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 1k2r_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK 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 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.981 176.300 -0.531 0.000 0.893 299 R CA 0.000 55.977 56.100 -0.205 0.000 0.921 299 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 300 F N 2.249 122.261 119.950 0.102 0.000 2.615 300 F HA 0.550 5.079 4.527 0.004 0.000 0.312 300 F C -1.050 174.780 175.800 0.050 0.000 1.119 300 F CA -0.629 57.436 58.000 0.109 0.000 0.979 300 F CB 2.135 41.170 39.000 0.057 0.000 1.266 300 F HN 0.129 nan 8.300 nan 0.000 0.444 301 L N 3.831 125.157 121.223 0.173 0.000 2.381 301 L HA 0.531 4.874 4.340 0.004 0.000 0.274 301 L C -0.590 176.332 176.870 0.088 0.000 0.988 301 L CA -0.977 53.876 54.840 0.022 0.000 0.824 301 L CB 1.898 43.815 42.059 -0.237 0.000 1.263 301 L HN 0.459 nan 8.230 nan 0.000 0.410 302 K N 2.626 123.063 120.400 0.062 0.000 2.118 302 K HA 0.631 4.953 4.320 0.004 0.000 0.267 302 K C -0.787 175.828 176.600 0.025 0.000 0.991 302 K CA -0.602 55.709 56.287 0.041 0.000 0.916 302 K CB 2.676 35.177 32.500 0.002 0.000 1.041 302 K HN 0.218 nan 8.250 nan 0.000 0.455 303 V N 2.432 122.338 119.914 -0.012 0.000 2.588 303 V HA 0.342 4.464 4.120 0.004 0.000 0.304 303 V C -0.346 175.688 176.094 -0.101 0.000 1.042 303 V CA -0.881 61.405 62.300 -0.024 0.000 0.877 303 V CB 2.145 33.955 31.823 -0.021 0.000 0.996 303 V HN 0.661 nan 8.190 nan 0.000 0.425 304 K N 3.864 124.207 120.400 -0.094 0.000 2.316 304 K HA 0.460 4.783 4.320 0.004 0.000 0.251 304 K C -0.858 175.646 176.600 -0.161 0.000 0.934 304 K CA -0.713 55.435 56.287 -0.232 0.000 0.802 304 K CB 1.697 33.909 32.500 -0.479 0.000 1.171 304 K HN 0.691 nan 8.250 nan 0.000 0.426 305 N N 4.109 122.715 118.700 -0.156 0.000 2.469 305 N HA 0.109 4.852 4.740 0.004 0.000 0.253 305 N C -0.457 175.050 175.510 -0.005 0.000 0.970 305 N CA -0.388 52.683 53.050 0.035 0.000 0.940 305 N CB 0.471 38.985 38.487 0.045 0.000 1.128 305 N HN 0.649 nan 8.380 nan 0.000 0.503 306 W N 2.099 123.471 121.300 0.120 0.000 3.204 306 W HA 0.135 4.797 4.660 0.003 0.000 0.249 306 W C 1.785 178.355 176.519 0.085 0.000 1.322 306 W CA -0.190 57.219 57.345 0.107 0.000 1.593 306 W CB 0.231 29.773 29.460 0.135 0.000 1.122 306 W HN 0.650 nan 8.180 nan 0.000 0.710 307 E N -0.441 119.893 120.200 0.224 0.000 2.447 307 E HA -0.057 4.296 4.350 0.004 0.000 0.204 307 E C 1.767 178.387 176.600 0.032 0.000 0.977 307 E CA 1.409 57.848 56.400 0.065 0.000 0.950 307 E CB 0.364 30.033 29.700 -0.051 0.000 0.975 307 E HN 0.189 nan 8.360 nan 0.000 0.496 308 T N -3.527 111.045 114.554 0.029 0.000 2.986 308 T HA 0.139 4.491 4.350 0.004 0.000 0.264 308 T C 0.487 175.162 174.700 -0.041 0.000 0.964 308 T CA 0.260 62.357 62.100 -0.006 0.000 0.895 308 T CB 0.402 69.267 68.868 -0.005 0.000 1.163 308 T HN 0.022 nan 8.240 nan 0.000 0.517 309 D N 0.374 120.728 120.400 -0.077 0.000 2.946 309 D HA -0.124 4.518 4.640 0.004 0.000 0.202 309 D C -0.106 176.100 176.300 -0.157 0.000 1.068 309 D CA 0.527 54.435 54.000 -0.153 0.000 1.011 309 D CB -1.636 39.098 40.800 -0.110 0.000 1.105 309 D HN 0.431 nan 8.370 nan 0.000 0.425 310 V N 1.455 121.298 119.914 -0.118 0.000 2.529 310 V HA 0.128 4.250 4.120 0.004 0.000 0.292 310 V C 0.857 176.859 176.094 -0.153 0.000 1.028 310 V CA 0.139 62.370 62.300 -0.114 0.000 1.074 310 V CB 1.614 33.385 31.823 -0.086 0.000 0.958 310 V HN -0.062 nan 8.190 nan 0.000 0.481 311 V N 7.039 126.863 119.914 -0.149 0.000 2.495 311 V HA 0.523 4.645 4.120 0.004 0.000 0.298 311 V C -0.123 175.880 176.094 -0.152 0.000 1.031 311 V CA -0.521 61.684 62.300 -0.158 0.000 0.871 311 V CB 1.735 33.473 31.823 -0.142 0.000 0.988 311 V HN 0.629 nan 8.190 nan 0.000 0.432 312 L N 3.283 124.385 121.223 -0.202 0.000 2.333 312 L HA 0.680 5.022 4.340 0.004 0.000 0.269 312 L C -0.015 176.831 176.870 -0.040 0.000 1.010 312 L CA -0.452 54.248 54.840 -0.235 0.000 0.818 312 L CB 2.436 44.051 42.059 -0.740 0.000 1.306 312 L HN 0.532 nan 8.230 nan 0.000 0.430 313 T N 0.182 114.820 114.554 0.141 0.000 2.794 313 T HA 0.233 4.586 4.350 0.004 0.000 0.280 313 T C -0.805 174.142 174.700 0.412 0.000 0.987 313 T CA -0.463 61.788 62.100 0.252 0.000 0.993 313 T CB 1.472 70.474 68.868 0.224 0.000 0.939 313 T HN 0.455 nan 8.240 nan 0.000 0.449 314 D N 1.720 122.340 120.400 0.368 0.000 2.217 314 D HA 0.320 4.962 4.640 0.004 0.000 0.243 314 D C 0.603 177.078 176.300 0.292 0.000 1.054 314 D CA -0.389 53.789 54.000 0.297 0.000 0.838 314 D CB 1.813 42.781 40.800 0.280 0.000 1.162 314 D HN 0.658 nan 8.370 nan 0.000 0.472 315 T N 0.652 115.289 114.554 0.138 0.000 2.966 315 T HA 0.046 4.398 4.350 0.004 0.000 0.254 315 T C 2.019 176.552 174.700 -0.279 0.000 0.961 315 T CA -0.283 61.761 62.100 -0.094 0.000 0.915 315 T CB -0.062 68.715 68.868 -0.153 0.000 1.186 315 T HN 0.344 nan 8.240 nan 0.000 0.505 316 L N 2.442 123.584 121.223 -0.136 0.000 2.127 316 L HA -0.162 4.180 4.340 0.004 0.000 0.211 316 L C 2.979 179.619 176.870 -0.382 0.000 1.089 316 L CA 2.184 56.923 54.840 -0.169 0.000 0.757 316 L CB -0.513 41.535 42.059 -0.017 0.000 0.899 316 L HN 0.584 nan 8.230 nan 0.000 0.434 317 H N -0.662 118.005 119.070 -0.672 0.000 2.518 317 H HA -0.190 4.369 4.556 0.004 0.000 0.292 317 H C 2.009 176.991 175.328 -0.576 0.000 1.068 317 H CA 1.047 56.374 56.048 -1.201 0.000 1.275 317 H CB -0.797 28.359 29.762 -1.010 0.000 1.375 317 H HN 0.413 nan 8.280 nan 0.000 0.563 318 L N 0.574 121.210 121.223 -0.977 0.000 2.131 318 L HA -0.114 4.228 4.340 0.004 0.000 0.210 318 L C 2.272 178.930 176.870 -0.353 0.000 1.092 318 L CA 1.340 55.795 54.840 -0.642 0.000 0.759 318 L CB -0.286 41.421 42.059 -0.586 0.000 0.903 318 L HN 0.169 nan 8.230 nan 0.000 0.435 319 K N -0.329 119.889 120.400 -0.303 0.000 2.487 319 K HA 0.025 4.348 4.320 0.004 0.000 0.192 319 K C 0.871 177.401 176.600 -0.116 0.000 1.027 319 K CA -0.143 56.042 56.287 -0.170 0.000 1.054 319 K CB 0.149 32.574 32.500 -0.124 0.000 0.824 319 K HN 0.066 nan 8.250 nan 0.000 0.510 320 S N 0.947 116.550 115.700 -0.162 0.000 2.537 320 S HA -0.005 4.468 4.470 0.004 0.000 0.286 320 S C 1.127 175.704 174.600 -0.039 0.000 1.299 320 S CA -0.048 58.115 58.200 -0.061 0.000 1.067 320 S CB 0.687 63.831 63.200 -0.092 0.000 0.864 320 S HN 0.390 nan 8.310 nan 0.000 0.494 321 T N 3.943 118.496 114.554 -0.002 0.000 3.114 321 T HA 0.314 4.666 4.350 0.004 0.000 0.240 321 T C 0.876 175.579 174.700 0.005 0.000 0.983 321 T CA -0.281 61.816 62.100 -0.006 0.000 1.151 321 T CB -0.462 68.405 68.868 -0.002 0.000 0.974 321 T HN 0.504 nan 8.240 nan 0.000 0.442 322 L N 1.728 122.960 121.223 0.015 0.000 2.472 322 L HA 0.414 4.756 4.340 0.004 0.000 0.260 322 L C 0.666 177.550 176.870 0.023 0.000 1.209 322 L CA -0.726 54.123 54.840 0.015 0.000 0.817 322 L CB 0.272 42.337 42.059 0.010 0.000 1.106 322 L HN 0.289 nan 8.230 nan 0.000 0.479 323 E N -0.421 119.790 120.200 0.019 0.000 2.391 323 E HA 0.057 4.410 4.350 0.004 0.000 0.255 323 E C 0.390 177.007 176.600 0.029 0.000 1.187 323 E CA 0.399 56.813 56.400 0.023 0.000 0.941 323 E CB 0.784 30.496 29.700 0.020 0.000 1.010 323 E HN 0.758 nan 8.360 nan 0.000 0.458 324 T N -2.862 111.713 114.554 0.034 0.000 2.958 324 T HA 0.305 4.658 4.350 0.004 0.000 0.256 324 T C 1.274 175.995 174.700 0.035 0.000 0.983 324 T CA 0.299 62.422 62.100 0.038 0.000 0.924 324 T CB 0.625 69.524 68.868 0.052 0.000 1.136 324 T HN 0.733 nan 8.240 nan 0.000 0.506 325 G N 0.699 109.519 108.800 0.033 0.000 2.234 325 G HA2 -0.235 3.728 3.960 0.004 0.000 0.235 325 G HA3 -0.235 3.728 3.960 0.004 0.000 0.235 325 G C 0.218 175.140 174.900 0.036 0.000 0.997 325 G CA -0.198 44.923 45.100 0.035 0.000 0.623 325 G HN 0.747 nan 8.290 nan 0.000 0.514 326 C N 2.241 121.562 119.300 0.035 0.000 2.388 326 C HA 0.795 5.257 4.460 0.004 0.000 0.362 326 C C 1.196 176.199 174.990 0.022 0.000 1.266 326 C CA 0.412 59.449 59.018 0.031 0.000 2.028 326 C CB 0.569 28.328 27.740 0.031 0.000 2.440 326 C HN 0.839 nan 8.230 nan 0.000 0.547 327 T N -0.535 114.030 114.554 0.020 0.000 2.870 327 T HA 0.368 4.720 4.350 0.004 0.000 0.277 327 T C 0.626 175.303 174.700 -0.039 0.000 1.000 327 T CA -0.521 61.580 62.100 0.002 0.000 0.982 327 T CB 0.866 69.754 68.868 0.033 0.000 1.249 327 T HN 0.682 nan 8.240 nan 0.000 0.589 328 E N -0.529 119.596 120.200 -0.124 0.000 2.427 328 E HA -0.039 4.313 4.350 0.004 0.000 0.196 328 E C 1.362 177.802 176.600 -0.267 0.000 1.028 328 E CA 0.499 56.767 56.400 -0.220 0.000 0.864 328 E CB -0.037 29.466 29.700 -0.328 0.000 0.813 328 E HN 0.554 nan 8.360 nan 0.000 0.514 329 H N -0.662 118.414 119.070 0.010 0.000 2.729 329 H HA 0.329 4.887 4.556 0.004 0.000 0.263 329 H C 0.416 175.749 175.328 0.008 0.000 0.961 329 H CA 0.224 56.278 56.048 0.009 0.000 1.217 329 H CB 1.290 31.057 29.762 0.009 0.000 1.447 329 H HN 0.074 nan 8.280 nan 0.000 0.496 330 I N 0.592 121.228 120.570 0.111 0.000 2.619 330 I HA 0.232 4.404 4.170 0.004 0.000 0.292 330 I C -1.092 175.051 176.117 0.044 0.000 1.100 330 I CA -0.798 60.545 61.300 0.071 0.000 1.043 330 I CB 2.109 40.151 38.000 0.070 0.000 1.239 330 I HN 0.032 nan 8.210 nan 0.000 0.420 331 C N 7.868 127.189 119.300 0.035 0.000 2.303 331 C HA 0.576 5.038 4.460 0.004 0.000 0.326 331 C C 0.501 175.511 174.990 0.034 0.000 1.285 331 C CA -0.511 58.524 59.018 0.028 0.000 1.675 331 C CB 0.506 28.255 27.740 0.015 0.000 2.289 331 C HN 0.858 nan 8.230 nan 0.000 0.512 332 M N 5.240 124.865 119.600 0.042 0.000 2.869 332 M HA 0.224 4.706 4.480 0.004 0.000 0.353 332 M C 1.658 177.996 176.300 0.064 0.000 1.224 332 M CA -0.088 55.243 55.300 0.051 0.000 0.917 332 M CB 0.327 32.958 32.600 0.052 0.000 1.322 332 M HN 0.975 nan 8.290 nan 0.000 0.516 333 G N 1.138 109.975 108.800 0.061 0.000 2.462 333 G HA2 -0.214 3.749 3.960 0.004 0.000 0.220 333 G HA3 -0.214 3.749 3.960 0.004 0.000 0.220 333 G C 1.444 176.418 174.900 0.123 0.000 1.121 333 G CA 1.468 46.617 45.100 0.083 0.000 0.758 333 G HN 0.588 nan 8.290 nan 0.000 0.559 334 S N -0.258 115.510 115.700 0.113 0.000 2.605 334 S HA 0.347 4.820 4.470 0.004 0.000 0.217 334 S C 0.613 175.300 174.600 0.145 0.000 0.958 334 S CA -0.577 57.709 58.200 0.143 0.000 0.919 334 S CB 0.024 63.288 63.200 0.108 0.000 0.780 334 S HN 0.030 nan 8.310 nan 0.000 0.507 335 I N 2.494 123.140 120.570 0.127 0.000 2.352 335 I HA 0.241 4.414 4.170 0.004 0.000 0.290 335 I C 1.427 177.636 176.117 0.154 0.000 1.036 335 I CA -0.222 61.149 61.300 0.119 0.000 1.336 335 I CB 0.610 38.662 38.000 0.087 0.000 1.407 335 I HN 0.308 nan 8.210 nan 0.000 0.497 336 M N 7.106 126.811 119.600 0.175 0.000 2.073 336 M HA -0.173 4.309 4.480 0.004 0.000 0.258 336 M C 0.126 176.533 176.300 0.178 0.000 1.070 336 M CA 2.218 57.652 55.300 0.222 0.000 1.103 336 M CB 0.119 32.825 32.600 0.177 0.000 1.321 336 M HN 0.536 nan 8.290 nan 0.000 0.405 337 L N -1.982 119.314 121.223 0.122 0.000 2.534 337 L HA 0.591 4.934 4.340 0.004 0.000 0.259 337 L C -2.376 174.550 176.870 0.093 0.000 1.108 337 L CA -1.606 53.315 54.840 0.135 0.000 0.905 337 L CB -1.141 40.968 42.059 0.082 0.000 1.138 337 L HN -0.081 nan 8.230 nan 0.000 0.475 349 R N 3.093 123.594 120.500 0.001 0.000 2.532 349 R HA 0.676 5.018 4.340 0.004 0.000 0.272 349 R C 0.066 176.380 176.300 0.023 0.000 1.032 349 R CA -0.331 55.776 56.100 0.012 0.000 1.089 349 R CB 1.646 31.954 30.300 0.014 0.000 1.098 349 R HN 0.767 nan 8.270 nan 0.000 0.526 350 T N 1.613 116.185 114.554 0.029 0.000 2.904 350 T HA 0.054 4.406 4.350 0.004 0.000 0.290 350 T C 1.281 176.011 174.700 0.050 0.000 1.018 350 T CA -0.520 61.601 62.100 0.034 0.000 1.075 350 T CB 0.999 69.885 68.868 0.031 0.000 0.986 350 T HN 0.523 nan 8.240 nan 0.000 0.523 351 K N 1.094 121.524 120.400 0.049 0.000 2.442 351 K HA -0.119 4.203 4.320 0.004 0.000 0.198 351 K C 1.115 177.758 176.600 0.073 0.000 1.042 351 K CA 1.353 57.678 56.287 0.063 0.000 0.958 351 K CB -0.017 32.510 32.500 0.045 0.000 0.766 351 K HN 0.619 nan 8.250 nan 0.000 0.474 352 D N 1.415 121.852 120.400 0.062 0.000 2.197 352 D HA -0.157 4.485 4.640 0.004 0.000 0.212 352 D C 1.717 178.073 176.300 0.093 0.000 0.963 352 D CA 0.910 54.952 54.000 0.069 0.000 0.864 352 D CB -0.415 40.412 40.800 0.045 0.000 1.009 352 D HN 0.368 nan 8.370 nan 0.000 0.479 353 Q N -0.344 119.500 119.800 0.073 0.000 2.297 353 Q HA 0.024 4.366 4.340 0.004 0.000 0.204 353 Q C 2.083 178.131 176.000 0.082 0.000 0.962 353 Q CA 0.286 56.129 55.803 0.066 0.000 0.879 353 Q CB -0.002 28.763 28.738 0.045 0.000 0.947 353 Q HN 0.189 nan 8.270 nan 0.000 0.462 354 L N 0.003 121.290 121.223 0.107 0.000 2.027 354 L HA -0.137 4.206 4.340 0.004 0.000 0.206 354 L C 1.931 178.892 176.870 0.151 0.000 1.074 354 L CA 1.609 56.531 54.840 0.137 0.000 0.745 354 L CB -0.661 41.498 42.059 0.167 0.000 0.898 354 L HN 0.142 nan 8.230 nan 0.000 0.433 355 F N 1.956 121.914 119.950 0.015 0.000 2.095 355 F HA -0.104 4.425 4.527 0.004 0.000 0.298 355 F C -0.529 175.269 175.800 -0.003 0.000 1.104 355 F CA 1.751 59.735 58.000 -0.027 0.000 1.232 355 F CB -1.793 37.185 39.000 -0.037 0.000 0.987 355 F HN 0.201 nan 8.300 nan 0.000 0.475 356 P HA -0.202 nan 4.420 nan 0.000 0.216 356 P C 2.169 179.372 177.300 -0.161 0.000 1.150 356 P CA 1.816 64.795 63.100 -0.202 0.000 0.837 356 P CB -0.268 31.411 31.700 -0.035 0.000 0.786 357 L N -0.502 120.686 121.223 -0.057 0.000 2.046 357 L HA -0.141 4.201 4.340 0.004 0.000 0.208 357 L C 2.873 179.771 176.870 0.047 0.000 1.077 357 L CA 1.681 56.529 54.840 0.013 0.000 0.747 357 L CB -1.343 40.747 42.059 0.051 0.000 0.896 357 L HN -0.049 nan 8.230 nan 0.000 0.432 358 A N 0.281 123.098 122.820 -0.004 0.000 1.877 358 A HA -0.268 4.054 4.320 0.004 0.000 0.216 358 A C 2.402 179.955 177.584 -0.053 0.000 1.186 358 A CA 2.094 54.149 52.037 0.029 0.000 0.620 358 A CB -0.494 18.341 19.000 -0.275 0.000 0.822 358 A HN 0.346 nan 8.150 nan 0.000 0.443 359 K N -0.231 119.956 120.400 -0.354 0.000 2.009 359 K HA -0.228 4.094 4.320 0.004 0.000 0.210 359 K C 1.990 178.548 176.600 -0.070 0.000 1.049 359 K CA 1.849 57.941 56.287 -0.324 0.000 0.929 359 K CB -0.267 31.888 32.500 -0.575 0.000 0.714 359 K HN 0.603 nan 8.250 nan 0.000 0.440 360 E N -0.332 119.846 120.200 -0.037 0.000 2.033 360 E HA -0.242 4.110 4.350 0.004 0.000 0.199 360 E C 1.890 178.553 176.600 0.105 0.000 1.011 360 E CA 1.789 58.215 56.400 0.042 0.000 0.815 360 E CB -0.300 29.427 29.700 0.046 0.000 0.755 360 E HN 0.348 nan 8.360 nan 0.000 0.451 361 F N 1.414 121.386 119.950 0.037 0.000 2.065 361 F HA -0.223 4.306 4.527 0.004 0.000 0.298 361 F C 1.959 177.831 175.800 0.120 0.000 1.112 361 F CA 1.496 59.550 58.000 0.089 0.000 1.212 361 F CB -0.444 38.621 39.000 0.108 0.000 0.975 361 F HN -0.058 nan 8.300 nan 0.000 0.476 362 L N -0.002 121.112 121.223 -0.181 0.000 2.083 362 L HA -0.226 4.117 4.340 0.004 0.000 0.209 362 L C 2.241 179.094 176.870 -0.029 0.000 1.083 362 L CA 1.461 56.209 54.840 -0.155 0.000 0.752 362 L CB -0.896 41.219 42.059 0.093 0.000 0.899 362 L HN 0.118 nan 8.230 nan 0.000 0.433 363 D N -0.265 120.181 120.400 0.077 0.000 2.144 363 D HA -0.191 4.451 4.640 0.004 0.000 0.199 363 D C 2.292 178.655 176.300 0.106 0.000 0.984 363 D CA 1.141 55.291 54.000 0.250 0.000 0.834 363 D CB -0.093 40.944 40.800 0.396 0.000 0.955 363 D HN 0.473 nan 8.370 nan 0.000 0.465 364 Q N -0.594 119.178 119.800 -0.046 0.000 2.046 364 Q HA -0.168 4.175 4.340 0.004 0.000 0.200 364 Q C 2.124 177.942 176.000 -0.303 0.000 0.975 364 Q CA 0.874 56.609 55.803 -0.113 0.000 0.836 364 Q CB -0.303 28.418 28.738 -0.028 0.000 0.896 364 Q HN 0.345 nan 8.270 nan 0.000 0.428 365 Y N 0.653 120.532 120.300 -0.701 0.000 2.053 365 Y HA -0.341 4.211 4.550 0.004 0.000 0.277 365 Y C 1.879 177.298 175.900 -0.801 0.000 1.159 365 Y CA 1.716 59.100 58.100 -1.194 0.000 1.125 365 Y CB -0.760 36.948 38.460 -1.253 0.000 0.969 365 Y HN 0.072 nan 8.280 nan 0.000 0.492 366 Y N -0.543 119.322 120.300 -0.725 0.000 2.256 366 Y HA -0.235 4.317 4.550 0.004 0.000 0.288 366 Y C 3.122 178.786 175.900 -0.393 0.000 1.155 366 Y CA 1.881 59.576 58.100 -0.675 0.000 1.203 366 Y CB -0.787 37.183 38.460 -0.817 0.000 0.980 366 Y HN 0.247 nan 8.280 nan 0.000 0.530 367 S N -0.677 114.953 115.700 -0.117 0.000 2.383 367 S HA -0.198 4.274 4.470 0.004 0.000 0.227 367 S C 2.355 176.847 174.600 -0.180 0.000 1.026 367 S CA 1.433 59.574 58.200 -0.098 0.000 0.981 367 S CB -0.610 62.467 63.200 -0.205 0.000 0.818 367 S HN 0.599 nan 8.310 nan 0.000 0.472 368 S N 1.961 117.495 115.700 -0.276 0.000 2.402 368 S HA -0.033 4.440 4.470 0.004 0.000 0.229 368 S C 1.770 176.228 174.600 -0.236 0.000 1.021 368 S CA 1.030 59.114 58.200 -0.194 0.000 0.974 368 S CB -0.921 62.216 63.200 -0.105 0.000 0.800 368 S HN 0.784 nan 8.310 nan 0.000 0.484 369 I N -1.986 118.319 120.570 -0.442 0.000 3.684 369 I HA 0.357 4.530 4.170 0.004 0.000 0.304 369 I C -0.082 175.906 176.117 -0.216 0.000 1.278 369 I CA -0.345 60.729 61.300 -0.376 0.000 1.272 369 I CB -0.694 36.925 38.000 -0.634 0.000 1.029 369 I HN 0.035 nan 8.210 nan 0.000 0.458 370 K N 2.263 122.569 120.400 -0.157 0.000 3.372 370 K HA -0.121 4.201 4.320 0.004 0.000 0.272 370 K C -0.297 176.295 176.600 -0.013 0.000 1.037 370 K CA 0.223 56.475 56.287 -0.059 0.000 0.777 370 K CB -0.927 31.546 32.500 -0.046 0.000 1.347 370 K HN 0.473 nan 8.250 nan 0.000 0.460 371 R N 0.398 120.916 120.500 0.030 0.000 2.548 371 R HA 0.107 4.449 4.340 0.004 0.000 0.449 371 R C -0.573 175.834 176.300 0.178 0.000 0.928 371 R CA -0.440 55.725 56.100 0.109 0.000 1.107 371 R CB -0.043 30.347 30.300 0.150 0.000 1.557 371 R HN 0.221 nan 8.270 nan 0.000 0.584 372 F N 1.369 121.337 119.950 0.030 0.000 2.543 372 F HA 0.319 4.848 4.527 0.004 0.000 0.375 372 F C 1.443 177.345 175.800 0.170 0.000 1.075 372 F CA 1.795 59.858 58.000 0.105 0.000 1.225 372 F CB 0.726 39.745 39.000 0.031 0.000 1.099 372 F HN 0.551 nan 8.300 nan 0.000 0.561 373 G N 3.060 111.693 108.800 -0.278 0.000 2.205 373 G HA2 -0.310 3.653 3.960 0.004 0.000 0.261 373 G HA3 -0.310 3.653 3.960 0.004 0.000 0.261 373 G C 0.472 175.247 174.900 -0.207 0.000 0.980 373 G CA 0.351 45.215 45.100 -0.394 0.000 0.632 373 G HN 1.169 nan 8.290 nan 0.000 0.533 374 S N -0.271 115.377 115.700 -0.087 0.000 2.612 374 S HA 0.385 4.858 4.470 0.004 0.000 0.253 374 S C 1.394 175.924 174.600 -0.116 0.000 1.346 374 S CA 0.810 58.974 58.200 -0.061 0.000 0.976 374 S CB 1.236 64.441 63.200 0.008 0.000 0.949 374 S HN 0.395 nan 8.310 nan 0.000 0.584 375 K N 0.045 120.398 120.400 -0.078 0.000 2.167 375 K HA 0.006 4.328 4.320 0.004 0.000 0.203 375 K C 2.255 178.801 176.600 -0.090 0.000 1.052 375 K CA 0.940 57.174 56.287 -0.089 0.000 0.956 375 K CB -0.789 31.679 32.500 -0.052 0.000 0.735 375 K HN 0.737 nan 8.250 nan 0.000 0.451 376 A N 0.917 123.708 122.820 -0.048 0.000 1.933 376 A HA -0.215 4.108 4.320 0.004 0.000 0.218 376 A C 2.008 179.470 177.584 -0.204 0.000 1.175 376 A CA 1.705 53.740 52.037 -0.003 0.000 0.628 376 A CB -0.794 18.296 19.000 0.150 0.000 0.814 376 A HN 0.440 nan 8.150 nan 0.000 0.444 377 H N -0.812 117.870 119.070 -0.646 0.000 2.276 377 H HA -0.063 4.495 4.556 0.004 0.000 0.301 377 H C 1.896 176.847 175.328 -0.628 0.000 1.073 377 H CA 2.243 57.553 56.048 -1.230 0.000 1.311 377 H CB -0.462 28.714 29.762 -0.978 0.000 1.379 377 H HN 0.288 nan 8.280 nan 0.000 0.494 378 M N 0.864 120.207 119.600 -0.428 0.000 2.082 378 M HA -0.156 4.327 4.480 0.004 0.000 0.258 378 M C 1.746 177.926 176.300 -0.201 0.000 1.069 378 M CA 1.751 56.831 55.300 -0.368 0.000 1.102 378 M CB -0.592 31.835 32.600 -0.287 0.000 1.336 378 M HN 0.296 nan 8.290 nan 0.000 0.404 379 D N -1.263 119.053 120.400 -0.140 0.000 2.144 379 D HA -0.159 4.483 4.640 0.004 0.000 0.199 379 D C 2.112 178.390 176.300 -0.036 0.000 0.984 379 D CA 0.946 54.903 54.000 -0.072 0.000 0.834 379 D CB -0.327 40.448 40.800 -0.041 0.000 0.955 379 D HN 0.173 nan 8.370 nan 0.000 0.465 380 R N 1.018 121.499 120.500 -0.032 0.000 2.073 380 R HA -0.015 4.327 4.340 0.004 0.000 0.234 380 R C 2.344 178.673 176.300 0.048 0.000 1.134 380 R CA 0.897 57.025 56.100 0.046 0.000 0.952 380 R CB -0.884 29.491 30.300 0.125 0.000 0.850 380 R HN 0.179 nan 8.270 nan 0.000 0.433 381 L N 0.182 121.414 121.223 0.015 0.000 2.042 381 L HA -0.160 4.183 4.340 0.004 0.000 0.210 381 L C 2.559 179.486 176.870 0.095 0.000 1.076 381 L CA 2.029 56.916 54.840 0.077 0.000 0.749 381 L CB -0.586 41.479 42.059 0.010 0.000 0.893 381 L HN 0.404 nan 8.230 nan 0.000 0.432 382 E N 0.312 120.513 120.200 0.002 0.000 2.051 382 E HA -0.290 4.062 4.350 0.004 0.000 0.192 382 E C 2.106 178.690 176.600 -0.027 0.000 0.991 382 E CA 1.470 57.849 56.400 -0.034 0.000 0.799 382 E CB 0.035 29.703 29.700 -0.054 0.000 0.748 382 E HN 0.422 nan 8.360 nan 0.000 0.449 383 E N -0.192 120.008 120.200 -0.000 0.000 2.058 383 E HA -0.196 4.157 4.350 0.004 0.000 0.194 383 E C 2.125 178.738 176.600 0.020 0.000 0.997 383 E CA 1.563 57.972 56.400 0.015 0.000 0.801 383 E CB 0.082 29.806 29.700 0.040 0.000 0.746 383 E HN 0.164 nan 8.360 nan 0.000 0.450 384 V N 1.402 121.335 119.914 0.031 0.000 2.261 384 V HA -0.289 3.833 4.120 0.004 0.000 0.246 384 V C 2.321 178.402 176.094 -0.022 0.000 1.047 384 V CA 2.165 64.455 62.300 -0.017 0.000 1.015 384 V CB -0.880 30.870 31.823 -0.121 0.000 0.642 384 V HN 0.383 nan 8.190 nan 0.000 0.446 385 N N 0.125 118.816 118.700 -0.016 0.000 2.061 385 N HA -0.217 4.525 4.740 0.004 0.000 0.193 385 N C 1.779 177.158 175.510 -0.217 0.000 1.030 385 N CA 1.779 54.627 53.050 -0.336 0.000 0.856 385 N CB -0.183 37.816 38.487 -0.813 0.000 1.023 385 N HN 0.449 nan 8.380 nan 0.000 0.424 386 K N 0.253 120.572 120.400 -0.134 0.000 1.991 386 K HA -0.213 4.110 4.320 0.004 0.000 0.212 386 K C 2.007 178.584 176.600 -0.039 0.000 1.049 386 K CA 1.633 57.869 56.287 -0.085 0.000 0.932 386 K CB -0.302 32.167 32.500 -0.052 0.000 0.717 386 K HN 0.344 nan 8.250 nan 0.000 0.441 387 E N 0.943 121.143 120.200 0.000 0.000 2.070 387 E HA -0.232 4.120 4.350 0.004 0.000 0.197 387 E C 2.011 178.646 176.600 0.059 0.000 1.004 387 E CA 1.367 57.795 56.400 0.047 0.000 0.805 387 E CB -0.063 29.698 29.700 0.102 0.000 0.744 387 E HN 0.240 nan 8.360 nan 0.000 0.451 388 I N 0.516 121.119 120.570 0.055 0.000 2.099 388 I HA -0.291 3.882 4.170 0.004 0.000 0.239 388 I C 2.640 178.773 176.117 0.028 0.000 1.066 388 I CA 1.601 62.946 61.300 0.075 0.000 1.324 388 I CB -0.394 37.651 38.000 0.075 0.000 1.037 388 I HN 0.185 nan 8.210 nan 0.000 0.401 389 E N 1.259 121.443 120.200 -0.027 0.000 2.070 389 E HA -0.254 4.098 4.350 0.004 0.000 0.197 389 E C 2.173 178.765 176.600 -0.013 0.000 1.004 389 E CA 2.306 58.684 56.400 -0.036 0.000 0.805 389 E CB -0.172 29.481 29.700 -0.078 0.000 0.744 389 E HN 0.533 nan 8.360 nan 0.000 0.451 390 S N -1.930 113.765 115.700 -0.008 0.000 2.461 390 S HA -0.056 4.416 4.470 0.004 0.000 0.228 390 S C 1.804 176.413 174.600 0.015 0.000 1.005 390 S CA 1.203 59.403 58.200 0.001 0.000 0.942 390 S CB -0.190 63.010 63.200 -0.001 0.000 0.776 390 S HN 0.379 nan 8.310 nan 0.000 0.514 391 T N -3.804 110.767 114.554 0.029 0.000 3.058 391 T HA 0.432 4.784 4.350 0.004 0.000 0.278 391 T C 0.786 175.512 174.700 0.044 0.000 0.974 391 T CA 0.503 62.624 62.100 0.036 0.000 0.893 391 T CB -0.020 68.875 68.868 0.045 0.000 1.138 391 T HN 0.277 nan 8.240 nan 0.000 0.529 392 S N -0.495 115.234 115.700 0.049 0.000 2.206 392 S HA -0.197 4.275 4.470 0.004 0.000 0.241 392 S C 0.554 175.207 174.600 0.088 0.000 1.163 392 S CA 1.870 60.104 58.200 0.056 0.000 1.532 392 S CB -1.831 61.393 63.200 0.041 0.000 1.946 392 S HN 0.952 nan 8.310 nan 0.000 0.590 393 T N -0.566 114.050 114.554 0.105 0.000 2.572 393 T HA 0.743 5.095 4.350 0.004 0.000 0.244 393 T C -1.826 173.042 174.700 0.280 0.000 0.860 393 T CA 0.219 62.406 62.100 0.144 0.000 1.125 393 T CB 1.472 70.358 68.868 0.031 0.000 1.491 393 T HN 0.924 nan 8.240 nan 0.000 0.532 394 Y N -0.460 119.853 120.300 0.021 0.000 2.598 394 Y HA 0.581 5.134 4.550 0.004 0.000 0.333 394 Y C -1.679 174.244 175.900 0.037 0.000 1.196 394 Y CA -1.307 56.818 58.100 0.041 0.000 1.145 394 Y CB 0.529 39.034 38.460 0.076 0.000 1.349 394 Y HN 0.363 nan 8.280 nan 0.000 0.469 395 Q N 3.817 123.664 119.800 0.078 0.000 2.241 395 Q HA 0.503 4.845 4.340 0.004 0.000 0.254 395 Q C -0.679 175.368 176.000 0.078 0.000 0.917 395 Q CA -0.707 55.095 55.803 -0.003 0.000 0.919 395 Q CB 2.485 31.248 28.738 0.042 0.000 1.237 395 Q HN 0.830 nan 8.270 nan 0.000 0.434 396 L N 1.925 123.159 121.223 0.017 0.000 2.350 396 L HA 0.303 4.645 4.340 0.004 0.000 0.275 396 L C 0.656 177.565 176.870 0.066 0.000 1.099 396 L CA -0.395 54.500 54.840 0.092 0.000 0.808 396 L CB 0.612 42.706 42.059 0.058 0.000 1.149 396 L HN 0.306 nan 8.230 nan 0.000 0.442 397 K N 1.437 121.874 120.400 0.063 0.000 2.295 397 K HA 0.024 4.347 4.320 0.004 0.000 0.270 397 K C 0.277 176.866 176.600 -0.019 0.000 1.011 397 K CA -0.590 55.708 56.287 0.019 0.000 0.953 397 K CB 0.801 33.303 32.500 0.003 0.000 0.956 397 K HN 0.462 nan 8.250 nan 0.000 0.477 398 D N 0.794 121.184 120.400 -0.017 0.000 2.149 398 D HA -0.217 4.425 4.640 0.004 0.000 0.194 398 D C 1.825 178.101 176.300 -0.040 0.000 1.001 398 D CA 2.211 56.192 54.000 -0.031 0.000 0.849 398 D CB -0.363 40.426 40.800 -0.019 0.000 0.939 398 D HN 0.756 nan 8.370 nan 0.000 0.449 399 T N -1.236 113.290 114.554 -0.046 0.000 2.788 399 T HA -0.154 4.198 4.350 0.004 0.000 0.268 399 T C 1.725 176.345 174.700 -0.134 0.000 1.044 399 T CA 1.225 63.298 62.100 -0.045 0.000 1.139 399 T CB -0.393 68.464 68.868 -0.020 0.000 0.867 399 T HN 0.279 nan 8.240 nan 0.000 0.454 400 E N 0.901 120.937 120.200 -0.274 0.000 2.107 400 E HA 0.054 4.406 4.350 0.004 0.000 0.191 400 E C 2.135 178.793 176.600 0.098 0.000 0.982 400 E CA 0.724 56.969 56.400 -0.259 0.000 0.809 400 E CB -0.296 29.310 29.700 -0.157 0.000 0.756 400 E HN 0.309 nan 8.360 nan 0.000 0.459 401 L N 1.256 122.479 121.223 -0.001 0.000 2.046 401 L HA -0.153 4.189 4.340 0.004 0.000 0.208 401 L C 2.095 178.936 176.870 -0.049 0.000 1.077 401 L CA 1.501 56.295 54.840 -0.076 0.000 0.747 401 L CB -0.133 41.840 42.059 -0.144 0.000 0.896 401 L HN 0.101 nan 8.230 nan 0.000 0.432 402 I N -1.811 118.759 120.570 -0.000 0.000 2.315 402 I HA -0.314 3.858 4.170 0.004 0.000 0.248 402 I C 2.316 178.521 176.117 0.146 0.000 1.117 402 I CA 1.410 62.727 61.300 0.028 0.000 1.404 402 I CB -0.423 37.593 38.000 0.025 0.000 1.071 402 I HN 0.351 nan 8.210 nan 0.000 0.419 403 Y N 1.649 122.020 120.300 0.118 0.000 2.200 403 Y HA -0.113 4.439 4.550 0.004 0.000 0.290 403 Y C 2.396 178.501 175.900 0.341 0.000 1.137 403 Y CA 1.549 59.815 58.100 0.277 0.000 1.163 403 Y CB -0.698 37.921 38.460 0.264 0.000 0.988 403 Y HN 0.055 nan 8.280 nan 0.000 0.518 404 G N 0.032 109.001 108.800 0.282 0.000 2.421 404 G HA2 -0.279 3.683 3.960 0.004 0.000 0.216 404 G HA3 -0.279 3.683 3.960 0.004 0.000 0.216 404 G C 1.832 176.691 174.900 -0.069 0.000 1.171 404 G CA 1.072 46.218 45.100 0.077 0.000 0.775 404 G HN 0.602 nan 8.290 nan 0.000 0.543 405 A N 0.848 123.621 122.820 -0.078 0.000 1.883 405 A HA -0.046 4.277 4.320 0.004 0.000 0.217 405 A C 2.309 179.938 177.584 0.076 0.000 1.186 405 A CA 2.053 54.047 52.037 -0.071 0.000 0.624 405 A CB -0.402 18.563 19.000 -0.058 0.000 0.822 405 A HN 0.379 nan 8.150 nan 0.000 0.444 406 K N -1.262 119.220 120.400 0.135 0.000 2.097 406 K HA -0.138 4.184 4.320 0.004 0.000 0.206 406 K C 1.944 178.618 176.600 0.124 0.000 1.049 406 K CA 1.406 57.848 56.287 0.259 0.000 0.933 406 K CB -0.302 32.359 32.500 0.268 0.000 0.717 406 K HN 0.642 nan 8.250 nan 0.000 0.442 407 H N -0.336 118.682 119.070 -0.086 0.000 2.470 407 H HA 0.050 4.608 4.556 0.004 0.000 0.289 407 H C 2.056 177.260 175.328 -0.208 0.000 1.033 407 H CA 0.973 56.851 56.048 -0.283 0.000 1.331 407 H CB 0.240 29.746 29.762 -0.427 0.000 1.414 407 H HN 0.231 nan 8.280 nan 0.000 0.545 408 A N 1.329 124.084 122.820 -0.108 0.000 1.877 408 A HA -0.198 4.124 4.320 0.004 0.000 0.216 408 A C 2.223 179.847 177.584 0.068 0.000 1.186 408 A CA 1.348 53.233 52.037 -0.252 0.000 0.620 408 A CB -0.954 17.533 19.000 -0.855 0.000 0.822 408 A HN 0.509 nan 8.150 nan 0.000 0.443 409 W N 0.990 122.314 121.300 0.040 0.000 2.355 409 W HA -0.148 4.514 4.660 0.004 0.000 0.309 409 W C 2.354 178.814 176.519 -0.097 0.000 1.206 409 W CA 1.628 59.003 57.345 0.051 0.000 1.284 409 W CB -0.753 28.724 29.460 0.028 0.000 1.145 409 W HN 0.381 nan 8.180 nan 0.000 0.502 410 R N 0.322 120.698 120.500 -0.207 0.000 2.139 410 R HA -0.187 4.156 4.340 0.004 0.000 0.243 410 R C 1.409 177.477 176.300 -0.387 0.000 1.145 410 R CA 1.825 57.519 56.100 -0.678 0.000 0.976 410 R CB -0.472 28.942 30.300 -1.477 0.000 0.866 410 R HN 0.121 nan 8.270 nan 0.000 0.449 411 N N 0.015 118.589 118.700 -0.211 0.000 2.336 411 N HA 0.045 4.788 4.740 0.004 0.000 0.189 411 N C -0.463 175.001 175.510 -0.077 0.000 1.113 411 N CA 0.515 53.478 53.050 -0.143 0.000 0.858 411 N CB 0.783 39.202 38.487 -0.112 0.000 0.970 411 N HN 0.132 nan 8.380 nan 0.000 0.471 412 A N 1.273 124.097 122.820 0.007 0.000 2.545 412 A HA 0.160 4.482 4.320 0.004 0.000 0.297 412 A C 1.411 178.985 177.584 -0.017 0.000 1.340 412 A CA -0.202 51.845 52.037 0.017 0.000 1.016 412 A CB -0.189 18.869 19.000 0.097 0.000 1.122 412 A HN 0.273 nan 8.150 nan 0.000 0.537 413 S N 2.662 118.315 115.700 -0.079 0.000 2.500 413 S HA -0.142 4.331 4.470 0.004 0.000 0.239 413 S C 1.388 175.950 174.600 -0.063 0.000 0.989 413 S CA 1.077 59.233 58.200 -0.074 0.000 0.951 413 S CB -0.184 62.943 63.200 -0.122 0.000 0.759 413 S HN 0.762 nan 8.310 nan 0.000 0.523 414 R N -0.530 119.907 120.500 -0.105 0.000 2.334 414 R HA 0.288 4.631 4.340 0.004 0.000 0.216 414 R C 0.022 176.350 176.300 0.047 0.000 0.905 414 R CA -0.072 55.992 56.100 -0.060 0.000 1.064 414 R CB 0.015 30.093 30.300 -0.369 0.000 1.046 414 R HN 0.410 nan 8.270 nan 0.000 0.508 415 C N 0.594 119.899 119.300 0.009 0.000 2.285 415 C HA 0.249 4.712 4.460 0.004 0.000 0.335 415 C C 1.779 176.727 174.990 -0.071 0.000 1.267 415 C CA -0.614 58.426 59.018 0.036 0.000 1.762 415 C CB 0.823 28.645 27.740 0.137 0.000 2.365 415 C HN 0.266 nan 8.230 nan 0.000 0.527 416 V N 5.839 125.670 119.914 -0.139 0.000 3.608 416 V HA 0.254 4.377 4.120 0.004 0.000 0.269 416 V C 1.691 177.806 176.094 0.036 0.000 1.245 416 V CA 1.822 63.922 62.300 -0.333 0.000 1.138 416 V CB 0.034 31.676 31.823 -0.302 0.000 0.841 416 V HN 1.072 nan 8.190 nan 0.000 0.451 417 G N -0.574 108.285 108.800 0.098 0.000 3.371 417 G HA2 0.059 4.022 3.960 0.004 0.000 0.248 417 G HA3 0.059 4.022 3.960 0.004 0.000 0.248 417 G C 1.203 176.161 174.900 0.096 0.000 1.161 417 G CA -0.333 44.839 45.100 0.120 0.000 0.796 417 G HN 0.419 nan 8.290 nan 0.000 0.539 418 R N -0.131 120.392 120.500 0.038 0.000 2.341 418 R HA 0.060 4.402 4.340 0.004 0.000 0.213 418 R C 2.010 177.847 176.300 -0.771 0.000 1.082 418 R CA 0.282 56.158 56.100 -0.374 0.000 1.017 418 R CB -0.186 29.991 30.300 -0.206 0.000 0.860 418 R HN 0.462 nan 8.270 nan 0.000 0.473 419 I N 0.934 121.135 120.570 -0.615 0.000 2.700 419 I HA -0.246 3.926 4.170 0.004 0.000 0.261 419 I C 1.193 177.134 176.117 -0.293 0.000 1.219 419 I CA 1.297 62.316 61.300 -0.467 0.000 1.463 419 I CB 0.153 38.097 38.000 -0.093 0.000 1.092 419 I HN 0.213 nan 8.210 nan 0.000 0.452 420 Q N 0.432 120.029 119.800 -0.338 0.000 2.360 420 Q HA -0.086 4.257 4.340 0.004 0.000 0.202 420 Q C 1.613 177.113 176.000 -0.832 0.000 0.915 420 Q CA 0.296 55.895 55.803 -0.340 0.000 0.943 420 Q CB -0.169 28.534 28.738 -0.058 0.000 1.064 420 Q HN 0.780 nan 8.270 nan 0.000 0.511 421 W N 1.579 122.045 121.300 -1.390 0.000 2.305 421 W HA -0.256 4.406 4.660 0.004 0.000 0.308 421 W C 1.398 177.484 176.519 -0.721 0.000 1.226 421 W CA 1.673 57.984 57.345 -1.722 0.000 1.253 421 W CB -1.229 27.450 29.460 -1.302 0.000 1.146 421 W HN 0.149 nan 8.180 nan 0.000 0.507 422 S N 1.238 115.919 115.700 -1.699 0.000 2.402 422 S HA -0.106 4.366 4.470 0.004 0.000 0.229 422 S C 0.891 175.134 174.600 -0.594 0.000 1.021 422 S CA 0.874 58.213 58.200 -1.435 0.000 0.974 422 S CB -0.582 61.779 63.200 -1.400 0.000 0.800 422 S HN 0.311 nan 8.310 nan 0.000 0.484 423 K N 1.664 121.828 120.400 -0.394 0.000 2.180 423 K HA 0.497 4.819 4.320 0.004 0.000 0.250 423 K C -1.159 175.468 176.600 0.046 0.000 1.135 423 K CA -0.281 55.927 56.287 -0.131 0.000 1.037 423 K CB 0.513 32.979 32.500 -0.056 0.000 1.624 423 K HN 0.218 nan 8.250 nan 0.000 0.382 424 L N 1.557 122.809 121.223 0.048 0.000 2.409 424 L HA 0.291 4.633 4.340 0.004 0.000 0.272 424 L C -1.112 175.741 176.870 -0.029 0.000 0.980 424 L CA -0.644 54.280 54.840 0.141 0.000 0.826 424 L CB 1.896 44.137 42.059 0.303 0.000 1.268 424 L HN 0.287 nan 8.230 nan 0.000 0.407 425 Q N 3.361 123.102 119.800 -0.099 0.000 2.307 425 Q HA 0.479 4.822 4.340 0.004 0.000 0.259 425 Q C -1.477 174.167 176.000 -0.593 0.000 0.998 425 Q CA -0.072 55.504 55.803 -0.378 0.000 0.923 425 Q CB 0.989 29.450 28.738 -0.460 0.000 1.196 425 Q HN 0.546 nan 8.270 nan 0.000 0.416 426 V N 6.000 125.584 119.914 -0.550 0.000 2.370 426 V HA 0.404 4.526 4.120 0.004 0.000 0.279 426 V C -0.607 175.126 176.094 -0.602 0.000 1.029 426 V CA -0.525 61.500 62.300 -0.457 0.000 0.870 426 V CB 0.382 32.063 31.823 -0.237 0.000 0.984 426 V HN 0.612 nan 8.190 nan 0.000 0.451 427 F N 2.572 122.394 119.950 -0.213 0.000 2.388 427 F HA 0.362 4.891 4.527 0.004 0.000 0.358 427 F C 0.502 176.151 175.800 -0.252 0.000 1.122 427 F CA -1.163 56.712 58.000 -0.209 0.000 1.056 427 F CB 1.146 40.026 39.000 -0.200 0.000 1.155 427 F HN 0.432 nan 8.300 nan 0.000 0.461 428 D N 3.382 123.762 120.400 -0.034 0.000 2.402 428 D HA 0.273 4.915 4.640 0.004 0.000 0.235 428 D C 0.361 176.516 176.300 -0.241 0.000 1.226 428 D CA 0.197 54.110 54.000 -0.144 0.000 0.918 428 D CB 1.015 41.769 40.800 -0.078 0.000 1.043 428 D HN 0.621 nan 8.370 nan 0.000 0.506 429 A N 4.586 127.078 122.820 -0.547 0.000 2.577 429 A HA 0.126 4.448 4.320 0.004 0.000 0.280 429 A C 1.751 179.059 177.584 -0.460 0.000 1.331 429 A CA -0.333 51.126 52.037 -0.964 0.000 0.935 429 A CB -0.048 17.867 19.000 -1.807 0.000 1.082 429 A HN 0.519 nan 8.150 nan 0.000 0.525 430 R N 0.426 120.781 120.500 -0.242 0.000 2.285 430 R HA -0.104 4.238 4.340 0.004 0.000 0.213 430 R C 0.644 176.907 176.300 -0.062 0.000 1.068 430 R CA 1.304 57.326 56.100 -0.130 0.000 1.004 430 R CB 0.005 30.269 30.300 -0.060 0.000 0.873 430 R HN 0.699 nan 8.270 nan 0.000 0.467 431 D N -1.052 119.351 120.400 0.006 0.000 2.339 431 D HA -0.048 4.594 4.640 0.004 0.000 0.217 431 D C 0.288 176.684 176.300 0.161 0.000 1.050 431 D CA -0.274 53.776 54.000 0.084 0.000 0.856 431 D CB -0.418 40.449 40.800 0.112 0.000 0.922 431 D HN -0.013 nan 8.370 nan 0.000 0.518 432 C N 1.286 120.695 119.300 0.181 0.000 2.644 432 C HA 0.457 4.919 4.460 0.004 0.000 0.417 432 C C 1.804 177.018 174.990 0.374 0.000 1.304 432 C CA 0.786 60.011 59.018 0.344 0.000 2.035 432 C CB -0.070 27.938 27.740 0.446 0.000 2.673 432 C HN 0.575 nan 8.230 nan 0.000 0.602 433 T N 0.532 115.321 114.554 0.391 0.000 2.986 433 T HA 0.264 4.616 4.350 0.004 0.000 0.264 433 T C 0.305 175.159 174.700 0.257 0.000 0.964 433 T CA 0.604 62.937 62.100 0.388 0.000 0.895 433 T CB -0.130 68.878 68.868 0.234 0.000 1.163 433 T HN 0.910 nan 8.240 nan 0.000 0.517 434 T N -1.905 112.791 114.554 0.237 0.000 2.887 434 T HA 0.812 5.164 4.350 0.004 0.000 0.292 434 T C 1.433 176.210 174.700 0.128 0.000 1.087 434 T CA -0.181 62.004 62.100 0.143 0.000 1.009 434 T CB 1.438 70.408 68.868 0.170 0.000 1.203 434 T HN 0.086 nan 8.240 nan 0.000 0.518 435 A N 0.272 123.151 122.820 0.097 0.000 1.877 435 A HA -0.037 4.285 4.320 0.004 0.000 0.216 435 A C 2.016 179.552 177.584 -0.079 0.000 1.186 435 A CA 1.971 54.035 52.037 0.046 0.000 0.620 435 A CB -1.606 17.505 19.000 0.186 0.000 0.822 435 A HN 1.018 nan 8.150 nan 0.000 0.443 436 H N -0.664 118.439 119.070 0.054 0.000 2.352 436 H HA -0.063 4.495 4.556 0.004 0.000 0.299 436 H C 2.352 177.670 175.328 -0.018 0.000 1.097 436 H CA 1.736 57.762 56.048 -0.037 0.000 1.311 436 H CB -0.343 29.517 29.762 0.163 0.000 1.377 436 H HN 0.494 nan 8.280 nan 0.000 0.504 437 G N -0.171 108.748 108.800 0.198 0.000 2.422 437 G HA2 -0.259 3.703 3.960 0.004 0.000 0.218 437 G HA3 -0.259 3.703 3.960 0.004 0.000 0.218 437 G C 1.594 176.665 174.900 0.285 0.000 1.146 437 G CA 0.998 46.227 45.100 0.214 0.000 0.769 437 G HN 0.309 nan 8.290 nan 0.000 0.547 438 M N -0.633 119.074 119.600 0.178 0.000 2.175 438 M HA 0.117 4.600 4.480 0.004 0.000 0.264 438 M C 2.250 178.607 176.300 0.095 0.000 1.063 438 M CA 0.922 56.296 55.300 0.123 0.000 1.119 438 M CB -0.290 32.138 32.600 -0.288 0.000 1.377 438 M HN 0.306 nan 8.290 nan 0.000 0.415 439 F N 1.283 121.044 119.950 -0.315 0.000 2.102 439 F HA -0.272 4.257 4.527 0.004 0.000 0.298 439 F C 2.111 177.813 175.800 -0.162 0.000 1.105 439 F CA 1.884 59.627 58.000 -0.429 0.000 1.239 439 F CB -0.192 38.177 39.000 -1.050 0.000 0.991 439 F HN 0.160 nan 8.300 nan 0.000 0.474 440 N N -0.500 118.056 118.700 -0.241 0.000 2.120 440 N HA -0.254 4.488 4.740 0.004 0.000 0.188 440 N C 1.801 177.163 175.510 -0.246 0.000 1.024 440 N CA 1.937 54.802 53.050 -0.307 0.000 0.852 440 N CB -0.680 37.701 38.487 -0.177 0.000 1.003 440 N HN 0.486 nan 8.380 nan 0.000 0.424 441 Y N 0.316 120.575 120.300 -0.067 0.000 2.181 441 Y HA -0.068 4.484 4.550 0.004 0.000 0.288 441 Y C 2.102 177.974 175.900 -0.046 0.000 1.146 441 Y CA 1.107 59.196 58.100 -0.019 0.000 1.164 441 Y CB -0.035 38.540 38.460 0.191 0.000 0.982 441 Y HN 0.128 nan 8.280 nan 0.000 0.515 442 I N -1.715 118.942 120.570 0.145 0.000 2.252 442 I HA -0.330 3.842 4.170 0.004 0.000 0.245 442 I C 2.319 178.382 176.117 -0.091 0.000 1.102 442 I CA 0.704 62.031 61.300 0.045 0.000 1.385 442 I CB -0.534 37.481 38.000 0.026 0.000 1.064 442 I HN 0.310 nan 8.210 nan 0.000 0.414 443 C N 1.026 120.160 119.300 -0.276 0.000 2.413 443 C HA -0.161 4.302 4.460 0.004 0.000 0.276 443 C C 2.650 177.545 174.990 -0.157 0.000 1.248 443 C CA 1.001 59.841 59.018 -0.297 0.000 1.742 443 C CB -1.383 26.047 27.740 -0.518 0.000 2.017 443 C HN 0.555 nan 8.230 nan 0.000 0.481 444 N N -0.339 118.258 118.700 -0.172 0.000 2.166 444 N HA -0.135 4.607 4.740 0.004 0.000 0.186 444 N C 1.449 176.879 175.510 -0.133 0.000 1.019 444 N CA 1.350 54.294 53.050 -0.177 0.000 0.856 444 N CB -0.793 37.524 38.487 -0.284 0.000 0.993 444 N HN 0.767 nan 8.380 nan 0.000 0.426 445 H N 0.377 119.322 119.070 -0.207 0.000 2.321 445 H HA 0.001 4.559 4.556 0.004 0.000 0.300 445 H C 1.883 177.247 175.328 0.059 0.000 1.087 445 H CA 1.334 57.330 56.048 -0.088 0.000 1.319 445 H CB 0.169 29.930 29.762 -0.001 0.000 1.379 445 H HN -0.118 nan 8.280 nan 0.000 0.501 446 V N 0.987 121.035 119.914 0.223 0.000 2.332 446 V HA -0.255 3.867 4.120 0.004 0.000 0.248 446 V C 2.484 178.657 176.094 0.131 0.000 1.055 446 V CA 2.246 64.635 62.300 0.149 0.000 1.038 446 V CB -0.498 31.337 31.823 0.021 0.000 0.651 446 V HN 0.412 nan 8.190 nan 0.000 0.450 447 K N -0.916 119.534 120.400 0.083 0.000 2.025 447 K HA -0.224 4.098 4.320 0.004 0.000 0.207 447 K C 2.269 178.927 176.600 0.096 0.000 1.049 447 K CA 1.870 58.194 56.287 0.061 0.000 0.933 447 K CB -0.385 32.127 32.500 0.020 0.000 0.714 447 K HN 0.508 nan 8.250 nan 0.000 0.438 448 Y N 0.788 121.103 120.300 0.024 0.000 2.097 448 Y HA -0.242 4.310 4.550 0.004 0.000 0.282 448 Y C 2.006 177.977 175.900 0.117 0.000 1.152 448 Y CA 1.982 60.124 58.100 0.069 0.000 1.136 448 Y CB -0.575 37.940 38.460 0.093 0.000 0.975 448 Y HN 0.157 nan 8.280 nan 0.000 0.498 449 A N -0.591 122.385 122.820 0.260 0.000 1.908 449 A HA -0.192 4.130 4.320 0.004 0.000 0.218 449 A C 2.217 179.857 177.584 0.092 0.000 1.181 449 A CA 2.330 54.483 52.037 0.194 0.000 0.627 449 A CB -1.388 17.832 19.000 0.367 0.000 0.818 449 A HN 0.556 nan 8.150 nan 0.000 0.445 450 T N -0.605 114.008 114.554 0.097 0.000 2.708 450 T HA -0.134 4.219 4.350 0.004 0.000 0.266 450 T C 1.053 175.757 174.700 0.007 0.000 1.037 450 T CA 1.178 63.322 62.100 0.072 0.000 1.146 450 T CB -0.504 68.406 68.868 0.070 0.000 0.865 450 T HN 0.757 nan 8.240 nan 0.000 0.435 451 N N 0.670 119.345 118.700 -0.041 0.000 2.727 451 N HA -0.267 4.475 4.740 0.004 0.000 0.249 451 N C -0.446 175.036 175.510 -0.046 0.000 1.048 451 N CA 0.572 53.574 53.050 -0.080 0.000 0.714 451 N CB -0.660 37.740 38.487 -0.144 0.000 0.959 451 N HN 0.468 nan 8.380 nan 0.000 0.544 452 K N -2.860 117.526 120.400 -0.024 0.000 3.341 452 K HA -0.250 4.072 4.320 0.004 0.000 0.305 452 K C 0.895 177.478 176.600 -0.028 0.000 1.270 452 K CA 1.009 57.283 56.287 -0.023 0.000 0.897 452 K CB -1.709 30.774 32.500 -0.028 0.000 1.264 452 K HN 0.840 nan 8.250 nan 0.000 0.468 453 G N 0.603 109.392 108.800 -0.018 0.000 2.316 453 G HA2 -0.282 3.680 3.960 0.004 0.000 0.203 453 G HA3 -0.282 3.680 3.960 0.004 0.000 0.203 453 G C -0.223 174.662 174.900 -0.024 0.000 0.999 453 G CA 0.049 45.137 45.100 -0.020 0.000 0.649 453 G HN 0.403 nan 8.290 nan 0.000 0.489 454 N N 1.564 120.238 118.700 -0.044 0.000 2.719 454 N HA 0.472 5.214 4.740 0.004 0.000 0.243 454 N C 0.620 176.098 175.510 -0.054 0.000 1.104 454 N CA -0.536 52.469 53.050 -0.075 0.000 0.981 454 N CB -0.058 38.380 38.487 -0.081 0.000 1.290 454 N HN 0.296 nan 8.380 nan 0.000 0.513 455 L N 2.512 123.727 121.223 -0.013 0.000 2.485 455 L HA 0.206 4.548 4.340 0.004 0.000 0.275 455 L C 0.579 177.561 176.870 0.187 0.000 1.207 455 L CA 0.218 55.130 54.840 0.120 0.000 0.855 455 L CB 0.356 42.587 42.059 0.286 0.000 1.114 455 L HN 0.414 nan 8.230 nan 0.000 0.485 456 R N 1.409 122.036 120.500 0.212 0.000 2.561 456 R HA 0.307 4.649 4.340 0.004 0.000 0.297 456 R C -0.431 176.053 176.300 0.307 0.000 0.969 456 R CA -0.578 55.673 56.100 0.252 0.000 0.879 456 R CB 2.149 32.456 30.300 0.012 0.000 1.178 456 R HN 0.777 nan 8.270 nan 0.000 0.445 457 S N 1.553 117.436 115.700 0.305 0.000 2.572 457 S HA 0.646 5.118 4.470 0.004 0.000 0.279 457 S C 0.017 174.688 174.600 0.118 0.000 1.341 457 S CA -0.390 57.882 58.200 0.120 0.000 1.043 457 S CB 1.464 64.658 63.200 -0.009 0.000 0.887 457 S HN 0.750 nan 8.310 nan 0.000 0.516 458 A N 2.181 125.024 122.820 0.039 0.000 2.601 458 A HA 0.781 5.103 4.320 0.004 0.000 0.291 458 A C -1.237 176.328 177.584 -0.033 0.000 1.075 458 A CA -0.813 51.175 52.037 -0.082 0.000 0.671 458 A CB 1.035 19.969 19.000 -0.110 0.000 1.277 458 A HN 1.375 nan 8.150 nan 0.000 0.417 459 I N 0.301 120.833 120.570 -0.063 0.000 2.752 459 I HA 0.649 4.821 4.170 0.004 0.000 0.295 459 I C -1.154 175.031 176.117 0.114 0.000 1.219 459 I CA -0.106 61.297 61.300 0.171 0.000 1.030 459 I CB 2.412 40.494 38.000 0.137 0.000 1.259 459 I HN 0.624 nan 8.210 nan 0.000 0.423 460 T N 7.796 122.472 114.554 0.204 0.000 2.779 460 T HA 0.585 4.937 4.350 0.004 0.000 0.280 460 T C -0.366 174.143 174.700 -0.318 0.000 0.987 460 T CA -0.245 61.824 62.100 -0.052 0.000 0.966 460 T CB 1.001 69.841 68.868 -0.046 0.000 0.933 460 T HN 0.308 nan 8.240 nan 0.000 0.442 461 I N 3.951 124.241 120.570 -0.465 0.000 2.382 461 I HA 0.401 4.573 4.170 0.004 0.000 0.285 461 I C -0.575 175.223 176.117 -0.531 0.000 1.007 461 I CA -0.701 60.343 61.300 -0.426 0.000 1.142 461 I CB 0.754 38.497 38.000 -0.429 0.000 1.289 461 I HN 0.470 nan 8.210 nan 0.000 0.453 462 F N 6.416 126.294 119.950 -0.120 0.000 2.368 462 F HA 0.435 4.964 4.527 0.004 0.000 0.315 462 F C -1.831 173.833 175.800 -0.226 0.000 1.145 462 F CA -2.367 55.487 58.000 -0.244 0.000 1.095 462 F CB -0.186 38.702 39.000 -0.185 0.000 1.286 462 F HN 0.222 nan 8.300 nan 0.000 0.530 463 P HA -0.073 nan 4.420 nan 0.000 0.263 463 P C -0.927 176.264 177.300 -0.183 0.000 1.168 463 P CA 0.145 63.032 63.100 -0.356 0.000 0.759 463 P CB 0.179 31.423 31.700 -0.761 0.000 0.782 464 Q N 3.213 122.878 119.800 -0.225 0.000 2.417 464 Q HA 0.171 4.513 4.340 0.004 0.000 0.241 464 Q C 0.211 176.054 176.000 -0.263 0.000 1.008 464 Q CA -0.647 54.823 55.803 -0.555 0.000 0.901 464 Q CB 0.819 28.976 28.738 -0.968 0.000 1.259 464 Q HN 0.338 nan 8.270 nan 0.000 0.489 465 R N 0.295 120.649 120.500 -0.243 0.000 2.643 465 R HA 0.038 4.380 4.340 0.004 0.000 0.270 465 R C 0.147 176.403 176.300 -0.073 0.000 1.061 465 R CA 0.993 57.044 56.100 -0.081 0.000 1.107 465 R CB 0.575 30.831 30.300 -0.074 0.000 0.999 465 R HN 0.994 nan 8.270 nan 0.000 0.460 466 T N -1.249 113.316 114.554 0.018 0.000 3.463 466 T HA 0.011 4.363 4.350 0.004 0.000 0.203 466 T C 0.851 175.581 174.700 0.051 0.000 0.955 466 T CA 0.175 62.293 62.100 0.029 0.000 1.230 466 T CB -0.246 68.664 68.868 0.069 0.000 1.392 466 T HN 0.720 nan 8.240 nan 0.000 0.361 467 D N 1.150 121.617 120.400 0.111 0.000 2.363 467 D HA 0.263 4.905 4.640 0.004 0.000 0.214 467 D C 1.573 177.900 176.300 0.045 0.000 1.093 467 D CA 0.575 54.627 54.000 0.086 0.000 0.837 467 D CB -0.325 40.556 40.800 0.134 0.000 0.948 467 D HN 0.952 nan 8.370 nan 0.000 0.507 468 G N 1.219 110.044 108.800 0.041 0.000 2.189 468 G HA2 -0.379 3.583 3.960 0.004 0.000 0.267 468 G HA3 -0.379 3.583 3.960 0.004 0.000 0.267 468 G C 1.020 175.900 174.900 -0.034 0.000 0.975 468 G CA 0.734 45.838 45.100 0.006 0.000 0.644 468 G HN 0.487 nan 8.290 nan 0.000 0.537 469 K N -1.018 119.331 120.400 -0.084 0.000 2.367 469 K HA 0.207 4.529 4.320 0.004 0.000 0.195 469 K C 0.626 176.957 176.600 -0.448 0.000 1.060 469 K CA 0.426 56.548 56.287 -0.276 0.000 1.022 469 K CB 0.444 32.716 32.500 -0.379 0.000 0.894 469 K HN 0.535 nan 8.250 nan 0.000 0.540 470 H N 0.728 119.822 119.070 0.039 0.000 2.502 470 H HA 0.204 4.762 4.556 0.004 0.000 0.268 470 H C -1.129 174.250 175.328 0.086 0.000 1.177 470 H CA -0.728 55.345 56.048 0.042 0.000 0.961 470 H CB 0.106 29.908 29.762 0.067 0.000 1.737 470 H HN -0.032 nan 8.280 nan 0.000 0.569 471 D N 0.444 120.915 120.400 0.118 0.000 2.382 471 D HA 0.056 4.699 4.640 0.004 0.000 0.245 471 D C -0.179 176.209 176.300 0.147 0.000 1.120 471 D CA 0.201 54.304 54.000 0.173 0.000 0.890 471 D CB 0.562 41.419 40.800 0.095 0.000 1.201 471 D HN 0.132 nan 8.370 nan 0.000 0.433 472 F N 2.264 122.243 119.950 0.049 0.000 2.408 472 F HA 0.434 4.963 4.527 0.004 0.000 0.344 472 F C 0.814 176.631 175.800 0.029 0.000 1.112 472 F CA -0.367 57.644 58.000 0.018 0.000 1.096 472 F CB 0.834 39.841 39.000 0.013 0.000 1.129 472 F HN -0.123 nan 8.300 nan 0.000 0.486 473 R N 1.824 122.417 120.500 0.155 0.000 2.698 473 R HA 0.572 4.915 4.340 0.004 0.000 0.275 473 R C -1.689 174.742 176.300 0.218 0.000 1.001 473 R CA -0.990 55.217 56.100 0.178 0.000 0.896 473 R CB 2.096 32.502 30.300 0.176 0.000 1.218 473 R HN 0.349 nan 8.270 nan 0.000 0.462 474 V N 3.036 123.059 119.914 0.183 0.000 2.311 474 V HA 0.159 4.281 4.120 0.004 0.000 0.275 474 V C 0.342 176.592 176.094 0.260 0.000 1.022 474 V CA -0.532 61.873 62.300 0.174 0.000 0.830 474 V CB 1.124 32.991 31.823 0.073 0.000 1.012 474 V HN 0.732 nan 8.190 nan 0.000 0.452 475 W N 2.335 123.665 121.300 0.049 0.000 2.425 475 W HA -0.023 4.639 4.660 0.004 0.000 0.277 475 W C 1.078 177.565 176.519 -0.054 0.000 1.231 475 W CA -0.133 57.315 57.345 0.172 0.000 1.248 475 W CB -0.691 29.031 29.460 0.436 0.000 1.117 475 W HN 0.522 nan 8.180 nan 0.000 0.568 476 N N -0.048 118.584 118.700 -0.112 0.000 2.453 476 N HA 0.018 4.760 4.740 0.004 0.000 0.253 476 N C 1.294 176.574 175.510 -0.383 0.000 1.252 476 N CA 0.887 53.515 53.050 -0.704 0.000 0.917 476 N CB 0.586 38.825 38.487 -0.414 0.000 1.117 476 N HN -0.103 nan 8.380 nan 0.000 0.442 477 S N 0.055 115.518 115.700 -0.395 0.000 2.446 477 S HA 0.027 4.499 4.470 0.004 0.000 0.225 477 S C 0.248 174.730 174.600 -0.197 0.000 1.016 477 S CA 0.437 58.514 58.200 -0.206 0.000 0.943 477 S CB 0.084 63.214 63.200 -0.117 0.000 0.786 477 S HN 0.634 nan 8.310 nan 0.000 0.508 478 Q N -0.408 119.254 119.800 -0.230 0.000 2.345 478 Q HA 0.481 4.824 4.340 0.004 0.000 0.275 478 Q C 0.132 175.976 176.000 -0.259 0.000 1.063 478 Q CA -0.491 55.177 55.803 -0.225 0.000 0.819 478 Q CB 2.094 30.742 28.738 -0.150 0.000 1.356 478 Q HN 0.108 nan 8.270 nan 0.000 0.418 479 L N 0.917 121.989 121.223 -0.251 0.000 2.079 479 L HA -0.034 4.308 4.340 0.004 0.000 0.210 479 L C 0.607 177.317 176.870 -0.268 0.000 1.081 479 L CA 1.419 56.126 54.840 -0.222 0.000 0.752 479 L CB -0.099 41.828 42.059 -0.220 0.000 0.896 479 L HN 0.510 nan 8.230 nan 0.000 0.433 480 I N -0.223 120.111 120.570 -0.393 0.000 2.418 480 I HA 0.374 4.546 4.170 0.004 0.000 0.287 480 I C -0.278 175.216 176.117 -1.039 0.000 1.008 480 I CA -0.373 60.543 61.300 -0.639 0.000 1.104 480 I CB 1.681 39.278 38.000 -0.673 0.000 1.264 480 I HN 0.078 nan 8.210 nan 0.000 0.438 481 R N 4.429 124.416 120.500 -0.857 0.000 2.629 481 R HA 0.408 4.750 4.340 0.004 0.000 0.266 481 R C -1.713 174.293 176.300 -0.489 0.000 1.051 481 R CA -0.974 54.692 56.100 -0.723 0.000 0.895 481 R CB 2.530 32.651 30.300 -0.299 0.000 1.246 481 R HN 0.423 nan 8.270 nan 0.000 0.459 482 Y N 0.684 120.933 120.300 -0.085 0.000 2.309 482 Y HA 0.367 4.919 4.550 0.004 0.000 0.327 482 Y C 1.035 176.964 175.900 0.049 0.000 1.172 482 Y CA -0.441 57.689 58.100 0.050 0.000 1.280 482 Y CB 1.196 39.773 38.460 0.194 0.000 1.234 482 Y HN 0.615 nan 8.280 nan 0.000 0.512 483 A N 1.979 124.921 122.820 0.203 0.000 2.406 483 A HA 0.558 4.880 4.320 0.004 0.000 0.243 483 A C 0.469 177.918 177.584 -0.226 0.000 1.082 483 A CA 0.308 52.319 52.037 -0.043 0.000 0.786 483 A CB -0.183 18.803 19.000 -0.023 0.000 1.029 483 A HN 0.891 nan 8.150 nan 0.000 0.495 484 G N -0.317 108.238 108.800 -0.409 0.000 2.643 484 G HA2 0.589 4.551 3.960 0.004 0.000 0.305 484 G HA3 0.589 4.551 3.960 0.004 0.000 0.305 484 G C -1.408 173.218 174.900 -0.456 0.000 1.387 484 G CA -0.313 44.588 45.100 -0.332 0.000 0.982 484 G HN 0.554 nan 8.290 nan 0.000 0.501 485 Y N 0.692 121.005 120.300 0.021 0.000 2.391 485 Y HA 0.505 5.057 4.550 0.004 0.000 0.341 485 Y C 0.359 176.251 175.900 -0.013 0.000 0.965 485 Y CA -1.042 57.064 58.100 0.010 0.000 1.067 485 Y CB 2.612 41.074 38.460 0.003 0.000 1.199 485 Y HN 0.420 nan 8.280 nan 0.000 0.450 486 K N 3.313 123.793 120.400 0.134 0.000 2.227 486 K HA 0.281 4.604 4.320 0.004 0.000 0.280 486 K C -0.607 176.026 176.600 0.055 0.000 1.041 486 K CA -0.634 55.694 56.287 0.067 0.000 0.905 486 K CB 0.679 33.202 32.500 0.038 0.000 1.068 486 K HN 0.632 nan 8.250 nan 0.000 0.470 487 Q N 4.065 123.884 119.800 0.032 0.000 2.227 487 Q HA 0.159 4.501 4.340 0.004 0.000 0.245 487 Q C -1.713 174.288 176.000 0.002 0.000 0.926 487 Q CA -2.022 53.787 55.803 0.010 0.000 0.895 487 Q CB 1.029 29.767 28.738 -0.001 0.000 1.230 487 Q HN 0.520 nan 8.270 nan 0.000 0.450 488 P HA -0.186 nan 4.420 nan 0.000 0.225 488 P C 0.604 177.900 177.300 -0.006 0.000 1.148 488 P CA 1.014 64.109 63.100 -0.007 0.000 0.779 488 P CB 0.441 32.133 31.700 -0.014 0.000 0.780 489 D N 0.019 120.414 120.400 -0.008 0.000 2.182 489 D HA -0.111 4.532 4.640 0.004 0.000 0.201 489 D C 1.756 178.054 176.300 -0.003 0.000 0.986 489 D CA 2.089 56.085 54.000 -0.007 0.000 0.847 489 D CB -0.573 40.221 40.800 -0.009 0.000 0.942 489 D HN 0.276 nan 8.370 nan 0.000 0.467 490 G N -0.903 107.897 108.800 0.000 0.000 2.238 490 G HA2 -0.236 3.727 3.960 0.004 0.000 0.217 490 G HA3 -0.236 3.727 3.960 0.004 0.000 0.217 490 G C 0.440 175.342 174.900 0.004 0.000 0.996 490 G CA 0.603 45.704 45.100 0.003 0.000 0.632 490 G HN 0.669 nan 8.290 nan 0.000 0.503 491 S N -0.053 115.647 115.700 0.001 0.000 2.645 491 S HA 0.709 5.181 4.470 0.004 0.000 0.266 491 S C -0.020 174.581 174.600 0.002 0.000 1.258 491 S CA 0.569 58.768 58.200 -0.001 0.000 0.990 491 S CB 1.925 65.122 63.200 -0.005 0.000 0.967 491 S HN 0.592 nan 8.310 nan 0.000 0.556 492 T N 2.225 116.774 114.554 -0.008 0.000 2.829 492 T HA 0.474 4.826 4.350 0.004 0.000 0.280 492 T C -0.955 173.732 174.700 -0.021 0.000 0.999 492 T CA -0.667 61.428 62.100 -0.008 0.000 0.983 492 T CB 1.087 69.937 68.868 -0.030 0.000 0.968 492 T HN 0.566 nan 8.240 nan 0.000 0.446 493 L N 3.517 124.760 121.223 0.034 0.000 2.296 493 L HA 0.655 4.997 4.340 0.004 0.000 0.286 493 L C 0.830 177.720 176.870 0.033 0.000 1.023 493 L CA 0.959 55.827 54.840 0.046 0.000 0.812 493 L CB 0.173 42.304 42.059 0.121 0.000 1.223 493 L HN 1.013 nan 8.230 nan 0.000 0.421 494 G N 5.389 114.106 108.800 -0.139 0.000 2.488 494 G HA2 -0.223 3.740 3.960 0.004 0.000 0.237 494 G HA3 -0.223 3.740 3.960 0.004 0.000 0.237 494 G C -0.451 174.132 174.900 -0.529 0.000 1.209 494 G CA -0.059 44.892 45.100 -0.248 0.000 0.929 494 G HN 0.641 nan 8.290 nan 0.000 0.578 495 D N 1.762 122.010 120.400 -0.253 0.000 2.347 495 D HA 0.520 5.162 4.640 0.004 0.000 0.235 495 D C -1.034 175.223 176.300 -0.072 0.000 1.149 495 D CA -1.768 52.138 54.000 -0.157 0.000 0.850 495 D CB 1.457 42.456 40.800 0.331 0.000 1.061 495 D HN -0.026 nan 8.370 nan 0.000 0.487 496 P HA -0.117 nan 4.420 nan 0.000 0.218 496 P C 0.970 178.289 177.300 0.033 0.000 1.148 496 P CA 1.073 64.156 63.100 -0.027 0.000 0.822 496 P CB 0.280 31.967 31.700 -0.022 0.000 0.784 497 A N -0.329 122.541 122.820 0.084 0.000 2.019 497 A HA -0.161 4.161 4.320 0.004 0.000 0.219 497 A C 1.701 179.350 177.584 0.108 0.000 1.164 497 A CA 1.529 53.634 52.037 0.113 0.000 0.644 497 A CB -0.979 18.121 19.000 0.167 0.000 0.805 497 A HN 0.179 nan 8.150 nan 0.000 0.449 498 N N -0.327 118.431 118.700 0.097 0.000 2.251 498 N HA 0.127 4.869 4.740 0.004 0.000 0.217 498 N C 1.171 176.709 175.510 0.047 0.000 1.124 498 N CA 0.245 53.355 53.050 0.100 0.000 0.843 498 N CB 0.532 39.088 38.487 0.115 0.000 1.024 498 N HN 0.221 nan 8.380 nan 0.000 0.501 499 V N 1.345 121.264 119.914 0.007 0.000 2.233 499 V HA -0.302 3.821 4.120 0.004 0.000 0.247 499 V C 2.685 178.756 176.094 -0.038 0.000 1.050 499 V CA 1.928 64.211 62.300 -0.028 0.000 1.010 499 V CB -0.441 31.376 31.823 -0.010 0.000 0.637 499 V HN 0.367 nan 8.190 nan 0.000 0.444 500 Q N -0.856 118.920 119.800 -0.040 0.000 2.030 500 Q HA -0.285 4.057 4.340 0.004 0.000 0.204 500 Q C 2.178 178.037 176.000 -0.234 0.000 0.986 500 Q CA 2.570 58.291 55.803 -0.137 0.000 0.843 500 Q CB -0.329 28.324 28.738 -0.141 0.000 0.904 500 Q HN 0.603 nan 8.270 nan 0.000 0.420 501 F N 0.949 120.706 119.950 -0.321 0.000 2.171 501 F HA -0.178 4.351 4.527 0.004 0.000 0.300 501 F C 2.100 177.804 175.800 -0.160 0.000 1.090 501 F CA 1.924 59.737 58.000 -0.311 0.000 1.293 501 F CB -0.534 38.382 39.000 -0.141 0.000 1.013 501 F HN 0.054 nan 8.300 nan 0.000 0.486 502 T N 0.368 114.839 114.554 -0.139 0.000 2.708 502 T HA -0.211 4.141 4.350 0.004 0.000 0.266 502 T C 1.714 176.359 174.700 -0.092 0.000 1.037 502 T CA 1.880 63.898 62.100 -0.136 0.000 1.146 502 T CB -0.335 68.473 68.868 -0.100 0.000 0.865 502 T HN 0.416 nan 8.240 nan 0.000 0.435 503 E N 0.735 120.879 120.200 -0.093 0.000 2.058 503 E HA -0.099 4.253 4.350 0.004 0.000 0.194 503 E C 2.208 178.741 176.600 -0.112 0.000 0.997 503 E CA 1.082 57.446 56.400 -0.060 0.000 0.801 503 E CB -0.371 29.286 29.700 -0.072 0.000 0.746 503 E HN 0.482 nan 8.360 nan 0.000 0.450 504 I N 0.919 121.356 120.570 -0.223 0.000 2.208 504 I HA -0.324 3.848 4.170 0.004 0.000 0.245 504 I C 2.469 178.464 176.117 -0.204 0.000 1.097 504 I CA 0.716 61.897 61.300 -0.199 0.000 1.363 504 I CB -0.377 37.493 38.000 -0.217 0.000 1.051 504 I HN 0.264 nan 8.210 nan 0.000 0.413 505 C N 0.763 119.859 119.300 -0.341 0.000 2.429 505 C HA -0.133 4.329 4.460 0.004 0.000 0.277 505 C C 2.749 177.777 174.990 0.063 0.000 1.262 505 C CA 0.608 59.485 59.018 -0.234 0.000 1.733 505 C CB -0.763 26.737 27.740 -0.399 0.000 2.010 505 C HN 0.425 nan 8.230 nan 0.000 0.483 506 I N 0.443 121.095 120.570 0.136 0.000 2.179 506 I HA -0.277 3.896 4.170 0.004 0.000 0.242 506 I C 2.755 178.884 176.117 0.020 0.000 1.088 506 I CA 1.763 63.139 61.300 0.125 0.000 1.357 506 I CB -0.717 37.343 38.000 0.100 0.000 1.051 506 I HN 0.454 nan 8.210 nan 0.000 0.409 507 Q N 0.626 120.412 119.800 -0.023 0.000 2.096 507 Q HA -0.269 4.073 4.340 0.004 0.000 0.204 507 Q C 2.112 178.072 176.000 -0.067 0.000 0.982 507 Q CA 1.539 57.307 55.803 -0.058 0.000 0.850 507 Q CB 0.029 28.719 28.738 -0.081 0.000 0.901 507 Q HN 0.431 nan 8.270 nan 0.000 0.422 508 Q N -1.267 118.496 119.800 -0.062 0.000 2.488 508 Q HA 0.009 4.352 4.340 0.004 0.000 0.211 508 Q C 1.112 177.079 176.000 -0.054 0.000 0.967 508 Q CA 1.198 56.960 55.803 -0.068 0.000 0.926 508 Q CB 0.800 29.489 28.738 -0.082 0.000 0.992 508 Q HN 0.658 nan 8.270 nan 0.000 0.506 509 G N -0.917 107.872 108.800 -0.017 0.000 2.318 509 G HA2 -0.185 3.777 3.960 0.004 0.000 0.172 509 G HA3 -0.185 3.777 3.960 0.004 0.000 0.172 509 G C -0.509 174.425 174.900 0.058 0.000 1.002 509 G CA -0.328 44.767 45.100 -0.009 0.000 0.697 509 G HN 0.244 nan 8.290 nan 0.000 0.483 510 W N 3.052 124.286 121.300 -0.110 0.000 2.181 510 W HA 0.622 5.284 4.660 0.004 0.000 0.335 510 W C 0.233 176.721 176.519 -0.051 0.000 1.310 510 W CA -0.241 57.053 57.345 -0.085 0.000 1.226 510 W CB 0.580 29.989 29.460 -0.085 0.000 1.155 510 W HN 0.001 nan 8.180 nan 0.000 0.565 511 K N 5.899 125.976 120.400 -0.539 0.000 2.354 511 K HA 0.529 4.851 4.320 0.004 0.000 0.257 511 K C -0.119 175.820 176.600 -1.102 0.000 1.062 511 K CA -0.596 55.337 56.287 -0.591 0.000 0.971 511 K CB 0.655 32.968 32.500 -0.312 0.000 1.305 511 K HN 0.463 nan 8.250 nan 0.000 0.449 512 A N 3.607 125.684 122.820 -1.239 0.000 2.450 512 A HA 0.227 4.549 4.320 0.004 0.000 0.255 512 A C -1.634 175.594 177.584 -0.593 0.000 1.096 512 A CA -1.075 50.172 52.037 -1.318 0.000 0.778 512 A CB 0.115 18.657 19.000 -0.764 0.000 1.031 512 A HN 0.467 nan 8.150 nan 0.000 0.494 513 P HA -0.034 nan 4.420 nan 0.000 0.230 513 P C 0.004 177.187 177.300 -0.196 0.000 1.158 513 P CA 0.202 63.203 63.100 -0.164 0.000 0.769 513 P CB 0.059 31.761 31.700 0.004 0.000 0.807 514 R N -1.518 118.779 120.500 -0.339 0.000 3.333 514 R HA -0.125 4.217 4.340 0.004 0.000 0.256 514 R C 0.692 176.845 176.300 -0.245 0.000 1.010 514 R CA 0.457 56.139 56.100 -0.696 0.000 0.680 514 R CB -2.489 27.429 30.300 -0.637 0.000 1.102 514 R HN 0.340 nan 8.270 nan 0.000 0.440 515 G N -0.713 108.125 108.800 0.063 0.000 2.753 515 G HA2 0.392 4.355 3.960 0.004 0.000 0.285 515 G HA3 0.392 4.355 3.960 0.004 0.000 0.285 515 G C 0.361 175.364 174.900 0.172 0.000 1.344 515 G CA -0.588 44.578 45.100 0.110 0.000 1.050 515 G HN 0.179 nan 8.290 nan 0.000 0.532 516 R N -1.517 119.020 120.500 0.063 0.000 2.200 516 R HA 0.159 4.502 4.340 0.004 0.000 0.208 516 R C -0.142 175.861 176.300 -0.494 0.000 1.033 516 R CA 0.631 56.624 56.100 -0.179 0.000 1.000 516 R CB -0.051 30.099 30.300 -0.250 0.000 0.906 516 R HN 0.360 nan 8.270 nan 0.000 0.462 517 F N 1.061 121.050 119.950 0.065 0.000 2.593 517 F HA 0.265 4.794 4.527 0.004 0.000 0.336 517 F C -1.155 174.739 175.800 0.155 0.000 1.491 517 F CA -1.131 56.739 58.000 -0.217 0.000 1.114 517 F CB 0.956 39.622 39.000 -0.557 0.000 1.468 517 F HN -0.244 nan 8.300 nan 0.000 0.579 518 D N 1.643 122.321 120.400 0.463 0.000 2.313 518 D HA 0.214 4.856 4.640 0.004 0.000 0.239 518 D C 0.148 176.759 176.300 0.518 0.000 1.142 518 D CA -0.088 54.213 54.000 0.502 0.000 0.847 518 D CB 2.258 43.387 40.800 0.550 0.000 1.082 518 D HN -0.027 nan 8.370 nan 0.000 0.480 519 V N 3.758 123.912 119.914 0.401 0.000 2.485 519 V HA -0.032 4.091 4.120 0.004 0.000 0.287 519 V C 1.065 177.197 176.094 0.063 0.000 1.022 519 V CA -0.200 62.182 62.300 0.138 0.000 1.067 519 V CB -0.069 31.797 31.823 0.072 0.000 0.967 519 V HN 0.369 nan 8.190 nan 0.000 0.479 520 L N 8.586 129.745 121.223 -0.106 0.000 2.467 520 L HA 0.266 4.608 4.340 0.004 0.000 0.270 520 L C -1.624 175.032 176.870 -0.357 0.000 1.205 520 L CA -1.145 53.491 54.840 -0.341 0.000 0.828 520 L CB 0.609 42.552 42.059 -0.193 0.000 1.101 520 L HN 0.486 nan 8.230 nan 0.000 0.479 521 P HA 0.205 nan 4.420 nan 0.000 0.279 521 P C -1.007 176.201 177.300 -0.154 0.000 1.252 521 P CA -0.546 62.308 63.100 -0.411 0.000 0.811 521 P CB 1.034 32.295 31.700 -0.732 0.000 1.035 522 L N 1.916 123.137 121.223 -0.002 0.000 2.349 522 L HA 0.312 4.654 4.340 0.004 0.000 0.275 522 L C 0.666 177.616 176.870 0.133 0.000 1.115 522 L CA -0.466 54.445 54.840 0.118 0.000 0.820 522 L CB 0.345 42.525 42.059 0.201 0.000 1.135 522 L HN 0.261 nan 8.230 nan 0.000 0.445 523 L N 5.508 126.850 121.223 0.198 0.000 2.318 523 L HA 0.495 4.838 4.340 0.004 0.000 0.277 523 L C -0.918 175.975 176.870 0.037 0.000 1.008 523 L CA -0.414 54.474 54.840 0.079 0.000 0.846 523 L CB 0.967 43.144 42.059 0.196 0.000 1.220 523 L HN 0.524 nan 8.230 nan 0.000 0.423 524 L N 4.327 125.546 121.223 -0.005 0.000 2.329 524 L HA 0.513 4.855 4.340 0.004 0.000 0.279 524 L C -0.394 176.367 176.870 -0.182 0.000 1.014 524 L CA -0.487 54.332 54.840 -0.036 0.000 0.814 524 L CB 1.979 44.052 42.059 0.023 0.000 1.257 524 L HN 0.548 nan 8.230 nan 0.000 0.424 525 Q N 2.534 122.233 119.800 -0.168 0.000 2.341 525 Q HA 0.696 5.038 4.340 0.004 0.000 0.268 525 Q C -1.319 174.516 176.000 -0.275 0.000 1.013 525 Q CA -0.537 55.133 55.803 -0.221 0.000 0.798 525 Q CB 2.013 30.715 28.738 -0.061 0.000 1.253 525 Q HN 0.793 nan 8.270 nan 0.000 0.457 526 A N 3.928 126.509 122.820 -0.399 0.000 2.337 526 A HA 0.365 4.687 4.320 0.004 0.000 0.329 526 A C 0.210 177.234 177.584 -0.933 0.000 1.146 526 A CA -0.399 51.131 52.037 -0.846 0.000 0.800 526 A CB 0.738 19.474 19.000 -0.439 0.000 1.220 526 A HN 1.125 nan 8.150 nan 0.000 0.472 527 N N 0.635 118.277 118.700 -1.762 0.000 2.686 527 N HA -0.276 4.467 4.740 0.004 0.000 0.249 527 N C 1.011 176.420 175.510 -0.168 0.000 1.082 527 N CA 1.308 53.989 53.050 -0.614 0.000 0.725 527 N CB -0.589 37.772 38.487 -0.209 0.000 1.009 527 N HN 2.168 nan 8.380 nan 0.000 0.545 528 G N -1.486 107.191 108.800 -0.205 0.000 2.159 528 G HA2 -0.302 3.660 3.960 0.004 0.000 0.256 528 G HA3 -0.302 3.660 3.960 0.004 0.000 0.256 528 G C 0.072 174.964 174.900 -0.013 0.000 0.977 528 G CA 0.433 45.495 45.100 -0.063 0.000 0.652 528 G HN 0.569 nan 8.290 nan 0.000 0.531 529 N N 1.089 119.740 118.700 -0.083 0.000 2.408 529 N HA 0.280 5.022 4.740 0.004 0.000 0.260 529 N C -0.099 175.340 175.510 -0.120 0.000 1.242 529 N CA -0.363 52.661 53.050 -0.043 0.000 0.959 529 N CB 0.404 38.852 38.487 -0.064 0.000 1.201 529 N HN 0.183 nan 8.380 nan 0.000 0.511 530 D N 1.501 121.856 120.400 -0.075 0.000 2.472 530 D HA 0.075 4.718 4.640 0.004 0.000 0.237 530 D C -1.831 174.225 176.300 -0.405 0.000 1.141 530 D CA -0.339 53.507 54.000 -0.257 0.000 0.875 530 D CB 0.196 41.038 40.800 0.071 0.000 1.192 530 D HN 0.283 nan 8.370 nan 0.000 0.450 531 P HA 0.099 nan 4.420 nan 0.000 0.272 531 P C -0.592 176.458 177.300 -0.417 0.000 1.223 531 P CA -0.024 62.629 63.100 -0.745 0.000 0.784 531 P CB 1.133 31.887 31.700 -1.577 0.000 0.923 532 E N 0.740 120.757 120.200 -0.306 0.000 2.312 532 E HA 0.470 4.822 4.350 0.004 0.000 0.267 532 E C -0.514 175.817 176.600 -0.448 0.000 0.894 532 E CA -0.989 55.211 56.400 -0.333 0.000 0.773 532 E CB 1.731 31.255 29.700 -0.295 0.000 1.241 532 E HN 0.355 nan 8.360 nan 0.000 0.432 533 L N 2.075 122.908 121.223 -0.650 0.000 2.399 533 L HA 0.549 4.891 4.340 0.004 0.000 0.266 533 L C -0.873 175.301 176.870 -1.159 0.000 1.114 533 L CA -0.270 54.208 54.840 -0.604 0.000 0.804 533 L CB 0.361 42.201 42.059 -0.365 0.000 1.146 533 L HN 0.486 nan 8.230 nan 0.000 0.451 534 F N -0.030 119.712 119.950 -0.345 0.000 2.654 534 F HA 0.266 4.795 4.527 0.004 0.000 0.314 534 F C -0.349 175.244 175.800 -0.346 0.000 1.116 534 F CA -0.632 57.026 58.000 -0.569 0.000 1.017 534 F CB 1.642 39.977 39.000 -1.108 0.000 1.285 534 F HN 0.333 nan 8.300 nan 0.000 0.448 535 Q N 3.288 123.038 119.800 -0.084 0.000 2.241 535 Q HA 0.651 4.993 4.340 0.004 0.000 0.254 535 Q C -0.918 175.230 176.000 0.246 0.000 0.917 535 Q CA -0.660 55.188 55.803 0.074 0.000 0.919 535 Q CB 1.447 30.250 28.738 0.108 0.000 1.237 535 Q HN 0.714 nan 8.270 nan 0.000 0.434 536 I N 5.419 126.138 120.570 0.247 0.000 2.529 536 I HA 0.170 4.342 4.170 0.004 0.000 0.284 536 I C -1.976 174.262 176.117 0.200 0.000 1.082 536 I CA -2.161 59.306 61.300 0.279 0.000 1.406 536 I CB 0.858 38.937 38.000 0.131 0.000 1.405 536 I HN 0.506 nan 8.210 nan 0.000 0.548 537 P HA 0.016 nan 4.420 nan 0.000 0.257 537 P C -2.012 175.344 177.300 0.093 0.000 1.189 537 P CA -0.677 62.503 63.100 0.132 0.000 0.780 537 P CB 0.127 31.883 31.700 0.093 0.000 0.772 538 P HA -0.257 nan 4.420 nan 0.000 0.218 538 P C 1.375 178.713 177.300 0.064 0.000 1.152 538 P CA 1.458 64.608 63.100 0.083 0.000 0.857 538 P CB -0.206 31.547 31.700 0.088 0.000 0.787 539 E N -0.787 119.446 120.200 0.056 0.000 2.472 539 E HA -0.131 4.221 4.350 0.004 0.000 0.200 539 E C 1.304 177.924 176.600 0.034 0.000 1.046 539 E CA 0.999 57.424 56.400 0.041 0.000 0.871 539 E CB -0.798 28.923 29.700 0.036 0.000 0.806 539 E HN 0.245 nan 8.360 nan 0.000 0.533 540 L N 0.670 121.914 121.223 0.036 0.000 2.554 540 L HA 0.112 4.454 4.340 0.004 0.000 0.225 540 L C 0.582 177.471 176.870 0.031 0.000 1.104 540 L CA 0.287 55.143 54.840 0.027 0.000 0.866 540 L CB 0.666 42.733 42.059 0.014 0.000 1.047 540 L HN -0.127 nan 8.230 nan 0.000 0.468 541 V N 1.784 121.721 119.914 0.038 0.000 2.322 541 V HA 0.162 4.284 4.120 0.004 0.000 0.258 541 V C 0.049 176.176 176.094 0.054 0.000 1.074 541 V CA -0.662 61.661 62.300 0.039 0.000 0.909 541 V CB 0.812 32.656 31.823 0.034 0.000 1.090 541 V HN 0.002 nan 8.190 nan 0.000 0.486 542 L N 5.827 127.085 121.223 0.058 0.000 2.360 542 L HA 0.418 4.761 4.340 0.004 0.000 0.276 542 L C 0.216 177.122 176.870 0.061 0.000 1.121 542 L CA 0.832 55.698 54.840 0.043 0.000 0.845 542 L CB 0.385 42.462 42.059 0.030 0.000 1.143 542 L HN 0.649 nan 8.230 nan 0.000 0.452 543 E N 3.199 123.416 120.200 0.028 0.000 2.336 543 E HA 0.631 4.983 4.350 0.004 0.000 0.267 543 E C -1.536 175.020 176.600 -0.075 0.000 0.906 543 E CA -1.010 55.413 56.400 0.038 0.000 0.781 543 E CB 2.518 32.282 29.700 0.107 0.000 1.261 543 E HN 0.339 nan 8.360 nan 0.000 0.436 544 V N 2.760 122.614 119.914 -0.101 0.000 2.443 544 V HA 0.337 4.459 4.120 0.004 0.000 0.293 544 V C -2.377 173.694 176.094 -0.038 0.000 1.021 544 V CA -1.817 60.371 62.300 -0.187 0.000 0.848 544 V CB 1.554 33.043 31.823 -0.557 0.000 0.998 544 V HN 0.541 nan 8.190 nan 0.000 0.424 545 P HA 0.333 nan 4.420 nan 0.000 0.280 545 P C -0.905 176.436 177.300 0.069 0.000 1.244 545 P CA -0.238 62.864 63.100 0.004 0.000 0.784 545 P CB 1.302 33.000 31.700 -0.003 0.000 0.913 546 I N 4.753 125.409 120.570 0.143 0.000 2.325 546 I HA 0.306 4.479 4.170 0.004 0.000 0.291 546 I C 1.202 177.520 176.117 0.335 0.000 1.019 546 I CA -0.287 61.166 61.300 0.254 0.000 1.302 546 I CB 0.032 38.274 38.000 0.403 0.000 1.401 546 I HN 0.433 nan 8.210 nan 0.000 0.485 547 R N 5.223 125.868 120.500 0.241 0.000 2.854 547 R HA 0.509 4.851 4.340 0.004 0.000 0.271 547 R C -1.040 175.290 176.300 0.050 0.000 0.994 547 R CA -0.694 55.561 56.100 0.259 0.000 0.945 547 R CB 1.997 32.421 30.300 0.208 0.000 1.194 547 R HN 0.558 nan 8.270 nan 0.000 0.476 548 H N 1.339 120.301 119.070 -0.181 0.000 2.463 548 H HA 0.298 4.856 4.556 0.004 0.000 0.332 548 H C -1.840 173.239 175.328 -0.415 0.000 1.127 548 H CA -1.903 53.870 56.048 -0.458 0.000 1.238 548 H CB 2.224 31.618 29.762 -0.613 0.000 1.478 548 H HN 0.259 nan 8.280 nan 0.000 0.499 549 P HA -0.095 nan 4.420 nan 0.000 0.216 549 P C 0.468 177.559 177.300 -0.348 0.000 1.150 549 P CA 1.774 64.297 63.100 -0.961 0.000 0.837 549 P CB 0.485 31.483 31.700 -1.169 0.000 0.786 550 K N -2.894 117.452 120.400 -0.090 0.000 2.436 550 K HA 0.178 4.501 4.320 0.004 0.000 0.198 550 K C 0.355 176.910 176.600 -0.076 0.000 1.174 550 K CA -0.079 56.127 56.287 -0.134 0.000 0.951 550 K CB 0.367 32.709 32.500 -0.263 0.000 1.040 550 K HN 0.111 nan 8.250 nan 0.000 0.536 551 F N 3.208 123.013 119.950 -0.241 0.000 2.406 551 F HA 0.044 4.573 4.527 0.004 0.000 0.358 551 F C 1.382 176.891 175.800 -0.486 0.000 1.161 551 F CA -0.644 56.985 58.000 -0.619 0.000 1.185 551 F CB 0.507 38.709 39.000 -1.330 0.000 1.421 551 F HN 0.114 nan 8.300 nan 0.000 0.576 552 D N 4.673 125.066 120.400 -0.010 0.000 2.309 552 D HA -0.173 4.470 4.640 0.004 0.000 0.212 552 D C 1.567 177.931 176.300 0.107 0.000 0.968 552 D CA 0.975 55.015 54.000 0.067 0.000 0.882 552 D CB 0.137 41.011 40.800 0.125 0.000 0.918 552 D HN 0.724 nan 8.370 nan 0.000 0.503 553 W N -0.631 120.770 121.300 0.168 0.000 2.905 553 W HA 0.042 4.704 4.660 0.004 0.000 0.251 553 W C 1.490 178.075 176.519 0.110 0.000 1.305 553 W CA -0.612 56.786 57.345 0.089 0.000 1.465 553 W CB -1.390 28.070 29.460 -0.001 0.000 1.122 553 W HN -0.169 nan 8.180 nan 0.000 0.659 554 F N 3.805 123.531 119.950 -0.373 0.000 2.095 554 F HA -0.241 4.288 4.527 0.004 0.000 0.298 554 F C 2.777 178.582 175.800 0.008 0.000 1.104 554 F CA 3.303 61.150 58.000 -0.256 0.000 1.232 554 F CB -0.259 38.560 39.000 -0.301 0.000 0.987 554 F HN -0.158 nan 8.300 nan 0.000 0.475 555 K N -0.483 120.060 120.400 0.238 0.000 2.218 555 K HA -0.208 4.114 4.320 0.004 0.000 0.205 555 K C 1.046 177.708 176.600 0.103 0.000 1.046 555 K CA 1.985 58.378 56.287 0.177 0.000 0.933 555 K CB -0.609 31.979 32.500 0.147 0.000 0.728 555 K HN 0.246 nan 8.250 nan 0.000 0.454 556 D N 0.977 121.443 120.400 0.111 0.000 2.349 556 D HA 0.003 4.645 4.640 0.004 0.000 0.224 556 D C 1.514 177.847 176.300 0.054 0.000 1.029 556 D CA 0.416 54.472 54.000 0.094 0.000 0.879 556 D CB 0.153 41.031 40.800 0.130 0.000 0.906 556 D HN 0.285 nan 8.370 nan 0.000 0.528 557 L N -0.035 121.180 121.223 -0.013 0.000 2.552 557 L HA 0.040 4.382 4.340 0.004 0.000 0.227 557 L C 1.507 178.367 176.870 -0.018 0.000 1.146 557 L CA 0.381 55.172 54.840 -0.081 0.000 0.858 557 L CB -0.216 41.640 42.059 -0.338 0.000 0.969 557 L HN 0.108 nan 8.230 nan 0.000 0.451 558 G N 0.547 109.358 108.800 0.018 0.000 2.179 558 G HA2 -0.291 3.671 3.960 0.004 0.000 0.257 558 G HA3 -0.291 3.671 3.960 0.004 0.000 0.257 558 G C 0.174 175.091 174.900 0.029 0.000 1.010 558 G CA 0.028 45.165 45.100 0.061 0.000 0.736 558 G HN 0.260 nan 8.290 nan 0.000 0.513 559 L N -0.329 120.861 121.223 -0.055 0.000 2.357 559 L HA 0.750 5.092 4.340 0.004 0.000 0.273 559 L C 0.641 177.386 176.870 -0.208 0.000 1.080 559 L CA -0.273 54.470 54.840 -0.161 0.000 0.803 559 L CB 1.554 43.516 42.059 -0.162 0.000 1.174 559 L HN 0.521 nan 8.230 nan 0.000 0.443 560 K N 1.567 121.733 120.400 -0.392 0.000 2.658 560 K HA 0.458 4.780 4.320 0.004 0.000 0.293 560 K C -2.106 174.563 176.600 0.115 0.000 1.026 560 K CA -1.065 55.129 56.287 -0.155 0.000 0.871 560 K CB 1.991 34.320 32.500 -0.285 0.000 1.524 560 K HN 0.604 nan 8.250 nan 0.000 0.400 561 W N 1.913 123.252 121.300 0.065 0.000 3.074 561 W HA 0.371 5.034 4.660 0.004 0.000 0.332 561 W C -1.311 175.370 176.519 0.270 0.000 1.253 561 W CA -0.880 56.624 57.345 0.265 0.000 1.180 561 W CB 1.571 31.049 29.460 0.029 0.000 1.445 561 W HN 0.700 nan 8.180 nan 0.000 0.573 562 Y N 0.368 120.656 120.300 -0.019 0.000 2.301 562 Y HA 0.548 5.100 4.550 0.004 0.000 0.328 562 Y C 1.002 177.106 175.900 0.341 0.000 1.242 562 Y CA 0.214 58.330 58.100 0.026 0.000 1.323 562 Y CB 0.384 38.700 38.460 -0.241 0.000 1.266 562 Y HN 0.424 nan 8.280 nan 0.000 0.527 563 G N 1.662 110.677 108.800 0.359 0.000 2.551 563 G HA2 -0.019 3.944 3.960 0.004 0.000 0.216 563 G HA3 -0.019 3.944 3.960 0.004 0.000 0.216 563 G C -0.241 174.991 174.900 0.552 0.000 1.137 563 G CA -0.003 45.364 45.100 0.444 0.000 0.798 563 G HN 0.537 nan 8.290 nan 0.000 0.536 564 L N 2.747 124.245 121.223 0.459 0.000 2.262 564 L HA 0.469 4.811 4.340 0.004 0.000 0.288 564 L C -2.275 174.749 176.870 0.255 0.000 1.035 564 L CA -2.598 52.430 54.840 0.313 0.000 0.820 564 L CB 1.577 43.756 42.059 0.201 0.000 1.204 564 L HN -0.153 nan 8.230 nan 0.000 0.424 565 P HA 0.355 nan 4.420 nan 0.000 0.293 565 P C -1.373 175.827 177.300 -0.166 0.000 1.313 565 P CA -0.443 62.481 63.100 -0.293 0.000 0.787 565 P CB 1.608 32.689 31.700 -1.031 0.000 0.910 566 A N 4.199 126.926 122.820 -0.156 0.000 3.007 566 A HA 0.323 4.645 4.320 0.004 0.000 0.314 566 A C -0.186 177.147 177.584 -0.418 0.000 1.153 566 A CA -0.547 51.324 52.037 -0.276 0.000 0.780 566 A CB 0.274 19.130 19.000 -0.241 0.000 1.258 566 A HN 0.283 nan 8.150 nan 0.000 0.460 567 V N 2.073 121.631 119.914 -0.594 0.000 2.644 567 V HA 0.086 4.209 4.120 0.004 0.000 0.305 567 V C 1.398 177.065 176.094 -0.712 0.000 1.053 567 V CA 1.787 63.705 62.300 -0.637 0.000 1.186 567 V CB 1.040 32.417 31.823 -0.744 0.000 0.895 567 V HN 1.151 nan 8.190 nan 0.000 0.490 568 S N 1.174 116.638 115.700 -0.393 0.000 2.847 568 S HA 0.085 4.557 4.470 0.004 0.000 0.254 568 S C 0.672 175.195 174.600 -0.129 0.000 1.039 568 S CA -0.013 58.033 58.200 -0.256 0.000 1.113 568 S CB -0.059 63.029 63.200 -0.187 0.000 1.092 568 S HN 0.842 nan 8.310 nan 0.000 0.620 569 N N 1.056 119.681 118.700 -0.125 0.000 2.204 569 N HA 0.328 5.070 4.740 0.004 0.000 0.219 569 N C 0.040 175.555 175.510 0.008 0.000 1.151 569 N CA -0.352 52.658 53.050 -0.066 0.000 0.867 569 N CB -0.253 38.172 38.487 -0.102 0.000 1.043 569 N HN 0.380 nan 8.380 nan 0.000 0.516 570 M N 0.088 119.722 119.600 0.056 0.000 2.371 570 M HA 0.329 4.812 4.480 0.004 0.000 0.301 570 M C -0.714 175.710 176.300 0.207 0.000 1.173 570 M CA -1.007 54.394 55.300 0.170 0.000 1.020 570 M CB 1.108 33.860 32.600 0.254 0.000 1.490 570 M HN 0.006 nan 8.290 nan 0.000 0.485 571 L N 2.166 123.517 121.223 0.212 0.000 2.341 571 L HA 0.582 4.924 4.340 0.004 0.000 0.278 571 L C -1.543 175.440 176.870 0.189 0.000 1.005 571 L CA -0.773 54.175 54.840 0.179 0.000 0.818 571 L CB 1.475 43.589 42.059 0.092 0.000 1.259 571 L HN 0.566 nan 8.230 nan 0.000 0.418 572 L N 4.684 126.013 121.223 0.177 0.000 2.272 572 L HA 0.543 4.885 4.340 0.004 0.000 0.289 572 L C -0.469 176.423 176.870 0.037 0.000 1.032 572 L CA 0.136 54.956 54.840 -0.033 0.000 0.810 572 L CB 1.167 43.185 42.059 -0.070 0.000 1.205 572 L HN 0.826 nan 8.230 nan 0.000 0.422 573 E N 5.855 125.993 120.200 -0.102 0.000 2.145 573 E HA 0.526 4.878 4.350 0.004 0.000 0.270 573 E C -1.497 175.025 176.600 -0.130 0.000 0.906 573 E CA -0.523 55.841 56.400 -0.060 0.000 0.761 573 E CB 1.071 30.726 29.700 -0.077 0.000 1.116 573 E HN 0.723 nan 8.360 nan 0.000 0.408 574 I N 3.525 124.032 120.570 -0.106 0.000 2.499 574 I HA 0.310 4.482 4.170 0.004 0.000 0.288 574 I C 0.727 176.601 176.117 -0.405 0.000 1.048 574 I CA -0.758 60.325 61.300 -0.362 0.000 1.062 574 I CB 2.051 39.809 38.000 -0.403 0.000 1.238 574 I HN 0.898 nan 8.210 nan 0.000 0.426 575 G N 4.246 112.744 108.800 -0.504 0.000 2.416 575 G HA2 -0.133 3.829 3.960 0.004 0.000 0.301 575 G HA3 -0.133 3.829 3.960 0.004 0.000 0.301 575 G C 1.049 176.008 174.900 0.098 0.000 0.985 575 G CA 0.949 46.009 45.100 -0.067 0.000 0.934 575 G HN 1.533 nan 8.290 nan 0.000 0.513 576 G N -1.819 106.987 108.800 0.010 0.000 2.268 576 G HA2 -0.257 3.705 3.960 0.004 0.000 0.240 576 G HA3 -0.257 3.705 3.960 0.004 0.000 0.240 576 G C 0.613 175.485 174.900 -0.046 0.000 1.010 576 G CA 0.383 45.501 45.100 0.029 0.000 0.618 576 G HN 1.285 nan 8.290 nan 0.000 0.516 577 L N 1.244 122.390 121.223 -0.128 0.000 2.426 577 L HA 0.457 4.800 4.340 0.004 0.000 0.271 577 L C 0.395 177.072 176.870 -0.322 0.000 1.169 577 L CA 0.043 54.696 54.840 -0.311 0.000 0.836 577 L CB 0.631 42.404 42.059 -0.475 0.000 1.112 577 L HN 0.246 nan 8.230 nan 0.000 0.465 578 E N 3.029 122.969 120.200 -0.433 0.000 2.165 578 E HA 0.347 4.699 4.350 0.004 0.000 0.266 578 E C -1.441 174.887 176.600 -0.454 0.000 0.889 578 E CA -0.394 55.829 56.400 -0.296 0.000 0.756 578 E CB 1.454 31.062 29.700 -0.153 0.000 1.131 578 E HN 0.275 nan 8.360 nan 0.000 0.411 579 F N 1.900 121.818 119.950 -0.054 0.000 2.291 579 F HA 0.096 4.625 4.527 0.004 0.000 0.368 579 F C 1.521 177.349 175.800 0.047 0.000 1.085 579 F CA -0.563 57.427 58.000 -0.016 0.000 1.165 579 F CB 1.107 40.082 39.000 -0.041 0.000 1.429 579 F HN 0.411 nan 8.300 nan 0.000 0.503 580 S N 1.143 116.941 115.700 0.163 0.000 2.507 580 S HA 0.192 4.665 4.470 0.004 0.000 0.235 580 S C 0.805 175.520 174.600 0.193 0.000 0.988 580 S CA 0.326 58.615 58.200 0.148 0.000 0.944 580 S CB -0.011 63.249 63.200 0.100 0.000 0.762 580 S HN 0.488 nan 8.310 nan 0.000 0.526 581 A N 0.846 123.833 122.820 0.278 0.000 2.363 581 A HA 0.590 4.912 4.320 0.004 0.000 0.296 581 A C -0.063 177.762 177.584 0.401 0.000 1.237 581 A CA -0.627 51.609 52.037 0.331 0.000 0.773 581 A CB 0.277 19.497 19.000 0.367 0.000 1.153 581 A HN 0.989 nan 8.150 nan 0.000 0.473 582 C N 0.716 120.197 119.300 0.301 0.000 3.236 582 C HA 0.441 4.903 4.460 0.004 0.000 0.208 582 C C -2.534 172.590 174.990 0.222 0.000 1.879 582 C CA -1.763 57.411 59.018 0.261 0.000 1.262 582 C CB -0.422 27.512 27.740 0.322 0.000 2.186 582 C HN 0.586 nan 8.230 nan 0.000 0.552 583 P HA 0.214 nan 4.420 nan 0.000 0.264 583 P C -0.611 176.702 177.300 0.022 0.000 1.183 583 P CA 1.207 64.256 63.100 -0.085 0.000 0.763 583 P CB 0.380 32.022 31.700 -0.096 0.000 0.807 584 F N -0.183 119.710 119.950 -0.094 0.000 2.599 584 F HA 0.763 5.292 4.527 0.004 0.000 0.311 584 F C -0.742 174.972 175.800 -0.143 0.000 1.076 584 F CA -1.297 56.653 58.000 -0.084 0.000 0.937 584 F CB 1.551 40.369 39.000 -0.302 0.000 1.282 584 F HN 0.415 nan 8.300 nan 0.000 0.460 585 S N 0.249 116.071 115.700 0.202 0.000 2.556 585 S HA 0.951 5.423 4.470 0.004 0.000 0.271 585 S C -0.714 173.876 174.600 -0.016 0.000 1.135 585 S CA -0.141 58.102 58.200 0.073 0.000 0.858 585 S CB 1.561 64.852 63.200 0.153 0.000 1.114 585 S HN 1.520 nan 8.310 nan 0.000 0.468 586 G N 0.100 108.842 108.800 -0.096 0.000 3.341 586 G HA2 0.695 4.658 3.960 0.004 0.000 0.186 586 G HA3 0.695 4.658 3.960 0.004 0.000 0.186 586 G C -1.487 173.469 174.900 0.094 0.000 1.430 586 G CA -0.150 44.833 45.100 -0.195 0.000 0.961 586 G HN 1.197 nan 8.290 nan 0.000 0.767 587 W N -1.280 120.025 121.300 0.008 0.000 3.118 587 W HA 0.796 5.458 4.660 0.004 0.000 0.328 587 W C -1.579 174.953 176.519 0.022 0.000 1.239 587 W CA -2.160 55.210 57.345 0.042 0.000 1.176 587 W CB 0.395 29.918 29.460 0.105 0.000 1.433 587 W HN 0.425 nan 8.180 nan 0.000 0.562 588 Y N 2.594 123.069 120.300 0.292 0.000 2.326 588 Y HA 0.298 4.851 4.550 0.004 0.000 0.333 588 Y C 0.909 176.851 175.900 0.071 0.000 1.240 588 Y CA -0.599 57.555 58.100 0.090 0.000 1.365 588 Y CB 1.243 39.662 38.460 -0.068 0.000 1.289 588 Y HN 0.433 nan 8.280 nan 0.000 0.548 589 M N 2.242 121.979 119.600 0.229 0.000 2.238 589 M HA 0.330 4.812 4.480 0.004 0.000 0.350 589 M C 1.124 177.405 176.300 -0.031 0.000 1.138 589 M CA -0.039 55.324 55.300 0.104 0.000 1.040 589 M CB 1.267 33.910 32.600 0.073 0.000 1.639 589 M HN 0.887 nan 8.290 nan 0.000 0.451 590 G N 1.588 110.331 108.800 -0.096 0.000 2.547 590 G HA2 -0.331 3.631 3.960 0.004 0.000 0.221 590 G HA3 -0.331 3.631 3.960 0.004 0.000 0.221 590 G C 1.153 175.893 174.900 -0.266 0.000 1.140 590 G CA 1.847 46.812 45.100 -0.224 0.000 0.760 590 G HN 0.890 nan 8.290 nan 0.000 0.583 591 T N -0.939 113.497 114.554 -0.197 0.000 2.929 591 T HA -0.015 4.338 4.350 0.004 0.000 0.271 591 T C 1.919 176.457 174.700 -0.269 0.000 1.085 591 T CA 1.619 63.562 62.100 -0.261 0.000 1.125 591 T CB -0.253 68.434 68.868 -0.301 0.000 0.874 591 T HN 0.558 nan 8.240 nan 0.000 0.494 592 E N 0.910 120.970 120.200 -0.233 0.000 2.077 592 E HA -0.023 4.329 4.350 0.004 0.000 0.193 592 E C 2.066 178.414 176.600 -0.421 0.000 0.989 592 E CA 1.325 57.604 56.400 -0.201 0.000 0.800 592 E CB -0.243 29.478 29.700 0.035 0.000 0.746 592 E HN 0.610 nan 8.360 nan 0.000 0.452 593 I N 0.267 120.419 120.570 -0.697 0.000 2.364 593 I HA -0.018 4.154 4.170 0.004 0.000 0.241 593 I C 2.625 178.160 176.117 -0.971 0.000 1.082 593 I CA 0.803 61.406 61.300 -1.162 0.000 1.401 593 I CB -0.605 36.523 38.000 -1.453 0.000 1.126 593 I HN 0.082 nan 8.210 nan 0.000 0.429 594 G N 0.802 109.234 108.800 -0.613 0.000 2.450 594 G HA2 -0.133 3.830 3.960 0.004 0.000 0.220 594 G HA3 -0.133 3.830 3.960 0.004 0.000 0.220 594 G C 1.569 176.374 174.900 -0.157 0.000 1.130 594 G CA 1.104 46.029 45.100 -0.293 0.000 0.760 594 G HN 0.231 nan 8.290 nan 0.000 0.557 595 V N -0.053 119.730 119.914 -0.218 0.000 2.602 595 V HA 0.097 4.219 4.120 0.004 0.000 0.235 595 V C 2.744 178.764 176.094 -0.123 0.000 1.087 595 V CA 0.788 62.999 62.300 -0.148 0.000 1.117 595 V CB -0.238 31.472 31.823 -0.189 0.000 0.820 595 V HN 0.104 nan 8.190 nan 0.000 0.490 596 R N 0.781 121.179 120.500 -0.170 0.000 2.055 596 R HA -0.051 4.291 4.340 0.004 0.000 0.228 596 R C 1.924 178.174 176.300 -0.083 0.000 1.143 596 R CA 1.571 57.599 56.100 -0.120 0.000 0.945 596 R CB -1.105 29.114 30.300 -0.135 0.000 0.841 596 R HN 0.463 nan 8.270 nan 0.000 0.429 597 D N -0.010 120.261 120.400 -0.215 0.000 2.144 597 D HA -0.127 4.515 4.640 0.004 0.000 0.199 597 D C 1.941 178.249 176.300 0.013 0.000 0.984 597 D CA 1.202 55.076 54.000 -0.210 0.000 0.834 597 D CB -0.166 40.166 40.800 -0.780 0.000 0.955 597 D HN 0.384 nan 8.370 nan 0.000 0.465 598 Y N -0.681 119.517 120.300 -0.170 0.000 2.389 598 Y HA 0.014 4.566 4.550 0.004 0.000 0.292 598 Y C 2.176 178.113 175.900 0.061 0.000 1.117 598 Y CA 0.143 58.221 58.100 -0.036 0.000 1.195 598 Y CB 0.421 38.832 38.460 -0.081 0.000 1.076 598 Y HN 0.001 nan 8.280 nan 0.000 0.548 599 C N -0.596 118.809 119.300 0.176 0.000 2.912 599 C HA 0.141 4.604 4.460 0.004 0.000 0.274 599 C C 0.309 175.344 174.990 0.074 0.000 1.248 599 C CA -0.702 58.385 59.018 0.115 0.000 1.694 599 C CB -0.834 26.947 27.740 0.069 0.000 2.024 599 C HN 0.246 nan 8.230 nan 0.000 0.605 600 D N 1.850 122.289 120.400 0.065 0.000 2.472 600 D HA 0.009 4.652 4.640 0.004 0.000 0.237 600 D C 1.088 177.428 176.300 0.067 0.000 1.141 600 D CA 0.429 54.456 54.000 0.045 0.000 0.875 600 D CB 0.482 41.309 40.800 0.045 0.000 1.192 600 D HN 0.167 nan 8.370 nan 0.000 0.450 601 N N 0.344 119.072 118.700 0.047 0.000 2.223 601 N HA -0.117 4.625 4.740 0.004 0.000 0.185 601 N C 0.807 176.350 175.510 0.054 0.000 1.016 601 N CA 0.762 53.843 53.050 0.051 0.000 0.863 601 N CB 0.062 38.572 38.487 0.039 0.000 0.983 601 N HN 0.170 nan 8.380 nan 0.000 0.429 602 S N 0.512 116.244 115.700 0.053 0.000 2.660 602 S HA 0.208 4.680 4.470 0.004 0.000 0.227 602 S C 0.835 175.476 174.600 0.069 0.000 0.948 602 S CA -0.097 58.134 58.200 0.051 0.000 0.948 602 S CB 0.649 63.877 63.200 0.047 0.000 0.779 602 S HN 0.168 nan 8.310 nan 0.000 0.487 603 R N -0.288 120.272 120.500 0.100 0.000 2.845 603 R HA 0.378 4.720 4.340 0.004 0.000 0.112 603 R C 0.684 177.066 176.300 0.137 0.000 1.012 603 R CA -0.540 55.661 56.100 0.168 0.000 0.744 603 R CB -0.936 29.520 30.300 0.261 0.000 0.926 603 R HN 0.150 nan 8.270 nan 0.000 0.376 604 Y N 1.483 121.889 120.300 0.177 0.000 2.439 604 Y HA -0.064 4.488 4.550 0.004 0.000 0.292 604 Y C 0.572 176.531 175.900 0.099 0.000 1.130 604 Y CA 0.892 59.084 58.100 0.154 0.000 1.254 604 Y CB -0.387 38.213 38.460 0.234 0.000 1.000 604 Y HN 0.501 nan 8.280 nan 0.000 0.554 605 N N 0.588 119.427 118.700 0.232 0.000 2.614 605 N HA -0.222 4.520 4.740 0.004 0.000 0.276 605 N C 0.259 175.852 175.510 0.139 0.000 1.119 605 N CA 0.780 53.920 53.050 0.151 0.000 0.742 605 N CB -1.172 37.375 38.487 0.100 0.000 0.900 605 N HN 0.638 nan 8.380 nan 0.000 0.549 606 I N -1.999 118.657 120.570 0.144 0.000 3.956 606 I HA 0.127 4.299 4.170 0.004 0.000 0.333 606 I C 1.590 177.783 176.117 0.127 0.000 1.302 606 I CA -0.444 60.916 61.300 0.101 0.000 1.122 606 I CB -0.078 37.936 38.000 0.022 0.000 1.013 606 I HN 0.223 nan 8.210 nan 0.000 0.405 607 L N 1.451 122.771 121.223 0.163 0.000 1.978 607 L HA -0.233 4.110 4.340 0.004 0.000 0.218 607 L C 2.689 179.746 176.870 0.313 0.000 1.075 607 L CA 2.108 57.085 54.840 0.228 0.000 0.767 607 L CB -0.696 41.478 42.059 0.192 0.000 0.890 607 L HN 0.352 nan 8.230 nan 0.000 0.434 608 E N -0.391 119.980 120.200 0.285 0.000 2.070 608 E HA -0.312 4.041 4.350 0.004 0.000 0.197 608 E C 2.101 178.728 176.600 0.045 0.000 1.004 608 E CA 1.666 58.167 56.400 0.167 0.000 0.805 608 E CB -0.154 29.597 29.700 0.085 0.000 0.744 608 E HN 0.488 nan 8.360 nan 0.000 0.451 609 E N 0.578 120.802 120.200 0.040 0.000 2.051 609 E HA -0.169 4.183 4.350 0.004 0.000 0.192 609 E C 2.158 178.751 176.600 -0.013 0.000 0.991 609 E CA 1.104 57.494 56.400 -0.017 0.000 0.799 609 E CB 0.195 29.887 29.700 -0.012 0.000 0.748 609 E HN 0.040 nan 8.360 nan 0.000 0.449 610 V N 1.183 121.149 119.914 0.087 0.000 2.407 610 V HA -0.248 3.874 4.120 0.004 0.000 0.248 610 V C 2.377 178.562 176.094 0.153 0.000 1.055 610 V CA 1.656 64.077 62.300 0.202 0.000 1.049 610 V CB -0.726 31.277 31.823 0.299 0.000 0.662 610 V HN 0.417 nan 8.190 nan 0.000 0.455 611 A N 0.107 123.019 122.820 0.153 0.000 1.845 611 A HA -0.234 4.088 4.320 0.004 0.000 0.215 611 A C 2.271 179.801 177.584 -0.091 0.000 1.195 611 A CA 2.042 54.159 52.037 0.133 0.000 0.616 611 A CB -0.514 18.640 19.000 0.257 0.000 0.832 611 A HN 0.509 nan 8.150 nan 0.000 0.443 612 K N -0.125 120.173 120.400 -0.170 0.000 2.000 612 K HA -0.230 4.092 4.320 0.004 0.000 0.218 612 K C 2.012 178.397 176.600 -0.358 0.000 1.053 612 K CA 2.080 58.217 56.287 -0.251 0.000 0.946 612 K CB -0.324 32.042 32.500 -0.224 0.000 0.723 612 K HN 0.391 nan 8.250 nan 0.000 0.446 613 K N 0.259 120.353 120.400 -0.510 0.000 2.362 613 K HA -0.110 4.212 4.320 0.004 0.000 0.202 613 K C 1.878 177.811 176.600 -1.111 0.000 1.045 613 K CA 1.191 56.890 56.287 -0.980 0.000 0.936 613 K CB -0.064 31.519 32.500 -1.528 0.000 0.747 613 K HN 0.249 nan 8.250 nan 0.000 0.467 614 M N 0.014 119.245 119.600 -0.615 0.000 2.502 614 M HA -0.026 4.456 4.480 0.004 0.000 0.243 614 M C -0.346 175.819 176.300 -0.224 0.000 1.130 614 M CA 0.223 55.308 55.300 -0.359 0.000 1.055 614 M CB 0.030 32.598 32.600 -0.053 0.000 1.457 614 M HN 0.032 nan 8.290 nan 0.000 0.488 615 D N 2.031 122.281 120.400 -0.250 0.000 2.927 615 D HA -0.154 4.488 4.640 0.004 0.000 0.236 615 D C -1.315 174.927 176.300 -0.097 0.000 1.163 615 D CA 0.483 54.377 54.000 -0.177 0.000 0.801 615 D CB -0.649 40.054 40.800 -0.162 0.000 0.975 615 D HN 0.270 nan 8.370 nan 0.000 0.413 616 L N 1.050 122.220 121.223 -0.088 0.000 2.330 616 L HA 0.428 4.770 4.340 0.004 0.000 0.271 616 L C 0.597 177.414 176.870 -0.089 0.000 1.013 616 L CA -1.181 53.649 54.840 -0.017 0.000 0.816 616 L CB 1.395 43.515 42.059 0.101 0.000 1.287 616 L HN 0.095 nan 8.230 nan 0.000 0.435 617 D N 2.603 122.984 120.400 -0.031 0.000 2.348 617 D HA 0.093 4.736 4.640 0.004 0.000 0.259 617 D C 0.309 176.514 176.300 -0.158 0.000 1.296 617 D CA 0.356 54.314 54.000 -0.069 0.000 0.931 617 D CB 0.806 41.609 40.800 0.004 0.000 1.067 617 D HN 0.381 nan 8.370 nan 0.000 0.503 618 M N 2.890 122.249 119.600 -0.402 0.000 2.419 618 M HA 0.173 4.656 4.480 0.004 0.000 0.252 618 M C 1.665 177.748 176.300 -0.361 0.000 1.143 618 M CA -0.182 54.614 55.300 -0.841 0.000 0.985 618 M CB 0.512 32.398 32.600 -1.190 0.000 1.489 618 M HN 0.181 nan 8.290 nan 0.000 0.484 619 R N 1.886 122.293 120.500 -0.156 0.000 2.148 619 R HA -0.025 4.317 4.340 0.004 0.000 0.223 619 R C 0.208 176.525 176.300 0.027 0.000 1.088 619 R CA 0.894 56.958 56.100 -0.060 0.000 0.985 619 R CB -0.070 30.205 30.300 -0.041 0.000 0.880 619 R HN 0.332 nan 8.270 nan 0.000 0.451 620 K N -0.547 119.909 120.400 0.095 0.000 2.553 620 K HA 0.203 4.525 4.320 0.004 0.000 0.250 620 K C 0.366 177.122 176.600 0.260 0.000 0.953 620 K CA -0.405 55.971 56.287 0.148 0.000 0.800 620 K CB 1.857 34.411 32.500 0.091 0.000 1.243 620 K HN -0.135 nan 8.250 nan 0.000 0.435 621 T N -0.886 113.819 114.554 0.253 0.000 2.721 621 T HA -0.285 4.067 4.350 0.004 0.000 0.268 621 T C 1.823 176.578 174.700 0.092 0.000 1.038 621 T CA 2.030 64.236 62.100 0.177 0.000 1.145 621 T CB -0.738 68.170 68.868 0.066 0.000 0.858 621 T HN 0.695 nan 8.240 nan 0.000 0.459 622 S N 1.988 117.740 115.700 0.087 0.000 2.571 622 S HA -0.102 4.371 4.470 0.004 0.000 0.245 622 S C 2.035 176.680 174.600 0.075 0.000 0.976 622 S CA 0.987 59.223 58.200 0.059 0.000 0.954 622 S CB -0.978 62.252 63.200 0.051 0.000 0.756 622 S HN 0.856 nan 8.310 nan 0.000 0.535 623 S N 1.425 117.204 115.700 0.132 0.000 2.528 623 S HA 0.279 4.751 4.470 0.004 0.000 0.219 623 S C 0.885 175.564 174.600 0.132 0.000 0.985 623 S CA 0.056 58.343 58.200 0.147 0.000 0.914 623 S CB -0.895 62.431 63.200 0.210 0.000 0.776 623 S HN 0.624 nan 8.310 nan 0.000 0.526 624 L N 1.227 122.489 121.223 0.066 0.000 3.634 624 L HA -0.171 4.171 4.340 0.004 0.000 0.423 624 L C 1.573 178.437 176.870 -0.011 0.000 1.253 624 L CA 0.602 55.417 54.840 -0.042 0.000 0.885 624 L CB -2.486 39.566 42.059 -0.011 0.000 1.789 624 L HN 0.712 nan 8.230 nan 0.000 0.904 625 W N -0.072 121.246 121.300 0.030 0.000 2.381 625 W HA -0.116 4.546 4.660 0.004 0.000 0.301 625 W C 1.786 178.333 176.519 0.047 0.000 1.205 625 W CA 1.253 58.620 57.345 0.037 0.000 1.285 625 W CB -0.754 28.720 29.460 0.023 0.000 1.133 625 W HN 0.261 nan 8.180 nan 0.000 0.521 626 K N 1.154 121.050 120.400 -0.840 0.000 2.009 626 K HA -0.201 4.121 4.320 0.004 0.000 0.210 626 K C 1.537 177.993 176.600 -0.240 0.000 1.049 626 K CA 2.580 58.442 56.287 -0.708 0.000 0.929 626 K CB -0.456 31.465 32.500 -0.966 0.000 0.714 626 K HN 0.048 nan 8.250 nan 0.000 0.440 627 D N 0.560 120.838 120.400 -0.204 0.000 2.123 627 D HA -0.166 4.476 4.640 0.004 0.000 0.196 627 D C 2.021 178.322 176.300 0.002 0.000 0.992 627 D CA 1.109 55.058 54.000 -0.086 0.000 0.833 627 D CB -0.079 40.678 40.800 -0.073 0.000 0.954 627 D HN 0.227 nan 8.370 nan 0.000 0.455 628 Q N 0.100 119.928 119.800 0.046 0.000 2.020 628 Q HA -0.135 4.207 4.340 0.004 0.000 0.202 628 Q C 2.351 178.454 176.000 0.171 0.000 0.982 628 Q CA 1.416 57.291 55.803 0.120 0.000 0.838 628 Q CB -0.228 28.606 28.738 0.160 0.000 0.899 628 Q HN 0.328 nan 8.270 nan 0.000 0.423 629 A N 0.943 123.883 122.820 0.201 0.000 1.883 629 A HA -0.214 4.108 4.320 0.004 0.000 0.217 629 A C 2.067 179.782 177.584 0.218 0.000 1.186 629 A CA 1.394 53.588 52.037 0.261 0.000 0.624 629 A CB -0.832 18.342 19.000 0.291 0.000 0.822 629 A HN 0.375 nan 8.150 nan 0.000 0.444 630 L N 0.052 121.351 121.223 0.126 0.000 2.051 630 L HA -0.186 4.156 4.340 0.004 0.000 0.214 630 L C 2.414 179.335 176.870 0.086 0.000 1.076 630 L CA 2.209 57.099 54.840 0.084 0.000 0.758 630 L CB -0.521 41.541 42.059 0.005 0.000 0.890 630 L HN 0.187 nan 8.230 nan 0.000 0.433 631 V N -0.444 119.522 119.914 0.087 0.000 2.295 631 V HA -0.236 3.886 4.120 0.004 0.000 0.246 631 V C 2.636 178.794 176.094 0.108 0.000 1.049 631 V CA 1.810 64.158 62.300 0.081 0.000 1.024 631 V CB -0.750 31.122 31.823 0.082 0.000 0.648 631 V HN 0.443 nan 8.190 nan 0.000 0.447 632 E N 0.126 120.436 120.200 0.183 0.000 2.058 632 E HA -0.206 4.147 4.350 0.004 0.000 0.194 632 E C 2.136 178.851 176.600 0.192 0.000 0.997 632 E CA 1.530 58.085 56.400 0.259 0.000 0.801 632 E CB -0.432 29.518 29.700 0.416 0.000 0.746 632 E HN 0.587 nan 8.360 nan 0.000 0.450 633 I N 1.087 121.811 120.570 0.257 0.000 2.226 633 I HA -0.297 3.876 4.170 0.004 0.000 0.245 633 I C 1.677 177.860 176.117 0.111 0.000 1.100 633 I CA 1.206 62.679 61.300 0.288 0.000 1.374 633 I CB -0.296 37.925 38.000 0.369 0.000 1.057 633 I HN 0.074 nan 8.210 nan 0.000 0.413 634 N N 0.386 119.117 118.700 0.052 0.000 2.354 634 N HA -0.049 4.693 4.740 0.004 0.000 0.179 634 N C 1.826 177.304 175.510 -0.052 0.000 1.021 634 N CA 0.709 53.747 53.050 -0.021 0.000 0.887 634 N CB 0.092 38.556 38.487 -0.037 0.000 0.974 634 N HN 0.197 nan 8.380 nan 0.000 0.437 635 I N 0.953 121.479 120.570 -0.074 0.000 2.179 635 I HA -0.224 3.948 4.170 0.004 0.000 0.242 635 I C 2.266 178.222 176.117 -0.268 0.000 1.088 635 I CA 1.055 62.249 61.300 -0.176 0.000 1.357 635 I CB -1.178 36.661 38.000 -0.268 0.000 1.051 635 I HN 0.143 nan 8.210 nan 0.000 0.409 636 A N 0.520 123.118 122.820 -0.369 0.000 1.902 636 A HA -0.128 4.194 4.320 0.004 0.000 0.217 636 A C 2.516 180.044 177.584 -0.092 0.000 1.181 636 A CA 1.598 53.391 52.037 -0.407 0.000 0.623 636 A CB -0.891 17.547 19.000 -0.937 0.000 0.818 636 A HN 0.251 nan 8.150 nan 0.000 0.443 637 V N 0.212 120.104 119.914 -0.036 0.000 2.295 637 V HA -0.259 3.863 4.120 0.004 0.000 0.246 637 V C 2.587 178.679 176.094 -0.002 0.000 1.049 637 V CA 1.979 64.284 62.300 0.007 0.000 1.024 637 V CB -0.789 30.944 31.823 -0.151 0.000 0.648 637 V HN 0.572 nan 8.190 nan 0.000 0.447 638 L N -1.219 119.970 121.223 -0.057 0.000 1.994 638 L HA -0.230 4.112 4.340 0.004 0.000 0.208 638 L C 2.539 179.445 176.870 0.061 0.000 1.071 638 L CA 2.265 57.087 54.840 -0.029 0.000 0.745 638 L CB -0.863 41.180 42.059 -0.027 0.000 0.892 638 L HN 0.408 nan 8.230 nan 0.000 0.431 639 Y N 0.941 121.186 120.300 -0.091 0.000 2.114 639 Y HA -0.315 4.237 4.550 0.004 0.000 0.282 639 Y C 2.804 178.689 175.900 -0.025 0.000 1.165 639 Y CA 1.782 59.823 58.100 -0.098 0.000 1.148 639 Y CB -0.436 37.896 38.460 -0.213 0.000 0.972 639 Y HN 0.084 nan 8.280 nan 0.000 0.504 640 S N 0.238 115.894 115.700 -0.074 0.000 2.353 640 S HA -0.199 4.273 4.470 0.004 0.000 0.222 640 S C 1.810 176.368 174.600 -0.069 0.000 1.035 640 S CA 1.608 59.732 58.200 -0.127 0.000 1.025 640 S CB -0.889 62.352 63.200 0.069 0.000 0.902 640 S HN 0.453 nan 8.310 nan 0.000 0.440 641 F N 2.078 121.956 119.950 -0.121 0.000 2.126 641 F HA -0.150 4.380 4.527 0.004 0.000 0.299 641 F C 2.680 178.412 175.800 -0.114 0.000 1.096 641 F CA 1.248 59.199 58.000 -0.083 0.000 1.255 641 F CB -0.692 38.282 39.000 -0.043 0.000 0.997 641 F HN 0.257 nan 8.300 nan 0.000 0.479 642 Q N -0.919 118.910 119.800 0.048 0.000 2.167 642 Q HA -0.143 4.199 4.340 0.004 0.000 0.202 642 Q C 2.317 178.239 176.000 -0.129 0.000 0.970 642 Q CA 1.657 57.436 55.803 -0.039 0.000 0.855 642 Q CB -0.363 28.353 28.738 -0.037 0.000 0.911 642 Q HN 0.290 nan 8.270 nan 0.000 0.438 643 S N 1.037 116.585 115.700 -0.254 0.000 2.406 643 S HA -0.083 4.390 4.470 0.004 0.000 0.228 643 S C 0.834 175.322 174.600 -0.187 0.000 1.020 643 S CA 1.007 59.033 58.200 -0.290 0.000 0.965 643 S CB 0.029 62.923 63.200 -0.510 0.000 0.798 643 S HN 0.305 nan 8.310 nan 0.000 0.488 644 D N 0.965 121.260 120.400 -0.176 0.000 2.325 644 D HA 0.161 4.804 4.640 0.004 0.000 0.225 644 D C -0.279 175.948 176.300 -0.122 0.000 1.096 644 D CA 0.051 53.961 54.000 -0.150 0.000 0.844 644 D CB -0.110 40.576 40.800 -0.191 0.000 0.925 644 D HN 0.266 nan 8.370 nan 0.000 0.513 645 K N -0.082 120.259 120.400 -0.099 0.000 3.689 645 K HA -0.146 4.176 4.320 0.004 0.000 0.276 645 K C -0.925 175.637 176.600 -0.065 0.000 0.932 645 K CA 0.176 56.420 56.287 -0.072 0.000 0.758 645 K CB -1.334 31.126 32.500 -0.067 0.000 1.500 645 K HN 0.004 nan 8.250 nan 0.000 0.448 646 V N 1.233 121.123 119.914 -0.041 0.000 2.483 646 V HA 0.137 4.259 4.120 0.004 0.000 0.297 646 V C 0.622 176.796 176.094 0.133 0.000 1.027 646 V CA -0.857 61.443 62.300 0.001 0.000 0.855 646 V CB 2.068 33.799 31.823 -0.154 0.000 0.995 646 V HN 0.398 nan 8.190 nan 0.000 0.424 647 T N 6.030 120.616 114.554 0.053 0.000 2.946 647 T HA 0.394 4.746 4.350 0.004 0.000 0.312 647 T C -0.203 174.567 174.700 0.117 0.000 1.066 647 T CA 0.944 63.008 62.100 -0.061 0.000 1.138 647 T CB 0.177 68.864 68.868 -0.303 0.000 1.014 647 T HN 0.617 nan 8.240 nan 0.000 0.544 648 I N 1.476 122.037 120.570 -0.015 0.000 2.739 648 I HA 0.479 4.651 4.170 0.004 0.000 0.295 648 I C -1.757 174.380 176.117 0.033 0.000 1.677 648 I CA -0.817 60.520 61.300 0.063 0.000 0.976 648 I CB 1.549 39.500 38.000 -0.082 0.000 1.430 648 I HN 0.488 nan 8.210 nan 0.000 0.525 649 V N 4.869 124.859 119.914 0.126 0.000 2.789 649 V HA 0.523 4.646 4.120 0.004 0.000 0.311 649 V C -1.239 174.901 176.094 0.076 0.000 1.073 649 V CA -0.230 62.142 62.300 0.120 0.000 0.921 649 V CB 2.307 34.279 31.823 0.248 0.000 1.009 649 V HN 0.860 nan 8.190 nan 0.000 0.426 650 D N 3.650 124.077 120.400 0.046 0.000 2.329 650 D HA 0.208 4.850 4.640 0.004 0.000 0.246 650 D C 1.260 177.566 176.300 0.009 0.000 1.111 650 D CA 0.110 54.128 54.000 0.031 0.000 0.941 650 D CB 0.533 41.326 40.800 -0.012 0.000 1.169 650 D HN 0.738 nan 8.370 nan 0.000 0.441 651 H N 0.204 119.213 119.070 -0.102 0.000 2.489 651 H HA -0.154 4.404 4.556 0.004 0.000 0.293 651 H C 0.882 176.121 175.328 -0.149 0.000 1.066 651 H CA 1.318 57.273 56.048 -0.155 0.000 1.305 651 H CB -0.517 29.094 29.762 -0.252 0.000 1.386 651 H HN 0.522 nan 8.280 nan 0.000 0.551 652 H N 1.265 120.096 119.070 -0.398 0.000 2.284 652 H HA 0.006 4.565 4.556 0.004 0.000 0.304 652 H C 2.448 177.740 175.328 -0.060 0.000 1.069 652 H CA 1.492 57.408 56.048 -0.220 0.000 1.327 652 H CB -0.025 29.575 29.762 -0.271 0.000 1.387 652 H HN 0.344 nan 8.280 nan 0.000 0.498 653 S N 0.995 116.743 115.700 0.081 0.000 2.359 653 S HA -0.156 4.317 4.470 0.004 0.000 0.224 653 S C 2.465 177.132 174.600 0.112 0.000 1.035 653 S CA 1.035 59.286 58.200 0.086 0.000 1.018 653 S CB -0.418 62.825 63.200 0.072 0.000 0.876 653 S HN 0.534 nan 8.310 nan 0.000 0.448 654 A N 1.645 124.531 122.820 0.111 0.000 1.940 654 A HA -0.149 4.173 4.320 0.004 0.000 0.219 654 A C 2.451 180.133 177.584 0.163 0.000 1.176 654 A CA 2.197 54.319 52.037 0.142 0.000 0.631 654 A CB -1.318 17.754 19.000 0.120 0.000 0.814 654 A HN 0.664 nan 8.150 nan 0.000 0.446 655 T N -2.713 111.921 114.554 0.135 0.000 2.978 655 T HA -0.030 4.323 4.350 0.004 0.000 0.262 655 T C 1.715 176.547 174.700 0.220 0.000 1.063 655 T CA 1.247 63.452 62.100 0.174 0.000 1.140 655 T CB -0.165 68.769 68.868 0.111 0.000 0.886 655 T HN 0.610 nan 8.240 nan 0.000 0.470 656 E N 1.179 121.480 120.200 0.168 0.000 2.072 656 E HA -0.103 4.249 4.350 0.004 0.000 0.191 656 E C 2.308 178.997 176.600 0.149 0.000 0.985 656 E CA 1.117 57.605 56.400 0.147 0.000 0.801 656 E CB -0.202 29.565 29.700 0.110 0.000 0.750 656 E HN 0.486 nan 8.360 nan 0.000 0.452 657 S N 0.177 115.973 115.700 0.160 0.000 2.368 657 S HA -0.153 4.320 4.470 0.004 0.000 0.225 657 S C 1.491 176.206 174.600 0.192 0.000 1.030 657 S CA 1.088 59.382 58.200 0.157 0.000 0.999 657 S CB -0.425 62.871 63.200 0.160 0.000 0.844 657 S HN 0.398 nan 8.310 nan 0.000 0.459 658 F N 2.228 122.249 119.950 0.118 0.000 2.216 658 F HA -0.088 4.441 4.527 0.003 0.000 0.300 658 F C 1.775 177.676 175.800 0.168 0.000 1.085 658 F CA 0.946 59.038 58.000 0.152 0.000 1.326 658 F CB -0.196 38.873 39.000 0.115 0.000 1.027 658 F HN 0.108 nan 8.300 nan 0.000 0.497 659 I N 0.594 121.218 120.570 0.091 0.000 2.202 659 I HA -0.268 3.904 4.170 0.004 0.000 0.242 659 I C 2.204 178.281 176.117 -0.067 0.000 1.091 659 I CA 1.466 62.767 61.300 0.002 0.000 1.368 659 I CB -1.241 36.821 38.000 0.104 0.000 1.058 659 I HN 0.193 nan 8.210 nan 0.000 0.410 660 K N -0.398 120.001 120.400 -0.002 0.000 2.097 660 K HA -0.236 4.086 4.320 0.004 0.000 0.206 660 K C 2.162 178.748 176.600 -0.024 0.000 1.049 660 K CA 1.405 57.692 56.287 -0.001 0.000 0.933 660 K CB -0.368 32.155 32.500 0.038 0.000 0.717 660 K HN 0.338 nan 8.250 nan 0.000 0.442 661 H N 1.043 120.033 119.070 -0.134 0.000 2.326 661 H HA -0.040 4.518 4.556 0.004 0.000 0.301 661 H C 2.063 177.256 175.328 -0.224 0.000 1.081 661 H CA 1.924 57.878 56.048 -0.157 0.000 1.334 661 H CB -0.065 29.592 29.762 -0.175 0.000 1.385 661 H HN 0.048 nan 8.280 nan 0.000 0.504 662 M N 0.176 119.447 119.600 -0.548 0.000 2.108 662 M HA -0.187 4.295 4.480 0.004 0.000 0.261 662 M C 1.913 178.142 176.300 -0.118 0.000 1.066 662 M CA 2.175 57.198 55.300 -0.461 0.000 1.107 662 M CB -0.036 32.286 32.600 -0.465 0.000 1.356 662 M HN 0.467 nan 8.290 nan 0.000 0.406 663 E N -0.020 120.111 120.200 -0.114 0.000 2.051 663 E HA -0.231 4.122 4.350 0.004 0.000 0.192 663 E C 1.818 178.415 176.600 -0.005 0.000 0.991 663 E CA 1.314 57.687 56.400 -0.045 0.000 0.799 663 E CB -0.469 29.192 29.700 -0.064 0.000 0.748 663 E HN 0.607 nan 8.360 nan 0.000 0.449 664 N N 0.994 119.656 118.700 -0.064 0.000 2.149 664 N HA -0.203 4.539 4.740 0.004 0.000 0.188 664 N C 1.568 177.035 175.510 -0.071 0.000 1.019 664 N CA 1.031 54.051 53.050 -0.049 0.000 0.857 664 N CB 0.142 38.605 38.487 -0.040 0.000 0.997 664 N HN 0.145 nan 8.380 nan 0.000 0.426 665 E N -0.208 119.883 120.200 -0.181 0.000 2.150 665 E HA -0.143 4.209 4.350 0.004 0.000 0.193 665 E C 1.714 178.237 176.600 -0.129 0.000 0.985 665 E CA 0.662 56.929 56.400 -0.221 0.000 0.814 665 E CB -0.378 29.062 29.700 -0.432 0.000 0.752 665 E HN 0.523 nan 8.360 nan 0.000 0.466 666 Y N 1.656 121.882 120.300 -0.123 0.000 2.200 666 Y HA -0.166 4.387 4.550 0.004 0.000 0.290 666 Y C 2.553 178.433 175.900 -0.034 0.000 1.137 666 Y CA 1.717 59.784 58.100 -0.054 0.000 1.163 666 Y CB -0.083 38.353 38.460 -0.039 0.000 0.988 666 Y HN 0.092 nan 8.280 nan 0.000 0.518 667 R N -0.587 119.977 120.500 0.108 0.000 2.115 667 R HA -0.074 4.268 4.340 0.004 0.000 0.226 667 R C 1.983 178.297 176.300 0.022 0.000 1.100 667 R CA 1.596 57.731 56.100 0.058 0.000 0.980 667 R CB -1.350 28.973 30.300 0.039 0.000 0.875 667 R HN 0.513 nan 8.270 nan 0.000 0.445 668 C N -1.714 117.586 119.300 0.001 0.000 2.791 668 C HA 0.437 4.899 4.460 0.004 0.000 0.288 668 C C 2.155 177.132 174.990 -0.021 0.000 1.271 668 C CA -0.508 58.509 59.018 -0.002 0.000 1.726 668 C CB -0.108 27.640 27.740 0.013 0.000 2.145 668 C HN 0.408 nan 8.230 nan 0.000 0.572 669 R N 0.282 120.748 120.500 -0.057 0.000 2.369 669 R HA 0.335 4.677 4.340 0.004 0.000 0.210 669 R C 1.582 177.822 176.300 -0.100 0.000 0.881 669 R CA 0.900 56.950 56.100 -0.083 0.000 1.031 669 R CB 0.481 30.704 30.300 -0.128 0.000 1.184 669 R HN 0.631 nan 8.270 nan 0.000 0.581 670 G N -0.111 108.627 108.800 -0.102 0.000 2.132 670 G HA2 -0.150 3.813 3.960 0.004 0.000 0.234 670 G HA3 -0.150 3.813 3.960 0.004 0.000 0.234 670 G C 0.107 174.865 174.900 -0.236 0.000 0.989 670 G CA -0.000 45.045 45.100 -0.091 0.000 0.676 670 G HN 0.763 nan 8.290 nan 0.000 0.522 671 G N -2.388 106.107 108.800 -0.509 0.000 2.320 671 G HA2 0.546 4.508 3.960 0.004 0.000 0.297 671 G HA3 0.546 4.508 3.960 0.004 0.000 0.297 671 G C -0.865 173.637 174.900 -0.664 0.000 1.344 671 G CA 0.443 45.008 45.100 -0.890 0.000 0.851 671 G HN 1.894 nan 8.290 nan 0.000 0.567 672 C N 2.174 121.154 119.300 -0.534 0.000 3.140 672 C HA 0.585 5.047 4.460 0.004 0.000 0.374 672 C C -2.570 172.288 174.990 -0.220 0.000 1.055 672 C CA -1.025 57.819 59.018 -0.289 0.000 1.315 672 C CB 0.628 28.235 27.740 -0.222 0.000 1.732 672 C HN 0.712 nan 8.230 nan 0.000 0.532 673 P HA 0.384 nan 4.420 nan 0.000 0.267 673 P C -0.516 176.666 177.300 -0.197 0.000 1.205 673 P CA 0.719 63.422 63.100 -0.661 0.000 0.765 673 P CB 1.068 32.139 31.700 -1.048 0.000 0.828 674 A N 2.606 125.387 122.820 -0.065 0.000 2.520 674 A HA 0.410 4.733 4.320 0.004 0.000 0.298 674 A C -1.034 176.603 177.584 0.089 0.000 1.051 674 A CA -0.581 51.507 52.037 0.085 0.000 0.690 674 A CB 1.338 20.509 19.000 0.284 0.000 1.281 674 A HN 0.461 nan 8.150 nan 0.000 0.402 675 D N 1.830 122.276 120.400 0.076 0.000 2.443 675 D HA 0.138 4.780 4.640 0.004 0.000 0.221 675 D C 0.708 177.141 176.300 0.221 0.000 1.097 675 D CA -0.414 53.666 54.000 0.133 0.000 0.865 675 D CB 0.491 41.327 40.800 0.061 0.000 1.034 675 D HN 0.613 nan 8.370 nan 0.000 0.511 676 W N 3.975 125.318 121.300 0.073 0.000 2.338 676 W HA -0.241 4.422 4.660 0.004 0.000 0.304 676 W C 1.735 178.297 176.519 0.071 0.000 1.212 676 W CA 1.032 58.410 57.345 0.055 0.000 1.264 676 W CB 0.060 29.530 29.460 0.017 0.000 1.142 676 W HN 0.307 nan 8.180 nan 0.000 0.512 677 V N -0.414 119.807 119.914 0.511 0.000 2.392 677 V HA -0.323 3.800 4.120 0.004 0.000 0.249 677 V C 1.608 177.830 176.094 0.214 0.000 1.059 677 V CA 2.150 64.694 62.300 0.407 0.000 1.051 677 V CB -0.931 31.134 31.823 0.404 0.000 0.658 677 V HN 0.302 nan 8.190 nan 0.000 0.455 678 W N -1.294 120.009 121.300 0.005 0.000 2.588 678 W HA 0.181 4.844 4.660 0.004 0.000 0.277 678 W C 2.231 178.658 176.519 -0.153 0.000 1.221 678 W CA 0.052 57.365 57.345 -0.053 0.000 1.355 678 W CB -0.229 29.219 29.460 -0.019 0.000 1.083 678 W HN 0.074 nan 8.180 nan 0.000 0.581 679 I N 0.054 120.612 120.570 -0.020 0.000 2.179 679 I HA -0.132 4.040 4.170 0.004 0.000 0.242 679 I C 0.777 176.710 176.117 -0.307 0.000 1.088 679 I CA 0.888 62.046 61.300 -0.237 0.000 1.357 679 I CB -1.705 36.089 38.000 -0.343 0.000 1.051 679 I HN -0.412 nan 8.210 nan 0.000 0.409 680 V N 3.641 123.281 119.914 -0.458 0.000 2.599 680 V HA 0.021 4.144 4.120 0.004 0.000 0.300 680 V C -1.890 174.028 176.094 -0.292 0.000 1.034 680 V CA -0.838 61.176 62.300 -0.477 0.000 1.115 680 V CB -0.057 31.229 31.823 -0.895 0.000 0.934 680 V HN 0.146 nan 8.190 nan 0.000 0.485 681 P HA 0.145 nan 4.420 nan 0.000 0.269 681 P C -1.902 175.273 177.300 -0.208 0.000 1.215 681 P CA -1.157 61.822 63.100 -0.201 0.000 0.780 681 P CB 0.085 31.677 31.700 -0.180 0.000 0.898 682 P HA 0.010 nan 4.420 nan 0.000 0.252 682 P C -0.188 177.001 177.300 -0.186 0.000 1.265 682 P CA 0.999 63.984 63.100 -0.192 0.000 0.775 682 P CB -0.144 31.436 31.700 -0.201 0.000 1.128 683 M N -4.918 114.547 119.600 -0.226 0.000 2.534 683 M HA 0.423 4.905 4.480 0.004 0.000 0.280 683 M C -0.493 175.686 176.300 -0.201 0.000 1.217 683 M CA -0.526 54.646 55.300 -0.213 0.000 0.893 683 M CB 1.560 34.001 32.600 -0.265 0.000 1.730 683 M HN -0.348 nan 8.290 nan 0.000 0.483 684 S N 0.685 116.314 115.700 -0.118 0.000 3.419 684 S HA -0.196 4.276 4.470 0.004 0.000 0.350 684 S C 1.149 175.698 174.600 -0.084 0.000 1.128 684 S CA 1.139 59.307 58.200 -0.053 0.000 0.999 684 S CB -1.960 61.277 63.200 0.062 0.000 0.923 684 S HN 1.271 nan 8.310 nan 0.000 0.522 685 G N 2.317 111.037 108.800 -0.134 0.000 2.766 685 G HA2 -0.389 3.573 3.960 0.004 0.000 0.222 685 G HA3 -0.389 3.573 3.960 0.004 0.000 0.222 685 G C 1.435 176.135 174.900 -0.333 0.000 1.225 685 G CA 1.807 46.817 45.100 -0.150 0.000 0.784 685 G HN 1.379 nan 8.290 nan 0.000 0.631 686 S N 0.672 115.895 115.700 -0.795 0.000 2.603 686 S HA 0.072 4.544 4.470 0.004 0.000 0.229 686 S C 1.909 176.446 174.600 -0.105 0.000 0.972 686 S CA 0.958 58.565 58.200 -0.988 0.000 0.935 686 S CB -0.452 62.026 63.200 -1.202 0.000 0.769 686 S HN 0.822 nan 8.310 nan 0.000 0.536 687 I N 0.313 120.878 120.570 -0.009 0.000 3.891 687 I HA 0.329 4.501 4.170 0.004 0.000 0.331 687 I C 0.012 176.257 176.117 0.214 0.000 1.406 687 I CA -0.512 60.871 61.300 0.139 0.000 1.139 687 I CB -0.307 37.773 38.000 0.134 0.000 1.056 687 I HN 0.204 nan 8.210 nan 0.000 0.399 688 T N -2.021 112.650 114.554 0.194 0.000 2.841 688 T HA 0.471 4.823 4.350 0.004 0.000 0.283 688 T C -1.733 173.137 174.700 0.283 0.000 1.000 688 T CA -1.877 60.345 62.100 0.203 0.000 0.977 688 T CB 2.101 71.033 68.868 0.107 0.000 0.979 688 T HN -0.121 nan 8.240 nan 0.000 0.446 689 P HA -0.145 nan 4.420 nan 0.000 0.218 689 P C 1.847 179.347 177.300 0.334 0.000 1.148 689 P CA 1.282 64.583 63.100 0.335 0.000 0.822 689 P CB -0.338 31.497 31.700 0.226 0.000 0.784 690 V N -3.539 116.514 119.914 0.232 0.000 2.568 690 V HA -0.230 3.893 4.120 0.004 0.000 0.253 690 V C 2.385 178.539 176.094 0.100 0.000 1.072 690 V CA 1.490 63.885 62.300 0.158 0.000 1.084 690 V CB -2.297 29.542 31.823 0.026 0.000 0.676 690 V HN -0.102 nan 8.190 nan 0.000 0.469 691 F N 1.714 121.619 119.950 -0.074 0.000 2.134 691 F HA -0.140 4.389 4.527 0.003 0.000 0.299 691 F C 2.473 178.357 175.800 0.139 0.000 1.097 691 F CA 2.203 60.160 58.000 -0.071 0.000 1.264 691 F CB -0.275 38.558 39.000 -0.278 0.000 1.001 691 F HN 0.271 nan 8.300 nan 0.000 0.479 692 H N -0.913 118.467 119.070 0.516 0.000 2.533 692 H HA 0.094 4.652 4.556 0.003 0.000 0.271 692 H C 0.242 175.808 175.328 0.397 0.000 1.000 692 H CA 0.215 56.523 56.048 0.434 0.000 1.149 692 H CB -0.216 29.784 29.762 0.396 0.000 1.375 692 H HN 0.251 nan 8.280 nan 0.000 0.582 693 Q N 1.943 122.008 119.800 0.442 0.000 2.340 693 Q HA 0.159 4.501 4.340 0.004 0.000 0.259 693 Q C -0.590 175.648 176.000 0.397 0.000 0.964 693 Q CA -0.414 55.612 55.803 0.372 0.000 0.900 693 Q CB 0.800 29.722 28.738 0.306 0.000 1.228 693 Q HN 0.238 nan 8.270 nan 0.000 0.449 694 E N 3.569 123.948 120.200 0.300 0.000 2.373 694 E HA 0.294 4.646 4.350 0.004 0.000 0.267 694 E C -0.484 176.258 176.600 0.237 0.000 1.032 694 E CA 0.180 56.720 56.400 0.232 0.000 0.889 694 E CB 0.906 30.722 29.700 0.194 0.000 0.984 694 E HN 0.600 nan 8.360 nan 0.000 0.425 695 M N 2.222 121.967 119.600 0.242 0.000 2.619 695 M HA 0.423 4.905 4.480 0.004 0.000 0.297 695 M C -1.088 175.332 176.300 0.200 0.000 1.229 695 M CA -0.709 54.746 55.300 0.258 0.000 0.860 695 M CB 1.840 34.635 32.600 0.324 0.000 1.741 695 M HN 0.226 nan 8.290 nan 0.000 0.462 696 L N 1.648 122.996 121.223 0.208 0.000 2.325 696 L HA 0.502 4.844 4.340 0.004 0.000 0.281 696 L C -0.690 176.237 176.870 0.095 0.000 1.004 696 L CA -0.409 54.551 54.840 0.200 0.000 0.823 696 L CB 1.587 43.831 42.059 0.308 0.000 1.236 696 L HN 0.720 nan 8.230 nan 0.000 0.415 697 N N 3.083 121.844 118.700 0.101 0.000 2.421 697 N HA 0.601 5.344 4.740 0.004 0.000 0.285 697 N C -1.688 173.885 175.510 0.105 0.000 1.027 697 N CA -0.395 52.650 53.050 -0.009 0.000 0.918 697 N CB 1.327 39.836 38.487 0.037 0.000 1.152 697 N HN 0.478 nan 8.380 nan 0.000 0.485 698 Y N -0.305 120.008 120.300 0.022 0.000 2.702 698 Y HA 0.419 4.971 4.550 0.004 0.000 0.336 698 Y C -1.510 174.385 175.900 -0.009 0.000 1.203 698 Y CA -1.359 56.748 58.100 0.012 0.000 1.072 698 Y CB 0.663 39.143 38.460 0.033 0.000 1.327 698 Y HN 0.234 nan 8.280 nan 0.000 0.456 699 R N 2.428 123.045 120.500 0.196 0.000 2.294 699 R HA 0.717 5.059 4.340 0.004 0.000 0.319 699 R C -1.370 174.997 176.300 0.111 0.000 0.984 699 R CA -0.745 55.404 56.100 0.083 0.000 0.861 699 R CB 1.526 31.843 30.300 0.029 0.000 1.104 699 R HN 0.687 nan 8.270 nan 0.000 0.451 700 L N 2.009 123.266 121.223 0.057 0.000 2.362 700 L HA 0.498 4.840 4.340 0.004 0.000 0.271 700 L C 0.329 177.199 176.870 -0.001 0.000 1.002 700 L CA -0.947 53.923 54.840 0.049 0.000 0.818 700 L CB 2.337 44.429 42.059 0.055 0.000 1.298 700 L HN 0.680 nan 8.230 nan 0.000 0.420 701 T N -0.666 113.893 114.554 0.008 0.000 2.925 701 T HA 0.587 4.939 4.350 0.004 0.000 0.285 701 T C -2.573 172.143 174.700 0.027 0.000 1.021 701 T CA -2.128 59.965 62.100 -0.011 0.000 1.042 701 T CB 1.534 70.400 68.868 -0.003 0.000 1.037 701 T HN 0.213 nan 8.240 nan 0.000 0.481 702 P HA 0.315 nan 4.420 nan 0.000 0.270 702 P C -0.539 176.657 177.300 -0.173 0.000 1.227 702 P CA -0.221 62.808 63.100 -0.119 0.000 0.788 702 P CB 0.436 32.036 31.700 -0.166 0.000 0.926 703 S N -0.248 115.300 115.700 -0.254 0.000 2.565 703 S HA 0.628 5.100 4.470 0.004 0.000 0.269 703 S C -1.449 172.928 174.600 -0.371 0.000 1.153 703 S CA -0.841 57.201 58.200 -0.264 0.000 0.835 703 S CB 0.628 63.748 63.200 -0.134 0.000 1.122 703 S HN 0.122 nan 8.310 nan 0.000 0.462 704 F N 1.475 121.361 119.950 -0.105 0.000 2.415 704 F HA 0.610 5.139 4.527 0.004 0.000 0.348 704 F C 0.865 176.569 175.800 -0.160 0.000 1.119 704 F CA -0.246 57.699 58.000 -0.092 0.000 1.069 704 F CB 1.385 40.325 39.000 -0.100 0.000 1.124 704 F HN 0.524 nan 8.300 nan 0.000 0.472 705 E N 2.282 122.509 120.200 0.044 0.000 2.339 705 E HA 0.317 4.670 4.350 0.004 0.000 0.262 705 E C -1.143 175.434 176.600 -0.038 0.000 0.934 705 E CA -0.867 55.475 56.400 -0.096 0.000 0.802 705 E CB 1.973 31.647 29.700 -0.043 0.000 1.275 705 E HN 0.507 nan 8.360 nan 0.000 0.427 706 Y N 0.568 120.876 120.300 0.014 0.000 2.326 706 Y HA 0.213 4.765 4.550 0.004 0.000 0.324 706 Y C 0.857 176.742 175.900 -0.025 0.000 1.291 706 Y CA -0.404 57.691 58.100 -0.009 0.000 1.348 706 Y CB 1.147 39.592 38.460 -0.026 0.000 1.294 706 Y HN 0.281 nan 8.280 nan 0.000 0.525 707 Q N 0.232 120.109 119.800 0.129 0.000 2.435 707 Q HA 0.500 4.843 4.340 0.004 0.000 0.282 707 Q C -3.133 172.813 176.000 -0.091 0.000 1.020 707 Q CA -2.443 53.365 55.803 0.009 0.000 0.820 707 Q CB 1.506 30.239 28.738 -0.008 0.000 1.436 707 Q HN 0.293 nan 8.270 nan 0.000 0.395 708 P HA -0.004 nan 4.420 nan 0.000 0.266 708 P C -0.883 176.180 177.300 -0.394 0.000 1.193 708 P CA 0.125 63.094 63.100 -0.220 0.000 0.770 708 P CB 0.377 31.970 31.700 -0.179 0.000 0.836 709 D N 3.797 123.840 120.400 -0.594 0.000 2.458 709 D HA -0.025 4.617 4.640 0.004 0.000 0.243 709 D C -1.024 174.599 176.300 -1.127 0.000 1.146 709 D CA -0.866 52.453 54.000 -1.135 0.000 0.877 709 D CB 0.551 40.245 40.800 -1.844 0.000 1.176 709 D HN 0.279 nan 8.370 nan 0.000 0.461 710 P HA -0.172 nan 4.420 nan 0.000 0.217 710 P C 1.363 178.103 177.300 -0.933 0.000 1.148 710 P CA 1.343 63.834 63.100 -1.015 0.000 0.828 710 P CB -0.150 30.675 31.700 -1.458 0.000 0.783 711 W N 0.638 121.463 121.300 -0.793 0.000 2.699 711 W HA 0.090 4.752 4.660 0.004 0.000 0.249 711 W C 1.129 177.643 176.519 -0.009 0.000 1.280 711 W CA 0.483 57.644 57.345 -0.307 0.000 1.345 711 W CB -2.327 27.113 29.460 -0.034 0.000 1.128 711 W HN -0.060 nan 8.180 nan 0.000 0.642 712 N N -0.168 118.420 118.700 -0.185 0.000 2.280 712 N HA 0.015 4.758 4.740 0.004 0.000 0.192 712 N C 1.246 176.741 175.510 -0.026 0.000 1.109 712 N CA 1.115 54.157 53.050 -0.013 0.000 0.855 712 N CB 0.272 38.696 38.487 -0.105 0.000 0.974 712 N HN 0.304 nan 8.380 nan 0.000 0.482 713 T N -4.084 110.427 114.554 -0.072 0.000 2.992 713 T HA 0.021 4.373 4.350 0.004 0.000 0.255 713 T C 0.305 175.001 174.700 -0.006 0.000 0.938 713 T CA -0.279 61.793 62.100 -0.046 0.000 0.895 713 T CB -0.266 68.542 68.868 -0.099 0.000 1.221 713 T HN 0.076 nan 8.240 nan 0.000 0.512 714 H N 2.048 121.059 119.070 -0.099 0.000 3.004 714 H HA 0.417 4.975 4.556 0.004 0.000 0.316 714 H C -0.457 174.816 175.328 -0.093 0.000 1.014 714 H CA -0.082 55.891 56.048 -0.124 0.000 1.454 714 H CB 0.393 30.055 29.762 -0.167 0.000 1.472 714 H HN 0.070 nan 8.280 nan 0.000 0.571 715 V N 7.722 127.219 119.914 -0.695 0.000 2.356 715 V HA -0.001 4.121 4.120 0.004 0.000 0.258 715 V C -0.127 175.491 176.094 -0.793 0.000 1.065 715 V CA -0.336 61.678 62.300 -0.476 0.000 0.935 715 V CB -0.791 30.879 31.823 -0.254 0.000 1.061 715 V HN 0.743 nan 8.190 nan 0.000 0.484 716 W N 5.594 126.658 121.300 -0.394 0.000 2.148 716 W HA 0.299 4.961 4.660 0.004 0.000 0.347 716 W C 0.762 177.242 176.519 -0.064 0.000 1.288 716 W CA -0.118 57.152 57.345 -0.126 0.000 1.252 716 W CB 0.485 29.986 29.460 0.067 0.000 1.156 716 W HN 0.305 nan 8.180 nan 0.000 0.580 717 K N 0.000 120.567 120.400 0.278 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.383 56.287 0.160 0.000 0.838 717 K CB 0.000 32.569 32.500 0.116 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543