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 3imz_1_B DATA FIRST_RESID 325 DATA SEQUENCE QFEEENPLRD HPQPFEEGLR RLQEGDLPNA VLLFEAAVQQ DPKHMEAWQY DATA SEQUENCE LGTTQAENEQ ELLAISALRR CLELKPDNQT ALMALAVSFT NESLQRQACE DATA SEQUENCE TLRDWLRYTP AYAHLVXXXX XXXXXXXXXX XXXXXXXXXX DSLFLEVKEL DATA SEQUENCE FLAAVRLDPT SIDPDVQCGL GVLFNLSGEY DKAVDCFTAA LSVRPNDYLL DATA SEQUENCE WNKLGATLAN GNQSEEAVAA YRRALELQPG YIRSRYNLGI SCINLGAHRE DATA SEQUENCE AVEHFLEALN MQRKSRXXRG EGGAMSENIW STLRLALSML GQSDAYGAAD DATA SEQUENCE ARDLSTLLTM 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 325 Q HA 0.000 nan 4.340 nan 0.000 0.214 325 Q C 0.000 176.085 176.000 0.142 0.000 1.003 325 Q CA 0.000 55.894 55.803 0.152 0.000 1.022 325 Q CB 0.000 28.902 28.738 0.274 0.000 1.108 326 F N 2.093 122.108 119.950 0.109 0.000 2.390 326 F HA 0.790 5.316 4.527 -0.002 0.000 0.361 326 F C 0.404 176.254 175.800 0.083 0.000 1.124 326 F CA -0.566 57.485 58.000 0.086 0.000 1.149 326 F CB 0.747 39.786 39.000 0.064 0.000 1.160 326 F HN 0.697 nan 8.300 nan 0.000 0.501 327 E N 1.220 121.467 120.200 0.078 0.000 2.369 327 E HA 0.454 4.802 4.350 -0.002 0.000 0.255 327 E C -0.220 176.405 176.600 0.043 0.000 1.172 327 E CA 0.077 56.512 56.400 0.058 0.000 0.932 327 E CB 1.045 30.773 29.700 0.047 0.000 1.040 327 E HN 0.852 nan 8.360 nan 0.000 0.454 328 E N 0.355 120.574 120.200 0.031 0.000 2.232 328 E HA 0.142 4.491 4.350 -0.002 0.000 0.264 328 E C -1.016 175.596 176.600 0.019 0.000 0.973 328 E CA -0.665 55.751 56.400 0.026 0.000 0.849 328 E CB 0.839 30.553 29.700 0.023 0.000 1.198 328 E HN 0.122 nan 8.360 nan 0.000 0.407 329 E N 2.215 122.425 120.200 0.017 0.000 2.003 329 E HA 0.174 4.522 4.350 -0.002 0.000 0.279 329 E C -0.838 175.767 176.600 0.009 0.000 1.132 329 E CA -0.232 56.176 56.400 0.014 0.000 0.888 329 E CB 0.085 29.794 29.700 0.014 0.000 1.056 329 E HN 0.302 nan 8.360 nan 0.000 0.399 330 N N 4.175 122.878 118.700 0.006 0.000 2.442 330 N HA 0.242 4.980 4.740 -0.002 0.000 0.274 330 N C -1.871 173.639 175.510 0.000 0.000 1.002 330 N CA -2.042 51.007 53.050 -0.001 0.000 0.910 330 N CB 1.564 40.047 38.487 -0.006 0.000 1.244 330 N HN -0.004 nan 8.380 nan 0.000 0.492 331 P HA -0.012 nan 4.420 nan 0.000 0.223 331 P C 0.750 178.056 177.300 0.011 0.000 1.151 331 P CA 0.829 63.931 63.100 0.003 0.000 0.787 331 P CB 0.619 32.319 31.700 0.000 0.000 0.788 332 L N -0.786 120.437 121.223 -0.001 0.000 2.653 332 L HA 0.256 4.595 4.340 -0.002 0.000 0.231 332 L C 2.446 179.331 176.870 0.026 0.000 1.153 332 L CA -0.251 54.596 54.840 0.011 0.000 0.933 332 L CB -0.320 41.697 42.059 -0.070 0.000 1.175 332 L HN -0.127 nan 8.230 nan 0.000 0.473 333 R N 0.980 121.491 120.500 0.017 0.000 2.096 333 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 333 R C 0.932 177.251 176.300 0.031 0.000 1.127 333 R CA 1.638 57.746 56.100 0.014 0.000 0.968 333 R CB -0.047 30.259 30.300 0.010 0.000 0.861 333 R HN 0.232 nan 8.270 nan 0.000 0.440 334 D N -0.466 119.958 120.400 0.041 0.000 2.424 334 D HA -0.009 4.630 4.640 -0.002 0.000 0.220 334 D C -0.418 175.908 176.300 0.042 0.000 1.150 334 D CA -0.123 53.897 54.000 0.033 0.000 0.831 334 D CB -0.291 40.517 40.800 0.013 0.000 0.981 334 D HN 0.321 nan 8.370 nan 0.000 0.500 335 H N 2.073 121.130 119.070 -0.023 0.000 3.094 335 H HA -0.024 4.531 4.556 -0.002 0.000 0.320 335 H C -1.395 173.925 175.328 -0.014 0.000 1.000 335 H CA -0.568 55.465 56.048 -0.027 0.000 1.413 335 H CB 1.563 31.297 29.762 -0.046 0.000 1.405 335 H HN -0.138 nan 8.280 nan 0.000 0.586 336 P HA -0.112 nan 4.420 nan 0.000 0.215 336 P C -0.042 177.288 177.300 0.050 0.000 1.153 336 P CA 1.125 64.173 63.100 -0.087 0.000 0.853 336 P CB 0.399 31.996 31.700 -0.171 0.000 0.788 337 Q N -1.961 117.941 119.800 0.170 0.000 3.244 337 Q HA 0.210 4.548 4.340 -0.002 0.000 0.249 337 Q C -2.272 173.858 176.000 0.217 0.000 0.951 337 Q CA -0.994 54.920 55.803 0.185 0.000 0.740 337 Q CB 0.960 29.776 28.738 0.130 0.000 1.334 337 Q HN 0.305 nan 8.270 nan 0.000 0.448 338 P HA -0.045 nan 4.420 nan 0.000 0.218 338 P C 1.138 178.396 177.300 -0.069 0.000 1.152 338 P CA 0.481 63.582 63.100 0.001 0.000 0.826 338 P CB 0.034 31.743 31.700 0.014 0.000 0.790 339 F N 1.548 121.462 119.950 -0.059 0.000 2.102 339 F HA -0.178 4.348 4.527 -0.003 0.000 0.298 339 F C 1.893 177.675 175.800 -0.030 0.000 1.105 339 F CA 1.706 59.690 58.000 -0.027 0.000 1.239 339 F CB -0.650 38.310 39.000 -0.067 0.000 0.991 339 F HN -0.198 nan 8.300 nan 0.000 0.474 340 E N 0.348 120.522 120.200 -0.042 0.000 2.038 340 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 340 E C 2.116 178.591 176.600 -0.207 0.000 1.000 340 E CA 1.714 58.039 56.400 -0.125 0.000 0.803 340 E CB -0.466 29.255 29.700 0.035 0.000 0.750 340 E HN 0.442 nan 8.360 nan 0.000 0.448 341 E N -0.100 119.990 120.200 -0.183 0.000 2.106 341 E HA -0.082 4.266 4.350 -0.002 0.000 0.192 341 E C 2.067 178.436 176.600 -0.384 0.000 0.984 341 E CA 1.463 57.712 56.400 -0.251 0.000 0.806 341 E CB -0.734 28.764 29.700 -0.337 0.000 0.750 341 E HN 0.257 nan 8.360 nan 0.000 0.458 342 G N 0.755 109.223 108.800 -0.554 0.000 2.440 342 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.218 342 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.218 342 G C 1.597 176.147 174.900 -0.583 0.000 1.154 342 G CA 0.966 45.529 45.100 -0.895 0.000 0.767 342 G HN 0.317 nan 8.290 nan 0.000 0.552 343 L N -0.346 120.611 121.223 -0.443 0.000 2.079 343 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 343 L C 3.203 179.966 176.870 -0.178 0.000 1.081 343 L CA 1.129 55.784 54.840 -0.309 0.000 0.752 343 L CB -0.316 41.457 42.059 -0.476 0.000 0.896 343 L HN 0.176 nan 8.230 nan 0.000 0.433 344 R N -0.648 119.737 120.500 -0.192 0.000 2.075 344 R HA -0.073 4.266 4.340 -0.002 0.000 0.232 344 R C 2.451 178.684 176.300 -0.112 0.000 1.126 344 R CA 0.779 56.804 56.100 -0.125 0.000 0.963 344 R CB -0.212 30.020 30.300 -0.113 0.000 0.858 344 R HN 0.253 nan 8.270 nan 0.000 0.435 345 R N 0.757 121.159 120.500 -0.163 0.000 2.096 345 R HA -0.107 4.231 4.340 -0.002 0.000 0.235 345 R C 2.209 178.458 176.300 -0.085 0.000 1.127 345 R CA 0.891 56.906 56.100 -0.142 0.000 0.968 345 R CB -0.811 29.363 30.300 -0.210 0.000 0.861 345 R HN 0.164 nan 8.270 nan 0.000 0.440 346 L N 1.433 122.624 121.223 -0.053 0.000 2.046 346 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 346 L C 2.532 179.420 176.870 0.030 0.000 1.077 346 L CA 1.766 56.632 54.840 0.044 0.000 0.747 346 L CB -0.527 41.638 42.059 0.175 0.000 0.896 346 L HN 0.204 nan 8.230 nan 0.000 0.432 347 Q N -0.755 119.053 119.800 0.013 0.000 2.172 347 Q HA -0.190 4.148 4.340 -0.002 0.000 0.200 347 Q C 1.570 177.565 176.000 -0.009 0.000 0.964 347 Q CA 1.355 57.168 55.803 0.017 0.000 0.855 347 Q CB 0.100 28.845 28.738 0.011 0.000 0.918 347 Q HN 0.583 nan 8.270 nan 0.000 0.444 348 E N -1.111 119.071 120.200 -0.030 0.000 2.502 348 E HA 0.067 4.416 4.350 -0.002 0.000 0.194 348 E C 0.540 177.114 176.600 -0.044 0.000 1.062 348 E CA 0.363 56.741 56.400 -0.036 0.000 0.867 348 E CB 0.352 30.026 29.700 -0.044 0.000 0.888 348 E HN 0.556 nan 8.360 nan 0.000 0.510 349 G N 2.392 111.162 108.800 -0.051 0.000 2.147 349 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.244 349 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.244 349 G C -0.188 174.678 174.900 -0.057 0.000 1.005 349 G CA 0.284 45.344 45.100 -0.068 0.000 0.713 349 G HN 0.295 nan 8.290 nan 0.000 0.515 350 D N 0.071 120.438 120.400 -0.055 0.000 2.540 350 D HA 0.406 5.045 4.640 -0.002 0.000 0.251 350 D C 1.506 177.773 176.300 -0.054 0.000 1.159 350 D CA -0.597 53.370 54.000 -0.056 0.000 0.974 350 D CB 0.198 40.956 40.800 -0.070 0.000 0.996 350 D HN 0.191 nan 8.370 nan 0.000 0.512 351 L N 3.454 124.659 121.223 -0.030 0.000 2.072 351 L HA 0.100 4.439 4.340 -0.002 0.000 0.205 351 L C -0.837 176.030 176.870 -0.004 0.000 1.079 351 L CA 0.751 55.590 54.840 -0.001 0.000 0.752 351 L CB -0.445 41.625 42.059 0.018 0.000 0.906 351 L HN 0.245 nan 8.230 nan 0.000 0.436 352 P HA -0.141 nan 4.420 nan 0.000 0.215 352 P C 0.894 178.166 177.300 -0.047 0.000 1.153 352 P CA 1.403 64.493 63.100 -0.016 0.000 0.853 352 P CB -0.098 31.593 31.700 -0.016 0.000 0.788 353 N N -0.859 117.793 118.700 -0.079 0.000 2.300 353 N HA -0.034 4.704 4.740 -0.002 0.000 0.179 353 N C 1.720 177.095 175.510 -0.225 0.000 1.016 353 N CA 1.204 54.173 53.050 -0.134 0.000 0.876 353 N CB -0.702 37.702 38.487 -0.138 0.000 0.979 353 N HN 0.034 nan 8.380 nan 0.000 0.432 354 A N 1.187 123.872 122.820 -0.225 0.000 1.883 354 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 354 A C 2.516 179.879 177.584 -0.367 0.000 1.186 354 A CA 1.455 53.252 52.037 -0.400 0.000 0.624 354 A CB -0.944 17.966 19.000 -0.149 0.000 0.822 354 A HN 0.082 nan 8.150 nan 0.000 0.444 355 V N 0.101 119.993 119.914 -0.037 0.000 2.282 355 V HA -0.309 3.810 4.120 -0.002 0.000 0.249 355 V C 2.577 178.662 176.094 -0.016 0.000 1.057 355 V CA 2.207 64.554 62.300 0.078 0.000 1.032 355 V CB -0.757 31.111 31.823 0.075 0.000 0.645 355 V HN 0.588 nan 8.190 nan 0.000 0.447 356 L N -1.140 120.029 121.223 -0.091 0.000 2.141 356 L HA -0.147 4.191 4.340 -0.002 0.000 0.209 356 L C 2.298 179.075 176.870 -0.155 0.000 1.094 356 L CA 1.256 56.039 54.840 -0.095 0.000 0.763 356 L CB -0.388 41.618 42.059 -0.089 0.000 0.908 356 L HN 0.316 nan 8.230 nan 0.000 0.437 357 L N -1.679 119.363 121.223 -0.300 0.000 2.179 357 L HA -0.108 4.230 4.340 -0.002 0.000 0.208 357 L C 2.254 178.940 176.870 -0.308 0.000 1.096 357 L CA 1.056 55.667 54.840 -0.381 0.000 0.779 357 L CB -0.325 41.387 42.059 -0.579 0.000 0.922 357 L HN 0.118 nan 8.230 nan 0.000 0.443 358 F N -0.149 119.743 119.950 -0.096 0.000 2.259 358 F HA -0.110 4.416 4.527 -0.002 0.000 0.298 358 F C 2.474 178.168 175.800 -0.177 0.000 1.088 358 F CA 0.544 58.487 58.000 -0.095 0.000 1.358 358 F CB -0.127 38.861 39.000 -0.020 0.000 1.040 358 F HN 0.051 nan 8.300 nan 0.000 0.505 359 E N 0.670 120.875 120.200 0.008 0.000 2.047 359 E HA -0.184 4.164 4.350 -0.002 0.000 0.191 359 E C 2.473 179.013 176.600 -0.101 0.000 0.987 359 E CA 0.954 57.308 56.400 -0.077 0.000 0.799 359 E CB -0.279 29.404 29.700 -0.029 0.000 0.752 359 E HN 0.365 nan 8.360 nan 0.000 0.449 360 A N 1.634 124.410 122.820 -0.072 0.000 1.908 360 A HA -0.172 4.146 4.320 -0.002 0.000 0.218 360 A C 2.400 179.955 177.584 -0.048 0.000 1.181 360 A CA 1.872 53.879 52.037 -0.050 0.000 0.627 360 A CB -0.634 18.344 19.000 -0.038 0.000 0.818 360 A HN 0.300 nan 8.150 nan 0.000 0.445 361 A N -0.207 122.580 122.820 -0.056 0.000 1.933 361 A HA -0.002 4.316 4.320 -0.002 0.000 0.218 361 A C 2.206 179.719 177.584 -0.119 0.000 1.175 361 A CA 2.104 54.117 52.037 -0.039 0.000 0.628 361 A CB -1.049 17.940 19.000 -0.019 0.000 0.814 361 A HN 1.191 nan 8.150 nan 0.000 0.444 362 V N -3.317 116.422 119.914 -0.291 0.000 3.406 362 V HA -0.045 4.074 4.120 -0.002 0.000 0.263 362 V C 1.774 177.740 176.094 -0.214 0.000 1.172 362 V CA 1.570 63.583 62.300 -0.478 0.000 1.140 362 V CB -0.603 30.387 31.823 -1.389 0.000 0.784 362 V HN 0.558 nan 8.190 nan 0.000 0.467 363 Q N 0.834 120.559 119.800 -0.125 0.000 2.250 363 Q HA -0.050 4.289 4.340 -0.002 0.000 0.200 363 Q C 2.354 178.359 176.000 0.008 0.000 0.941 363 Q CA 1.511 57.296 55.803 -0.030 0.000 0.872 363 Q CB 0.024 28.748 28.738 -0.023 0.000 0.965 363 Q HN 0.913 nan 8.270 nan 0.000 0.480 364 Q N -0.097 119.707 119.800 0.008 0.000 2.354 364 Q HA 0.007 4.346 4.340 -0.002 0.000 0.203 364 Q C -0.074 175.952 176.000 0.044 0.000 0.933 364 Q CA 0.701 56.522 55.803 0.030 0.000 0.901 364 Q CB 0.356 29.115 28.738 0.035 0.000 1.007 364 Q HN -0.043 nan 8.270 nan 0.000 0.495 365 D N 0.391 120.822 120.400 0.051 0.000 2.330 365 D HA 0.242 4.880 4.640 -0.002 0.000 0.249 365 D C -2.295 174.068 176.300 0.104 0.000 1.306 365 D CA -2.304 51.742 54.000 0.076 0.000 0.956 365 D CB 1.626 42.475 40.800 0.082 0.000 1.261 365 D HN -0.233 nan 8.370 nan 0.000 0.544 366 P HA -0.119 nan 4.420 nan 0.000 0.223 366 P C 0.663 178.225 177.300 0.437 0.000 1.144 366 P CA 0.822 64.109 63.100 0.311 0.000 0.783 366 P CB 0.321 32.183 31.700 0.270 0.000 0.771 367 K N -1.903 118.647 120.400 0.250 0.000 2.437 367 K HA 0.021 4.340 4.320 -0.002 0.000 0.198 367 K C 0.189 176.911 176.600 0.204 0.000 1.024 367 K CA -0.095 56.316 56.287 0.207 0.000 1.148 367 K CB -1.190 31.368 32.500 0.097 0.000 0.860 367 K HN 0.403 nan 8.250 nan 0.000 0.515 368 H N 2.087 121.216 119.070 0.099 0.000 3.118 368 H HA 0.085 4.639 4.556 -0.002 0.000 0.266 368 H C 1.520 176.875 175.328 0.046 0.000 1.465 368 H CA -0.326 55.708 56.048 -0.023 0.000 1.460 368 H CB 0.391 30.073 29.762 -0.134 0.000 1.661 368 H HN -0.076 nan 8.280 nan 0.000 0.516 369 M N 3.223 122.990 119.600 0.278 0.000 2.108 369 M HA -0.192 4.286 4.480 -0.002 0.000 0.261 369 M C 1.020 177.427 176.300 0.177 0.000 1.066 369 M CA 1.968 57.412 55.300 0.240 0.000 1.107 369 M CB -0.103 32.565 32.600 0.112 0.000 1.356 369 M HN 0.661 nan 8.290 nan 0.000 0.406 370 E N 0.509 120.759 120.200 0.082 0.000 2.106 370 E HA -0.034 4.315 4.350 -0.002 0.000 0.192 370 E C 2.058 178.583 176.600 -0.125 0.000 0.984 370 E CA 1.555 57.927 56.400 -0.046 0.000 0.806 370 E CB -0.491 29.062 29.700 -0.244 0.000 0.750 370 E HN 0.640 nan 8.360 nan 0.000 0.458 371 A N 0.176 122.658 122.820 -0.564 0.000 1.902 371 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 371 A C 1.887 179.399 177.584 -0.120 0.000 1.181 371 A CA 1.283 53.119 52.037 -0.335 0.000 0.623 371 A CB -1.099 17.492 19.000 -0.681 0.000 0.818 371 A HN 0.406 nan 8.150 nan 0.000 0.443 372 W N -0.160 121.115 121.300 -0.042 0.000 2.338 372 W HA -0.195 4.464 4.660 -0.002 0.000 0.304 372 W C 2.659 179.161 176.519 -0.028 0.000 1.212 372 W CA 1.474 58.815 57.345 -0.007 0.000 1.264 372 W CB -0.171 29.291 29.460 0.002 0.000 1.142 372 W HN 0.507 nan 8.180 nan 0.000 0.512 373 Q N -0.541 119.379 119.800 0.200 0.000 2.030 373 Q HA -0.272 4.067 4.340 -0.002 0.000 0.204 373 Q C 1.927 177.880 176.000 -0.080 0.000 0.986 373 Q CA 1.953 57.790 55.803 0.058 0.000 0.843 373 Q CB -0.700 28.067 28.738 0.049 0.000 0.904 373 Q HN 0.373 nan 8.270 nan 0.000 0.420 374 Y N -0.067 120.089 120.300 -0.240 0.000 2.373 374 Y HA -0.168 4.380 4.550 -0.002 0.000 0.293 374 Y C 2.011 177.598 175.900 -0.522 0.000 1.129 374 Y CA 0.731 58.487 58.100 -0.574 0.000 1.226 374 Y CB -0.060 37.635 38.460 -1.275 0.000 1.000 374 Y HN 0.235 nan 8.280 nan 0.000 0.549 375 L N -0.086 121.046 121.223 -0.152 0.000 2.012 375 L HA -0.110 4.228 4.340 -0.002 0.000 0.210 375 L C 2.349 179.272 176.870 0.088 0.000 1.073 375 L CA 2.320 57.205 54.840 0.075 0.000 0.748 375 L CB -1.241 40.885 42.059 0.111 0.000 0.891 375 L HN 0.191 nan 8.230 nan 0.000 0.431 376 G N -1.797 107.047 108.800 0.075 0.000 2.414 376 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.215 376 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.215 376 G C 1.513 176.413 174.900 0.000 0.000 1.188 376 G CA 1.437 46.568 45.100 0.053 0.000 0.783 376 G HN 0.525 nan 8.290 nan 0.000 0.537 377 T N -1.260 113.253 114.554 -0.068 0.000 2.788 377 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 377 T C 2.288 176.973 174.700 -0.026 0.000 1.044 377 T CA 2.237 64.282 62.100 -0.091 0.000 1.139 377 T CB -0.762 67.978 68.868 -0.213 0.000 0.867 377 T HN 0.184 nan 8.240 nan 0.000 0.454 378 T N 1.656 116.218 114.554 0.014 0.000 2.812 378 T HA -0.022 4.327 4.350 -0.002 0.000 0.264 378 T C 2.160 176.924 174.700 0.107 0.000 1.042 378 T CA 0.885 63.047 62.100 0.104 0.000 1.140 378 T CB -0.264 68.747 68.868 0.239 0.000 0.870 378 T HN 0.309 nan 8.240 nan 0.000 0.445 379 Q N 0.774 120.633 119.800 0.098 0.000 2.226 379 Q HA 0.053 4.392 4.340 -0.002 0.000 0.204 379 Q C 2.632 178.679 176.000 0.077 0.000 0.975 379 Q CA 1.236 57.093 55.803 0.090 0.000 0.866 379 Q CB -0.473 28.320 28.738 0.091 0.000 0.915 379 Q HN 0.586 nan 8.270 nan 0.000 0.440 380 A N 1.140 124.002 122.820 0.070 0.000 1.898 380 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 380 A C 1.915 179.583 177.584 0.140 0.000 1.181 380 A CA 1.231 53.315 52.037 0.078 0.000 0.620 380 A CB -0.330 18.701 19.000 0.051 0.000 0.819 380 A HN 0.366 nan 8.150 nan 0.000 0.442 381 E N -0.405 119.893 120.200 0.164 0.000 2.204 381 E HA -0.182 4.166 4.350 -0.002 0.000 0.195 381 E C 1.160 177.920 176.600 0.265 0.000 0.990 381 E CA 1.080 57.653 56.400 0.288 0.000 0.821 381 E CB -0.163 29.601 29.700 0.106 0.000 0.750 381 E HN 0.588 nan 8.360 nan 0.000 0.477 382 N N 1.015 119.803 118.700 0.147 0.000 2.314 382 N HA -0.080 4.659 4.740 -0.002 0.000 0.200 382 N C -0.471 175.064 175.510 0.042 0.000 1.135 382 N CA 0.255 53.361 53.050 0.093 0.000 0.835 382 N CB 0.114 38.647 38.487 0.076 0.000 0.989 382 N HN -0.085 nan 8.380 nan 0.000 0.478 383 E N -0.040 120.188 120.200 0.047 0.000 2.389 383 E HA -0.227 4.122 4.350 -0.002 0.000 0.243 383 E C -1.125 175.454 176.600 -0.036 0.000 1.154 383 E CA 0.598 56.984 56.400 -0.022 0.000 0.723 383 E CB -1.570 28.049 29.700 -0.135 0.000 1.261 383 E HN 0.391 nan 8.360 nan 0.000 0.390 384 Q N 0.172 119.980 119.800 0.013 0.000 2.849 384 Q HA 0.158 4.497 4.340 -0.002 0.000 0.289 384 Q C 0.562 176.584 176.000 0.037 0.000 1.012 384 Q CA -0.118 55.698 55.803 0.020 0.000 0.899 384 Q CB 1.272 30.032 28.738 0.037 0.000 1.235 384 Q HN 0.283 nan 8.270 nan 0.000 0.457 385 E N 1.364 121.583 120.200 0.032 0.000 2.058 385 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 385 E C 1.460 178.092 176.600 0.054 0.000 0.997 385 E CA 1.381 57.808 56.400 0.045 0.000 0.801 385 E CB 0.149 29.880 29.700 0.052 0.000 0.746 385 E HN 0.494 nan 8.360 nan 0.000 0.450 386 L N -0.122 121.135 121.223 0.056 0.000 2.046 386 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 386 L C 2.489 179.400 176.870 0.068 0.000 1.077 386 L CA 0.941 55.820 54.840 0.065 0.000 0.747 386 L CB -0.481 41.613 42.059 0.058 0.000 0.896 386 L HN 0.232 nan 8.230 nan 0.000 0.432 387 L N -0.405 120.859 121.223 0.069 0.000 2.131 387 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 387 L C 2.876 179.803 176.870 0.095 0.000 1.092 387 L CA 0.993 55.886 54.840 0.088 0.000 0.759 387 L CB -0.701 41.411 42.059 0.088 0.000 0.903 387 L HN 0.237 nan 8.230 nan 0.000 0.435 388 A N 0.542 123.405 122.820 0.071 0.000 1.873 388 A HA -0.172 4.147 4.320 -0.002 0.000 0.215 388 A C 2.204 179.805 177.584 0.028 0.000 1.186 388 A CA 1.436 53.506 52.037 0.055 0.000 0.616 388 A CB -0.626 18.395 19.000 0.034 0.000 0.823 388 A HN 0.307 nan 8.150 nan 0.000 0.442 389 I N -0.604 119.974 120.570 0.015 0.000 2.163 389 I HA -0.262 3.907 4.170 -0.002 0.000 0.243 389 I C 2.854 178.976 176.117 0.008 0.000 1.085 389 I CA 1.617 62.908 61.300 -0.015 0.000 1.347 389 I CB -0.287 37.747 38.000 0.057 0.000 1.044 389 I HN 0.403 nan 8.210 nan 0.000 0.408 390 S N 0.290 116.015 115.700 0.043 0.000 2.359 390 S HA -0.214 4.255 4.470 -0.002 0.000 0.224 390 S C 2.164 176.761 174.600 -0.005 0.000 1.035 390 S CA 1.613 59.830 58.200 0.029 0.000 1.018 390 S CB -0.229 63.012 63.200 0.068 0.000 0.876 390 S HN 0.491 nan 8.310 nan 0.000 0.448 391 A N 1.113 124.001 122.820 0.113 0.000 1.897 391 A HA 0.147 4.465 4.320 -0.002 0.000 0.215 391 A C 2.198 179.848 177.584 0.111 0.000 1.181 391 A CA 1.136 53.331 52.037 0.263 0.000 0.620 391 A CB -0.730 18.525 19.000 0.426 0.000 0.821 391 A HN 0.557 nan 8.150 nan 0.000 0.443 392 L N -0.889 120.357 121.223 0.038 0.000 2.042 392 L HA -0.232 4.106 4.340 -0.002 0.000 0.210 392 L C 2.881 179.710 176.870 -0.069 0.000 1.076 392 L CA 1.602 56.429 54.840 -0.022 0.000 0.749 392 L CB -0.487 41.528 42.059 -0.075 0.000 0.893 392 L HN 0.364 nan 8.230 nan 0.000 0.432 393 R N -0.581 119.865 120.500 -0.090 0.000 2.083 393 R HA -0.125 4.213 4.340 -0.002 0.000 0.237 393 R C 2.466 178.643 176.300 -0.204 0.000 1.137 393 R CA 1.092 57.130 56.100 -0.104 0.000 0.951 393 R CB -0.275 29.987 30.300 -0.063 0.000 0.851 393 R HN 0.250 nan 8.270 nan 0.000 0.434 394 R N 0.385 120.652 120.500 -0.388 0.000 2.105 394 R HA -0.157 4.181 4.340 -0.002 0.000 0.239 394 R C 2.446 178.425 176.300 -0.535 0.000 1.135 394 R CA 1.206 56.882 56.100 -0.708 0.000 0.967 394 R CB -1.261 28.015 30.300 -1.707 0.000 0.861 394 R HN 0.377 nan 8.270 nan 0.000 0.442 395 C N 0.620 119.753 119.300 -0.279 0.000 2.446 395 C HA 0.004 4.462 4.460 -0.002 0.000 0.277 395 C C 2.607 177.561 174.990 -0.061 0.000 1.275 395 C CA 0.444 59.431 59.018 -0.051 0.000 1.727 395 C CB -1.001 26.779 27.740 0.067 0.000 2.010 395 C HN 0.412 nan 8.230 nan 0.000 0.486 396 L N 0.440 121.619 121.223 -0.074 0.000 2.313 396 L HA -0.001 4.338 4.340 -0.002 0.000 0.214 396 L C 2.608 179.441 176.870 -0.062 0.000 1.119 396 L CA 1.143 55.951 54.840 -0.054 0.000 0.809 396 L CB -0.678 41.365 42.059 -0.025 0.000 0.933 396 L HN 0.427 nan 8.230 nan 0.000 0.449 397 E N 0.284 120.428 120.200 -0.094 0.000 2.153 397 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 397 E C 2.207 178.764 176.600 -0.071 0.000 0.988 397 E CA 1.080 57.428 56.400 -0.087 0.000 0.811 397 E CB 0.039 29.661 29.700 -0.130 0.000 0.746 397 E HN 0.487 nan 8.360 nan 0.000 0.466 398 L N -0.328 120.851 121.223 -0.073 0.000 2.168 398 L HA 0.055 4.393 4.340 -0.002 0.000 0.203 398 L C 1.340 178.186 176.870 -0.041 0.000 1.078 398 L CA 0.659 55.476 54.840 -0.039 0.000 0.780 398 L CB 0.301 42.358 42.059 -0.003 0.000 0.939 398 L HN -0.155 nan 8.230 nan 0.000 0.451 399 K N -0.242 120.126 120.400 -0.053 0.000 2.752 399 K HA 0.224 4.543 4.320 -0.002 0.000 0.199 399 K C -2.153 174.372 176.600 -0.124 0.000 1.069 399 K CA -1.530 54.707 56.287 -0.082 0.000 1.033 399 K CB 1.608 34.070 32.500 -0.063 0.000 1.229 399 K HN -0.249 nan 8.250 nan 0.000 0.572 400 P HA -0.204 nan 4.420 nan 0.000 0.217 400 P C 0.187 177.256 177.300 -0.386 0.000 1.148 400 P CA 1.367 64.361 63.100 -0.177 0.000 0.834 400 P CB 0.144 31.760 31.700 -0.141 0.000 0.783 401 D N -2.860 117.174 120.400 -0.610 0.000 2.336 401 D HA -0.030 4.608 4.640 -0.002 0.000 0.228 401 D C 0.218 176.330 176.300 -0.312 0.000 1.120 401 D CA -0.294 53.211 54.000 -0.825 0.000 0.839 401 D CB -1.405 38.801 40.800 -0.990 0.000 0.932 401 D HN 0.012 nan 8.370 nan 0.000 0.509 402 N N 1.634 120.232 118.700 -0.169 0.000 2.400 402 N HA -0.039 4.699 4.740 -0.002 0.000 0.267 402 N C 0.683 176.201 175.510 0.012 0.000 1.208 402 N CA 0.236 53.249 53.050 -0.061 0.000 0.951 402 N CB 0.808 39.278 38.487 -0.029 0.000 1.227 402 N HN 0.225 nan 8.380 nan 0.000 0.488 403 Q N 1.598 121.409 119.800 0.019 0.000 2.079 403 Q HA -0.092 4.247 4.340 -0.002 0.000 0.200 403 Q C 1.328 177.517 176.000 0.315 0.000 0.974 403 Q CA 1.714 57.590 55.803 0.122 0.000 0.840 403 Q CB 0.139 28.859 28.738 -0.030 0.000 0.898 403 Q HN 0.612 nan 8.270 nan 0.000 0.430 404 T N 0.683 115.339 114.554 0.171 0.000 2.788 404 T HA -0.129 4.219 4.350 -0.002 0.000 0.268 404 T C 1.877 176.610 174.700 0.055 0.000 1.044 404 T CA 1.174 63.339 62.100 0.108 0.000 1.139 404 T CB -0.235 68.638 68.868 0.008 0.000 0.867 404 T HN 0.380 nan 8.240 nan 0.000 0.454 405 A N 0.999 123.843 122.820 0.041 0.000 1.929 405 A HA 0.107 4.425 4.320 -0.002 0.000 0.216 405 A C 2.274 179.881 177.584 0.037 0.000 1.176 405 A CA 0.930 52.974 52.037 0.011 0.000 0.628 405 A CB -0.718 18.284 19.000 0.003 0.000 0.816 405 A HN 0.445 nan 8.150 nan 0.000 0.444 406 L N -1.726 119.575 121.223 0.130 0.000 1.994 406 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 406 L C 2.751 179.711 176.870 0.151 0.000 1.071 406 L CA 1.856 56.811 54.840 0.191 0.000 0.745 406 L CB -0.432 41.841 42.059 0.355 0.000 0.892 406 L HN 0.457 nan 8.230 nan 0.000 0.431 407 M N -0.006 119.701 119.600 0.178 0.000 2.117 407 M HA -0.153 4.325 4.480 -0.002 0.000 0.262 407 M C 2.260 178.523 176.300 -0.061 0.000 1.065 407 M CA 2.084 57.359 55.300 -0.042 0.000 1.114 407 M CB -0.481 32.026 32.600 -0.155 0.000 1.361 407 M HN 0.199 nan 8.290 nan 0.000 0.408 408 A N -0.465 122.327 122.820 -0.045 0.000 1.933 408 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 408 A C 2.133 179.644 177.584 -0.123 0.000 1.175 408 A CA 1.795 53.786 52.037 -0.076 0.000 0.628 408 A CB -1.092 17.861 19.000 -0.078 0.000 0.814 408 A HN 0.563 nan 8.150 nan 0.000 0.444 409 L N -0.535 120.587 121.223 -0.167 0.000 2.109 409 L HA 0.062 4.401 4.340 -0.002 0.000 0.207 409 L C 2.666 179.272 176.870 -0.441 0.000 1.086 409 L CA 1.857 56.469 54.840 -0.379 0.000 0.760 409 L CB -0.646 41.169 42.059 -0.408 0.000 0.910 409 L HN 0.326 nan 8.230 nan 0.000 0.437 410 A N -1.014 121.704 122.820 -0.169 0.000 1.908 410 A HA -0.178 4.140 4.320 -0.002 0.000 0.218 410 A C 2.265 179.851 177.584 0.003 0.000 1.181 410 A CA 2.116 54.143 52.037 -0.017 0.000 0.627 410 A CB -1.127 17.875 19.000 0.003 0.000 0.818 410 A HN 0.294 nan 8.150 nan 0.000 0.445 411 V N -0.345 119.544 119.914 -0.041 0.000 2.295 411 V HA -0.221 3.897 4.120 -0.002 0.000 0.246 411 V C 2.802 178.907 176.094 0.017 0.000 1.049 411 V CA 2.354 64.651 62.300 -0.005 0.000 1.024 411 V CB -0.787 31.023 31.823 -0.022 0.000 0.648 411 V HN 0.566 nan 8.190 nan 0.000 0.447 412 S N -0.412 115.263 115.700 -0.042 0.000 2.382 412 S HA -0.128 4.340 4.470 -0.002 0.000 0.228 412 S C 1.797 176.475 174.600 0.129 0.000 1.027 412 S CA 1.433 59.627 58.200 -0.010 0.000 0.991 412 S CB -0.360 62.773 63.200 -0.112 0.000 0.823 412 S HN 0.488 nan 8.310 nan 0.000 0.469 413 F N 2.162 122.131 119.950 0.031 0.000 2.186 413 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 413 F C 2.739 178.557 175.800 0.030 0.000 1.090 413 F CA 0.656 58.673 58.000 0.030 0.000 1.307 413 F CB -1.696 37.322 39.000 0.029 0.000 1.019 413 F HN 0.145 nan 8.300 nan 0.000 0.489 414 T N 0.113 114.804 114.554 0.228 0.000 2.746 414 T HA -0.172 4.176 4.350 -0.002 0.000 0.267 414 T C 1.798 176.570 174.700 0.121 0.000 1.039 414 T CA 1.466 63.652 62.100 0.143 0.000 1.142 414 T CB -0.300 68.637 68.868 0.115 0.000 0.866 414 T HN 0.134 nan 8.240 nan 0.000 0.444 415 N N 1.207 119.978 118.700 0.118 0.000 2.223 415 N HA -0.063 4.676 4.740 -0.002 0.000 0.185 415 N C 1.549 177.119 175.510 0.101 0.000 1.016 415 N CA 0.784 53.894 53.050 0.101 0.000 0.863 415 N CB -0.149 38.393 38.487 0.092 0.000 0.983 415 N HN 0.414 nan 8.380 nan 0.000 0.429 416 E N 0.396 120.671 120.200 0.125 0.000 2.476 416 E HA 0.116 4.465 4.350 -0.002 0.000 0.191 416 E C -0.099 176.544 176.600 0.071 0.000 1.064 416 E CA -0.072 56.393 56.400 0.107 0.000 0.866 416 E CB 0.032 29.823 29.700 0.151 0.000 0.952 416 E HN 0.053 nan 8.360 nan 0.000 0.492 417 S N 0.045 115.786 115.700 0.070 0.000 3.521 417 S HA -0.197 4.272 4.470 -0.002 0.000 0.328 417 S C 0.380 174.985 174.600 0.008 0.000 1.165 417 S CA 0.333 58.556 58.200 0.039 0.000 0.941 417 S CB -1.778 61.438 63.200 0.026 0.000 0.951 417 S HN 0.310 nan 8.310 nan 0.000 0.539 418 L N 1.465 122.693 121.223 0.008 0.000 2.389 418 L HA 0.221 4.559 4.340 -0.002 0.000 0.265 418 L C 1.643 178.483 176.870 -0.050 0.000 1.167 418 L CA -0.313 54.476 54.840 -0.085 0.000 1.045 418 L CB 0.217 42.123 42.059 -0.255 0.000 1.351 418 L HN 0.313 nan 8.230 nan 0.000 0.419 419 Q N 1.123 120.904 119.800 -0.030 0.000 2.033 419 Q HA -0.121 4.218 4.340 -0.002 0.000 0.196 419 Q C 2.050 178.063 176.000 0.022 0.000 0.970 419 Q CA 0.996 56.802 55.803 0.005 0.000 0.828 419 Q CB 0.101 28.825 28.738 -0.024 0.000 0.895 419 Q HN 0.544 nan 8.270 nan 0.000 0.440 420 R N 1.038 121.532 120.500 -0.010 0.000 2.096 420 R HA -0.232 4.106 4.340 -0.002 0.000 0.240 420 R C 2.114 178.412 176.300 -0.003 0.000 1.139 420 R CA 1.917 58.018 56.100 0.001 0.000 0.952 420 R CB 0.013 30.299 30.300 -0.023 0.000 0.854 420 R HN 0.240 nan 8.270 nan 0.000 0.436 421 Q N -0.324 119.425 119.800 -0.085 0.000 2.135 421 Q HA -0.108 4.230 4.340 -0.002 0.000 0.204 421 Q C 1.979 178.069 176.000 0.151 0.000 0.981 421 Q CA 2.028 57.760 55.803 -0.119 0.000 0.856 421 Q CB -0.209 28.141 28.738 -0.647 0.000 0.902 421 Q HN 0.447 nan 8.270 nan 0.000 0.425 422 A N -0.438 122.492 122.820 0.183 0.000 1.898 422 A HA -0.171 4.147 4.320 -0.002 0.000 0.216 422 A C 2.249 179.925 177.584 0.155 0.000 1.181 422 A CA 1.252 53.446 52.037 0.261 0.000 0.620 422 A CB -0.938 18.183 19.000 0.202 0.000 0.819 422 A HN 0.515 nan 8.150 nan 0.000 0.442 423 C N -0.631 118.738 119.300 0.115 0.000 2.429 423 C HA -0.081 4.377 4.460 -0.002 0.000 0.277 423 C C 2.647 177.695 174.990 0.096 0.000 1.262 423 C CA 1.154 60.223 59.018 0.085 0.000 1.733 423 C CB -1.261 26.538 27.740 0.099 0.000 2.010 423 C HN 0.681 nan 8.230 nan 0.000 0.483 424 E N 0.177 120.440 120.200 0.104 0.000 2.058 424 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 424 E C 2.145 178.832 176.600 0.145 0.000 0.997 424 E CA 1.828 58.290 56.400 0.104 0.000 0.801 424 E CB -0.252 29.502 29.700 0.090 0.000 0.746 424 E HN 0.595 nan 8.360 nan 0.000 0.450 425 T N 1.247 115.916 114.554 0.191 0.000 2.821 425 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 425 T C 1.902 176.748 174.700 0.243 0.000 1.046 425 T CA 0.684 62.915 62.100 0.218 0.000 1.139 425 T CB -0.117 68.890 68.868 0.231 0.000 0.871 425 T HN 0.069 nan 8.240 nan 0.000 0.454 426 L N 0.731 122.080 121.223 0.210 0.000 2.141 426 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 426 L C 3.282 180.429 176.870 0.462 0.000 1.094 426 L CA 1.352 56.369 54.840 0.294 0.000 0.763 426 L CB -0.522 41.554 42.059 0.027 0.000 0.908 426 L HN 0.215 nan 8.230 nan 0.000 0.437 427 R N -0.459 120.206 120.500 0.276 0.000 2.115 427 R HA -0.145 4.193 4.340 -0.002 0.000 0.226 427 R C 1.735 178.087 176.300 0.087 0.000 1.100 427 R CA 1.734 57.938 56.100 0.174 0.000 0.980 427 R CB -1.212 29.137 30.300 0.081 0.000 0.875 427 R HN 0.314 nan 8.270 nan 0.000 0.445 428 D N -0.952 119.514 120.400 0.110 0.000 2.144 428 D HA -0.134 4.504 4.640 -0.002 0.000 0.200 428 D C 1.635 178.029 176.300 0.155 0.000 0.978 428 D CA 1.084 55.101 54.000 0.029 0.000 0.833 428 D CB -0.461 40.441 40.800 0.170 0.000 0.961 428 D HN 0.673 nan 8.370 nan 0.000 0.470 429 W N 1.023 122.406 121.300 0.138 0.000 2.335 429 W HA -0.201 4.457 4.660 -0.002 0.000 0.311 429 W C 2.065 178.636 176.519 0.087 0.000 1.213 429 W CA 1.035 58.478 57.345 0.164 0.000 1.274 429 W CB -0.462 29.120 29.460 0.203 0.000 1.148 429 W HN -0.046 nan 8.180 nan 0.000 0.498 430 L N 1.585 122.958 121.223 0.249 0.000 2.056 430 L HA -0.141 4.197 4.340 -0.002 0.000 0.207 430 L C 2.764 179.549 176.870 -0.142 0.000 1.078 430 L CA 2.567 57.385 54.840 -0.036 0.000 0.749 430 L CB -1.050 40.873 42.059 -0.228 0.000 0.901 430 L HN 0.199 nan 8.230 nan 0.000 0.433 431 R N -2.772 117.627 120.500 -0.169 0.000 2.235 431 R HA -0.134 4.204 4.340 -0.002 0.000 0.213 431 R C 1.214 177.364 176.300 -0.249 0.000 1.059 431 R CA 1.283 57.235 56.100 -0.247 0.000 0.997 431 R CB -0.574 29.522 30.300 -0.340 0.000 0.884 431 R HN 0.258 nan 8.270 nan 0.000 0.462 432 Y N 0.955 121.163 120.300 -0.154 0.000 2.457 432 Y HA 0.271 4.819 4.550 -0.003 0.000 0.263 432 Y C 0.062 175.789 175.900 -0.289 0.000 1.164 432 Y CA -0.399 57.592 58.100 -0.183 0.000 1.274 432 Y CB 0.623 38.995 38.460 -0.147 0.000 1.097 432 Y HN -0.076 nan 8.280 nan 0.000 0.523 433 T N 2.924 117.322 114.554 -0.260 0.000 2.738 433 T HA 0.138 4.487 4.350 -0.002 0.000 0.298 433 T C -1.683 172.868 174.700 -0.248 0.000 0.962 433 T CA -1.363 60.515 62.100 -0.370 0.000 0.972 433 T CB 1.411 69.895 68.868 -0.639 0.000 0.928 433 T HN -0.050 nan 8.240 nan 0.000 0.474 434 P HA -0.217 nan 4.420 nan 0.000 0.218 434 P C 1.396 178.581 177.300 -0.192 0.000 1.152 434 P CA 1.025 64.033 63.100 -0.153 0.000 0.857 434 P CB 0.161 31.780 31.700 -0.136 0.000 0.787 435 A N -2.250 120.346 122.820 -0.373 0.000 1.968 435 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 435 A C 1.224 178.561 177.584 -0.412 0.000 1.169 435 A CA 1.229 52.964 52.037 -0.504 0.000 0.638 435 A CB -1.260 17.223 19.000 -0.862 0.000 0.812 435 A HN 0.205 nan 8.150 nan 0.000 0.446 436 Y N -1.462 118.798 120.300 -0.066 0.000 2.531 436 Y HA 0.512 5.061 4.550 -0.002 0.000 0.249 436 Y C 2.149 177.903 175.900 -0.244 0.000 1.168 436 Y CA -0.591 57.402 58.100 -0.178 0.000 1.226 436 Y CB -0.610 37.716 38.460 -0.224 0.000 1.177 436 Y HN 0.249 nan 8.280 nan 0.000 0.527 437 A N 0.530 123.326 122.820 -0.040 0.000 1.969 437 A HA -0.195 4.123 4.320 -0.002 0.000 0.218 437 A C 2.025 179.572 177.584 -0.061 0.000 1.169 437 A CA 1.871 53.870 52.037 -0.063 0.000 0.635 437 A CB -0.949 18.031 19.000 -0.034 0.000 0.810 437 A HN 0.667 nan 8.150 nan 0.000 0.445 438 H N -0.593 118.452 119.070 -0.041 0.000 2.546 438 H HA 0.102 4.657 4.556 -0.002 0.000 0.277 438 H C 1.612 176.926 175.328 -0.025 0.000 1.004 438 H CA 1.095 57.123 56.048 -0.033 0.000 1.231 438 H CB -0.523 29.222 29.762 -0.029 0.000 1.382 438 H HN 0.450 nan 8.280 nan 0.000 0.580 439 L N 0.903 121.788 121.223 -0.563 0.000 2.179 439 L HA 0.007 4.345 4.340 -0.002 0.000 0.208 439 L C 1.147 177.903 176.870 -0.191 0.000 1.096 439 L CA 0.105 54.707 54.840 -0.398 0.000 0.779 439 L CB 0.029 41.853 42.059 -0.392 0.000 0.922 439 L HN 0.032 nan 8.230 nan 0.000 0.443 466 S N 0.431 116.178 115.700 0.078 0.000 2.414 466 S HA -0.007 4.461 4.470 -0.002 0.000 0.227 466 S C 2.075 176.707 174.600 0.054 0.000 1.022 466 S CA 1.178 59.413 58.200 0.059 0.000 0.958 466 S CB -0.150 63.070 63.200 0.033 0.000 0.797 466 S HN 0.291 nan 8.310 nan 0.000 0.493 467 L N 0.734 121.995 121.223 0.064 0.000 2.046 467 L HA 0.147 4.485 4.340 -0.002 0.000 0.208 467 L C 2.081 178.988 176.870 0.061 0.000 1.077 467 L CA 1.843 56.715 54.840 0.053 0.000 0.747 467 L CB -1.076 41.017 42.059 0.056 0.000 0.896 467 L HN 0.396 nan 8.230 nan 0.000 0.432 468 F N -0.200 119.737 119.950 -0.021 0.000 2.102 468 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 468 F C 1.954 177.730 175.800 -0.040 0.000 1.105 468 F CA 1.940 59.917 58.000 -0.037 0.000 1.239 468 F CB -0.314 38.662 39.000 -0.039 0.000 0.991 468 F HN 0.062 nan 8.300 nan 0.000 0.474 469 L N 0.105 121.283 121.223 -0.074 0.000 2.141 469 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 469 L C 2.514 179.284 176.870 -0.167 0.000 1.094 469 L CA 1.569 56.320 54.840 -0.149 0.000 0.763 469 L CB -0.919 41.163 42.059 0.038 0.000 0.908 469 L HN 0.260 nan 8.230 nan 0.000 0.437 470 E N 0.491 120.632 120.200 -0.098 0.000 2.038 470 E HA -0.217 4.131 4.350 -0.002 0.000 0.195 470 E C 2.168 178.706 176.600 -0.103 0.000 1.000 470 E CA 1.877 58.231 56.400 -0.076 0.000 0.803 470 E CB 0.104 29.781 29.700 -0.037 0.000 0.750 470 E HN 0.285 nan 8.360 nan 0.000 0.448 471 V N 1.361 121.191 119.914 -0.140 0.000 2.548 471 V HA -0.189 3.929 4.120 -0.002 0.000 0.249 471 V C 2.494 178.498 176.094 -0.149 0.000 1.055 471 V CA 1.856 64.103 62.300 -0.089 0.000 1.065 471 V CB -0.504 31.273 31.823 -0.076 0.000 0.681 471 V HN 0.262 nan 8.190 nan 0.000 0.462 472 K N -0.006 120.133 120.400 -0.436 0.000 2.097 472 K HA -0.199 4.120 4.320 -0.002 0.000 0.206 472 K C 2.117 178.582 176.600 -0.224 0.000 1.049 472 K CA 1.371 57.361 56.287 -0.495 0.000 0.933 472 K CB 0.002 32.050 32.500 -0.754 0.000 0.717 472 K HN 0.350 nan 8.250 nan 0.000 0.442 473 E N 1.016 121.121 120.200 -0.159 0.000 2.106 473 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 473 E C 2.112 178.674 176.600 -0.064 0.000 0.984 473 E CA 0.764 57.112 56.400 -0.086 0.000 0.806 473 E CB -0.177 29.483 29.700 -0.068 0.000 0.750 473 E HN 0.360 nan 8.360 nan 0.000 0.458 474 L N -0.378 120.812 121.223 -0.054 0.000 2.042 474 L HA -0.170 4.168 4.340 -0.002 0.000 0.210 474 L C 2.403 179.185 176.870 -0.146 0.000 1.076 474 L CA 1.126 55.913 54.840 -0.089 0.000 0.749 474 L CB -0.435 41.577 42.059 -0.078 0.000 0.893 474 L HN 0.051 nan 8.230 nan 0.000 0.432 475 F N -0.258 119.567 119.950 -0.208 0.000 2.206 475 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 475 F C 2.290 177.960 175.800 -0.217 0.000 1.090 475 F CA 1.088 58.944 58.000 -0.239 0.000 1.323 475 F CB -0.388 38.441 39.000 -0.284 0.000 1.028 475 F HN -0.091 nan 8.300 nan 0.000 0.492 476 L N -0.619 120.597 121.223 -0.012 0.000 2.046 476 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 476 L C 2.700 179.545 176.870 -0.042 0.000 1.077 476 L CA 1.220 56.046 54.840 -0.024 0.000 0.747 476 L CB -0.999 41.053 42.059 -0.011 0.000 0.896 476 L HN 0.128 nan 8.230 nan 0.000 0.432 477 A N -0.120 122.663 122.820 -0.063 0.000 1.972 477 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 477 A C 2.497 180.032 177.584 -0.081 0.000 1.169 477 A CA 1.715 53.715 52.037 -0.061 0.000 0.635 477 A CB -0.623 18.335 19.000 -0.070 0.000 0.810 477 A HN 0.425 nan 8.150 nan 0.000 0.446 478 A N -0.638 122.068 122.820 -0.190 0.000 1.930 478 A HA 0.047 4.365 4.320 -0.002 0.000 0.217 478 A C 2.186 179.656 177.584 -0.191 0.000 1.175 478 A CA 1.623 53.459 52.037 -0.334 0.000 0.627 478 A CB -0.792 17.709 19.000 -0.830 0.000 0.815 478 A HN 0.371 nan 8.150 nan 0.000 0.443 479 V N 0.134 119.970 119.914 -0.130 0.000 2.407 479 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 479 V C 2.479 178.580 176.094 0.012 0.000 1.055 479 V CA 2.040 64.317 62.300 -0.037 0.000 1.049 479 V CB -0.790 31.020 31.823 -0.021 0.000 0.662 479 V HN 0.507 nan 8.190 nan 0.000 0.455 480 R N -0.632 119.874 120.500 0.009 0.000 2.280 480 R HA 0.043 4.381 4.340 -0.002 0.000 0.207 480 R C 2.164 178.495 176.300 0.051 0.000 1.043 480 R CA 0.580 56.696 56.100 0.027 0.000 1.006 480 R CB -0.256 30.055 30.300 0.018 0.000 0.885 480 R HN 0.451 nan 8.270 nan 0.000 0.467 481 L N 0.337 121.608 121.223 0.081 0.000 1.976 481 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 481 L C 0.538 177.465 176.870 0.094 0.000 1.071 481 L CA 1.318 56.229 54.840 0.119 0.000 0.746 481 L CB -0.082 42.108 42.059 0.218 0.000 0.890 481 L HN 0.078 nan 8.230 nan 0.000 0.432 482 D N -1.234 119.227 120.400 0.101 0.000 2.438 482 D HA 0.164 4.803 4.640 -0.002 0.000 0.257 482 D C -1.749 174.589 176.300 0.062 0.000 1.148 482 D CA -1.982 52.061 54.000 0.072 0.000 0.902 482 D CB 1.166 42.010 40.800 0.074 0.000 1.062 482 D HN -0.069 nan 8.370 nan 0.000 0.518 483 P HA -0.070 nan 4.420 nan 0.000 0.223 483 P C 1.110 178.429 177.300 0.032 0.000 1.151 483 P CA 0.840 63.961 63.100 0.036 0.000 0.787 483 P CB 0.043 31.760 31.700 0.028 0.000 0.788 484 T N -3.783 110.790 114.554 0.032 0.000 3.088 484 T HA 0.058 4.407 4.350 -0.002 0.000 0.259 484 T C 0.909 175.628 174.700 0.032 0.000 1.122 484 T CA 0.139 62.255 62.100 0.028 0.000 1.095 484 T CB -0.567 68.315 68.868 0.023 0.000 0.930 484 T HN 0.201 nan 8.240 nan 0.000 0.508 485 S N 0.766 116.491 115.700 0.041 0.000 2.473 485 S HA 0.657 5.125 4.470 -0.002 0.000 0.307 485 S C -0.535 174.099 174.600 0.056 0.000 1.094 485 S CA -1.080 57.148 58.200 0.047 0.000 1.070 485 S CB 0.822 64.052 63.200 0.051 0.000 1.019 485 S HN 0.338 nan 8.310 nan 0.000 0.480 486 I N 3.208 123.808 120.570 0.050 0.000 2.371 486 I HA 0.232 4.401 4.170 -0.002 0.000 0.290 486 I C 0.037 176.198 176.117 0.074 0.000 1.028 486 I CA -0.298 61.033 61.300 0.052 0.000 1.345 486 I CB 0.743 38.763 38.000 0.034 0.000 1.407 486 I HN 0.660 nan 8.210 nan 0.000 0.501 487 D N 9.700 130.159 120.400 0.098 0.000 2.396 487 D HA 0.189 4.827 4.640 -0.002 0.000 0.225 487 D C -1.526 174.839 176.300 0.109 0.000 1.121 487 D CA -2.422 51.662 54.000 0.140 0.000 0.853 487 D CB 1.505 42.447 40.800 0.236 0.000 1.043 487 D HN 0.230 nan 8.370 nan 0.000 0.500 488 P HA -0.095 nan 4.420 nan 0.000 0.222 488 P C 0.480 177.817 177.300 0.061 0.000 1.147 488 P CA 0.677 63.814 63.100 0.062 0.000 0.790 488 P CB 0.693 32.423 31.700 0.050 0.000 0.780 489 D N -0.476 119.992 120.400 0.112 0.000 2.183 489 D HA -0.054 4.585 4.640 -0.002 0.000 0.205 489 D C 2.147 178.383 176.300 -0.107 0.000 0.962 489 D CA 0.683 54.722 54.000 0.064 0.000 0.849 489 D CB -0.585 40.421 40.800 0.343 0.000 0.978 489 D HN -0.013 nan 8.370 nan 0.000 0.488 490 V N 1.560 121.511 119.914 0.063 0.000 2.343 490 V HA -0.211 3.907 4.120 -0.002 0.000 0.247 490 V C 2.481 178.569 176.094 -0.009 0.000 1.051 490 V CA 1.358 63.669 62.300 0.018 0.000 1.036 490 V CB -0.355 31.452 31.823 -0.026 0.000 0.654 490 V HN 0.165 nan 8.190 nan 0.000 0.451 491 Q N -1.035 118.748 119.800 -0.028 0.000 2.124 491 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 491 Q C 2.450 178.349 176.000 -0.168 0.000 0.977 491 Q CA 1.942 57.694 55.803 -0.085 0.000 0.850 491 Q CB -1.189 27.519 28.738 -0.050 0.000 0.901 491 Q HN 0.730 nan 8.270 nan 0.000 0.429 492 C N 0.526 119.784 119.300 -0.070 0.000 2.413 492 C HA -0.088 4.371 4.460 -0.002 0.000 0.277 492 C C 2.840 177.747 174.990 -0.138 0.000 1.228 492 C CA 1.407 60.450 59.018 0.042 0.000 1.731 492 C CB -1.250 26.509 27.740 0.031 0.000 2.042 492 C HN 0.663 nan 8.230 nan 0.000 0.468 493 G N 0.166 108.787 108.800 -0.298 0.000 2.469 493 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.220 493 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.220 493 G C 1.483 175.935 174.900 -0.747 0.000 1.136 493 G CA 1.195 45.982 45.100 -0.521 0.000 0.759 493 G HN 0.538 nan 8.290 nan 0.000 0.562 494 L N 1.408 122.315 121.223 -0.525 0.000 2.109 494 L HA 0.254 4.593 4.340 -0.002 0.000 0.207 494 L C 2.792 179.322 176.870 -0.566 0.000 1.086 494 L CA 1.938 56.419 54.840 -0.598 0.000 0.760 494 L CB -0.977 40.881 42.059 -0.336 0.000 0.910 494 L HN 0.163 nan 8.230 nan 0.000 0.437 495 G N -1.303 107.189 108.800 -0.514 0.000 2.408 495 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.217 495 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.217 495 G C 1.529 176.303 174.900 -0.210 0.000 1.150 495 G CA 0.972 45.680 45.100 -0.653 0.000 0.776 495 G HN 0.305 nan 8.290 nan 0.000 0.542 496 V N 0.848 120.704 119.914 -0.096 0.000 2.358 496 V HA -0.116 4.002 4.120 -0.002 0.000 0.246 496 V C 2.900 178.968 176.094 -0.044 0.000 1.047 496 V CA 1.387 63.701 62.300 0.023 0.000 1.035 496 V CB -0.421 31.378 31.823 -0.040 0.000 0.658 496 V HN 0.334 nan 8.190 nan 0.000 0.452 497 L N -1.237 119.839 121.223 -0.245 0.000 2.046 497 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 497 L C 2.375 179.269 176.870 0.040 0.000 1.077 497 L CA 1.876 56.608 54.840 -0.181 0.000 0.747 497 L CB -0.563 41.138 42.059 -0.597 0.000 0.896 497 L HN 0.248 nan 8.230 nan 0.000 0.432 498 F N -0.431 119.526 119.950 0.012 0.000 2.234 498 F HA -0.175 4.350 4.527 -0.003 0.000 0.299 498 F C 2.477 178.277 175.800 -0.000 0.000 1.087 498 F CA 0.564 58.571 58.000 0.012 0.000 1.340 498 F CB -0.287 38.673 39.000 -0.066 0.000 1.031 498 F HN 0.176 nan 8.300 nan 0.000 0.500 499 N N 0.719 119.570 118.700 0.252 0.000 2.166 499 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 499 N C 1.916 177.527 175.510 0.169 0.000 1.019 499 N CA 1.109 54.343 53.050 0.307 0.000 0.856 499 N CB -0.326 38.361 38.487 0.333 0.000 0.993 499 N HN 0.313 nan 8.380 nan 0.000 0.426 500 L N 0.859 122.142 121.223 0.100 0.000 2.083 500 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 500 L C 2.229 178.965 176.870 -0.223 0.000 1.083 500 L CA 1.128 55.956 54.840 -0.020 0.000 0.752 500 L CB -0.306 41.772 42.059 0.032 0.000 0.899 500 L HN 0.194 nan 8.230 nan 0.000 0.433 501 S N -1.225 114.337 115.700 -0.230 0.000 2.558 501 S HA 0.194 4.663 4.470 -0.002 0.000 0.217 501 S C 1.504 175.951 174.600 -0.255 0.000 0.975 501 S CA 0.282 58.284 58.200 -0.330 0.000 0.912 501 S CB 0.482 63.596 63.200 -0.144 0.000 0.776 501 S HN 0.509 nan 8.310 nan 0.000 0.526 502 G N 1.400 109.990 108.800 -0.351 0.000 2.143 502 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.249 502 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.249 502 G C -0.182 174.195 174.900 -0.872 0.000 0.981 502 G CA 0.112 44.746 45.100 -0.776 0.000 0.665 502 G HN 0.617 nan 8.290 nan 0.000 0.528 503 E N 0.183 120.107 120.200 -0.460 0.000 2.122 503 E HA 0.360 4.708 4.350 -0.002 0.000 0.288 503 E C 0.834 177.296 176.600 -0.231 0.000 1.260 503 E CA -0.593 55.626 56.400 -0.303 0.000 1.344 503 E CB -0.134 29.460 29.700 -0.177 0.000 1.337 503 E HN 0.697 nan 8.360 nan 0.000 0.484 504 Y N 0.302 120.591 120.300 -0.017 0.000 2.293 504 Y HA -0.194 4.354 4.550 -0.003 0.000 0.291 504 Y C 1.879 177.755 175.900 -0.040 0.000 1.137 504 Y CA 0.197 58.299 58.100 0.004 0.000 1.202 504 Y CB 0.162 38.634 38.460 0.020 0.000 0.990 504 Y HN 0.263 nan 8.280 nan 0.000 0.537 505 D N 0.527 120.950 120.400 0.040 0.000 2.123 505 D HA -0.145 4.494 4.640 -0.002 0.000 0.196 505 D C 1.812 178.044 176.300 -0.114 0.000 0.992 505 D CA 1.368 55.349 54.000 -0.031 0.000 0.833 505 D CB -0.143 40.619 40.800 -0.063 0.000 0.954 505 D HN 0.301 nan 8.370 nan 0.000 0.455 506 K N 0.301 120.542 120.400 -0.265 0.000 2.155 506 K HA 0.067 4.386 4.320 -0.002 0.000 0.203 506 K C 2.036 178.498 176.600 -0.230 0.000 1.052 506 K CA 0.846 56.859 56.287 -0.457 0.000 0.948 506 K CB 0.041 31.824 32.500 -1.195 0.000 0.728 506 K HN 0.005 nan 8.250 nan 0.000 0.448 507 A N 0.741 123.520 122.820 -0.068 0.000 1.898 507 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 507 A C 2.282 179.813 177.584 -0.089 0.000 1.181 507 A CA 1.325 53.354 52.037 -0.014 0.000 0.620 507 A CB -0.689 18.409 19.000 0.165 0.000 0.819 507 A HN 0.057 nan 8.150 nan 0.000 0.442 508 V N 0.864 120.801 119.914 0.038 0.000 2.282 508 V HA -0.302 3.817 4.120 -0.002 0.000 0.249 508 V C 2.211 178.303 176.094 -0.003 0.000 1.057 508 V CA 2.445 64.783 62.300 0.064 0.000 1.032 508 V CB -0.866 30.986 31.823 0.049 0.000 0.645 508 V HN 0.516 nan 8.190 nan 0.000 0.447 509 D N -0.661 119.708 120.400 -0.050 0.000 2.123 509 D HA -0.170 4.468 4.640 -0.002 0.000 0.196 509 D C 2.163 178.416 176.300 -0.078 0.000 0.992 509 D CA 1.771 55.736 54.000 -0.059 0.000 0.833 509 D CB -0.487 40.270 40.800 -0.072 0.000 0.954 509 D HN 0.478 nan 8.370 nan 0.000 0.455 510 C N -0.126 119.085 119.300 -0.150 0.000 2.446 510 C HA -0.081 4.377 4.460 -0.002 0.000 0.277 510 C C 2.656 177.508 174.990 -0.230 0.000 1.275 510 C CA 0.175 59.054 59.018 -0.231 0.000 1.727 510 C CB -1.318 26.192 27.740 -0.384 0.000 2.010 510 C HN 0.288 nan 8.230 nan 0.000 0.486 511 F N 0.666 120.587 119.950 -0.049 0.000 2.259 511 F HA -0.114 4.411 4.527 -0.003 0.000 0.298 511 F C 2.603 178.299 175.800 -0.175 0.000 1.088 511 F CA 1.254 59.187 58.000 -0.112 0.000 1.358 511 F CB -0.819 38.114 39.000 -0.112 0.000 1.040 511 F HN 0.115 nan 8.300 nan 0.000 0.505 512 T N -0.004 114.557 114.554 0.010 0.000 2.788 512 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 512 T C 2.225 176.887 174.700 -0.064 0.000 1.044 512 T CA 1.171 63.228 62.100 -0.072 0.000 1.139 512 T CB -0.436 68.406 68.868 -0.043 0.000 0.867 512 T HN 0.319 nan 8.240 nan 0.000 0.454 513 A N 1.454 124.250 122.820 -0.040 0.000 1.873 513 A HA 0.251 4.570 4.320 -0.002 0.000 0.215 513 A C 2.660 180.231 177.584 -0.022 0.000 1.186 513 A CA 1.629 53.649 52.037 -0.027 0.000 0.616 513 A CB -1.099 17.887 19.000 -0.024 0.000 0.823 513 A HN 0.488 nan 8.150 nan 0.000 0.442 514 A N -0.353 122.457 122.820 -0.016 0.000 1.933 514 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 514 A C 2.130 179.687 177.584 -0.046 0.000 1.175 514 A CA 1.477 53.511 52.037 -0.005 0.000 0.628 514 A CB -0.583 18.442 19.000 0.042 0.000 0.814 514 A HN 0.465 nan 8.150 nan 0.000 0.444 515 L N 0.497 121.651 121.223 -0.114 0.000 2.201 515 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 515 L C 2.773 179.591 176.870 -0.087 0.000 1.105 515 L CA 1.316 56.038 54.840 -0.198 0.000 0.775 515 L CB -0.276 41.500 42.059 -0.471 0.000 0.913 515 L HN 0.610 nan 8.230 nan 0.000 0.440 516 S N -1.568 114.103 115.700 -0.048 0.000 2.555 516 S HA -0.046 4.422 4.470 -0.002 0.000 0.230 516 S C 1.506 176.114 174.600 0.014 0.000 0.978 516 S CA 0.689 58.887 58.200 -0.004 0.000 0.934 516 S CB -0.074 63.126 63.200 0.001 0.000 0.766 516 S HN 0.204 nan 8.310 nan 0.000 0.533 517 V N 0.567 120.486 119.914 0.009 0.000 2.908 517 V HA 0.290 4.409 4.120 -0.002 0.000 0.240 517 V C 1.035 177.146 176.094 0.029 0.000 1.117 517 V CA 0.287 62.601 62.300 0.024 0.000 1.133 517 V CB -0.226 31.614 31.823 0.029 0.000 0.857 517 V HN 0.340 nan 8.190 nan 0.000 0.478 518 R N 1.408 121.917 120.500 0.015 0.000 2.860 518 R HA 0.284 4.623 4.340 -0.002 0.000 0.282 518 R C -2.074 174.253 176.300 0.045 0.000 1.408 518 R CA -1.716 54.400 56.100 0.027 0.000 1.636 518 R CB 0.325 30.630 30.300 0.007 0.000 1.187 518 R HN 0.339 nan 8.270 nan 0.000 0.611 519 P HA -0.128 nan 4.420 nan 0.000 0.219 519 P C 0.183 177.700 177.300 0.362 0.000 1.146 519 P CA 1.124 64.341 63.100 0.194 0.000 0.808 519 P CB 0.350 32.158 31.700 0.181 0.000 0.779 520 N N -0.419 118.434 118.700 0.254 0.000 2.270 520 N HA -0.003 4.736 4.740 -0.002 0.000 0.198 520 N C 0.179 175.859 175.510 0.284 0.000 1.117 520 N CA 0.132 53.353 53.050 0.285 0.000 0.845 520 N CB -0.207 38.394 38.487 0.189 0.000 0.980 520 N HN 0.130 nan 8.380 nan 0.000 0.486 521 D N 1.064 121.581 120.400 0.194 0.000 2.359 521 D HA -0.053 4.586 4.640 -0.002 0.000 0.250 521 D C 1.094 177.493 176.300 0.165 0.000 1.264 521 D CA -0.471 53.550 54.000 0.036 0.000 0.911 521 D CB 0.287 41.045 40.800 -0.070 0.000 1.056 521 D HN 0.290 nan 8.370 nan 0.000 0.499 522 Y N 2.652 123.099 120.300 0.244 0.000 2.352 522 Y HA -0.062 4.486 4.550 -0.003 0.000 0.292 522 Y C 1.785 177.879 175.900 0.324 0.000 1.136 522 Y CA 0.427 58.725 58.100 0.330 0.000 1.227 522 Y CB -0.602 37.977 38.460 0.199 0.000 0.991 522 Y HN 0.280 nan 8.280 nan 0.000 0.545 523 L N 0.160 121.297 121.223 -0.142 0.000 2.093 523 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 523 L C 2.495 179.357 176.870 -0.015 0.000 1.085 523 L CA 1.096 55.926 54.840 -0.018 0.000 0.755 523 L CB -0.637 41.295 42.059 -0.212 0.000 0.904 523 L HN 0.315 nan 8.230 nan 0.000 0.435 524 L N -1.498 119.664 121.223 -0.101 0.000 2.046 524 L HA -0.217 4.121 4.340 -0.002 0.000 0.208 524 L C 2.501 179.228 176.870 -0.239 0.000 1.077 524 L CA 1.706 56.409 54.840 -0.228 0.000 0.747 524 L CB -0.515 41.394 42.059 -0.249 0.000 0.896 524 L HN 0.326 nan 8.230 nan 0.000 0.432 525 W N 0.292 121.589 121.300 -0.004 0.000 2.358 525 W HA -0.232 4.426 4.660 -0.003 0.000 0.303 525 W C 2.563 179.077 176.519 -0.008 0.000 1.208 525 W CA 1.485 58.838 57.345 0.013 0.000 1.274 525 W CB -0.516 28.995 29.460 0.084 0.000 1.138 525 W HN 0.242 nan 8.180 nan 0.000 0.515 526 N N 0.607 119.488 118.700 0.302 0.000 2.069 526 N HA -0.200 4.539 4.740 -0.002 0.000 0.191 526 N C 1.564 177.093 175.510 0.031 0.000 1.031 526 N CA 1.929 55.105 53.050 0.210 0.000 0.852 526 N CB -0.196 38.398 38.487 0.178 0.000 1.018 526 N HN 0.016 nan 8.380 nan 0.000 0.423 527 K N -0.386 119.900 120.400 -0.190 0.000 2.057 527 K HA -0.128 4.190 4.320 -0.002 0.000 0.207 527 K C 1.874 178.185 176.600 -0.481 0.000 1.049 527 K CA 1.081 57.051 56.287 -0.528 0.000 0.931 527 K CB -0.328 31.453 32.500 -1.199 0.000 0.714 527 K HN 0.170 nan 8.250 nan 0.000 0.440 528 L N 0.906 121.907 121.223 -0.369 0.000 2.012 528 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 528 L C 2.109 178.927 176.870 -0.088 0.000 1.073 528 L CA 2.114 56.901 54.840 -0.088 0.000 0.748 528 L CB -1.030 40.975 42.059 -0.089 0.000 0.891 528 L HN 0.209 nan 8.230 nan 0.000 0.431 529 G N -1.188 107.502 108.800 -0.185 0.000 2.421 529 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.216 529 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.216 529 G C 1.609 176.346 174.900 -0.272 0.000 1.171 529 G CA 0.849 45.642 45.100 -0.512 0.000 0.775 529 G HN 0.646 nan 8.290 nan 0.000 0.543 530 A N 0.161 122.983 122.820 0.004 0.000 1.940 530 A HA -0.019 4.300 4.320 -0.002 0.000 0.219 530 A C 2.508 180.072 177.584 -0.032 0.000 1.176 530 A CA 2.461 54.544 52.037 0.077 0.000 0.631 530 A CB -0.810 18.234 19.000 0.074 0.000 0.814 530 A HN 0.314 nan 8.150 nan 0.000 0.446 531 T N 0.069 114.616 114.554 -0.012 0.000 2.904 531 T HA 0.025 4.374 4.350 -0.002 0.000 0.267 531 T C 1.774 176.432 174.700 -0.071 0.000 1.059 531 T CA 1.191 63.300 62.100 0.015 0.000 1.137 531 T CB -0.254 68.766 68.868 0.252 0.000 0.879 531 T HN 0.356 nan 8.240 nan 0.000 0.467 532 L N 0.751 121.936 121.223 -0.065 0.000 2.044 532 L HA 0.011 4.349 4.340 -0.002 0.000 0.205 532 L C 3.040 179.849 176.870 -0.102 0.000 1.075 532 L CA 1.123 55.919 54.840 -0.074 0.000 0.747 532 L CB -0.604 41.398 42.059 -0.095 0.000 0.903 532 L HN 0.221 nan 8.230 nan 0.000 0.435 533 A N 0.093 122.849 122.820 -0.106 0.000 1.933 533 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 533 A C 2.012 179.508 177.584 -0.146 0.000 1.175 533 A CA 1.861 53.854 52.037 -0.073 0.000 0.628 533 A CB -0.585 18.428 19.000 0.022 0.000 0.814 533 A HN 0.434 nan 8.150 nan 0.000 0.444 534 N N 0.149 118.674 118.700 -0.292 0.000 2.223 534 N HA -0.098 4.641 4.740 -0.002 0.000 0.185 534 N C 1.581 176.776 175.510 -0.525 0.000 1.016 534 N CA 1.354 54.053 53.050 -0.586 0.000 0.863 534 N CB -0.542 37.199 38.487 -1.244 0.000 0.983 534 N HN 0.483 nan 8.380 nan 0.000 0.429 535 G N 0.000 108.621 108.800 -0.299 0.000 3.088 535 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.212 535 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.212 535 G C 0.192 175.090 174.900 -0.003 0.000 1.173 535 G CA -0.247 44.850 45.100 -0.005 0.000 0.779 535 G HN 0.166 nan 8.290 nan 0.000 0.540 536 N N -0.149 118.525 118.700 -0.044 0.000 2.725 536 N HA -0.155 4.583 4.740 -0.002 0.000 0.249 536 N C 0.088 175.589 175.510 -0.015 0.000 1.103 536 N CA 0.836 53.874 53.050 -0.021 0.000 0.707 536 N CB -1.170 37.317 38.487 0.000 0.000 1.043 536 N HN 0.584 nan 8.380 nan 0.000 0.553 537 Q N -0.414 119.371 119.800 -0.025 0.000 2.963 537 Q HA 0.317 4.655 4.340 -0.002 0.000 0.262 537 Q C 0.851 176.831 176.000 -0.034 0.000 1.318 537 Q CA -0.271 55.518 55.803 -0.023 0.000 1.089 537 Q CB 0.461 29.187 28.738 -0.019 0.000 1.424 537 Q HN 0.165 nan 8.270 nan 0.000 0.560 538 S N 1.217 116.903 115.700 -0.023 0.000 2.355 538 S HA -0.145 4.323 4.470 -0.002 0.000 0.222 538 S C 1.552 176.139 174.600 -0.022 0.000 1.031 538 S CA 0.926 59.116 58.200 -0.017 0.000 0.993 538 S CB 0.141 63.337 63.200 -0.007 0.000 0.859 538 S HN 0.531 nan 8.310 nan 0.000 0.453 539 E N 1.272 121.459 120.200 -0.021 0.000 2.110 539 E HA -0.141 4.207 4.350 -0.002 0.000 0.193 539 E C 1.991 178.570 176.600 -0.034 0.000 0.988 539 E CA 1.056 57.443 56.400 -0.021 0.000 0.804 539 E CB -0.331 29.360 29.700 -0.015 0.000 0.745 539 E HN 0.516 nan 8.360 nan 0.000 0.458 540 E N 0.949 121.126 120.200 -0.039 0.000 2.106 540 E HA -0.065 4.283 4.350 -0.002 0.000 0.192 540 E C 1.923 178.461 176.600 -0.103 0.000 0.984 540 E CA 1.106 57.479 56.400 -0.044 0.000 0.806 540 E CB -0.291 29.393 29.700 -0.026 0.000 0.750 540 E HN 0.264 nan 8.360 nan 0.000 0.458 541 A N 0.537 123.264 122.820 -0.156 0.000 1.877 541 A HA -0.149 4.169 4.320 -0.002 0.000 0.216 541 A C 2.459 179.745 177.584 -0.497 0.000 1.186 541 A CA 1.355 53.171 52.037 -0.368 0.000 0.620 541 A CB -0.792 18.058 19.000 -0.251 0.000 0.822 541 A HN 0.146 nan 8.150 nan 0.000 0.443 542 V N 0.059 119.891 119.914 -0.137 0.000 2.287 542 V HA -0.304 3.814 4.120 -0.002 0.000 0.248 542 V C 3.074 179.142 176.094 -0.043 0.000 1.053 542 V CA 2.068 64.378 62.300 0.016 0.000 1.027 542 V CB -1.339 30.504 31.823 0.033 0.000 0.646 542 V HN 0.629 nan 8.190 nan 0.000 0.447 543 A N -0.060 122.715 122.820 -0.074 0.000 1.908 543 A HA -0.184 4.134 4.320 -0.002 0.000 0.218 543 A C 2.421 179.943 177.584 -0.104 0.000 1.181 543 A CA 2.384 54.377 52.037 -0.073 0.000 0.627 543 A CB -0.816 18.158 19.000 -0.044 0.000 0.818 543 A HN 0.606 nan 8.150 nan 0.000 0.445 544 A N -1.369 121.393 122.820 -0.097 0.000 1.898 544 A HA -0.058 4.260 4.320 -0.002 0.000 0.216 544 A C 2.102 179.681 177.584 -0.009 0.000 1.181 544 A CA 1.388 53.445 52.037 0.033 0.000 0.620 544 A CB -0.850 18.193 19.000 0.071 0.000 0.819 544 A HN 0.660 nan 8.150 nan 0.000 0.442 545 Y N -0.287 120.006 120.300 -0.010 0.000 2.181 545 Y HA -0.224 4.325 4.550 -0.003 0.000 0.288 545 Y C 2.805 178.635 175.900 -0.118 0.000 1.146 545 Y CA 1.250 59.304 58.100 -0.076 0.000 1.164 545 Y CB -0.209 38.170 38.460 -0.135 0.000 0.982 545 Y HN 0.195 nan 8.280 nan 0.000 0.515 546 R N 0.004 120.516 120.500 0.020 0.000 2.105 546 R HA -0.202 4.136 4.340 -0.002 0.000 0.239 546 R C 2.270 178.490 176.300 -0.134 0.000 1.135 546 R CA 1.512 57.575 56.100 -0.061 0.000 0.967 546 R CB -0.354 29.904 30.300 -0.069 0.000 0.861 546 R HN 0.214 nan 8.270 nan 0.000 0.442 547 R N 1.001 121.346 120.500 -0.258 0.000 2.062 547 R HA -0.056 4.283 4.340 -0.002 0.000 0.231 547 R C 2.160 178.282 176.300 -0.296 0.000 1.136 547 R CA 1.735 57.550 56.100 -0.474 0.000 0.948 547 R CB -0.671 28.942 30.300 -1.145 0.000 0.845 547 R HN 0.216 nan 8.270 nan 0.000 0.430 548 A N 0.409 123.180 122.820 -0.083 0.000 1.917 548 A HA -0.164 4.154 4.320 -0.002 0.000 0.219 548 A C 2.165 179.843 177.584 0.157 0.000 1.182 548 A CA 1.748 53.914 52.037 0.216 0.000 0.633 548 A CB -0.696 18.527 19.000 0.371 0.000 0.819 548 A HN 0.382 nan 8.150 nan 0.000 0.448 549 L N -1.237 120.012 121.223 0.045 0.000 2.492 549 L HA -0.053 4.286 4.340 -0.002 0.000 0.223 549 L C 2.342 179.194 176.870 -0.031 0.000 1.132 549 L CA 0.640 55.484 54.840 0.007 0.000 0.850 549 L CB -0.293 41.744 42.059 -0.036 0.000 0.966 549 L HN 0.482 nan 8.230 nan 0.000 0.454 550 E N 0.226 120.392 120.200 -0.057 0.000 2.076 550 E HA -0.123 4.226 4.350 -0.002 0.000 0.190 550 E C 2.290 178.855 176.600 -0.059 0.000 0.979 550 E CA 0.778 57.138 56.400 -0.067 0.000 0.807 550 E CB 0.049 29.691 29.700 -0.097 0.000 0.761 550 E HN 0.409 nan 8.360 nan 0.000 0.454 551 L N 0.282 121.476 121.223 -0.050 0.000 2.017 551 L HA -0.141 4.197 4.340 -0.002 0.000 0.208 551 L C 1.018 177.791 176.870 -0.161 0.000 1.073 551 L CA 0.942 55.758 54.840 -0.039 0.000 0.745 551 L CB 0.020 42.133 42.059 0.091 0.000 0.894 551 L HN 0.049 nan 8.230 nan 0.000 0.432 552 Q N -1.428 118.259 119.800 -0.187 0.000 3.021 552 Q HA 0.221 4.560 4.340 -0.002 0.000 0.234 552 Q C -1.953 174.005 176.000 -0.070 0.000 0.930 552 Q CA -1.453 54.191 55.803 -0.266 0.000 0.714 552 Q CB 1.681 30.023 28.738 -0.659 0.000 1.325 552 Q HN -0.023 nan 8.270 nan 0.000 0.473 553 P HA -0.117 nan 4.420 nan 0.000 0.216 553 P C 1.095 178.395 177.300 0.000 0.000 1.150 553 P CA 1.165 64.251 63.100 -0.023 0.000 0.837 553 P CB 0.348 32.029 31.700 -0.031 0.000 0.786 554 G N -2.159 106.636 108.800 -0.007 0.000 3.124 554 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.212 554 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.212 554 G C -0.145 174.808 174.900 0.087 0.000 1.181 554 G CA -0.104 45.006 45.100 0.018 0.000 0.803 554 G HN 0.173 nan 8.290 nan 0.000 0.529 555 Y N 2.740 123.002 120.300 -0.064 0.000 2.573 555 Y HA 0.192 4.741 4.550 -0.002 0.000 0.346 555 Y C 1.302 177.198 175.900 -0.007 0.000 1.198 555 Y CA -2.099 55.986 58.100 -0.025 0.000 1.627 555 Y CB -0.157 38.287 38.460 -0.025 0.000 1.457 555 Y HN 0.016 nan 8.280 nan 0.000 0.483 556 I N 3.502 124.188 120.570 0.194 0.000 2.127 556 I HA -0.322 3.847 4.170 -0.002 0.000 0.241 556 I C 2.372 178.485 176.117 -0.007 0.000 1.075 556 I CA 1.218 62.552 61.300 0.057 0.000 1.334 556 I CB -0.788 37.237 38.000 0.043 0.000 1.040 556 I HN 0.440 nan 8.210 nan 0.000 0.405 557 R N 1.124 121.631 120.500 0.012 0.000 2.112 557 R HA -0.204 4.134 4.340 -0.002 0.000 0.242 557 R C 2.544 178.685 176.300 -0.265 0.000 1.137 557 R CA 2.434 58.502 56.100 -0.054 0.000 0.944 557 R CB -0.848 29.478 30.300 0.043 0.000 0.857 557 R HN 0.196 nan 8.270 nan 0.000 0.435 558 S N -0.621 114.678 115.700 -0.669 0.000 2.383 558 S HA -0.051 4.418 4.470 -0.002 0.000 0.227 558 S C 1.920 176.210 174.600 -0.518 0.000 1.026 558 S CA 1.207 59.005 58.200 -0.670 0.000 0.981 558 S CB -0.253 62.446 63.200 -0.834 0.000 0.818 558 S HN 0.425 nan 8.310 nan 0.000 0.472 559 R N -0.921 119.382 120.500 -0.328 0.000 2.090 559 R HA -0.090 4.249 4.340 -0.002 0.000 0.228 559 R C 2.154 178.329 176.300 -0.208 0.000 1.110 559 R CA 1.313 57.245 56.100 -0.280 0.000 0.973 559 R CB -0.426 29.792 30.300 -0.137 0.000 0.869 559 R HN 0.512 nan 8.270 nan 0.000 0.440 560 Y N 1.860 122.039 120.300 -0.202 0.000 2.089 560 Y HA -0.239 4.309 4.550 -0.003 0.000 0.282 560 Y C 1.831 177.660 175.900 -0.119 0.000 1.139 560 Y CA 1.848 59.925 58.100 -0.039 0.000 1.123 560 Y CB -0.584 37.846 38.460 -0.050 0.000 0.980 560 Y HN 0.103 nan 8.280 nan 0.000 0.493 561 N N 0.538 118.965 118.700 -0.455 0.000 2.091 561 N HA -0.224 4.514 4.740 -0.002 0.000 0.193 561 N C 1.903 176.899 175.510 -0.857 0.000 1.021 561 N CA 1.697 54.321 53.050 -0.710 0.000 0.862 561 N CB -0.882 37.063 38.487 -0.903 0.000 1.018 561 N HN 0.467 nan 8.380 nan 0.000 0.429 562 L N 0.805 121.446 121.223 -0.969 0.000 2.046 562 L HA 0.009 4.348 4.340 -0.002 0.000 0.208 562 L C 2.088 178.714 176.870 -0.407 0.000 1.077 562 L CA 1.951 56.397 54.840 -0.656 0.000 0.747 562 L CB -1.148 40.513 42.059 -0.663 0.000 0.896 562 L HN 0.163 nan 8.230 nan 0.000 0.432 563 G N -0.078 108.458 108.800 -0.441 0.000 2.469 563 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.219 563 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.219 563 G C 1.625 176.378 174.900 -0.245 0.000 1.150 563 G CA 1.376 46.158 45.100 -0.531 0.000 0.763 563 G HN 0.505 nan 8.290 nan 0.000 0.561 564 I N 0.748 121.233 120.570 -0.143 0.000 2.252 564 I HA -0.136 4.032 4.170 -0.002 0.000 0.245 564 I C 2.960 179.053 176.117 -0.041 0.000 1.102 564 I CA 1.011 62.271 61.300 -0.066 0.000 1.385 564 I CB -0.166 37.707 38.000 -0.212 0.000 1.064 564 I HN 0.077 nan 8.210 nan 0.000 0.414 565 S N -0.174 115.497 115.700 -0.048 0.000 2.399 565 S HA -0.175 4.293 4.470 -0.002 0.000 0.231 565 S C 2.178 176.775 174.600 -0.005 0.000 1.022 565 S CA 1.186 59.395 58.200 0.016 0.000 0.983 565 S CB -0.380 62.892 63.200 0.119 0.000 0.803 565 S HN 0.493 nan 8.310 nan 0.000 0.480 566 C N 1.559 120.838 119.300 -0.034 0.000 2.429 566 C HA -0.031 4.427 4.460 -0.002 0.000 0.277 566 C C 2.453 177.424 174.990 -0.032 0.000 1.262 566 C CA 0.190 59.182 59.018 -0.044 0.000 1.733 566 C CB -1.329 26.375 27.740 -0.061 0.000 2.010 566 C HN 0.540 nan 8.230 nan 0.000 0.483 567 I N 1.704 122.295 120.570 0.035 0.000 2.127 567 I HA -0.212 3.957 4.170 -0.002 0.000 0.241 567 I C 2.153 178.326 176.117 0.095 0.000 1.075 567 I CA 1.819 63.210 61.300 0.153 0.000 1.334 567 I CB -1.384 36.720 38.000 0.173 0.000 1.040 567 I HN 0.417 nan 8.210 nan 0.000 0.405 568 N N 1.225 119.953 118.700 0.047 0.000 2.094 568 N HA -0.178 4.560 4.740 -0.002 0.000 0.191 568 N C 1.864 177.375 175.510 0.002 0.000 1.023 568 N CA 1.298 54.365 53.050 0.028 0.000 0.857 568 N CB -0.550 37.945 38.487 0.014 0.000 1.013 568 N HN 0.363 nan 8.380 nan 0.000 0.426 569 L N -0.792 120.414 121.223 -0.028 0.000 2.478 569 L HA 0.112 4.451 4.340 -0.002 0.000 0.223 569 L C 1.456 178.258 176.870 -0.115 0.000 1.140 569 L CA 0.560 55.368 54.840 -0.054 0.000 0.842 569 L CB -0.201 41.829 42.059 -0.048 0.000 0.953 569 L HN 0.312 nan 8.230 nan 0.000 0.452 570 G N -0.454 108.224 108.800 -0.205 0.000 2.175 570 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.244 570 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.244 570 G C 0.531 175.004 174.900 -0.713 0.000 0.982 570 G CA -0.028 44.774 45.100 -0.496 0.000 0.641 570 G HN 0.432 nan 8.290 nan 0.000 0.527 571 A N 0.557 123.156 122.820 -0.368 0.000 3.026 571 A HA 0.607 4.925 4.320 -0.002 0.000 0.272 571 A C 1.012 178.491 177.584 -0.176 0.000 1.782 571 A CA 0.918 52.816 52.037 -0.232 0.000 1.451 571 A CB -0.762 18.163 19.000 -0.125 0.000 1.081 571 A HN 0.708 nan 8.150 nan 0.000 0.611 572 H N 0.063 119.127 119.070 -0.010 0.000 2.395 572 H HA -0.084 4.471 4.556 -0.002 0.000 0.299 572 H C 2.318 177.629 175.328 -0.028 0.000 1.070 572 H CA 1.594 57.642 56.048 -0.000 0.000 1.356 572 H CB 0.202 29.991 29.762 0.044 0.000 1.401 572 H HN 0.656 nan 8.280 nan 0.000 0.524 573 R N 1.406 121.959 120.500 0.088 0.000 2.073 573 R HA -0.152 4.186 4.340 -0.002 0.000 0.234 573 R C 1.812 178.043 176.300 -0.115 0.000 1.134 573 R CA 1.750 57.868 56.100 0.030 0.000 0.952 573 R CB 0.042 30.390 30.300 0.080 0.000 0.850 573 R HN 0.435 nan 8.270 nan 0.000 0.433 574 E N 0.056 120.168 120.200 -0.147 0.000 2.058 574 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 574 E C 2.033 178.383 176.600 -0.415 0.000 0.997 574 E CA 1.264 57.492 56.400 -0.287 0.000 0.801 574 E CB -0.214 29.364 29.700 -0.203 0.000 0.746 574 E HN 0.500 nan 8.360 nan 0.000 0.450 575 A N 1.207 123.847 122.820 -0.299 0.000 1.873 575 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 575 A C 2.579 179.696 177.584 -0.777 0.000 1.193 575 A CA 1.623 53.343 52.037 -0.529 0.000 0.629 575 A CB -0.997 17.829 19.000 -0.290 0.000 0.826 575 A HN 0.136 nan 8.150 nan 0.000 0.447 576 V N 0.178 119.880 119.914 -0.353 0.000 2.282 576 V HA -0.345 3.774 4.120 -0.002 0.000 0.249 576 V C 2.488 178.369 176.094 -0.355 0.000 1.057 576 V CA 2.579 64.724 62.300 -0.258 0.000 1.032 576 V CB -0.904 30.680 31.823 -0.398 0.000 0.645 576 V HN 0.678 nan 8.190 nan 0.000 0.447 577 E N -1.273 118.686 120.200 -0.401 0.000 2.077 577 E HA -0.217 4.131 4.350 -0.002 0.000 0.193 577 E C 2.237 178.664 176.600 -0.289 0.000 0.989 577 E CA 1.294 57.494 56.400 -0.335 0.000 0.800 577 E CB -0.225 29.278 29.700 -0.328 0.000 0.746 577 E HN 0.675 nan 8.360 nan 0.000 0.452 578 H N -0.321 118.559 119.070 -0.317 0.000 2.387 578 H HA -0.118 4.436 4.556 -0.003 0.000 0.299 578 H C 2.008 177.222 175.328 -0.191 0.000 1.090 578 H CA 1.048 56.916 56.048 -0.300 0.000 1.332 578 H CB -0.267 29.242 29.762 -0.421 0.000 1.386 578 H HN 0.170 nan 8.280 nan 0.000 0.516 579 F N 0.639 120.580 119.950 -0.014 0.000 2.113 579 F HA -0.107 4.419 4.527 -0.002 0.000 0.297 579 F C 2.718 178.405 175.800 -0.189 0.000 1.103 579 F CA 0.501 58.448 58.000 -0.088 0.000 1.248 579 F CB -1.183 37.757 39.000 -0.101 0.000 0.999 579 F HN 0.027 nan 8.300 nan 0.000 0.475 580 L N -0.282 120.927 121.223 -0.023 0.000 2.083 580 L HA -0.212 4.126 4.340 -0.002 0.000 0.209 580 L C 2.308 179.135 176.870 -0.072 0.000 1.083 580 L CA 1.486 56.266 54.840 -0.099 0.000 0.752 580 L CB -0.683 41.316 42.059 -0.101 0.000 0.899 580 L HN 0.204 nan 8.230 nan 0.000 0.433 581 E N 0.105 120.279 120.200 -0.043 0.000 2.047 581 E HA -0.185 4.163 4.350 -0.002 0.000 0.191 581 E C 2.347 178.934 176.600 -0.021 0.000 0.987 581 E CA 1.056 57.443 56.400 -0.021 0.000 0.799 581 E CB -0.194 29.508 29.700 0.002 0.000 0.752 581 E HN 0.477 nan 8.360 nan 0.000 0.449 582 A N 1.452 124.265 122.820 -0.012 0.000 1.873 582 A HA -0.220 4.098 4.320 -0.002 0.000 0.218 582 A C 2.239 179.779 177.584 -0.072 0.000 1.193 582 A CA 1.410 53.434 52.037 -0.022 0.000 0.629 582 A CB -0.868 18.144 19.000 0.020 0.000 0.826 582 A HN 0.145 nan 8.150 nan 0.000 0.447 583 L N -0.767 120.371 121.223 -0.141 0.000 2.046 583 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 583 L C 2.533 179.345 176.870 -0.096 0.000 1.077 583 L CA 1.647 56.360 54.840 -0.212 0.000 0.747 583 L CB -0.558 41.221 42.059 -0.466 0.000 0.896 583 L HN 0.504 nan 8.230 nan 0.000 0.432 584 N N 0.034 118.696 118.700 -0.064 0.000 2.188 584 N HA -0.173 4.566 4.740 -0.002 0.000 0.184 584 N C 1.915 177.421 175.510 -0.007 0.000 1.018 584 N CA 1.399 54.440 53.050 -0.015 0.000 0.858 584 N CB -0.049 38.434 38.487 -0.006 0.000 0.989 584 N HN 0.172 nan 8.380 nan 0.000 0.426 585 M N -0.071 119.520 119.600 -0.015 0.000 2.159 585 M HA -0.183 4.296 4.480 -0.002 0.000 0.263 585 M C 2.039 178.336 176.300 -0.005 0.000 1.063 585 M CA 1.486 56.781 55.300 -0.008 0.000 1.110 585 M CB -0.189 32.407 32.600 -0.007 0.000 1.374 585 M HN 0.272 nan 8.290 nan 0.000 0.411 586 Q N -0.623 119.170 119.800 -0.012 0.000 2.079 586 Q HA -0.163 4.176 4.340 -0.002 0.000 0.200 586 Q C 2.121 178.130 176.000 0.014 0.000 0.974 586 Q CA 1.216 57.018 55.803 -0.002 0.000 0.840 586 Q CB -0.165 28.563 28.738 -0.016 0.000 0.898 586 Q HN 0.430 nan 8.270 nan 0.000 0.430 587 R N 1.177 121.690 120.500 0.021 0.000 2.096 587 R HA -0.074 4.264 4.340 -0.002 0.000 0.235 587 R C 0.026 176.345 176.300 0.031 0.000 1.127 587 R CA 0.908 57.034 56.100 0.043 0.000 0.968 587 R CB 0.199 30.537 30.300 0.063 0.000 0.861 587 R HN 0.035 nan 8.270 nan 0.000 0.440 588 K N 0.486 120.897 120.400 0.019 0.000 2.218 588 K HA 0.216 4.534 4.320 -0.002 0.000 0.276 588 K C -0.113 176.490 176.600 0.005 0.000 1.022 588 K CA -0.158 56.136 56.287 0.012 0.000 0.946 588 K CB 1.637 34.141 32.500 0.008 0.000 1.000 588 K HN 0.074 nan 8.250 nan 0.000 0.468 589 S N -0.602 115.098 115.700 0.000 0.000 4.161 589 S HA -0.120 4.348 4.470 -0.002 0.000 0.640 589 S C -1.020 173.579 174.600 -0.001 0.000 1.153 589 S CA -0.408 57.793 58.200 0.003 0.000 1.332 589 S CB -0.284 62.923 63.200 0.012 0.000 0.326 589 S HN 0.895 nan 8.310 nan 0.000 1.781 594 G N -0.636 108.173 108.800 0.016 0.000 2.535 594 G HA2 0.524 4.483 3.960 -0.002 0.000 0.303 594 G HA3 0.524 4.483 3.960 -0.002 0.000 0.303 594 G C 0.267 175.179 174.900 0.020 0.000 1.237 594 G CA 0.291 45.403 45.100 0.021 0.000 0.986 594 G HN 0.957 nan 8.290 nan 0.000 0.494 595 E N -1.852 118.363 120.200 0.026 0.000 2.971 595 E HA -0.220 4.128 4.350 -0.002 0.000 0.278 595 E C 1.565 178.188 176.600 0.038 0.000 1.009 595 E CA 0.456 56.878 56.400 0.037 0.000 0.862 595 E CB -1.307 28.418 29.700 0.041 0.000 1.436 595 E HN 0.666 nan 8.360 nan 0.000 0.434 596 G N 0.072 108.890 108.800 0.030 0.000 2.471 596 G HA2 0.165 4.124 3.960 -0.002 0.000 0.219 596 G HA3 0.165 4.124 3.960 -0.002 0.000 0.219 596 G C 1.077 175.999 174.900 0.036 0.000 1.125 596 G CA 0.794 45.911 45.100 0.028 0.000 0.775 596 G HN 0.812 nan 8.290 nan 0.000 0.548 597 G N -0.368 108.458 108.800 0.043 0.000 2.509 597 G HA2 0.263 4.222 3.960 -0.002 0.000 0.256 597 G HA3 0.263 4.222 3.960 -0.002 0.000 0.256 597 G C 0.581 175.513 174.900 0.054 0.000 1.152 597 G CA 1.752 46.889 45.100 0.061 0.000 0.951 597 G HN 2.068 nan 8.290 nan 0.000 0.559 598 A N -2.157 120.703 122.820 0.067 0.000 2.620 598 A HA 0.101 4.420 4.320 -0.002 0.000 0.289 598 A C 0.380 178.004 177.584 0.067 0.000 1.424 598 A CA 1.986 54.061 52.037 0.063 0.000 0.727 598 A CB -1.943 17.084 19.000 0.046 0.000 1.116 598 A HN 1.734 nan 8.150 nan 0.000 0.404 599 M N 1.022 120.691 119.600 0.114 0.000 2.314 599 M HA 0.360 4.838 4.480 -0.002 0.000 0.342 599 M C 0.851 177.212 176.300 0.102 0.000 1.171 599 M CA -0.117 55.247 55.300 0.107 0.000 1.098 599 M CB 1.573 34.318 32.600 0.240 0.000 1.559 599 M HN 0.549 nan 8.290 nan 0.000 0.459 600 S N 1.834 117.523 115.700 -0.019 0.000 2.488 600 S HA -0.005 4.463 4.470 -0.002 0.000 0.278 600 S C 0.920 175.531 174.600 0.018 0.000 1.259 600 S CA -0.319 57.850 58.200 -0.051 0.000 1.061 600 S CB 0.712 63.801 63.200 -0.186 0.000 0.910 600 S HN 0.653 nan 8.310 nan 0.000 0.491 601 E N 4.053 124.302 120.200 0.081 0.000 2.110 601 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 601 E C 1.866 178.506 176.600 0.065 0.000 0.988 601 E CA 1.655 58.140 56.400 0.141 0.000 0.804 601 E CB -0.119 29.625 29.700 0.074 0.000 0.745 601 E HN 0.745 nan 8.360 nan 0.000 0.458 602 N N 0.503 119.171 118.700 -0.054 0.000 2.331 602 N HA -0.147 4.591 4.740 -0.002 0.000 0.180 602 N C 1.934 177.304 175.510 -0.234 0.000 1.019 602 N CA 1.210 54.196 53.050 -0.107 0.000 0.881 602 N CB -0.477 37.944 38.487 -0.110 0.000 0.972 602 N HN 0.321 nan 8.380 nan 0.000 0.435 603 I N -0.606 119.711 120.570 -0.423 0.000 2.252 603 I HA -0.149 4.019 4.170 -0.002 0.000 0.245 603 I C 2.031 177.942 176.117 -0.342 0.000 1.102 603 I CA 0.964 61.947 61.300 -0.528 0.000 1.385 603 I CB -0.349 37.302 38.000 -0.581 0.000 1.064 603 I HN 0.059 nan 8.210 nan 0.000 0.414 604 W N 1.399 122.587 121.300 -0.187 0.000 2.338 604 W HA -0.272 4.386 4.660 -0.003 0.000 0.304 604 W C 3.103 179.544 176.519 -0.130 0.000 1.212 604 W CA 1.669 58.940 57.345 -0.124 0.000 1.264 604 W CB -0.257 29.155 29.460 -0.080 0.000 1.142 604 W HN 0.213 nan 8.180 nan 0.000 0.512 605 S N -1.653 114.115 115.700 0.114 0.000 2.395 605 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 605 S C 1.567 176.141 174.600 -0.045 0.000 1.027 605 S CA 1.498 59.720 58.200 0.036 0.000 0.965 605 S CB -0.893 62.319 63.200 0.020 0.000 0.812 605 S HN 0.111 nan 8.310 nan 0.000 0.482 606 T N 2.988 117.466 114.554 -0.127 0.000 2.788 606 T HA 0.024 4.373 4.350 -0.002 0.000 0.268 606 T C 1.655 176.150 174.700 -0.341 0.000 1.044 606 T CA 1.371 63.325 62.100 -0.244 0.000 1.139 606 T CB -0.588 68.093 68.868 -0.312 0.000 0.867 606 T HN 0.328 nan 8.240 nan 0.000 0.454 607 L N 1.283 122.270 121.223 -0.394 0.000 2.046 607 L HA -0.010 4.328 4.340 -0.002 0.000 0.208 607 L C 2.481 179.375 176.870 0.040 0.000 1.077 607 L CA 1.703 56.466 54.840 -0.127 0.000 0.747 607 L CB -0.460 41.554 42.059 -0.075 0.000 0.896 607 L HN -0.015 nan 8.230 nan 0.000 0.432 608 R N -0.646 119.879 120.500 0.042 0.000 2.083 608 R HA -0.153 4.186 4.340 -0.002 0.000 0.237 608 R C 2.172 178.441 176.300 -0.052 0.000 1.137 608 R CA 1.634 57.745 56.100 0.018 0.000 0.951 608 R CB -0.900 29.396 30.300 -0.006 0.000 0.851 608 R HN 0.329 nan 8.270 nan 0.000 0.434 609 L N 0.295 121.486 121.223 -0.053 0.000 2.042 609 L HA -0.126 4.212 4.340 -0.002 0.000 0.210 609 L C 2.509 179.359 176.870 -0.033 0.000 1.076 609 L CA 1.977 56.781 54.840 -0.061 0.000 0.749 609 L CB -1.254 40.778 42.059 -0.045 0.000 0.893 609 L HN 0.157 nan 8.230 nan 0.000 0.432 610 A N -0.970 121.872 122.820 0.036 0.000 1.933 610 A HA -0.150 4.168 4.320 -0.002 0.000 0.218 610 A C 2.336 179.966 177.584 0.077 0.000 1.175 610 A CA 1.386 53.478 52.037 0.092 0.000 0.628 610 A CB -0.699 18.480 19.000 0.299 0.000 0.814 610 A HN 0.393 nan 8.150 nan 0.000 0.444 611 L N -0.320 120.980 121.223 0.127 0.000 2.131 611 L HA -0.169 4.169 4.340 -0.002 0.000 0.210 611 L C 2.766 179.827 176.870 0.318 0.000 1.092 611 L CA 1.450 56.443 54.840 0.255 0.000 0.759 611 L CB -0.309 41.967 42.059 0.362 0.000 0.903 611 L HN 0.330 nan 8.230 nan 0.000 0.435 612 S N -0.597 115.176 115.700 0.123 0.000 2.371 612 S HA -0.086 4.383 4.470 -0.002 0.000 0.224 612 S C 1.966 176.584 174.600 0.029 0.000 1.029 612 S CA 1.118 59.376 58.200 0.096 0.000 0.978 612 S CB -0.151 62.981 63.200 -0.114 0.000 0.833 612 S HN 0.296 nan 8.310 nan 0.000 0.466 613 M N 0.697 120.228 119.600 -0.116 0.000 2.108 613 M HA -0.101 4.377 4.480 -0.002 0.000 0.261 613 M C 2.135 178.288 176.300 -0.246 0.000 1.066 613 M CA 1.228 56.319 55.300 -0.348 0.000 1.107 613 M CB -0.413 31.684 32.600 -0.839 0.000 1.356 613 M HN 0.247 nan 8.290 nan 0.000 0.406 614 L N -0.164 121.018 121.223 -0.067 0.000 2.156 614 L HA 0.099 4.438 4.340 -0.002 0.000 0.208 614 L C 1.429 178.378 176.870 0.132 0.000 1.095 614 L CA 2.049 56.963 54.840 0.124 0.000 0.770 614 L CB -0.548 41.631 42.059 0.201 0.000 0.914 614 L HN 0.517 nan 8.230 nan 0.000 0.439 615 G N -0.781 108.109 108.800 0.150 0.000 2.157 615 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.239 615 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.239 615 G C 0.498 175.445 174.900 0.078 0.000 0.982 615 G CA 0.285 45.469 45.100 0.140 0.000 0.650 615 G HN 0.443 nan 8.290 nan 0.000 0.527 616 Q N 1.427 121.289 119.800 0.103 0.000 2.534 616 Q HA 0.488 4.827 4.340 -0.002 0.000 0.223 616 Q C 1.856 177.644 176.000 -0.354 0.000 1.239 616 Q CA 0.381 56.168 55.803 -0.026 0.000 0.936 616 Q CB 0.057 28.860 28.738 0.109 0.000 1.457 616 Q HN 0.573 nan 8.270 nan 0.000 0.547 617 S N 1.746 117.060 115.700 -0.643 0.000 2.447 617 S HA -0.140 4.329 4.470 -0.002 0.000 0.233 617 S C 0.874 175.065 174.600 -0.681 0.000 1.006 617 S CA 0.892 58.331 58.200 -1.268 0.000 0.957 617 S CB 0.106 62.914 63.200 -0.654 0.000 0.773 617 S HN 0.593 nan 8.310 nan 0.000 0.507 618 D N 2.432 122.629 120.400 -0.338 0.000 2.265 618 D HA 0.035 4.673 4.640 -0.002 0.000 0.208 618 D C 1.702 177.948 176.300 -0.091 0.000 0.977 618 D CA 1.301 55.197 54.000 -0.173 0.000 0.871 618 D CB -0.282 40.438 40.800 -0.134 0.000 0.925 618 D HN 0.650 nan 8.370 nan 0.000 0.485 619 A N -0.709 122.075 122.820 -0.061 0.000 2.348 619 A HA 0.040 4.358 4.320 -0.002 0.000 0.224 619 A C 1.240 178.992 177.584 0.280 0.000 1.227 619 A CA -0.230 51.897 52.037 0.151 0.000 0.885 619 A CB -0.132 19.058 19.000 0.317 0.000 0.933 619 A HN 0.051 nan 8.150 nan 0.000 0.506 620 Y N 0.279 120.636 120.300 0.094 0.000 2.200 620 Y HA -0.062 4.488 4.550 -0.001 0.000 0.290 620 Y C 2.624 178.556 175.900 0.054 0.000 1.137 620 Y CA 0.660 58.805 58.100 0.075 0.000 1.163 620 Y CB -1.414 37.076 38.460 0.050 0.000 0.988 620 Y HN 0.300 nan 8.280 nan 0.000 0.518 621 G N -0.224 108.698 108.800 0.203 0.000 2.433 621 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 621 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 621 G C 1.994 176.941 174.900 0.078 0.000 1.186 621 G CA 1.432 46.596 45.100 0.107 0.000 0.779 621 G HN 0.459 nan 8.290 nan 0.000 0.543 622 A N 1.127 124.006 122.820 0.099 0.000 1.908 622 A HA 0.208 4.526 4.320 -0.002 0.000 0.218 622 A C 2.806 180.447 177.584 0.095 0.000 1.181 622 A CA 2.455 54.549 52.037 0.095 0.000 0.627 622 A CB -0.785 18.296 19.000 0.135 0.000 0.818 622 A HN 0.840 nan 8.150 nan 0.000 0.445 623 A N -0.327 122.594 122.820 0.168 0.000 1.930 623 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 623 A C 1.764 179.347 177.584 -0.002 0.000 1.175 623 A CA 1.767 53.922 52.037 0.196 0.000 0.627 623 A CB -0.517 18.653 19.000 0.284 0.000 0.815 623 A HN 0.436 nan 8.150 nan 0.000 0.443 624 D N 0.236 120.639 120.400 0.004 0.000 2.144 624 D HA -0.040 4.599 4.640 -0.002 0.000 0.199 624 D C 1.839 178.052 176.300 -0.145 0.000 0.984 624 D CA 1.533 55.499 54.000 -0.058 0.000 0.834 624 D CB -0.274 40.520 40.800 -0.010 0.000 0.955 624 D HN 0.416 nan 8.370 nan 0.000 0.465 625 A N 0.281 123.019 122.820 -0.135 0.000 2.302 625 A HA 0.034 4.352 4.320 -0.002 0.000 0.219 625 A C 0.312 177.715 177.584 -0.302 0.000 1.243 625 A CA -0.078 51.859 52.037 -0.166 0.000 0.856 625 A CB -0.118 18.832 19.000 -0.084 0.000 0.893 625 A HN -0.008 nan 8.150 nan 0.000 0.491 626 R N 0.033 120.187 120.500 -0.576 0.000 3.502 626 R HA -0.184 4.154 4.340 -0.002 0.000 0.266 626 R C -0.642 175.341 176.300 -0.527 0.000 1.077 626 R CA 1.079 56.480 56.100 -1.164 0.000 0.718 626 R CB -2.472 27.190 30.300 -1.063 0.000 1.120 626 R HN 0.694 nan 8.270 nan 0.000 0.457 627 D N 0.456 120.743 120.400 -0.189 0.000 2.499 627 D HA 0.160 4.798 4.640 -0.002 0.000 0.225 627 D C 1.130 177.572 176.300 0.238 0.000 1.124 627 D CA -0.442 53.584 54.000 0.043 0.000 0.938 627 D CB 0.421 41.237 40.800 0.027 0.000 1.014 627 D HN 0.084 nan 8.370 nan 0.000 0.517 628 L N 2.696 124.141 121.223 0.370 0.000 2.093 628 L HA -0.088 4.250 4.340 -0.002 0.000 0.208 628 L C 1.943 178.940 176.870 0.211 0.000 1.085 628 L CA 1.588 56.654 54.840 0.378 0.000 0.755 628 L CB -0.505 41.757 42.059 0.337 0.000 0.904 628 L HN 0.265 nan 8.230 nan 0.000 0.435 629 S N -1.224 114.570 115.700 0.157 0.000 2.356 629 S HA -0.188 4.280 4.470 -0.002 0.000 0.223 629 S C 1.822 176.486 174.600 0.108 0.000 1.032 629 S CA 1.759 60.025 58.200 0.110 0.000 1.005 629 S CB -0.577 62.672 63.200 0.081 0.000 0.867 629 S HN 0.559 nan 8.310 nan 0.000 0.449 630 T N 2.883 117.503 114.554 0.110 0.000 2.720 630 T HA 0.009 4.358 4.350 -0.002 0.000 0.268 630 T C 1.743 176.527 174.700 0.140 0.000 1.037 630 T CA 0.975 63.135 62.100 0.101 0.000 1.144 630 T CB -0.438 68.482 68.868 0.086 0.000 0.864 630 T HN 0.230 nan 8.240 nan 0.000 0.444 631 L N 0.318 121.663 121.223 0.203 0.000 2.046 631 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 631 L C 2.493 179.555 176.870 0.319 0.000 1.077 631 L CA 1.145 56.164 54.840 0.298 0.000 0.747 631 L CB -0.574 41.675 42.059 0.316 0.000 0.896 631 L HN 0.270 nan 8.230 nan 0.000 0.432 632 L N -0.858 120.489 121.223 0.206 0.000 2.042 632 L HA -0.230 4.108 4.340 -0.002 0.000 0.210 632 L C 2.620 179.577 176.870 0.144 0.000 1.076 632 L CA 1.643 56.580 54.840 0.162 0.000 0.749 632 L CB -0.918 41.202 42.059 0.103 0.000 0.893 632 L HN 0.290 nan 8.230 nan 0.000 0.432 633 T N -0.464 114.154 114.554 0.107 0.000 2.708 633 T HA -0.210 4.139 4.350 -0.002 0.000 0.266 633 T C 1.928 176.645 174.700 0.029 0.000 1.037 633 T CA 1.426 63.562 62.100 0.060 0.000 1.146 633 T CB -0.202 68.691 68.868 0.041 0.000 0.865 633 T HN 0.216 nan 8.240 nan 0.000 0.435 634 M N -0.053 119.561 119.600 0.024 0.000 2.149 634 M HA -0.037 4.442 4.480 -0.002 0.000 0.261 634 M C 1.160 177.267 176.300 -0.323 0.000 1.064 634 M CA 1.718 56.929 55.300 -0.148 0.000 1.102 634 M CB -0.308 32.189 32.600 -0.172 0.000 1.369 634 M HN 0.207 nan 8.290 nan 0.000 0.408 635 F N -0.640 119.321 119.950 0.019 0.000 2.693 635 F HA 0.304 4.830 4.527 -0.002 0.000 0.303 635 F C 1.503 177.301 175.800 -0.004 0.000 1.097 635 F CA 0.340 58.345 58.000 0.008 0.000 1.330 635 F CB 0.073 39.080 39.000 0.011 0.000 1.067 635 F HN 0.294 nan 8.300 nan 0.000 0.565 636 G N 0.947 109.801 108.800 0.090 0.000 2.160 636 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.244 636 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.244 636 G C -0.303 174.631 174.900 0.058 0.000 1.022 636 G CA -0.374 44.756 45.100 0.051 0.000 0.741 636 G HN 0.111 nan 8.290 nan 0.000 0.508 637 L N 1.536 122.806 121.223 0.079 0.000 2.325 637 L HA 0.578 4.916 4.340 -0.002 0.000 0.279 637 L C -1.311 175.584 176.870 0.042 0.000 1.054 637 L CA -2.590 52.283 54.840 0.056 0.000 0.804 637 L CB 0.852 42.949 42.059 0.064 0.000 1.200 637 L HN -0.015 nan 8.230 nan 0.000 0.436 638 P HA 0.033 nan 4.420 nan 0.000 0.266 638 P C -0.305 177.011 177.300 0.027 0.000 1.195 638 P CA -0.382 62.731 63.100 0.022 0.000 0.768 638 P CB 0.562 32.270 31.700 0.014 0.000 0.838 639 Q N 0.000 119.816 119.800 0.027 0.000 2.315 639 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 639 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 639 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 639 Q HN 0.000 nan 8.270 nan 0.000 0.481