 338 A CB -0.493 18.544 19.000 0.063 0.000 0.829 338 A HN 0.276 nan 8.150 nan 0.000 0.442 339 M N 0.458 120.120 119.600 0.103 0.000 2.149 339 M HA -0.099 4.381 4.480 -0.001 0.000 0.261 339 M C 2.100 178.389 176.300 -0.017 0.000 1.064 339 M CA 2.093 57.424 55.300 0.052 0.000 1.102 339 M CB -0.716 31.975 32.600 0.151 0.000 1.369 339 M HN 0.315 nan 8.290 nan 0.000 0.408 340 S N -0.038 115.748 115.700 0.142 0.000 2.359 340 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 340 S C 1.932 176.552 174.600 0.033 0.000 1.035 340 S CA 1.385 59.666 58.200 0.135 0.000 1.018 340 S CB -0.306 63.023 63.200 0.215 0.000 0.876 340 S HN 0.413 nan 8.310 nan 0.000 0.448 341 R N 1.185 121.706 120.500 0.034 0.000 2.092 341 R HA 0.191 4.530 4.340 -0.001 0.000 0.231 341 R C 2.165 178.459 176.300 -0.010 0.000 1.119 341 R CA 0.670 56.779 56.100 0.015 0.000 0.970 341 R CB -1.111 29.200 30.300 0.019 0.000 0.864 341 R HN 0.356 nan 8.270 nan 0.000 0.440 342 L N 0.019 121.228 121.223 -0.023 0.000 2.012 342 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 342 L C 2.164 178.999 176.870 -0.058 0.000 1.073 342 L CA 1.494 56.311 54.840 -0.038 0.000 0.748 342 L CB -0.394 41.640 42.059 -0.042 0.000 0.891 342 L HN 0.264 nan 8.230 nan 0.000 0.431 343 L N -0.172 120.984 121.223 -0.112 0.000 1.990 343 L HA -0.326 4.013 4.340 -0.001 0.000 0.213 343 L C 2.536 179.377 176.870 -0.047 0.000 1.072 343 L CA 1.830 56.593 54.840 -0.129 0.000 0.755 343 L CB -0.279 41.626 42.059 -0.256 0.000 0.889 343 L HN 0.369 nan 8.230 nan 0.000 0.432 344 E N -0.228 119.955 120.200 -0.029 0.000 2.049 344 E HA -0.287 4.063 4.350 -0.001 0.000 0.198 344 E C 2.144 178.744 176.600 0.000 0.000 1.007 344 E CA 1.611 58.011 56.400 0.000 0.000 0.809 344 E CB -0.091 29.614 29.700 0.009 0.000 0.749 344 E HN 0.418 nan 8.360 nan 0.000 0.450 345 I N 1.476 122.039 120.570 -0.012 0.000 2.127 345 I HA -0.273 3.897 4.170 -0.001 0.000 0.241 345 I C 2.161 178.258 176.117 -0.032 0.000 1.075 345 I CA 1.470 62.757 61.300 -0.022 0.000 1.334 345 I CB -1.067 36.916 38.000 -0.028 0.000 1.040 345 I HN 0.061 nan 8.210 nan 0.000 0.405 346 K N 0.692 121.081 120.400 -0.019 0.000 2.063 346 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 346 K C 2.261 178.918 176.600 0.095 0.000 1.048 346 K CA 1.098 57.384 56.287 -0.002 0.000 0.928 346 K CB -0.779 31.755 32.500 0.056 0.000 0.713 346 K HN 0.342 nan 8.250 nan 0.000 0.442 347 L N 1.030 122.328 121.223 0.126 0.000 2.083 347 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 347 L C 2.622 179.572 176.870 0.134 0.000 1.083 347 L CA 1.067 56.018 54.840 0.184 0.000 0.752 347 L CB -0.286 41.831 42.059 0.095 0.000 0.899 347 L HN 0.113 nan 8.230 nan 0.000 0.433 348 K N 0.524 120.952 120.400 0.048 0.000 2.097 348 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 348 K C 1.863 178.445 176.600 -0.030 0.000 1.050 348 K CA 1.400 57.696 56.287 0.015 0.000 0.938 348 K CB -0.036 32.461 32.500 -0.005 0.000 0.718 348 K HN 0.404 nan 8.250 nan 0.000 0.442 349 E N -0.750 119.380 120.200 -0.117 0.000 2.118 349 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 349 E C 0.754 177.171 176.600 -0.304 0.000 0.992 349 E CA 0.864 57.110 56.400 -0.258 0.000 0.804 349 E CB -0.052 29.399 29.700 -0.414 0.000 0.741 349 E HN 0.132 nan 8.360 nan 0.000 0.458 350 F N -0.614 119.332 119.950 -0.007 0.000 2.213 350 F HA 0.225 4.752 4.527 -0.000 0.000 0.297 350 F C 2.044 177.842 175.800 -0.004 0.000 1.094 350 F CA -0.212 57.785 58.000 -0.006 0.000 1.121 350 F CB -0.131 38.865 39.000 -0.007 0.000 1.622 350 F HN -0.129 nan 8.300 nan 0.000 0.521 351 G N -0.019 108.922 108.800 0.234 0.000 2.459 351 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.217 351 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.217 351 G C 0.475 175.427 174.900 0.085 0.000 1.183 351 G CA 0.949 46.119 45.100 0.116 0.000 0.776 351 G HN 0.502 nan 8.290 nan 0.000 0.552 352 V N -0.827 119.142 119.914 0.091 0.000 2.740 352 V HA 0.443 4.563 4.120 -0.001 0.000 0.303 352 V C -0.255 175.872 176.094 0.055 0.000 1.054 352 V CA -0.770 61.568 62.300 0.063 0.000 1.106 352 V CB 1.535 33.390 31.823 0.053 0.000 0.957 352 V HN 0.320 nan 8.190 nan 0.000 0.486 353 E N 3.720 123.943 120.200 0.039 0.000 2.129 353 E HA 0.632 4.981 4.350 -0.001 0.000 0.268 353 E C -1.433 175.186 176.600 0.030 0.000 0.900 353 E CA -0.476 55.943 56.400 0.031 0.000 0.755 353 E CB 1.945 31.659 29.700 0.024 0.000 1.117 353 E HN 0.812 nan 8.360 nan 0.000 0.410 354 V N 2.910 122.843 119.914 0.031 0.000 3.182 354 V HA 0.659 4.778 4.120 -0.001 0.000 0.308 354 V C -1.571 174.543 176.094 0.034 0.000 1.240 354 V CA -0.313 62.007 62.300 0.033 0.000 1.063 354 V CB 2.576 34.421 31.823 0.037 0.000 1.076 354 V HN 0.778 nan 8.190 nan 0.000 0.446 355 S N 1.666 117.390 115.700 0.039 0.000 2.548 355 S HA 0.695 5.165 4.470 -0.001 0.000 0.276 355 S C -1.012 173.624 174.600 0.059 0.000 1.129 355 S CA -0.648 57.578 58.200 0.043 0.000 0.931 355 S CB 1.380 64.601 63.200 0.035 0.000 1.068 355 S HN 0.944 nan 8.310 nan 0.000 0.480 356 V N 2.870 122.828 119.914 0.075 0.000 2.599 356 V HA 0.088 4.208 4.120 -0.001 0.000 0.300 356 V C 1.067 177.208 176.094 0.078 0.000 1.034 356 V CA 0.664 63.030 62.300 0.109 0.000 1.115 356 V CB 0.758 32.676 31.823 0.158 0.000 0.934 356 V HN 1.138 nan 8.190 nan 0.000 0.485 357 D N 1.928 122.375 120.400 0.078 0.000 2.380 357 D HA 0.121 4.760 4.640 -0.001 0.000 0.212 357 D C 0.429 176.745 176.300 0.028 0.000 1.021 357 D CA 0.941 54.973 54.000 0.053 0.000 0.884 357 D CB 0.513 41.351 40.800 0.063 0.000 1.001 357 D HN 0.763 nan 8.370 nan 0.000 0.506 358 S N -1.408 114.301 115.700 0.015 0.000 2.586 358 S HA 0.486 4.956 4.470 -0.001 0.000 0.277 358 S C -1.394 173.052 174.600 -0.256 0.000 1.131 358 S CA -1.092 57.036 58.200 -0.119 0.000 0.848 358 S CB 1.541 64.678 63.200 -0.105 0.000 1.091 358 S HN -0.114 nan 8.310 nan 0.000 0.453 359 V N 2.638 122.254 119.914 -0.496 0.000 2.604 359 V HA 0.588 4.708 4.120 -0.001 0.000 0.305 359 V C -0.988 174.647 176.094 -0.766 0.000 1.043 359 V CA -0.503 61.426 62.300 -0.619 0.000 0.888 359 V CB 1.725 33.219 31.823 -0.548 0.000 0.995 359 V HN 1.013 nan 8.190 nan 0.000 0.429 360 H N 4.622 123.495 119.070 -0.329 0.000 2.953 360 H HA 0.333 4.888 4.556 -0.001 0.000 0.290 360 H C -2.695 172.493 175.328 -0.233 0.000 1.113 360 H CA -1.522 54.401 56.048 -0.208 0.000 1.454 360 H CB 2.030 31.714 29.762 -0.130 0.000 1.525 360 H HN 0.447 nan 8.280 nan 0.000 0.505 361 P HA 0.314 nan 4.420 nan 0.000 0.276 361 P C 0.288 177.532 177.300 -0.093 0.000 1.244 361 P CA -0.126 62.851 63.100 -0.206 0.000 0.801 361 P CB 2.142 33.677 31.700 -0.274 0.000 1.006 362 G N 0.336 109.079 108.800 -0.095 0.000 2.721 362 G HA2 0.482 4.442 3.960 -0.001 0.000 0.296 362 G HA3 0.482 4.442 3.960 -0.001 0.000 0.296 362 G C -2.485 172.407 174.900 -0.013 0.000 1.383 362 G CA -1.009 44.084 45.100 -0.011 0.000 0.788 362 G HN 0.095 nan 8.290 nan 0.000 0.500 363 P HA 0.009 nan 4.420 nan 0.000 0.216 363 P C 1.526 178.778 177.300 -0.081 0.000 1.153 363 P CA 0.947 64.053 63.100 0.011 0.000 0.848 363 P CB 0.280 32.026 31.700 0.077 0.000 0.787 364 V N -1.088 118.665 119.914 -0.269 0.000 2.908 364 V HA 0.150 4.270 4.120 -0.001 0.000 0.240 364 V C 1.206 177.210 176.094 -0.150 0.000 1.117 364 V CA 0.560 62.670 62.300 -0.317 0.000 1.133 364 V CB -0.023 31.346 31.823 -0.755 0.000 0.857 364 V HN 0.023 nan 8.190 nan 0.000 0.478 365 I N -1.502 119.013 120.570 -0.092 0.000 3.239 365 I HA 0.649 4.819 4.170 -0.001 0.000 0.314 365 I C -1.071 175.045 176.117 -0.001 0.000 1.126 365 I CA -0.373 60.937 61.300 0.015 0.000 0.973 365 I CB 1.861 39.925 38.000 0.106 0.000 1.252 365 I HN -0.002 nan 8.210 nan 0.000 0.463 366 T N 3.197 117.767 114.554 0.027 0.000 2.841 366 T HA 0.446 4.796 4.350 -0.001 0.000 0.285 366 T C -0.405 174.315 174.700 0.034 0.000 0.991 366 T CA -0.482 61.581 62.100 -0.062 0.000 0.966 366 T CB 1.489 70.250 68.868 -0.179 0.000 0.962 366 T HN 0.696 nan 8.240 nan 0.000 0.438 367 R N 2.781 123.262 120.500 -0.032 0.000 2.265 367 R HA 0.486 4.826 4.340 -0.001 0.000 0.319 367 R C -1.416 174.868 176.300 -0.027 0.000 1.006 367 R CA -0.450 55.694 56.100 0.074 0.000 0.880 367 R CB 0.333 30.670 30.300 0.062 0.000 1.077 367 R HN 0.427 nan 8.270 nan 0.000 0.454 368 F N 3.172 123.176 119.950 0.091 0.000 2.347 368 F HA 0.278 4.805 4.527 -0.001 0.000 0.366 368 F C 0.087 175.940 175.800 0.089 0.000 1.107 368 F CA -0.646 57.402 58.000 0.080 0.000 1.058 368 F CB 1.640 40.665 39.000 0.040 0.000 1.236 368 F HN 0.415 nan 8.300 nan 0.000 0.456 369 E N 5.304 125.640 120.200 0.228 0.000 2.180 369 E HA 0.243 4.593 4.350 -0.001 0.000 0.283 369 E C -0.141 176.548 176.600 0.148 0.000 1.061 369 E CA -0.337 56.165 56.400 0.170 0.000 0.861 369 E CB 1.095 30.898 29.700 0.170 0.000 1.056 369 E HN 0.424 nan 8.360 nan 0.000 0.407 370 I N 0.310 120.954 120.570 0.124 0.000 2.607 370 I HA 0.396 4.566 4.170 -0.001 0.000 0.305 370 I C -0.617 175.541 176.117 0.068 0.000 0.995 370 I CA -1.185 60.174 61.300 0.098 0.000 1.148 370 I CB 1.637 39.690 38.000 0.088 0.000 1.323 370 I HN 0.349 nan 8.210 nan 0.000 0.461 371 Q N 6.243 126.077 119.800 0.057 0.000 2.400 371 Q HA 0.574 4.914 4.340 -0.001 0.000 0.255 371 Q C -2.667 173.355 176.000 0.037 0.000 1.008 371 Q CA -1.935 53.894 55.803 0.043 0.000 0.841 371 Q CB 1.270 30.031 28.738 0.039 0.000 1.220 371 Q HN 0.449 nan 8.270 nan 0.000 0.474 372 P HA 0.095 nan 4.420 nan 0.000 0.268 372 P C -0.882 176.432 177.300 0.025 0.000 1.204 372 P CA 0.089 63.206 63.100 0.028 0.000 0.768 372 P CB 0.802 32.517 31.700 0.025 0.000 0.842 373 A N 3.417 126.251 122.820 0.024 0.000 2.387 373 A HA 0.447 4.767 4.320 -0.001 0.000 0.251 373 A C 0.481 178.076 177.584 0.018 0.000 1.113 373 A CA 0.125 52.174 52.037 0.020 0.000 0.794 373 A CB -0.559 18.453 19.000 0.020 0.000 1.069 373 A HN 0.597 nan 8.150 nan 0.000 0.506 374 A N -0.953 121.876 122.820 0.015 0.000 2.511 374 A HA 0.475 4.795 4.320 -0.001 0.000 0.242 374 A C 1.653 179.245 177.584 0.013 0.000 1.069 374 A CA 0.838 52.883 52.037 0.013 0.000 0.763 374 A CB -0.988 18.019 19.000 0.012 0.000 1.001 374 A HN 2.741 nan 8.150 nan 0.000 0.498 375 G N 0.579 109.386 108.800 0.012 0.000 2.212 375 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.266 375 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.266 375 G C 0.639 175.546 174.900 0.012 0.000 0.978 375 G CA 0.679 45.786 45.100 0.011 0.000 0.632 375 G HN 2.302 nan 8.290 nan 0.000 0.537 376 V N 0.983 120.906 119.914 0.015 0.000 2.530 376 V HA 0.639 4.759 4.120 -0.001 0.000 0.282 376 V C 0.448 176.550 176.094 0.013 0.000 1.048 376 V CA -0.571 61.738 62.300 0.015 0.000 0.997 376 V CB 0.886 32.721 31.823 0.020 0.000 0.987 376 V HN 0.291 nan 8.190 nan 0.000 0.477 377 K N 4.566 124.972 120.400 0.011 0.000 2.205 377 K HA 0.374 4.693 4.320 -0.001 0.000 0.279 377 K C 1.043 177.648 176.600 0.007 0.000 1.027 377 K CA -0.456 55.836 56.287 0.008 0.000 0.932 377 K CB 1.858 34.361 32.500 0.006 0.000 1.032 377 K HN 0.620 nan 8.250 nan 0.000 0.466 378 V N 1.303 121.221 119.914 0.007 0.000 2.380 378 V HA -0.331 3.788 4.120 -0.001 0.000 0.251 378 V C 2.433 178.527 176.094 -0.000 0.000 1.063 378 V CA 2.334 64.637 62.300 0.006 0.000 1.055 378 V CB -1.036 30.791 31.823 0.006 0.000 0.657 378 V HN 0.994 nan 8.190 nan 0.000 0.455 379 S N 1.264 116.962 115.700 -0.002 0.000 2.374 379 S HA -0.336 4.134 4.470 -0.001 0.000 0.227 379 S C 2.056 176.649 174.600 -0.013 0.000 1.037 379 S CA 1.974 60.170 58.200 -0.007 0.000 1.024 379 S CB -0.634 62.562 63.200 -0.006 0.000 0.861 379 S HN 0.634 nan 8.310 nan 0.000 0.456 380 R N 0.580 121.075 120.500 -0.008 0.000 2.091 380 R HA -0.028 4.311 4.340 -0.001 0.000 0.238 380 R C 2.315 178.601 176.300 -0.023 0.000 1.136 380 R CA 1.694 57.787 56.100 -0.012 0.000 0.959 380 R CB -0.627 29.674 30.300 0.002 0.000 0.856 380 R HN 0.424 nan 8.270 nan 0.000 0.437 381 I N 0.718 121.280 120.570 -0.014 0.000 2.133 381 I HA -0.210 3.960 4.170 -0.001 0.000 0.238 381 I C 2.244 178.340 176.117 -0.035 0.000 1.074 381 I CA 1.424 62.713 61.300 -0.018 0.000 1.342 381 I CB -1.352 36.648 38.000 -0.000 0.000 1.053 381 I HN 0.064 nan 8.210 nan 0.000 0.404 382 S N 1.099 116.785 115.700 -0.025 0.000 2.365 382 S HA -0.236 4.234 4.470 -0.001 0.000 0.225 382 S C 1.726 176.299 174.600 -0.045 0.000 1.039 382 S CA 1.818 60.002 58.200 -0.028 0.000 1.033 382 S CB -0.774 62.416 63.200 -0.017 0.000 0.887 382 S HN 0.504 nan 8.310 nan 0.000 0.447 383 N N 1.284 119.955 118.700 -0.049 0.000 2.348 383 N HA -0.072 4.668 4.740 -0.001 0.000 0.185 383 N C 0.909 176.356 175.510 -0.104 0.000 1.019 383 N CA 0.899 53.911 53.050 -0.062 0.000 0.880 383 N CB -0.242 38.214 38.487 -0.051 0.000 0.965 383 N HN 0.473 nan 8.380 nan 0.000 0.437 384 L N -3.141 117.995 121.223 -0.144 0.000 3.141 384 L HA 0.634 4.973 4.340 -0.001 0.000 0.263 384 L C 0.914 177.647 176.870 -0.228 0.000 1.312 384 L CA -0.410 54.281 54.840 -0.249 0.000 1.012 384 L CB 0.362 42.160 42.059 -0.434 0.000 1.408 384 L HN -0.164 nan 8.230 nan 0.000 0.559 385 A N 0.637 123.378 122.820 -0.131 0.000 1.968 385 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 385 A C 2.284 179.818 177.584 -0.084 0.000 1.169 385 A CA 1.139 53.124 52.037 -0.088 0.000 0.638 385 A CB -0.042 18.930 19.000 -0.048 0.000 0.812 385 A HN 0.450 nan 8.150 nan 0.000 0.446 386 K N 0.505 120.849 120.400 -0.093 0.000 2.001 386 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 386 K C 1.550 178.101 176.600 -0.082 0.000 1.048 386 K CA 1.787 58.032 56.287 -0.069 0.000 0.932 386 K CB -0.236 32.227 32.500 -0.061 0.000 0.715 386 K HN 0.458 nan 8.250 nan 0.000 0.437 387 D N -0.051 120.251 120.400 -0.164 0.000 2.117 387 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 387 D C 1.843 178.081 176.300 -0.104 0.000 0.982 387 D CA 0.835 54.729 54.000 -0.175 0.000 0.828 387 D CB -0.095 40.445 40.800 -0.433 0.000 0.967 387 D HN 0.053 nan 8.370 nan 0.000 0.464 388 L N 1.519 122.626 121.223 -0.193 0.000 2.042 388 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 388 L C 2.242 179.129 176.870 0.029 0.000 1.076 388 L CA 1.824 56.658 54.840 -0.010 0.000 0.749 388 L CB -0.795 41.233 42.059 -0.052 0.000 0.893 388 L HN -0.062 nan 8.230 nan 0.000 0.432 389 A N -0.429 122.387 122.820 -0.008 0.000 1.908 389 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 389 A C 2.556 180.156 177.584 0.026 0.000 1.181 389 A CA 1.991 54.032 52.037 0.007 0.000 0.627 389 A CB -0.675 18.325 19.000 -0.000 0.000 0.818 389 A HN 0.544 nan 8.150 nan 0.000 0.445 390 R N 0.236 120.757 120.500 0.035 0.000 2.066 390 R HA -0.129 4.211 4.340 -0.001 0.000 0.232 390 R C 2.464 178.804 176.300 0.067 0.000 1.131 390 R CA 1.976 58.105 56.100 0.049 0.000 0.955 390 R CB -0.354 29.979 30.300 0.055 0.000 0.851 390 R HN 0.631 nan 8.270 nan 0.000 0.432 391 S N 0.128 115.895 115.700 0.111 0.000 2.442 391 S HA -0.088 4.381 4.470 -0.001 0.000 0.236 391 S C 1.757 176.391 174.600 0.057 0.000 1.007 391 S CA 0.927 59.191 58.200 0.107 0.000 0.965 391 S CB -0.174 63.142 63.200 0.194 0.000 0.773 391 S HN 0.401 nan 8.310 nan 0.000 0.504 392 L N 0.521 121.771 121.223 0.045 0.000 2.607 392 L HA 0.409 4.748 4.340 -0.001 0.000 0.228 392 L C 1.493 178.375 176.870 0.020 0.000 1.123 392 L CA 0.262 55.113 54.840 0.018 0.000 0.890 392 L CB -0.479 41.577 42.059 -0.004 0.000 1.103 392 L HN 0.466 nan 8.230 nan 0.000 0.468 393 A N 0.505 123.342 122.820 0.028 0.000 2.872 393 A HA -0.159 4.160 4.320 -0.001 0.000 0.273 393 A C 0.367 177.968 177.584 0.028 0.000 1.442 393 A CA 0.857 52.910 52.037 0.027 0.000 0.801 393 A CB -2.485 16.530 19.000 0.025 0.000 1.031 393 A HN 0.312 nan 8.150 nan 0.000 0.582 394 V N -3.080 116.850 119.914 0.027 0.000 2.815 394 V HA 0.738 4.858 4.120 -0.001 0.000 0.314 394 V C 1.393 177.504 176.094 0.028 0.000 1.064 394 V CA -0.283 62.035 62.300 0.031 0.000 0.952 394 V CB 1.682 33.524 31.823 0.032 0.000 1.020 394 V HN 0.733 nan 8.190 nan 0.000 0.439 395 I N 2.001 122.590 120.570 0.031 0.000 2.335 395 I HA -0.037 4.132 4.170 -0.001 0.000 0.251 395 I C 0.951 177.082 176.117 0.023 0.000 1.129 395 I CA 1.885 63.201 61.300 0.027 0.000 1.402 395 I CB 0.234 38.251 38.000 0.030 0.000 1.069 395 I HN 1.108 nan 8.210 nan 0.000 0.424 396 S N -1.796 113.920 115.700 0.027 0.000 2.615 396 S HA 0.529 4.999 4.470 -0.001 0.000 0.268 396 S C -1.023 173.593 174.600 0.028 0.000 1.146 396 S CA -0.840 57.373 58.200 0.022 0.000 0.818 396 S CB 1.985 65.200 63.200 0.025 0.000 1.111 396 S HN -0.065 nan 8.310 nan 0.000 0.465 397 V N 0.657 120.584 119.914 0.021 0.000 2.888 397 V HA 0.748 4.868 4.120 -0.001 0.000 0.309 397 V C -1.003 175.108 176.094 0.029 0.000 1.114 397 V CA -0.762 61.555 62.300 0.028 0.000 0.940 397 V CB 2.100 33.929 31.823 0.010 0.000 1.021 397 V HN 1.065 nan 8.190 nan 0.000 0.426 398 R N 4.537 125.064 120.500 0.046 0.000 2.265 398 R HA 0.674 5.014 4.340 -0.001 0.000 0.328 398 R C -1.593 174.731 176.300 0.040 0.000 0.969 398 R CA -0.403 55.722 56.100 0.042 0.000 0.832 398 R CB 1.582 31.915 30.300 0.054 0.000 1.139 398 R HN 0.550 nan 8.270 nan 0.000 0.457 399 V N 5.894 125.822 119.914 0.024 0.000 2.385 399 V HA 0.159 4.278 4.120 -0.001 0.000 0.269 399 V C -0.013 176.092 176.094 0.020 0.000 1.043 399 V CA -0.572 61.742 62.300 0.022 0.000 0.906 399 V CB 1.427 33.254 31.823 0.008 0.000 0.995 399 V HN 0.522 nan 8.190 nan 0.000 0.467 400 V N 5.553 125.483 119.914 0.026 0.000 2.284 400 V HA 0.177 4.297 4.120 -0.001 0.000 0.260 400 V C 1.326 177.428 176.094 0.014 0.000 1.084 400 V CA -0.116 62.194 62.300 0.017 0.000 0.894 400 V CB 0.479 32.312 31.823 0.017 0.000 1.119 400 V HN 0.953 nan 8.190 nan 0.000 0.484 401 E N 2.568 122.773 120.200 0.008 0.000 2.331 401 E HA -0.116 4.234 4.350 -0.001 0.000 0.199 401 E C 0.528 177.132 176.600 0.006 0.000 1.008 401 E CA 0.916 57.320 56.400 0.007 0.000 0.843 401 E CB 0.483 30.184 29.700 0.002 0.000 0.761 401 E HN 0.499 nan 8.360 nan 0.000 0.507 402 V N 0.707 120.623 119.914 0.003 0.000 2.733 402 V HA 0.362 4.481 4.120 -0.001 0.000 0.306 402 V C -1.587 174.505 176.094 -0.003 0.000 1.084 402 V CA -0.716 61.584 62.300 0.001 0.000 0.905 402 V CB 1.655 33.476 31.823 -0.003 0.000 1.010 402 V HN -0.046 nan 8.190 nan 0.000 0.424 403 I N 7.852 128.421 120.570 -0.002 0.000 2.390 403 I HA 0.414 4.584 4.170 -0.001 0.000 0.283 403 I C -2.326 173.787 176.117 -0.008 0.000 1.016 403 I CA -2.002 59.292 61.300 -0.009 0.000 1.151 403 I CB 2.061 40.057 38.000 -0.007 0.000 1.293 403 I HN 0.487 nan 8.210 nan 0.000 0.458 404 P HA -0.080 nan 4.420 nan 0.000 0.257 404 P C 1.017 178.313 177.300 -0.005 0.000 1.153 404 P CA 1.213 64.307 63.100 -0.009 0.000 0.762 404 P CB 0.415 32.108 31.700 -0.013 0.000 0.743 405 G N 2.716 111.515 108.800 -0.002 0.000 2.363 405 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.238 405 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.238 405 G C 0.178 175.081 174.900 0.006 0.000 1.062 405 G CA 0.130 45.231 45.100 0.002 0.000 0.629 405 G HN 0.556 nan 8.290 nan 0.000 0.514 406 K N 0.363 120.767 120.400 0.007 0.000 2.090 406 K HA 0.567 4.887 4.320 -0.001 0.000 0.249 406 K C 1.359 177.968 176.600 0.014 0.000 0.995 406 K CA 0.164 56.459 56.287 0.013 0.000 0.914 406 K CB 1.009 33.520 32.500 0.018 0.000 1.057 406 K HN 0.255 nan 8.250 nan 0.000 0.462 407 T N -3.094 111.471 114.554 0.018 0.000 3.145 407 T HA 0.013 4.362 4.350 -0.001 0.000 0.255 407 T C 0.655 175.369 174.700 0.023 0.000 1.039 407 T CA -0.450 61.660 62.100 0.017 0.000 0.928 407 T CB -0.418 68.461 68.868 0.017 0.000 1.029 407 T HN 0.651 nan 8.240 nan 0.000 0.554 408 T N -0.158 114.412 114.554 0.028 0.000 2.902 408 T HA 0.706 5.056 4.350 -0.001 0.000 0.280 408 T C -0.099 174.621 174.700 0.034 0.000 0.992 408 T CA -0.692 61.430 62.100 0.037 0.000 1.015 408 T CB 1.558 70.457 68.868 0.051 0.000 1.044 408 T HN 0.044 nan 8.240 nan 0.000 0.520 409 V N 0.162 120.102 119.914 0.042 0.000 2.919 409 V HA 0.819 4.938 4.120 -0.001 0.000 0.316 409 V C 0.715 176.844 176.094 0.058 0.000 1.077 409 V CA -0.732 61.592 62.300 0.040 0.000 0.977 409 V CB 2.015 33.859 31.823 0.035 0.000 1.039 409 V HN 1.290 nan 8.190 nan 0.000 0.441 410 G N 1.904 110.737 108.800 0.055 0.000 2.482 410 G HA2 0.771 4.731 3.960 -0.001 0.000 0.317 410 G HA3 0.771 4.731 3.960 -0.001 0.000 0.317 410 G C -1.269 173.685 174.900 0.091 0.000 1.241 410 G CA -0.515 44.633 45.100 0.081 0.000 0.967 410 G HN 0.554 nan 8.290 nan 0.000 0.482 411 I N 1.282 121.937 120.570 0.142 0.000 2.439 411 I HA 0.240 4.409 4.170 -0.001 0.000 0.285 411 I C -0.560 175.680 176.117 0.205 0.000 1.021 411 I CA -0.521 60.859 61.300 0.132 0.000 1.091 411 I CB 2.252 40.307 38.000 0.092 0.000 1.242 411 I HN 0.434 nan 8.210 nan 0.000 0.439 412 E N 7.318 127.608 120.200 0.149 0.000 2.081 412 E HA 0.478 4.828 4.350 -0.001 0.000 0.281 412 E C -0.765 175.924 176.600 0.149 0.000 0.986 412 E CA -0.363 56.137 56.400 0.166 0.000 0.796 412 E CB 1.636 31.410 29.700 0.123 0.000 1.085 412 E HN 0.458 nan 8.360 nan 0.000 0.398 413 I N 4.551 125.239 120.570 0.197 0.000 2.392 413 I HA 0.277 4.447 4.170 -0.001 0.000 0.295 413 I C -2.248 173.941 176.117 0.120 0.000 0.985 413 I CA -2.752 58.628 61.300 0.133 0.000 1.221 413 I CB 1.353 39.414 38.000 0.101 0.000 1.366 413 I HN 0.177 nan 8.210 nan 0.000 0.467 414 P HA 0.089 nan 4.420 nan 0.000 0.271 414 P C -0.945 176.399 177.300 0.073 0.000 1.226 414 P CA -0.069 63.073 63.100 0.070 0.000 0.765 414 P CB 0.166 31.904 31.700 0.064 0.000 0.835 415 N N 1.942 120.677 118.700 0.058 0.000 2.479 415 N HA -0.027 4.712 4.740 -0.001 0.000 0.257 415 N C 1.146 176.732 175.510 0.127 0.000 1.232 415 N CA -0.207 52.901 53.050 0.096 0.000 0.920 415 N CB 0.576 39.116 38.487 0.089 0.000 1.105 415 N HN 0.470 nan 8.380 nan 0.000 0.444 416 E N 0.538 120.841 120.200 0.172 0.000 2.085 416 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 416 E C -0.464 176.192 176.600 0.094 0.000 0.994 416 E CA 0.969 57.440 56.400 0.118 0.000 0.801 416 E CB 0.133 29.901 29.700 0.113 0.000 0.743 416 E HN 0.540 nan 8.360 nan 0.000 0.453 417 D N 0.734 121.206 120.400 0.120 0.000 2.461 417 D HA 0.098 4.738 4.640 -0.001 0.000 0.240 417 D C -0.541 175.811 176.300 0.088 0.000 1.094 417 D CA -0.211 53.834 54.000 0.075 0.000 0.868 417 D CB 1.007 41.832 40.800 0.041 0.000 1.062 417 D HN -0.012 nan 8.370 nan 0.000 0.530 418 R N 2.713 123.242 120.500 0.048 0.000 2.316 418 R HA 0.068 4.408 4.340 -0.001 0.000 0.314 418 R C 0.040 176.348 176.300 0.013 0.000 1.069 418 R CA -0.314 55.801 56.100 0.025 0.000 0.959 418 R CB 0.652 30.954 30.300 0.005 0.000 0.987 418 R HN 0.426 nan 8.270 nan 0.000 0.446 419 Q N 5.080 124.896 119.800 0.027 0.000 2.243 419 Q HA 0.208 4.548 4.340 -0.001 0.000 0.252 419 Q C -0.318 175.693 176.000 0.019 0.000 0.909 419 Q CA -0.602 55.217 55.803 0.026 0.000 0.922 419 Q CB 1.680 30.451 28.738 0.054 0.000 1.215 419 Q HN 0.637 nan 8.270 nan 0.000 0.427 420 M N 2.821 122.423 119.600 0.002 0.000 2.232 420 M HA 0.245 4.725 4.480 -0.001 0.000 0.321 420 M C -1.242 175.099 176.300 0.068 0.000 1.101 420 M CA -0.349 54.955 55.300 0.007 0.000 1.181 420 M CB 0.905 33.474 32.600 -0.052 0.000 1.432 420 M HN 0.635 nan 8.290 nan 0.000 0.457 421 V N 5.097 125.065 119.914 0.091 0.000 2.378 421 V HA 0.452 4.572 4.120 -0.001 0.000 0.288 421 V C -0.325 175.837 176.094 0.114 0.000 1.016 421 V CA -0.924 61.428 62.300 0.088 0.000 0.840 421 V CB 1.190 33.032 31.823 0.030 0.000 0.994 421 V HN 0.776 nan 8.190 nan 0.000 0.431 422 R N 2.796 123.364 120.500 0.113 0.000 2.357 422 R HA 0.327 4.667 4.340 -0.001 0.000 0.296 422 R C 1.032 177.428 176.300 0.160 0.000 1.052 422 R CA -0.701 55.496 56.100 0.163 0.000 0.988 422 R CB 0.397 30.777 30.300 0.132 0.000 1.025 422 R HN 0.757 nan 8.270 nan 0.000 0.469 423 F N 1.757 121.702 119.950 -0.008 0.000 2.120 423 F HA -0.349 4.177 4.527 -0.000 0.000 0.300 423 F C 2.174 177.921 175.800 -0.087 0.000 1.095 423 F CA 1.874 59.837 58.000 -0.062 0.000 1.249 423 F CB 0.229 39.202 39.000 -0.045 0.000 0.995 423 F HN 0.616 nan 8.300 nan 0.000 0.480 424 S N -0.573 115.092 115.700 -0.058 0.000 2.400 424 S HA -0.307 4.163 4.470 -0.001 0.000 0.232 424 S C 1.710 176.226 174.600 -0.139 0.000 1.025 424 S CA 1.524 59.611 58.200 -0.189 0.000 0.993 424 S CB -0.697 62.450 63.200 -0.088 0.000 0.808 424 S HN 0.656 nan 8.310 nan 0.000 0.478 425 E N 0.308 120.485 120.200 -0.040 0.000 2.338 425 E HA -0.037 4.312 4.350 -0.001 0.000 0.197 425 E C 1.428 178.053 176.600 0.042 0.000 1.007 425 E CA 0.822 57.241 56.400 0.033 0.000 0.849 425 E CB 0.066 29.826 29.700 0.100 0.000 0.774 425 E HN 0.536 nan 8.360 nan 0.000 0.506 426 V N 0.258 120.124 119.914 -0.080 0.000 2.581 426 V HA -0.080 4.039 4.120 -0.001 0.000 0.240 426 V C 2.050 178.037 176.094 -0.179 0.000 1.054 426 V CA 0.581 62.836 62.300 -0.075 0.000 1.076 426 V CB -0.126 31.640 31.823 -0.094 0.000 0.748 426 V HN 0.279 nan 8.190 nan 0.000 0.474 427 L N 1.423 122.371 121.223 -0.458 0.000 2.456 427 L HA -0.086 4.254 4.340 -0.001 0.000 0.224 427 L C 2.472 179.247 176.870 -0.160 0.000 1.148 427 L CA 1.410 55.887 54.840 -0.605 0.000 0.825 427 L CB -0.612 40.841 42.059 -1.010 0.000 0.937 427 L HN 0.537 nan 8.230 nan 0.000 0.450 428 S N -1.272 114.357 115.700 -0.119 0.000 2.489 428 S HA -0.051 4.419 4.470 -0.001 0.000 0.228 428 S C 1.219 175.838 174.600 0.032 0.000 0.995 428 S CA 0.139 58.318 58.200 -0.036 0.000 0.934 428 S CB -0.467 62.710 63.200 -0.039 0.000 0.771 428 S HN 0.480 nan 8.310 nan 0.000 0.522 429 S N 2.897 118.634 115.700 0.061 0.000 2.569 429 S HA 0.178 4.648 4.470 -0.001 0.000 0.274 429 S C -1.197 173.463 174.600 0.100 0.000 1.353 429 S CA -0.742 57.510 58.200 0.087 0.000 1.023 429 S CB 0.369 63.637 63.200 0.113 0.000 0.876 429 S HN 0.241 nan 8.310 nan 0.000 0.540 430 P HA -0.006 nan 4.420 nan 0.000 0.222 430 P C 0.767 178.108 177.300 0.068 0.000 1.153 430 P CA 0.909 64.041 63.100 0.054 0.000 0.798 430 P CB 0.030 31.750 31.700 0.033 0.000 0.796 431 E N -0.425 119.834 120.200 0.099 0.000 2.077 431 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 431 E C 2.115 178.831 176.600 0.192 0.000 0.989 431 E CA 1.244 57.719 56.400 0.124 0.000 0.800 431 E CB -1.225 28.561 29.700 0.143 0.000 0.746 431 E HN 0.320 nan 8.360 nan 0.000 0.452 432 Y N 1.479 121.832 120.300 0.088 0.000 2.243 432 Y HA -0.141 4.409 4.550 -0.001 0.000 0.293 432 Y C 1.955 177.902 175.900 0.078 0.000 1.124 432 Y CA 1.611 59.761 58.100 0.083 0.000 1.159 432 Y CB -0.067 38.398 38.460 0.008 0.000 1.008 432 Y HN 0.047 nan 8.280 nan 0.000 0.527 433 D N 0.373 120.774 120.400 0.000 0.000 2.104 433 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 433 D C 1.012 177.249 176.300 -0.105 0.000 0.994 433 D CA 1.825 55.775 54.000 -0.083 0.000 0.830 433 D CB -0.025 40.781 40.800 0.011 0.000 0.959 433 D HN 0.648 nan 8.370 nan 0.000 0.452 434 E N -0.518 119.654 120.200 -0.046 0.000 2.489 434 E HA -0.027 4.322 4.350 -0.001 0.000 0.193 434 E C 0.566 177.132 176.600 -0.057 0.000 1.057 434 E CA -0.263 56.109 56.400 -0.047 0.000 0.866 434 E CB 0.097 29.777 29.700 -0.035 0.000 0.916 434 E HN 0.325 nan 8.360 nan 0.000 0.500 435 H N 1.883 120.874 119.070 -0.132 0.000 2.964 435 H HA 0.026 4.581 4.556 -0.001 0.000 0.328 435 H C 0.786 176.056 175.328 -0.098 0.000 1.030 435 H CA 0.911 56.895 56.048 -0.108 0.000 1.445 435 H CB 0.921 30.604 29.762 -0.133 0.000 1.449 435 H HN -0.005 nan 8.280 nan 0.000 0.581 436 K N 2.900 123.273 120.400 -0.045 0.000 2.393 436 K HA 0.004 4.323 4.320 -0.001 0.000 0.193 436 K C 0.591 177.258 176.600 0.112 0.000 1.026 436 K CA -0.080 56.218 56.287 0.019 0.000 1.064 436 K CB 0.344 32.815 32.500 -0.048 0.000 0.833 436 K HN 0.329 nan 8.250 nan 0.000 0.521 437 S N -0.212 115.676 115.700 0.313 0.000 2.603 437 S HA 0.022 4.492 4.470 -0.001 0.000 0.268 437 S C 1.226 175.874 174.600 0.080 0.000 1.317 437 S CA -0.143 58.166 58.200 0.182 0.000 1.012 437 S CB 1.332 64.654 63.200 0.203 0.000 0.926 437 S HN 0.391 nan 8.310 nan 0.000 0.539 438 T N -0.002 114.576 114.554 0.039 0.000 3.067 438 T HA 0.068 4.418 4.350 -0.001 0.000 0.261 438 T C 0.674 175.381 174.700 0.011 0.000 1.110 438 T CA 0.735 62.856 62.100 0.035 0.000 1.113 438 T CB -0.477 68.416 68.868 0.042 0.000 0.917 438 T HN 0.871 nan 8.240 nan 0.000 0.499 439 V N -0.427 119.466 119.914 -0.035 0.000 2.468 439 V HA 0.513 4.633 4.120 -0.001 0.000 0.256 439 V C -3.091 172.943 176.094 -0.101 0.000 0.998 439 V CA -2.677 59.585 62.300 -0.062 0.000 1.114 439 V CB 0.492 32.247 31.823 -0.113 0.000 1.378 439 V HN 0.113 nan 8.190 nan 0.000 0.573 440 P HA 0.480 nan 4.420 nan 0.000 0.278 440 P C -0.781 176.491 177.300 -0.047 0.000 1.238 440 P CA -0.263 62.683 63.100 -0.256 0.000 0.794 440 P CB 2.252 33.683 31.700 -0.448 0.000 0.955 441 L N 1.922 123.106 121.223 -0.065 0.000 2.342 441 L HA 0.514 4.854 4.340 -0.001 0.000 0.276 441 L C 0.341 177.210 176.870 -0.001 0.000 0.997 441 L CA -0.971 53.863 54.840 -0.010 0.000 0.838 441 L CB 1.811 43.838 42.059 -0.053 0.000 1.224 441 L HN 0.353 nan 8.230 nan 0.000 0.416 442 A N 4.395 127.251 122.820 0.061 0.000 2.415 442 A HA 0.468 4.787 4.320 -0.001 0.000 0.309 442 A C 0.939 178.561 177.584 0.063 0.000 1.356 442 A CA -0.384 51.686 52.037 0.055 0.000 0.998 442 A CB 0.263 19.258 19.000 -0.007 0.000 1.145 442 A HN 0.876 nan 8.150 nan 0.000 0.545 443 L N 2.413 123.626 121.223 -0.017 0.000 2.095 443 L HA 0.254 4.593 4.340 -0.001 0.000 0.204 443 L C 1.568 178.446 176.870 0.014 0.000 1.080 443 L CA 1.176 55.993 54.840 -0.038 0.000 0.759 443 L CB -0.468 41.496 42.059 -0.159 0.000 0.914 443 L HN 0.868 nan 8.230 nan 0.000 0.439 444 G N -2.257 106.553 108.800 0.017 0.000 2.439 444 G HA2 0.065 4.025 3.960 -0.001 0.000 0.186 444 G HA3 0.065 4.025 3.960 -0.001 0.000 0.186 444 G C -1.529 173.397 174.900 0.044 0.000 1.260 444 G CA -0.765 44.328 45.100 -0.012 0.000 1.020 444 G HN -0.017 nan 8.290 nan 0.000 0.470 445 H N 1.353 120.492 119.070 0.116 0.000 2.529 445 H HA 0.583 5.139 4.556 -0.001 0.000 0.348 445 H C -0.313 175.057 175.328 0.070 0.000 1.152 445 H CA -0.195 55.918 56.048 0.108 0.000 1.202 445 H CB 1.584 31.437 29.762 0.151 0.000 1.562 445 H HN 0.784 nan 8.280 nan 0.000 0.515 446 D N 0.473 120.972 120.400 0.164 0.000 2.414 446 D HA -0.020 4.620 4.640 -0.001 0.000 0.251 446 D C 1.515 177.867 176.300 0.087 0.000 1.252 446 D CA -0.599 53.426 54.000 0.042 0.000 0.999 446 D CB 0.683 41.502 40.800 0.032 0.000 1.093 446 D HN 0.474 nan 8.370 nan 0.000 0.515 447 I N -3.502 117.084 120.570 0.027 0.000 2.761 447 I HA 0.086 4.255 4.170 -0.001 0.000 0.266 447 I C 1.563 177.768 176.117 0.147 0.000 1.239 447 I CA 1.486 62.895 61.300 0.182 0.000 1.451 447 I CB -0.846 37.223 38.000 0.115 0.000 1.096 447 I HN 0.426 nan 8.210 nan 0.000 0.465 448 G N -0.472 108.376 108.800 0.079 0.000 3.159 448 G HA2 0.434 4.393 3.960 -0.001 0.000 0.232 448 G HA3 0.434 4.393 3.960 -0.001 0.000 0.232 448 G C 1.224 176.132 174.900 0.013 0.000 1.116 448 G CA 0.156 45.280 45.100 0.040 0.000 0.767 448 G HN 0.887 nan 8.290 nan 0.000 0.547 449 G N 0.077 108.894 108.800 0.028 0.000 2.175 449 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.244 449 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.244 449 G C 0.517 175.192 174.900 -0.375 0.000 0.982 449 G CA -0.096 44.928 45.100 -0.127 0.000 0.641 449 G HN 0.643 nan 8.290 nan 0.000 0.527 450 R N 1.710 122.122 120.500 -0.147 0.000 2.441 450 R HA 0.475 4.814 4.340 -0.001 0.000 0.284 450 R C -2.255 174.072 176.300 0.045 0.000 1.070 450 R CA -1.399 54.639 56.100 -0.103 0.000 1.047 450 R CB 0.787 31.076 30.300 -0.018 0.000 1.016 450 R HN 0.187 nan 8.270 nan 0.000 0.477 451 P HA 0.054 nan 4.420 nan 0.000 0.276 451 P C -0.578 176.820 177.300 0.162 0.000 1.235 451 P CA 0.129 63.403 63.100 0.291 0.000 0.772 451 P CB 0.804 32.648 31.700 0.239 0.000 0.871 452 I N 5.553 126.204 120.570 0.136 0.000 2.330 452 I HA 0.280 4.449 4.170 -0.001 0.000 0.286 452 I C 0.357 176.495 176.117 0.035 0.000 1.025 452 I CA -0.738 60.602 61.300 0.065 0.000 1.197 452 I CB 0.584 38.594 38.000 0.017 0.000 1.358 452 I HN 0.232 nan 8.210 nan 0.000 0.467 453 I N 6.384 126.997 120.570 0.071 0.000 2.378 453 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 453 I C 0.698 176.856 176.117 0.067 0.000 0.992 453 I CA -0.058 61.293 61.300 0.085 0.000 1.154 453 I CB 1.971 40.091 38.000 0.199 0.000 1.315 453 I HN 0.584 nan 8.210 nan 0.000 0.448 454 T N 0.454 114.998 114.554 -0.018 0.000 2.910 454 T HA 0.609 4.958 4.350 -0.001 0.000 0.287 454 T C -0.957 173.723 174.700 -0.033 0.000 1.050 454 T CA -0.802 61.298 62.100 0.001 0.000 1.011 454 T CB 1.927 70.731 68.868 -0.106 0.000 1.195 454 T HN 0.353 nan 8.240 nan 0.000 0.540 455 D N 0.734 121.156 120.400 0.037 0.000 2.454 455 D HA 0.259 4.899 4.640 -0.001 0.000 0.247 455 D C 1.068 177.344 176.300 -0.039 0.000 1.129 455 D CA -0.750 53.250 54.000 0.001 0.000 0.877 455 D CB 0.973 41.860 40.800 0.144 0.000 1.082 455 D HN 0.563 nan 8.370 nan 0.000 0.537 456 L N 3.190 124.351 121.223 -0.103 0.000 2.051 456 L HA -0.245 4.095 4.340 -0.001 0.000 0.214 456 L C 1.855 178.566 176.870 -0.265 0.000 1.076 456 L CA 1.891 56.646 54.840 -0.142 0.000 0.758 456 L CB -0.139 41.821 42.059 -0.166 0.000 0.890 456 L HN 0.499 nan 8.230 nan 0.000 0.433 457 A N -0.857 121.730 122.820 -0.388 0.000 2.076 457 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 457 A C 2.004 179.531 177.584 -0.094 0.000 1.160 457 A CA 1.350 53.101 52.037 -0.477 0.000 0.653 457 A CB -0.226 18.599 19.000 -0.292 0.000 0.801 457 A HN 0.341 nan 8.150 nan 0.000 0.455 458 K N -1.057 119.318 120.400 -0.041 0.000 2.367 458 K HA 0.276 4.595 4.320 -0.001 0.000 0.194 458 K C 1.548 178.162 176.600 0.024 0.000 1.027 458 K CA 0.214 56.512 56.287 0.018 0.000 1.075 458 K CB -0.100 32.426 32.500 0.043 0.000 0.845 458 K HN 0.576 nan 8.250 nan 0.000 0.529 459 M N 1.175 120.782 119.600 0.011 0.000 2.099 459 M HA -0.089 4.391 4.480 -0.001 0.000 0.262 459 M C -0.829 175.486 176.300 0.025 0.000 1.067 459 M CA 1.827 57.148 55.300 0.036 0.000 1.124 459 M CB -0.777 31.854 32.600 0.052 0.000 1.353 459 M HN -0.145 nan 8.290 nan 0.000 0.410 460 P HA 0.176 nan 4.420 nan 0.000 0.278 460 P C -0.779 176.304 177.300 -0.361 0.000 1.502 460 P CA 0.531 63.559 63.100 -0.119 0.000 1.114 460 P CB 0.383 32.004 31.700 -0.131 0.000 1.541 461 H N -0.400 118.739 119.070 0.114 0.000 3.016 461 H HA 0.488 5.044 4.556 -0.000 0.000 0.362 461 H C -1.089 174.265 175.328 0.044 0.000 1.233 461 H CA -0.770 55.322 56.048 0.073 0.000 1.124 461 H CB 2.291 32.069 29.762 0.027 0.000 1.850 461 H HN -0.075 nan 8.280 nan 0.000 0.549 462 L N 1.854 123.167 121.223 0.149 0.000 2.410 462 L HA 0.442 4.782 4.340 -0.001 0.000 0.270 462 L C -1.518 175.377 176.870 0.043 0.000 0.983 462 L CA -0.417 54.476 54.840 0.088 0.000 0.822 462 L CB 1.700 43.805 42.059 0.078 0.000 1.285 462 L HN 0.480 nan 8.230 nan 0.000 0.409 463 L N 5.399 126.646 121.223 0.039 0.000 2.287 463 L HA 0.692 5.032 4.340 -0.001 0.000 0.287 463 L C -1.045 175.873 176.870 0.081 0.000 1.022 463 L CA -0.700 54.159 54.840 0.031 0.000 0.814 463 L CB 1.849 43.923 42.059 0.024 0.000 1.217 463 L HN 0.376 nan 8.230 nan 0.000 0.420 464 V N 3.124 123.116 119.914 0.130 0.000 2.487 464 V HA 0.808 4.928 4.120 -0.001 0.000 0.298 464 V C -0.157 176.058 176.094 0.202 0.000 1.028 464 V CA -0.519 61.870 62.300 0.150 0.000 0.860 464 V CB 1.589 33.517 31.823 0.175 0.000 0.991 464 V HN 0.814 nan 8.190 nan 0.000 0.427 465 A N 3.122 126.048 122.820 0.176 0.000 2.435 465 A HA 1.037 5.357 4.320 -0.001 0.000 0.304 465 A C -0.137 177.579 177.584 0.221 0.000 1.064 465 A CA -0.209 51.932 52.037 0.174 0.000 0.727 465 A CB 2.194 21.269 19.000 0.125 0.000 1.284 465 A HN 1.559 nan 8.150 nan 0.000 0.415 466 G N 0.762 109.674 108.800 0.186 0.000 2.617 466 G HA2 0.576 4.535 3.960 -0.001 0.000 0.305 466 G HA3 0.576 4.535 3.960 -0.001 0.000 0.305 466 G C -0.449 174.502 174.900 0.086 0.000 1.436 466 G CA 0.175 45.390 45.100 0.191 0.000 1.036 466 G HN 1.279 nan 8.290 nan 0.000 0.589 467 T N -0.623 113.965 114.554 0.057 0.000 2.748 467 T HA 0.514 4.864 4.350 -0.001 0.000 0.304 467 T C 1.274 175.974 174.700 -0.001 0.000 1.041 467 T CA 0.308 62.419 62.100 0.019 0.000 1.033 467 T CB 1.006 69.880 68.868 0.011 0.000 0.995 467 T HN 1.574 nan 8.240 nan 0.000 0.536 468 T N -1.463 113.084 114.554 -0.012 0.000 2.934 468 T HA 0.403 4.753 4.350 -0.001 0.000 0.306 468 T C 1.510 176.190 174.700 -0.034 0.000 1.042 468 T CA 0.134 62.220 62.100 -0.023 0.000 1.145 468 T CB -0.233 68.625 68.868 -0.018 0.000 0.982 468 T HN 1.953 nan 8.240 nan 0.000 0.544 469 G N 2.494 111.266 108.800 -0.048 0.000 2.194 469 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.236 469 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.236 469 G C 1.100 175.928 174.900 -0.120 0.000 0.987 469 G CA 0.736 45.792 45.100 -0.073 0.000 0.635 469 G HN 1.664 nan 8.290 nan 0.000 0.520 470 S N -0.264 115.380 115.700 -0.094 0.000 2.461 470 S HA 0.399 4.868 4.470 -0.001 0.000 0.228 470 S C 2.170 176.649 174.600 -0.201 0.000 1.005 470 S CA 1.517 59.667 58.200 -0.083 0.000 0.942 470 S CB 0.184 63.401 63.200 0.028 0.000 0.776 470 S HN 2.389 nan 8.310 nan 0.000 0.514 471 G N 1.501 110.132 108.800 -0.281 0.000 2.135 471 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.183 471 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.183 471 G C 0.561 174.962 174.900 -0.832 0.000 1.004 471 G CA 0.328 45.196 45.100 -0.386 0.000 0.677 471 G HN 0.480 nan 8.290 nan 0.000 0.512 472 K N 0.562 120.512 120.400 -0.749 0.000 2.026 472 K HA -0.031 4.289 4.320 -0.001 0.000 0.208 472 K C 2.521 178.958 176.600 -0.273 0.000 1.048 472 K CA 1.822 57.734 56.287 -0.624 0.000 0.929 472 K CB -0.295 32.124 32.500 -0.136 0.000 0.713 472 K HN 0.345 nan 8.250 nan 0.000 0.439 473 S N 0.645 116.238 115.700 -0.178 0.000 2.368 473 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 473 S C 1.993 176.525 174.600 -0.114 0.000 1.030 473 S CA 1.303 59.446 58.200 -0.094 0.000 0.999 473 S CB -0.183 62.981 63.200 -0.060 0.000 0.844 473 S HN 0.120 nan 8.310 nan 0.000 0.459 474 V N 1.707 121.522 119.914 -0.166 0.000 2.343 474 V HA -0.126 3.994 4.120 -0.001 0.000 0.247 474 V C 2.613 178.589 176.094 -0.196 0.000 1.051 474 V CA 1.897 64.081 62.300 -0.194 0.000 1.036 474 V CB -1.431 30.281 31.823 -0.186 0.000 0.654 474 V HN 0.597 nan 8.190 nan 0.000 0.451 475 G N -0.520 108.170 108.800 -0.184 0.000 2.448 475 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.219 475 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.219 475 G C 1.608 176.508 174.900 -0.000 0.000 1.127 475 G CA 1.147 46.234 45.100 -0.022 0.000 0.766 475 G HN 0.405 nan 8.290 nan 0.000 0.552 476 V N 1.217 121.121 119.914 -0.016 0.000 2.379 476 V HA -0.129 3.990 4.120 -0.001 0.000 0.245 476 V C 2.580 178.640 176.094 -0.056 0.000 1.044 476 V CA 1.534 63.828 62.300 -0.009 0.000 1.036 476 V CB -0.361 31.464 31.823 0.003 0.000 0.664 476 V HN 0.295 nan 8.190 nan 0.000 0.453 477 N N 0.738 119.398 118.700 -0.068 0.000 2.166 477 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 477 N C 1.898 177.306 175.510 -0.170 0.000 1.019 477 N CA 1.615 54.641 53.050 -0.041 0.000 0.856 477 N CB -0.364 38.088 38.487 -0.059 0.000 0.993 477 N HN 0.489 nan 8.380 nan 0.000 0.426 478 A N 1.024 123.649 122.820 -0.325 0.000 1.933 478 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 478 A C 2.332 179.771 177.584 -0.240 0.000 1.175 478 A CA 1.157 52.821 52.037 -0.622 0.000 0.628 478 A CB -0.425 18.220 19.000 -0.591 0.000 0.814 478 A HN 0.190 nan 8.150 nan 0.000 0.444 479 M N -0.715 118.820 119.600 -0.107 0.000 2.086 479 M HA -0.098 4.382 4.480 -0.001 0.000 0.261 479 M C 2.138 178.429 176.300 -0.014 0.000 1.067 479 M CA 1.447 56.730 55.300 -0.029 0.000 1.116 479 M CB -0.460 32.125 32.600 -0.025 0.000 1.348 479 M HN 0.376 nan 8.290 nan 0.000 0.407 480 L N -0.438 120.749 121.223 -0.060 0.000 2.046 480 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 480 L C 2.322 179.191 176.870 -0.002 0.000 1.077 480 L CA 0.802 55.583 54.840 -0.099 0.000 0.747 480 L CB -0.567 41.334 42.059 -0.264 0.000 0.896 480 L HN 0.267 nan 8.230 nan 0.000 0.432 481 L N -0.764 120.510 121.223 0.085 0.000 2.201 481 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 481 L C 2.641 179.723 176.870 0.354 0.000 1.105 481 L CA 1.363 56.316 54.840 0.189 0.000 0.775 481 L CB -0.650 41.620 42.059 0.352 0.000 0.913 481 L HN 0.094 nan 8.230 nan 0.000 0.440 482 S N -0.729 115.189 115.700 0.363 0.000 2.382 482 S HA -0.100 4.370 4.470 -0.001 0.000 0.228 482 S C 1.887 176.681 174.600 0.323 0.000 1.027 482 S CA 0.931 59.352 58.200 0.367 0.000 0.991 482 S CB -0.094 63.259 63.200 0.255 0.000 0.823 482 S HN 0.254 nan 8.310 nan 0.000 0.469 483 I N 1.517 122.183 120.570 0.159 0.000 2.162 483 I HA -0.058 4.112 4.170 -0.001 0.000 0.238 483 I C 2.114 178.285 176.117 0.091 0.000 1.076 483 I CA 1.175 62.526 61.300 0.084 0.000 1.353 483 I CB -1.527 36.452 38.000 -0.035 0.000 1.063 483 I HN 0.267 nan 8.210 nan 0.000 0.408 484 L N -0.458 120.754 121.223 -0.018 0.000 2.261 484 L HA -0.195 4.145 4.340 -0.001 0.000 0.216 484 L C 2.252 179.301 176.870 0.298 0.000 1.114 484 L CA 1.372 56.189 54.840 -0.039 0.000 0.777 484 L CB -0.553 41.407 42.059 -0.166 0.000 0.910 484 L HN 0.137 nan 8.230 nan 0.000 0.440 485 F N -0.760 119.390 119.950 0.332 0.000 2.765 485 F HA -0.014 4.513 4.527 -0.001 0.000 0.302 485 F C 2.291 178.269 175.800 0.298 0.000 1.111 485 F CA 0.212 58.402 58.000 0.315 0.000 1.359 485 F CB 0.356 39.505 39.000 0.249 0.000 1.097 485 F HN -0.048 nan 8.300 nan 0.000 0.577 486 K N -1.163 119.497 120.400 0.434 0.000 2.511 486 K HA 0.212 4.532 4.320 -0.001 0.000 0.209 486 K C 0.057 176.793 176.600 0.227 0.000 1.301 486 K CA 0.247 56.686 56.287 0.252 0.000 0.967 486 K CB 0.666 33.231 32.500 0.110 0.000 1.109 486 K HN -0.089 nan 8.250 nan 0.000 0.561 487 S N 0.421 116.281 115.700 0.266 0.000 2.536 487 S HA 0.298 4.767 4.470 -0.001 0.000 0.298 487 S C -0.622 174.180 174.600 0.336 0.000 1.083 487 S CA -0.804 57.538 58.200 0.236 0.000 0.995 487 S CB 1.881 65.167 63.200 0.143 0.000 1.058 487 S HN 0.351 nan 8.310 nan 0.000 0.488 488 T N -0.452 114.243 114.554 0.234 0.000 2.927 488 T HA 0.448 4.798 4.350 -0.001 0.000 0.281 488 T C -2.278 172.299 174.700 -0.205 0.000 0.998 488 T CA -2.085 60.082 62.100 0.112 0.000 1.019 488 T CB 0.853 69.830 68.868 0.183 0.000 1.061 488 T HN 0.150 nan 8.240 nan 0.000 0.518 489 P HA -0.102 nan 4.420 nan 0.000 0.220 489 P C 1.432 178.621 177.300 -0.185 0.000 1.144 489 P CA 1.230 63.987 63.100 -0.571 0.000 0.800 489 P CB -0.065 31.277 31.700 -0.598 0.000 0.772 490 S N -2.067 113.577 115.700 -0.094 0.000 2.558 490 S HA 0.061 4.531 4.470 -0.001 0.000 0.217 490 S C 1.478 176.089 174.600 0.019 0.000 0.975 490 S CA 0.368 58.557 58.200 -0.018 0.000 0.912 490 S CB -0.541 62.661 63.200 0.004 0.000 0.776 490 S HN 0.233 nan 8.310 nan 0.000 0.526 491 E N 0.836 121.050 120.200 0.023 0.000 2.372 491 E HA 0.488 4.838 4.350 -0.001 0.000 0.201 491 E C 0.294 176.930 176.600 0.059 0.000 0.938 491 E CA 0.376 56.808 56.400 0.053 0.000 0.944 491 E CB 0.870 30.611 29.700 0.069 0.000 0.937 491 E HN 0.538 nan 8.360 nan 0.000 0.495 492 A N 1.136 123.991 122.820 0.059 0.000 2.488 492 A HA 0.631 4.951 4.320 -0.001 0.000 0.295 492 A C -1.080 176.552 177.584 0.079 0.000 1.045 492 A CA -0.833 51.248 52.037 0.074 0.000 0.703 492 A CB 1.437 20.483 19.000 0.077 0.000 1.271 492 A HN -0.103 nan 8.150 nan 0.000 0.400 493 R N 0.851 121.390 120.500 0.065 0.000 2.803 493 R HA 0.803 5.142 4.340 -0.001 0.000 0.276 493 R C -1.295 175.031 176.300 0.042 0.000 0.978 493 R CA -0.683 55.450 56.100 0.054 0.000 0.939 493 R CB 1.598 31.929 30.300 0.051 0.000 1.179 493 R HN 0.704 nan 8.270 nan 0.000 0.472 494 L N 2.190 123.423 121.223 0.017 0.000 2.370 494 L HA 0.634 4.974 4.340 -0.001 0.000 0.266 494 L C -0.322 176.521 176.870 -0.044 0.000 1.002 494 L CA -0.783 54.045 54.840 -0.021 0.000 0.818 494 L CB 2.236 44.252 42.059 -0.072 0.000 1.325 494 L HN 0.393 nan 8.230 nan 0.000 0.418 495 I N 2.765 123.307 120.570 -0.046 0.000 2.439 495 I HA 0.394 4.564 4.170 -0.001 0.000 0.283 495 I C -0.714 175.362 176.117 -0.067 0.000 1.023 495 I CA -0.208 61.049 61.300 -0.072 0.000 1.100 495 I CB 1.794 39.766 38.000 -0.046 0.000 1.238 495 I HN 0.494 nan 8.210 nan 0.000 0.445 496 M N 7.402 126.950 119.600 -0.086 0.000 2.114 496 M HA 0.519 4.999 4.480 -0.001 0.000 0.332 496 M C -0.783 175.483 176.300 -0.056 0.000 1.014 496 M CA -0.423 54.830 55.300 -0.079 0.000 0.956 496 M CB 1.800 34.339 32.600 -0.102 0.000 1.551 496 M HN 0.379 nan 8.290 nan 0.000 0.427 497 I N 2.701 123.251 120.570 -0.032 0.000 2.330 497 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 497 I C -0.320 175.797 176.117 -0.000 0.000 1.001 497 I CA -0.230 61.061 61.300 -0.015 0.000 1.193 497 I CB 1.103 39.105 38.000 0.004 0.000 1.345 497 I HN 0.537 nan 8.210 nan 0.000 0.461 498 D N 9.078 129.477 120.400 -0.002 0.000 2.434 498 D HA 0.252 4.892 4.640 -0.001 0.000 0.275 498 D C -1.485 174.820 176.300 0.008 0.000 1.172 498 D CA -2.161 51.844 54.000 0.008 0.000 0.916 498 D CB 1.279 42.086 40.800 0.012 0.000 1.041 498 D HN 0.201 nan 8.370 nan 0.000 0.501 499 P HA -0.167 nan 4.420 nan 0.000 0.220 499 P C -0.355 176.946 177.300 0.003 0.000 1.144 499 P CA 0.823 63.927 63.100 0.007 0.000 0.800 499 P CB 0.266 31.972 31.700 0.009 0.000 0.772 500 K N 0.018 120.421 120.400 0.005 0.000 2.367 500 K HA 0.343 4.663 4.320 -0.001 0.000 0.263 500 K C 0.340 176.945 176.600 0.008 0.000 1.000 500 K CA -0.811 55.478 56.287 0.004 0.000 0.891 500 K CB 0.831 33.333 32.500 0.002 0.000 1.117 500 K HN -0.206 nan 8.250 nan 0.000 0.443 501 M N 3.335 122.939 119.600 0.007 0.000 2.886 501 M HA -0.080 4.399 4.480 -0.001 0.000 0.199 501 M C 0.857 177.166 176.300 0.016 0.000 1.044 501 M CA 0.730 56.037 55.300 0.011 0.000 1.095 501 M CB -0.757 31.847 32.600 0.008 0.000 1.746 501 M HN 0.618 nan 8.290 nan 0.000 0.491 502 L N -0.753 120.480 121.223 0.017 0.000 2.575 502 L HA 0.077 4.416 4.340 -0.001 0.000 0.188 502 L C 1.965 178.854 176.870 0.031 0.000 1.290 502 L CA 0.429 55.280 54.840 0.019 0.000 2.165 502 L CB -0.181 41.885 42.059 0.012 0.000 1.984 502 L HN 0.091 nan 8.230 nan 0.000 1.006 503 E N 0.693 120.913 120.200 0.033 0.000 2.095 503 E HA -0.284 4.066 4.350 -0.001 0.000 0.212 503 E C 2.016 178.678 176.600 0.104 0.000 1.044 503 E CA 1.948 58.379 56.400 0.052 0.000 0.857 503 E CB -0.654 29.069 29.700 0.038 0.000 0.764 503 E HN 0.524 nan 8.360 nan 0.000 0.462 504 L N 0.690 121.973 121.223 0.100 0.000 2.492 504 L HA 0.024 4.364 4.340 -0.001 0.000 0.223 504 L C 2.087 179.078 176.870 0.201 0.000 1.132 504 L CA 0.160 55.099 54.840 0.165 0.000 0.850 504 L CB -0.066 42.018 42.059 0.042 0.000 0.966 504 L HN -0.047 nan 8.230 nan 0.000 0.454 505 S N 0.364 116.132 115.700 0.115 0.000 2.500 505 S HA -0.092 4.378 4.470 -0.001 0.000 0.239 505 S C 1.851 176.506 174.600 0.092 0.000 0.989 505 S CA 0.619 58.873 58.200 0.090 0.000 0.951 505 S CB -0.134 63.097 63.200 0.051 0.000 0.759 505 S HN 0.324 nan 8.310 nan 0.000 0.523 506 I N 0.483 121.105 120.570 0.088 0.000 3.111 506 I HA -0.038 4.132 4.170 -0.001 0.000 0.272 506 I C 0.465 176.517 176.117 -0.108 0.000 1.268 506 I CA 1.124 62.410 61.300 -0.024 0.000 1.467 506 I CB -0.437 37.498 38.000 -0.110 0.000 1.087 506 I HN 0.292 nan 8.210 nan 0.000 0.467 507 Y N 0.802 121.106 120.300 0.007 0.000 2.457 507 Y HA 0.165 4.715 4.550 -0.001 0.000 0.263 507 Y C 0.864 176.774 175.900 0.017 0.000 1.164 507 Y CA -0.507 57.591 58.100 -0.003 0.000 1.274 507 Y CB -0.260 38.184 38.460 -0.027 0.000 1.097 507 Y HN 0.065 nan 8.280 nan 0.000 0.523 508 E N 0.551 120.843 120.200 0.153 0.000 2.502 508 E HA 0.203 4.553 4.350 -0.001 0.000 0.261 508 E C 1.367 178.044 176.600 0.128 0.000 0.974 508 E CA 1.275 57.755 56.400 0.133 0.000 0.936 508 E CB 0.128 29.888 29.700 0.100 0.000 0.926 508 E HN 0.526 nan 8.360 nan 0.000 0.459 509 G N 3.540 112.443 108.800 0.172 0.000 2.241 509 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.244 509 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.244 509 G C 0.594 175.548 174.900 0.090 0.000 0.998 509 G CA 0.117 45.285 45.100 0.113 0.000 0.621 509 G HN 0.859 nan 8.290 nan 0.000 0.519 510 I N -0.443 120.203 120.570 0.126 0.000 2.710 510 I HA 0.340 4.510 4.170 -0.001 0.000 0.286 510 I C -0.078 176.097 176.117 0.098 0.000 1.181 510 I CA -1.139 60.241 61.300 0.133 0.000 1.430 510 I CB 0.765 38.842 38.000 0.129 0.000 1.367 510 I HN -0.017 nan 8.210 nan 0.000 0.577 511 P HA -0.196 nan 4.420 nan 0.000 0.223 511 P C 0.884 178.091 177.300 -0.156 0.000 1.144 511 P CA 1.757 64.807 63.100 -0.082 0.000 0.783 511 P CB -0.166 31.463 31.700 -0.118 0.000 0.771 512 H N -0.640 118.305 119.070 -0.210 0.000 2.495 512 H HA 0.126 4.681 4.556 -0.001 0.000 0.287 512 H C 1.123 176.400 175.328 -0.084 0.000 1.033 512 H CA 0.022 55.953 56.048 -0.195 0.000 1.307 512 H CB -0.913 28.674 29.762 -0.293 0.000 1.401 512 H HN 0.119 nan 8.280 nan 0.000 0.555 513 L N 1.372 122.658 121.223 0.105 0.000 2.499 513 L HA -0.056 4.284 4.340 -0.001 0.000 0.273 513 L C 0.975 177.910 176.870 0.109 0.000 1.195 513 L CA 0.095 54.996 54.840 0.100 0.000 0.882 513 L CB 0.742 42.916 42.059 0.191 0.000 1.133 513 L HN 0.311 nan 8.230 nan 0.000 0.483 514 L N 3.432 124.640 121.223 -0.025 0.000 2.418 514 L HA 0.035 4.375 4.340 -0.001 0.000 0.218 514 L C 0.573 177.332 176.870 -0.184 0.000 1.125 514 L CA 0.169 54.949 54.840 -0.100 0.000 0.835 514 L CB -0.003 41.907 42.059 -0.248 0.000 0.953 514 L HN 0.830 nan 8.230 nan 0.000 0.454 515 C N -5.834 113.264 119.300 -0.338 0.000 3.295 515 C HA 0.549 5.008 4.460 -0.001 0.000 0.341 515 C C -2.789 171.637 174.990 -0.940 0.000 1.418 515 C CA -1.922 56.648 59.018 -0.747 0.000 1.240 515 C CB 0.970 28.414 27.740 -0.494 0.000 1.562 515 C HN -0.218 nan 8.230 nan 0.000 0.457 516 P HA 0.242 nan 4.420 nan 0.000 0.271 516 P C -0.474 176.667 177.300 -0.265 0.000 1.244 516 P CA -0.166 62.598 63.100 -0.560 0.000 0.793 516 P CB 0.303 31.782 31.700 -0.368 0.000 0.984 517 V N 1.989 121.833 119.914 -0.118 0.000 2.493 517 V HA -0.047 4.073 4.120 -0.001 0.000 0.292 517 V C 0.410 176.457 176.094 -0.079 0.000 1.016 517 V CA 0.165 62.423 62.300 -0.070 0.000 1.097 517 V CB -0.045 31.774 31.823 -0.006 0.000 0.947 517 V HN 0.202 nan 8.190 nan 0.000 0.479 518 V N 5.449 125.313 119.914 -0.083 0.000 2.446 518 V HA 0.057 4.177 4.120 -0.001 0.000 0.276 518 V C 1.163 177.234 176.094 -0.039 0.000 1.030 518 V CA 0.516 62.774 62.300 -0.070 0.000 1.033 518 V CB 0.524 32.306 31.823 -0.069 0.000 0.993 518 V HN 1.056 nan 8.190 nan 0.000 0.477 519 T N 1.767 116.300 114.554 -0.034 0.000 3.038 519 T HA 0.022 4.372 4.350 -0.001 0.000 0.244 519 T C 0.752 175.443 174.700 -0.015 0.000 1.016 519 T CA 0.161 62.250 62.100 -0.018 0.000 1.098 519 T CB 0.073 68.932 68.868 -0.015 0.000 0.954 519 T HN 0.822 nan 8.240 nan 0.000 0.469 520 D N 1.466 121.854 120.400 -0.020 0.000 2.312 520 D HA 0.047 4.687 4.640 -0.001 0.000 0.252 520 D C 0.962 177.255 176.300 -0.011 0.000 1.150 520 D CA -0.246 53.746 54.000 -0.015 0.000 0.870 520 D CB 1.096 41.885 40.800 -0.018 0.000 1.153 520 D HN -0.047 nan 8.370 nan 0.000 0.457 521 M N 3.643 123.240 119.600 -0.004 0.000 2.296 521 M HA -0.094 4.386 4.480 -0.001 0.000 0.265 521 M C 1.761 178.063 176.300 0.002 0.000 1.064 521 M CA 0.969 56.270 55.300 0.001 0.000 1.109 521 M CB -0.730 31.873 32.600 0.006 0.000 1.396 521 M HN 0.372 nan 8.290 nan 0.000 0.430 522 K N 0.482 120.882 120.400 -0.000 0.000 2.057 522 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 522 K C 1.916 178.515 176.600 -0.001 0.000 1.050 522 K CA 1.130 57.418 56.287 0.002 0.000 0.935 522 K CB -0.368 32.132 32.500 0.000 0.000 0.715 522 K HN 0.510 nan 8.250 nan 0.000 0.439 523 E N 0.489 120.683 120.200 -0.010 0.000 2.106 523 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 523 E C 1.976 178.565 176.600 -0.018 0.000 0.984 523 E CA 0.917 57.305 56.400 -0.020 0.000 0.806 523 E CB -0.067 29.610 29.700 -0.038 0.000 0.750 523 E HN 0.273 nan 8.360 nan 0.000 0.458 524 A N 1.538 124.350 122.820 -0.012 0.000 1.933 524 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 524 A C 2.395 179.987 177.584 0.013 0.000 1.175 524 A CA 1.655 53.689 52.037 -0.005 0.000 0.628 524 A CB -0.578 18.424 19.000 0.003 0.000 0.814 524 A HN 0.296 nan 8.150 nan 0.000 0.444 525 A N 0.337 123.166 122.820 0.016 0.000 1.933 525 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 525 A C 1.913 179.518 177.584 0.036 0.000 1.175 525 A CA 1.777 53.829 52.037 0.024 0.000 0.628 525 A CB -0.600 18.412 19.000 0.019 0.000 0.814 525 A HN 0.558 nan 8.150 nan 0.000 0.444 526 N N 0.507 119.226 118.700 0.033 0.000 2.188 526 N HA -0.085 4.655 4.740 -0.001 0.000 0.184 526 N C 1.871 177.439 175.510 0.096 0.000 1.018 526 N CA 1.480 54.563 53.050 0.055 0.000 0.858 526 N CB -0.601 37.907 38.487 0.034 0.000 0.989 526 N HN 0.468 nan 8.380 nan 0.000 0.426 527 A N 1.378 124.232 122.820 0.056 0.000 1.933 527 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 527 A C 2.359 180.045 177.584 0.171 0.000 1.175 527 A CA 0.893 52.976 52.037 0.076 0.000 0.628 527 A CB -0.641 18.352 19.000 -0.012 0.000 0.814 527 A HN 0.200 nan 8.150 nan 0.000 0.444 528 L N -1.465 119.820 121.223 0.104 0.000 2.056 528 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 528 L C 2.886 179.810 176.870 0.090 0.000 1.078 528 L CA 1.275 56.167 54.840 0.087 0.000 0.749 528 L CB -0.492 41.592 42.059 0.041 0.000 0.901 528 L HN 0.373 nan 8.230 nan 0.000 0.433 529 R N -0.867 119.688 120.500 0.091 0.000 2.081 529 R HA -0.234 4.105 4.340 -0.001 0.000 0.235 529 R C 2.123 178.479 176.300 0.093 0.000 1.131 529 R CA 2.017 58.158 56.100 0.069 0.000 0.960 529 R CB -0.483 29.855 30.300 0.063 0.000 0.856 529 R HN 0.389 nan 8.270 nan 0.000 0.436 530 W N 1.384 122.674 121.300 -0.017 0.000 2.338 530 W HA -0.209 4.450 4.660 -0.001 0.000 0.304 530 W C 2.088 178.597 176.519 -0.015 0.000 1.212 530 W CA 1.897 59.233 57.345 -0.015 0.000 1.264 530 W CB -0.198 29.252 29.460 -0.017 0.000 1.142 530 W HN -0.063 nan 8.180 nan 0.000 0.512 531 S N 0.181 115.997 115.700 0.195 0.000 2.382 531 S HA -0.215 4.255 4.470 -0.001 0.000 0.228 531 S C 1.801 176.306 174.600 -0.158 0.000 1.027 531 S CA 1.651 59.851 58.200 -0.000 0.000 0.991 531 S CB -0.867 62.421 63.200 0.146 0.000 0.823 531 S HN 0.176 nan 8.310 nan 0.000 0.469 532 V N 2.133 121.991 119.914 -0.093 0.000 2.343 532 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 532 V C 2.687 178.688 176.094 -0.156 0.000 1.051 532 V CA 1.690 63.932 62.300 -0.096 0.000 1.036 532 V CB -1.323 30.463 31.823 -0.060 0.000 0.654 532 V HN 0.545 nan 8.190 nan 0.000 0.451 533 A N 0.257 122.945 122.820 -0.221 0.000 1.877 533 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 533 A C 2.219 179.588 177.584 -0.359 0.000 1.186 533 A CA 2.031 53.912 52.037 -0.260 0.000 0.620 533 A CB -0.578 18.258 19.000 -0.274 0.000 0.822 533 A HN 0.542 nan 8.150 nan 0.000 0.443 534 E N -0.130 119.692 120.200 -0.629 0.000 2.160 534 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 534 E C 1.906 178.295 176.600 -0.351 0.000 0.991 534 E CA 1.700 57.708 56.400 -0.654 0.000 0.810 534 E CB -0.415 28.588 29.700 -1.162 0.000 0.742 534 E HN 0.629 nan 8.360 nan 0.000 0.466 535 M N -0.073 119.378 119.600 -0.249 0.000 2.099 535 M HA -0.139 4.341 4.480 -0.001 0.000 0.262 535 M C 1.592 177.914 176.300 0.036 0.000 1.067 535 M CA 1.683 56.929 55.300 -0.089 0.000 1.124 535 M CB -0.055 32.537 32.600 -0.014 0.000 1.353 535 M HN 0.001 nan 8.290 nan 0.000 0.410 536 E N 0.360 120.555 120.200 -0.008 0.000 2.077 536 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 536 E C 2.061 178.662 176.600 0.001 0.000 0.989 536 E CA 1.272 57.688 56.400 0.026 0.000 0.800 536 E CB -0.621 29.053 29.700 -0.044 0.000 0.746 536 E HN 0.601 nan 8.360 nan 0.000 0.452 537 R N 1.199 121.647 120.500 -0.087 0.000 2.096 537 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 537 R C 2.298 178.526 176.300 -0.121 0.000 1.127 537 R CA 1.138 57.178 56.100 -0.101 0.000 0.968 537 R CB 0.015 30.228 30.300 -0.145 0.000 0.861 537 R HN 0.054 nan 8.270 nan 0.000 0.440 538 R N -0.867 119.524 120.500 -0.182 0.000 2.075 538 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 538 R C 2.197 178.336 176.300 -0.268 0.000 1.126 538 R CA 1.705 57.629 56.100 -0.294 0.000 0.963 538 R CB -0.462 29.610 30.300 -0.381 0.000 0.858 538 R HN 0.323 nan 8.270 nan 0.000 0.435 539 Y N 0.642 120.867 120.300 -0.125 0.000 2.181 539 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 539 Y C 2.704 178.566 175.900 -0.063 0.000 1.146 539 Y CA 1.415 59.465 58.100 -0.084 0.000 1.164 539 Y CB -0.104 38.313 38.460 -0.072 0.000 0.982 539 Y HN -0.025 nan 8.280 nan 0.000 0.515 540 R N 0.016 120.563 120.500 0.077 0.000 2.083 540 R HA -0.205 4.135 4.340 -0.001 0.000 0.237 540 R C 2.293 178.603 176.300 0.017 0.000 1.137 540 R CA 1.542 57.665 56.100 0.038 0.000 0.951 540 R CB -0.609 29.697 30.300 0.011 0.000 0.851 540 R HN 0.374 nan 8.270 nan 0.000 0.434 541 L N 0.334 121.540 121.223 -0.028 0.000 1.970 541 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 541 L C 2.398 179.285 176.870 0.028 0.000 1.071 541 L CA 1.596 56.424 54.840 -0.020 0.000 0.751 541 L CB -0.145 41.832 42.059 -0.138 0.000 0.889 541 L HN 0.318 nan 8.230 nan 0.000 0.432 542 M N -1.039 118.544 119.600 -0.028 0.000 2.202 542 M HA -0.226 4.254 4.480 -0.001 0.000 0.262 542 M C 2.325 178.667 176.300 0.069 0.000 1.063 542 M CA 1.694 57.019 55.300 0.042 0.000 1.097 542 M CB -0.562 32.011 32.600 -0.046 0.000 1.382 542 M HN 0.418 nan 8.290 nan 0.000 0.413 543 A N 0.657 123.514 122.820 0.062 0.000 1.858 543 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 543 A C 2.408 180.027 177.584 0.058 0.000 1.190 543 A CA 2.053 54.129 52.037 0.065 0.000 0.617 543 A CB -1.048 17.990 19.000 0.063 0.000 0.827 543 A HN 0.498 nan 8.150 nan 0.000 0.443 544 A N -0.914 121.941 122.820 0.059 0.000 1.978 544 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 544 A C 2.082 179.706 177.584 0.067 0.000 1.170 544 A CA 1.898 53.970 52.037 0.058 0.000 0.636 544 A CB -0.468 18.569 19.000 0.062 0.000 0.810 544 A HN 0.489 nan 8.150 nan 0.000 0.448 545 M N -1.678 117.976 119.600 0.090 0.000 2.506 545 M HA 0.133 4.613 4.480 -0.001 0.000 0.260 545 M C 1.441 177.779 176.300 0.064 0.000 1.104 545 M CA 1.057 56.412 55.300 0.091 0.000 1.112 545 M CB -0.929 31.770 32.600 0.164 0.000 1.401 545 M HN 0.777 nan 8.290 nan 0.000 0.473 546 G N 1.696 110.533 108.800 0.061 0.000 2.182 546 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.248 546 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.248 546 G C -0.164 174.766 174.900 0.050 0.000 1.042 546 G CA 0.010 45.138 45.100 0.047 0.000 0.775 546 G HN 0.347 nan 8.290 nan 0.000 0.501 547 V N -0.656 119.299 119.914 0.069 0.000 2.815 547 V HA 0.533 4.653 4.120 -0.001 0.000 0.314 547 V C 1.407 177.538 176.094 0.061 0.000 1.064 547 V CA -0.733 61.609 62.300 0.071 0.000 0.952 547 V CB 1.789 33.681 31.823 0.116 0.000 1.020 547 V HN 0.318 nan 8.190 nan 0.000 0.439 548 R N 1.615 122.146 120.500 0.052 0.000 2.223 548 R HA 0.199 4.538 4.340 -0.001 0.000 0.198 548 R C -0.117 176.200 176.300 0.027 0.000 0.984 548 R CA 0.558 56.687 56.100 0.048 0.000 1.018 548 R CB 0.174 30.502 30.300 0.046 0.000 0.945 548 R HN 0.950 nan 8.270 nan 0.000 0.479 549 N N -2.457 116.253 118.700 0.017 0.000 3.227 549 N HA -0.031 4.708 4.740 -0.001 0.000 0.241 549 N C -0.014 175.503 175.510 0.012 0.000 1.480 549 N CA -0.694 52.342 53.050 -0.024 0.000 0.886 549 N CB 0.311 38.800 38.487 0.004 0.000 1.406 549 N HN -0.209 nan 8.380 nan 0.000 0.514 550 L N 0.083 121.290 121.223 -0.027 0.000 2.051 550 L HA -0.085 4.254 4.340 -0.001 0.000 0.214 550 L C 2.129 179.078 176.870 0.132 0.000 1.076 550 L CA 2.745 57.604 54.840 0.032 0.000 0.758 550 L CB -1.165 40.893 42.059 -0.003 0.000 0.890 550 L HN 0.841 nan 8.230 nan 0.000 0.433 551 A N -0.693 122.178 122.820 0.086 0.000 1.851 551 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 551 A C 2.386 180.019 177.584 0.080 0.000 1.195 551 A CA 1.839 53.923 52.037 0.078 0.000 0.622 551 A CB -1.682 17.350 19.000 0.053 0.000 0.831 551 A HN 0.520 nan 8.150 nan 0.000 0.444 552 G N -1.424 107.421 108.800 0.074 0.000 2.442 552 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.219 552 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.219 552 G C 1.460 176.404 174.900 0.073 0.000 1.141 552 G CA 1.212 46.348 45.100 0.059 0.000 0.763 552 G HN 0.527 nan 8.290 nan 0.000 0.554 553 F N 1.921 121.859 119.950 -0.020 0.000 2.069 553 F HA -0.096 4.430 4.527 -0.000 0.000 0.298 553 F C 2.344 178.136 175.800 -0.013 0.000 1.113 553 F CA 2.091 60.078 58.000 -0.021 0.000 1.214 553 F CB -0.535 38.444 39.000 -0.036 0.000 0.978 553 F HN 0.193 nan 8.300 nan 0.000 0.474 554 N N -0.347 118.389 118.700 0.060 0.000 2.289 554 N HA -0.149 4.590 4.740 -0.001 0.000 0.184 554 N C 1.782 177.225 175.510 -0.113 0.000 1.016 554 N CA 0.847 53.864 53.050 -0.054 0.000 0.872 554 N CB -0.074 38.474 38.487 0.101 0.000 0.973 554 N HN 0.341 nan 8.380 nan 0.000 0.433 555 R N 0.941 121.397 120.500 -0.074 0.000 2.061 555 R HA -0.042 4.298 4.340 -0.001 0.000 0.230 555 R C 2.083 178.315 176.300 -0.114 0.000 1.140 555 R CA 1.004 57.064 56.100 -0.067 0.000 0.940 555 R CB -0.185 30.094 30.300 -0.035 0.000 0.839 555 R HN -0.014 nan 8.270 nan 0.000 0.429 556 K N 0.665 120.978 120.400 -0.145 0.000 2.052 556 K HA -0.193 4.127 4.320 -0.001 0.000 0.215 556 K C 1.963 178.434 176.600 -0.214 0.000 1.053 556 K CA 1.701 57.887 56.287 -0.168 0.000 0.934 556 K CB -0.766 31.618 32.500 -0.193 0.000 0.717 556 K HN 0.067 nan 8.250 nan 0.000 0.450 557 V N 0.461 120.164 119.914 -0.352 0.000 2.515 557 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 557 V C 2.166 178.156 176.094 -0.173 0.000 1.058 557 V CA 1.978 64.090 62.300 -0.314 0.000 1.064 557 V CB -0.255 31.282 31.823 -0.476 0.000 0.675 557 V HN 0.380 nan 8.190 nan 0.000 0.461 558 K N -0.497 119.819 120.400 -0.141 0.000 2.007 558 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 558 K C 1.902 178.463 176.600 -0.066 0.000 1.047 558 K CA 1.774 58.013 56.287 -0.081 0.000 0.937 558 K CB -0.276 32.190 32.500 -0.057 0.000 0.718 558 K HN 0.499 nan 8.250 nan 0.000 0.438 559 D N 0.809 121.168 120.400 -0.068 0.000 2.126 559 D HA -0.216 4.423 4.640 -0.001 0.000 0.190 559 D C 1.793 178.062 176.300 -0.052 0.000 1.001 559 D CA 1.599 55.568 54.000 -0.052 0.000 0.841 559 D CB -0.470 40.299 40.800 -0.051 0.000 0.949 559 D HN 0.358 nan 8.370 nan 0.000 0.446 560 A N 1.030 123.810 122.820 -0.067 0.000 1.917 560 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 560 A C 2.097 179.652 177.584 -0.048 0.000 1.182 560 A CA 2.000 54.002 52.037 -0.059 0.000 0.633 560 A CB -0.661 18.293 19.000 -0.077 0.000 0.819 560 A HN 0.298 nan 8.150 nan 0.000 0.448 561 E N -0.631 119.539 120.200 -0.051 0.000 2.107 561 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 561 E C 1.887 178.470 176.600 -0.029 0.000 0.982 561 E CA 1.150 57.528 56.400 -0.038 0.000 0.809 561 E CB -0.161 29.517 29.700 -0.038 0.000 0.756 561 E HN 0.750 nan 8.360 nan 0.000 0.459 562 E N 0.201 120.383 120.200 -0.030 0.000 2.347 562 E HA -0.047 4.303 4.350 -0.001 0.000 0.196 562 E C 1.036 177.623 176.600 -0.021 0.000 1.008 562 E CA 0.495 56.881 56.400 -0.023 0.000 0.852 562 E CB 0.208 29.894 29.700 -0.022 0.000 0.783 562 E HN 0.109 nan 8.360 nan 0.000 0.505 563 A N 0.104 122.909 122.820 -0.024 0.000 2.577 563 A HA 0.426 4.746 4.320 -0.001 0.000 0.280 563 A C 1.546 179.118 177.584 -0.020 0.000 1.331 563 A CA 0.406 52.430 52.037 -0.021 0.000 0.935 563 A CB -0.368 18.618 19.000 -0.023 0.000 1.082 563 A HN 0.260 nan 8.150 nan 0.000 0.525 564 G N -0.291 108.497 108.800 -0.020 0.000 2.366 564 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.263 564 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.263 564 G C 0.618 175.506 174.900 -0.020 0.000 0.986 564 G CA 1.259 46.348 45.100 -0.018 0.000 0.632 564 G HN 0.782 nan 8.290 nan 0.000 0.555 565 T N 4.145 118.686 114.554 -0.022 0.000 3.400 565 T HA 0.497 4.847 4.350 -0.001 0.000 0.364 565 T C -1.939 172.743 174.700 -0.030 0.000 1.636 565 T CA -0.559 61.527 62.100 -0.023 0.000 1.211 565 T CB 1.706 70.562 68.868 -0.021 0.000 1.180 565 T HN 0.390 nan 8.240 nan 0.000 0.730 566 P HA 0.134 nan 4.420 nan 0.000 0.267 566 P C -0.049 177.227 177.300 -0.040 0.000 1.200 566 P CA -0.339 62.738 63.100 -0.039 0.000 0.772 566 P CB 1.072 32.751 31.700 -0.035 0.000 0.855 567 L N 1.271 122.463 121.223 -0.052 0.000 2.466 567 L HA 0.389 4.728 4.340 -0.001 0.000 0.257 567 L C 1.312 178.164 176.870 -0.029 0.000 1.189 567 L CA 0.053 54.867 54.840 -0.044 0.000 0.813 567 L CB 0.543 42.560 42.059 -0.070 0.000 1.118 567 L HN 0.422 nan 8.230 nan 0.000 0.471 568 T N -0.697 113.850 114.554 -0.012 0.000 2.893 568 T HA 0.129 4.479 4.350 -0.001 0.000 0.291 568 T C -0.638 174.079 174.700 0.029 0.000 1.028 568 T CA -0.737 61.357 62.100 -0.010 0.000 0.995 568 T CB 1.311 70.162 68.868 -0.029 0.000 1.051 568 T HN 0.575 nan 8.240 nan 0.000 0.470 569 D N 4.364 124.787 120.400 0.037 0.000 2.479 569 D HA 0.030 4.669 4.640 -0.001 0.000 0.257 569 D C -1.095 175.282 176.300 0.129 0.000 1.230 569 D CA -1.239 52.819 54.000 0.096 0.000 0.912 569 D CB 1.412 42.275 40.800 0.104 0.000 1.130 569 D HN 0.364 nan 8.370 nan 0.000 0.515 570 P HA -0.037 nan 4.420 nan 0.000 0.231 570 P C 1.210 178.579 177.300 0.114 0.000 1.168 570 P CA 0.362 63.527 63.100 0.109 0.000 0.779 570 P CB 0.366 32.119 31.700 0.088 0.000 0.844 571 L N -1.085 120.211 121.223 0.121 0.000 2.653 571 L HA 0.244 4.584 4.340 -0.001 0.000 0.232 571 L C 0.866 177.808 176.870 0.121 0.000 1.169 571 L CA -0.541 54.354 54.840 0.092 0.000 0.951 571 L CB -0.591 41.506 42.059 0.064 0.000 1.181 571 L HN -0.093 nan 8.230 nan 0.000 0.460 572 F N 2.828 122.789 119.950 0.018 0.000 2.427 572 F HA 0.288 4.815 4.527 -0.000 0.000 0.352 572 F C 0.920 176.728 175.800 0.012 0.000 1.100 572 F CA -0.682 57.328 58.000 0.016 0.000 1.191 572 F CB 0.459 39.470 39.000 0.019 0.000 1.128 572 F HN 0.067 nan 8.300 nan 0.000 0.533 573 R N 6.491 126.466 120.500 -0.876 0.000 2.337 573 R HA 0.480 4.820 4.340 -0.001 0.000 0.319 573 R C -1.001 174.724 176.300 -0.959 0.000 0.954 573 R CA -0.869 54.823 56.100 -0.679 0.000 0.840 573 R CB 0.929 31.030 30.300 -0.331 0.000 1.164 573 R HN 0.684 nan 8.270 nan 0.000 0.472 574 R N 2.417 122.532 120.500 -0.641 0.000 2.522 574 R HA 0.010 4.350 4.340 -0.001 0.000 0.284 574 R C 0.024 176.210 176.300 -0.190 0.000 1.032 574 R CA 0.170 56.078 56.100 -0.321 0.000 1.049 574 R CB 0.692 30.964 30.300 -0.047 0.000 0.956 574 R HN 0.774 nan 8.270 nan 0.000 0.422 575 E N 0.185 120.322 120.200 -0.105 0.000 2.514 575 E HA 0.059 4.408 4.350 -0.001 0.000 0.215 575 E C -0.124 176.470 176.600 -0.010 0.000 0.946 575 E CA 0.019 56.384 56.400 -0.059 0.000 1.038 575 E CB 1.196 30.866 29.700 -0.051 0.000 1.069 575 E HN 0.438 nan 8.360 nan 0.000 0.503 576 S N -0.051 115.660 115.700 0.019 0.000 2.556 576 S HA 0.299 4.768 4.470 -0.001 0.000 0.271 576 S C -2.456 172.174 174.600 0.050 0.000 1.135 576 S CA -1.438 56.782 58.200 0.033 0.000 0.858 576 S CB 1.420 64.645 63.200 0.042 0.000 1.114 576 S HN -0.279 nan 8.310 nan 0.000 0.468 577 P HA 0.010 nan 4.420 nan 0.000 0.225 577 P C 0.204 177.536 177.300 0.053 0.000 1.148 577 P CA 0.886 64.012 63.100 0.043 0.000 0.779 577 P CB 0.114 31.831 31.700 0.029 0.000 0.780 578 D N -0.919 119.513 120.400 0.054 0.000 2.110 578 D HA -0.062 4.578 4.640 -0.001 0.000 0.202 578 D C 0.252 176.599 176.300 0.078 0.000 0.975 578 D CA 0.876 54.908 54.000 0.053 0.000 0.839 578 D CB -1.102 39.724 40.800 0.044 0.000 0.996 578 D HN 0.100 nan 8.370 nan 0.000 0.464 579 D N 1.862 122.336 120.400 0.123 0.000 2.877 579 D HA -0.053 4.587 4.640 -0.001 0.000 0.220 579 D C 0.089 176.498 176.300 0.183 0.000 1.089 579 D CA 0.980 55.112 54.000 0.219 0.000 0.811 579 D CB 0.326 41.357 40.800 0.385 0.000 1.162 579 D HN 0.188 nan 8.370 nan 0.000 0.513 580 E N 2.083 122.286 120.200 0.004 0.000 2.222 580 E HA 0.330 4.680 4.350 -0.001 0.000 0.267 580 E C -2.377 173.863 176.600 -0.600 0.000 0.884 580 E CA -2.090 54.218 56.400 -0.152 0.000 0.764 580 E CB 1.702 31.342 29.700 -0.101 0.000 1.169 580 E HN 0.103 nan 8.360 nan 0.000 0.413 581 P HA 0.016 nan 4.420 nan 0.000 0.262 581 P C -2.379 174.595 177.300 -0.543 0.000 1.199 581 P CA -0.691 61.834 63.100 -0.958 0.000 0.763 581 P CB -0.187 31.328 31.700 -0.308 0.000 0.790 582 P HA 0.019 nan 4.420 nan 0.000 0.272 582 P C -0.443 176.779 177.300 -0.130 0.000 1.223 582 P CA -0.163 62.796 63.100 -0.234 0.000 0.784 582 P CB 0.791 32.398 31.700 -0.155 0.000 0.923 583 Q N 1.646 121.399 119.800 -0.078 0.000 2.293 583 Q HA 0.260 4.600 4.340 -0.001 0.000 0.251 583 Q C -0.467 175.530 176.000 -0.006 0.000 0.930 583 Q CA -0.557 55.221 55.803 -0.043 0.000 0.893 583 Q CB 0.410 29.125 28.738 -0.038 0.000 1.215 583 Q HN 0.426 nan 8.270 nan 0.000 0.425 584 L N 2.863 124.092 121.223 0.009 0.000 2.397 584 L HA 0.258 4.598 4.340 -0.001 0.000 0.271 584 L C 0.082 176.974 176.870 0.036 0.000 1.148 584 L CA -0.189 54.684 54.840 0.055 0.000 0.825 584 L CB 1.105 43.200 42.059 0.060 0.000 1.117 584 L HN 0.756 nan 8.230 nan 0.000 0.456 585 S N -0.392 115.362 115.700 0.090 0.000 2.599 585 S HA 0.526 4.995 4.470 -0.001 0.000 0.294 585 S C -0.282 174.407 174.600 0.149 0.000 1.094 585 S CA -0.879 57.364 58.200 0.071 0.000 0.931 585 S CB 1.682 64.918 63.200 0.059 0.000 1.093 585 S HN 0.648 nan 8.310 nan 0.000 0.488 586 T N 0.758 115.375 114.554 0.106 0.000 2.946 586 T HA 0.340 4.690 4.350 -0.001 0.000 0.311 586 T C 0.062 174.888 174.700 0.211 0.000 1.063 586 T CA -0.413 61.792 62.100 0.175 0.000 1.139 586 T CB -0.484 68.437 68.868 0.088 0.000 0.994 586 T HN 0.556 nan 8.240 nan 0.000 0.547 587 L N 4.943 126.333 121.223 0.279 0.000 2.325 587 L HA 0.489 4.828 4.340 -0.001 0.000 0.279 587 L C -1.700 175.226 176.870 0.094 0.000 1.054 587 L CA -2.486 52.431 54.840 0.128 0.000 0.804 587 L CB 1.504 43.554 42.059 -0.013 0.000 1.200 587 L HN 0.570 nan 8.230 nan 0.000 0.436 588 P HA 0.148 nan 4.420 nan 0.000 0.279 588 P C -0.775 176.567 177.300 0.069 0.000 1.252 588 P CA -0.472 62.667 63.100 0.066 0.000 0.811 588 P CB 0.979 32.713 31.700 0.055 0.000 1.035 589 T N 2.561 117.163 114.554 0.080 0.000 2.794 589 T HA 0.277 4.627 4.350 -0.001 0.000 0.296 589 T C 0.469 175.239 174.700 0.117 0.000 0.949 589 T CA -0.053 62.113 62.100 0.110 0.000 1.101 589 T CB -0.162 68.769 68.868 0.105 0.000 0.905 589 T HN 0.167 nan 8.240 nan 0.000 0.516 590 I N 4.005 124.656 120.570 0.135 0.000 2.385 590 I HA 0.390 4.560 4.170 -0.001 0.000 0.294 590 I C -0.033 176.177 176.117 0.156 0.000 0.988 590 I CA -0.647 60.734 61.300 0.135 0.000 1.265 590 I CB 1.355 39.447 38.000 0.153 0.000 1.388 590 I HN 0.286 nan 8.210 nan 0.000 0.480 591 V N 6.894 126.875 119.914 0.112 0.000 2.531 591 V HA 0.387 4.507 4.120 -0.001 0.000 0.301 591 V C -0.129 176.002 176.094 0.062 0.000 1.034 591 V CA -0.698 61.662 62.300 0.100 0.000 0.865 591 V CB 2.471 34.323 31.823 0.049 0.000 0.995 591 V HN 0.432 nan 8.190 nan 0.000 0.424 592 V N 5.787 125.745 119.914 0.073 0.000 2.357 592 V HA 0.542 4.661 4.120 -0.001 0.000 0.284 592 V C -0.146 175.960 176.094 0.020 0.000 1.018 592 V CA -0.633 61.692 62.300 0.042 0.000 0.841 592 V CB 1.737 33.594 31.823 0.057 0.000 0.991 592 V HN 0.733 nan 8.190 nan 0.000 0.437 593 V N 3.954 123.862 119.914 -0.010 0.000 2.448 593 V HA 0.780 4.900 4.120 -0.001 0.000 0.295 593 V C -0.557 175.535 176.094 -0.003 0.000 1.025 593 V CA -0.550 61.741 62.300 -0.014 0.000 0.859 593 V CB 1.786 33.577 31.823 -0.053 0.000 0.988 593 V HN 0.471 nan 8.190 nan 0.000 0.431 594 V N 4.777 124.708 119.914 0.028 0.000 2.334 594 V HA 0.322 4.442 4.120 -0.001 0.000 0.281 594 V C 0.996 177.150 176.094 0.099 0.000 1.016 594 V CA -0.018 62.320 62.300 0.065 0.000 0.832 594 V CB 0.882 32.766 31.823 0.102 0.000 0.999 594 V HN 1.063 nan 8.190 nan 0.000 0.439 595 D N 3.720 124.159 120.400 0.066 0.000 2.104 595 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 595 D C 0.992 177.344 176.300 0.088 0.000 0.994 595 D CA 1.521 55.559 54.000 0.064 0.000 0.830 595 D CB 0.457 41.278 40.800 0.034 0.000 0.959 595 D HN 0.630 nan 8.370 nan 0.000 0.452 596 E N -0.613 119.636 120.200 0.081 0.000 3.386 596 E HA 0.107 4.457 4.350 -0.001 0.000 0.236 596 E C 0.270 176.889 176.600 0.032 0.000 1.227 596 E CA -0.505 55.915 56.400 0.032 0.000 0.970 596 E CB -0.904 28.789 29.700 -0.012 0.000 1.343 596 E HN 0.221 nan 8.360 nan 0.000 0.397 597 F N 1.188 121.142 119.950 0.007 0.000 2.449 597 F HA 0.069 4.596 4.527 -0.001 0.000 0.299 597 F C 1.433 177.235 175.800 0.004 0.000 1.092 597 F CA 0.973 58.975 58.000 0.005 0.000 1.446 597 F CB -0.198 38.806 39.000 0.005 0.000 1.084 597 F HN 0.321 nan 8.300 nan 0.000 0.567 598 A N 0.440 122.930 122.820 -0.549 0.000 1.968 598 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 598 A C 1.945 179.436 177.584 -0.155 0.000 1.169 598 A CA 1.460 53.255 52.037 -0.404 0.000 0.638 598 A CB -0.746 18.010 19.000 -0.406 0.000 0.812 598 A HN 0.399 nan 8.150 nan 0.000 0.446 599 D N -0.779 119.559 120.400 -0.105 0.000 2.149 599 D HA -0.104 4.536 4.640 -0.001 0.000 0.201 599 D C 1.878 178.171 176.300 -0.013 0.000 0.972 599 D CA 1.051 55.023 54.000 -0.047 0.000 0.835 599 D CB -0.236 40.546 40.800 -0.031 0.000 0.966 599 D HN 0.471 nan 8.370 nan 0.000 0.476 600 M N -0.239 119.370 119.600 0.016 0.000 2.132 600 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 600 M C 2.065 178.388 176.300 0.040 0.000 1.065 600 M CA 1.027 56.352 55.300 0.041 0.000 1.122 600 M CB 0.064 32.712 32.600 0.079 0.000 1.365 600 M HN -0.048 nan 8.290 nan 0.000 0.411 601 M N -0.628 119.000 119.600 0.046 0.000 2.117 601 M HA -0.267 4.213 4.480 -0.001 0.000 0.262 601 M C 2.364 178.672 176.300 0.013 0.000 1.065 601 M CA 1.709 57.034 55.300 0.042 0.000 1.114 601 M CB -0.463 32.167 32.600 0.050 0.000 1.361 601 M HN 0.434 nan 8.290 nan 0.000 0.408 602 M N 0.529 120.124 119.600 -0.007 0.000 2.086 602 M HA -0.221 4.259 4.480 -0.001 0.000 0.261 602 M C 1.966 178.264 176.300 -0.004 0.000 1.067 602 M CA 1.894 57.187 55.300 -0.012 0.000 1.116 602 M CB -0.137 32.448 32.600 -0.025 0.000 1.348 602 M HN 0.210 nan 8.290 nan 0.000 0.407 603 I N -0.755 119.814 120.570 -0.001 0.000 2.233 603 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 603 I C 2.142 178.262 176.117 0.005 0.000 1.093 603 I CA 0.899 62.199 61.300 0.001 0.000 1.380 603 I CB -0.247 37.754 38.000 0.001 0.000 1.067 603 I HN 0.146 nan 8.210 nan 0.000 0.413 604 V N -0.148 119.772 119.914 0.010 0.000 2.426 604 V HA 0.267 4.387 4.120 -0.001 0.000 0.242 604 V C 1.029 177.130 176.094 0.012 0.000 1.036 604 V CA 1.175 63.482 62.300 0.012 0.000 1.044 604 V CB -0.621 31.213 31.823 0.017 0.000 0.688 604 V HN 0.679 nan 8.190 nan 0.000 0.462 605 G N 0.449 109.258 108.800 0.015 0.000 2.343 605 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.562 605 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.562 605 G C 0.424 175.335 174.900 0.018 0.000 1.269 605 G CA -0.011 45.097 45.100 0.014 0.000 1.011 605 G HN 0.330 nan 8.290 nan 0.000 0.498 606 K N 0.158 120.567 120.400 0.014 0.000 2.218 606 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 606 K C 1.945 178.553 176.600 0.014 0.000 1.046 606 K CA 1.839 58.135 56.287 0.014 0.000 0.933 606 K CB -0.139 32.366 32.500 0.009 0.000 0.728 606 K HN 0.426 nan 8.250 nan 0.000 0.454 607 K N 0.946 121.353 120.400 0.012 0.000 2.211 607 K HA -0.048 4.272 4.320 -0.001 0.000 0.203 607 K C 2.016 178.623 176.600 0.013 0.000 1.050 607 K CA 1.052 57.344 56.287 0.009 0.000 0.945 607 K CB -0.035 32.470 32.500 0.008 0.000 0.732 607 K HN -0.001 nan 8.250 nan 0.000 0.451 608 V N 1.577 121.505 119.914 0.023 0.000 2.261 608 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 608 V C 2.350 178.459 176.094 0.026 0.000 1.047 608 V CA 1.966 64.286 62.300 0.032 0.000 1.015 608 V CB -0.406 31.451 31.823 0.057 0.000 0.642 608 V HN 0.413 nan 8.190 nan 0.000 0.446 609 E N 0.294 120.515 120.200 0.034 0.000 2.058 609 E HA -0.286 4.064 4.350 -0.001 0.000 0.194 609 E C 2.141 178.737 176.600 -0.006 0.000 0.997 609 E CA 1.871 58.286 56.400 0.025 0.000 0.801 609 E CB -0.121 29.602 29.700 0.038 0.000 0.746 609 E HN 0.731 nan 8.360 nan 0.000 0.450 610 E N 0.389 120.586 120.200 -0.005 0.000 2.077 610 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 610 E C 2.335 178.918 176.600 -0.028 0.000 0.989 610 E CA 1.135 57.525 56.400 -0.017 0.000 0.800 610 E CB -0.086 29.608 29.700 -0.011 0.000 0.746 610 E HN 0.329 nan 8.360 nan 0.000 0.452 611 L N 0.869 122.079 121.223 -0.022 0.000 2.017 611 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 611 L C 2.450 179.288 176.870 -0.052 0.000 1.073 611 L CA 0.649 55.472 54.840 -0.028 0.000 0.745 611 L CB -0.350 41.702 42.059 -0.010 0.000 0.894 611 L HN 0.207 nan 8.230 nan 0.000 0.432 612 I N 0.275 120.809 120.570 -0.060 0.000 2.151 612 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 612 I C 2.819 178.856 176.117 -0.134 0.000 1.080 612 I CA 1.802 63.036 61.300 -0.109 0.000 1.339 612 I CB -1.314 36.609 38.000 -0.127 0.000 1.039 612 I HN 0.241 nan 8.210 nan 0.000 0.409 613 A N 0.623 123.385 122.820 -0.097 0.000 1.933 613 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 613 A C 2.507 180.035 177.584 -0.093 0.000 1.175 613 A CA 1.893 53.874 52.037 -0.093 0.000 0.628 613 A CB -0.637 18.328 19.000 -0.059 0.000 0.814 613 A HN 0.391 nan 8.150 nan 0.000 0.444 614 R N -0.419 120.033 120.500 -0.079 0.000 2.075 614 R HA -0.053 4.287 4.340 -0.001 0.000 0.232 614 R C 1.846 178.095 176.300 -0.085 0.000 1.126 614 R CA 1.501 57.557 56.100 -0.073 0.000 0.963 614 R CB -0.270 29.995 30.300 -0.058 0.000 0.858 614 R HN 0.427 nan 8.270 nan 0.000 0.435 615 I N 1.024 121.532 120.570 -0.103 0.000 2.113 615 I HA -0.176 3.994 4.170 -0.001 0.000 0.238 615 I C 2.415 178.422 176.117 -0.183 0.000 1.070 615 I CA 1.660 62.892 61.300 -0.114 0.000 1.332 615 I CB -1.481 36.443 38.000 -0.126 0.000 1.044 615 I HN 0.310 nan 8.210 nan 0.000 0.402 616 A N -0.044 122.577 122.820 -0.333 0.000 2.070 616 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 616 A C 2.233 179.729 177.584 -0.147 0.000 1.159 616 A CA 1.335 53.055 52.037 -0.527 0.000 0.656 616 A CB -0.564 18.141 19.000 -0.492 0.000 0.800 616 A HN 0.509 nan 8.150 nan 0.000 0.453 617 Q N -0.539 119.209 119.800 -0.087 0.000 2.398 617 Q HA 0.027 4.366 4.340 -0.001 0.000 0.204 617 Q C 1.513 177.508 176.000 -0.008 0.000 0.932 617 Q CA 1.517 57.300 55.803 -0.033 0.000 0.916 617 Q CB 0.058 28.764 28.738 -0.052 0.000 1.024 617 Q HN 0.734 nan 8.270 nan 0.000 0.504 618 K N -1.849 118.552 120.400 0.002 0.000 2.567 618 K HA 0.266 4.586 4.320 -0.001 0.000 0.218 618 K C 1.574 178.260 176.600 0.145 0.000 1.440 618 K CA 0.656 56.946 56.287 0.005 0.000 0.995 618 K CB 0.292 32.724 32.500 -0.113 0.000 1.186 618 K HN 0.029 nan 8.250 nan 0.000 0.593 619 A N 1.980 124.884 122.820 0.140 0.000 1.978 619 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 619 A C 1.967 179.561 177.584 0.017 0.000 1.170 619 A CA 1.531 53.642 52.037 0.123 0.000 0.636 619 A CB -0.545 18.512 19.000 0.095 0.000 0.810 619 A HN 0.369 nan 8.150 nan 0.000 0.448 620 R N -0.208 120.308 120.500 0.027 0.000 2.154 620 R HA -0.258 4.081 4.340 -0.001 0.000 0.236 620 R C 2.263 178.530 176.300 -0.055 0.000 1.121 620 R CA 2.271 58.316 56.100 -0.092 0.000 0.915 620 R CB -0.690 29.615 30.300 0.008 0.000 0.856 620 R HN 0.428 nan 8.270 nan 0.000 0.431 621 A N 0.212 123.057 122.820 0.041 0.000 1.986 621 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 621 A C 2.248 179.702 177.584 -0.217 0.000 1.171 621 A CA 1.973 53.996 52.037 -0.022 0.000 0.640 621 A CB -0.739 18.309 19.000 0.080 0.000 0.811 621 A HN 0.661 nan 8.150 nan 0.000 0.451 622 A N -2.020 120.596 122.820 -0.340 0.000 2.206 622 A HA 0.394 4.713 4.320 -0.001 0.000 0.211 622 A C 1.845 179.286 177.584 -0.239 0.000 1.158 622 A CA 1.250 53.021 52.037 -0.444 0.000 0.761 622 A CB -0.874 17.841 19.000 -0.475 0.000 0.801 622 A HN 1.964 nan 8.150 nan 0.000 0.473 623 G N -1.415 107.283 108.800 -0.171 0.000 2.137 623 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.237 623 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.237 623 G C -0.110 174.724 174.900 -0.109 0.000 1.002 623 G CA 0.300 45.374 45.100 -0.044 0.000 0.702 623 G HN 0.411 nan 8.290 nan 0.000 0.515 624 I N 0.935 121.313 120.570 -0.320 0.000 2.378 624 I HA 0.622 4.792 4.170 -0.001 0.000 0.291 624 I C 0.055 175.938 176.117 -0.391 0.000 0.992 624 I CA -0.906 60.288 61.300 -0.178 0.000 1.154 624 I CB 1.536 39.496 38.000 -0.066 0.000 1.315 624 I HN 0.190 nan 8.210 nan 0.000 0.448 625 H N 5.488 124.614 119.070 0.094 0.000 2.690 625 H HA 0.636 5.191 4.556 -0.001 0.000 0.368 625 H C -1.219 174.219 175.328 0.183 0.000 1.150 625 H CA -0.811 55.307 56.048 0.117 0.000 1.174 625 H CB 1.633 31.379 29.762 -0.026 0.000 1.684 625 H HN 0.245 nan 8.280 nan 0.000 0.538 626 L N 2.998 124.503 121.223 0.471 0.000 2.309 626 L HA 0.378 4.718 4.340 -0.001 0.000 0.282 626 L C -0.799 176.156 176.870 0.142 0.000 1.036 626 L CA -0.440 54.532 54.840 0.219 0.000 0.806 626 L CB 1.139 43.240 42.059 0.070 0.000 1.220 626 L HN 0.599 nan 8.230 nan 0.000 0.429 627 I N 5.754 126.359 120.570 0.059 0.000 2.448 627 I HA 0.340 4.510 4.170 -0.001 0.000 0.281 627 I C -0.731 175.388 176.117 0.004 0.000 1.027 627 I CA -0.272 61.049 61.300 0.036 0.000 1.111 627 I CB 1.359 39.375 38.000 0.026 0.000 1.236 627 I HN 0.365 nan 8.210 nan 0.000 0.452 628 L N 5.469 126.670 121.223 -0.037 0.000 2.325 628 L HA 0.794 5.134 4.340 -0.001 0.000 0.281 628 L C 0.171 177.121 176.870 0.132 0.000 1.004 628 L CA -0.488 54.302 54.840 -0.082 0.000 0.823 628 L CB 1.993 43.716 42.059 -0.561 0.000 1.236 628 L HN 0.626 nan 8.230 nan 0.000 0.415 629 A N 2.231 125.239 122.820 0.313 0.000 2.380 629 A HA 0.911 5.231 4.320 -0.001 0.000 0.315 629 A C -0.516 177.272 177.584 0.339 0.000 1.101 629 A CA -0.524 51.701 52.037 0.314 0.000 0.771 629 A CB 2.194 21.303 19.000 0.181 0.000 1.287 629 A HN 0.563 nan 8.150 nan 0.000 0.436 630 T N -0.512 114.155 114.554 0.188 0.000 2.840 630 T HA 0.405 4.755 4.350 -0.001 0.000 0.317 630 T C -0.455 174.250 174.700 0.009 0.000 1.401 630 T CA -0.295 61.792 62.100 -0.020 0.000 1.028 630 T CB 1.472 70.138 68.868 -0.336 0.000 1.317 630 T HN 0.614 nan 8.240 nan 0.000 0.495 631 Q N 0.734 120.512 119.800 -0.036 0.000 2.247 631 Q HA 0.302 4.642 4.340 -0.001 0.000 0.211 631 Q C 0.461 176.443 176.000 -0.031 0.000 0.861 631 Q CA 0.041 55.837 55.803 -0.011 0.000 0.949 631 Q CB 0.774 29.502 28.738 -0.016 0.000 1.115 631 Q HN 0.270 nan 8.270 nan 0.000 0.507 632 R N 1.748 122.202 120.500 -0.076 0.000 3.301 632 R HA 0.224 4.564 4.340 -0.001 0.000 0.286 632 R C -2.524 173.730 176.300 -0.076 0.000 1.386 632 R CA -1.633 54.419 56.100 -0.080 0.000 1.607 632 R CB 0.686 30.918 30.300 -0.114 0.000 1.305 632 R HN -0.058 nan 8.270 nan 0.000 0.637 633 P HA -0.012 nan 4.420 nan 0.000 0.249 633 P C -0.537 176.765 177.300 0.003 0.000 1.737 633 P CA 0.219 63.323 63.100 0.006 0.000 1.128 633 P CB 0.420 32.140 31.700 0.034 0.000 1.942 634 S N -0.282 115.412 115.700 -0.010 0.000 2.689 634 S HA 0.338 4.808 4.470 -0.001 0.000 0.306 634 S C 1.092 175.699 174.600 0.011 0.000 1.104 634 S CA -0.763 57.435 58.200 -0.004 0.000 0.973 634 S CB 0.975 64.164 63.200 -0.018 0.000 1.121 634 S HN -0.037 nan 8.310 nan 0.000 0.523 635 V N 1.243 121.164 119.914 0.011 0.000 2.594 635 V HA -0.137 3.983 4.120 -0.001 0.000 0.253 635 V C 1.779 177.885 176.094 0.020 0.000 1.069 635 V CA 2.073 64.384 62.300 0.018 0.000 1.082 635 V CB -0.929 30.901 31.823 0.012 0.000 0.680 635 V HN 0.834 nan 8.190 nan 0.000 0.469 636 D N -0.202 120.203 120.400 0.008 0.000 2.183 636 D HA -0.068 4.572 4.640 -0.001 0.000 0.203 636 D C 2.058 178.366 176.300 0.012 0.000 0.969 636 D CA 1.037 55.041 54.000 0.006 0.000 0.842 636 D CB 0.189 40.985 40.800 -0.008 0.000 0.957 636 D HN 0.400 nan 8.370 nan 0.000 0.484 637 V N 1.000 120.914 119.914 0.000 0.000 2.403 637 V HA 0.021 4.141 4.120 -0.001 0.000 0.239 637 V C 1.413 177.598 176.094 0.152 0.000 1.041 637 V CA 0.448 62.741 62.300 -0.011 0.000 1.051 637 V CB 0.174 31.892 31.823 -0.174 0.000 0.704 637 V HN 0.046 nan 8.190 nan 0.000 0.472 638 I N 2.741 123.401 120.570 0.150 0.000 2.213 638 I HA 0.113 4.283 4.170 -0.001 0.000 0.295 638 I C 0.888 177.076 176.117 0.119 0.000 1.172 638 I CA -0.037 61.395 61.300 0.219 0.000 1.443 638 I CB -0.248 37.862 38.000 0.183 0.000 1.491 638 I HN 0.382 nan 8.210 nan 0.000 0.652 639 T N 0.517 115.139 114.554 0.113 0.000 2.788 639 T HA 0.274 4.623 4.350 -0.001 0.000 0.280 639 T C 1.550 176.274 174.700 0.039 0.000 0.984 639 T CA -0.099 62.038 62.100 0.062 0.000 0.972 639 T CB 1.678 70.580 68.868 0.056 0.000 1.039 639 T HN 0.495 nan 8.240 nan 0.000 0.530 640 G N -0.068 108.746 108.800 0.024 0.000 2.440 640 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.218 640 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.218 640 G C 1.463 176.365 174.900 0.003 0.000 1.154 640 G CA 0.632 45.739 45.100 0.011 0.000 0.767 640 G HN 0.689 nan 8.290 nan 0.000 0.552 641 L N 0.287 121.512 121.223 0.003 0.000 1.994 641 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 641 L C 2.899 179.754 176.870 -0.024 0.000 1.071 641 L CA 0.766 55.600 54.840 -0.010 0.000 0.745 641 L CB -0.313 41.742 42.059 -0.006 0.000 0.892 641 L HN 0.150 nan 8.230 nan 0.000 0.431 642 I N 0.047 120.609 120.570 -0.014 0.000 2.179 642 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 642 I C 2.460 178.544 176.117 -0.056 0.000 1.088 642 I CA 1.640 62.910 61.300 -0.051 0.000 1.357 642 I CB -1.053 36.934 38.000 -0.021 0.000 1.051 642 I HN 0.315 nan 8.210 nan 0.000 0.409 643 K N 0.899 121.288 120.400 -0.017 0.000 2.148 643 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 643 K C 2.229 178.820 176.600 -0.015 0.000 1.050 643 K CA 1.152 57.432 56.287 -0.011 0.000 0.942 643 K CB -0.196 32.308 32.500 0.008 0.000 0.724 643 K HN 0.260 nan 8.250 nan 0.000 0.446 644 A N 2.392 125.202 122.820 -0.017 0.000 1.916 644 A HA -0.285 4.035 4.320 -0.001 0.000 0.224 644 A C 1.185 178.762 177.584 -0.011 0.000 1.366 644 A CA 2.512 54.540 52.037 -0.016 0.000 0.692 644 A CB -0.661 18.325 19.000 -0.022 0.000 0.841 644 A HN 0.464 nan 8.150 nan 0.000 0.480 645 N N -1.571 117.118 118.700 -0.019 0.000 2.416 645 N HA 0.443 5.183 4.740 -0.001 0.000 0.267 645 N C -0.815 174.720 175.510 0.041 0.000 1.294 645 N CA -0.019 53.036 53.050 0.008 0.000 0.891 645 N CB 0.895 39.386 38.487 0.006 0.000 1.238 645 N HN 0.402 nan 8.380 nan 0.000 0.508 646 I N 1.356 121.939 120.570 0.022 0.000 2.833 646 I HA 0.233 4.403 4.170 -0.001 0.000 0.286 646 I C -1.592 174.548 176.117 0.038 0.000 1.287 646 I CA -1.567 59.764 61.300 0.052 0.000 1.046 646 I CB 1.482 39.478 38.000 -0.007 0.000 1.612 646 I HN -0.044 nan 8.210 nan 0.000 0.585 647 P HA -0.050 nan 4.420 nan 0.000 0.223 647 P C 0.506 177.809 177.300 0.004 0.000 1.151 647 P CA 0.922 64.032 63.100 0.018 0.000 0.787 647 P CB 0.056 31.767 31.700 0.017 0.000 0.788 648 T N 2.956 117.525 114.554 0.026 0.000 2.771 648 T HA 0.341 4.691 4.350 -0.001 0.000 0.291 648 T C 0.275 174.995 174.700 0.034 0.000 0.954 648 T CA -0.377 61.736 62.100 0.021 0.000 1.045 648 T CB 0.737 69.650 68.868 0.074 0.000 0.917 648 T HN -0.005 nan 8.240 nan 0.000 0.484 649 R N 2.753 123.256 120.500 0.005 0.000 2.686 649 R HA 0.618 4.957 4.340 -0.001 0.000 0.286 649 R C -1.208 175.113 176.300 0.036 0.000 0.969 649 R CA -0.891 55.221 56.100 0.019 0.000 0.898 649 R CB 1.820 32.117 30.300 -0.005 0.000 1.183 649 R HN 0.464 nan 8.270 nan 0.000 0.456 650 I N 1.174 121.760 120.570 0.028 0.000 2.465 650 I HA 0.521 4.691 4.170 -0.001 0.000 0.291 650 I C -0.661 175.379 176.117 -0.127 0.000 1.014 650 I CA -0.273 60.999 61.300 -0.047 0.000 1.093 650 I CB 2.142 40.077 38.000 -0.107 0.000 1.267 650 I HN 0.768 nan 8.210 nan 0.000 0.431 651 A N 6.266 128.968 122.820 -0.196 0.000 2.353 651 A HA 0.768 5.087 4.320 -0.001 0.000 0.299 651 A C -0.978 176.481 177.584 -0.209 0.000 1.089 651 A CA -0.366 51.592 52.037 -0.132 0.000 0.736 651 A CB 0.357 19.337 19.000 -0.034 0.000 1.195 651 A HN 0.448 nan 8.150 nan 0.000 0.447 652 F N 0.386 120.365 119.950 0.048 0.000 2.251 652 F HA 0.391 4.918 4.527 -0.001 0.000 0.302 652 F C 1.305 177.125 175.800 0.033 0.000 1.143 652 F CA -0.013 58.013 58.000 0.043 0.000 1.104 652 F CB 0.505 39.528 39.000 0.039 0.000 1.516 652 F HN 0.644 nan 8.300 nan 0.000 0.511 653 Q N 1.278 121.234 119.800 0.259 0.000 2.300 653 Q HA 0.390 4.730 4.340 -0.001 0.000 0.280 653 Q C -1.075 174.985 176.000 0.099 0.000 1.033 653 Q CA -0.347 55.534 55.803 0.130 0.000 0.903 653 Q CB 0.672 29.462 28.738 0.086 0.000 1.195 653 Q HN 0.535 nan 8.270 nan 0.000 0.386 654 V N 0.628 120.582 119.914 0.067 0.000 3.046 654 V HA 0.404 4.524 4.120 -0.001 0.000 0.316 654 V C 0.611 176.723 176.094 0.030 0.000 1.104 654 V CA -0.523 61.806 62.300 0.049 0.000 1.006 654 V CB 1.727 33.577 31.823 0.045 0.000 1.058 654 V HN 0.869 nan 8.190 nan 0.000 0.440 655 S N 1.170 116.882 115.700 0.020 0.000 2.399 655 S HA 0.029 4.499 4.470 -0.001 0.000 0.231 655 S C 0.821 175.427 174.600 0.010 0.000 1.022 655 S CA 1.296 59.503 58.200 0.011 0.000 0.983 655 S CB -0.369 62.834 63.200 0.006 0.000 0.803 655 S HN 1.373 nan 8.310 nan 0.000 0.480 656 S N -0.923 114.784 115.700 0.011 0.000 2.615 656 S HA 0.483 4.953 4.470 -0.001 0.000 0.269 656 S C 0.009 174.615 174.600 0.009 0.000 1.161 656 S CA -1.024 57.181 58.200 0.008 0.000 0.817 656 S CB 1.353 64.556 63.200 0.004 0.000 1.131 656 S HN -0.025 nan 8.310 nan 0.000 0.467 657 K N -0.122 120.282 120.400 0.006 0.000 2.103 657 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 657 K C 1.557 178.160 176.600 0.005 0.000 1.048 657 K CA 1.736 58.026 56.287 0.005 0.000 0.930 657 K CB -0.684 31.816 32.500 0.001 0.000 0.716 657 K HN 0.519 nan 8.250 nan 0.000 0.444 658 I N 1.904 122.476 120.570 0.005 0.000 2.127 658 I HA -0.294 3.876 4.170 -0.001 0.000 0.241 658 I C 1.773 177.895 176.117 0.009 0.000 1.075 658 I CA 1.646 62.950 61.300 0.005 0.000 1.334 658 I CB -0.527 37.475 38.000 0.003 0.000 1.040 658 I HN 0.075 nan 8.210 nan 0.000 0.405 659 D N -0.125 120.281 120.400 0.010 0.000 2.123 659 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 659 D C 2.420 178.731 176.300 0.019 0.000 0.992 659 D CA 1.687 55.696 54.000 0.015 0.000 0.833 659 D CB -0.496 40.313 40.800 0.016 0.000 0.954 659 D HN 0.253 nan 8.370 nan 0.000 0.455 660 S N -0.197 115.513 115.700 0.017 0.000 2.370 660 S HA -0.172 4.297 4.470 -0.001 0.000 0.226 660 S C 1.881 176.488 174.600 0.012 0.000 1.033 660 S CA 1.057 59.266 58.200 0.016 0.000 1.011 660 S CB 0.010 63.217 63.200 0.012 0.000 0.852 660 S HN 0.178 nan 8.310 nan 0.000 0.457 661 R N -0.125 120.380 120.500 0.010 0.000 2.115 661 R HA -0.031 4.309 4.340 -0.001 0.000 0.230 661 R C 2.425 178.733 176.300 0.013 0.000 1.111 661 R CA 1.655 57.759 56.100 0.007 0.000 0.976 661 R CB -0.927 29.376 30.300 0.005 0.000 0.870 661 R HN 0.399 nan 8.270 nan 0.000 0.445 662 T N 1.506 116.071 114.554 0.018 0.000 2.720 662 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 662 T C 1.664 176.386 174.700 0.037 0.000 1.037 662 T CA 1.043 63.159 62.100 0.027 0.000 1.144 662 T CB -0.030 68.855 68.868 0.028 0.000 0.864 662 T HN 0.123 nan 8.240 nan 0.000 0.444 663 I N -0.051 120.542 120.570 0.038 0.000 2.927 663 I HA 0.218 4.388 4.170 -0.001 0.000 0.268 663 I C 1.440 177.570 176.117 0.023 0.000 1.153 663 I CA 1.048 62.375 61.300 0.045 0.000 1.459 663 I CB -0.217 37.816 38.000 0.055 0.000 1.149 663 I HN 0.231 nan 8.210 nan 0.000 0.443 664 L N 0.158 121.386 121.223 0.010 0.000 2.616 664 L HA 0.153 4.493 4.340 -0.001 0.000 0.229 664 L C -0.148 176.716 176.870 -0.010 0.000 1.110 664 L CA 0.063 54.899 54.840 -0.007 0.000 0.884 664 L CB -0.005 42.045 42.059 -0.015 0.000 1.115 664 L HN 0.105 nan 8.230 nan 0.000 0.481 665 D N 1.559 121.958 120.400 -0.001 0.000 2.746 665 D HA -0.226 4.414 4.640 -0.001 0.000 0.236 665 D C 0.155 176.451 176.300 -0.008 0.000 1.129 665 D CA 0.965 54.963 54.000 -0.003 0.000 0.691 665 D CB -0.809 39.988 40.800 -0.006 0.000 1.077 665 D HN 0.570 nan 8.370 nan 0.000 0.432 666 Q N -1.215 118.581 119.800 -0.006 0.000 2.776 666 Q HA 0.444 4.783 4.340 -0.001 0.000 0.248 666 Q C -0.488 175.508 176.000 -0.005 0.000 0.990 666 Q CA -0.311 55.487 55.803 -0.009 0.000 0.953 666 Q CB 0.727 29.455 28.738 -0.016 0.000 1.801 666 Q HN 0.132 nan 8.270 nan 0.000 0.448 667 G N -0.010 108.787 108.800 -0.004 0.000 2.599 667 G HA2 0.557 4.517 3.960 -0.001 0.000 0.264 667 G HA3 0.557 4.517 3.960 -0.001 0.000 0.264 667 G C 0.695 175.594 174.900 -0.001 0.000 1.200 667 G CA 0.508 45.607 45.100 -0.001 0.000 0.896 667 G HN 1.315 nan 8.290 nan 0.000 0.536 668 G N -0.810 107.992 108.800 0.004 0.000 3.465 668 G HA2 0.111 4.071 3.960 -0.001 0.000 0.196 668 G HA3 0.111 4.071 3.960 -0.001 0.000 0.196 668 G C 1.581 176.489 174.900 0.014 0.000 1.170 668 G CA 0.891 45.995 45.100 0.006 0.000 0.887 668 G HN 1.622 nan 8.290 nan 0.000 0.444 669 A N 1.456 124.284 122.820 0.014 0.000 2.084 669 A HA 0.045 4.365 4.320 -0.001 0.000 0.221 669 A C 2.014 179.620 177.584 0.035 0.000 1.161 669 A CA 2.434 54.485 52.037 0.025 0.000 0.653 669 A CB -0.491 18.523 19.000 0.023 0.000 0.802 669 A HN 0.850 nan 8.150 nan 0.000 0.457 670 E N -0.332 119.883 120.200 0.026 0.000 2.274 670 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 670 E C 1.035 177.651 176.600 0.027 0.000 0.996 670 E CA 0.879 57.294 56.400 0.025 0.000 0.840 670 E CB -0.388 29.321 29.700 0.016 0.000 0.772 670 E HN 0.611 nan 8.360 nan 0.000 0.491 671 Q N 0.645 120.462 119.800 0.028 0.000 2.403 671 Q HA 0.242 4.582 4.340 -0.001 0.000 0.203 671 Q C 0.827 176.857 176.000 0.049 0.000 0.932 671 Q CA -0.014 55.808 55.803 0.032 0.000 0.945 671 Q CB 0.250 29.005 28.738 0.027 0.000 1.045 671 Q HN 0.360 nan 8.270 nan 0.000 0.511 672 L N 0.470 121.728 121.223 0.058 0.000 2.464 672 L HA 0.053 4.393 4.340 -0.001 0.000 0.264 672 L C 1.380 178.299 176.870 0.082 0.000 1.199 672 L CA -0.114 54.777 54.840 0.085 0.000 0.818 672 L CB 0.384 42.504 42.059 0.102 0.000 1.102 672 L HN 0.052 nan 8.230 nan 0.000 0.473 673 L N 1.346 122.632 121.223 0.105 0.000 2.592 673 L HA 0.251 4.591 4.340 -0.001 0.000 0.227 673 L C 1.025 177.923 176.870 0.047 0.000 1.127 673 L CA 0.237 55.126 54.840 0.082 0.000 0.884 673 L CB -0.679 41.443 42.059 0.105 0.000 1.065 673 L HN 0.954 nan 8.230 nan 0.000 0.457 674 G N -0.423 108.407 108.800 0.051 0.000 2.741 674 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.222 674 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.222 674 G C -0.164 174.751 174.900 0.025 0.000 1.364 674 G CA -0.422 44.651 45.100 -0.044 0.000 0.866 674 G HN 0.406 nan 8.290 nan 0.000 0.555 675 H N -0.761 118.338 119.070 0.048 0.000 2.604 675 H HA -0.141 4.415 4.556 -0.000 0.000 0.321 675 H C 2.082 177.463 175.328 0.088 0.000 1.132 675 H CA 2.791 58.866 56.048 0.045 0.000 1.129 675 H CB -1.498 28.285 29.762 0.036 0.000 1.526 675 H HN 2.716 nan 8.280 nan 0.000 0.415 676 G N -0.295 108.601 108.800 0.161 0.000 2.176 676 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.253 676 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.253 676 G C 0.077 175.248 174.900 0.452 0.000 0.979 676 G CA 0.328 45.583 45.100 0.259 0.000 0.641 676 G HN 0.657 nan 8.290 nan 0.000 0.530 677 D N 1.344 121.972 120.400 0.380 0.000 2.383 677 D HA 0.542 5.182 4.640 -0.001 0.000 0.252 677 D C 0.923 177.407 176.300 0.307 0.000 1.166 677 D CA 0.486 54.692 54.000 0.343 0.000 0.879 677 D CB 0.179 41.150 40.800 0.286 0.000 1.164 677 D HN 0.700 nan 8.370 nan 0.000 0.462 678 M N 1.737 121.408 119.600 0.118 0.000 2.664 678 M HA 0.502 4.981 4.480 -0.001 0.000 0.279 678 M C -1.812 174.434 176.300 -0.091 0.000 1.275 678 M CA -1.021 54.217 55.300 -0.102 0.000 0.829 678 M CB 1.799 34.085 32.600 -0.522 0.000 1.727 678 M HN 0.102 nan 8.290 nan 0.000 0.459 679 L N 2.611 123.767 121.223 -0.111 0.000 2.342 679 L HA 0.479 4.819 4.340 -0.001 0.000 0.276 679 L C -1.688 175.168 176.870 -0.023 0.000 0.997 679 L CA -0.775 54.035 54.840 -0.050 0.000 0.838 679 L CB 1.589 43.625 42.059 -0.039 0.000 1.224 679 L HN 0.698 nan 8.230 nan 0.000 0.416 680 Y N 5.213 125.441 120.300 -0.120 0.000 2.341 680 Y HA 0.496 5.045 4.550 -0.001 0.000 0.340 680 Y C -1.065 174.797 175.900 -0.063 0.000 0.997 680 Y CA -1.014 57.025 58.100 -0.101 0.000 1.149 680 Y CB 1.407 39.816 38.460 -0.085 0.000 1.171 680 Y HN 0.455 nan 8.280 nan 0.000 0.494 681 L N 10.787 131.766 121.223 -0.407 0.000 2.384 681 L HA 0.584 4.924 4.340 -0.001 0.000 0.261 681 L C -2.615 173.955 176.870 -0.501 0.000 1.024 681 L CA -2.404 52.184 54.840 -0.420 0.000 0.899 681 L CB 0.777 42.725 42.059 -0.184 0.000 1.243 681 L HN 0.470 nan 8.230 nan 0.000 0.449 682 P HA 0.282 nan 4.420 nan 0.000 0.274 682 P C -2.723 174.464 177.300 -0.188 0.000 1.256 682 P CA -1.335 61.522 63.100 -0.405 0.000 0.795 682 P CB -0.291 31.186 31.700 -0.371 0.000 1.038 683 P HA 0.124 nan 4.420 nan 0.000 0.267 683 P C 0.532 177.802 177.300 -0.051 0.000 1.200 683 P CA 1.017 64.085 63.100 -0.053 0.000 0.772 683 P CB -0.119 31.570 31.700 -0.018 0.000 0.855 684 G N 1.136 109.913 108.800 -0.039 0.000 2.685 684 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.387 684 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.387 684 G C -0.172 174.704 174.900 -0.040 0.000 1.324 684 G CA -0.434 44.647 45.100 -0.032 0.000 0.878 684 G HN 0.646 nan 8.290 nan 0.000 0.527 685 T N 0.216 114.751 114.554 -0.031 0.000 2.640 685 T HA 0.599 4.948 4.350 -0.001 0.000 0.316 685 T C 1.001 175.676 174.700 -0.041 0.000 1.036 685 T CA 2.107 64.188 62.100 -0.032 0.000 1.009 685 T CB 0.370 69.224 68.868 -0.023 0.000 1.017 685 T HN 2.583 nan 8.240 nan 0.000 0.530 686 G N 0.054 108.830 108.800 -0.040 0.000 3.055 686 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.685 686 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.685 686 G C -0.992 173.874 174.900 -0.056 0.000 1.212 686 G CA -1.126 43.946 45.100 -0.046 0.000 0.822 686 G HN 0.715 nan 8.290 nan 0.000 0.610 687 L N 3.625 124.819 121.223 -0.048 0.000 2.426 687 L HA 0.364 4.704 4.340 -0.001 0.000 0.271 687 L C -0.890 175.940 176.870 -0.067 0.000 1.169 687 L CA -1.556 53.255 54.840 -0.048 0.000 0.836 687 L CB 0.424 42.463 42.059 -0.033 0.000 1.112 687 L HN 0.483 nan 8.230 nan 0.000 0.465 688 P HA 0.037 nan 4.420 nan 0.000 0.268 688 P C -0.785 176.480 177.300 -0.058 0.000 1.208 688 P CA -0.125 62.919 63.100 -0.093 0.000 0.777 688 P CB 0.800 32.456 31.700 -0.074 0.000 0.875 689 I N 2.249 122.795 120.570 -0.041 0.000 2.304 689 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 689 I C 1.277 177.410 176.117 0.027 0.000 1.018 689 I CA -0.694 60.621 61.300 0.024 0.000 1.260 689 I CB 0.310 38.386 38.000 0.128 0.000 1.390 689 I HN 0.441 nan 8.210 nan 0.000 0.475 690 R N 5.549 126.035 120.500 -0.024 0.000 2.442 690 R HA 0.483 4.822 4.340 -0.001 0.000 0.291 690 R C -1.318 174.887 176.300 -0.158 0.000 1.069 690 R CA -0.084 55.968 56.100 -0.080 0.000 1.022 690 R CB 0.703 30.950 30.300 -0.089 0.000 0.976 690 R HN 0.456 nan 8.270 nan 0.000 0.443 691 V N 4.795 124.599 119.914 -0.183 0.000 2.760 691 V HA 0.232 4.352 4.120 -0.001 0.000 0.309 691 V C -0.788 175.196 176.094 -0.183 0.000 1.077 691 V CA -0.947 61.240 62.300 -0.189 0.000 0.910 691 V CB 1.905 33.692 31.823 -0.060 0.000 1.008 691 V HN 0.805 nan 8.190 nan 0.000 0.424 692 H N 3.061 122.204 119.070 0.122 0.000 2.741 692 H HA 0.350 4.905 4.556 -0.001 0.000 0.282 692 H C 0.770 176.175 175.328 0.128 0.000 1.122 692 H CA -0.089 56.042 56.048 0.139 0.000 1.293 692 H CB 1.188 31.035 29.762 0.141 0.000 1.415 692 H HN 0.861 nan 8.280 nan 0.000 0.472 693 G N 2.014 110.971 108.800 0.262 0.000 2.391 693 G HA2 0.210 4.170 3.960 -0.001 0.000 0.234 693 G HA3 0.210 4.170 3.960 -0.001 0.000 0.234 693 G C 0.308 175.299 174.900 0.152 0.000 1.284 693 G CA -0.101 45.127 45.100 0.213 0.000 0.873 693 G HN 0.747 nan 8.290 nan 0.000 0.549 694 A N 1.798 124.665 122.820 0.078 0.000 2.371 694 A HA 0.556 4.876 4.320 -0.001 0.000 0.257 694 A C -0.394 177.234 177.584 0.073 0.000 1.089 694 A CA -0.466 51.615 52.037 0.074 0.000 0.794 694 A CB 0.496 19.566 19.000 0.117 0.000 1.029 694 A HN 0.822 nan 8.150 nan 0.000 0.488 695 F N 2.856 122.804 119.950 -0.004 0.000 2.404 695 F HA 0.501 5.027 4.527 -0.001 0.000 0.345 695 F C -0.033 175.754 175.800 -0.021 0.000 1.110 695 F CA -0.452 57.533 58.000 -0.025 0.000 1.130 695 F CB 1.469 40.462 39.000 -0.012 0.000 1.129 695 F HN 0.450 nan 8.300 nan 0.000 0.500 696 V N 6.801 126.134 119.914 -0.968 0.000 2.525 696 V HA 0.577 4.697 4.120 -0.001 0.000 0.299 696 V C -0.629 174.921 176.094 -0.907 0.000 1.034 696 V CA -0.087 61.802 62.300 -0.685 0.000 0.863 696 V CB 1.262 32.788 31.823 -0.496 0.000 0.999 696 V HN 0.992 nan 8.190 nan 0.000 0.423 697 S N 3.482 118.820 115.700 -0.603 0.000 2.614 697 S HA 0.312 4.782 4.470 -0.001 0.000 0.265 697 S C 0.582 175.087 174.600 -0.159 0.000 1.303 697 S CA -0.070 57.945 58.200 -0.310 0.000 1.000 697 S CB 1.188 64.403 63.200 0.025 0.000 0.935 697 S HN 0.783 nan 8.310 nan 0.000 0.551 698 D N 0.607 120.957 120.400 -0.083 0.000 2.264 698 D HA -0.038 4.601 4.640 -0.001 0.000 0.208 698 D C 1.054 177.345 176.300 -0.015 0.000 0.966 698 D CA 0.949 54.914 54.000 -0.059 0.000 0.864 698 D CB -0.245 40.528 40.800 -0.044 0.000 0.933 698 D HN 0.553 nan 8.370 nan 0.000 0.499 699 D N 0.636 121.040 120.400 0.006 0.000 2.091 699 D HA -0.080 4.560 4.640 -0.001 0.000 0.199 699 D C 1.904 178.249 176.300 0.074 0.000 0.980 699 D CA 0.657 54.687 54.000 0.049 0.000 0.831 699 D CB -0.179 40.649 40.800 0.046 0.000 0.987 699 D HN 0.298 nan 8.370 nan 0.000 0.460 700 E N 0.244 120.476 120.200 0.052 0.000 2.130 700 E HA -0.141 4.209 4.350 -0.001 0.000 0.196 700 E C 2.189 178.826 176.600 0.061 0.000 0.998 700 E CA 0.693 57.144 56.400 0.084 0.000 0.806 700 E CB 0.121 29.881 29.700 0.100 0.000 0.738 700 E HN 0.074 nan 8.360 nan 0.000 0.459 701 V N 0.385 120.295 119.914 -0.006 0.000 2.255 701 V HA -0.255 3.865 4.120 -0.001 0.000 0.243 701 V C 2.207 178.237 176.094 -0.107 0.000 1.038 701 V CA 2.212 64.459 62.300 -0.089 0.000 1.008 701 V CB -0.583 31.135 31.823 -0.175 0.000 0.645 701 V HN 0.322 nan 8.190 nan 0.000 0.449 702 H N 0.277 119.263 119.070 -0.140 0.000 2.394 702 H HA -0.213 4.343 4.556 -0.001 0.000 0.297 702 H C 2.453 177.743 175.328 -0.064 0.000 1.113 702 H CA 2.380 58.360 56.048 -0.113 0.000 1.277 702 H CB -0.058 29.659 29.762 -0.075 0.000 1.370 702 H HN 0.215 nan 8.280 nan 0.000 0.506 703 R N -0.617 119.882 120.500 -0.002 0.000 2.070 703 R HA -0.100 4.240 4.340 -0.001 0.000 0.233 703 R C 2.372 178.639 176.300 -0.055 0.000 1.137 703 R CA 1.634 57.725 56.100 -0.016 0.000 0.945 703 R CB -0.252 30.086 30.300 0.064 0.000 0.845 703 R HN 0.234 nan 8.270 nan 0.000 0.430 704 V N 0.327 120.219 119.914 -0.038 0.000 2.490 704 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 704 V C 2.267 178.342 176.094 -0.030 0.000 1.061 704 V CA 1.398 63.652 62.300 -0.078 0.000 1.064 704 V CB -0.309 31.391 31.823 -0.205 0.000 0.670 704 V HN 0.164 nan 8.190 nan 0.000 0.461 705 V N -0.218 119.644 119.914 -0.086 0.000 2.270 705 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 705 V C 2.632 178.710 176.094 -0.027 0.000 1.043 705 V CA 1.829 64.098 62.300 -0.051 0.000 1.014 705 V CB -0.624 31.082 31.823 -0.196 0.000 0.645 705 V HN 0.506 nan 8.190 nan 0.000 0.447 706 E N 0.543 120.652 120.200 -0.152 0.000 2.118 706 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 706 E C 2.338 178.910 176.600 -0.046 0.000 0.992 706 E CA 1.593 57.921 56.400 -0.120 0.000 0.804 706 E CB -0.682 28.907 29.700 -0.186 0.000 0.741 706 E HN 0.577 nan 8.360 nan 0.000 0.458 707 A N 0.098 122.882 122.820 -0.061 0.000 1.940 707 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 707 A C 2.088 179.600 177.584 -0.119 0.000 1.176 707 A CA 1.389 53.361 52.037 -0.109 0.000 0.631 707 A CB -1.028 17.878 19.000 -0.157 0.000 0.814 707 A HN 0.361 nan 8.150 nan 0.000 0.446 708 W N -0.325 120.965 121.300 -0.016 0.000 2.523 708 W HA 0.046 4.705 4.660 -0.000 0.000 0.278 708 W C 2.235 178.765 176.519 0.018 0.000 1.236 708 W CA 0.982 58.344 57.345 0.029 0.000 1.306 708 W CB 0.158 29.660 29.460 0.070 0.000 1.101 708 W HN 0.198 nan 8.180 nan 0.000 0.577 709 K N 0.196 120.733 120.400 0.228 0.000 2.209 709 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 709 K C 1.707 178.357 176.600 0.083 0.000 1.048 709 K CA 0.943 57.306 56.287 0.127 0.000 0.940 709 K CB -0.331 32.202 32.500 0.056 0.000 0.729 709 K HN 0.252 nan 8.250 nan 0.000 0.451 710 L N 0.223 121.480 121.223 0.057 0.000 2.068 710 L HA -0.087 4.252 4.340 -0.001 0.000 0.204 710 L C 2.053 178.944 176.870 0.035 0.000 1.076 710 L CA 1.013 55.866 54.840 0.021 0.000 0.753 710 L CB -0.233 41.817 42.059 -0.015 0.000 0.910 710 L HN 0.075 nan 8.230 nan 0.000 0.439 711 R N 0.301 120.832 120.500 0.052 0.000 2.357 711 R HA 0.074 4.414 4.340 -0.001 0.000 0.202 711 R C 0.322 176.709 176.300 0.145 0.000 1.047 711 R CA 0.501 56.644 56.100 0.072 0.000 1.034 711 R CB -0.170 30.131 30.300 0.002 0.000 0.875 711 R HN 0.408 nan 8.270 nan 0.000 0.473 712 G N -1.051 107.829 108.800 0.133 0.000 2.376 712 G HA2 0.400 4.360 3.960 -0.001 0.000 0.302 712 G HA3 0.400 4.360 3.960 -0.001 0.000 0.302 712 G C -1.735 173.192 174.900 0.046 0.000 1.586 712 G CA -0.442 44.710 45.100 0.086 0.000 0.907 712 G HN 0.142 nan 8.290 nan 0.000 0.655 713 A N 1.190 124.004 122.820 -0.010 0.000 2.264 713 A HA 0.938 5.258 4.320 -0.001 0.000 0.304 713 A C -2.061 175.450 177.584 -0.123 0.000 1.100 713 A CA -1.445 50.556 52.037 -0.060 0.000 0.839 713 A CB 0.604 19.559 19.000 -0.075 0.000 1.121 713 A HN 0.634 nan 8.150 nan 0.000 0.496 714 P HA 0.079 nan 4.420 nan 0.000 0.270 714 P C -1.126 175.886 177.300 -0.481 0.000 1.242 714 P CA 0.278 63.131 63.100 -0.412 0.000 0.768 714 P CB 0.588 31.847 31.700 -0.736 0.000 0.820 715 D N 3.909 124.164 120.400 -0.243 0.000 2.639 715 D HA 0.115 4.755 4.640 -0.001 0.000 0.233 715 D C -0.132 176.175 176.300 0.012 0.000 1.161 715 D CA -0.558 53.364 54.000 -0.129 0.000 1.003 715 D CB -0.746 40.015 40.800 -0.064 0.000 1.034 715 D HN 0.268 nan 8.370 nan 0.000 0.514 716 Y N 1.093 121.360 120.300 -0.055 0.000 2.357 716 Y HA 0.235 4.785 4.550 -0.000 0.000 0.340 716 Y C 0.700 176.551 175.900 -0.082 0.000 1.260 716 Y CA -1.076 56.977 58.100 -0.079 0.000 1.425 716 Y CB 0.886 39.304 38.460 -0.071 0.000 1.326 716 Y HN 0.093 nan 8.280 nan 0.000 0.580 717 I N 1.098 121.690 120.570 0.038 0.000 2.833 717 I HA 0.054 4.224 4.170 -0.001 0.000 0.286 717 I C 0.961 177.022 176.117 -0.092 0.000 1.287 717 I CA -0.122 61.155 61.300 -0.038 0.000 1.046 717 I CB 0.768 38.702 38.000 -0.110 0.000 1.612 717 I HN 0.658 nan 8.210 nan 0.000 0.585 718 E N 1.752 121.935 120.200 -0.029 0.000 2.324 718 E HA -0.352 3.998 4.350 -0.001 0.000 0.205 718 E C 1.528 178.088 176.600 -0.068 0.000 1.031 718 E CA 1.837 58.207 56.400 -0.050 0.000 0.836 718 E CB 0.265 29.963 29.700 -0.002 0.000 0.742 718 E HN 0.666 nan 8.360 nan 0.000 0.491 719 D N 0.597 120.970 120.400 -0.046 0.000 2.133 719 D HA -0.216 4.423 4.640 -0.001 0.000 0.195 719 D C 1.958 178.227 176.300 -0.051 0.000 0.997 719 D CA 1.349 55.346 54.000 -0.005 0.000 0.840 719 D CB -0.357 40.483 40.800 0.066 0.000 0.947 719 D HN 0.442 nan 8.370 nan 0.000 0.452 720 I N -0.114 120.298 120.570 -0.264 0.000 2.151 720 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 720 I C 1.958 177.947 176.117 -0.213 0.000 1.080 720 I CA 1.135 62.139 61.300 -0.494 0.000 1.339 720 I CB -0.012 37.377 38.000 -1.018 0.000 1.039 720 I HN 0.063 nan 8.210 nan 0.000 0.409 721 L N 0.742 121.855 121.223 -0.184 0.000 2.552 721 L HA 0.147 4.486 4.340 -0.001 0.000 0.227 721 L C 0.976 177.816 176.870 -0.050 0.000 1.146 721 L CA 0.025 54.797 54.840 -0.112 0.000 0.858 721 L CB -0.513 41.466 42.059 -0.133 0.000 0.969 721 L HN 0.299 nan 8.230 nan 0.000 0.451 722 A N 0.000 122.803 122.820 -0.029 0.000 2.254 722 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 722 A CA 0.000 52.037 52.037 0.000 0.000 0.836 722 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 722 A HN 0.000 nan 8.150 nan 0.000 0.486