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 2c0l_1_A DATA FIRST_RESID 335 DATA SEQUENCE HPQPFEEGLR RLQEGDLPNA VLLFEAAVQQ DPKHMEAWQY LGTTQAENEQ DATA SEQUENCE ELLAISALRR CLELKPDNQT ALMALAVSFT NESLQRQACE ILRDWLRYTP DATA SEQUENCE AYAHLVXXXX XXXXXXXXXP SKRILGSLLS DSLFLEVKEL FLAAVRLDPT DATA SEQUENCE SIDPDVQCGL GVLFNLSGEY DKAVDCFTAA LSVRPNDYLL WNKLGATLAN DATA SEQUENCE GNQSEEAVAA YRRALELQPG YIRSRYNLGI SCINLGAHRE AVEHFLEALN DATA SEQUENCE MQRKSRGPRG EGGAMSENIW STLRLALSML GQSDAYGAAD ARDLSTLLTM DATA SEQUENCE FGLPQ 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 335 H HA 0.000 nan 4.556 nan 0.000 0.296 335 H C 0.000 175.333 175.328 0.009 0.000 0.993 335 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 335 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 336 P HA -0.148 nan 4.420 nan 0.000 0.215 336 P C 0.360 177.708 177.300 0.079 0.000 1.157 336 P CA 1.347 64.481 63.100 0.057 0.000 0.863 336 P CB 0.655 32.362 31.700 0.012 0.000 0.787 337 Q N -0.970 118.884 119.800 0.090 0.000 2.907 337 Q HA 0.243 4.583 4.340 0.000 0.000 0.262 337 Q C -2.057 174.024 176.000 0.135 0.000 0.997 337 Q CA -2.015 53.857 55.803 0.116 0.000 0.797 337 Q CB 1.361 30.154 28.738 0.091 0.000 1.228 337 Q HN 0.083 nan 8.270 nan 0.000 0.466 338 P HA -0.166 nan 4.420 nan 0.000 0.215 338 P C 1.175 178.550 177.300 0.125 0.000 1.157 338 P CA 0.914 64.081 63.100 0.111 0.000 0.868 338 P CB -0.030 31.726 31.700 0.094 0.000 0.788 339 F N 1.087 121.084 119.950 0.079 0.000 2.069 339 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 339 F C 2.176 178.044 175.800 0.113 0.000 1.113 339 F CA 1.741 59.818 58.000 0.129 0.000 1.214 339 F CB -0.801 38.228 39.000 0.050 0.000 0.978 339 F HN -0.181 nan 8.300 nan 0.000 0.474 340 E N 0.485 120.655 120.200 -0.049 0.000 2.077 340 E HA -0.221 4.129 4.350 0.000 0.000 0.193 340 E C 2.242 178.732 176.600 -0.183 0.000 0.989 340 E CA 1.543 57.829 56.400 -0.189 0.000 0.800 340 E CB -0.452 29.257 29.700 0.015 0.000 0.746 340 E HN 0.640 nan 8.360 nan 0.000 0.452 341 E N -0.850 119.293 120.200 -0.095 0.000 2.110 341 E HA -0.141 4.209 4.350 0.000 0.000 0.193 341 E C 2.003 178.485 176.600 -0.196 0.000 0.988 341 E CA 1.071 57.413 56.400 -0.096 0.000 0.804 341 E CB -0.310 29.387 29.700 -0.005 0.000 0.745 341 E HN 0.337 nan 8.360 nan 0.000 0.458 342 G N 1.339 109.959 108.800 -0.301 0.000 2.418 342 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 342 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 342 G C 1.577 176.194 174.900 -0.471 0.000 1.158 342 G CA 0.646 45.364 45.100 -0.637 0.000 0.771 342 G HN 0.216 nan 8.290 nan 0.000 0.545 343 L N -0.348 120.694 121.223 -0.302 0.000 2.131 343 L HA -0.021 4.319 4.340 0.000 0.000 0.210 343 L C 3.149 179.922 176.870 -0.162 0.000 1.092 343 L CA 0.751 55.442 54.840 -0.248 0.000 0.759 343 L CB -0.277 41.486 42.059 -0.492 0.000 0.903 343 L HN 0.172 nan 8.230 nan 0.000 0.435 344 R N -0.638 119.763 120.500 -0.165 0.000 2.090 344 R HA -0.069 4.271 4.340 0.000 0.000 0.228 344 R C 2.448 178.692 176.300 -0.094 0.000 1.110 344 R CA 0.654 56.690 56.100 -0.106 0.000 0.973 344 R CB -0.125 30.120 30.300 -0.090 0.000 0.869 344 R HN 0.241 nan 8.270 nan 0.000 0.440 345 R N 0.937 121.356 120.500 -0.135 0.000 2.073 345 R HA -0.110 4.230 4.340 0.000 0.000 0.234 345 R C 2.246 178.492 176.300 -0.090 0.000 1.134 345 R CA 0.938 56.963 56.100 -0.125 0.000 0.952 345 R CB -1.090 29.098 30.300 -0.187 0.000 0.850 345 R HN 0.170 nan 8.270 nan 0.000 0.433 346 L N 1.508 122.683 121.223 -0.080 0.000 2.042 346 L HA -0.204 4.136 4.340 0.000 0.000 0.210 346 L C 2.352 179.234 176.870 0.020 0.000 1.076 346 L CA 1.914 56.761 54.840 0.013 0.000 0.749 346 L CB -0.683 41.457 42.059 0.135 0.000 0.893 346 L HN 0.142 nan 8.230 nan 0.000 0.432 347 Q N -0.067 119.737 119.800 0.006 0.000 2.084 347 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 347 Q C 1.874 177.871 176.000 -0.005 0.000 0.978 347 Q CA 2.020 57.834 55.803 0.019 0.000 0.844 347 Q CB -0.092 28.649 28.738 0.004 0.000 0.898 347 Q HN 0.681 nan 8.270 nan 0.000 0.426 348 E N -1.324 118.860 120.200 -0.026 0.000 2.502 348 E HA 0.122 4.472 4.350 0.000 0.000 0.194 348 E C 0.533 177.106 176.600 -0.045 0.000 1.062 348 E CA 0.353 56.733 56.400 -0.033 0.000 0.867 348 E CB 0.186 29.864 29.700 -0.037 0.000 0.888 348 E HN 0.528 nan 8.360 nan 0.000 0.510 349 G N 2.290 111.057 108.800 -0.054 0.000 2.147 349 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 349 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 349 G C -0.089 174.779 174.900 -0.053 0.000 1.005 349 G CA 0.222 45.277 45.100 -0.074 0.000 0.713 349 G HN 0.284 nan 8.290 nan 0.000 0.515 350 D N 0.661 121.030 120.400 -0.051 0.000 2.767 350 D HA 0.390 5.030 4.640 0.000 0.000 0.241 350 D C 2.060 178.327 176.300 -0.055 0.000 1.187 350 D CA -0.483 53.485 54.000 -0.052 0.000 0.999 350 D CB -0.329 40.433 40.800 -0.063 0.000 1.042 350 D HN 0.324 nan 8.370 nan 0.000 0.510 351 L N 1.546 122.754 121.223 -0.026 0.000 1.970 351 L HA -0.123 4.217 4.340 0.000 0.000 0.212 351 L C -0.480 176.380 176.870 -0.018 0.000 1.071 351 L CA 1.297 56.137 54.840 0.001 0.000 0.751 351 L CB -1.686 40.399 42.059 0.043 0.000 0.889 351 L HN 0.238 nan 8.230 nan 0.000 0.432 352 P HA -0.160 nan 4.420 nan 0.000 0.215 352 P C 1.152 178.414 177.300 -0.064 0.000 1.157 352 P CA 1.438 64.522 63.100 -0.026 0.000 0.874 352 P CB -0.089 31.598 31.700 -0.022 0.000 0.790 353 N N -0.895 117.753 118.700 -0.087 0.000 2.244 353 N HA -0.091 4.649 4.740 0.000 0.000 0.183 353 N C 1.691 177.067 175.510 -0.223 0.000 1.016 353 N CA 1.408 54.380 53.050 -0.129 0.000 0.866 353 N CB -0.713 37.708 38.487 -0.111 0.000 0.980 353 N HN 0.062 nan 8.380 nan 0.000 0.430 354 A N 0.848 123.510 122.820 -0.262 0.000 1.902 354 A HA -0.074 4.246 4.320 0.000 0.000 0.217 354 A C 2.548 179.750 177.584 -0.636 0.000 1.181 354 A CA 1.099 52.811 52.037 -0.542 0.000 0.623 354 A CB -0.802 17.963 19.000 -0.392 0.000 0.818 354 A HN 0.087 nan 8.150 nan 0.000 0.443 355 V N 0.177 119.968 119.914 -0.204 0.000 2.287 355 V HA -0.288 3.832 4.120 0.000 0.000 0.248 355 V C 2.591 178.645 176.094 -0.067 0.000 1.053 355 V CA 2.167 64.464 62.300 -0.005 0.000 1.027 355 V CB -0.663 31.189 31.823 0.048 0.000 0.646 355 V HN 0.598 nan 8.190 nan 0.000 0.447 356 L N -1.124 120.024 121.223 -0.125 0.000 2.083 356 L HA -0.184 4.156 4.340 0.000 0.000 0.209 356 L C 2.344 179.119 176.870 -0.158 0.000 1.083 356 L CA 1.354 56.124 54.840 -0.116 0.000 0.752 356 L CB -0.463 41.526 42.059 -0.117 0.000 0.899 356 L HN 0.308 nan 8.230 nan 0.000 0.433 357 L N -1.414 119.651 121.223 -0.263 0.000 2.109 357 L HA -0.169 4.171 4.340 0.000 0.000 0.207 357 L C 2.421 179.216 176.870 -0.126 0.000 1.086 357 L CA 1.332 56.016 54.840 -0.259 0.000 0.760 357 L CB -0.396 41.441 42.059 -0.370 0.000 0.910 357 L HN 0.128 nan 8.230 nan 0.000 0.437 358 F N 0.022 119.932 119.950 -0.067 0.000 2.146 358 F HA -0.201 4.326 4.527 0.000 0.000 0.298 358 F C 2.532 178.230 175.800 -0.170 0.000 1.096 358 F CA 0.709 58.666 58.000 -0.072 0.000 1.275 358 F CB -0.201 38.786 39.000 -0.021 0.000 1.008 358 F HN 0.082 nan 8.300 nan 0.000 0.480 359 E N 0.531 120.748 120.200 0.029 0.000 2.085 359 E HA -0.241 4.109 4.350 0.000 0.000 0.194 359 E C 2.358 178.898 176.600 -0.100 0.000 0.994 359 E CA 1.007 57.356 56.400 -0.085 0.000 0.801 359 E CB -0.259 29.415 29.700 -0.044 0.000 0.743 359 E HN 0.401 nan 8.360 nan 0.000 0.453 360 A N 1.252 124.032 122.820 -0.067 0.000 1.969 360 A HA -0.077 4.243 4.320 0.000 0.000 0.218 360 A C 2.336 179.901 177.584 -0.031 0.000 1.169 360 A CA 1.535 53.540 52.037 -0.053 0.000 0.635 360 A CB -0.444 18.516 19.000 -0.067 0.000 0.810 360 A HN 0.296 nan 8.150 nan 0.000 0.445 361 A N -0.013 122.797 122.820 -0.016 0.000 1.873 361 A HA -0.002 4.318 4.320 0.000 0.000 0.215 361 A C 2.252 179.789 177.584 -0.078 0.000 1.186 361 A CA 2.031 54.075 52.037 0.012 0.000 0.616 361 A CB -1.161 17.867 19.000 0.048 0.000 0.823 361 A HN 1.153 nan 8.150 nan 0.000 0.442 362 V N -2.626 117.125 119.914 -0.273 0.000 3.041 362 V HA -0.154 3.966 4.120 0.000 0.000 0.260 362 V C 1.911 177.905 176.094 -0.167 0.000 1.105 362 V CA 1.959 64.005 62.300 -0.424 0.000 1.125 362 V CB -0.857 30.189 31.823 -1.295 0.000 0.730 362 V HN 0.578 nan 8.190 nan 0.000 0.479 363 Q N 1.014 120.750 119.800 -0.107 0.000 2.096 363 Q HA -0.125 4.215 4.340 0.000 0.000 0.197 363 Q C 2.432 178.440 176.000 0.014 0.000 0.964 363 Q CA 1.834 57.624 55.803 -0.022 0.000 0.838 363 Q CB -0.138 28.587 28.738 -0.022 0.000 0.906 363 Q HN 0.931 nan 8.270 nan 0.000 0.444 364 Q N -0.086 119.724 119.800 0.015 0.000 2.389 364 Q HA -0.030 4.310 4.340 0.000 0.000 0.204 364 Q C -0.237 175.790 176.000 0.046 0.000 0.944 364 Q CA 0.776 56.599 55.803 0.034 0.000 0.908 364 Q CB 0.392 29.154 28.738 0.039 0.000 1.002 364 Q HN -0.025 nan 8.270 nan 0.000 0.493 365 D N 0.143 120.576 120.400 0.055 0.000 2.411 365 D HA 0.236 4.876 4.640 0.000 0.000 0.239 365 D C -2.388 173.982 176.300 0.116 0.000 1.307 365 D CA -2.083 51.963 54.000 0.076 0.000 0.930 365 D CB 1.604 42.445 40.800 0.069 0.000 1.395 365 D HN -0.223 nan 8.370 nan 0.000 0.536 366 P HA -0.090 nan 4.420 nan 0.000 0.223 366 P C 0.911 178.447 177.300 0.394 0.000 1.144 366 P CA 0.753 64.037 63.100 0.308 0.000 0.783 366 P CB 0.347 32.194 31.700 0.245 0.000 0.771 367 K N -1.836 118.702 120.400 0.230 0.000 2.444 367 K HA -0.012 4.308 4.320 0.000 0.000 0.193 367 K C 0.326 177.049 176.600 0.205 0.000 1.024 367 K CA 0.037 56.436 56.287 0.186 0.000 1.077 367 K CB -0.817 31.735 32.500 0.086 0.000 0.833 367 K HN 0.417 nan 8.250 nan 0.000 0.517 368 H N 2.219 121.347 119.070 0.097 0.000 3.216 368 H HA 0.050 4.606 4.556 0.000 0.000 0.263 368 H C 1.586 176.947 175.328 0.055 0.000 1.601 368 H CA -0.402 55.635 56.048 -0.019 0.000 1.509 368 H CB 0.330 30.010 29.762 -0.138 0.000 1.759 368 H HN -0.049 nan 8.280 nan 0.000 0.533 369 M N 3.019 122.789 119.600 0.283 0.000 2.108 369 M HA -0.193 4.287 4.480 0.000 0.000 0.261 369 M C 1.693 178.083 176.300 0.150 0.000 1.066 369 M CA 1.917 57.362 55.300 0.241 0.000 1.107 369 M CB -0.356 32.313 32.600 0.115 0.000 1.356 369 M HN 0.710 nan 8.290 nan 0.000 0.406 370 E N -0.445 119.785 120.200 0.051 0.000 2.204 370 E HA -0.101 4.249 4.350 0.000 0.000 0.194 370 E C 1.855 178.314 176.600 -0.234 0.000 0.989 370 E CA 0.984 57.348 56.400 -0.060 0.000 0.824 370 E CB 0.025 29.664 29.700 -0.103 0.000 0.756 370 E HN 0.630 nan 8.360 nan 0.000 0.477 371 A N 0.154 122.571 122.820 -0.671 0.000 1.930 371 A HA -0.163 4.157 4.320 0.000 0.000 0.217 371 A C 1.695 179.106 177.584 -0.287 0.000 1.175 371 A CA 1.028 52.690 52.037 -0.625 0.000 0.627 371 A CB -0.974 17.467 19.000 -0.931 0.000 0.815 371 A HN 0.454 nan 8.150 nan 0.000 0.443 372 W N -0.096 121.119 121.300 -0.142 0.000 2.388 372 W HA -0.135 4.525 4.660 0.000 0.000 0.294 372 W C 2.629 179.103 176.519 -0.075 0.000 1.212 372 W CA 1.329 58.634 57.345 -0.066 0.000 1.271 372 W CB -0.076 29.361 29.460 -0.039 0.000 1.126 372 W HN 0.503 nan 8.180 nan 0.000 0.535 373 Q N -0.350 119.536 119.800 0.143 0.000 1.993 373 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 373 Q C 1.907 177.841 176.000 -0.111 0.000 0.984 373 Q CA 1.881 57.687 55.803 0.006 0.000 0.837 373 Q CB -0.838 27.877 28.738 -0.039 0.000 0.902 373 Q HN 0.357 nan 8.270 nan 0.000 0.423 374 Y N 0.212 120.386 120.300 -0.210 0.000 2.421 374 Y HA -0.186 4.365 4.550 0.000 0.000 0.292 374 Y C 2.043 177.713 175.900 -0.383 0.000 1.136 374 Y CA 0.786 58.640 58.100 -0.410 0.000 1.255 374 Y CB 0.002 37.924 38.460 -0.897 0.000 0.991 374 Y HN 0.260 nan 8.280 nan 0.000 0.552 375 L N -0.369 120.777 121.223 -0.128 0.000 2.093 375 L HA 0.000 4.341 4.340 0.000 0.000 0.208 375 L C 2.263 179.211 176.870 0.130 0.000 1.085 375 L CA 2.006 56.902 54.840 0.093 0.000 0.755 375 L CB -1.063 41.045 42.059 0.081 0.000 0.904 375 L HN 0.144 nan 8.230 nan 0.000 0.435 376 G N -1.411 107.447 108.800 0.097 0.000 2.424 376 G HA2 -0.242 3.718 3.960 0.000 0.000 0.214 376 G HA3 -0.242 3.718 3.960 0.000 0.000 0.214 376 G C 1.484 176.409 174.900 0.041 0.000 1.202 376 G CA 1.233 46.379 45.100 0.077 0.000 0.793 376 G HN 0.475 nan 8.290 nan 0.000 0.534 377 T N -1.011 113.536 114.554 -0.011 0.000 2.759 377 T HA -0.148 4.202 4.350 0.000 0.000 0.269 377 T C 2.278 177.017 174.700 0.065 0.000 1.042 377 T CA 2.236 64.327 62.100 -0.015 0.000 1.140 377 T CB -0.864 67.932 68.868 -0.120 0.000 0.864 377 T HN 0.184 nan 8.240 nan 0.000 0.455 378 T N 1.423 116.050 114.554 0.121 0.000 2.857 378 T HA -0.010 4.340 4.350 0.000 0.000 0.266 378 T C 2.166 176.965 174.700 0.164 0.000 1.048 378 T CA 0.809 63.028 62.100 0.198 0.000 1.139 378 T CB -0.230 68.856 68.868 0.364 0.000 0.874 378 T HN 0.294 nan 8.240 nan 0.000 0.455 379 Q N 0.653 120.539 119.800 0.144 0.000 2.224 379 Q HA 0.099 4.439 4.340 0.000 0.000 0.203 379 Q C 2.650 178.708 176.000 0.097 0.000 0.970 379 Q CA 1.147 57.019 55.803 0.115 0.000 0.865 379 Q CB -0.447 28.357 28.738 0.110 0.000 0.922 379 Q HN 0.567 nan 8.270 nan 0.000 0.445 380 A N 1.213 124.092 122.820 0.097 0.000 1.877 380 A HA -0.192 4.128 4.320 0.000 0.000 0.216 380 A C 1.880 179.554 177.584 0.151 0.000 1.186 380 A CA 1.434 53.530 52.037 0.099 0.000 0.620 380 A CB -0.404 18.645 19.000 0.081 0.000 0.822 380 A HN 0.379 nan 8.150 nan 0.000 0.443 381 E N -0.566 119.750 120.200 0.193 0.000 2.268 381 E HA -0.156 4.194 4.350 0.000 0.000 0.195 381 E C 1.174 177.919 176.600 0.241 0.000 0.995 381 E CA 0.909 57.498 56.400 0.314 0.000 0.836 381 E CB -0.143 29.681 29.700 0.207 0.000 0.763 381 E HN 0.591 nan 8.360 nan 0.000 0.491 382 N N 0.986 119.772 118.700 0.142 0.000 2.322 382 N HA -0.074 4.666 4.740 0.000 0.000 0.194 382 N C -0.523 175.004 175.510 0.028 0.000 1.126 382 N CA 0.239 53.339 53.050 0.084 0.000 0.845 382 N CB 0.222 38.753 38.487 0.072 0.000 0.976 382 N HN -0.101 nan 8.380 nan 0.000 0.475 383 E N 0.080 120.298 120.200 0.029 0.000 2.340 383 E HA -0.206 4.144 4.350 0.000 0.000 0.240 383 E C -1.238 175.330 176.600 -0.053 0.000 1.154 383 E CA 0.513 56.882 56.400 -0.050 0.000 0.717 383 E CB -1.549 28.038 29.700 -0.188 0.000 1.250 383 E HN 0.337 nan 8.360 nan 0.000 0.386 384 Q N 0.243 120.047 119.800 0.006 0.000 3.122 384 Q HA 0.167 4.507 4.340 0.000 0.000 0.282 384 Q C 0.475 176.499 176.000 0.039 0.000 0.947 384 Q CA -0.114 55.701 55.803 0.019 0.000 0.812 384 Q CB 1.286 30.046 28.738 0.037 0.000 1.333 384 Q HN 0.315 nan 8.270 nan 0.000 0.430 385 E N 1.345 121.565 120.200 0.034 0.000 2.077 385 E HA -0.093 4.257 4.350 0.000 0.000 0.193 385 E C 1.374 178.008 176.600 0.058 0.000 0.989 385 E CA 1.184 57.613 56.400 0.049 0.000 0.800 385 E CB 0.239 29.972 29.700 0.056 0.000 0.746 385 E HN 0.488 nan 8.360 nan 0.000 0.452 386 L N -0.067 121.192 121.223 0.060 0.000 2.109 386 L HA -0.108 4.232 4.340 0.000 0.000 0.207 386 L C 2.343 179.257 176.870 0.073 0.000 1.086 386 L CA 0.714 55.596 54.840 0.070 0.000 0.760 386 L CB -0.377 41.720 42.059 0.063 0.000 0.910 386 L HN 0.230 nan 8.230 nan 0.000 0.437 387 L N -0.403 120.863 121.223 0.071 0.000 2.156 387 L HA -0.109 4.231 4.340 0.000 0.000 0.208 387 L C 2.879 179.808 176.870 0.099 0.000 1.095 387 L CA 0.855 55.749 54.840 0.090 0.000 0.770 387 L CB -0.633 41.478 42.059 0.087 0.000 0.914 387 L HN 0.205 nan 8.230 nan 0.000 0.439 388 A N 0.663 123.529 122.820 0.077 0.000 1.858 388 A HA -0.183 4.137 4.320 0.000 0.000 0.216 388 A C 2.213 179.818 177.584 0.036 0.000 1.190 388 A CA 1.432 53.508 52.037 0.065 0.000 0.617 388 A CB -0.662 18.366 19.000 0.047 0.000 0.827 388 A HN 0.282 nan 8.150 nan 0.000 0.443 389 I N -0.508 120.072 120.570 0.017 0.000 2.118 389 I HA -0.300 3.870 4.170 0.000 0.000 0.241 389 I C 2.887 179.012 176.117 0.014 0.000 1.070 389 I CA 1.746 63.035 61.300 -0.019 0.000 1.327 389 I CB -0.357 37.674 38.000 0.052 0.000 1.034 389 I HN 0.440 nan 8.210 nan 0.000 0.405 390 S N 0.303 116.036 115.700 0.055 0.000 2.359 390 S HA -0.269 4.201 4.470 0.000 0.000 0.223 390 S C 2.172 176.791 174.600 0.031 0.000 1.039 390 S CA 1.794 60.025 58.200 0.051 0.000 1.042 390 S CB -0.300 62.952 63.200 0.087 0.000 0.915 390 S HN 0.502 nan 8.310 nan 0.000 0.439 391 A N 1.346 124.246 122.820 0.133 0.000 1.877 391 A HA 0.054 4.375 4.320 0.000 0.000 0.216 391 A C 2.263 179.910 177.584 0.104 0.000 1.186 391 A CA 1.525 53.724 52.037 0.271 0.000 0.620 391 A CB -0.912 18.319 19.000 0.385 0.000 0.822 391 A HN 0.577 nan 8.150 nan 0.000 0.443 392 L N -1.119 120.131 121.223 0.044 0.000 2.042 392 L HA -0.242 4.098 4.340 0.000 0.000 0.210 392 L C 2.878 179.709 176.870 -0.064 0.000 1.076 392 L CA 1.753 56.583 54.840 -0.016 0.000 0.749 392 L CB -0.495 41.524 42.059 -0.065 0.000 0.893 392 L HN 0.354 nan 8.230 nan 0.000 0.432 393 R N -0.789 119.665 120.500 -0.077 0.000 2.081 393 R HA -0.106 4.235 4.340 0.000 0.000 0.235 393 R C 2.510 178.705 176.300 -0.175 0.000 1.131 393 R CA 0.923 56.974 56.100 -0.082 0.000 0.960 393 R CB -0.213 30.066 30.300 -0.034 0.000 0.856 393 R HN 0.207 nan 8.270 nan 0.000 0.436 394 R N 0.365 120.670 120.500 -0.325 0.000 2.073 394 R HA -0.147 4.193 4.340 0.000 0.000 0.234 394 R C 2.464 178.449 176.300 -0.525 0.000 1.134 394 R CA 1.326 57.049 56.100 -0.628 0.000 0.952 394 R CB -1.226 28.220 30.300 -1.423 0.000 0.850 394 R HN 0.347 nan 8.270 nan 0.000 0.433 395 C N 0.949 120.059 119.300 -0.318 0.000 2.398 395 C HA -0.104 4.356 4.460 0.000 0.000 0.276 395 C C 2.712 177.650 174.990 -0.086 0.000 1.222 395 C CA 0.836 59.801 59.018 -0.088 0.000 1.746 395 C CB -1.124 26.643 27.740 0.045 0.000 2.039 395 C HN 0.439 nan 8.230 nan 0.000 0.470 396 L N 0.233 121.406 121.223 -0.083 0.000 2.275 396 L HA -0.069 4.271 4.340 0.000 0.000 0.215 396 L C 2.680 179.510 176.870 -0.068 0.000 1.119 396 L CA 1.474 56.281 54.840 -0.056 0.000 0.790 396 L CB -0.741 41.306 42.059 -0.020 0.000 0.919 396 L HN 0.489 nan 8.230 nan 0.000 0.443 397 E N 0.356 120.492 120.200 -0.105 0.000 2.072 397 E HA -0.182 4.168 4.350 0.000 0.000 0.191 397 E C 2.274 178.823 176.600 -0.086 0.000 0.985 397 E CA 0.946 57.288 56.400 -0.098 0.000 0.801 397 E CB 0.049 29.665 29.700 -0.141 0.000 0.750 397 E HN 0.472 nan 8.360 nan 0.000 0.452 398 L N -0.217 120.947 121.223 -0.098 0.000 2.217 398 L HA -0.005 4.335 4.340 0.000 0.000 0.211 398 L C 1.207 178.046 176.870 -0.050 0.000 1.107 398 L CA 0.778 55.584 54.840 -0.058 0.000 0.783 398 L CB 0.117 42.159 42.059 -0.028 0.000 0.919 398 L HN -0.103 nan 8.230 nan 0.000 0.442 399 K N -0.551 119.810 120.400 -0.065 0.000 2.793 399 K HA 0.198 4.518 4.320 0.000 0.000 0.269 399 K C -2.308 174.221 176.600 -0.117 0.000 1.124 399 K CA -1.102 55.133 56.287 -0.088 0.000 1.074 399 K CB 1.630 34.089 32.500 -0.069 0.000 1.322 399 K HN -0.302 nan 8.250 nan 0.000 0.532 400 P HA -0.167 nan 4.420 nan 0.000 0.219 400 P C 0.229 177.343 177.300 -0.309 0.000 1.146 400 P CA 1.167 64.182 63.100 -0.141 0.000 0.808 400 P CB 0.147 31.788 31.700 -0.097 0.000 0.779 401 D N -2.673 117.390 120.400 -0.561 0.000 2.358 401 D HA -0.027 4.614 4.640 0.000 0.000 0.224 401 D C 0.169 176.314 176.300 -0.259 0.000 1.123 401 D CA -0.280 53.275 54.000 -0.743 0.000 0.833 401 D CB -1.271 38.913 40.800 -1.025 0.000 0.946 401 D HN -0.023 nan 8.370 nan 0.000 0.505 402 N N 1.711 120.331 118.700 -0.134 0.000 2.406 402 N HA -0.046 4.694 4.740 0.000 0.000 0.274 402 N C 0.737 176.264 175.510 0.028 0.000 1.249 402 N CA 0.232 53.254 53.050 -0.046 0.000 0.951 402 N CB 0.761 39.233 38.487 -0.026 0.000 1.241 402 N HN 0.226 nan 8.380 nan 0.000 0.485 403 Q N 1.444 121.264 119.800 0.034 0.000 2.170 403 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 403 Q C 1.234 177.411 176.000 0.295 0.000 0.976 403 Q CA 1.534 57.420 55.803 0.138 0.000 0.858 403 Q CB 0.177 28.897 28.738 -0.030 0.000 0.907 403 Q HN 0.582 nan 8.270 nan 0.000 0.433 404 T N 0.462 115.107 114.554 0.151 0.000 2.777 404 T HA -0.088 4.262 4.350 0.000 0.000 0.266 404 T C 1.852 176.582 174.700 0.050 0.000 1.040 404 T CA 1.109 63.266 62.100 0.096 0.000 1.141 404 T CB -0.177 68.688 68.868 -0.004 0.000 0.868 404 T HN 0.385 nan 8.240 nan 0.000 0.444 405 A N 0.955 123.794 122.820 0.032 0.000 1.930 405 A HA 0.083 4.403 4.320 0.000 0.000 0.217 405 A C 2.246 179.851 177.584 0.035 0.000 1.175 405 A CA 1.003 53.044 52.037 0.007 0.000 0.627 405 A CB -0.695 18.304 19.000 -0.001 0.000 0.815 405 A HN 0.457 nan 8.150 nan 0.000 0.443 406 L N -1.759 119.540 121.223 0.126 0.000 2.027 406 L HA -0.188 4.152 4.340 0.000 0.000 0.206 406 L C 2.743 179.692 176.870 0.132 0.000 1.074 406 L CA 1.741 56.691 54.840 0.183 0.000 0.745 406 L CB -0.424 41.851 42.059 0.360 0.000 0.898 406 L HN 0.465 nan 8.230 nan 0.000 0.433 407 M N 0.140 119.827 119.600 0.146 0.000 2.086 407 M HA -0.146 4.334 4.480 0.000 0.000 0.261 407 M C 2.302 178.568 176.300 -0.058 0.000 1.067 407 M CA 2.134 57.398 55.300 -0.059 0.000 1.116 407 M CB -0.555 31.978 32.600 -0.111 0.000 1.348 407 M HN 0.179 nan 8.290 nan 0.000 0.407 408 A N -0.199 122.601 122.820 -0.034 0.000 1.908 408 A HA -0.154 4.166 4.320 0.000 0.000 0.218 408 A C 2.153 179.677 177.584 -0.101 0.000 1.181 408 A CA 1.921 53.926 52.037 -0.053 0.000 0.627 408 A CB -1.239 17.730 19.000 -0.051 0.000 0.818 408 A HN 0.577 nan 8.150 nan 0.000 0.445 409 L N -0.261 120.875 121.223 -0.146 0.000 2.046 409 L HA -0.036 4.304 4.340 0.000 0.000 0.208 409 L C 2.702 179.343 176.870 -0.381 0.000 1.077 409 L CA 2.158 56.795 54.840 -0.337 0.000 0.747 409 L CB -0.921 40.928 42.059 -0.352 0.000 0.896 409 L HN 0.353 nan 8.230 nan 0.000 0.432 410 A N -1.056 121.672 122.820 -0.154 0.000 1.917 410 A HA -0.195 4.125 4.320 0.000 0.000 0.219 410 A C 2.277 179.859 177.584 -0.002 0.000 1.182 410 A CA 2.209 54.232 52.037 -0.024 0.000 0.633 410 A CB -1.187 17.799 19.000 -0.023 0.000 0.819 410 A HN 0.327 nan 8.150 nan 0.000 0.448 411 V N -0.543 119.350 119.914 -0.034 0.000 2.343 411 V HA -0.213 3.907 4.120 0.000 0.000 0.247 411 V C 2.777 178.888 176.094 0.030 0.000 1.051 411 V CA 2.321 64.629 62.300 0.012 0.000 1.036 411 V CB -0.780 31.049 31.823 0.010 0.000 0.654 411 V HN 0.560 nan 8.190 nan 0.000 0.451 412 S N -0.782 114.898 115.700 -0.034 0.000 2.368 412 S HA -0.070 4.400 4.470 0.000 0.000 0.224 412 S C 1.784 176.449 174.600 0.109 0.000 1.029 412 S CA 1.434 59.627 58.200 -0.012 0.000 0.988 412 S CB -0.371 62.761 63.200 -0.115 0.000 0.838 412 S HN 0.590 nan 8.310 nan 0.000 0.462 413 F N 1.314 121.288 119.950 0.040 0.000 2.186 413 F HA -0.116 4.411 4.527 0.000 0.000 0.299 413 F C 2.823 178.646 175.800 0.039 0.000 1.090 413 F CA 0.667 58.689 58.000 0.037 0.000 1.307 413 F CB -0.544 38.474 39.000 0.032 0.000 1.019 413 F HN 0.161 nan 8.300 nan 0.000 0.489 414 T N -0.055 114.639 114.554 0.234 0.000 2.684 414 T HA -0.188 4.162 4.350 0.000 0.000 0.267 414 T C 1.577 176.360 174.700 0.139 0.000 1.036 414 T CA 1.417 63.611 62.100 0.156 0.000 1.148 414 T CB -0.353 68.590 68.868 0.124 0.000 0.863 414 T HN 0.156 nan 8.240 nan 0.000 0.436 415 N N 1.079 119.860 118.700 0.134 0.000 2.364 415 N HA -0.057 4.683 4.740 0.000 0.000 0.183 415 N C 1.526 177.107 175.510 0.118 0.000 1.022 415 N CA 0.701 53.823 53.050 0.120 0.000 0.883 415 N CB -0.133 38.419 38.487 0.108 0.000 0.965 415 N HN 0.376 nan 8.380 nan 0.000 0.438 416 E N 0.213 120.497 120.200 0.140 0.000 2.479 416 E HA 0.119 4.469 4.350 0.000 0.000 0.193 416 E C -0.136 176.516 176.600 0.087 0.000 1.049 416 E CA -0.097 56.376 56.400 0.122 0.000 0.870 416 E CB 0.014 29.814 29.700 0.165 0.000 0.944 416 E HN -0.002 nan 8.360 nan 0.000 0.492 417 S N 0.087 115.839 115.700 0.086 0.000 3.749 417 S HA -0.185 4.285 4.470 0.000 0.000 0.348 417 S C 0.210 174.826 174.600 0.027 0.000 1.045 417 S CA 0.280 58.513 58.200 0.055 0.000 1.051 417 S CB -1.634 61.592 63.200 0.043 0.000 0.898 417 S HN 0.281 nan 8.310 nan 0.000 0.472 418 L N 1.334 122.576 121.223 0.033 0.000 2.504 418 L HA 0.301 4.641 4.340 0.000 0.000 0.249 418 L C 1.439 178.299 176.870 -0.017 0.000 1.120 418 L CA -0.255 54.558 54.840 -0.044 0.000 0.997 418 L CB 0.659 42.619 42.059 -0.165 0.000 1.349 418 L HN 0.344 nan 8.230 nan 0.000 0.439 419 Q N 2.010 121.808 119.800 -0.003 0.000 2.046 419 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 419 Q C 2.204 178.226 176.000 0.037 0.000 0.975 419 Q CA 1.550 57.370 55.803 0.030 0.000 0.836 419 Q CB 0.166 28.904 28.738 -0.000 0.000 0.896 419 Q HN 0.625 nan 8.270 nan 0.000 0.428 420 R N 0.023 120.522 120.500 -0.002 0.000 2.094 420 R HA -0.238 4.102 4.340 0.000 0.000 0.239 420 R C 2.107 178.402 176.300 -0.008 0.000 1.137 420 R CA 2.292 58.391 56.100 -0.000 0.000 0.943 420 R CB -0.184 30.100 30.300 -0.028 0.000 0.850 420 R HN 0.362 nan 8.270 nan 0.000 0.433 421 Q N -0.107 119.643 119.800 -0.083 0.000 2.124 421 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 421 Q C 2.046 178.116 176.000 0.116 0.000 0.977 421 Q CA 1.844 57.575 55.803 -0.120 0.000 0.850 421 Q CB -0.162 28.235 28.738 -0.567 0.000 0.901 421 Q HN 0.491 nan 8.270 nan 0.000 0.429 422 A N -0.292 122.624 122.820 0.161 0.000 1.930 422 A HA -0.173 4.147 4.320 0.000 0.000 0.217 422 A C 2.174 179.830 177.584 0.119 0.000 1.175 422 A CA 1.257 53.437 52.037 0.238 0.000 0.627 422 A CB -0.864 18.249 19.000 0.188 0.000 0.815 422 A HN 0.517 nan 8.150 nan 0.000 0.443 423 C N -0.666 118.680 119.300 0.078 0.000 2.450 423 C HA -0.033 4.427 4.460 0.000 0.000 0.279 423 C C 2.588 177.608 174.990 0.050 0.000 1.335 423 C CA 0.968 60.002 59.018 0.026 0.000 1.749 423 C CB -1.199 26.564 27.740 0.038 0.000 1.963 423 C HN 0.673 nan 8.230 nan 0.000 0.501 424 E N 0.715 120.960 120.200 0.075 0.000 2.072 424 E HA -0.144 4.206 4.350 0.000 0.000 0.191 424 E C 1.981 178.655 176.600 0.123 0.000 0.985 424 E CA 1.010 57.459 56.400 0.082 0.000 0.801 424 E CB -0.066 29.677 29.700 0.072 0.000 0.750 424 E HN 0.500 nan 8.360 nan 0.000 0.452 425 I N 0.885 121.557 120.570 0.169 0.000 2.394 425 I HA -0.204 3.966 4.170 0.000 0.000 0.251 425 I C 2.240 178.486 176.117 0.215 0.000 1.136 425 I CA 1.193 62.612 61.300 0.198 0.000 1.425 425 I CB -0.770 37.357 38.000 0.212 0.000 1.079 425 I HN 0.175 nan 8.210 nan 0.000 0.425 426 L N -0.068 121.253 121.223 0.163 0.000 2.156 426 L HA -0.115 4.225 4.340 0.000 0.000 0.208 426 L C 2.759 179.872 176.870 0.405 0.000 1.095 426 L CA 0.799 55.769 54.840 0.217 0.000 0.770 426 L CB -0.442 41.568 42.059 -0.083 0.000 0.914 426 L HN 0.175 nan 8.230 nan 0.000 0.439 427 R N 0.240 120.879 120.500 0.231 0.000 2.075 427 R HA -0.169 4.171 4.340 0.000 0.000 0.232 427 R C 1.754 178.111 176.300 0.095 0.000 1.126 427 R CA 1.753 57.948 56.100 0.159 0.000 0.963 427 R CB -0.086 30.253 30.300 0.064 0.000 0.858 427 R HN 0.289 nan 8.270 nan 0.000 0.435 428 D N -0.450 120.007 120.400 0.094 0.000 2.144 428 D HA -0.199 4.441 4.640 0.000 0.000 0.199 428 D C 1.395 177.759 176.300 0.106 0.000 0.984 428 D CA 0.997 54.993 54.000 -0.007 0.000 0.834 428 D CB -0.409 40.456 40.800 0.108 0.000 0.955 428 D HN 0.371 nan 8.370 nan 0.000 0.465 429 W N 1.117 122.478 121.300 0.100 0.000 2.335 429 W HA -0.197 4.463 4.660 -0.000 0.000 0.311 429 W C 2.065 178.624 176.519 0.067 0.000 1.213 429 W CA 0.947 58.376 57.345 0.139 0.000 1.274 429 W CB -0.438 29.127 29.460 0.174 0.000 1.148 429 W HN -0.050 nan 8.180 nan 0.000 0.498 430 L N 1.855 123.237 121.223 0.265 0.000 2.056 430 L HA -0.129 4.211 4.340 0.000 0.000 0.207 430 L C 2.744 179.521 176.870 -0.154 0.000 1.078 430 L CA 2.475 57.279 54.840 -0.060 0.000 0.749 430 L CB -0.986 40.975 42.059 -0.164 0.000 0.901 430 L HN 0.213 nan 8.230 nan 0.000 0.433 431 R N -2.536 117.867 120.500 -0.162 0.000 2.299 431 R HA -0.090 4.250 4.340 0.000 0.000 0.197 431 R C 1.008 177.155 176.300 -0.254 0.000 0.971 431 R CA 1.102 57.064 56.100 -0.231 0.000 1.030 431 R CB -0.491 29.628 30.300 -0.302 0.000 0.932 431 R HN 0.427 nan 8.270 nan 0.000 0.477 432 Y N 0.359 120.575 120.300 -0.141 0.000 2.481 432 Y HA 0.241 4.791 4.550 0.000 0.000 0.247 432 Y C 0.060 175.801 175.900 -0.265 0.000 1.151 432 Y CA -0.715 57.287 58.100 -0.163 0.000 1.238 432 Y CB 1.468 39.852 38.460 -0.127 0.000 1.179 432 Y HN -0.064 nan 8.280 nan 0.000 0.524 433 T N 2.860 117.272 114.554 -0.236 0.000 2.811 433 T HA 0.109 4.460 4.350 0.000 0.000 0.309 433 T C -1.803 172.773 174.700 -0.206 0.000 1.005 433 T CA -1.435 60.463 62.100 -0.336 0.000 0.955 433 T CB 1.023 69.515 68.868 -0.627 0.000 0.970 433 T HN -0.002 nan 8.240 nan 0.000 0.496 434 P HA -0.280 nan 4.420 nan 0.000 0.222 434 P C 1.444 178.632 177.300 -0.188 0.000 1.155 434 P CA 1.316 64.334 63.100 -0.136 0.000 0.890 434 P CB 0.169 31.794 31.700 -0.126 0.000 0.790 435 A N -2.551 120.053 122.820 -0.361 0.000 2.015 435 A HA -0.164 4.156 4.320 0.000 0.000 0.219 435 A C 1.284 178.552 177.584 -0.527 0.000 1.163 435 A CA 1.443 53.147 52.037 -0.555 0.000 0.646 435 A CB -1.314 17.159 19.000 -0.879 0.000 0.806 435 A HN 0.269 nan 8.150 nan 0.000 0.448 436 Y N -2.059 118.218 120.300 -0.038 0.000 2.500 436 Y HA 0.489 5.039 4.550 0.000 0.000 0.246 436 Y C 2.185 177.981 175.900 -0.174 0.000 1.146 436 Y CA -0.473 57.550 58.100 -0.130 0.000 1.230 436 Y CB -0.446 37.870 38.460 -0.239 0.000 1.214 436 Y HN 0.210 nan 8.280 nan 0.000 0.526 437 A N 0.805 123.642 122.820 0.028 0.000 2.076 437 A HA -0.238 4.082 4.320 0.000 0.000 0.220 437 A C 2.024 179.611 177.584 0.005 0.000 1.160 437 A CA 2.178 54.207 52.037 -0.015 0.000 0.653 437 A CB -0.912 18.083 19.000 -0.008 0.000 0.801 437 A HN 0.682 nan 8.150 nan 0.000 0.455 438 H N -0.629 118.413 119.070 -0.045 0.000 2.436 438 H HA 0.067 4.624 4.556 0.000 0.000 0.294 438 H C 1.799 177.112 175.328 -0.025 0.000 1.048 438 H CA 1.142 57.168 56.048 -0.036 0.000 1.353 438 H CB -0.971 28.769 29.762 -0.037 0.000 1.414 438 H HN 0.436 nan 8.280 nan 0.000 0.536 439 L N 1.176 122.018 121.223 -0.635 0.000 2.043 439 L HA -0.113 4.228 4.340 0.000 0.000 0.212 439 L C 1.165 177.926 176.870 -0.181 0.000 1.075 439 L CA 0.918 55.528 54.840 -0.384 0.000 0.752 439 L CB -0.442 41.409 42.059 -0.348 0.000 0.891 439 L HN 0.053 nan 8.230 nan 0.000 0.432 455 S N 0.030 115.729 115.700 -0.003 0.000 2.522 455 S HA 0.041 4.511 4.470 0.000 0.000 0.227 455 S C 1.610 176.209 174.600 -0.002 0.000 0.986 455 S CA 0.905 59.103 58.200 -0.002 0.000 0.929 455 S CB -0.117 63.082 63.200 -0.001 0.000 0.769 455 S HN 0.236 nan 8.310 nan 0.000 0.529 456 K N 1.294 121.693 120.400 -0.002 0.000 2.057 456 K HA 0.009 4.329 4.320 0.000 0.000 0.206 456 K C 2.501 179.100 176.600 -0.002 0.000 1.050 456 K CA 1.264 57.550 56.287 -0.002 0.000 0.935 456 K CB -0.167 32.332 32.500 -0.003 0.000 0.715 456 K HN 0.350 nan 8.250 nan 0.000 0.439 457 R N 0.654 121.151 120.500 -0.005 0.000 2.127 457 R HA 0.003 4.343 4.340 0.000 0.000 0.217 457 R C 2.044 178.342 176.300 -0.004 0.000 1.074 457 R CA 0.471 56.568 56.100 -0.006 0.000 0.991 457 R CB 0.159 30.453 30.300 -0.010 0.000 0.895 457 R HN 0.049 nan 8.270 nan 0.000 0.450 458 I N 1.360 121.928 120.570 -0.003 0.000 2.090 458 I HA -0.268 3.902 4.170 0.000 0.000 0.236 458 I C 2.282 178.399 176.117 -0.001 0.000 1.064 458 I CA 1.465 62.764 61.300 -0.002 0.000 1.324 458 I CB -0.981 37.018 38.000 -0.002 0.000 1.044 458 I HN 0.259 nan 8.210 nan 0.000 0.399 459 L N 0.118 121.341 121.223 -0.000 0.000 2.179 459 L HA -0.023 4.317 4.340 0.000 0.000 0.208 459 L C 2.592 179.463 176.870 0.003 0.000 1.096 459 L CA 1.022 55.863 54.840 0.001 0.000 0.779 459 L CB -0.943 41.116 42.059 0.001 0.000 0.922 459 L HN 0.283 nan 8.230 nan 0.000 0.443 460 G N 0.103 108.905 108.800 0.004 0.000 2.418 460 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 460 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 460 G C 1.726 176.631 174.900 0.010 0.000 1.158 460 G CA 0.952 46.056 45.100 0.007 0.000 0.771 460 G HN 0.494 nan 8.290 nan 0.000 0.545 461 S N -0.224 115.480 115.700 0.006 0.000 2.547 461 S HA 0.093 4.564 4.470 0.000 0.000 0.235 461 S C 1.935 176.540 174.600 0.007 0.000 0.980 461 S CA 0.673 58.878 58.200 0.008 0.000 0.941 461 S CB -0.010 63.192 63.200 0.004 0.000 0.763 461 S HN 0.104 nan 8.310 nan 0.000 0.532 462 L N 0.329 121.555 121.223 0.005 0.000 2.513 462 L HA 0.500 4.840 4.340 0.000 0.000 0.222 462 L C 0.240 177.111 176.870 0.003 0.000 1.096 462 L CA 0.610 55.451 54.840 0.002 0.000 0.857 462 L CB -0.143 41.916 42.059 -0.000 0.000 1.026 462 L HN 0.350 nan 8.230 nan 0.000 0.469 463 L N -0.930 120.298 121.223 0.008 0.000 2.255 463 L HA 0.218 4.558 4.340 0.000 0.000 0.289 463 L C 1.666 178.549 176.870 0.020 0.000 1.046 463 L CA -0.165 54.680 54.840 0.010 0.000 0.816 463 L CB 1.261 43.326 42.059 0.010 0.000 1.197 463 L HN -0.047 nan 8.230 nan 0.000 0.427 464 S N 2.128 117.837 115.700 0.013 0.000 2.378 464 S HA -0.234 4.236 4.470 0.000 0.000 0.229 464 S C 1.396 176.030 174.600 0.056 0.000 1.052 464 S CA 2.163 60.377 58.200 0.025 0.000 1.084 464 S CB -0.019 63.179 63.200 -0.004 0.000 0.950 464 S HN 0.759 nan 8.310 nan 0.000 0.440 465 D N 0.397 120.813 120.400 0.028 0.000 2.178 465 D HA -0.037 4.603 4.640 0.000 0.000 0.201 465 D C 2.169 178.531 176.300 0.104 0.000 0.980 465 D CA 1.253 55.276 54.000 0.038 0.000 0.842 465 D CB -0.414 40.384 40.800 -0.003 0.000 0.948 465 D HN 0.446 nan 8.370 nan 0.000 0.472 466 S N 0.983 116.725 115.700 0.070 0.000 2.357 466 S HA -0.087 4.383 4.470 0.000 0.000 0.221 466 S C 1.955 176.595 174.600 0.066 0.000 1.031 466 S CA 0.112 58.349 58.200 0.061 0.000 0.982 466 S CB -0.271 62.949 63.200 0.033 0.000 0.853 466 S HN 0.115 nan 8.310 nan 0.000 0.458 467 L N 1.435 122.696 121.223 0.064 0.000 2.042 467 L HA -0.049 4.291 4.340 0.000 0.000 0.210 467 L C 1.916 178.816 176.870 0.051 0.000 1.076 467 L CA 1.656 56.525 54.840 0.048 0.000 0.749 467 L CB -0.888 41.199 42.059 0.046 0.000 0.893 467 L HN 0.312 nan 8.230 nan 0.000 0.432 468 F N -0.808 119.120 119.950 -0.038 0.000 2.102 468 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 468 F C 2.156 177.919 175.800 -0.062 0.000 1.105 468 F CA 1.818 59.782 58.000 -0.060 0.000 1.239 468 F CB -0.336 38.628 39.000 -0.059 0.000 0.991 468 F HN 0.157 nan 8.300 nan 0.000 0.474 469 L N 0.940 122.229 121.223 0.110 0.000 2.046 469 L HA -0.173 4.167 4.340 0.000 0.000 0.208 469 L C 2.457 179.269 176.870 -0.097 0.000 1.077 469 L CA 2.184 57.033 54.840 0.014 0.000 0.747 469 L CB -1.043 41.077 42.059 0.102 0.000 0.896 469 L HN 0.417 nan 8.230 nan 0.000 0.432 470 E N -0.886 119.278 120.200 -0.061 0.000 2.023 470 E HA -0.221 4.129 4.350 0.000 0.000 0.196 470 E C 2.080 178.624 176.600 -0.093 0.000 1.003 470 E CA 2.183 58.548 56.400 -0.059 0.000 0.809 470 E CB -0.207 29.476 29.700 -0.030 0.000 0.755 470 E HN 0.297 nan 8.360 nan 0.000 0.449 471 V N 1.769 121.607 119.914 -0.127 0.000 2.287 471 V HA -0.293 3.827 4.120 0.000 0.000 0.248 471 V C 2.657 178.659 176.094 -0.153 0.000 1.053 471 V CA 2.313 64.552 62.300 -0.103 0.000 1.027 471 V CB -0.689 31.045 31.823 -0.149 0.000 0.646 471 V HN 0.352 nan 8.190 nan 0.000 0.447 472 K N -0.020 120.126 120.400 -0.423 0.000 2.074 472 K HA -0.252 4.068 4.320 0.000 0.000 0.209 472 K C 2.061 178.539 176.600 -0.203 0.000 1.048 472 K CA 2.132 58.129 56.287 -0.483 0.000 0.926 472 K CB -0.144 31.944 32.500 -0.688 0.000 0.713 472 K HN 0.600 nan 8.250 nan 0.000 0.444 473 E N 0.379 120.497 120.200 -0.137 0.000 2.285 473 E HA -0.100 4.250 4.350 0.000 0.000 0.194 473 E C 2.072 178.644 176.600 -0.046 0.000 0.997 473 E CA 0.411 56.772 56.400 -0.066 0.000 0.845 473 E CB 0.065 29.736 29.700 -0.049 0.000 0.782 473 E HN 0.312 nan 8.360 nan 0.000 0.491 474 L N -0.132 121.070 121.223 -0.036 0.000 2.093 474 L HA -0.155 4.186 4.340 0.000 0.000 0.208 474 L C 2.047 178.862 176.870 -0.092 0.000 1.085 474 L CA 1.021 55.829 54.840 -0.054 0.000 0.755 474 L CB -0.180 41.860 42.059 -0.031 0.000 0.904 474 L HN 0.117 nan 8.230 nan 0.000 0.435 475 F N -0.470 119.358 119.950 -0.202 0.000 2.293 475 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 475 F C 2.189 177.868 175.800 -0.202 0.000 1.089 475 F CA 0.982 58.842 58.000 -0.233 0.000 1.377 475 F CB -0.221 38.604 39.000 -0.293 0.000 1.051 475 F HN -0.085 nan 8.300 nan 0.000 0.511 476 L N -0.904 120.322 121.223 0.006 0.000 2.141 476 L HA -0.150 4.190 4.340 0.000 0.000 0.209 476 L C 2.611 179.466 176.870 -0.026 0.000 1.094 476 L CA 0.981 55.814 54.840 -0.012 0.000 0.763 476 L CB -0.854 41.201 42.059 -0.006 0.000 0.908 476 L HN 0.106 nan 8.230 nan 0.000 0.437 477 A N 0.019 122.810 122.820 -0.047 0.000 1.930 477 A HA -0.108 4.212 4.320 0.000 0.000 0.217 477 A C 2.539 180.092 177.584 -0.052 0.000 1.175 477 A CA 1.495 53.505 52.037 -0.046 0.000 0.627 477 A CB -0.564 18.398 19.000 -0.063 0.000 0.815 477 A HN 0.373 nan 8.150 nan 0.000 0.443 478 A N -0.390 122.346 122.820 -0.142 0.000 1.902 478 A HA -0.023 4.298 4.320 0.000 0.000 0.217 478 A C 2.161 179.705 177.584 -0.066 0.000 1.181 478 A CA 1.809 53.719 52.037 -0.212 0.000 0.623 478 A CB -0.932 17.614 19.000 -0.757 0.000 0.818 478 A HN 0.430 nan 8.150 nan 0.000 0.443 479 V N -0.417 119.454 119.914 -0.072 0.000 2.594 479 V HA -0.200 3.920 4.120 0.000 0.000 0.253 479 V C 2.445 178.561 176.094 0.036 0.000 1.069 479 V CA 2.124 64.423 62.300 -0.001 0.000 1.082 479 V CB -0.810 31.013 31.823 -0.000 0.000 0.680 479 V HN 0.498 nan 8.190 nan 0.000 0.469 480 R N -0.684 119.834 120.500 0.030 0.000 2.299 480 R HA 0.203 4.543 4.340 0.000 0.000 0.197 480 R C 2.028 178.363 176.300 0.059 0.000 0.971 480 R CA 0.220 56.343 56.100 0.038 0.000 1.030 480 R CB -0.136 30.179 30.300 0.025 0.000 0.932 480 R HN 0.429 nan 8.270 nan 0.000 0.477 481 L N 0.035 121.314 121.223 0.093 0.000 2.191 481 L HA -0.128 4.212 4.340 0.000 0.000 0.212 481 L C 0.141 177.062 176.870 0.085 0.000 1.103 481 L CA 1.102 56.012 54.840 0.116 0.000 0.769 481 L CB -0.028 42.150 42.059 0.198 0.000 0.908 481 L HN 0.162 nan 8.230 nan 0.000 0.438 482 D N -1.542 118.907 120.400 0.083 0.000 2.474 482 D HA 0.099 4.739 4.640 0.000 0.000 0.234 482 D C -1.998 174.334 176.300 0.054 0.000 1.323 482 D CA -1.052 52.983 54.000 0.059 0.000 0.915 482 D CB 0.952 41.785 40.800 0.055 0.000 1.487 482 D HN -0.192 nan 8.370 nan 0.000 0.524 483 P HA -0.073 nan 4.420 nan 0.000 0.239 483 P C 1.126 178.445 177.300 0.031 0.000 1.184 483 P CA 0.722 63.843 63.100 0.035 0.000 0.760 483 P CB 0.023 31.739 31.700 0.028 0.000 0.884 484 T N -3.373 111.199 114.554 0.031 0.000 3.014 484 T HA 0.032 4.382 4.350 0.000 0.000 0.263 484 T C 0.966 175.683 174.700 0.029 0.000 1.078 484 T CA 0.275 62.390 62.100 0.026 0.000 1.135 484 T CB -0.529 68.352 68.868 0.022 0.000 0.895 484 T HN 0.217 nan 8.240 nan 0.000 0.480 485 S N 0.502 116.225 115.700 0.038 0.000 2.500 485 S HA 0.697 5.167 4.470 0.000 0.000 0.301 485 S C -0.655 173.977 174.600 0.053 0.000 1.092 485 S CA -1.085 57.140 58.200 0.043 0.000 1.030 485 S CB 1.210 64.437 63.200 0.044 0.000 1.031 485 S HN 0.350 nan 8.310 nan 0.000 0.483 486 I N 2.616 123.215 120.570 0.049 0.000 2.325 486 I HA 0.236 4.406 4.170 0.000 0.000 0.291 486 I C -0.193 175.967 176.117 0.071 0.000 1.019 486 I CA -0.328 61.003 61.300 0.051 0.000 1.302 486 I CB 0.912 38.932 38.000 0.033 0.000 1.401 486 I HN 0.681 nan 8.210 nan 0.000 0.485 487 D N 9.825 130.282 120.400 0.096 0.000 2.428 487 D HA 0.183 4.823 4.640 0.000 0.000 0.221 487 D C -1.482 174.881 176.300 0.105 0.000 1.123 487 D CA -2.284 51.799 54.000 0.138 0.000 0.869 487 D CB 1.535 42.474 40.800 0.231 0.000 1.032 487 D HN 0.237 nan 8.370 nan 0.000 0.506 488 P HA -0.130 nan 4.420 nan 0.000 0.218 488 P C 0.571 177.902 177.300 0.052 0.000 1.148 488 P CA 0.880 64.012 63.100 0.053 0.000 0.822 488 P CB 0.672 32.401 31.700 0.048 0.000 0.784 489 D N -0.524 119.944 120.400 0.114 0.000 2.162 489 D HA -0.055 4.585 4.640 0.000 0.000 0.203 489 D C 2.176 178.437 176.300 -0.064 0.000 0.967 489 D CA 0.631 54.684 54.000 0.088 0.000 0.840 489 D CB -0.646 40.368 40.800 0.358 0.000 0.972 489 D HN -0.002 nan 8.370 nan 0.000 0.482 490 V N 1.553 121.528 119.914 0.102 0.000 2.343 490 V HA -0.227 3.893 4.120 0.000 0.000 0.247 490 V C 2.518 178.617 176.094 0.009 0.000 1.051 490 V CA 1.439 63.757 62.300 0.031 0.000 1.036 490 V CB -0.361 31.433 31.823 -0.049 0.000 0.654 490 V HN 0.168 nan 8.190 nan 0.000 0.451 491 Q N -1.120 118.658 119.800 -0.037 0.000 2.124 491 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 491 Q C 2.442 178.296 176.000 -0.243 0.000 0.977 491 Q CA 1.954 57.691 55.803 -0.110 0.000 0.850 491 Q CB -1.154 27.540 28.738 -0.074 0.000 0.901 491 Q HN 0.747 nan 8.270 nan 0.000 0.429 492 C N 0.315 119.508 119.300 -0.178 0.000 2.436 492 C HA -0.069 4.391 4.460 0.000 0.000 0.277 492 C C 2.810 177.623 174.990 -0.294 0.000 1.241 492 C CA 1.366 60.295 59.018 -0.148 0.000 1.721 492 C CB -1.218 26.502 27.740 -0.034 0.000 2.043 492 C HN 0.653 nan 8.230 nan 0.000 0.472 493 G N 0.046 108.610 108.800 -0.394 0.000 2.432 493 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 493 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 493 G C 1.470 175.865 174.900 -0.841 0.000 1.135 493 G CA 1.007 45.725 45.100 -0.637 0.000 0.767 493 G HN 0.521 nan 8.290 nan 0.000 0.550 494 L N 1.418 122.252 121.223 -0.649 0.000 2.109 494 L HA 0.229 4.570 4.340 0.000 0.000 0.207 494 L C 2.783 179.267 176.870 -0.642 0.000 1.086 494 L CA 1.908 56.338 54.840 -0.683 0.000 0.760 494 L CB -0.938 40.899 42.059 -0.369 0.000 0.910 494 L HN 0.165 nan 8.230 nan 0.000 0.437 495 G N -1.527 106.901 108.800 -0.619 0.000 2.422 495 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 495 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 495 G C 1.538 176.262 174.900 -0.293 0.000 1.140 495 G CA 0.921 45.548 45.100 -0.788 0.000 0.775 495 G HN 0.299 nan 8.290 nan 0.000 0.545 496 V N 0.794 120.594 119.914 -0.190 0.000 2.358 496 V HA -0.081 4.039 4.120 0.000 0.000 0.246 496 V C 2.882 178.938 176.094 -0.064 0.000 1.047 496 V CA 1.258 63.561 62.300 0.004 0.000 1.035 496 V CB -0.362 31.426 31.823 -0.058 0.000 0.658 496 V HN 0.331 nan 8.190 nan 0.000 0.452 497 L N -1.232 119.821 121.223 -0.284 0.000 2.083 497 L HA -0.167 4.173 4.340 0.000 0.000 0.209 497 L C 2.307 179.192 176.870 0.025 0.000 1.083 497 L CA 1.795 56.490 54.840 -0.240 0.000 0.752 497 L CB -0.498 41.125 42.059 -0.726 0.000 0.899 497 L HN 0.270 nan 8.230 nan 0.000 0.433 498 F N -0.544 119.396 119.950 -0.016 0.000 2.502 498 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 498 F C 2.340 178.093 175.800 -0.078 0.000 1.111 498 F CA 0.330 58.321 58.000 -0.016 0.000 1.445 498 F CB -0.160 38.793 39.000 -0.080 0.000 1.081 498 F HN 0.195 nan 8.300 nan 0.000 0.558 499 N N 0.505 119.311 118.700 0.176 0.000 2.300 499 N HA -0.066 4.674 4.740 0.000 0.000 0.179 499 N C 1.899 177.432 175.510 0.038 0.000 1.016 499 N CA 0.857 54.000 53.050 0.155 0.000 0.876 499 N CB -0.099 38.576 38.487 0.314 0.000 0.979 499 N HN 0.326 nan 8.380 nan 0.000 0.432 500 L N 0.879 122.141 121.223 0.064 0.000 2.093 500 L HA -0.101 4.240 4.340 0.000 0.000 0.208 500 L C 2.422 179.164 176.870 -0.214 0.000 1.085 500 L CA 1.051 55.885 54.840 -0.009 0.000 0.755 500 L CB -0.356 41.763 42.059 0.101 0.000 0.904 500 L HN 0.196 nan 8.230 nan 0.000 0.435 501 S N -1.063 114.485 115.700 -0.252 0.000 2.501 501 S HA 0.143 4.613 4.470 0.000 0.000 0.220 501 S C 1.575 176.000 174.600 -0.292 0.000 0.997 501 S CA 0.397 58.367 58.200 -0.384 0.000 0.919 501 S CB 0.459 63.496 63.200 -0.272 0.000 0.778 501 S HN 0.505 nan 8.310 nan 0.000 0.523 502 G N 1.166 109.715 108.800 -0.417 0.000 2.132 502 G HA2 -0.238 3.722 3.960 0.000 0.000 0.234 502 G HA3 -0.238 3.722 3.960 0.000 0.000 0.234 502 G C -0.176 174.325 174.900 -0.664 0.000 0.989 502 G CA 0.117 44.752 45.100 -0.776 0.000 0.676 502 G HN 0.598 nan 8.290 nan 0.000 0.522 503 E N 0.157 120.132 120.200 -0.375 0.000 2.110 503 E HA 0.359 4.709 4.350 0.000 0.000 0.300 503 E C 0.956 177.422 176.600 -0.223 0.000 1.278 503 E CA -0.571 55.678 56.400 -0.252 0.000 1.365 503 E CB -0.171 29.405 29.700 -0.207 0.000 1.283 503 E HN 0.682 nan 8.360 nan 0.000 0.490 504 Y N 0.978 121.271 120.300 -0.011 0.000 2.274 504 Y HA -0.260 4.291 4.550 0.000 0.000 0.290 504 Y C 2.370 178.254 175.900 -0.027 0.000 1.145 504 Y CA 0.919 59.029 58.100 0.017 0.000 1.203 504 Y CB 0.061 38.537 38.460 0.027 0.000 0.984 504 Y HN 0.440 nan 8.280 nan 0.000 0.533 505 D N 0.833 121.268 120.400 0.059 0.000 2.123 505 D HA -0.204 4.436 4.640 0.000 0.000 0.196 505 D C 1.383 177.610 176.300 -0.121 0.000 0.992 505 D CA 1.482 55.468 54.000 -0.024 0.000 0.833 505 D CB -0.445 40.324 40.800 -0.052 0.000 0.954 505 D HN 0.318 nan 8.370 nan 0.000 0.455 506 K N 0.530 120.745 120.400 -0.308 0.000 2.155 506 K HA 0.110 4.430 4.320 0.000 0.000 0.203 506 K C 2.362 178.766 176.600 -0.326 0.000 1.052 506 K CA 0.951 56.892 56.287 -0.575 0.000 0.948 506 K CB -0.055 31.571 32.500 -1.458 0.000 0.728 506 K HN 0.183 nan 8.250 nan 0.000 0.448 507 A N 1.062 123.829 122.820 -0.088 0.000 1.898 507 A HA -0.095 4.225 4.320 0.000 0.000 0.216 507 A C 2.336 179.956 177.584 0.059 0.000 1.181 507 A CA 1.114 53.205 52.037 0.090 0.000 0.620 507 A CB -0.603 18.558 19.000 0.268 0.000 0.819 507 A HN 0.045 nan 8.150 nan 0.000 0.442 508 V N 0.850 120.832 119.914 0.113 0.000 2.324 508 V HA -0.302 3.818 4.120 0.000 0.000 0.250 508 V C 2.132 178.259 176.094 0.055 0.000 1.060 508 V CA 2.527 64.902 62.300 0.125 0.000 1.042 508 V CB -0.908 30.959 31.823 0.073 0.000 0.650 508 V HN 0.526 nan 8.190 nan 0.000 0.450 509 D N -0.877 119.517 120.400 -0.010 0.000 2.144 509 D HA -0.130 4.511 4.640 0.000 0.000 0.200 509 D C 2.093 178.368 176.300 -0.041 0.000 0.978 509 D CA 1.492 55.476 54.000 -0.027 0.000 0.833 509 D CB -0.427 40.344 40.800 -0.048 0.000 0.961 509 D HN 0.470 nan 8.370 nan 0.000 0.470 510 C N -0.252 118.995 119.300 -0.089 0.000 2.476 510 C HA -0.044 4.416 4.460 0.000 0.000 0.278 510 C C 2.509 177.374 174.990 -0.208 0.000 1.274 510 C CA 0.063 58.975 59.018 -0.177 0.000 1.713 510 C CB -1.271 26.296 27.740 -0.289 0.000 2.039 510 C HN 0.279 nan 8.230 nan 0.000 0.484 511 F N 1.140 121.070 119.950 -0.033 0.000 2.234 511 F HA -0.149 4.378 4.527 0.000 0.000 0.299 511 F C 2.634 178.341 175.800 -0.155 0.000 1.087 511 F CA 1.495 59.437 58.000 -0.096 0.000 1.340 511 F CB -0.829 38.117 39.000 -0.091 0.000 1.031 511 F HN 0.161 nan 8.300 nan 0.000 0.500 512 T N -0.146 114.431 114.554 0.038 0.000 2.777 512 T HA -0.160 4.190 4.350 0.000 0.000 0.266 512 T C 2.274 176.941 174.700 -0.055 0.000 1.040 512 T CA 1.178 63.251 62.100 -0.046 0.000 1.141 512 T CB -0.500 68.359 68.868 -0.016 0.000 0.868 512 T HN 0.311 nan 8.240 nan 0.000 0.444 513 A N 1.513 124.313 122.820 -0.034 0.000 1.877 513 A HA 0.137 4.457 4.320 0.000 0.000 0.216 513 A C 2.634 180.200 177.584 -0.030 0.000 1.186 513 A CA 1.845 53.866 52.037 -0.027 0.000 0.620 513 A CB -1.107 17.880 19.000 -0.022 0.000 0.822 513 A HN 0.501 nan 8.150 nan 0.000 0.443 514 A N -0.576 122.224 122.820 -0.033 0.000 1.972 514 A HA 0.009 4.329 4.320 0.000 0.000 0.219 514 A C 2.137 179.682 177.584 -0.065 0.000 1.169 514 A CA 1.414 53.436 52.037 -0.025 0.000 0.635 514 A CB -0.525 18.480 19.000 0.008 0.000 0.810 514 A HN 0.467 nan 8.150 nan 0.000 0.446 515 L N 0.327 121.467 121.223 -0.139 0.000 2.141 515 L HA -0.151 4.189 4.340 0.000 0.000 0.209 515 L C 2.975 179.773 176.870 -0.120 0.000 1.094 515 L CA 1.385 56.070 54.840 -0.258 0.000 0.763 515 L CB -0.323 41.398 42.059 -0.564 0.000 0.908 515 L HN 0.614 nan 8.230 nan 0.000 0.437 516 S N -1.003 114.657 115.700 -0.066 0.000 2.419 516 S HA -0.120 4.350 4.470 0.000 0.000 0.233 516 S C 1.773 176.379 174.600 0.010 0.000 1.016 516 S CA 1.168 59.362 58.200 -0.009 0.000 0.974 516 S CB -0.504 62.695 63.200 -0.001 0.000 0.786 516 S HN 0.195 nan 8.310 nan 0.000 0.492 517 V N 1.120 121.036 119.914 0.003 0.000 2.649 517 V HA 0.204 4.324 4.120 0.000 0.000 0.248 517 V C 1.343 177.452 176.094 0.024 0.000 1.054 517 V CA 0.932 63.244 62.300 0.019 0.000 1.073 517 V CB -0.610 31.227 31.823 0.024 0.000 0.699 517 V HN 0.433 nan 8.190 nan 0.000 0.463 518 R N 0.656 121.161 120.500 0.009 0.000 2.629 518 R HA 0.239 4.579 4.340 0.000 0.000 0.277 518 R C -2.125 174.199 176.300 0.039 0.000 1.637 518 R CA -1.264 54.849 56.100 0.022 0.000 1.663 518 R CB 1.007 31.308 30.300 0.003 0.000 1.228 518 R HN 0.280 nan 8.270 nan 0.000 0.632 519 P HA -0.099 nan 4.420 nan 0.000 0.230 519 P C -0.048 177.516 177.300 0.440 0.000 1.158 519 P CA 0.945 64.189 63.100 0.241 0.000 0.769 519 P CB 0.376 32.211 31.700 0.224 0.000 0.807 520 N N -0.228 118.644 118.700 0.286 0.000 2.238 520 N HA 0.017 4.757 4.740 0.000 0.000 0.222 520 N C 0.020 175.680 175.510 0.250 0.000 1.133 520 N CA 0.026 53.253 53.050 0.294 0.000 0.854 520 N CB 0.250 38.845 38.487 0.181 0.000 1.041 520 N HN 0.105 nan 8.380 nan 0.000 0.510 521 D N 1.139 121.652 120.400 0.188 0.000 2.422 521 D HA -0.017 4.623 4.640 0.000 0.000 0.227 521 D C 1.083 177.469 176.300 0.143 0.000 1.190 521 D CA -0.582 53.411 54.000 -0.012 0.000 0.905 521 D CB 0.332 41.085 40.800 -0.080 0.000 1.034 521 D HN 0.255 nan 8.370 nan 0.000 0.507 522 Y N 2.428 122.908 120.300 0.299 0.000 2.333 522 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 522 Y C 1.816 177.936 175.900 0.366 0.000 1.144 522 Y CA 0.482 58.817 58.100 0.393 0.000 1.228 522 Y CB -0.717 37.872 38.460 0.216 0.000 0.985 522 Y HN 0.267 nan 8.280 nan 0.000 0.542 523 L N 0.116 121.356 121.223 0.029 0.000 2.046 523 L HA -0.178 4.162 4.340 0.000 0.000 0.208 523 L C 2.491 179.414 176.870 0.089 0.000 1.077 523 L CA 1.252 56.166 54.840 0.122 0.000 0.747 523 L CB -0.682 41.322 42.059 -0.092 0.000 0.896 523 L HN 0.304 nan 8.230 nan 0.000 0.432 524 L N -1.685 119.519 121.223 -0.032 0.000 2.083 524 L HA -0.197 4.143 4.340 0.000 0.000 0.209 524 L C 2.459 179.191 176.870 -0.229 0.000 1.083 524 L CA 1.500 56.238 54.840 -0.169 0.000 0.752 524 L CB -0.499 41.422 42.059 -0.230 0.000 0.899 524 L HN 0.321 nan 8.230 nan 0.000 0.433 525 W N 0.211 121.526 121.300 0.026 0.000 2.358 525 W HA -0.193 4.467 4.660 0.000 0.000 0.303 525 W C 2.543 179.044 176.519 -0.029 0.000 1.208 525 W CA 1.330 58.683 57.345 0.013 0.000 1.274 525 W CB -0.578 28.931 29.460 0.081 0.000 1.138 525 W HN 0.211 nan 8.180 nan 0.000 0.515 526 N N 0.710 119.590 118.700 0.300 0.000 2.104 526 N HA -0.194 4.546 4.740 0.000 0.000 0.190 526 N C 1.552 177.064 175.510 0.004 0.000 1.024 526 N CA 1.821 54.998 53.050 0.210 0.000 0.853 526 N CB -0.160 38.467 38.487 0.234 0.000 1.008 526 N HN 0.027 nan 8.380 nan 0.000 0.424 527 K N -0.407 119.868 120.400 -0.208 0.000 2.097 527 K HA -0.109 4.211 4.320 0.000 0.000 0.205 527 K C 1.837 177.995 176.600 -0.738 0.000 1.050 527 K CA 1.005 56.927 56.287 -0.609 0.000 0.938 527 K CB -0.231 31.582 32.500 -1.145 0.000 0.718 527 K HN 0.205 nan 8.250 nan 0.000 0.442 528 L N 0.662 121.556 121.223 -0.549 0.000 2.093 528 L HA -0.011 4.329 4.340 0.000 0.000 0.208 528 L C 2.021 178.784 176.870 -0.178 0.000 1.085 528 L CA 1.790 56.492 54.840 -0.231 0.000 0.755 528 L CB -0.759 41.232 42.059 -0.114 0.000 0.904 528 L HN 0.136 nan 8.230 nan 0.000 0.435 529 G N -0.901 107.743 108.800 -0.260 0.000 2.404 529 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 529 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 529 G C 1.599 176.276 174.900 -0.373 0.000 1.174 529 G CA 0.704 45.449 45.100 -0.592 0.000 0.780 529 G HN 0.605 nan 8.290 nan 0.000 0.537 530 A N 0.275 123.062 122.820 -0.054 0.000 1.902 530 A HA -0.018 4.302 4.320 0.000 0.000 0.217 530 A C 2.516 180.081 177.584 -0.030 0.000 1.181 530 A CA 2.456 54.533 52.037 0.068 0.000 0.623 530 A CB -0.992 18.053 19.000 0.076 0.000 0.818 530 A HN 0.294 nan 8.150 nan 0.000 0.443 531 T N 0.514 115.050 114.554 -0.031 0.000 2.684 531 T HA -0.127 4.223 4.350 0.000 0.000 0.267 531 T C 1.817 176.457 174.700 -0.099 0.000 1.036 531 T CA 1.583 63.708 62.100 0.042 0.000 1.148 531 T CB -0.399 68.606 68.868 0.229 0.000 0.863 531 T HN 0.380 nan 8.240 nan 0.000 0.436 532 L N 0.649 121.815 121.223 -0.095 0.000 1.994 532 L HA -0.087 4.253 4.340 0.000 0.000 0.208 532 L C 3.103 179.880 176.870 -0.155 0.000 1.071 532 L CA 1.314 56.085 54.840 -0.116 0.000 0.745 532 L CB -0.793 41.194 42.059 -0.121 0.000 0.892 532 L HN 0.234 nan 8.230 nan 0.000 0.431 533 A N 0.355 123.095 122.820 -0.133 0.000 1.903 533 A HA -0.267 4.053 4.320 0.000 0.000 0.219 533 A C 2.041 179.529 177.584 -0.160 0.000 1.191 533 A CA 2.375 54.360 52.037 -0.086 0.000 0.638 533 A CB -0.694 18.327 19.000 0.034 0.000 0.823 533 A HN 0.470 nan 8.150 nan 0.000 0.451 534 N N -0.247 118.295 118.700 -0.263 0.000 2.331 534 N HA -0.049 4.691 4.740 0.000 0.000 0.180 534 N C 1.646 176.690 175.510 -0.777 0.000 1.019 534 N CA 1.180 53.964 53.050 -0.445 0.000 0.881 534 N CB -0.608 37.605 38.487 -0.458 0.000 0.972 534 N HN 0.475 nan 8.380 nan 0.000 0.435 535 G N 0.072 108.400 108.800 -0.787 0.000 2.848 535 G HA2 -0.155 3.805 3.960 0.000 0.000 0.208 535 G HA3 -0.155 3.805 3.960 0.000 0.000 0.208 535 G C 0.485 175.284 174.900 -0.168 0.000 1.152 535 G CA -0.023 44.800 45.100 -0.461 0.000 0.789 535 G HN 0.296 nan 8.290 nan 0.000 0.531 536 N N -0.474 118.125 118.700 -0.169 0.000 2.815 536 N HA -0.123 4.617 4.740 0.000 0.000 0.249 536 N C 0.030 175.503 175.510 -0.061 0.000 1.114 536 N CA 0.532 53.530 53.050 -0.086 0.000 0.717 536 N CB -0.945 37.513 38.487 -0.048 0.000 1.074 536 N HN 0.413 nan 8.380 nan 0.000 0.555 537 Q N -0.288 119.468 119.800 -0.074 0.000 2.715 537 Q HA 0.272 4.612 4.340 0.000 0.000 0.399 537 Q C 0.974 176.936 176.000 -0.062 0.000 1.017 537 Q CA -0.235 55.534 55.803 -0.056 0.000 1.077 537 Q CB 0.397 29.104 28.738 -0.052 0.000 1.350 537 Q HN 0.195 nan 8.270 nan 0.000 0.421 538 S N 0.893 116.563 115.700 -0.051 0.000 2.387 538 S HA -0.229 4.241 4.470 0.000 0.000 0.230 538 S C 1.738 176.315 174.600 -0.038 0.000 1.035 538 S CA 1.667 59.845 58.200 -0.038 0.000 1.014 538 S CB 0.167 63.349 63.200 -0.031 0.000 0.836 538 S HN 0.452 nan 8.310 nan 0.000 0.466 539 E N 1.322 121.499 120.200 -0.038 0.000 2.038 539 E HA -0.160 4.190 4.350 0.000 0.000 0.195 539 E C 1.860 178.432 176.600 -0.046 0.000 1.000 539 E CA 1.481 57.860 56.400 -0.035 0.000 0.803 539 E CB -0.247 29.436 29.700 -0.027 0.000 0.750 539 E HN 0.408 nan 8.360 nan 0.000 0.448 540 E N -0.241 119.926 120.200 -0.055 0.000 2.208 540 E HA 0.028 4.378 4.350 0.000 0.000 0.193 540 E C 1.742 178.267 176.600 -0.124 0.000 0.988 540 E CA 0.942 57.304 56.400 -0.064 0.000 0.828 540 E CB -0.350 29.323 29.700 -0.046 0.000 0.763 540 E HN 0.357 nan 8.360 nan 0.000 0.478 541 A N 0.510 123.232 122.820 -0.164 0.000 1.877 541 A HA -0.178 4.142 4.320 0.000 0.000 0.216 541 A C 2.441 179.757 177.584 -0.446 0.000 1.186 541 A CA 1.490 53.315 52.037 -0.354 0.000 0.620 541 A CB -0.882 17.989 19.000 -0.216 0.000 0.822 541 A HN 0.153 nan 8.150 nan 0.000 0.443 542 V N -0.005 119.840 119.914 -0.116 0.000 2.324 542 V HA -0.338 3.782 4.120 0.000 0.000 0.250 542 V C 3.059 179.122 176.094 -0.050 0.000 1.060 542 V CA 2.199 64.510 62.300 0.019 0.000 1.042 542 V CB -1.281 30.547 31.823 0.007 0.000 0.650 542 V HN 0.647 nan 8.190 nan 0.000 0.450 543 A N -0.320 122.447 122.820 -0.088 0.000 1.933 543 A HA -0.120 4.200 4.320 0.000 0.000 0.218 543 A C 2.399 179.927 177.584 -0.093 0.000 1.175 543 A CA 2.149 54.141 52.037 -0.076 0.000 0.628 543 A CB -0.711 18.258 19.000 -0.051 0.000 0.814 543 A HN 0.606 nan 8.150 nan 0.000 0.444 544 A N -1.387 121.353 122.820 -0.133 0.000 1.930 544 A HA -0.028 4.292 4.320 0.000 0.000 0.217 544 A C 2.075 179.634 177.584 -0.043 0.000 1.175 544 A CA 1.313 53.325 52.037 -0.042 0.000 0.627 544 A CB -0.770 18.169 19.000 -0.101 0.000 0.815 544 A HN 0.653 nan 8.150 nan 0.000 0.443 545 Y N -0.328 119.959 120.300 -0.023 0.000 2.200 545 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 545 Y C 2.764 178.600 175.900 -0.108 0.000 1.137 545 Y CA 0.822 58.874 58.100 -0.081 0.000 1.163 545 Y CB -0.119 38.249 38.460 -0.154 0.000 0.988 545 Y HN 0.144 nan 8.280 nan 0.000 0.518 546 R N 0.370 120.884 120.500 0.024 0.000 2.096 546 R HA -0.195 4.145 4.340 0.000 0.000 0.240 546 R C 2.189 178.422 176.300 -0.111 0.000 1.139 546 R CA 1.453 57.522 56.100 -0.052 0.000 0.952 546 R CB -0.691 29.568 30.300 -0.069 0.000 0.854 546 R HN 0.245 nan 8.270 nan 0.000 0.436 547 R N 1.027 121.402 120.500 -0.209 0.000 2.073 547 R HA -0.034 4.306 4.340 0.000 0.000 0.234 547 R C 2.123 178.242 176.300 -0.302 0.000 1.134 547 R CA 1.873 57.711 56.100 -0.436 0.000 0.952 547 R CB -0.823 28.877 30.300 -1.000 0.000 0.850 547 R HN 0.242 nan 8.270 nan 0.000 0.433 548 A N 0.375 123.156 122.820 -0.066 0.000 1.908 548 A HA -0.123 4.197 4.320 0.000 0.000 0.218 548 A C 2.272 179.945 177.584 0.148 0.000 1.181 548 A CA 1.662 53.826 52.037 0.213 0.000 0.627 548 A CB -0.641 18.604 19.000 0.408 0.000 0.818 548 A HN 0.369 nan 8.150 nan 0.000 0.445 549 L N -1.090 120.164 121.223 0.051 0.000 2.156 549 L HA -0.125 4.216 4.340 0.000 0.000 0.208 549 L C 2.556 179.410 176.870 -0.027 0.000 1.095 549 L CA 1.102 55.948 54.840 0.010 0.000 0.770 549 L CB -0.506 41.536 42.059 -0.028 0.000 0.914 549 L HN 0.477 nan 8.230 nan 0.000 0.439 550 E N 0.353 120.519 120.200 -0.055 0.000 2.051 550 E HA -0.203 4.147 4.350 0.000 0.000 0.192 550 E C 2.329 178.899 176.600 -0.050 0.000 0.991 550 E CA 1.097 57.458 56.400 -0.065 0.000 0.799 550 E CB -0.077 29.562 29.700 -0.101 0.000 0.748 550 E HN 0.445 nan 8.360 nan 0.000 0.449 551 L N -0.022 121.176 121.223 -0.041 0.000 2.093 551 L HA -0.103 4.237 4.340 0.000 0.000 0.208 551 L C 1.381 178.228 176.870 -0.038 0.000 1.085 551 L CA 0.780 55.630 54.840 0.016 0.000 0.755 551 L CB 0.176 42.309 42.059 0.123 0.000 0.904 551 L HN 0.039 nan 8.230 nan 0.000 0.435 552 Q N -1.172 118.564 119.800 -0.108 0.000 3.021 552 Q HA 0.217 4.557 4.340 0.000 0.000 0.234 552 Q C -2.074 173.859 176.000 -0.111 0.000 0.930 552 Q CA -1.628 54.013 55.803 -0.269 0.000 0.714 552 Q CB 1.666 29.898 28.738 -0.843 0.000 1.325 552 Q HN -0.031 nan 8.270 nan 0.000 0.473 553 P HA -0.039 nan 4.420 nan 0.000 0.220 553 P C 0.969 178.256 177.300 -0.022 0.000 1.148 553 P CA 0.971 64.050 63.100 -0.036 0.000 0.803 553 P CB 0.355 32.034 31.700 -0.035 0.000 0.782 554 G N -2.073 106.703 108.800 -0.041 0.000 3.088 554 G HA2 -0.157 3.803 3.960 0.000 0.000 0.212 554 G HA3 -0.157 3.803 3.960 0.000 0.000 0.212 554 G C -0.012 174.916 174.900 0.046 0.000 1.173 554 G CA -0.088 45.002 45.100 -0.016 0.000 0.779 554 G HN 0.172 nan 8.290 nan 0.000 0.540 555 Y N 2.876 123.105 120.300 -0.118 0.000 2.517 555 Y HA 0.140 4.690 4.550 0.000 0.000 0.341 555 Y C 1.413 177.292 175.900 -0.034 0.000 1.247 555 Y CA -1.960 56.090 58.100 -0.082 0.000 1.774 555 Y CB -0.253 38.145 38.460 -0.103 0.000 1.641 555 Y HN 0.017 nan 8.280 nan 0.000 0.457 556 I N 3.159 123.845 120.570 0.192 0.000 2.163 556 I HA -0.333 3.837 4.170 0.000 0.000 0.243 556 I C 2.377 178.497 176.117 0.005 0.000 1.085 556 I CA 1.278 62.615 61.300 0.062 0.000 1.347 556 I CB -0.791 37.238 38.000 0.049 0.000 1.044 556 I HN 0.423 nan 8.210 nan 0.000 0.408 557 R N 0.950 121.469 120.500 0.031 0.000 2.096 557 R HA -0.168 4.172 4.340 0.000 0.000 0.240 557 R C 2.506 178.649 176.300 -0.261 0.000 1.139 557 R CA 2.247 58.321 56.100 -0.044 0.000 0.952 557 R CB -0.700 29.642 30.300 0.069 0.000 0.854 557 R HN 0.182 nan 8.270 nan 0.000 0.436 558 S N -0.594 114.689 115.700 -0.696 0.000 2.428 558 S HA 0.006 4.476 4.470 0.000 0.000 0.230 558 S C 1.880 176.178 174.600 -0.504 0.000 1.014 558 S CA 0.855 58.635 58.200 -0.699 0.000 0.957 558 S CB -0.222 62.422 63.200 -0.927 0.000 0.784 558 S HN 0.420 nan 8.310 nan 0.000 0.499 559 R N -0.757 119.552 120.500 -0.319 0.000 2.092 559 R HA -0.089 4.251 4.340 0.000 0.000 0.231 559 R C 2.125 178.291 176.300 -0.223 0.000 1.119 559 R CA 1.401 57.343 56.100 -0.263 0.000 0.970 559 R CB -0.427 29.806 30.300 -0.112 0.000 0.864 559 R HN 0.542 nan 8.270 nan 0.000 0.440 560 Y N 1.487 121.657 120.300 -0.217 0.000 2.200 560 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 560 Y C 1.713 177.523 175.900 -0.150 0.000 1.137 560 Y CA 1.636 59.709 58.100 -0.044 0.000 1.163 560 Y CB -0.360 38.083 38.460 -0.030 0.000 0.988 560 Y HN 0.104 nan 8.280 nan 0.000 0.518 561 N N 0.445 118.847 118.700 -0.497 0.000 2.120 561 N HA -0.171 4.569 4.740 0.000 0.000 0.188 561 N C 1.886 176.829 175.510 -0.945 0.000 1.024 561 N CA 1.422 53.986 53.050 -0.809 0.000 0.852 561 N CB -0.708 37.140 38.487 -1.066 0.000 1.003 561 N HN 0.421 nan 8.380 nan 0.000 0.424 562 L N 1.027 121.668 121.223 -0.971 0.000 2.083 562 L HA 0.011 4.351 4.340 0.000 0.000 0.209 562 L C 2.026 178.579 176.870 -0.529 0.000 1.083 562 L CA 1.655 56.086 54.840 -0.682 0.000 0.752 562 L CB -1.095 40.553 42.059 -0.685 0.000 0.899 562 L HN 0.131 nan 8.230 nan 0.000 0.433 563 G N -0.290 108.157 108.800 -0.589 0.000 2.421 563 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 563 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 563 G C 1.647 176.355 174.900 -0.319 0.000 1.171 563 G CA 1.109 45.777 45.100 -0.720 0.000 0.775 563 G HN 0.463 nan 8.290 nan 0.000 0.543 564 I N 0.905 121.349 120.570 -0.210 0.000 2.163 564 I HA -0.194 3.976 4.170 0.000 0.000 0.243 564 I C 3.001 179.047 176.117 -0.118 0.000 1.085 564 I CA 1.293 62.514 61.300 -0.131 0.000 1.347 564 I CB -0.235 37.596 38.000 -0.281 0.000 1.044 564 I HN 0.093 nan 8.210 nan 0.000 0.408 565 S N -0.336 115.280 115.700 -0.140 0.000 2.399 565 S HA -0.173 4.298 4.470 0.000 0.000 0.231 565 S C 2.120 176.670 174.600 -0.084 0.000 1.022 565 S CA 1.135 59.298 58.200 -0.063 0.000 0.983 565 S CB -0.373 62.855 63.200 0.046 0.000 0.803 565 S HN 0.490 nan 8.310 nan 0.000 0.480 566 C N 1.351 120.576 119.300 -0.126 0.000 2.440 566 C HA 0.005 4.465 4.460 0.000 0.000 0.278 566 C C 2.423 177.309 174.990 -0.174 0.000 1.295 566 C CA 0.104 59.044 59.018 -0.130 0.000 1.738 566 C CB -1.238 26.423 27.740 -0.132 0.000 1.987 566 C HN 0.511 nan 8.230 nan 0.000 0.492 567 I N 1.937 122.418 120.570 -0.149 0.000 2.142 567 I HA -0.158 4.012 4.170 0.000 0.000 0.240 567 I C 2.078 178.094 176.117 -0.168 0.000 1.078 567 I CA 1.678 62.874 61.300 -0.173 0.000 1.343 567 I CB -1.530 36.468 38.000 -0.003 0.000 1.046 567 I HN 0.417 nan 8.210 nan 0.000 0.405 568 N N 0.976 119.620 118.700 -0.092 0.000 2.289 568 N HA -0.115 4.625 4.740 0.000 0.000 0.184 568 N C 1.660 177.128 175.510 -0.069 0.000 1.016 568 N CA 0.931 53.945 53.050 -0.060 0.000 0.872 568 N CB -0.182 38.279 38.487 -0.043 0.000 0.973 568 N HN 0.388 nan 8.380 nan 0.000 0.433 569 L N -0.450 120.716 121.223 -0.096 0.000 2.629 569 L HA 0.236 4.576 4.340 0.000 0.000 0.230 569 L C 1.238 178.042 176.870 -0.109 0.000 1.151 569 L CA -0.040 54.752 54.840 -0.080 0.000 0.924 569 L CB -0.171 41.849 42.059 -0.065 0.000 1.137 569 L HN 0.110 nan 8.230 nan 0.000 0.457 570 G N 0.527 109.202 108.800 -0.208 0.000 2.175 570 G HA2 -0.346 3.615 3.960 0.000 0.000 0.265 570 G HA3 -0.346 3.615 3.960 0.000 0.000 0.265 570 G C 0.508 175.207 174.900 -0.336 0.000 0.979 570 G CA 0.249 45.173 45.100 -0.292 0.000 0.663 570 G HN 0.502 nan 8.290 nan 0.000 0.533 571 A N 0.190 122.844 122.820 -0.277 0.000 3.056 571 A HA 0.657 4.977 4.320 0.000 0.000 0.274 571 A C 1.000 178.499 177.584 -0.142 0.000 1.661 571 A CA 0.639 52.597 52.037 -0.131 0.000 1.363 571 A CB -0.361 18.593 19.000 -0.077 0.000 1.139 571 A HN 0.594 nan 8.150 nan 0.000 0.598 572 H N 0.284 119.372 119.070 0.029 0.000 2.395 572 H HA -0.077 4.479 4.556 0.000 0.000 0.299 572 H C 2.204 177.555 175.328 0.037 0.000 1.070 572 H CA 1.897 57.973 56.048 0.047 0.000 1.356 572 H CB 0.097 29.904 29.762 0.075 0.000 1.401 572 H HN 0.659 nan 8.280 nan 0.000 0.524 573 R N 1.266 121.872 120.500 0.177 0.000 2.081 573 R HA -0.133 4.207 4.340 0.000 0.000 0.235 573 R C 1.818 178.112 176.300 -0.010 0.000 1.131 573 R CA 1.541 57.723 56.100 0.136 0.000 0.960 573 R CB 0.012 30.410 30.300 0.164 0.000 0.856 573 R HN 0.398 nan 8.270 nan 0.000 0.436 574 E N -0.005 120.167 120.200 -0.046 0.000 2.085 574 E HA -0.233 4.117 4.350 0.000 0.000 0.194 574 E C 1.962 178.436 176.600 -0.209 0.000 0.994 574 E CA 1.300 57.614 56.400 -0.144 0.000 0.801 574 E CB -0.154 29.509 29.700 -0.062 0.000 0.743 574 E HN 0.524 nan 8.360 nan 0.000 0.453 575 A N 0.930 123.643 122.820 -0.178 0.000 1.865 575 A HA -0.180 4.140 4.320 0.000 0.000 0.217 575 A C 2.531 179.775 177.584 -0.568 0.000 1.191 575 A CA 1.525 53.322 52.037 -0.401 0.000 0.623 575 A CB -0.869 18.026 19.000 -0.175 0.000 0.826 575 A HN 0.128 nan 8.150 nan 0.000 0.444 576 V N 0.367 120.161 119.914 -0.201 0.000 2.252 576 V HA -0.337 3.783 4.120 0.000 0.000 0.249 576 V C 2.462 178.362 176.094 -0.324 0.000 1.056 576 V CA 2.494 64.682 62.300 -0.187 0.000 1.022 576 V CB -1.046 30.505 31.823 -0.452 0.000 0.641 576 V HN 0.667 nan 8.190 nan 0.000 0.445 577 E N -0.999 118.982 120.200 -0.366 0.000 2.085 577 E HA -0.245 4.105 4.350 0.000 0.000 0.194 577 E C 2.216 178.616 176.600 -0.332 0.000 0.994 577 E CA 1.501 57.699 56.400 -0.337 0.000 0.801 577 E CB -0.290 29.215 29.700 -0.326 0.000 0.743 577 E HN 0.693 nan 8.360 nan 0.000 0.453 578 H N -0.149 118.730 119.070 -0.319 0.000 2.353 578 H HA -0.093 4.463 4.556 0.000 0.000 0.300 578 H C 2.095 177.265 175.328 -0.262 0.000 1.090 578 H CA 1.118 56.968 56.048 -0.330 0.000 1.327 578 H CB -0.467 29.020 29.762 -0.460 0.000 1.383 578 H HN 0.240 nan 8.280 nan 0.000 0.508 579 F N 0.596 120.520 119.950 -0.043 0.000 2.171 579 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 579 F C 2.642 178.307 175.800 -0.226 0.000 1.090 579 F CA 0.333 58.258 58.000 -0.125 0.000 1.293 579 F CB -0.257 38.655 39.000 -0.146 0.000 1.013 579 F HN 0.011 nan 8.300 nan 0.000 0.486 580 L N -0.166 121.016 121.223 -0.068 0.000 2.109 580 L HA -0.166 4.174 4.340 0.000 0.000 0.207 580 L C 2.303 179.108 176.870 -0.109 0.000 1.086 580 L CA 1.266 56.020 54.840 -0.144 0.000 0.760 580 L CB -0.636 41.325 42.059 -0.163 0.000 0.910 580 L HN 0.165 nan 8.230 nan 0.000 0.437 581 E N 0.331 120.480 120.200 -0.085 0.000 2.058 581 E HA -0.252 4.099 4.350 0.000 0.000 0.194 581 E C 2.286 178.857 176.600 -0.049 0.000 0.997 581 E CA 1.361 57.727 56.400 -0.057 0.000 0.801 581 E CB -0.165 29.512 29.700 -0.039 0.000 0.746 581 E HN 0.501 nan 8.360 nan 0.000 0.450 582 A N 1.143 123.936 122.820 -0.044 0.000 1.858 582 A HA -0.156 4.164 4.320 0.000 0.000 0.216 582 A C 2.218 179.745 177.584 -0.095 0.000 1.190 582 A CA 1.078 53.086 52.037 -0.047 0.000 0.617 582 A CB -0.743 18.247 19.000 -0.016 0.000 0.827 582 A HN 0.138 nan 8.150 nan 0.000 0.443 583 L N -0.290 120.829 121.223 -0.173 0.000 2.127 583 L HA -0.226 4.114 4.340 0.000 0.000 0.211 583 L C 2.504 179.302 176.870 -0.120 0.000 1.089 583 L CA 1.613 56.303 54.840 -0.250 0.000 0.757 583 L CB -0.543 41.194 42.059 -0.536 0.000 0.899 583 L HN 0.512 nan 8.230 nan 0.000 0.434 584 N N 0.103 118.752 118.700 -0.086 0.000 2.216 584 N HA -0.146 4.595 4.740 0.000 0.000 0.183 584 N C 1.913 177.408 175.510 -0.024 0.000 1.017 584 N CA 1.286 54.314 53.050 -0.035 0.000 0.861 584 N CB -0.037 38.433 38.487 -0.027 0.000 0.986 584 N HN 0.165 nan 8.380 nan 0.000 0.428 585 M N 0.094 119.675 119.600 -0.032 0.000 2.108 585 M HA -0.207 4.273 4.480 0.000 0.000 0.261 585 M C 1.952 178.240 176.300 -0.020 0.000 1.066 585 M CA 1.585 56.871 55.300 -0.024 0.000 1.107 585 M CB -0.250 32.337 32.600 -0.023 0.000 1.356 585 M HN 0.288 nan 8.290 nan 0.000 0.406 586 Q N -0.779 119.006 119.800 -0.024 0.000 2.123 586 Q HA -0.154 4.186 4.340 0.000 0.000 0.199 586 Q C 2.135 178.139 176.000 0.007 0.000 0.966 586 Q CA 1.090 56.886 55.803 -0.011 0.000 0.845 586 Q CB -0.218 28.509 28.738 -0.018 0.000 0.907 586 Q HN 0.482 nan 8.270 nan 0.000 0.439 587 R N 1.350 121.860 120.500 0.017 0.000 2.073 587 R HA -0.084 4.256 4.340 0.000 0.000 0.229 587 R C 1.836 178.148 176.300 0.020 0.000 1.120 587 R CA 1.109 57.231 56.100 0.038 0.000 0.967 587 R CB 0.167 30.505 30.300 0.063 0.000 0.862 587 R HN 0.070 nan 8.270 nan 0.000 0.436 588 K N 0.436 120.842 120.400 0.009 0.000 2.147 588 K HA -0.045 4.275 4.320 0.000 0.000 0.205 588 K C 0.922 177.518 176.600 -0.007 0.000 1.049 588 K CA 0.655 56.943 56.287 0.002 0.000 0.936 588 K CB -0.219 32.278 32.500 -0.004 0.000 0.722 588 K HN -0.020 nan 8.250 nan 0.000 0.446 589 S N 0.608 116.301 115.700 -0.012 0.000 2.931 589 S HA -0.106 4.364 4.470 0.000 0.000 0.342 589 S C 0.665 175.249 174.600 -0.026 0.000 1.220 589 S CA 0.271 58.457 58.200 -0.024 0.000 1.045 589 S CB 0.190 63.376 63.200 -0.023 0.000 0.758 589 S HN 0.232 nan 8.310 nan 0.000 0.508 590 R N 3.163 123.641 120.500 -0.038 0.000 4.515 590 R HA 0.165 4.505 4.340 0.000 0.000 0.095 590 R C 2.131 178.390 176.300 -0.068 0.000 0.665 590 R CA 0.411 56.485 56.100 -0.043 0.000 1.345 590 R CB -1.344 28.940 30.300 -0.026 0.000 1.556 590 R HN 0.744 nan 8.270 nan 0.000 0.411 591 G N 3.743 112.509 108.800 -0.057 0.000 3.342 591 G HA2 -0.382 3.578 3.960 0.000 0.000 0.298 591 G HA3 -0.382 3.578 3.960 0.000 0.000 0.298 591 G C -1.125 173.692 174.900 -0.139 0.000 1.203 591 G CA 2.167 47.230 45.100 -0.061 0.000 1.202 591 G HN 0.273 nan 8.290 nan 0.000 1.145 592 P HA -0.224 nan 4.420 nan 0.000 0.215 592 P C 1.731 178.641 177.300 -0.649 0.000 0.896 592 P CA 3.277 66.086 63.100 -0.485 0.000 1.030 592 P CB -0.235 31.285 31.700 -0.301 0.000 0.731 593 R N -4.050 116.257 120.500 -0.321 0.000 2.570 593 R HA 0.351 4.691 4.340 0.000 0.000 0.203 593 R C 0.252 176.498 176.300 -0.090 0.000 0.968 593 R CA 0.519 56.500 56.100 -0.199 0.000 1.514 593 R CB 0.113 30.307 30.300 -0.176 0.000 1.719 593 R HN 0.311 nan 8.270 nan 0.000 0.503 594 G N 0.989 109.739 108.800 -0.084 0.000 2.768 594 G HA2 0.505 4.465 3.960 0.000 0.000 0.297 594 G HA3 0.505 4.465 3.960 0.000 0.000 0.297 594 G C -1.476 173.400 174.900 -0.040 0.000 1.430 594 G CA -0.291 44.781 45.100 -0.047 0.000 1.030 594 G HN 0.206 nan 8.290 nan 0.000 0.553 595 E N -1.406 118.779 120.200 -0.025 0.000 8.710 595 E HA -0.038 4.312 4.350 0.000 0.000 0.468 595 E C 0.628 177.217 176.600 -0.019 0.000 1.162 595 E CA 0.634 57.025 56.400 -0.017 0.000 2.026 595 E CB -0.515 29.178 29.700 -0.012 0.000 1.008 595 E HN 1.173 nan 8.360 nan 0.000 0.263 596 G N 0.156 108.952 108.800 -0.008 0.000 2.507 596 G HA2 0.546 4.506 3.960 0.000 0.000 0.271 596 G HA3 0.546 4.506 3.960 0.000 0.000 0.271 596 G C 0.238 175.137 174.900 -0.001 0.000 1.189 596 G CA -0.042 45.055 45.100 -0.004 0.000 0.859 596 G HN 0.590 nan 8.290 nan 0.000 0.542 597 G N -0.698 108.102 108.800 0.000 0.000 2.432 597 G HA2 0.609 4.569 3.960 0.000 0.000 0.257 597 G HA3 0.609 4.569 3.960 0.000 0.000 0.257 597 G C 0.323 175.238 174.900 0.025 0.000 1.238 597 G CA 0.421 45.524 45.100 0.005 0.000 0.838 597 G HN 0.958 nan 8.290 nan 0.000 0.547 598 A N 2.128 124.967 122.820 0.031 0.000 2.304 598 A HA 0.731 5.051 4.320 0.000 0.000 0.271 598 A C 0.398 178.020 177.584 0.063 0.000 1.091 598 A CA -0.351 51.716 52.037 0.049 0.000 0.812 598 A CB 0.590 19.616 19.000 0.043 0.000 1.056 598 A HN 0.667 nan 8.150 nan 0.000 0.489 599 M N 0.759 120.426 119.600 0.111 0.000 2.537 599 M HA 0.287 4.767 4.480 0.000 0.000 0.324 599 M C 0.006 176.379 176.300 0.120 0.000 1.187 599 M CA -0.314 55.066 55.300 0.132 0.000 0.993 599 M CB 1.872 34.667 32.600 0.324 0.000 1.666 599 M HN 0.613 nan 8.290 nan 0.000 0.461 600 S N 2.045 117.750 115.700 0.009 0.000 2.488 600 S HA 0.042 4.512 4.470 0.000 0.000 0.278 600 S C 0.935 175.564 174.600 0.048 0.000 1.259 600 S CA -0.480 57.695 58.200 -0.042 0.000 1.061 600 S CB 0.406 63.488 63.200 -0.197 0.000 0.910 600 S HN 0.532 nan 8.310 nan 0.000 0.491 601 E N 3.357 123.605 120.200 0.081 0.000 2.153 601 E HA -0.150 4.200 4.350 0.000 0.000 0.194 601 E C 1.431 178.044 176.600 0.023 0.000 0.988 601 E CA 0.796 57.265 56.400 0.114 0.000 0.811 601 E CB -0.258 29.472 29.700 0.050 0.000 0.746 601 E HN 0.507 nan 8.360 nan 0.000 0.466 602 N N 0.995 119.630 118.700 -0.107 0.000 2.036 602 N HA -0.136 4.604 4.740 0.000 0.000 0.195 602 N C 1.951 177.261 175.510 -0.334 0.000 1.037 602 N CA 1.119 54.029 53.050 -0.233 0.000 0.855 602 N CB -0.334 37.883 38.487 -0.450 0.000 1.033 602 N HN 0.179 nan 8.380 nan 0.000 0.423 603 I N -1.238 119.031 120.570 -0.502 0.000 2.252 603 I HA -0.231 3.939 4.170 0.000 0.000 0.245 603 I C 1.884 177.774 176.117 -0.378 0.000 1.102 603 I CA 0.825 61.839 61.300 -0.477 0.000 1.385 603 I CB -0.286 37.452 38.000 -0.437 0.000 1.064 603 I HN 0.256 nan 8.210 nan 0.000 0.414 604 W N 1.276 122.443 121.300 -0.222 0.000 2.335 604 W HA -0.282 4.379 4.660 0.000 0.000 0.311 604 W C 3.138 179.542 176.519 -0.191 0.000 1.213 604 W CA 1.613 58.850 57.345 -0.180 0.000 1.274 604 W CB -0.336 29.044 29.460 -0.134 0.000 1.148 604 W HN 0.209 nan 8.180 nan 0.000 0.498 605 S N -1.380 114.374 115.700 0.090 0.000 2.406 605 S HA -0.138 4.332 4.470 0.000 0.000 0.228 605 S C 1.544 176.124 174.600 -0.034 0.000 1.020 605 S CA 1.649 59.865 58.200 0.028 0.000 0.965 605 S CB -0.867 62.351 63.200 0.029 0.000 0.798 605 S HN 0.130 nan 8.310 nan 0.000 0.488 606 T N 2.699 117.174 114.554 -0.132 0.000 2.904 606 T HA 0.129 4.479 4.350 0.000 0.000 0.267 606 T C 1.639 176.090 174.700 -0.416 0.000 1.059 606 T CA 1.067 63.019 62.100 -0.248 0.000 1.137 606 T CB -0.480 68.202 68.868 -0.310 0.000 0.879 606 T HN 0.327 nan 8.240 nan 0.000 0.467 607 L N 1.438 122.337 121.223 -0.540 0.000 2.046 607 L HA 0.063 4.403 4.340 0.000 0.000 0.208 607 L C 2.401 179.261 176.870 -0.017 0.000 1.077 607 L CA 1.733 56.403 54.840 -0.283 0.000 0.747 607 L CB -0.510 41.422 42.059 -0.212 0.000 0.896 607 L HN 0.016 nan 8.230 nan 0.000 0.432 608 R N -0.930 119.569 120.500 -0.001 0.000 2.092 608 R HA -0.150 4.190 4.340 0.000 0.000 0.231 608 R C 2.279 178.678 176.300 0.165 0.000 1.119 608 R CA 1.635 57.748 56.100 0.023 0.000 0.970 608 R CB -0.449 29.793 30.300 -0.096 0.000 0.864 608 R HN 0.438 nan 8.270 nan 0.000 0.440 609 L N 0.466 121.758 121.223 0.114 0.000 2.046 609 L HA -0.097 4.243 4.340 0.000 0.000 0.208 609 L C 2.184 179.156 176.870 0.169 0.000 1.077 609 L CA 2.117 57.041 54.840 0.141 0.000 0.747 609 L CB -0.513 41.600 42.059 0.090 0.000 0.896 609 L HN 0.118 nan 8.230 nan 0.000 0.432 610 A N -0.513 122.415 122.820 0.179 0.000 1.933 610 A HA -0.139 4.181 4.320 0.000 0.000 0.218 610 A C 2.233 179.948 177.584 0.217 0.000 1.175 610 A CA 1.906 54.095 52.037 0.254 0.000 0.628 610 A CB -0.884 18.316 19.000 0.334 0.000 0.814 610 A HN 0.527 nan 8.150 nan 0.000 0.444 611 L N -0.612 120.739 121.223 0.213 0.000 2.093 611 L HA -0.132 4.208 4.340 0.000 0.000 0.208 611 L C 2.815 179.814 176.870 0.216 0.000 1.085 611 L CA 1.235 56.220 54.840 0.241 0.000 0.755 611 L CB -0.455 41.773 42.059 0.282 0.000 0.904 611 L HN 0.311 nan 8.230 nan 0.000 0.435 612 S N -0.009 115.825 115.700 0.223 0.000 2.348 612 S HA -0.181 4.289 4.470 0.000 0.000 0.221 612 S C 1.991 176.610 174.600 0.032 0.000 1.033 612 S CA 1.550 59.813 58.200 0.105 0.000 1.010 612 S CB -0.248 63.008 63.200 0.094 0.000 0.891 612 S HN 0.331 nan 8.310 nan 0.000 0.442 613 M N 0.323 119.940 119.600 0.028 0.000 2.213 613 M HA -0.060 4.420 4.480 0.000 0.000 0.263 613 M C 1.667 177.838 176.300 -0.214 0.000 1.062 613 M CA 0.975 56.218 55.300 -0.095 0.000 1.105 613 M CB -0.318 32.230 32.600 -0.087 0.000 1.385 613 M HN 0.183 nan 8.290 nan 0.000 0.417 614 L N -0.241 120.918 121.223 -0.105 0.000 2.492 614 L HA 0.165 4.505 4.340 0.000 0.000 0.223 614 L C 1.543 178.406 176.870 -0.012 0.000 1.132 614 L CA 1.302 56.104 54.840 -0.063 0.000 0.850 614 L CB -0.748 41.361 42.059 0.084 0.000 0.966 614 L HN 0.538 nan 8.230 nan 0.000 0.454 615 G N -0.702 108.096 108.800 -0.003 0.000 2.184 615 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 615 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 615 G C 0.576 175.491 174.900 0.026 0.000 0.975 615 G CA 0.324 45.423 45.100 -0.003 0.000 0.642 615 G HN 0.420 nan 8.290 nan 0.000 0.536 616 Q N 0.769 120.614 119.800 0.074 0.000 2.369 616 Q HA 0.570 4.910 4.340 0.000 0.000 0.247 616 Q C 1.418 177.495 176.000 0.129 0.000 1.083 616 Q CA 0.281 56.142 55.803 0.097 0.000 0.905 616 Q CB 0.802 29.623 28.738 0.139 0.000 1.305 616 Q HN 0.298 nan 8.270 nan 0.000 0.465 617 S N 1.998 117.747 115.700 0.082 0.000 2.414 617 S HA -0.143 4.327 4.470 0.000 0.000 0.227 617 S C 1.287 175.969 174.600 0.136 0.000 1.022 617 S CA 1.109 59.363 58.200 0.089 0.000 0.958 617 S CB 0.055 63.271 63.200 0.026 0.000 0.797 617 S HN 0.810 nan 8.310 nan 0.000 0.493 618 D N 2.615 123.076 120.400 0.101 0.000 2.117 618 D HA -0.051 4.589 4.640 0.000 0.000 0.197 618 D C 1.853 178.233 176.300 0.132 0.000 0.987 618 D CA 1.334 55.390 54.000 0.094 0.000 0.829 618 D CB -0.612 40.221 40.800 0.054 0.000 0.961 618 D HN 0.391 nan 8.370 nan 0.000 0.460 619 A N -0.364 122.558 122.820 0.170 0.000 1.930 619 A HA -0.074 4.246 4.320 0.000 0.000 0.215 619 A C 2.219 179.935 177.584 0.221 0.000 1.176 619 A CA 0.992 53.165 52.037 0.226 0.000 0.632 619 A CB -1.191 18.013 19.000 0.340 0.000 0.819 619 A HN 0.311 nan 8.150 nan 0.000 0.445 620 Y N 0.941 121.311 120.300 0.118 0.000 2.097 620 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 620 Y C 2.471 178.412 175.900 0.068 0.000 1.152 620 Y CA 1.758 59.914 58.100 0.093 0.000 1.136 620 Y CB -0.699 37.801 38.460 0.067 0.000 0.975 620 Y HN 0.262 nan 8.280 nan 0.000 0.498 621 G N -0.210 108.741 108.800 0.253 0.000 2.476 621 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 621 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 621 G C 1.811 176.726 174.900 0.026 0.000 1.164 621 G CA 1.277 46.459 45.100 0.136 0.000 0.768 621 G HN 0.639 nan 8.290 nan 0.000 0.560 622 A N 1.081 123.932 122.820 0.052 0.000 1.908 622 A HA 0.223 4.543 4.320 0.000 0.000 0.218 622 A C 2.827 180.405 177.584 -0.010 0.000 1.181 622 A CA 2.456 54.516 52.037 0.039 0.000 0.627 622 A CB -0.802 18.258 19.000 0.099 0.000 0.818 622 A HN 0.878 nan 8.150 nan 0.000 0.445 623 A N -0.557 122.258 122.820 -0.009 0.000 1.930 623 A HA -0.161 4.159 4.320 0.000 0.000 0.217 623 A C 1.910 179.315 177.584 -0.298 0.000 1.175 623 A CA 1.851 53.867 52.037 -0.035 0.000 0.627 623 A CB -0.568 18.455 19.000 0.038 0.000 0.815 623 A HN 0.468 nan 8.150 nan 0.000 0.443 624 D N 0.266 120.465 120.400 -0.336 0.000 2.149 624 D HA -0.080 4.560 4.640 0.000 0.000 0.198 624 D C 1.707 177.847 176.300 -0.266 0.000 0.990 624 D CA 1.503 55.313 54.000 -0.317 0.000 0.839 624 D CB -0.127 40.550 40.800 -0.204 0.000 0.948 624 D HN 0.351 nan 8.370 nan 0.000 0.460 625 A N -0.528 122.158 122.820 -0.222 0.000 2.337 625 A HA 0.238 4.558 4.320 0.000 0.000 0.227 625 A C 0.845 178.252 177.584 -0.296 0.000 1.259 625 A CA 0.050 51.965 52.037 -0.202 0.000 0.870 625 A CB -0.073 18.862 19.000 -0.108 0.000 0.927 625 A HN 0.138 nan 8.150 nan 0.000 0.497 626 R N -0.329 119.852 120.500 -0.530 0.000 3.627 626 R HA -0.162 4.178 4.340 0.000 0.000 0.281 626 R C -0.419 175.715 176.300 -0.278 0.000 1.140 626 R CA 0.922 56.540 56.100 -0.804 0.000 0.761 626 R CB -2.252 27.615 30.300 -0.722 0.000 1.181 626 R HN 0.530 nan 8.270 nan 0.000 0.472 627 D N 0.044 120.380 120.400 -0.108 0.000 2.619 627 D HA 0.044 4.684 4.640 0.000 0.000 0.224 627 D C 1.101 177.500 176.300 0.165 0.000 1.133 627 D CA -0.200 53.819 54.000 0.032 0.000 1.017 627 D CB 0.140 40.952 40.800 0.019 0.000 1.077 627 D HN 0.176 nan 8.370 nan 0.000 0.503 628 L N 1.916 123.302 121.223 0.272 0.000 2.131 628 L HA -0.139 4.201 4.340 0.000 0.000 0.210 628 L C 2.050 179.017 176.870 0.162 0.000 1.092 628 L CA 1.451 56.472 54.840 0.303 0.000 0.759 628 L CB -0.468 41.773 42.059 0.305 0.000 0.903 628 L HN 0.164 nan 8.230 nan 0.000 0.435 629 S N -1.205 114.567 115.700 0.120 0.000 2.353 629 S HA -0.221 4.249 4.470 0.000 0.000 0.222 629 S C 1.835 176.489 174.600 0.088 0.000 1.035 629 S CA 1.935 60.186 58.200 0.085 0.000 1.025 629 S CB -0.495 62.742 63.200 0.062 0.000 0.902 629 S HN 0.588 nan 8.310 nan 0.000 0.440 630 T N 2.800 117.410 114.554 0.093 0.000 2.652 630 T HA -0.026 4.324 4.350 0.000 0.000 0.267 630 T C 1.800 176.581 174.700 0.134 0.000 1.039 630 T CA 1.186 63.342 62.100 0.094 0.000 1.153 630 T CB -0.527 68.392 68.868 0.084 0.000 0.863 630 T HN 0.213 nan 8.240 nan 0.000 0.428 631 L N 0.486 121.816 121.223 0.177 0.000 1.989 631 L HA -0.119 4.221 4.340 0.000 0.000 0.211 631 L C 2.552 179.590 176.870 0.281 0.000 1.071 631 L CA 1.312 56.309 54.840 0.261 0.000 0.749 631 L CB -0.718 41.473 42.059 0.220 0.000 0.890 631 L HN 0.254 nan 8.230 nan 0.000 0.431 632 L N -0.958 120.365 121.223 0.167 0.000 2.013 632 L HA -0.285 4.055 4.340 0.000 0.000 0.212 632 L C 2.652 179.608 176.870 0.143 0.000 1.073 632 L CA 1.790 56.709 54.840 0.131 0.000 0.753 632 L CB -1.030 41.075 42.059 0.075 0.000 0.890 632 L HN 0.307 nan 8.230 nan 0.000 0.432 633 T N -0.365 114.257 114.554 0.113 0.000 2.684 633 T HA -0.226 4.124 4.350 0.000 0.000 0.267 633 T C 1.880 176.617 174.700 0.061 0.000 1.036 633 T CA 1.597 63.742 62.100 0.074 0.000 1.148 633 T CB -0.197 68.704 68.868 0.055 0.000 0.863 633 T HN 0.243 nan 8.240 nan 0.000 0.436 634 M N -0.369 119.280 119.600 0.082 0.000 2.358 634 M HA 0.015 4.495 4.480 0.000 0.000 0.264 634 M C 0.845 176.994 176.300 -0.252 0.000 1.064 634 M CA 1.466 56.729 55.300 -0.062 0.000 1.093 634 M CB -0.138 32.438 32.600 -0.041 0.000 1.401 634 M HN 0.197 nan 8.290 nan 0.000 0.440 635 F N -0.541 119.417 119.950 0.013 0.000 2.654 635 F HA 0.362 4.889 4.527 0.000 0.000 0.303 635 F C 1.332 177.126 175.800 -0.011 0.000 1.099 635 F CA -0.116 57.885 58.000 0.001 0.000 1.270 635 F CB 0.269 39.269 39.000 0.000 0.000 1.024 635 F HN 0.206 nan 8.300 nan 0.000 0.548 636 G N 1.677 110.536 108.800 0.097 0.000 2.298 636 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 636 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 636 G C -0.722 174.211 174.900 0.055 0.000 1.075 636 G CA -0.263 44.868 45.100 0.052 0.000 0.960 636 G HN 0.159 nan 8.290 nan 0.000 0.502 637 L N 1.212 122.475 121.223 0.066 0.000 2.346 637 L HA 0.651 4.991 4.340 0.000 0.000 0.276 637 L C -1.538 175.350 176.870 0.030 0.000 1.006 637 L CA -2.216 52.648 54.840 0.039 0.000 0.817 637 L CB 1.837 43.918 42.059 0.036 0.000 1.272 637 L HN 0.044 nan 8.230 nan 0.000 0.421 638 P HA 0.121 nan 4.420 nan 0.000 0.271 638 P C -0.785 176.523 177.300 0.014 0.000 1.216 638 P CA -0.516 62.592 63.100 0.013 0.000 0.776 638 P CB 0.668 32.371 31.700 0.005 0.000 0.881 639 Q N 0.000 119.810 119.800 0.017 0.000 2.315 639 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 639 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 639 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 639 Q HN 0.000 nan 8.270 nan 0.000 0.481