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 1lzz_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA 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 DPWNTHVW 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 0.000 176.420 176.300 0.200 0.000 0.893 299 R CA 0.000 56.237 56.100 0.229 0.000 0.921 299 R CB 0.000 30.460 30.300 0.267 0.000 0.687 300 F N 3.044 123.052 119.950 0.097 0.000 2.310 300 F HA 0.449 4.884 4.527 -0.152 0.000 0.365 300 F C -0.065 175.790 175.800 0.092 0.000 1.080 300 F CA -0.747 57.323 58.000 0.118 0.000 1.187 300 F CB 0.901 39.937 39.000 0.060 0.000 1.465 300 F HN -0.094 nan 8.300 nan 0.000 0.496 301 L N 3.208 124.537 121.223 0.175 0.000 2.461 301 L HA 0.244 4.493 4.340 -0.153 0.000 0.272 301 L C 0.309 177.234 176.870 0.091 0.000 1.197 301 L CA -0.027 54.841 54.840 0.047 0.000 0.836 301 L CB 0.558 42.513 42.059 -0.174 0.000 1.105 301 L HN 0.426 nan 8.230 nan 0.000 0.477 302 K N 1.588 122.025 120.400 0.062 0.000 2.259 302 K HA 0.654 4.882 4.320 -0.153 0.000 0.249 302 K C -1.317 175.297 176.600 0.022 0.000 0.942 302 K CA -0.741 55.574 56.287 0.047 0.000 0.816 302 K CB 2.582 35.096 32.500 0.024 0.000 1.155 302 K HN 0.211 nan 8.250 nan 0.000 0.428 303 V N 2.939 122.840 119.914 -0.022 0.000 2.487 303 V HA 0.312 4.340 4.120 -0.153 0.000 0.298 303 V C -0.571 175.462 176.094 -0.101 0.000 1.028 303 V CA -0.780 61.498 62.300 -0.037 0.000 0.860 303 V CB 1.637 33.426 31.823 -0.057 0.000 0.991 303 V HN 0.655 nan 8.190 nan 0.000 0.427 304 K N 4.197 124.556 120.400 -0.068 0.000 2.207 304 K HA 0.433 4.661 4.320 -0.153 0.000 0.255 304 K C -0.610 175.918 176.600 -0.121 0.000 0.941 304 K CA -0.696 55.476 56.287 -0.192 0.000 0.825 304 K CB 1.446 33.700 32.500 -0.410 0.000 1.119 304 K HN 0.689 nan 8.250 nan 0.000 0.430 305 N N 4.032 122.646 118.700 -0.143 0.000 2.437 305 N HA 0.092 4.741 4.740 -0.153 0.000 0.259 305 N C -0.373 175.113 175.510 -0.041 0.000 0.983 305 N CA -0.350 52.719 53.050 0.032 0.000 0.937 305 N CB 0.487 39.000 38.487 0.043 0.000 1.122 305 N HN 0.660 nan 8.380 nan 0.000 0.499 306 W N 2.094 123.466 121.300 0.121 0.000 3.077 306 W HA 0.156 4.724 4.660 -0.153 0.000 0.245 306 W C 1.936 178.501 176.519 0.076 0.000 1.316 306 W CA -0.200 57.208 57.345 0.105 0.000 1.537 306 W CB 0.311 29.853 29.460 0.137 0.000 1.131 306 W HN 0.655 nan 8.180 nan 0.000 0.695 307 E N -0.263 120.064 120.200 0.211 0.000 2.251 307 E HA -0.084 4.174 4.350 -0.153 0.000 0.194 307 E C 1.684 178.298 176.600 0.023 0.000 0.964 307 E CA 1.563 57.991 56.400 0.046 0.000 0.868 307 E CB 0.213 29.883 29.700 -0.050 0.000 0.828 307 E HN 0.198 nan 8.360 nan 0.000 0.481 308 T N -2.644 111.923 114.554 0.021 0.000 3.040 308 T HA 0.143 4.402 4.350 -0.153 0.000 0.266 308 T C 0.352 175.021 174.700 -0.053 0.000 1.005 308 T CA 0.196 62.289 62.100 -0.011 0.000 0.906 308 T CB 0.401 69.267 68.868 -0.003 0.000 1.082 308 T HN 0.024 nan 8.240 nan 0.000 0.531 309 D N 0.230 120.572 120.400 -0.097 0.000 3.006 309 D HA -0.140 4.408 4.640 -0.153 0.000 0.208 309 D C 0.065 176.262 176.300 -0.171 0.000 1.116 309 D CA 0.650 54.545 54.000 -0.175 0.000 0.998 309 D CB -1.614 39.110 40.800 -0.126 0.000 1.124 309 D HN 0.440 nan 8.370 nan 0.000 0.413 310 V N 1.290 121.130 119.914 -0.125 0.000 2.599 310 V HA 0.112 4.140 4.120 -0.153 0.000 0.300 310 V C 0.856 176.858 176.094 -0.155 0.000 1.034 310 V CA 0.110 62.340 62.300 -0.116 0.000 1.115 310 V CB 1.592 33.364 31.823 -0.085 0.000 0.934 310 V HN -0.072 nan 8.190 nan 0.000 0.485 311 V N 6.984 126.810 119.914 -0.147 0.000 2.495 311 V HA 0.528 4.556 4.120 -0.153 0.000 0.298 311 V C -0.137 175.868 176.094 -0.147 0.000 1.031 311 V CA -0.546 61.661 62.300 -0.156 0.000 0.871 311 V CB 1.724 33.466 31.823 -0.135 0.000 0.988 311 V HN 0.624 nan 8.190 nan 0.000 0.432 312 L N 3.224 124.323 121.223 -0.208 0.000 2.342 312 L HA 0.653 4.901 4.340 -0.153 0.000 0.271 312 L C -0.023 176.794 176.870 -0.089 0.000 1.008 312 L CA -0.462 54.231 54.840 -0.245 0.000 0.818 312 L CB 2.437 44.068 42.059 -0.712 0.000 1.296 312 L HN 0.527 nan 8.230 nan 0.000 0.427 313 T N 0.350 114.961 114.554 0.095 0.000 2.795 313 T HA 0.214 4.472 4.350 -0.153 0.000 0.282 313 T C -0.711 174.211 174.700 0.371 0.000 0.980 313 T CA -0.392 61.830 62.100 0.202 0.000 1.012 313 T CB 1.363 70.343 68.868 0.187 0.000 0.936 313 T HN 0.431 nan 8.240 nan 0.000 0.457 314 D N 1.940 122.549 120.400 0.349 0.000 2.303 314 D HA 0.279 4.827 4.640 -0.153 0.000 0.236 314 D C 0.741 177.158 176.300 0.195 0.000 1.068 314 D CA -0.395 53.791 54.000 0.310 0.000 0.830 314 D CB 1.656 42.670 40.800 0.357 0.000 1.109 314 D HN 0.640 nan 8.370 nan 0.000 0.496 315 T N 0.807 115.366 114.554 0.007 0.000 2.954 315 T HA 0.061 4.319 4.350 -0.153 0.000 0.252 315 T C 2.071 176.543 174.700 -0.379 0.000 0.983 315 T CA -0.257 61.674 62.100 -0.281 0.000 0.941 315 T CB -0.020 68.656 68.868 -0.320 0.000 1.141 315 T HN 0.332 nan 8.240 nan 0.000 0.500 316 L N 2.349 123.439 121.223 -0.221 0.000 2.081 316 L HA -0.187 4.061 4.340 -0.153 0.000 0.212 316 L C 3.061 179.691 176.870 -0.400 0.000 1.080 316 L CA 2.195 56.902 54.840 -0.222 0.000 0.754 316 L CB -0.510 41.500 42.059 -0.082 0.000 0.893 316 L HN 0.587 nan 8.230 nan 0.000 0.433 317 H N -0.497 118.140 119.070 -0.723 0.000 2.489 317 H HA -0.189 4.275 4.556 -0.153 0.000 0.295 317 H C 1.914 176.897 175.328 -0.574 0.000 1.082 317 H CA 1.053 56.377 56.048 -1.206 0.000 1.295 317 H CB -0.765 28.247 29.762 -1.249 0.000 1.380 317 H HN 0.413 nan 8.280 nan 0.000 0.548 318 L N 0.422 120.992 121.223 -1.088 0.000 2.633 318 L HA -0.049 4.199 4.340 -0.153 0.000 0.235 318 L C 1.655 178.293 176.870 -0.387 0.000 1.163 318 L CA 0.915 55.315 54.840 -0.733 0.000 0.859 318 L CB -0.088 41.538 42.059 -0.723 0.000 0.973 318 L HN 0.212 nan 8.230 nan 0.000 0.451 319 K N -1.074 119.133 120.400 -0.322 0.000 2.373 319 K HA 0.111 4.339 4.320 -0.153 0.000 0.202 319 K C 0.829 177.363 176.600 -0.110 0.000 1.025 319 K CA -0.165 56.015 56.287 -0.178 0.000 1.115 319 K CB 0.757 33.172 32.500 -0.141 0.000 0.858 319 K HN 0.020 nan 8.250 nan 0.000 0.525 320 S N 0.201 115.820 115.700 -0.134 0.000 2.573 320 S HA 0.010 4.388 4.470 -0.153 0.000 0.277 320 S C 0.961 175.549 174.600 -0.021 0.000 1.346 320 S CA 0.360 58.541 58.200 -0.032 0.000 1.034 320 S CB 0.998 64.184 63.200 -0.024 0.000 0.879 320 S HN 0.224 nan 8.310 nan 0.000 0.528 321 T N 3.310 117.872 114.554 0.012 0.000 3.048 321 T HA 0.330 4.589 4.350 -0.153 0.000 0.254 321 T C 0.211 174.922 174.700 0.018 0.000 0.942 321 T CA -0.198 61.907 62.100 0.007 0.000 0.931 321 T CB -0.185 68.687 68.868 0.007 0.000 1.220 321 T HN 0.536 nan 8.240 nan 0.000 0.503 322 L N 2.301 123.541 121.223 0.029 0.000 2.421 322 L HA 0.528 4.776 4.340 -0.153 0.000 0.263 322 L C 0.279 177.172 176.870 0.038 0.000 1.122 322 L CA -0.769 54.089 54.840 0.029 0.000 0.804 322 L CB 0.809 42.883 42.059 0.024 0.000 1.150 322 L HN 0.223 nan 8.230 nan 0.000 0.457 323 E N -0.355 119.865 120.200 0.033 0.000 2.349 323 E HA 0.091 4.350 4.350 -0.153 0.000 0.265 323 E C 0.348 176.974 176.600 0.044 0.000 1.064 323 E CA 0.022 56.444 56.400 0.037 0.000 0.886 323 E CB 1.178 30.897 29.700 0.031 0.000 1.036 323 E HN 0.704 nan 8.360 nan 0.000 0.413 324 T N -1.430 113.154 114.554 0.049 0.000 3.037 324 T HA 0.242 4.501 4.350 -0.153 0.000 0.251 324 T C 1.345 176.072 174.700 0.045 0.000 1.079 324 T CA 0.345 62.476 62.100 0.052 0.000 1.067 324 T CB 0.298 69.204 68.868 0.063 0.000 0.948 324 T HN 0.757 nan 8.240 nan 0.000 0.496 325 G N 0.380 109.205 108.800 0.041 0.000 2.234 325 G HA2 -0.240 3.628 3.960 -0.153 0.000 0.235 325 G HA3 -0.240 3.628 3.960 -0.153 0.000 0.235 325 G C 0.315 175.238 174.900 0.039 0.000 0.997 325 G CA -0.172 44.952 45.100 0.040 0.000 0.623 325 G HN 0.736 nan 8.290 nan 0.000 0.514 326 C N 1.147 120.470 119.300 0.039 0.000 2.347 326 C HA 0.962 5.331 4.460 -0.153 0.000 0.366 326 C C 0.940 175.949 174.990 0.031 0.000 1.241 326 C CA 0.542 59.580 59.018 0.034 0.000 2.360 326 C CB 1.101 28.859 27.740 0.031 0.000 2.290 326 C HN 1.100 nan 8.230 nan 0.000 0.587 327 T N -1.948 112.622 114.554 0.026 0.000 2.778 327 T HA 0.382 4.640 4.350 -0.153 0.000 0.293 327 T C 0.109 174.793 174.700 -0.027 0.000 1.144 327 T CA -0.474 61.636 62.100 0.017 0.000 1.010 327 T CB 1.065 69.966 68.868 0.055 0.000 1.325 327 T HN 0.501 nan 8.240 nan 0.000 0.515 328 E N -0.275 119.865 120.200 -0.099 0.000 2.338 328 E HA -0.032 4.227 4.350 -0.153 0.000 0.197 328 E C 1.372 177.781 176.600 -0.319 0.000 1.007 328 E CA 1.068 57.332 56.400 -0.227 0.000 0.849 328 E CB -0.161 29.337 29.700 -0.337 0.000 0.774 328 E HN 0.571 nan 8.360 nan 0.000 0.506 329 H N -1.221 117.855 119.070 0.009 0.000 2.622 329 H HA 0.395 4.859 4.556 -0.153 0.000 0.269 329 H C 0.114 175.446 175.328 0.007 0.000 0.977 329 H CA 0.174 56.227 56.048 0.007 0.000 1.179 329 H CB 1.070 30.837 29.762 0.008 0.000 1.458 329 H HN 0.095 nan 8.280 nan 0.000 0.531 330 I N 0.348 120.971 120.570 0.088 0.000 2.743 330 I HA 0.163 4.242 4.170 -0.153 0.000 0.292 330 I C -1.337 174.801 176.117 0.035 0.000 1.343 330 I CA -0.689 60.647 61.300 0.060 0.000 1.038 330 I CB 2.132 40.171 38.000 0.065 0.000 1.311 330 I HN -0.004 nan 8.210 nan 0.000 0.426 331 C N 7.741 127.056 119.300 0.026 0.000 2.303 331 C HA 0.586 4.954 4.460 -0.153 0.000 0.326 331 C C 0.580 175.587 174.990 0.029 0.000 1.285 331 C CA -0.471 58.559 59.018 0.021 0.000 1.675 331 C CB 0.559 28.303 27.740 0.006 0.000 2.289 331 C HN 0.832 nan 8.230 nan 0.000 0.512 332 M N 5.031 124.653 119.600 0.036 0.000 2.771 332 M HA 0.214 4.602 4.480 -0.153 0.000 0.341 332 M C 1.705 178.039 176.300 0.056 0.000 1.226 332 M CA -0.039 55.288 55.300 0.044 0.000 0.955 332 M CB 0.271 32.897 32.600 0.044 0.000 1.318 332 M HN 0.983 nan 8.290 nan 0.000 0.514 333 G N 0.998 109.831 108.800 0.054 0.000 2.479 333 G HA2 -0.194 3.674 3.960 -0.153 0.000 0.220 333 G HA3 -0.194 3.674 3.960 -0.153 0.000 0.220 333 G C 1.409 176.375 174.900 0.109 0.000 1.115 333 G CA 1.393 46.537 45.100 0.073 0.000 0.757 333 G HN 0.584 nan 8.290 nan 0.000 0.560 334 S N -0.429 115.330 115.700 0.098 0.000 2.557 334 S HA 0.364 4.743 4.470 -0.153 0.000 0.223 334 S C 0.592 175.266 174.600 0.125 0.000 0.969 334 S CA -0.619 57.656 58.200 0.126 0.000 0.927 334 S CB 0.159 63.417 63.200 0.096 0.000 0.806 334 S HN -0.002 nan 8.310 nan 0.000 0.489 335 I N 2.505 123.137 120.570 0.104 0.000 2.416 335 I HA 0.247 4.325 4.170 -0.153 0.000 0.288 335 I C 1.459 177.645 176.117 0.115 0.000 1.051 335 I CA -0.205 61.150 61.300 0.090 0.000 1.375 335 I CB 0.605 38.642 38.000 0.062 0.000 1.407 335 I HN 0.287 nan 8.210 nan 0.000 0.516 336 M N 6.819 126.489 119.600 0.117 0.000 2.108 336 M HA -0.071 4.317 4.480 -0.153 0.000 0.261 336 M C 0.351 176.671 176.300 0.033 0.000 1.066 336 M CA 2.120 57.501 55.300 0.135 0.000 1.107 336 M CB 0.065 32.724 32.600 0.098 0.000 1.356 336 M HN 0.478 nan 8.290 nan 0.000 0.406 337 L N 0.148 121.366 121.223 -0.009 0.000 2.481 337 L HA 0.416 4.664 4.340 -0.153 0.000 0.255 337 L C -2.149 174.731 176.870 0.016 0.000 1.192 337 L CA -1.740 53.078 54.840 -0.037 0.000 0.924 337 L CB 0.304 42.279 42.059 -0.139 0.000 1.179 337 L HN 0.044 nan 8.230 nan 0.000 0.491 351 K N 0.993 121.425 120.400 0.054 0.000 2.103 351 K HA -0.126 4.103 4.320 -0.153 0.000 0.207 351 K C 1.249 177.900 176.600 0.085 0.000 1.048 351 K CA 1.494 57.824 56.287 0.071 0.000 0.930 351 K CB 0.058 32.588 32.500 0.050 0.000 0.716 351 K HN 0.542 nan 8.250 nan 0.000 0.444 352 D N 1.043 121.482 120.400 0.064 0.000 2.178 352 D HA -0.151 4.397 4.640 -0.153 0.000 0.202 352 D C 1.928 178.277 176.300 0.082 0.000 0.974 352 D CA 1.235 55.276 54.000 0.069 0.000 0.841 352 D CB 0.025 40.852 40.800 0.044 0.000 0.953 352 D HN 0.389 nan 8.370 nan 0.000 0.478 353 Q N -0.066 119.774 119.800 0.067 0.000 2.137 353 Q HA -0.039 4.209 4.340 -0.153 0.000 0.198 353 Q C 2.180 178.223 176.000 0.070 0.000 0.960 353 Q CA 0.255 56.093 55.803 0.058 0.000 0.847 353 Q CB 0.041 28.804 28.738 0.041 0.000 0.915 353 Q HN 0.124 nan 8.270 nan 0.000 0.448 354 L N 0.291 121.569 121.223 0.093 0.000 1.976 354 L HA -0.140 4.108 4.340 -0.153 0.000 0.209 354 L C 2.067 179.002 176.870 0.109 0.000 1.071 354 L CA 1.678 56.587 54.840 0.115 0.000 0.746 354 L CB -0.767 41.382 42.059 0.150 0.000 0.890 354 L HN 0.128 nan 8.230 nan 0.000 0.432 355 F N 1.794 121.750 119.950 0.010 0.000 2.091 355 F HA -0.143 4.292 4.527 -0.153 0.000 0.299 355 F C -0.517 175.280 175.800 -0.004 0.000 1.103 355 F CA 2.100 60.084 58.000 -0.028 0.000 1.228 355 F CB -1.731 37.245 39.000 -0.039 0.000 0.984 355 F HN 0.209 nan 8.300 nan 0.000 0.477 356 P HA -0.216 nan 4.420 nan 0.000 0.216 356 P C 2.093 179.312 177.300 -0.135 0.000 1.150 356 P CA 1.870 64.911 63.100 -0.098 0.000 0.843 356 P CB -0.272 31.442 31.700 0.024 0.000 0.787 357 L N -0.516 120.666 121.223 -0.069 0.000 2.027 357 L HA -0.107 4.141 4.340 -0.153 0.000 0.206 357 L C 2.901 179.761 176.870 -0.017 0.000 1.074 357 L CA 1.580 56.410 54.840 -0.016 0.000 0.745 357 L CB -1.350 40.724 42.059 0.024 0.000 0.898 357 L HN -0.063 nan 8.230 nan 0.000 0.433 358 A N 0.181 122.939 122.820 -0.104 0.000 1.908 358 A HA -0.275 3.953 4.320 -0.153 0.000 0.218 358 A C 2.403 179.860 177.584 -0.211 0.000 1.181 358 A CA 2.121 54.078 52.037 -0.133 0.000 0.627 358 A CB -0.487 18.238 19.000 -0.460 0.000 0.818 358 A HN 0.337 nan 8.150 nan 0.000 0.445 359 K N -0.245 119.849 120.400 -0.510 0.000 2.026 359 K HA -0.220 4.009 4.320 -0.153 0.000 0.208 359 K C 2.136 178.679 176.600 -0.094 0.000 1.048 359 K CA 1.691 57.733 56.287 -0.407 0.000 0.929 359 K CB -0.217 31.954 32.500 -0.549 0.000 0.713 359 K HN 0.650 nan 8.250 nan 0.000 0.439 360 E N -0.223 119.952 120.200 -0.041 0.000 2.070 360 E HA -0.250 4.008 4.350 -0.153 0.000 0.197 360 E C 1.913 178.587 176.600 0.122 0.000 1.004 360 E CA 1.455 57.884 56.400 0.049 0.000 0.805 360 E CB -0.280 29.451 29.700 0.051 0.000 0.744 360 E HN 0.353 nan 8.360 nan 0.000 0.451 361 F N 1.430 121.389 119.950 0.015 0.000 2.051 361 F HA -0.150 4.286 4.527 -0.152 0.000 0.296 361 F C 2.017 177.874 175.800 0.095 0.000 1.122 361 F CA 1.569 59.609 58.000 0.067 0.000 1.201 361 F CB -0.541 38.509 39.000 0.083 0.000 0.978 361 F HN 0.012 nan 8.300 nan 0.000 0.472 362 L N 0.093 121.252 121.223 -0.106 0.000 2.079 362 L HA -0.259 3.989 4.340 -0.153 0.000 0.210 362 L C 2.204 179.049 176.870 -0.043 0.000 1.081 362 L CA 1.544 56.326 54.840 -0.096 0.000 0.752 362 L CB -0.950 41.156 42.059 0.078 0.000 0.896 362 L HN 0.133 nan 8.230 nan 0.000 0.433 363 D N -0.129 120.295 120.400 0.039 0.000 2.097 363 D HA -0.230 4.319 4.640 -0.153 0.000 0.195 363 D C 2.274 178.619 176.300 0.076 0.000 0.989 363 D CA 1.622 55.717 54.000 0.157 0.000 0.827 363 D CB -0.259 40.734 40.800 0.322 0.000 0.966 363 D HN 0.552 nan 8.370 nan 0.000 0.456 364 Q N -0.577 119.204 119.800 -0.030 0.000 2.167 364 Q HA -0.203 4.045 4.340 -0.153 0.000 0.202 364 Q C 2.174 178.006 176.000 -0.280 0.000 0.970 364 Q CA 0.926 56.673 55.803 -0.094 0.000 0.855 364 Q CB -0.609 28.121 28.738 -0.013 0.000 0.911 364 Q HN 0.360 nan 8.270 nan 0.000 0.438 365 Y N 0.863 120.769 120.300 -0.658 0.000 2.114 365 Y HA -0.238 4.221 4.550 -0.152 0.000 0.284 365 Y C 1.567 177.037 175.900 -0.716 0.000 1.143 365 Y CA 1.452 58.898 58.100 -1.089 0.000 1.135 365 Y CB -0.641 37.071 38.460 -1.247 0.000 0.980 365 Y HN 0.075 nan 8.280 nan 0.000 0.499 366 Y N -0.458 119.390 120.300 -0.754 0.000 2.333 366 Y HA -0.182 4.276 4.550 -0.153 0.000 0.290 366 Y C 3.077 178.731 175.900 -0.411 0.000 1.144 366 Y CA 1.706 59.379 58.100 -0.711 0.000 1.228 366 Y CB -0.767 37.212 38.460 -0.802 0.000 0.985 366 Y HN 0.247 nan 8.280 nan 0.000 0.542 367 S N -0.558 115.070 115.700 -0.120 0.000 2.368 367 S HA -0.188 4.191 4.470 -0.153 0.000 0.224 367 S C 2.349 176.850 174.600 -0.165 0.000 1.029 367 S CA 1.453 59.616 58.200 -0.062 0.000 0.988 367 S CB -0.605 62.507 63.200 -0.147 0.000 0.838 367 S HN 0.590 nan 8.310 nan 0.000 0.462 368 S N 2.081 117.623 115.700 -0.262 0.000 2.399 368 S HA -0.037 4.342 4.470 -0.153 0.000 0.231 368 S C 1.647 176.113 174.600 -0.224 0.000 1.022 368 S CA 1.059 59.149 58.200 -0.183 0.000 0.983 368 S CB -0.981 62.148 63.200 -0.118 0.000 0.803 368 S HN 0.810 nan 8.310 nan 0.000 0.480 369 I N -2.085 118.237 120.570 -0.414 0.000 3.855 369 I HA 0.413 4.492 4.170 -0.153 0.000 0.327 369 I C 0.014 176.006 176.117 -0.208 0.000 1.359 369 I CA -0.562 60.525 61.300 -0.355 0.000 1.142 369 I CB -0.668 36.975 38.000 -0.596 0.000 1.041 369 I HN 0.021 nan 8.210 nan 0.000 0.403 370 K N 1.291 121.610 120.400 -0.136 0.000 3.069 370 K HA -0.151 4.077 4.320 -0.153 0.000 0.267 370 K C 0.202 176.795 176.600 -0.012 0.000 1.082 370 K CA 0.447 56.703 56.287 -0.051 0.000 0.782 370 K CB -1.047 31.428 32.500 -0.041 0.000 1.230 370 K HN 0.419 nan 8.250 nan 0.000 0.488 371 R N 0.197 120.694 120.500 -0.004 0.000 2.659 371 R HA 0.163 4.411 4.340 -0.153 0.000 0.418 371 R C -0.401 175.985 176.300 0.143 0.000 1.076 371 R CA -0.422 55.724 56.100 0.076 0.000 1.093 371 R CB -0.038 30.325 30.300 0.105 0.000 1.400 371 R HN 0.129 nan 8.270 nan 0.000 0.583 372 F N 1.474 121.426 119.950 0.003 0.000 2.578 372 F HA 0.244 4.679 4.527 -0.153 0.000 0.381 372 F C 1.391 177.286 175.800 0.158 0.000 1.069 372 F CA 1.262 59.295 58.000 0.054 0.000 1.231 372 F CB 0.702 39.702 39.000 -0.001 0.000 1.086 372 F HN 0.571 nan 8.300 nan 0.000 0.564 373 G N 3.756 112.365 108.800 -0.318 0.000 2.221 373 G HA2 -0.230 3.638 3.960 -0.153 0.000 0.265 373 G HA3 -0.230 3.638 3.960 -0.153 0.000 0.265 373 G C 0.066 174.870 174.900 -0.161 0.000 1.041 373 G CA 0.369 45.252 45.100 -0.362 0.000 0.807 373 G HN 1.133 nan 8.290 nan 0.000 0.502 374 S N -1.685 113.964 115.700 -0.085 0.000 2.758 374 S HA 0.685 5.064 4.470 -0.153 0.000 0.292 374 S C 1.337 175.876 174.600 -0.102 0.000 1.131 374 S CA 0.168 58.337 58.200 -0.051 0.000 0.997 374 S CB 2.005 65.218 63.200 0.022 0.000 1.111 374 S HN 0.335 nan 8.310 nan 0.000 0.552 375 K N 0.124 120.484 120.400 -0.067 0.000 2.025 375 K HA -0.038 4.190 4.320 -0.153 0.000 0.207 375 K C 2.287 178.839 176.600 -0.080 0.000 1.049 375 K CA 1.216 57.455 56.287 -0.079 0.000 0.933 375 K CB -0.941 31.532 32.500 -0.045 0.000 0.714 375 K HN 0.729 nan 8.250 nan 0.000 0.438 376 A N 0.864 123.672 122.820 -0.020 0.000 1.917 376 A HA -0.276 3.952 4.320 -0.153 0.000 0.219 376 A C 2.047 179.537 177.584 -0.157 0.000 1.182 376 A CA 2.026 54.083 52.037 0.034 0.000 0.633 376 A CB -1.099 18.015 19.000 0.190 0.000 0.819 376 A HN 0.660 nan 8.150 nan 0.000 0.448 377 H N -1.296 117.437 119.070 -0.562 0.000 2.270 377 H HA -0.148 4.316 4.556 -0.153 0.000 0.299 377 H C 2.152 177.086 175.328 -0.657 0.000 1.077 377 H CA 1.618 56.931 56.048 -1.225 0.000 1.294 377 H CB -0.103 29.127 29.762 -0.887 0.000 1.371 377 H HN 0.349 nan 8.280 nan 0.000 0.491 378 M N 0.983 120.321 119.600 -0.437 0.000 2.080 378 M HA -0.167 4.221 4.480 -0.153 0.000 0.260 378 M C 1.779 177.955 176.300 -0.206 0.000 1.068 378 M CA 1.202 56.280 55.300 -0.369 0.000 1.109 378 M CB -0.877 31.550 32.600 -0.287 0.000 1.342 378 M HN 0.365 nan 8.290 nan 0.000 0.405 379 D N 0.039 120.351 120.400 -0.147 0.000 2.103 379 D HA -0.192 4.356 4.640 -0.153 0.000 0.190 379 D C 2.047 178.321 176.300 -0.044 0.000 0.997 379 D CA 1.513 55.469 54.000 -0.073 0.000 0.833 379 D CB -0.454 40.325 40.800 -0.035 0.000 0.961 379 D HN 0.160 nan 8.370 nan 0.000 0.447 380 R N 0.746 121.224 120.500 -0.037 0.000 2.096 380 R HA -0.132 4.116 4.340 -0.153 0.000 0.240 380 R C 2.201 178.516 176.300 0.026 0.000 1.139 380 R CA 0.919 57.040 56.100 0.036 0.000 0.952 380 R CB -1.123 29.251 30.300 0.124 0.000 0.854 380 R HN 0.190 nan 8.270 nan 0.000 0.436 381 L N 0.782 121.988 121.223 -0.028 0.000 2.043 381 L HA -0.153 4.095 4.340 -0.153 0.000 0.212 381 L C 2.126 179.058 176.870 0.104 0.000 1.075 381 L CA 2.405 57.265 54.840 0.033 0.000 0.752 381 L CB -0.808 41.216 42.059 -0.059 0.000 0.891 381 L HN 0.360 nan 8.230 nan 0.000 0.432 382 E N -0.425 119.781 120.200 0.009 0.000 2.107 382 E HA -0.237 4.021 4.350 -0.153 0.000 0.191 382 E C 2.134 178.726 176.600 -0.012 0.000 0.982 382 E CA 1.391 57.777 56.400 -0.023 0.000 0.809 382 E CB -0.209 29.456 29.700 -0.059 0.000 0.756 382 E HN 0.642 nan 8.360 nan 0.000 0.459 383 E N -0.355 119.851 120.200 0.011 0.000 2.077 383 E HA -0.152 4.107 4.350 -0.153 0.000 0.193 383 E C 1.892 178.516 176.600 0.040 0.000 0.989 383 E CA 1.545 57.960 56.400 0.025 0.000 0.800 383 E CB 0.063 29.789 29.700 0.044 0.000 0.746 383 E HN 0.207 nan 8.360 nan 0.000 0.452 384 V N 2.196 122.141 119.914 0.050 0.000 2.358 384 V HA -0.249 3.779 4.120 -0.153 0.000 0.246 384 V C 2.528 178.648 176.094 0.044 0.000 1.047 384 V CA 1.825 64.129 62.300 0.008 0.000 1.035 384 V CB -0.888 30.852 31.823 -0.138 0.000 0.658 384 V HN 0.419 nan 8.190 nan 0.000 0.452 385 N N 0.661 119.426 118.700 0.108 0.000 2.036 385 N HA -0.231 4.418 4.740 -0.153 0.000 0.195 385 N C 1.906 177.333 175.510 -0.139 0.000 1.037 385 N CA 1.671 54.642 53.050 -0.131 0.000 0.855 385 N CB -0.137 38.088 38.487 -0.436 0.000 1.033 385 N HN 0.276 nan 8.380 nan 0.000 0.423 386 K N 1.249 121.597 120.400 -0.087 0.000 2.057 386 K HA -0.125 4.103 4.320 -0.153 0.000 0.207 386 K C 1.949 178.541 176.600 -0.013 0.000 1.049 386 K CA 0.783 57.034 56.287 -0.060 0.000 0.931 386 K CB -0.519 31.957 32.500 -0.041 0.000 0.714 386 K HN 0.466 nan 8.250 nan 0.000 0.440 387 E N 0.568 120.782 120.200 0.023 0.000 2.085 387 E HA -0.154 4.105 4.350 -0.153 0.000 0.194 387 E C 2.067 178.714 176.600 0.078 0.000 0.994 387 E CA 0.975 57.414 56.400 0.064 0.000 0.801 387 E CB -0.015 29.753 29.700 0.113 0.000 0.743 387 E HN 0.220 nan 8.360 nan 0.000 0.453 388 I N 0.673 121.291 120.570 0.080 0.000 2.142 388 I HA -0.240 3.838 4.170 -0.153 0.000 0.240 388 I C 2.576 178.723 176.117 0.050 0.000 1.078 388 I CA 1.304 62.664 61.300 0.100 0.000 1.343 388 I CB -0.340 37.735 38.000 0.124 0.000 1.046 388 I HN 0.140 nan 8.210 nan 0.000 0.405 389 E N 0.686 120.886 120.200 0.000 0.000 2.160 389 E HA -0.238 4.020 4.350 -0.153 0.000 0.195 389 E C 2.170 178.769 176.600 -0.001 0.000 0.991 389 E CA 1.824 58.213 56.400 -0.020 0.000 0.810 389 E CB -0.119 29.543 29.700 -0.064 0.000 0.742 389 E HN 0.308 nan 8.360 nan 0.000 0.466 390 S N -1.876 113.830 115.700 0.009 0.000 2.441 390 S HA -0.013 4.365 4.470 -0.153 0.000 0.224 390 S C 1.779 176.397 174.600 0.029 0.000 1.043 390 S CA 1.211 59.420 58.200 0.015 0.000 0.948 390 S CB -0.220 62.988 63.200 0.013 0.000 0.810 390 S HN 0.505 nan 8.310 nan 0.000 0.504 391 T N -1.185 113.397 114.554 0.045 0.000 3.023 391 T HA 0.223 4.481 4.350 -0.153 0.000 0.253 391 T C 0.904 175.639 174.700 0.059 0.000 1.038 391 T CA 1.087 63.218 62.100 0.053 0.000 0.962 391 T CB -0.108 68.799 68.868 0.065 0.000 1.018 391 T HN 1.052 nan 8.240 nan 0.000 0.521 392 S N -1.034 114.705 115.700 0.064 0.000 3.382 392 S HA -0.181 4.197 4.470 -0.153 0.000 0.293 392 S C 0.264 174.921 174.600 0.095 0.000 1.262 392 S CA 1.317 59.558 58.200 0.069 0.000 0.969 392 S CB -2.768 60.462 63.200 0.050 0.000 1.136 392 S HN 1.319 nan 8.310 nan 0.000 0.635 393 T N -0.673 113.962 114.554 0.135 0.000 2.674 393 T HA 0.570 4.829 4.350 -0.153 0.000 0.298 393 T C -1.734 173.148 174.700 0.303 0.000 1.775 393 T CA 0.053 62.266 62.100 0.188 0.000 0.960 393 T CB 0.603 69.509 68.868 0.063 0.000 1.976 393 T HN 1.700 nan 8.240 nan 0.000 0.459 394 Y N -0.663 119.654 120.300 0.030 0.000 2.750 394 Y HA 0.816 5.275 4.550 -0.151 0.000 0.335 394 Y C -1.770 174.154 175.900 0.040 0.000 1.252 394 Y CA -1.252 56.876 58.100 0.046 0.000 1.064 394 Y CB 0.882 39.388 38.460 0.076 0.000 1.321 394 Y HN 0.471 nan 8.280 nan 0.000 0.451 395 Q N 2.085 121.928 119.800 0.071 0.000 2.353 395 Q HA 0.509 4.757 4.340 -0.153 0.000 0.268 395 Q C -1.136 174.911 176.000 0.077 0.000 1.045 395 Q CA -0.812 54.979 55.803 -0.021 0.000 0.811 395 Q CB 3.034 31.795 28.738 0.039 0.000 1.305 395 Q HN 0.769 nan 8.270 nan 0.000 0.447 396 L N 1.981 123.212 121.223 0.013 0.000 2.371 396 L HA 0.303 4.551 4.340 -0.153 0.000 0.272 396 L C 0.675 177.584 176.870 0.066 0.000 1.124 396 L CA -0.714 54.183 54.840 0.095 0.000 0.816 396 L CB 0.379 42.469 42.059 0.052 0.000 1.129 396 L HN 0.185 nan 8.230 nan 0.000 0.448 397 K N 1.610 122.052 120.400 0.069 0.000 2.258 397 K HA 0.031 4.259 4.320 -0.153 0.000 0.264 397 K C 0.534 177.126 176.600 -0.013 0.000 1.007 397 K CA -0.284 56.021 56.287 0.029 0.000 0.941 397 K CB 0.661 33.175 32.500 0.025 0.000 0.966 397 K HN 0.462 nan 8.250 nan 0.000 0.480 398 D N 0.933 121.324 120.400 -0.015 0.000 2.149 398 D HA -0.184 4.364 4.640 -0.153 0.000 0.194 398 D C 1.671 177.947 176.300 -0.041 0.000 1.001 398 D CA 2.235 56.214 54.000 -0.034 0.000 0.849 398 D CB -0.322 40.463 40.800 -0.025 0.000 0.939 398 D HN 0.745 nan 8.370 nan 0.000 0.449 399 T N -0.673 113.857 114.554 -0.040 0.000 2.720 399 T HA -0.184 4.074 4.350 -0.153 0.000 0.268 399 T C 1.799 176.421 174.700 -0.130 0.000 1.037 399 T CA 1.363 63.439 62.100 -0.040 0.000 1.144 399 T CB -0.456 68.413 68.868 0.002 0.000 0.864 399 T HN 0.277 nan 8.240 nan 0.000 0.444 400 E N 0.975 121.017 120.200 -0.263 0.000 2.106 400 E HA 0.011 4.269 4.350 -0.153 0.000 0.192 400 E C 2.143 178.805 176.600 0.103 0.000 0.984 400 E CA 0.886 57.150 56.400 -0.225 0.000 0.806 400 E CB -0.325 29.327 29.700 -0.080 0.000 0.750 400 E HN 0.328 nan 8.360 nan 0.000 0.458 401 L N 1.209 122.429 121.223 -0.006 0.000 2.017 401 L HA -0.163 4.085 4.340 -0.153 0.000 0.208 401 L C 2.072 178.904 176.870 -0.062 0.000 1.073 401 L CA 1.596 56.383 54.840 -0.088 0.000 0.745 401 L CB -0.204 41.765 42.059 -0.150 0.000 0.894 401 L HN 0.106 nan 8.230 nan 0.000 0.432 402 I N -1.716 118.845 120.570 -0.014 0.000 2.202 402 I HA -0.325 3.754 4.170 -0.153 0.000 0.242 402 I C 2.401 178.596 176.117 0.130 0.000 1.091 402 I CA 1.629 62.938 61.300 0.015 0.000 1.368 402 I CB -0.473 37.535 38.000 0.014 0.000 1.058 402 I HN 0.367 nan 8.210 nan 0.000 0.410 403 Y N 1.721 122.080 120.300 0.098 0.000 2.181 403 Y HA -0.193 4.265 4.550 -0.153 0.000 0.288 403 Y C 2.366 178.458 175.900 0.321 0.000 1.146 403 Y CA 1.694 59.944 58.100 0.250 0.000 1.164 403 Y CB -0.719 37.858 38.460 0.195 0.000 0.982 403 Y HN 0.076 nan 8.280 nan 0.000 0.515 404 G N -0.148 108.822 108.800 0.282 0.000 2.421 404 G HA2 -0.249 3.619 3.960 -0.153 0.000 0.216 404 G HA3 -0.249 3.619 3.960 -0.153 0.000 0.216 404 G C 1.809 176.666 174.900 -0.072 0.000 1.171 404 G CA 0.974 46.127 45.100 0.090 0.000 0.775 404 G HN 0.610 nan 8.290 nan 0.000 0.543 405 A N 0.872 123.642 122.820 -0.084 0.000 1.877 405 A HA 0.001 4.229 4.320 -0.153 0.000 0.216 405 A C 2.302 179.917 177.584 0.052 0.000 1.186 405 A CA 1.947 53.926 52.037 -0.096 0.000 0.620 405 A CB -0.367 18.581 19.000 -0.087 0.000 0.822 405 A HN 0.366 nan 8.150 nan 0.000 0.443 406 K N -1.114 119.356 120.400 0.115 0.000 2.097 406 K HA -0.147 4.081 4.320 -0.153 0.000 0.206 406 K C 1.914 178.596 176.600 0.137 0.000 1.049 406 K CA 1.450 57.880 56.287 0.239 0.000 0.933 406 K CB -0.316 32.333 32.500 0.249 0.000 0.717 406 K HN 0.643 nan 8.250 nan 0.000 0.442 407 H N -0.364 118.649 119.070 -0.095 0.000 2.470 407 H HA 0.063 4.527 4.556 -0.153 0.000 0.289 407 H C 2.057 177.277 175.328 -0.179 0.000 1.033 407 H CA 0.919 56.808 56.048 -0.266 0.000 1.331 407 H CB 0.257 29.749 29.762 -0.449 0.000 1.414 407 H HN 0.231 nan 8.280 nan 0.000 0.545 408 A N 1.224 123.990 122.820 -0.090 0.000 1.902 408 A HA -0.193 4.035 4.320 -0.153 0.000 0.217 408 A C 2.195 179.840 177.584 0.102 0.000 1.181 408 A CA 1.269 53.166 52.037 -0.234 0.000 0.623 408 A CB -0.848 17.648 19.000 -0.840 0.000 0.818 408 A HN 0.511 nan 8.150 nan 0.000 0.443 409 W N 0.933 122.274 121.300 0.069 0.000 2.379 409 W HA -0.110 4.461 4.660 -0.149 0.000 0.307 409 W C 2.315 178.796 176.519 -0.064 0.000 1.200 409 W CA 1.476 58.867 57.345 0.078 0.000 1.297 409 W CB -0.741 28.739 29.460 0.033 0.000 1.140 409 W HN 0.360 nan 8.180 nan 0.000 0.507 410 R N 0.307 120.740 120.500 -0.112 0.000 2.139 410 R HA -0.193 4.055 4.340 -0.153 0.000 0.243 410 R C 1.444 177.576 176.300 -0.280 0.000 1.145 410 R CA 1.852 57.647 56.100 -0.508 0.000 0.976 410 R CB -0.489 29.129 30.300 -1.137 0.000 0.866 410 R HN 0.105 nan 8.270 nan 0.000 0.449 411 N N 0.051 118.662 118.700 -0.148 0.000 2.336 411 N HA 0.036 4.684 4.740 -0.153 0.000 0.189 411 N C -0.486 174.995 175.510 -0.048 0.000 1.113 411 N CA 0.522 53.513 53.050 -0.100 0.000 0.858 411 N CB 0.719 39.160 38.487 -0.078 0.000 0.970 411 N HN 0.140 nan 8.380 nan 0.000 0.471 412 A N 1.143 123.981 122.820 0.031 0.000 2.545 412 A HA 0.168 4.397 4.320 -0.153 0.000 0.297 412 A C 1.420 178.995 177.584 -0.015 0.000 1.340 412 A CA -0.243 51.809 52.037 0.026 0.000 1.016 412 A CB -0.251 18.806 19.000 0.094 0.000 1.122 412 A HN 0.273 nan 8.150 nan 0.000 0.537 413 S N 2.601 118.256 115.700 -0.076 0.000 2.469 413 S HA -0.165 4.213 4.470 -0.153 0.000 0.238 413 S C 1.426 175.986 174.600 -0.068 0.000 0.998 413 S CA 1.146 59.302 58.200 -0.072 0.000 0.957 413 S CB -0.206 62.918 63.200 -0.127 0.000 0.764 413 S HN 0.757 nan 8.310 nan 0.000 0.514 414 R N -0.353 120.073 120.500 -0.124 0.000 2.317 414 R HA 0.271 4.519 4.340 -0.153 0.000 0.208 414 R C 0.065 176.382 176.300 0.029 0.000 0.914 414 R CA -0.019 56.022 56.100 -0.099 0.000 1.060 414 R CB -0.050 29.962 30.300 -0.480 0.000 1.015 414 R HN 0.436 nan 8.270 nan 0.000 0.498 415 C N 0.418 119.717 119.300 -0.002 0.000 2.273 415 C HA 0.241 4.610 4.460 -0.153 0.000 0.328 415 C C 1.901 176.854 174.990 -0.062 0.000 1.275 415 C CA -0.714 58.327 59.018 0.038 0.000 1.704 415 C CB 0.696 28.518 27.740 0.137 0.000 2.326 415 C HN 0.278 nan 8.230 nan 0.000 0.517 416 V N 5.782 125.614 119.914 -0.136 0.000 3.041 416 V HA 0.186 4.214 4.120 -0.153 0.000 0.260 416 V C 1.771 177.905 176.094 0.066 0.000 1.105 416 V CA 2.210 64.331 62.300 -0.298 0.000 1.125 416 V CB -0.157 31.526 31.823 -0.232 0.000 0.730 416 V HN 1.069 nan 8.190 nan 0.000 0.479 417 G N -0.597 108.268 108.800 0.108 0.000 3.591 417 G HA2 0.092 3.960 3.960 -0.153 0.000 0.282 417 G HA3 0.092 3.960 3.960 -0.153 0.000 0.282 417 G C 1.108 176.057 174.900 0.083 0.000 1.238 417 G CA -0.390 44.790 45.100 0.134 0.000 0.993 417 G HN 0.431 nan 8.290 nan 0.000 0.542 418 R N -0.192 120.285 120.500 -0.037 0.000 2.316 418 R HA 0.172 4.420 4.340 -0.153 0.000 0.202 418 R C 1.975 177.782 176.300 -0.821 0.000 1.029 418 R CA 0.005 55.800 56.100 -0.508 0.000 1.018 418 R CB -0.069 29.993 30.300 -0.396 0.000 0.888 418 R HN 0.460 nan 8.270 nan 0.000 0.471 419 I N 0.919 121.136 120.570 -0.589 0.000 2.567 419 I HA -0.243 3.835 4.170 -0.153 0.000 0.257 419 I C 1.166 177.150 176.117 -0.223 0.000 1.184 419 I CA 1.283 62.388 61.300 -0.325 0.000 1.451 419 I CB 0.186 38.177 38.000 -0.015 0.000 1.089 419 I HN 0.207 nan 8.210 nan 0.000 0.441 420 Q N 0.567 120.179 119.800 -0.312 0.000 2.403 420 Q HA -0.098 4.150 4.340 -0.153 0.000 0.203 420 Q C 1.596 177.102 176.000 -0.822 0.000 0.932 420 Q CA 0.327 55.936 55.803 -0.324 0.000 0.945 420 Q CB -0.192 28.526 28.738 -0.034 0.000 1.045 420 Q HN 0.779 nan 8.270 nan 0.000 0.511 421 W N 1.222 121.761 121.300 -1.268 0.000 2.305 421 W HA -0.244 4.324 4.660 -0.154 0.000 0.308 421 W C 1.326 177.448 176.519 -0.662 0.000 1.226 421 W CA 1.679 58.108 57.345 -1.527 0.000 1.253 421 W CB -1.223 27.563 29.460 -1.123 0.000 1.146 421 W HN 0.188 nan 8.180 nan 0.000 0.507 422 S N 0.838 115.551 115.700 -1.646 0.000 2.522 422 S HA 0.007 4.385 4.470 -0.153 0.000 0.227 422 S C 0.720 174.981 174.600 -0.566 0.000 0.986 422 S CA 0.335 57.696 58.200 -1.400 0.000 0.929 422 S CB -0.453 61.806 63.200 -1.569 0.000 0.769 422 S HN 0.287 nan 8.310 nan 0.000 0.529 423 K N 1.456 121.639 120.400 -0.362 0.000 2.319 423 K HA 0.482 4.711 4.320 -0.153 0.000 0.237 423 K C -1.266 175.387 176.600 0.089 0.000 1.113 423 K CA -0.325 55.899 56.287 -0.105 0.000 1.072 423 K CB 0.771 33.245 32.500 -0.044 0.000 1.734 423 K HN 0.229 nan 8.250 nan 0.000 0.429 424 L N 1.531 122.797 121.223 0.071 0.000 2.409 424 L HA 0.325 4.573 4.340 -0.153 0.000 0.272 424 L C -1.153 175.695 176.870 -0.036 0.000 0.980 424 L CA -0.603 54.315 54.840 0.130 0.000 0.826 424 L CB 1.837 44.053 42.059 0.262 0.000 1.268 424 L HN 0.258 nan 8.230 nan 0.000 0.407 425 Q N 3.312 123.046 119.800 -0.111 0.000 2.294 425 Q HA 0.538 4.786 4.340 -0.153 0.000 0.257 425 Q C -1.551 174.123 176.000 -0.542 0.000 0.955 425 Q CA -0.128 55.457 55.803 -0.365 0.000 0.936 425 Q CB 1.257 29.722 28.738 -0.455 0.000 1.188 425 Q HN 0.543 nan 8.270 nan 0.000 0.420 426 V N 5.754 125.346 119.914 -0.538 0.000 2.398 426 V HA 0.440 4.468 4.120 -0.153 0.000 0.286 426 V C -0.733 175.004 176.094 -0.596 0.000 1.026 426 V CA -0.582 61.447 62.300 -0.450 0.000 0.868 426 V CB 0.727 32.401 31.823 -0.249 0.000 0.982 426 V HN 0.644 nan 8.190 nan 0.000 0.443 427 F N 2.565 122.376 119.950 -0.232 0.000 2.332 427 F HA 0.352 4.792 4.527 -0.145 0.000 0.368 427 F C 0.490 176.116 175.800 -0.289 0.000 1.110 427 F CA -1.115 56.748 58.000 -0.229 0.000 1.087 427 F CB 1.059 39.934 39.000 -0.207 0.000 1.235 427 F HN 0.447 nan 8.300 nan 0.000 0.470 428 D N 3.460 123.814 120.400 -0.077 0.000 2.383 428 D HA 0.253 4.801 4.640 -0.153 0.000 0.245 428 D C 0.367 176.497 176.300 -0.284 0.000 1.263 428 D CA 0.225 54.114 54.000 -0.185 0.000 0.936 428 D CB 0.890 41.623 40.800 -0.112 0.000 1.053 428 D HN 0.596 nan 8.370 nan 0.000 0.507 429 A N 4.634 127.102 122.820 -0.587 0.000 2.577 429 A HA 0.144 4.373 4.320 -0.153 0.000 0.280 429 A C 1.712 178.983 177.584 -0.521 0.000 1.331 429 A CA -0.389 51.045 52.037 -1.005 0.000 0.935 429 A CB -0.035 17.850 19.000 -1.860 0.000 1.082 429 A HN 0.523 nan 8.150 nan 0.000 0.525 430 R N 0.573 120.900 120.500 -0.289 0.000 2.237 430 R HA -0.091 4.158 4.340 -0.153 0.000 0.219 430 R C 0.836 177.081 176.300 -0.092 0.000 1.080 430 R CA 1.237 57.239 56.100 -0.164 0.000 0.995 430 R CB 0.036 30.286 30.300 -0.083 0.000 0.875 430 R HN 0.694 nan 8.270 nan 0.000 0.462 431 D N -0.405 119.974 120.400 -0.035 0.000 2.340 431 D HA -0.064 4.485 4.640 -0.153 0.000 0.220 431 D C 0.450 176.823 176.300 0.120 0.000 1.039 431 D CA -0.184 53.848 54.000 0.053 0.000 0.866 431 D CB -0.523 40.331 40.800 0.091 0.000 0.913 431 D HN -0.002 nan 8.370 nan 0.000 0.523 432 C N 1.211 120.580 119.300 0.114 0.000 2.689 432 C HA 0.398 4.767 4.460 -0.153 0.000 0.409 432 C C 1.849 177.006 174.990 0.278 0.000 1.293 432 C CA 0.933 60.106 59.018 0.260 0.000 2.136 432 C CB 0.176 28.114 27.740 0.330 0.000 2.719 432 C HN 0.577 nan 8.230 nan 0.000 0.644 433 T N -0.296 114.465 114.554 0.345 0.000 3.046 433 T HA 0.261 4.519 4.350 -0.153 0.000 0.270 433 T C 0.218 175.085 174.700 0.277 0.000 0.920 433 T CA 0.616 62.927 62.100 0.352 0.000 0.874 433 T CB -0.201 68.792 68.868 0.209 0.000 1.214 433 T HN 0.959 nan 8.240 nan 0.000 0.536 434 T N -1.754 112.955 114.554 0.258 0.000 2.865 434 T HA 0.797 5.055 4.350 -0.153 0.000 0.294 434 T C 1.413 176.210 174.700 0.161 0.000 1.119 434 T CA -0.110 62.093 62.100 0.172 0.000 1.007 434 T CB 1.376 70.352 68.868 0.179 0.000 1.225 434 T HN 0.140 nan 8.240 nan 0.000 0.515 435 A N 0.086 122.983 122.820 0.128 0.000 1.972 435 A HA -0.030 4.198 4.320 -0.153 0.000 0.219 435 A C 1.962 179.532 177.584 -0.024 0.000 1.169 435 A CA 1.880 53.971 52.037 0.091 0.000 0.635 435 A CB -1.423 17.689 19.000 0.188 0.000 0.810 435 A HN 0.988 nan 8.150 nan 0.000 0.446 436 H N -0.926 118.202 119.070 0.097 0.000 2.395 436 H HA 0.055 5.625 4.556 1.689 0.000 0.299 436 H C 2.359 177.689 175.328 0.003 0.000 1.070 436 H CA 1.318 57.367 56.048 0.002 0.000 1.356 436 H CB -0.233 29.623 29.762 0.156 0.000 1.401 436 H HN 0.477 nan 8.280 nan 0.000 0.524 437 G N -0.005 108.915 108.800 0.200 0.000 2.422 437 G HA2 -0.247 3.621 3.960 -0.153 0.000 0.218 437 G HA3 -0.247 3.621 3.960 -0.153 0.000 0.218 437 G C 1.574 176.640 174.900 0.277 0.000 1.146 437 G CA 0.889 46.117 45.100 0.213 0.000 0.769 437 G HN 0.293 nan 8.290 nan 0.000 0.547 438 M N -0.599 119.107 119.600 0.175 0.000 2.132 438 M HA 0.112 4.500 4.480 -0.153 0.000 0.263 438 M C 2.279 178.623 176.300 0.072 0.000 1.065 438 M CA 1.015 56.385 55.300 0.116 0.000 1.122 438 M CB -0.357 32.090 32.600 -0.256 0.000 1.365 438 M HN 0.298 nan 8.290 nan 0.000 0.411 439 F N 1.459 121.198 119.950 -0.352 0.000 2.095 439 F HA -0.313 4.193 4.527 -0.036 0.000 0.298 439 F C 2.158 177.842 175.800 -0.193 0.000 1.104 439 F CA 1.974 59.690 58.000 -0.473 0.000 1.232 439 F CB -0.240 38.083 39.000 -1.128 0.000 0.987 439 F HN 0.174 nan 8.300 nan 0.000 0.475 440 N N -0.324 118.189 118.700 -0.313 0.000 2.069 440 N HA -0.274 4.374 4.740 -0.153 0.000 0.191 440 N C 1.794 177.131 175.510 -0.288 0.000 1.031 440 N CA 2.133 54.961 53.050 -0.370 0.000 0.852 440 N CB -0.806 37.550 38.487 -0.218 0.000 1.018 440 N HN 0.509 nan 8.380 nan 0.000 0.423 441 Y N 0.269 120.506 120.300 -0.105 0.000 2.181 441 Y HA -0.063 4.391 4.550 -0.160 0.000 0.288 441 Y C 2.170 178.007 175.900 -0.106 0.000 1.146 441 Y CA 1.108 59.160 58.100 -0.080 0.000 1.164 441 Y CB -0.058 38.454 38.460 0.088 0.000 0.982 441 Y HN 0.127 nan 8.280 nan 0.000 0.515 442 I N -1.599 119.036 120.570 0.108 0.000 2.252 442 I HA -0.341 3.738 4.170 -0.153 0.000 0.245 442 I C 2.284 178.336 176.117 -0.108 0.000 1.102 442 I CA 0.829 62.140 61.300 0.018 0.000 1.385 442 I CB -0.485 37.530 38.000 0.025 0.000 1.064 442 I HN 0.298 nan 8.210 nan 0.000 0.414 443 C N 0.846 119.969 119.300 -0.295 0.000 2.413 443 C HA -0.144 4.224 4.460 -0.153 0.000 0.276 443 C C 2.611 177.497 174.990 -0.174 0.000 1.248 443 C CA 0.881 59.719 59.018 -0.300 0.000 1.742 443 C CB -1.435 25.989 27.740 -0.526 0.000 2.017 443 C HN 0.550 nan 8.230 nan 0.000 0.481 444 N N -0.143 118.433 118.700 -0.206 0.000 2.166 444 N HA -0.132 4.516 4.740 -0.153 0.000 0.186 444 N C 1.440 176.846 175.510 -0.173 0.000 1.019 444 N CA 1.403 54.324 53.050 -0.214 0.000 0.856 444 N CB -0.791 37.498 38.487 -0.331 0.000 0.993 444 N HN 0.766 nan 8.380 nan 0.000 0.426 445 H N 0.310 119.221 119.070 -0.265 0.000 2.293 445 H HA -0.014 4.450 4.556 -0.152 0.000 0.300 445 H C 1.839 177.195 175.328 0.046 0.000 1.082 445 H CA 1.599 57.570 56.048 -0.128 0.000 1.308 445 H CB 0.083 29.818 29.762 -0.045 0.000 1.375 445 H HN -0.106 nan 8.280 nan 0.000 0.495 446 V N 1.085 121.139 119.914 0.233 0.000 2.282 446 V HA -0.293 3.735 4.120 -0.153 0.000 0.249 446 V C 2.497 178.670 176.094 0.131 0.000 1.057 446 V CA 2.345 64.739 62.300 0.156 0.000 1.032 446 V CB -0.583 31.257 31.823 0.029 0.000 0.645 446 V HN 0.429 nan 8.190 nan 0.000 0.447 447 K N -1.025 119.423 120.400 0.079 0.000 2.057 447 K HA -0.232 3.996 4.320 -0.153 0.000 0.206 447 K C 2.263 178.919 176.600 0.093 0.000 1.050 447 K CA 1.867 58.190 56.287 0.059 0.000 0.935 447 K CB -0.350 32.162 32.500 0.019 0.000 0.715 447 K HN 0.527 nan 8.250 nan 0.000 0.439 448 Y N 0.722 121.041 120.300 0.031 0.000 2.145 448 Y HA -0.212 4.245 4.550 -0.155 0.000 0.286 448 Y C 1.992 177.956 175.900 0.107 0.000 1.145 448 Y CA 1.811 59.958 58.100 0.079 0.000 1.148 448 Y CB -0.423 38.125 38.460 0.148 0.000 0.981 448 Y HN 0.159 nan 8.280 nan 0.000 0.507 449 A N -0.677 122.287 122.820 0.240 0.000 1.873 449 A HA -0.164 4.064 4.320 -0.153 0.000 0.215 449 A C 2.213 179.849 177.584 0.088 0.000 1.186 449 A CA 2.253 54.398 52.037 0.179 0.000 0.616 449 A CB -1.350 17.831 19.000 0.301 0.000 0.823 449 A HN 0.514 nan 8.150 nan 0.000 0.442 450 T N -0.341 114.268 114.554 0.092 0.000 2.674 450 T HA -0.161 4.098 4.350 -0.153 0.000 0.265 450 T C 1.049 175.755 174.700 0.009 0.000 1.039 450 T CA 1.210 63.352 62.100 0.070 0.000 1.150 450 T CB -0.579 68.329 68.868 0.066 0.000 0.864 450 T HN 0.744 nan 8.240 nan 0.000 0.427 451 N N 0.881 119.557 118.700 -0.040 0.000 2.714 451 N HA -0.271 4.378 4.740 -0.153 0.000 0.252 451 N C -0.490 174.991 175.510 -0.047 0.000 1.014 451 N CA 0.516 53.517 53.050 -0.082 0.000 0.735 451 N CB -0.676 37.721 38.487 -0.150 0.000 0.924 451 N HN 0.486 nan 8.380 nan 0.000 0.540 452 K N -2.640 117.746 120.400 -0.024 0.000 3.274 452 K HA -0.264 3.964 4.320 -0.153 0.000 0.300 452 K C 0.942 177.528 176.600 -0.024 0.000 1.230 452 K CA 1.016 57.290 56.287 -0.022 0.000 0.884 452 K CB -1.745 30.739 32.500 -0.028 0.000 1.242 452 K HN 0.867 nan 8.250 nan 0.000 0.467 453 G N 0.690 109.483 108.800 -0.012 0.000 2.253 453 G HA2 -0.287 3.581 3.960 -0.153 0.000 0.209 453 G HA3 -0.287 3.581 3.960 -0.153 0.000 0.209 453 G C -0.166 174.723 174.900 -0.018 0.000 0.997 453 G CA 0.092 45.185 45.100 -0.011 0.000 0.640 453 G HN 0.416 nan 8.290 nan 0.000 0.496 454 N N 1.597 120.274 118.700 -0.038 0.000 3.083 454 N HA 0.441 5.089 4.740 -0.153 0.000 0.260 454 N C 0.681 176.164 175.510 -0.044 0.000 1.163 454 N CA -0.531 52.479 53.050 -0.067 0.000 1.060 454 N CB -0.159 38.282 38.487 -0.075 0.000 1.345 454 N HN 0.313 nan 8.380 nan 0.000 0.515 455 L N 2.105 123.333 121.223 0.009 0.000 2.543 455 L HA 0.047 4.295 4.340 -0.153 0.000 0.285 455 L C 0.553 177.550 176.870 0.212 0.000 1.236 455 L CA 0.618 55.542 54.840 0.141 0.000 0.871 455 L CB 0.143 42.392 42.059 0.316 0.000 1.121 455 L HN 0.391 nan 8.230 nan 0.000 0.501 456 R N 1.749 122.368 120.500 0.197 0.000 2.513 456 R HA 0.329 4.577 4.340 -0.153 0.000 0.301 456 R C -0.673 175.781 176.300 0.257 0.000 0.968 456 R CA -0.609 55.624 56.100 0.222 0.000 0.872 456 R CB 2.036 32.329 30.300 -0.011 0.000 1.177 456 R HN 0.571 nan 8.270 nan 0.000 0.444 457 S N 1.560 117.411 115.700 0.251 0.000 2.549 457 S HA 0.436 4.814 4.470 -0.153 0.000 0.286 457 S C -0.166 174.476 174.600 0.070 0.000 1.314 457 S CA -0.159 58.084 58.200 0.072 0.000 1.062 457 S CB 1.145 64.335 63.200 -0.018 0.000 0.865 457 S HN 0.711 nan 8.310 nan 0.000 0.498 458 A N 2.503 125.318 122.820 -0.007 0.000 2.610 458 A HA 0.832 5.061 4.320 -0.153 0.000 0.291 458 A C -1.318 176.241 177.584 -0.041 0.000 1.086 458 A CA -0.670 51.295 52.037 -0.119 0.000 0.677 458 A CB 1.188 20.069 19.000 -0.198 0.000 1.278 458 A HN 0.793 nan 8.150 nan 0.000 0.414 459 I N 0.264 120.808 120.570 -0.044 0.000 2.722 459 I HA 0.619 4.698 4.170 -0.153 0.000 0.295 459 I C -1.183 175.014 176.117 0.134 0.000 1.161 459 I CA -0.105 61.304 61.300 0.183 0.000 1.032 459 I CB 2.426 40.499 38.000 0.122 0.000 1.244 459 I HN 0.604 nan 8.210 nan 0.000 0.421 460 T N 7.816 122.496 114.554 0.210 0.000 2.786 460 T HA 0.560 4.819 4.350 -0.153 0.000 0.283 460 T C -0.353 174.147 174.700 -0.333 0.000 0.992 460 T CA -0.233 61.842 62.100 -0.042 0.000 0.954 460 T CB 0.829 69.679 68.868 -0.031 0.000 0.934 460 T HN 0.286 nan 8.240 nan 0.000 0.440 461 I N 4.312 124.606 120.570 -0.459 0.000 2.328 461 I HA 0.389 4.467 4.170 -0.153 0.000 0.287 461 I C -0.338 175.437 176.117 -0.569 0.000 1.012 461 I CA -0.642 60.388 61.300 -0.451 0.000 1.195 461 I CB 0.566 38.270 38.000 -0.493 0.000 1.350 461 I HN 0.463 nan 8.210 nan 0.000 0.464 462 F N 6.709 126.561 119.950 -0.164 0.000 2.352 462 F HA 0.400 4.841 4.527 -0.144 0.000 0.304 462 F C -1.816 173.831 175.800 -0.255 0.000 1.215 462 F CA -2.245 55.576 58.000 -0.298 0.000 1.121 462 F CB -0.309 38.529 39.000 -0.269 0.000 1.329 462 F HN 0.233 nan 8.300 nan 0.000 0.528 463 P HA -0.032 nan 4.420 nan 0.000 0.263 463 P C -0.953 176.296 177.300 -0.084 0.000 1.175 463 P CA 0.036 62.948 63.100 -0.312 0.000 0.761 463 P CB 0.163 31.452 31.700 -0.686 0.000 0.794 464 Q N 3.176 122.910 119.800 -0.109 0.000 2.535 464 Q HA 0.128 4.377 4.340 -0.153 0.000 0.228 464 Q C 0.220 176.102 176.000 -0.197 0.000 1.062 464 Q CA -0.517 55.012 55.803 -0.456 0.000 0.967 464 Q CB 0.680 28.917 28.738 -0.836 0.000 1.273 464 Q HN 0.329 nan 8.270 nan 0.000 0.554 465 R N -0.129 120.235 120.500 -0.227 0.000 2.641 465 R HA 0.091 4.339 4.340 -0.153 0.000 0.269 465 R C 0.116 176.385 176.300 -0.053 0.000 1.074 465 R CA 0.809 56.867 56.100 -0.071 0.000 1.133 465 R CB 0.657 30.908 30.300 -0.082 0.000 1.029 465 R HN 0.974 nan 8.270 nan 0.000 0.488 466 T N -1.030 113.543 114.554 0.032 0.000 3.463 466 T HA 0.051 4.310 4.350 -0.153 0.000 0.203 466 T C 0.543 175.277 174.700 0.057 0.000 0.955 466 T CA 0.251 62.383 62.100 0.052 0.000 1.230 466 T CB -0.245 68.694 68.868 0.119 0.000 1.392 466 T HN 0.735 nan 8.240 nan 0.000 0.361 467 D N 0.441 120.899 120.400 0.097 0.000 2.462 467 D HA 0.449 4.998 4.640 -0.153 0.000 0.221 467 D C 1.489 177.787 176.300 -0.003 0.000 1.173 467 D CA 0.258 54.288 54.000 0.051 0.000 0.831 467 D CB -0.082 40.765 40.800 0.078 0.000 1.001 467 D HN 0.830 nan 8.370 nan 0.000 0.499 468 G N 1.048 109.848 108.800 0.000 0.000 2.302 468 G HA2 -0.432 3.437 3.960 -0.153 0.000 0.263 468 G HA3 -0.432 3.437 3.960 -0.153 0.000 0.263 468 G C 1.095 175.952 174.900 -0.071 0.000 0.995 468 G CA 0.566 45.650 45.100 -0.026 0.000 0.622 468 G HN 0.441 nan 8.290 nan 0.000 0.538 469 K N -0.059 120.241 120.400 -0.168 0.000 2.387 469 K HA 0.246 4.475 4.320 -0.153 0.000 0.198 469 K C 0.332 176.620 176.600 -0.520 0.000 1.022 469 K CA 0.237 56.324 56.287 -0.334 0.000 1.128 469 K CB 0.185 32.428 32.500 -0.427 0.000 0.853 469 K HN 0.661 nan 8.250 nan 0.000 0.523 470 H N -0.131 118.944 119.070 0.009 0.000 2.779 470 H HA 0.157 4.620 4.556 -0.155 0.000 0.230 470 H C -1.341 174.002 175.328 0.025 0.000 1.365 470 H CA -0.752 55.292 56.048 -0.005 0.000 1.086 470 H CB 0.453 30.234 29.762 0.031 0.000 2.038 470 H HN -0.003 nan 8.280 nan 0.000 0.558 471 D N 0.446 120.892 120.400 0.076 0.000 2.255 471 D HA 0.157 4.705 4.640 -0.153 0.000 0.249 471 D C -0.259 176.084 176.300 0.072 0.000 1.078 471 D CA -0.062 54.013 54.000 0.125 0.000 0.896 471 D CB 0.889 41.726 40.800 0.063 0.000 1.194 471 D HN 0.114 nan 8.370 nan 0.000 0.429 472 F N 1.903 121.871 119.950 0.031 0.000 2.394 472 F HA 0.489 4.920 4.527 -0.159 0.000 0.340 472 F C 0.794 176.597 175.800 0.005 0.000 1.105 472 F CA -0.319 57.679 58.000 -0.005 0.000 1.124 472 F CB 0.864 39.859 39.000 -0.008 0.000 1.145 472 F HN -0.114 nan 8.300 nan 0.000 0.505 473 R N 1.635 122.213 120.500 0.130 0.000 2.626 473 R HA 0.486 4.734 4.340 -0.153 0.000 0.274 473 R C -1.814 174.595 176.300 0.182 0.000 1.031 473 R CA -0.901 55.287 56.100 0.146 0.000 0.898 473 R CB 2.026 32.412 30.300 0.144 0.000 1.222 473 R HN 0.367 nan 8.270 nan 0.000 0.455 474 V N 3.236 123.240 119.914 0.150 0.000 2.318 474 V HA 0.150 4.178 4.120 -0.153 0.000 0.271 474 V C 0.422 176.658 176.094 0.237 0.000 1.030 474 V CA -0.473 61.918 62.300 0.152 0.000 0.844 474 V CB 1.071 32.928 31.823 0.058 0.000 1.015 474 V HN 0.732 nan 8.190 nan 0.000 0.460 475 W N 2.499 123.819 121.300 0.033 0.000 2.392 475 W HA -0.035 4.550 4.660 -0.126 0.000 0.279 475 W C 1.092 177.598 176.519 -0.023 0.000 1.225 475 W CA -0.081 57.350 57.345 0.144 0.000 1.233 475 W CB -0.705 29.003 29.460 0.414 0.000 1.122 475 W HN 0.523 nan 8.180 nan 0.000 0.561 476 N N -0.214 118.479 118.700 -0.012 0.000 2.415 476 N HA 0.013 4.662 4.740 -0.153 0.000 0.248 476 N C 1.380 176.680 175.510 -0.350 0.000 1.271 476 N CA 0.904 53.620 53.050 -0.555 0.000 0.913 476 N CB 0.606 38.915 38.487 -0.297 0.000 1.129 476 N HN -0.111 nan 8.380 nan 0.000 0.444 477 S N 0.101 115.573 115.700 -0.379 0.000 2.406 477 S HA 0.025 4.404 4.470 -0.153 0.000 0.224 477 S C 0.278 174.766 174.600 -0.186 0.000 1.030 477 S CA 0.497 58.575 58.200 -0.203 0.000 0.958 477 S CB 0.082 63.211 63.200 -0.118 0.000 0.811 477 S HN 0.628 nan 8.310 nan 0.000 0.489 478 Q N -0.441 119.233 119.800 -0.209 0.000 2.397 478 Q HA 0.517 4.766 4.340 -0.153 0.000 0.275 478 Q C 0.238 176.088 176.000 -0.250 0.000 1.090 478 Q CA -0.498 55.177 55.803 -0.213 0.000 0.809 478 Q CB 2.130 30.785 28.738 -0.138 0.000 1.362 478 Q HN 0.114 nan 8.270 nan 0.000 0.431 479 L N 0.860 121.929 121.223 -0.256 0.000 2.079 479 L HA -0.073 4.175 4.340 -0.153 0.000 0.210 479 L C 0.542 177.247 176.870 -0.275 0.000 1.081 479 L CA 1.446 56.149 54.840 -0.230 0.000 0.752 479 L CB -0.053 41.866 42.059 -0.233 0.000 0.896 479 L HN 0.517 nan 8.230 nan 0.000 0.433 480 I N -0.151 120.165 120.570 -0.423 0.000 2.411 480 I HA 0.336 4.414 4.170 -0.153 0.000 0.284 480 I C -0.379 175.094 176.117 -1.074 0.000 1.012 480 I CA -0.322 60.568 61.300 -0.684 0.000 1.119 480 I CB 1.390 38.925 38.000 -0.776 0.000 1.261 480 I HN 0.084 nan 8.210 nan 0.000 0.448 481 R N 4.291 124.339 120.500 -0.754 0.000 2.764 481 R HA 0.526 4.774 4.340 -0.153 0.000 0.270 481 R C -1.636 174.407 176.300 -0.428 0.000 1.014 481 R CA -1.046 54.708 56.100 -0.576 0.000 0.904 481 R CB 2.499 32.685 30.300 -0.189 0.000 1.236 481 R HN 0.351 nan 8.270 nan 0.000 0.466 482 Y N 0.185 120.514 120.300 0.048 0.000 2.320 482 Y HA 0.489 4.948 4.550 -0.152 0.000 0.324 482 Y C 0.810 176.772 175.900 0.103 0.000 1.190 482 Y CA -0.722 57.449 58.100 0.118 0.000 1.215 482 Y CB 1.447 40.034 38.460 0.211 0.000 1.221 482 Y HN 0.620 nan 8.280 nan 0.000 0.486 483 A N 1.443 124.412 122.820 0.249 0.000 2.313 483 A HA 0.688 4.916 4.320 -0.153 0.000 0.261 483 A C 0.291 177.767 177.584 -0.179 0.000 1.090 483 A CA 0.161 52.203 52.037 0.008 0.000 0.807 483 A CB -0.017 19.005 19.000 0.036 0.000 1.055 483 A HN 0.888 nan 8.150 nan 0.000 0.492 484 G N -0.381 108.174 108.800 -0.408 0.000 2.687 484 G HA2 0.590 4.458 3.960 -0.153 0.000 0.301 484 G HA3 0.590 4.458 3.960 -0.153 0.000 0.301 484 G C -1.436 173.182 174.900 -0.470 0.000 1.416 484 G CA -0.310 44.583 45.100 -0.345 0.000 1.005 484 G HN 0.535 nan 8.290 nan 0.000 0.509 485 Y N 0.375 120.693 120.300 0.030 0.000 2.446 485 Y HA 0.488 4.945 4.550 -0.155 0.000 0.345 485 Y C 0.397 176.294 175.900 -0.006 0.000 0.984 485 Y CA -1.284 56.827 58.100 0.018 0.000 1.058 485 Y CB 2.176 40.644 38.460 0.014 0.000 1.220 485 Y HN 0.310 nan 8.280 nan 0.000 0.455 486 K N 3.390 123.876 120.400 0.143 0.000 2.292 486 K HA 0.208 4.437 4.320 -0.153 0.000 0.290 486 K C -0.485 176.152 176.600 0.062 0.000 1.083 486 K CA -0.299 56.032 56.287 0.072 0.000 0.918 486 K CB 0.457 32.984 32.500 0.044 0.000 1.089 486 K HN 0.648 nan 8.250 nan 0.000 0.473 487 Q N 2.533 122.360 119.800 0.044 0.000 2.317 487 Q HA 0.080 4.329 4.340 -0.153 0.000 0.229 487 Q C -1.600 174.405 176.000 0.007 0.000 0.984 487 Q CA -1.958 53.857 55.803 0.019 0.000 0.911 487 Q CB 0.521 29.266 28.738 0.011 0.000 1.217 487 Q HN 0.281 nan 8.270 nan 0.000 0.501 488 P HA -0.214 nan 4.420 nan 0.000 0.216 488 P C 0.756 178.054 177.300 -0.003 0.000 1.150 488 P CA 1.219 64.316 63.100 -0.005 0.000 0.837 488 P CB 0.142 31.835 31.700 -0.012 0.000 0.786 489 D N -0.920 119.478 120.400 -0.003 0.000 2.271 489 D HA -0.163 4.386 4.640 -0.153 0.000 0.207 489 D C 1.578 177.878 176.300 0.001 0.000 0.983 489 D CA 1.780 55.778 54.000 -0.002 0.000 0.878 489 D CB -0.494 40.304 40.800 -0.002 0.000 0.920 489 D HN 0.230 nan 8.370 nan 0.000 0.479 490 G N -0.227 108.575 108.800 0.003 0.000 2.234 490 G HA2 -0.293 3.575 3.960 -0.153 0.000 0.235 490 G HA3 -0.293 3.575 3.960 -0.153 0.000 0.235 490 G C 0.556 175.459 174.900 0.006 0.000 0.997 490 G CA 0.776 45.879 45.100 0.005 0.000 0.623 490 G HN 0.681 nan 8.290 nan 0.000 0.514 491 S N -0.356 115.347 115.700 0.005 0.000 2.640 491 S HA 0.699 5.077 4.470 -0.153 0.000 0.262 491 S C 0.086 174.689 174.600 0.004 0.000 1.232 491 S CA 0.682 58.883 58.200 0.002 0.000 0.988 491 S CB 1.594 64.794 63.200 0.000 0.000 1.034 491 S HN 0.666 nan 8.310 nan 0.000 0.569 492 T N 1.073 115.622 114.554 -0.007 0.000 2.841 492 T HA 0.487 4.746 4.350 -0.153 0.000 0.283 492 T C -0.883 173.806 174.700 -0.019 0.000 1.000 492 T CA -0.612 61.483 62.100 -0.007 0.000 0.977 492 T CB 1.006 69.855 68.868 -0.032 0.000 0.979 492 T HN 0.582 nan 8.240 nan 0.000 0.446 493 L N 3.354 124.601 121.223 0.040 0.000 2.282 493 L HA 0.625 4.873 4.340 -0.153 0.000 0.288 493 L C 0.786 177.685 176.870 0.049 0.000 1.033 493 L CA 0.460 55.338 54.840 0.063 0.000 0.807 493 L CB 0.245 42.397 42.059 0.154 0.000 1.209 493 L HN 1.005 nan 8.230 nan 0.000 0.423 494 G N 4.325 113.053 108.800 -0.120 0.000 2.484 494 G HA2 -0.247 3.622 3.960 -0.153 0.000 0.225 494 G HA3 -0.247 3.622 3.960 -0.153 0.000 0.225 494 G C -0.647 173.934 174.900 -0.531 0.000 1.250 494 G CA -0.204 44.766 45.100 -0.217 0.000 0.926 494 G HN 0.665 nan 8.290 nan 0.000 0.581 495 D N 1.603 121.868 120.400 -0.224 0.000 2.339 495 D HA 0.499 5.047 4.640 -0.153 0.000 0.241 495 D C -0.876 175.385 176.300 -0.065 0.000 1.183 495 D CA -1.799 52.128 54.000 -0.122 0.000 0.859 495 D CB 1.301 42.331 40.800 0.384 0.000 1.067 495 D HN -0.012 nan 8.370 nan 0.000 0.484 496 P HA -0.129 nan 4.420 nan 0.000 0.218 496 P C 0.947 178.263 177.300 0.026 0.000 1.148 496 P CA 1.153 64.231 63.100 -0.037 0.000 0.822 496 P CB 0.255 31.932 31.700 -0.038 0.000 0.784 497 A N -0.461 122.404 122.820 0.075 0.000 2.019 497 A HA -0.158 4.070 4.320 -0.153 0.000 0.219 497 A C 1.741 179.391 177.584 0.108 0.000 1.164 497 A CA 1.501 53.601 52.037 0.105 0.000 0.644 497 A CB -0.946 18.143 19.000 0.149 0.000 0.805 497 A HN 0.180 nan 8.150 nan 0.000 0.449 498 N N -0.332 118.429 118.700 0.101 0.000 2.235 498 N HA 0.114 4.762 4.740 -0.153 0.000 0.209 498 N C 1.235 176.779 175.510 0.057 0.000 1.122 498 N CA 0.331 53.449 53.050 0.114 0.000 0.845 498 N CB 0.510 39.081 38.487 0.139 0.000 1.004 498 N HN 0.219 nan 8.380 nan 0.000 0.499 499 V N 1.425 121.345 119.914 0.011 0.000 2.252 499 V HA -0.319 3.709 4.120 -0.153 0.000 0.249 499 V C 2.673 178.745 176.094 -0.037 0.000 1.056 499 V CA 1.961 64.242 62.300 -0.031 0.000 1.022 499 V CB -0.491 31.324 31.823 -0.013 0.000 0.641 499 V HN 0.379 nan 8.190 nan 0.000 0.445 500 Q N -0.957 118.825 119.800 -0.031 0.000 2.030 500 Q HA -0.264 3.984 4.340 -0.153 0.000 0.204 500 Q C 2.191 178.066 176.000 -0.209 0.000 0.986 500 Q CA 2.440 58.172 55.803 -0.118 0.000 0.843 500 Q CB -0.288 28.378 28.738 -0.119 0.000 0.904 500 Q HN 0.597 nan 8.270 nan 0.000 0.420 501 F N 1.113 120.884 119.950 -0.299 0.000 2.095 501 F HA -0.199 4.232 4.527 -0.160 0.000 0.298 501 F C 2.182 177.891 175.800 -0.151 0.000 1.104 501 F CA 2.051 59.872 58.000 -0.298 0.000 1.232 501 F CB -0.719 38.224 39.000 -0.094 0.000 0.987 501 F HN 0.049 nan 8.300 nan 0.000 0.475 502 T N 0.076 114.568 114.554 -0.104 0.000 2.778 502 T HA -0.241 4.017 4.350 -0.153 0.000 0.269 502 T C 1.752 176.402 174.700 -0.084 0.000 1.050 502 T CA 1.928 63.948 62.100 -0.132 0.000 1.137 502 T CB -0.354 68.428 68.868 -0.143 0.000 0.860 502 T HN 0.443 nan 8.240 nan 0.000 0.468 503 E N 0.287 120.421 120.200 -0.109 0.000 2.112 503 E HA 0.045 4.303 4.350 -0.153 0.000 0.190 503 E C 2.144 178.678 176.600 -0.110 0.000 0.979 503 E CA 0.617 56.979 56.400 -0.064 0.000 0.814 503 E CB -0.141 29.518 29.700 -0.068 0.000 0.762 503 E HN 0.479 nan 8.360 nan 0.000 0.460 504 I N 0.796 121.234 120.570 -0.220 0.000 2.567 504 I HA -0.276 3.803 4.170 -0.153 0.000 0.257 504 I C 2.098 178.117 176.117 -0.165 0.000 1.184 504 I CA 0.402 61.600 61.300 -0.171 0.000 1.451 504 I CB -0.251 37.642 38.000 -0.178 0.000 1.089 504 I HN 0.270 nan 8.210 nan 0.000 0.441 505 C N 0.510 119.653 119.300 -0.262 0.000 2.500 505 C HA -0.071 4.297 4.460 -0.153 0.000 0.279 505 C C 2.684 177.714 174.990 0.067 0.000 1.288 505 C CA 0.065 58.984 59.018 -0.164 0.000 1.710 505 C CB -0.519 27.070 27.740 -0.251 0.000 2.052 505 C HN 0.394 nan 8.230 nan 0.000 0.488 506 I N 1.237 121.882 120.570 0.124 0.000 2.127 506 I HA -0.244 3.835 4.170 -0.153 0.000 0.241 506 I C 2.583 178.710 176.117 0.018 0.000 1.075 506 I CA 1.637 62.997 61.300 0.100 0.000 1.334 506 I CB -1.853 36.193 38.000 0.077 0.000 1.040 506 I HN 0.509 nan 8.210 nan 0.000 0.405 507 Q N 0.340 120.130 119.800 -0.017 0.000 2.449 507 Q HA -0.267 3.982 4.340 -0.153 0.000 0.214 507 Q C 1.873 177.838 176.000 -0.058 0.000 0.986 507 Q CA 1.550 57.321 55.803 -0.052 0.000 0.893 507 Q CB 0.106 28.802 28.738 -0.071 0.000 0.940 507 Q HN 0.417 nan 8.270 nan 0.000 0.477 508 Q N -2.062 117.721 119.800 -0.028 0.000 2.317 508 Q HA 0.186 4.435 4.340 -0.153 0.000 0.220 508 Q C 0.639 176.628 176.000 -0.019 0.000 0.873 508 Q CA 0.877 56.667 55.803 -0.023 0.000 0.936 508 Q CB 1.190 29.916 28.738 -0.019 0.000 1.105 508 Q HN 0.443 nan 8.270 nan 0.000 0.520 509 G N -1.119 107.685 108.800 0.007 0.000 2.797 509 G HA2 -0.218 3.650 3.960 -0.153 0.000 0.195 509 G HA3 -0.218 3.650 3.960 -0.153 0.000 0.195 509 G C -0.464 174.476 174.900 0.067 0.000 1.026 509 G CA -0.380 44.726 45.100 0.011 0.000 0.759 509 G HN 0.223 nan 8.290 nan 0.000 0.475 510 W N 3.660 124.903 121.300 -0.095 0.000 2.477 510 W HA 0.417 4.982 4.660 -0.159 0.000 0.339 510 W C 0.368 176.864 176.519 -0.039 0.000 1.195 510 W CA 0.518 57.819 57.345 -0.072 0.000 1.324 510 W CB 0.450 29.866 29.460 -0.074 0.000 1.170 510 W HN 0.108 nan 8.180 nan 0.000 0.570 511 K N 6.093 126.133 120.400 -0.601 0.000 2.356 511 K HA 0.507 4.735 4.320 -0.153 0.000 0.243 511 K C 0.017 175.948 176.600 -1.115 0.000 1.072 511 K CA -0.555 55.360 56.287 -0.619 0.000 1.014 511 K CB 0.301 32.606 32.500 -0.325 0.000 1.523 511 K HN 0.458 nan 8.250 nan 0.000 0.455 512 A N 3.100 125.156 122.820 -1.274 0.000 2.520 512 A HA 0.169 4.398 4.320 -0.153 0.000 0.245 512 A C -1.630 175.594 177.584 -0.601 0.000 1.072 512 A CA -0.907 50.352 52.037 -1.297 0.000 0.761 512 A CB 0.007 18.642 19.000 -0.608 0.000 1.004 512 A HN 0.438 nan 8.150 nan 0.000 0.499 513 P HA 0.022 nan 4.420 nan 0.000 0.245 513 P C 0.006 177.177 177.300 -0.215 0.000 1.212 513 P CA -0.167 62.820 63.100 -0.189 0.000 0.774 513 P CB 0.154 31.839 31.700 -0.025 0.000 0.999 514 R N -0.793 119.451 120.500 -0.428 0.000 3.251 514 R HA -0.134 4.114 4.340 -0.153 0.000 0.249 514 R C 0.628 176.778 176.300 -0.250 0.000 0.949 514 R CA 1.003 56.678 56.100 -0.707 0.000 0.645 514 R CB -2.471 27.507 30.300 -0.537 0.000 1.065 514 R HN 0.347 nan 8.270 nan 0.000 0.452 515 G N -0.892 107.930 108.800 0.036 0.000 2.705 515 G HA2 0.474 4.343 3.960 -0.153 0.000 0.299 515 G HA3 0.474 4.343 3.960 -0.153 0.000 0.299 515 G C 0.618 175.652 174.900 0.225 0.000 1.315 515 G CA -0.341 44.843 45.100 0.139 0.000 1.045 515 G HN 0.230 nan 8.290 nan 0.000 0.517 516 R N -1.583 119.014 120.500 0.161 0.000 2.140 516 R HA 0.214 4.462 4.340 -0.153 0.000 0.213 516 R C -0.060 176.083 176.300 -0.261 0.000 1.059 516 R CA 0.748 56.846 56.100 -0.004 0.000 1.000 516 R CB -0.040 30.276 30.300 0.026 0.000 0.910 516 R HN 0.325 nan 8.270 nan 0.000 0.455 517 F N 1.370 121.359 119.950 0.065 0.000 2.584 517 F HA 0.313 4.747 4.527 -0.155 0.000 0.328 517 F C -1.166 174.726 175.800 0.153 0.000 1.407 517 F CA -1.185 56.675 58.000 -0.234 0.000 1.145 517 F CB 0.974 39.573 39.000 -0.668 0.000 1.440 517 F HN -0.193 nan 8.300 nan 0.000 0.580 518 D N 1.713 122.407 120.400 0.490 0.000 2.359 518 D HA 0.196 4.744 4.640 -0.153 0.000 0.230 518 D C 0.167 176.784 176.300 0.528 0.000 1.118 518 D CA -0.120 54.194 54.000 0.522 0.000 0.844 518 D CB 2.244 43.394 40.800 0.582 0.000 1.059 518 D HN -0.023 nan 8.370 nan 0.000 0.493 519 V N 3.848 124.016 119.914 0.423 0.000 2.475 519 V HA -0.077 3.952 4.120 -0.153 0.000 0.292 519 V C 1.202 177.332 176.094 0.060 0.000 1.003 519 V CA -0.014 62.384 62.300 0.164 0.000 1.120 519 V CB -0.331 31.546 31.823 0.090 0.000 0.937 519 V HN 0.371 nan 8.190 nan 0.000 0.476 520 L N 8.396 129.566 121.223 -0.089 0.000 2.479 520 L HA 0.253 4.501 4.340 -0.153 0.000 0.270 520 L C -1.664 175.001 176.870 -0.342 0.000 1.236 520 L CA -1.055 53.591 54.840 -0.324 0.000 0.823 520 L CB 0.464 42.438 42.059 -0.141 0.000 1.098 520 L HN 0.485 nan 8.230 nan 0.000 0.500 521 P HA 0.270 nan 4.420 nan 0.000 0.290 521 P C -1.120 176.106 177.300 -0.123 0.000 1.275 521 P CA -0.623 62.250 63.100 -0.378 0.000 0.841 521 P CB 1.186 32.483 31.700 -0.673 0.000 1.042 522 L N 2.478 123.702 121.223 0.003 0.000 2.380 522 L HA 0.282 4.530 4.340 -0.153 0.000 0.273 522 L C 0.794 177.735 176.870 0.119 0.000 1.138 522 L CA -0.311 54.598 54.840 0.115 0.000 0.832 522 L CB 0.142 42.306 42.059 0.174 0.000 1.124 522 L HN 0.278 nan 8.230 nan 0.000 0.454 523 L N 5.430 126.759 121.223 0.176 0.000 2.356 523 L HA 0.430 4.678 4.340 -0.153 0.000 0.264 523 L C -0.624 176.234 176.870 -0.020 0.000 1.029 523 L CA -0.337 54.524 54.840 0.034 0.000 0.897 523 L CB 0.748 42.882 42.059 0.125 0.000 1.256 523 L HN 0.512 nan 8.230 nan 0.000 0.444 524 L N 3.365 124.583 121.223 -0.009 0.000 2.307 524 L HA 0.455 4.703 4.340 -0.153 0.000 0.282 524 L C -0.090 176.674 176.870 -0.177 0.000 1.051 524 L CA -0.292 54.522 54.840 -0.043 0.000 0.804 524 L CB 1.569 43.631 42.059 0.005 0.000 1.197 524 L HN 0.535 nan 8.230 nan 0.000 0.431 525 Q N 2.637 122.334 119.800 -0.173 0.000 2.333 525 Q HA 0.689 4.938 4.340 -0.153 0.000 0.268 525 Q C -1.446 174.386 176.000 -0.279 0.000 1.007 525 Q CA -0.599 55.060 55.803 -0.240 0.000 0.810 525 Q CB 2.106 30.762 28.738 -0.138 0.000 1.264 525 Q HN 0.790 nan 8.270 nan 0.000 0.452 526 A N 3.913 126.502 122.820 -0.386 0.000 2.342 526 A HA 0.377 4.605 4.320 -0.153 0.000 0.323 526 A C 0.153 177.231 177.584 -0.843 0.000 1.125 526 A CA -0.376 51.185 52.037 -0.794 0.000 0.785 526 A CB 0.803 19.570 19.000 -0.388 0.000 1.221 526 A HN 1.157 nan 8.150 nan 0.000 0.463 527 N N 0.531 118.324 118.700 -1.512 0.000 2.661 527 N HA -0.300 4.348 4.740 -0.153 0.000 0.249 527 N C 1.062 176.470 175.510 -0.169 0.000 1.142 527 N CA 1.519 54.209 53.050 -0.600 0.000 0.727 527 N CB -0.447 37.884 38.487 -0.259 0.000 1.099 527 N HN 2.107 nan 8.380 nan 0.000 0.558 528 G N -1.661 106.999 108.800 -0.232 0.000 2.234 528 G HA2 -0.288 3.580 3.960 -0.153 0.000 0.235 528 G HA3 -0.288 3.580 3.960 -0.153 0.000 0.235 528 G C 0.189 175.057 174.900 -0.053 0.000 0.997 528 G CA 0.250 45.298 45.100 -0.087 0.000 0.623 528 G HN 0.475 nan 8.290 nan 0.000 0.514 529 N N 1.632 120.278 118.700 -0.090 0.000 2.260 529 N HA 0.239 4.887 4.740 -0.153 0.000 0.230 529 N C -0.201 175.244 175.510 -0.108 0.000 1.323 529 N CA 0.312 53.335 53.050 -0.046 0.000 0.897 529 N CB 0.154 38.606 38.487 -0.058 0.000 1.146 529 N HN 0.276 nan 8.380 nan 0.000 0.460 530 D N 0.935 121.301 120.400 -0.057 0.000 2.399 530 D HA 0.169 4.717 4.640 -0.153 0.000 0.241 530 D C -1.802 174.278 176.300 -0.365 0.000 1.133 530 D CA -0.685 53.202 54.000 -0.187 0.000 0.890 530 D CB 0.052 40.893 40.800 0.068 0.000 1.201 530 D HN 0.291 nan 8.370 nan 0.000 0.432 531 P HA 0.124 nan 4.420 nan 0.000 0.272 531 P C -0.688 176.372 177.300 -0.400 0.000 1.230 531 P CA -0.193 62.505 63.100 -0.671 0.000 0.788 531 P CB 1.137 32.011 31.700 -1.375 0.000 0.949 532 E N 0.508 120.529 120.200 -0.300 0.000 2.312 532 E HA 0.489 4.748 4.350 -0.153 0.000 0.267 532 E C -0.574 175.761 176.600 -0.441 0.000 0.894 532 E CA -0.983 55.214 56.400 -0.338 0.000 0.773 532 E CB 1.759 31.258 29.700 -0.336 0.000 1.241 532 E HN 0.349 nan 8.360 nan 0.000 0.432 533 L N 1.849 122.710 121.223 -0.603 0.000 2.379 533 L HA 0.563 4.811 4.340 -0.153 0.000 0.269 533 L C -0.879 175.389 176.870 -1.003 0.000 1.084 533 L CA -0.435 54.081 54.840 -0.539 0.000 0.802 533 L CB 0.421 42.287 42.059 -0.321 0.000 1.175 533 L HN 0.482 nan 8.230 nan 0.000 0.448 534 F N 0.110 119.866 119.950 -0.323 0.000 2.604 534 F HA 0.250 3.597 4.527 -1.966 0.000 0.316 534 F C -0.226 175.364 175.800 -0.349 0.000 1.136 534 F CA -0.601 57.080 58.000 -0.532 0.000 0.989 534 F CB 1.742 40.141 39.000 -1.003 0.000 1.258 534 F HN 0.353 nan 8.300 nan 0.000 0.451 535 Q N 4.071 123.813 119.800 -0.097 0.000 2.296 535 Q HA 0.518 4.767 4.340 -0.153 0.000 0.257 535 Q C -0.659 175.443 176.000 0.171 0.000 0.942 535 Q CA -0.489 55.341 55.803 0.044 0.000 0.939 535 Q CB 0.977 29.771 28.738 0.093 0.000 1.198 535 Q HN 0.697 nan 8.270 nan 0.000 0.429 536 I N 6.937 127.636 120.570 0.216 0.000 2.598 536 I HA 0.070 4.148 4.170 -0.153 0.000 0.284 536 I C -1.914 174.325 176.117 0.204 0.000 1.140 536 I CA -1.870 59.599 61.300 0.282 0.000 1.420 536 I CB 0.513 38.599 38.000 0.143 0.000 1.387 536 I HN 0.498 nan 8.210 nan 0.000 0.553 537 P HA -0.036 nan 4.420 nan 0.000 0.255 537 P C -1.951 175.411 177.300 0.103 0.000 1.173 537 P CA -0.589 62.600 63.100 0.148 0.000 0.780 537 P CB 0.055 31.825 31.700 0.116 0.000 0.758 538 P HA -0.264 nan 4.420 nan 0.000 0.218 538 P C 1.401 178.742 177.300 0.069 0.000 1.152 538 P CA 1.490 64.643 63.100 0.088 0.000 0.857 538 P CB -0.216 31.538 31.700 0.091 0.000 0.787 539 E N -0.336 119.901 120.200 0.061 0.000 2.409 539 E HA -0.127 4.131 4.350 -0.153 0.000 0.198 539 E C 1.644 178.267 176.600 0.038 0.000 1.024 539 E CA 0.970 57.397 56.400 0.045 0.000 0.861 539 E CB -0.973 28.751 29.700 0.040 0.000 0.788 539 E HN 0.338 nan 8.360 nan 0.000 0.521 540 L N 0.773 122.021 121.223 0.042 0.000 2.513 540 L HA 0.129 4.377 4.340 -0.153 0.000 0.222 540 L C 0.651 177.542 176.870 0.035 0.000 1.096 540 L CA -0.023 54.835 54.840 0.031 0.000 0.857 540 L CB 0.626 42.697 42.059 0.021 0.000 1.026 540 L HN -0.112 nan 8.230 nan 0.000 0.469 541 V N 2.642 122.581 119.914 0.042 0.000 2.322 541 V HA 0.086 4.114 4.120 -0.153 0.000 0.258 541 V C 0.122 176.250 176.094 0.058 0.000 1.074 541 V CA -0.457 61.867 62.300 0.041 0.000 0.909 541 V CB 0.840 32.684 31.823 0.035 0.000 1.090 541 V HN 0.066 nan 8.190 nan 0.000 0.486 542 L N 6.001 127.261 121.223 0.061 0.000 2.418 542 L HA 0.403 4.651 4.340 -0.153 0.000 0.274 542 L C 0.192 177.103 176.870 0.069 0.000 1.135 542 L CA 0.650 55.519 54.840 0.049 0.000 0.870 542 L CB 0.166 42.247 42.059 0.037 0.000 1.154 542 L HN 0.643 nan 8.230 nan 0.000 0.462 543 E N 3.385 123.607 120.200 0.037 0.000 2.320 543 E HA 0.660 4.919 4.350 -0.153 0.000 0.264 543 E C -1.419 175.136 176.600 -0.074 0.000 0.923 543 E CA -1.070 55.356 56.400 0.043 0.000 0.796 543 E CB 2.499 32.257 29.700 0.097 0.000 1.262 543 E HN 0.397 nan 8.360 nan 0.000 0.428 544 V N 2.873 122.724 119.914 -0.106 0.000 2.483 544 V HA 0.330 4.358 4.120 -0.153 0.000 0.297 544 V C -2.381 173.686 176.094 -0.046 0.000 1.027 544 V CA -1.802 60.377 62.300 -0.201 0.000 0.855 544 V CB 1.803 33.260 31.823 -0.611 0.000 0.995 544 V HN 0.557 nan 8.190 nan 0.000 0.424 545 P HA 0.323 nan 4.420 nan 0.000 0.281 545 P C -0.917 176.424 177.300 0.068 0.000 1.252 545 P CA -0.238 62.859 63.100 -0.003 0.000 0.778 545 P CB 1.191 32.883 31.700 -0.013 0.000 0.895 546 I N 5.092 125.738 120.570 0.126 0.000 2.312 546 I HA 0.281 4.359 4.170 -0.153 0.000 0.291 546 I C 1.189 177.511 176.117 0.341 0.000 1.031 546 I CA -0.245 61.212 61.300 0.261 0.000 1.293 546 I CB -0.093 38.136 38.000 0.381 0.000 1.403 546 I HN 0.415 nan 8.210 nan 0.000 0.484 547 R N 5.248 125.944 120.500 0.327 0.000 2.686 547 R HA 0.450 4.698 4.340 -0.153 0.000 0.283 547 R C -0.879 175.522 176.300 0.168 0.000 0.978 547 R CA -0.707 55.595 56.100 0.337 0.000 0.897 547 R CB 1.853 32.291 30.300 0.230 0.000 1.192 547 R HN 0.512 nan 8.270 nan 0.000 0.457 548 H N 3.918 122.874 119.070 -0.190 0.000 2.525 548 H HA 0.251 4.715 4.556 -0.153 0.000 0.339 548 H C -1.694 173.298 175.328 -0.560 0.000 1.109 548 H CA -1.913 53.773 56.048 -0.604 0.000 1.352 548 H CB 1.921 31.105 29.762 -0.965 0.000 1.461 548 H HN 0.405 nan 8.280 nan 0.000 0.533 549 P HA 0.104 nan 4.420 nan 0.000 0.258 549 P C -0.054 177.059 177.300 -0.311 0.000 1.403 549 P CA 0.543 63.090 63.100 -0.922 0.000 0.826 549 P CB 0.370 31.126 31.700 -1.573 0.000 1.414 550 K N -1.708 118.633 120.400 -0.099 0.000 2.633 550 K HA 0.177 4.405 4.320 -0.153 0.000 0.166 550 K C 0.232 176.856 176.600 0.040 0.000 1.858 550 K CA -0.013 56.204 56.287 -0.117 0.000 1.287 550 K CB 0.378 32.740 32.500 -0.231 0.000 1.944 550 K HN 0.028 nan 8.250 nan 0.000 0.583 551 F N 2.885 122.535 119.950 -0.500 0.000 2.425 551 F HA 0.133 4.568 4.527 -0.153 0.000 0.354 551 F C 0.298 175.762 175.800 -0.560 0.000 1.162 551 F CA -0.785 56.821 58.000 -0.657 0.000 1.250 551 F CB 0.656 38.931 39.000 -1.209 0.000 1.579 551 F HN -0.027 nan 8.300 nan 0.000 0.589 552 D N 2.028 122.411 120.400 -0.028 0.000 2.228 552 D HA -0.226 4.322 4.640 -0.153 0.000 0.203 552 D C 2.043 178.386 176.300 0.071 0.000 0.988 552 D CA 1.420 55.443 54.000 0.039 0.000 0.864 552 D CB -0.034 40.826 40.800 0.100 0.000 0.928 552 D HN 0.656 nan 8.370 nan 0.000 0.469 553 W N -0.216 121.189 121.300 0.175 0.000 2.519 553 W HA -0.048 4.520 4.660 -0.153 0.000 0.266 553 W C 1.454 178.083 176.519 0.184 0.000 1.253 553 W CA -0.293 57.131 57.345 0.132 0.000 1.274 553 W CB -1.245 28.255 29.460 0.066 0.000 1.114 553 W HN -0.099 nan 8.180 nan 0.000 0.596 554 F N 3.870 123.474 119.950 -0.577 0.000 2.087 554 F HA -0.331 4.104 4.527 -0.153 0.000 0.299 554 F C 2.708 178.480 175.800 -0.048 0.000 1.100 554 F CA 3.469 61.200 58.000 -0.448 0.000 1.226 554 F CB -0.432 38.284 39.000 -0.474 0.000 0.983 554 F HN -0.082 nan 8.300 nan 0.000 0.479 555 K N -0.519 119.936 120.400 0.091 0.000 2.113 555 K HA -0.236 3.993 4.320 -0.153 0.000 0.208 555 K C 1.495 178.102 176.600 0.012 0.000 1.047 555 K CA 1.967 58.286 56.287 0.054 0.000 0.928 555 K CB -0.921 31.630 32.500 0.084 0.000 0.716 555 K HN 0.243 nan 8.250 nan 0.000 0.446 556 D N 1.201 121.640 120.400 0.066 0.000 2.354 556 D HA -0.098 4.450 4.640 -0.153 0.000 0.216 556 D C 1.784 178.104 176.300 0.034 0.000 0.970 556 D CA 0.797 54.840 54.000 0.072 0.000 0.905 556 D CB -0.029 40.850 40.800 0.132 0.000 0.903 556 D HN 0.323 nan 8.370 nan 0.000 0.508 557 L N -0.126 121.072 121.223 -0.042 0.000 2.376 557 L HA 0.010 4.258 4.340 -0.153 0.000 0.219 557 L C 1.544 178.379 176.870 -0.058 0.000 1.133 557 L CA 0.544 55.330 54.840 -0.090 0.000 0.816 557 L CB -0.357 41.517 42.059 -0.310 0.000 0.933 557 L HN 0.069 nan 8.230 nan 0.000 0.449 558 G N 0.962 109.725 108.800 -0.061 0.000 2.246 558 G HA2 -0.276 3.592 3.960 -0.153 0.000 0.273 558 G HA3 -0.276 3.592 3.960 -0.153 0.000 0.273 558 G C 0.005 174.836 174.900 -0.114 0.000 1.055 558 G CA -0.084 44.991 45.100 -0.040 0.000 0.851 558 G HN 0.235 nan 8.290 nan 0.000 0.500 559 L N -0.341 120.769 121.223 -0.190 0.000 2.325 559 L HA 0.746 4.994 4.340 -0.153 0.000 0.279 559 L C 0.616 177.318 176.870 -0.281 0.000 1.054 559 L CA -0.621 54.049 54.840 -0.283 0.000 0.804 559 L CB 1.592 43.466 42.059 -0.309 0.000 1.200 559 L HN 0.485 nan 8.230 nan 0.000 0.436 560 K N 1.976 122.081 120.400 -0.493 0.000 2.556 560 K HA 0.519 4.747 4.320 -0.153 0.000 0.274 560 K C -2.025 174.647 176.600 0.120 0.000 0.966 560 K CA -1.018 55.145 56.287 -0.206 0.000 0.865 560 K CB 2.569 34.857 32.500 -0.353 0.000 1.444 560 K HN 0.560 nan 8.250 nan 0.000 0.433 561 W N 3.117 124.476 121.300 0.098 0.000 3.217 561 W HA 0.318 4.889 4.660 -0.147 0.000 0.323 561 W C -1.154 175.511 176.519 0.244 0.000 1.216 561 W CA -0.868 56.611 57.345 0.224 0.000 1.194 561 W CB 1.673 31.145 29.460 0.021 0.000 1.397 561 W HN 0.728 nan 8.180 nan 0.000 0.537 562 Y N 0.742 121.003 120.300 -0.066 0.000 2.379 562 Y HA 0.490 4.953 4.550 -0.147 0.000 0.337 562 Y C 1.041 177.191 175.900 0.417 0.000 1.238 562 Y CA 0.342 58.475 58.100 0.054 0.000 1.405 562 Y CB 0.151 38.499 38.460 -0.186 0.000 1.310 562 Y HN 0.440 nan 8.280 nan 0.000 0.569 563 G N 1.576 110.653 108.800 0.463 0.000 2.683 563 G HA2 0.058 3.927 3.960 -0.153 0.000 0.213 563 G HA3 0.058 3.927 3.960 -0.153 0.000 0.213 563 G C -0.383 174.849 174.900 0.554 0.000 1.142 563 G CA -0.059 45.386 45.100 0.574 0.000 0.793 563 G HN 0.534 nan 8.290 nan 0.000 0.534 564 L N 2.631 124.127 121.223 0.456 0.000 2.277 564 L HA 0.490 4.738 4.340 -0.153 0.000 0.284 564 L C -2.354 174.629 176.870 0.188 0.000 1.028 564 L CA -2.742 52.256 54.840 0.264 0.000 0.835 564 L CB 1.609 43.766 42.059 0.164 0.000 1.215 564 L HN -0.188 nan 8.230 nan 0.000 0.425 565 P HA 0.363 nan 4.420 nan 0.000 0.293 565 P C -1.385 175.809 177.300 -0.176 0.000 1.313 565 P CA -0.372 62.583 63.100 -0.242 0.000 0.787 565 P CB 1.510 32.689 31.700 -0.869 0.000 0.910 566 A N 4.333 127.048 122.820 -0.175 0.000 2.745 566 A HA 0.347 4.576 4.320 -0.153 0.000 0.301 566 A C -0.310 177.024 177.584 -0.417 0.000 1.188 566 A CA -0.626 51.237 52.037 -0.291 0.000 0.746 566 A CB 0.643 19.490 19.000 -0.254 0.000 1.207 566 A HN 0.295 nan 8.150 nan 0.000 0.432 567 V N 2.766 122.289 119.914 -0.651 0.000 2.540 567 V HA 0.150 4.178 4.120 -0.153 0.000 0.297 567 V C 1.318 176.967 176.094 -0.741 0.000 1.024 567 V CA 1.557 63.427 62.300 -0.717 0.000 1.105 567 V CB 0.975 32.212 31.823 -0.977 0.000 0.938 567 V HN 1.101 nan 8.190 nan 0.000 0.482 568 S N 1.885 117.346 115.700 -0.398 0.000 2.666 568 S HA 0.058 4.436 4.470 -0.153 0.000 0.239 568 S C 0.853 175.376 174.600 -0.129 0.000 1.031 568 S CA -0.033 58.016 58.200 -0.252 0.000 1.015 568 S CB -0.046 63.045 63.200 -0.181 0.000 0.981 568 S HN 0.817 nan 8.310 nan 0.000 0.547 569 N N 1.171 119.795 118.700 -0.127 0.000 2.235 569 N HA 0.293 4.942 4.740 -0.153 0.000 0.209 569 N C 0.060 175.570 175.510 0.000 0.000 1.122 569 N CA -0.262 52.745 53.050 -0.072 0.000 0.845 569 N CB -0.282 38.141 38.487 -0.107 0.000 1.004 569 N HN 0.386 nan 8.380 nan 0.000 0.499 570 M N 0.297 119.926 119.600 0.048 0.000 2.371 570 M HA 0.362 4.750 4.480 -0.153 0.000 0.301 570 M C -0.473 175.940 176.300 0.188 0.000 1.173 570 M CA -0.870 54.514 55.300 0.140 0.000 1.020 570 M CB 1.863 34.590 32.600 0.211 0.000 1.490 570 M HN 0.020 nan 8.290 nan 0.000 0.485 571 L N 2.259 123.588 121.223 0.177 0.000 2.313 571 L HA 0.501 4.749 4.340 -0.153 0.000 0.283 571 L C -1.440 175.512 176.870 0.136 0.000 1.013 571 L CA -0.979 53.950 54.840 0.148 0.000 0.816 571 L CB 1.310 43.411 42.059 0.070 0.000 1.236 571 L HN 0.537 nan 8.230 nan 0.000 0.419 572 L N 4.957 126.263 121.223 0.138 0.000 2.276 572 L HA 0.415 4.663 4.340 -0.153 0.000 0.286 572 L C -0.393 176.484 176.870 0.013 0.000 1.061 572 L CA 0.337 55.136 54.840 -0.069 0.000 0.807 572 L CB 1.275 43.280 42.059 -0.089 0.000 1.177 572 L HN 0.714 nan 8.230 nan 0.000 0.429 573 E N 5.812 125.935 120.200 -0.129 0.000 2.155 573 E HA 0.521 4.780 4.350 -0.153 0.000 0.264 573 E C -1.494 175.018 176.600 -0.148 0.000 0.886 573 E CA -0.453 55.893 56.400 -0.090 0.000 0.752 573 E CB 0.925 30.565 29.700 -0.099 0.000 1.133 573 E HN 0.710 nan 8.360 nan 0.000 0.414 574 I N 3.677 124.172 120.570 -0.125 0.000 2.466 574 I HA 0.335 4.413 4.170 -0.153 0.000 0.289 574 I C 0.764 176.652 176.117 -0.381 0.000 1.026 574 I CA -0.829 60.261 61.300 -0.349 0.000 1.078 574 I CB 2.054 39.835 38.000 -0.366 0.000 1.249 574 I HN 0.887 nan 8.210 nan 0.000 0.429 575 G N 4.297 112.816 108.800 -0.469 0.000 2.422 575 G HA2 -0.134 3.734 3.960 -0.153 0.000 0.301 575 G HA3 -0.134 3.734 3.960 -0.153 0.000 0.301 575 G C 1.060 175.996 174.900 0.060 0.000 0.981 575 G CA 0.950 45.992 45.100 -0.097 0.000 0.994 575 G HN 1.520 nan 8.290 nan 0.000 0.514 576 G N -1.854 106.935 108.800 -0.018 0.000 2.284 576 G HA2 -0.266 3.603 3.960 -0.153 0.000 0.247 576 G HA3 -0.266 3.603 3.960 -0.153 0.000 0.247 576 G C 0.627 175.486 174.900 -0.069 0.000 1.012 576 G CA 0.495 45.596 45.100 0.001 0.000 0.618 576 G HN 1.313 nan 8.290 nan 0.000 0.521 577 L N 0.939 122.069 121.223 -0.155 0.000 2.439 577 L HA 0.532 4.780 4.340 -0.153 0.000 0.269 577 L C 0.405 177.048 176.870 -0.378 0.000 1.179 577 L CA -0.064 54.571 54.840 -0.341 0.000 0.828 577 L CB 0.687 42.434 42.059 -0.519 0.000 1.106 577 L HN 0.220 nan 8.230 nan 0.000 0.467 578 E N 2.427 122.332 120.200 -0.491 0.000 2.185 578 E HA 0.344 4.602 4.350 -0.153 0.000 0.261 578 E C -1.481 174.820 176.600 -0.498 0.000 0.879 578 E CA -0.362 55.825 56.400 -0.354 0.000 0.756 578 E CB 1.431 31.023 29.700 -0.179 0.000 1.152 578 E HN 0.271 nan 8.360 nan 0.000 0.416 579 F N 2.041 121.954 119.950 -0.061 0.000 2.303 579 F HA 0.097 4.530 4.527 -0.156 0.000 0.368 579 F C 1.594 177.415 175.800 0.036 0.000 1.105 579 F CA -0.525 57.462 58.000 -0.023 0.000 1.153 579 F CB 1.022 39.990 39.000 -0.054 0.000 1.362 579 F HN 0.422 nan 8.300 nan 0.000 0.511 580 S N 1.332 117.123 115.700 0.151 0.000 2.474 580 S HA 0.158 4.537 4.470 -0.153 0.000 0.235 580 S C 0.835 175.544 174.600 0.181 0.000 0.997 580 S CA 0.356 58.638 58.200 0.135 0.000 0.949 580 S CB -0.003 63.252 63.200 0.092 0.000 0.766 580 S HN 0.495 nan 8.310 nan 0.000 0.517 581 A N 0.857 123.837 122.820 0.265 0.000 2.409 581 A HA 0.589 4.817 4.320 -0.153 0.000 0.300 581 A C -0.096 177.729 177.584 0.401 0.000 1.273 581 A CA -0.606 51.619 52.037 0.314 0.000 0.774 581 A CB 0.252 19.445 19.000 0.321 0.000 1.144 581 A HN 1.004 nan 8.150 nan 0.000 0.472 582 C N 0.857 120.338 119.300 0.302 0.000 3.327 582 C HA 0.460 4.829 4.460 -0.153 0.000 0.192 582 C C -2.599 172.535 174.990 0.241 0.000 1.603 582 C CA -1.829 57.342 59.018 0.254 0.000 1.222 582 C CB -0.299 27.610 27.740 0.282 0.000 1.981 582 C HN 0.585 nan 8.230 nan 0.000 0.563 583 P HA 0.221 nan 4.420 nan 0.000 0.264 583 P C -0.573 176.744 177.300 0.028 0.000 1.183 583 P CA 1.143 64.201 63.100 -0.070 0.000 0.763 583 P CB 0.393 32.026 31.700 -0.112 0.000 0.807 584 F N 0.072 119.968 119.950 -0.091 0.000 2.603 584 F HA 0.790 5.226 4.527 -0.150 0.000 0.317 584 F C -0.626 175.088 175.800 -0.142 0.000 1.066 584 F CA -1.226 56.728 58.000 -0.076 0.000 0.941 584 F CB 1.613 40.445 39.000 -0.280 0.000 1.291 584 F HN 0.423 nan 8.300 nan 0.000 0.472 585 S N 0.017 115.806 115.700 0.148 0.000 2.579 585 S HA 0.946 5.324 4.470 -0.153 0.000 0.272 585 S C -0.772 173.772 174.600 -0.093 0.000 1.141 585 S CA -0.170 58.038 58.200 0.012 0.000 0.843 585 S CB 1.485 64.762 63.200 0.128 0.000 1.122 585 S HN 1.526 nan 8.310 nan 0.000 0.468 586 G N -0.114 108.582 108.800 -0.173 0.000 3.418 586 G HA2 0.722 4.590 3.960 -0.153 0.000 0.179 586 G HA3 0.722 4.590 3.960 -0.153 0.000 0.179 586 G C -1.675 173.187 174.900 -0.064 0.000 1.212 586 G CA -0.180 44.732 45.100 -0.314 0.000 0.935 586 G HN 1.274 nan 8.290 nan 0.000 0.716 587 W N -1.183 120.107 121.300 -0.018 0.000 3.167 587 W HA 0.780 5.348 4.660 -0.154 0.000 0.324 587 W C -1.428 175.083 176.519 -0.014 0.000 1.230 587 W CA -2.354 54.993 57.345 0.003 0.000 1.184 587 W CB 0.205 29.714 29.460 0.083 0.000 1.414 587 W HN 0.499 nan 8.180 nan 0.000 0.551 588 Y N 2.812 123.292 120.300 0.299 0.000 2.550 588 Y HA 0.171 4.629 4.550 -0.153 0.000 0.343 588 Y C 0.990 176.951 175.900 0.101 0.000 1.245 588 Y CA -0.201 57.957 58.100 0.097 0.000 1.462 588 Y CB 0.916 39.320 38.460 -0.094 0.000 1.340 588 Y HN 0.483 nan 8.280 nan 0.000 0.604 589 M N 2.342 122.093 119.600 0.251 0.000 2.205 589 M HA 0.348 4.736 4.480 -0.153 0.000 0.344 589 M C 1.046 177.334 176.300 -0.019 0.000 1.085 589 M CA -0.130 55.243 55.300 0.121 0.000 1.001 589 M CB 1.382 34.033 32.600 0.085 0.000 1.626 589 M HN 0.855 nan 8.290 nan 0.000 0.442 590 G N 1.780 110.532 108.800 -0.081 0.000 2.624 590 G HA2 -0.354 3.514 3.960 -0.153 0.000 0.221 590 G HA3 -0.354 3.514 3.960 -0.153 0.000 0.221 590 G C 1.165 175.899 174.900 -0.276 0.000 1.169 590 G CA 2.005 46.977 45.100 -0.214 0.000 0.771 590 G HN 0.903 nan 8.290 nan 0.000 0.598 591 T N -0.739 113.696 114.554 -0.198 0.000 2.778 591 T HA -0.115 4.143 4.350 -0.153 0.000 0.269 591 T C 1.953 176.468 174.700 -0.308 0.000 1.050 591 T CA 1.802 63.738 62.100 -0.273 0.000 1.137 591 T CB -0.402 68.280 68.868 -0.310 0.000 0.860 591 T HN 0.564 nan 8.240 nan 0.000 0.468 592 E N 0.853 120.889 120.200 -0.273 0.000 2.118 592 E HA -0.076 4.182 4.350 -0.153 0.000 0.195 592 E C 2.085 178.373 176.600 -0.519 0.000 0.992 592 E CA 1.553 57.792 56.400 -0.269 0.000 0.804 592 E CB -0.323 29.355 29.700 -0.037 0.000 0.741 592 E HN 0.640 nan 8.360 nan 0.000 0.458 593 I N -0.147 119.938 120.570 -0.808 0.000 2.499 593 I HA -0.018 4.060 4.170 -0.153 0.000 0.243 593 I C 2.594 178.066 176.117 -1.074 0.000 1.085 593 I CA 0.798 61.335 61.300 -1.273 0.000 1.422 593 I CB -0.521 36.545 38.000 -1.557 0.000 1.165 593 I HN 0.080 nan 8.210 nan 0.000 0.440 594 G N 0.716 109.094 108.800 -0.704 0.000 2.432 594 G HA2 -0.121 3.747 3.960 -0.153 0.000 0.219 594 G HA3 -0.121 3.747 3.960 -0.153 0.000 0.219 594 G C 1.586 176.369 174.900 -0.193 0.000 1.135 594 G CA 1.012 45.898 45.100 -0.357 0.000 0.767 594 G HN 0.223 nan 8.290 nan 0.000 0.550 595 V N 0.031 119.794 119.914 -0.252 0.000 2.490 595 V HA 0.086 4.114 4.120 -0.153 0.000 0.238 595 V C 2.772 178.774 176.094 -0.153 0.000 1.056 595 V CA 0.884 63.081 62.300 -0.173 0.000 1.075 595 V CB -0.229 31.468 31.823 -0.210 0.000 0.746 595 V HN 0.107 nan 8.190 nan 0.000 0.479 596 R N 0.701 121.074 120.500 -0.213 0.000 2.051 596 R HA -0.025 4.224 4.340 -0.153 0.000 0.225 596 R C 1.981 178.204 176.300 -0.130 0.000 1.155 596 R CA 1.492 57.495 56.100 -0.162 0.000 0.945 596 R CB -1.166 29.028 30.300 -0.177 0.000 0.840 596 R HN 0.470 nan 8.270 nan 0.000 0.432 597 D N 0.199 120.428 120.400 -0.285 0.000 2.123 597 D HA -0.162 4.386 4.640 -0.153 0.000 0.196 597 D C 2.085 178.401 176.300 0.026 0.000 0.992 597 D CA 1.322 55.162 54.000 -0.267 0.000 0.833 597 D CB -0.213 39.996 40.800 -0.985 0.000 0.954 597 D HN 0.376 nan 8.370 nan 0.000 0.455 598 Y N -0.153 120.036 120.300 -0.184 0.000 2.262 598 Y HA -0.047 4.411 4.550 -0.154 0.000 0.295 598 Y C 2.497 178.433 175.900 0.060 0.000 1.121 598 Y CA 0.253 58.338 58.100 -0.025 0.000 1.144 598 Y CB 0.171 38.594 38.460 -0.063 0.000 1.043 598 Y HN 0.002 nan 8.280 nan 0.000 0.528 599 C N -0.397 119.009 119.300 0.178 0.000 2.799 599 C HA 0.113 4.482 4.460 -0.153 0.000 0.267 599 C C 0.218 175.250 174.990 0.070 0.000 1.257 599 C CA -0.675 58.412 59.018 0.115 0.000 1.702 599 C CB -1.135 26.648 27.740 0.072 0.000 1.934 599 C HN 0.255 nan 8.230 nan 0.000 0.594 600 D N 1.862 122.298 120.400 0.060 0.000 2.458 600 D HA 0.035 4.584 4.640 -0.153 0.000 0.243 600 D C 1.156 177.493 176.300 0.062 0.000 1.146 600 D CA 0.360 54.383 54.000 0.039 0.000 0.877 600 D CB 0.466 41.286 40.800 0.033 0.000 1.176 600 D HN 0.183 nan 8.370 nan 0.000 0.461 601 N N 0.790 119.516 118.700 0.043 0.000 2.137 601 N HA -0.171 4.478 4.740 -0.153 0.000 0.190 601 N C 1.312 176.850 175.510 0.047 0.000 1.017 601 N CA 1.020 54.098 53.050 0.048 0.000 0.859 601 N CB -0.123 38.385 38.487 0.035 0.000 1.002 601 N HN 0.410 nan 8.380 nan 0.000 0.428 602 S N -0.272 115.454 115.700 0.043 0.000 2.671 602 S HA 0.229 4.607 4.470 -0.153 0.000 0.220 602 S C 1.083 175.715 174.600 0.053 0.000 0.951 602 S CA -0.264 57.960 58.200 0.040 0.000 0.932 602 S CB 0.569 63.791 63.200 0.038 0.000 0.777 602 S HN 0.025 nan 8.310 nan 0.000 0.508 603 R N 0.303 120.852 120.500 0.083 0.000 2.647 603 R HA 0.390 4.638 4.340 -0.153 0.000 0.124 603 R C 0.607 176.972 176.300 0.108 0.000 1.294 603 R CA -0.500 55.684 56.100 0.142 0.000 1.060 603 R CB -1.112 29.324 30.300 0.227 0.000 1.282 603 R HN 0.302 nan 8.270 nan 0.000 0.430 604 Y N 1.746 122.133 120.300 0.144 0.000 2.616 604 Y HA -0.040 4.418 4.550 -0.154 0.000 0.296 604 Y C 0.485 176.440 175.900 0.092 0.000 1.154 604 Y CA 0.361 58.538 58.100 0.128 0.000 1.325 604 Y CB -0.747 37.834 38.460 0.201 0.000 1.007 604 Y HN 0.484 nan 8.280 nan 0.000 0.542 605 N N 1.375 120.192 118.700 0.196 0.000 2.777 605 N HA -0.241 4.408 4.740 -0.153 0.000 0.290 605 N C 0.339 175.933 175.510 0.140 0.000 1.040 605 N CA 0.829 53.962 53.050 0.139 0.000 0.819 605 N CB -0.979 37.560 38.487 0.088 0.000 0.952 605 N HN 0.655 nan 8.380 nan 0.000 0.584 606 I N -1.791 118.875 120.570 0.159 0.000 4.018 606 I HA 0.140 4.219 4.170 -0.153 0.000 0.337 606 I C 1.420 177.636 176.117 0.164 0.000 1.327 606 I CA -0.538 60.843 61.300 0.134 0.000 1.100 606 I CB -0.059 37.988 38.000 0.078 0.000 1.025 606 I HN 0.215 nan 8.210 nan 0.000 0.396 607 L N 1.299 122.636 121.223 0.189 0.000 1.990 607 L HA -0.220 4.029 4.340 -0.153 0.000 0.213 607 L C 2.669 179.742 176.870 0.338 0.000 1.072 607 L CA 2.036 57.027 54.840 0.253 0.000 0.755 607 L CB -0.592 41.591 42.059 0.207 0.000 0.889 607 L HN 0.366 nan 8.230 nan 0.000 0.432 608 E N -0.172 120.213 120.200 0.308 0.000 2.049 608 E HA -0.285 3.973 4.350 -0.153 0.000 0.198 608 E C 2.034 178.690 176.600 0.094 0.000 1.007 608 E CA 1.826 58.349 56.400 0.205 0.000 0.809 608 E CB -0.127 29.644 29.700 0.120 0.000 0.749 608 E HN 0.542 nan 8.360 nan 0.000 0.450 609 E N 0.200 120.456 120.200 0.093 0.000 2.049 609 E HA -0.211 4.048 4.350 -0.153 0.000 0.198 609 E C 2.192 178.840 176.600 0.080 0.000 1.007 609 E CA 1.704 58.138 56.400 0.056 0.000 0.809 609 E CB -0.142 29.596 29.700 0.064 0.000 0.749 609 E HN 0.076 nan 8.360 nan 0.000 0.450 610 V N 1.181 121.209 119.914 0.189 0.000 2.490 610 V HA -0.269 3.759 4.120 -0.153 0.000 0.250 610 V C 2.224 178.467 176.094 0.249 0.000 1.061 610 V CA 1.687 64.189 62.300 0.336 0.000 1.064 610 V CB -0.832 31.263 31.823 0.453 0.000 0.670 610 V HN 0.349 nan 8.190 nan 0.000 0.461 611 A N 0.105 123.047 122.820 0.203 0.000 1.873 611 A HA -0.208 4.020 4.320 -0.153 0.000 0.215 611 A C 2.319 179.859 177.584 -0.073 0.000 1.186 611 A CA 1.877 53.999 52.037 0.142 0.000 0.616 611 A CB -0.417 18.680 19.000 0.161 0.000 0.823 611 A HN 0.523 nan 8.150 nan 0.000 0.442 612 K N -0.013 120.305 120.400 -0.137 0.000 2.009 612 K HA -0.150 4.078 4.320 -0.153 0.000 0.210 612 K C 1.897 178.316 176.600 -0.301 0.000 1.049 612 K CA 1.735 57.897 56.287 -0.210 0.000 0.929 612 K CB -0.218 32.177 32.500 -0.175 0.000 0.714 612 K HN 0.371 nan 8.250 nan 0.000 0.440 613 K N 0.194 120.347 120.400 -0.412 0.000 2.442 613 K HA -0.030 4.198 4.320 -0.153 0.000 0.198 613 K C 1.667 177.658 176.600 -1.015 0.000 1.042 613 K CA 0.859 56.638 56.287 -0.847 0.000 0.958 613 K CB 0.044 31.766 32.500 -1.296 0.000 0.766 613 K HN 0.214 nan 8.250 nan 0.000 0.474 614 M N -0.008 119.279 119.600 -0.522 0.000 2.428 614 M HA 0.001 4.389 4.480 -0.153 0.000 0.239 614 M C -0.428 175.728 176.300 -0.240 0.000 1.121 614 M CA 0.101 55.208 55.300 -0.322 0.000 1.019 614 M CB 0.145 32.747 32.600 0.003 0.000 1.485 614 M HN 0.001 nan 8.290 nan 0.000 0.484 615 D N 2.089 122.338 120.400 -0.252 0.000 2.812 615 D HA -0.155 4.393 4.640 -0.153 0.000 0.237 615 D C -1.329 174.896 176.300 -0.125 0.000 1.162 615 D CA 0.524 54.410 54.000 -0.191 0.000 0.740 615 D CB -0.684 40.004 40.800 -0.187 0.000 1.000 615 D HN 0.287 nan 8.370 nan 0.000 0.416 616 L N 0.915 122.068 121.223 -0.116 0.000 2.334 616 L HA 0.426 4.674 4.340 -0.153 0.000 0.273 616 L C 0.558 177.341 176.870 -0.145 0.000 1.013 616 L CA -1.199 53.606 54.840 -0.059 0.000 0.816 616 L CB 1.487 43.581 42.059 0.057 0.000 1.278 616 L HN 0.058 nan 8.230 nan 0.000 0.431 617 D N 2.687 123.036 120.400 -0.084 0.000 2.357 617 D HA 0.081 4.630 4.640 -0.153 0.000 0.265 617 D C 0.544 176.695 176.300 -0.248 0.000 1.334 617 D CA 0.368 54.295 54.000 -0.122 0.000 0.984 617 D CB 0.620 41.401 40.800 -0.031 0.000 1.077 617 D HN 0.381 nan 8.370 nan 0.000 0.514 618 M N 2.589 121.875 119.600 -0.522 0.000 2.568 618 M HA 0.144 4.532 4.480 -0.153 0.000 0.226 618 M C 1.712 177.800 176.300 -0.354 0.000 1.148 618 M CA -0.076 54.617 55.300 -1.013 0.000 1.007 618 M CB 0.312 32.123 32.600 -1.314 0.000 1.651 618 M HN 0.278 nan 8.290 nan 0.000 0.488 619 R N 1.778 122.187 120.500 -0.151 0.000 2.062 619 R HA -0.043 4.206 4.340 -0.153 0.000 0.231 619 R C 0.330 176.671 176.300 0.067 0.000 1.136 619 R CA 1.048 57.126 56.100 -0.036 0.000 0.948 619 R CB -0.118 30.163 30.300 -0.030 0.000 0.845 619 R HN 0.371 nan 8.270 nan 0.000 0.430 620 K N 0.398 120.868 120.400 0.118 0.000 2.244 620 K HA 0.233 4.462 4.320 -0.153 0.000 0.260 620 K C 0.584 177.342 176.600 0.263 0.000 0.951 620 K CA -0.286 56.094 56.287 0.156 0.000 0.826 620 K CB 1.844 34.404 32.500 0.100 0.000 1.108 620 K HN -0.093 nan 8.250 nan 0.000 0.433 621 T N -1.585 113.095 114.554 0.210 0.000 2.881 621 T HA -0.219 4.039 4.350 -0.153 0.000 0.270 621 T C 1.777 176.513 174.700 0.060 0.000 1.068 621 T CA 1.573 63.753 62.100 0.133 0.000 1.131 621 T CB -0.524 68.372 68.868 0.047 0.000 0.871 621 T HN 0.647 nan 8.240 nan 0.000 0.479 622 S N 1.924 117.669 115.700 0.075 0.000 2.547 622 S HA -0.045 4.334 4.470 -0.153 0.000 0.235 622 S C 2.069 176.709 174.600 0.067 0.000 0.980 622 S CA 0.730 58.960 58.200 0.050 0.000 0.941 622 S CB -0.813 62.414 63.200 0.044 0.000 0.763 622 S HN 0.779 nan 8.310 nan 0.000 0.532 623 S N 1.602 117.378 115.700 0.125 0.000 2.562 623 S HA 0.250 4.628 4.470 -0.153 0.000 0.221 623 S C 0.909 175.586 174.600 0.128 0.000 0.975 623 S CA 0.066 58.350 58.200 0.141 0.000 0.918 623 S CB -0.975 62.344 63.200 0.199 0.000 0.772 623 S HN 0.605 nan 8.310 nan 0.000 0.531 624 L N 0.942 122.200 121.223 0.058 0.000 3.717 624 L HA -0.183 4.065 4.340 -0.153 0.000 0.414 624 L C 1.665 178.528 176.870 -0.012 0.000 1.228 624 L CA 0.641 55.454 54.840 -0.044 0.000 0.918 624 L CB -2.459 39.592 42.059 -0.014 0.000 1.865 624 L HN 0.714 nan 8.230 nan 0.000 0.922 625 W N -0.007 121.314 121.300 0.033 0.000 2.358 625 W HA -0.150 4.418 4.660 -0.153 0.000 0.303 625 W C 1.783 178.336 176.519 0.056 0.000 1.208 625 W CA 1.370 58.741 57.345 0.043 0.000 1.274 625 W CB -0.812 28.667 29.460 0.033 0.000 1.138 625 W HN 0.256 nan 8.180 nan 0.000 0.515 626 K N 1.055 121.010 120.400 -0.742 0.000 2.074 626 K HA -0.200 4.028 4.320 -0.153 0.000 0.209 626 K C 1.519 178.003 176.600 -0.193 0.000 1.048 626 K CA 2.537 58.467 56.287 -0.596 0.000 0.926 626 K CB -0.397 31.572 32.500 -0.884 0.000 0.713 626 K HN 0.100 nan 8.250 nan 0.000 0.444 627 D N 0.431 120.727 120.400 -0.174 0.000 2.117 627 D HA -0.145 4.403 4.640 -0.153 0.000 0.197 627 D C 2.041 178.350 176.300 0.016 0.000 0.987 627 D CA 1.060 55.018 54.000 -0.071 0.000 0.829 627 D CB -0.008 40.752 40.800 -0.066 0.000 0.961 627 D HN 0.208 nan 8.370 nan 0.000 0.460 628 Q N 0.218 120.057 119.800 0.065 0.000 2.020 628 Q HA -0.124 4.124 4.340 -0.153 0.000 0.202 628 Q C 2.351 178.456 176.000 0.176 0.000 0.982 628 Q CA 1.374 57.254 55.803 0.128 0.000 0.838 628 Q CB -0.225 28.612 28.738 0.165 0.000 0.899 628 Q HN 0.299 nan 8.270 nan 0.000 0.423 629 A N 1.028 123.981 122.820 0.222 0.000 1.883 629 A HA -0.212 4.016 4.320 -0.153 0.000 0.217 629 A C 2.080 179.795 177.584 0.219 0.000 1.186 629 A CA 1.394 53.602 52.037 0.285 0.000 0.624 629 A CB -0.826 18.378 19.000 0.341 0.000 0.822 629 A HN 0.369 nan 8.150 nan 0.000 0.444 630 L N 0.228 121.529 121.223 0.131 0.000 2.021 630 L HA -0.191 4.058 4.340 -0.153 0.000 0.215 630 L C 2.397 179.308 176.870 0.068 0.000 1.074 630 L CA 2.364 57.252 54.840 0.079 0.000 0.760 630 L CB -0.641 41.420 42.059 0.004 0.000 0.889 630 L HN 0.188 nan 8.230 nan 0.000 0.433 631 V N -0.272 119.681 119.914 0.065 0.000 2.343 631 V HA -0.239 3.789 4.120 -0.153 0.000 0.247 631 V C 2.648 178.768 176.094 0.042 0.000 1.051 631 V CA 1.852 64.182 62.300 0.050 0.000 1.036 631 V CB -0.824 31.035 31.823 0.060 0.000 0.654 631 V HN 0.466 nan 8.190 nan 0.000 0.451 632 E N 0.200 120.459 120.200 0.097 0.000 2.051 632 E HA -0.147 4.111 4.350 -0.153 0.000 0.192 632 E C 2.207 178.783 176.600 -0.040 0.000 0.991 632 E CA 1.351 57.795 56.400 0.074 0.000 0.799 632 E CB -0.410 29.438 29.700 0.246 0.000 0.748 632 E HN 0.565 nan 8.360 nan 0.000 0.449 633 I N 1.366 122.009 120.570 0.122 0.000 2.248 633 I HA -0.319 3.760 4.170 -0.153 0.000 0.248 633 I C 1.647 177.806 176.117 0.070 0.000 1.107 633 I CA 1.296 62.719 61.300 0.206 0.000 1.373 633 I CB -0.347 37.851 38.000 0.330 0.000 1.055 633 I HN 0.075 nan 8.210 nan 0.000 0.418 634 N N 0.443 119.144 118.700 0.002 0.000 2.376 634 N HA 0.040 4.689 4.740 -0.153 0.000 0.177 634 N C 1.825 177.279 175.510 -0.094 0.000 1.024 634 N CA 0.646 53.664 53.050 -0.053 0.000 0.893 634 N CB 0.056 38.511 38.487 -0.054 0.000 0.980 634 N HN 0.275 nan 8.380 nan 0.000 0.439 635 I N 0.241 120.716 120.570 -0.158 0.000 2.439 635 I HA -0.168 3.910 4.170 -0.153 0.000 0.251 635 I C 2.110 178.022 176.117 -0.341 0.000 1.139 635 I CA 0.506 61.661 61.300 -0.241 0.000 1.438 635 I CB -0.122 37.679 38.000 -0.331 0.000 1.085 635 I HN 0.168 nan 8.210 nan 0.000 0.427 636 A N 0.403 122.941 122.820 -0.470 0.000 1.873 636 A HA -0.129 4.099 4.320 -0.153 0.000 0.215 636 A C 2.391 179.951 177.584 -0.039 0.000 1.186 636 A CA 1.382 53.162 52.037 -0.429 0.000 0.616 636 A CB -0.901 17.644 19.000 -0.758 0.000 0.823 636 A HN 0.190 nan 8.150 nan 0.000 0.442 637 V N 0.393 120.310 119.914 0.006 0.000 2.231 637 V HA -0.319 3.709 4.120 -0.153 0.000 0.248 637 V C 2.613 178.734 176.094 0.046 0.000 1.054 637 V CA 2.260 64.590 62.300 0.050 0.000 1.015 637 V CB -0.894 30.851 31.823 -0.130 0.000 0.638 637 V HN 0.582 nan 8.190 nan 0.000 0.444 638 L N -1.473 119.730 121.223 -0.033 0.000 2.079 638 L HA -0.230 4.019 4.340 -0.153 0.000 0.210 638 L C 2.485 179.394 176.870 0.064 0.000 1.081 638 L CA 2.052 56.888 54.840 -0.007 0.000 0.752 638 L CB -0.739 41.307 42.059 -0.022 0.000 0.896 638 L HN 0.444 nan 8.230 nan 0.000 0.433 639 Y N 0.688 120.945 120.300 -0.071 0.000 2.114 639 Y HA -0.278 4.180 4.550 -0.152 0.000 0.284 639 Y C 2.798 178.694 175.900 -0.006 0.000 1.143 639 Y CA 1.766 59.818 58.100 -0.080 0.000 1.135 639 Y CB -0.360 37.982 38.460 -0.197 0.000 0.980 639 Y HN 0.062 nan 8.280 nan 0.000 0.499 640 S N 0.373 116.038 115.700 -0.059 0.000 2.351 640 S HA -0.201 4.178 4.470 -0.153 0.000 0.220 640 S C 1.821 176.378 174.600 -0.071 0.000 1.035 640 S CA 1.620 59.763 58.200 -0.096 0.000 1.031 640 S CB -0.956 62.309 63.200 0.109 0.000 0.928 640 S HN 0.447 nan 8.310 nan 0.000 0.433 641 F N 2.056 121.949 119.950 -0.095 0.000 2.091 641 F HA -0.201 4.234 4.527 -0.154 0.000 0.299 641 F C 2.707 178.445 175.800 -0.103 0.000 1.103 641 F CA 1.499 59.462 58.000 -0.061 0.000 1.228 641 F CB -0.711 38.278 39.000 -0.018 0.000 0.984 641 F HN 0.268 nan 8.300 nan 0.000 0.477 642 Q N -1.061 118.767 119.800 0.046 0.000 2.224 642 Q HA -0.135 4.113 4.340 -0.153 0.000 0.203 642 Q C 2.331 178.241 176.000 -0.151 0.000 0.970 642 Q CA 1.501 57.273 55.803 -0.051 0.000 0.865 642 Q CB -0.289 28.417 28.738 -0.054 0.000 0.922 642 Q HN 0.300 nan 8.270 nan 0.000 0.445 643 S N 1.019 116.553 115.700 -0.278 0.000 2.371 643 S HA -0.088 4.290 4.470 -0.153 0.000 0.224 643 S C 0.999 175.487 174.600 -0.186 0.000 1.029 643 S CA 1.017 59.033 58.200 -0.306 0.000 0.978 643 S CB -0.025 62.875 63.200 -0.501 0.000 0.833 643 S HN 0.320 nan 8.310 nan 0.000 0.466 644 D N 1.052 121.346 120.400 -0.177 0.000 2.336 644 D HA 0.109 4.658 4.640 -0.153 0.000 0.229 644 D C 0.008 176.237 176.300 -0.117 0.000 1.061 644 D CA 0.196 54.108 54.000 -0.146 0.000 0.875 644 D CB -0.181 40.508 40.800 -0.185 0.000 0.904 644 D HN 0.338 nan 8.370 nan 0.000 0.525 645 K N -0.753 119.587 120.400 -0.100 0.000 3.096 645 K HA -0.144 4.084 4.320 -0.153 0.000 0.266 645 K C -0.746 175.819 176.600 -0.058 0.000 1.043 645 K CA 0.104 56.348 56.287 -0.072 0.000 0.758 645 K CB -1.780 30.680 32.500 -0.067 0.000 1.260 645 K HN 0.035 nan 8.250 nan 0.000 0.481 646 V N 1.100 120.989 119.914 -0.042 0.000 2.435 646 V HA 0.150 4.178 4.120 -0.153 0.000 0.290 646 V C 0.876 177.044 176.094 0.124 0.000 1.030 646 V CA -0.709 61.597 62.300 0.011 0.000 0.881 646 V CB 1.876 33.633 31.823 -0.109 0.000 0.983 646 V HN 0.231 nan 8.190 nan 0.000 0.445 647 T N 6.381 120.976 114.554 0.068 0.000 2.908 647 T HA 0.384 4.642 4.350 -0.153 0.000 0.301 647 T C -0.248 174.524 174.700 0.120 0.000 1.019 647 T CA 0.912 62.987 62.100 -0.041 0.000 1.152 647 T CB -0.024 68.694 68.868 -0.249 0.000 0.966 647 T HN 0.589 nan 8.240 nan 0.000 0.540 648 I N 2.524 123.103 120.570 0.015 0.000 2.828 648 I HA 0.558 4.636 4.170 -0.153 0.000 0.295 648 I C -1.636 174.504 176.117 0.039 0.000 1.459 648 I CA -0.876 60.476 61.300 0.087 0.000 1.015 648 I CB 1.784 39.800 38.000 0.025 0.000 1.345 648 I HN 0.443 nan 8.210 nan 0.000 0.449 649 V N 5.743 125.734 119.914 0.128 0.000 2.588 649 V HA 0.491 4.520 4.120 -0.153 0.000 0.304 649 V C -1.119 175.022 176.094 0.078 0.000 1.042 649 V CA -0.276 62.093 62.300 0.116 0.000 0.877 649 V CB 2.240 34.206 31.823 0.240 0.000 0.996 649 V HN 0.866 nan 8.190 nan 0.000 0.425 650 D N 4.104 124.525 120.400 0.035 0.000 2.344 650 D HA 0.176 4.724 4.640 -0.153 0.000 0.244 650 D C 1.326 177.608 176.300 -0.031 0.000 1.134 650 D CA 0.102 54.102 54.000 0.000 0.000 0.930 650 D CB 0.521 41.287 40.800 -0.057 0.000 1.175 650 D HN 0.736 nan 8.370 nan 0.000 0.437 651 H N 0.645 119.636 119.070 -0.130 0.000 2.457 651 H HA -0.192 4.272 4.556 -0.153 0.000 0.297 651 H C 0.951 176.179 175.328 -0.166 0.000 1.092 651 H CA 1.481 57.420 56.048 -0.181 0.000 1.309 651 H CB -0.622 28.970 29.762 -0.284 0.000 1.382 651 H HN 0.542 nan 8.280 nan 0.000 0.535 652 H N 0.626 119.492 119.070 -0.341 0.000 2.299 652 H HA -0.064 4.400 4.556 -0.153 0.000 0.302 652 H C 2.530 177.832 175.328 -0.043 0.000 1.078 652 H CA 1.472 57.415 56.048 -0.177 0.000 1.323 652 H CB -0.246 29.375 29.762 -0.236 0.000 1.381 652 H HN 0.402 nan 8.280 nan 0.000 0.498 653 S N 0.419 116.168 115.700 0.081 0.000 2.368 653 S HA -0.102 4.277 4.470 -0.153 0.000 0.224 653 S C 2.421 177.088 174.600 0.112 0.000 1.029 653 S CA 1.121 59.373 58.200 0.086 0.000 0.988 653 S CB -0.302 62.938 63.200 0.068 0.000 0.838 653 S HN 0.466 nan 8.310 nan 0.000 0.462 654 A N 1.025 123.912 122.820 0.112 0.000 1.883 654 A HA -0.113 4.115 4.320 -0.153 0.000 0.217 654 A C 2.493 180.175 177.584 0.162 0.000 1.186 654 A CA 2.593 54.718 52.037 0.145 0.000 0.624 654 A CB -1.772 17.305 19.000 0.127 0.000 0.822 654 A HN 0.786 nan 8.150 nan 0.000 0.444 655 T N -1.940 112.693 114.554 0.132 0.000 2.777 655 T HA -0.173 4.085 4.350 -0.153 0.000 0.266 655 T C 1.768 176.594 174.700 0.211 0.000 1.040 655 T CA 1.501 63.700 62.100 0.166 0.000 1.141 655 T CB -0.418 68.518 68.868 0.114 0.000 0.868 655 T HN 0.630 nan 8.240 nan 0.000 0.444 656 E N 1.079 121.378 120.200 0.165 0.000 2.085 656 E HA -0.153 4.105 4.350 -0.153 0.000 0.194 656 E C 2.311 179.001 176.600 0.150 0.000 0.994 656 E CA 1.328 57.816 56.400 0.146 0.000 0.801 656 E CB -0.254 29.513 29.700 0.112 0.000 0.743 656 E HN 0.543 nan 8.360 nan 0.000 0.453 657 S N 0.087 115.886 115.700 0.166 0.000 2.368 657 S HA -0.136 4.242 4.470 -0.153 0.000 0.225 657 S C 1.464 176.187 174.600 0.205 0.000 1.030 657 S CA 1.022 59.322 58.200 0.167 0.000 0.999 657 S CB -0.415 62.890 63.200 0.174 0.000 0.844 657 S HN 0.380 nan 8.310 nan 0.000 0.459 658 F N 2.365 122.386 119.950 0.118 0.000 2.171 658 F HA -0.083 4.353 4.527 -0.153 0.000 0.300 658 F C 1.810 177.710 175.800 0.167 0.000 1.090 658 F CA 0.909 58.998 58.000 0.149 0.000 1.293 658 F CB -0.240 38.827 39.000 0.111 0.000 1.013 658 F HN 0.098 nan 8.300 nan 0.000 0.486 659 I N 0.603 121.247 120.570 0.124 0.000 2.179 659 I HA -0.298 3.780 4.170 -0.153 0.000 0.242 659 I C 2.430 178.528 176.117 -0.032 0.000 1.088 659 I CA 1.486 62.807 61.300 0.036 0.000 1.357 659 I CB -1.392 36.674 38.000 0.111 0.000 1.051 659 I HN 0.202 nan 8.210 nan 0.000 0.409 660 K N 0.205 120.618 120.400 0.021 0.000 2.026 660 K HA -0.277 3.952 4.320 -0.153 0.000 0.208 660 K C 2.368 178.961 176.600 -0.011 0.000 1.048 660 K CA 1.785 58.082 56.287 0.018 0.000 0.929 660 K CB -0.263 32.269 32.500 0.054 0.000 0.713 660 K HN 0.298 nan 8.250 nan 0.000 0.439 661 H N 0.344 119.344 119.070 -0.118 0.000 2.352 661 H HA -0.069 4.395 4.556 -0.152 0.000 0.299 661 H C 1.992 177.188 175.328 -0.219 0.000 1.097 661 H CA 2.294 58.248 56.048 -0.156 0.000 1.311 661 H CB -0.065 29.584 29.762 -0.189 0.000 1.377 661 H HN 0.160 nan 8.280 nan 0.000 0.504 662 M N 0.107 119.430 119.600 -0.461 0.000 2.080 662 M HA -0.180 4.208 4.480 -0.153 0.000 0.260 662 M C 2.139 178.400 176.300 -0.065 0.000 1.068 662 M CA 2.154 57.251 55.300 -0.338 0.000 1.109 662 M CB -0.149 32.298 32.600 -0.254 0.000 1.342 662 M HN 0.475 nan 8.290 nan 0.000 0.405 663 E N -0.079 120.076 120.200 -0.075 0.000 2.110 663 E HA -0.182 4.077 4.350 -0.153 0.000 0.193 663 E C 1.698 178.291 176.600 -0.012 0.000 0.988 663 E CA 0.984 57.374 56.400 -0.017 0.000 0.804 663 E CB -0.257 29.424 29.700 -0.032 0.000 0.745 663 E HN 0.518 nan 8.360 nan 0.000 0.458 664 N N 0.969 119.623 118.700 -0.077 0.000 2.106 664 N HA -0.139 4.510 4.740 -0.153 0.000 0.188 664 N C 1.685 177.132 175.510 -0.106 0.000 1.029 664 N CA 0.898 53.907 53.050 -0.068 0.000 0.848 664 N CB -0.137 38.319 38.487 -0.052 0.000 1.007 664 N HN 0.171 nan 8.380 nan 0.000 0.423 665 E N 0.227 120.279 120.200 -0.246 0.000 2.110 665 E HA -0.134 4.124 4.350 -0.153 0.000 0.193 665 E C 1.873 178.346 176.600 -0.212 0.000 0.988 665 E CA 0.762 56.986 56.400 -0.294 0.000 0.804 665 E CB -0.382 29.017 29.700 -0.503 0.000 0.745 665 E HN 0.494 nan 8.360 nan 0.000 0.458 666 Y N 1.256 121.471 120.300 -0.142 0.000 2.200 666 Y HA -0.168 4.291 4.550 -0.153 0.000 0.290 666 Y C 2.621 178.491 175.900 -0.050 0.000 1.137 666 Y CA 1.916 59.972 58.100 -0.073 0.000 1.163 666 Y CB -0.082 38.344 38.460 -0.056 0.000 0.988 666 Y HN 0.076 nan 8.280 nan 0.000 0.518 667 R N -1.619 118.935 120.500 0.089 0.000 2.193 667 R HA 0.010 4.258 4.340 -0.153 0.000 0.213 667 R C 1.318 177.624 176.300 0.010 0.000 1.055 667 R CA 1.599 57.727 56.100 0.047 0.000 0.995 667 R CB -0.926 29.395 30.300 0.034 0.000 0.893 667 R HN 0.233 nan 8.270 nan 0.000 0.459 668 C N -0.642 118.649 119.300 -0.016 0.000 3.065 668 C HA 0.413 4.781 4.460 -0.153 0.000 0.285 668 C C 1.912 176.877 174.990 -0.041 0.000 1.257 668 C CA -0.418 58.589 59.018 -0.019 0.000 1.691 668 C CB -0.315 27.423 27.740 -0.003 0.000 2.089 668 C HN 0.579 nan 8.230 nan 0.000 0.630 669 R N -0.269 120.181 120.500 -0.083 0.000 2.582 669 R HA 0.265 4.513 4.340 -0.153 0.000 0.285 669 R C 1.303 177.523 176.300 -0.134 0.000 0.940 669 R CA 0.976 57.011 56.100 -0.108 0.000 1.072 669 R CB 0.547 30.757 30.300 -0.149 0.000 1.527 669 R HN 0.351 nan 8.270 nan 0.000 0.538 670 G N -0.012 108.703 108.800 -0.142 0.000 2.157 670 G HA2 -0.121 3.748 3.960 -0.153 0.000 0.239 670 G HA3 -0.121 3.748 3.960 -0.153 0.000 0.239 670 G C 0.170 174.879 174.900 -0.317 0.000 0.982 670 G CA -0.008 45.008 45.100 -0.141 0.000 0.650 670 G HN 0.841 nan 8.290 nan 0.000 0.527 671 G N -2.292 106.135 108.800 -0.621 0.000 2.341 671 G HA2 0.531 4.399 3.960 -0.153 0.000 0.293 671 G HA3 0.531 4.399 3.960 -0.153 0.000 0.293 671 G C -0.886 173.556 174.900 -0.763 0.000 1.298 671 G CA 0.494 44.901 45.100 -1.154 0.000 0.868 671 G HN 1.906 nan 8.290 nan 0.000 0.540 672 C N 2.144 121.118 119.300 -0.543 0.000 3.044 672 C HA 0.636 5.005 4.460 -0.153 0.000 0.382 672 C C -2.550 172.344 174.990 -0.160 0.000 1.071 672 C CA -1.040 57.827 59.018 -0.252 0.000 1.296 672 C CB 0.847 28.460 27.740 -0.211 0.000 1.730 672 C HN 0.718 nan 8.230 nan 0.000 0.513 673 P HA 0.387 nan 4.420 nan 0.000 0.267 673 P C -0.597 176.589 177.300 -0.190 0.000 1.205 673 P CA 0.648 63.329 63.100 -0.699 0.000 0.765 673 P CB 1.060 32.183 31.700 -0.962 0.000 0.828 674 A N 2.461 125.237 122.820 -0.073 0.000 2.488 674 A HA 0.374 4.602 4.320 -0.153 0.000 0.295 674 A C -1.052 176.586 177.584 0.089 0.000 1.045 674 A CA -0.565 51.531 52.037 0.099 0.000 0.703 674 A CB 1.246 20.445 19.000 0.332 0.000 1.271 674 A HN 0.449 nan 8.150 nan 0.000 0.400 675 D N 2.137 122.580 120.400 0.070 0.000 2.456 675 D HA 0.125 4.674 4.640 -0.153 0.000 0.219 675 D C 0.852 177.285 176.300 0.221 0.000 1.126 675 D CA -0.474 53.602 54.000 0.127 0.000 0.890 675 D CB 0.249 41.084 40.800 0.058 0.000 1.025 675 D HN 0.604 nan 8.370 nan 0.000 0.511 676 W N 3.808 125.141 121.300 0.054 0.000 2.305 676 W HA -0.295 4.274 4.660 -0.153 0.000 0.308 676 W C 1.722 178.272 176.519 0.051 0.000 1.226 676 W CA 1.286 58.651 57.345 0.034 0.000 1.253 676 W CB 0.021 29.480 29.460 -0.000 0.000 1.146 676 W HN 0.300 nan 8.180 nan 0.000 0.507 677 V N -0.649 119.564 119.914 0.499 0.000 2.469 677 V HA -0.317 3.711 4.120 -0.153 0.000 0.251 677 V C 1.519 177.741 176.094 0.213 0.000 1.064 677 V CA 2.086 64.622 62.300 0.393 0.000 1.066 677 V CB -0.916 31.135 31.823 0.379 0.000 0.667 677 V HN 0.320 nan 8.190 nan 0.000 0.461 678 W N -1.414 119.880 121.300 -0.011 0.000 2.762 678 W HA 0.247 4.814 4.660 -0.154 0.000 0.265 678 W C 2.158 178.578 176.519 -0.166 0.000 1.263 678 W CA -0.076 57.229 57.345 -0.066 0.000 1.411 678 W CB -0.024 29.417 29.460 -0.032 0.000 1.065 678 W HN 0.073 nan 8.180 nan 0.000 0.609 679 I N -0.046 120.501 120.570 -0.038 0.000 2.286 679 I HA -0.095 3.984 4.170 -0.153 0.000 0.245 679 I C 0.698 176.617 176.117 -0.330 0.000 1.104 679 I CA 0.842 61.987 61.300 -0.258 0.000 1.397 679 I CB -1.642 36.129 38.000 -0.381 0.000 1.072 679 I HN -0.420 nan 8.210 nan 0.000 0.417 680 V N 3.923 123.551 119.914 -0.476 0.000 2.479 680 V HA 0.066 4.095 4.120 -0.153 0.000 0.281 680 V C -1.885 174.020 176.094 -0.314 0.000 1.031 680 V CA -1.023 60.972 62.300 -0.508 0.000 1.038 680 V CB -0.018 31.251 31.823 -0.923 0.000 0.981 680 V HN 0.133 nan 8.190 nan 0.000 0.478 681 P HA 0.119 nan 4.420 nan 0.000 0.268 681 P C -2.041 175.117 177.300 -0.237 0.000 1.208 681 P CA -0.920 62.044 63.100 -0.227 0.000 0.777 681 P CB 0.014 31.586 31.700 -0.214 0.000 0.875 682 P HA -0.019 nan 4.420 nan 0.000 0.234 682 P C 0.151 177.326 177.300 -0.208 0.000 1.167 682 P CA 1.287 64.256 63.100 -0.218 0.000 0.763 682 P CB -0.088 31.476 31.700 -0.226 0.000 0.835 683 M N -6.143 113.295 119.600 -0.269 0.000 2.575 683 M HA 0.535 4.923 4.480 -0.153 0.000 0.284 683 M C -0.264 175.896 176.300 -0.232 0.000 1.253 683 M CA -0.747 54.406 55.300 -0.244 0.000 0.861 683 M CB 1.919 34.349 32.600 -0.283 0.000 1.733 683 M HN -0.396 nan 8.290 nan 0.000 0.462 684 S N 0.392 116.014 115.700 -0.131 0.000 3.477 684 S HA -0.198 4.180 4.470 -0.153 0.000 0.357 684 S C 1.151 175.711 174.600 -0.068 0.000 1.083 684 S CA 0.960 59.127 58.200 -0.055 0.000 1.042 684 S CB -2.042 61.194 63.200 0.062 0.000 0.911 684 S HN 1.229 nan 8.310 nan 0.000 0.490 685 G N 2.365 111.097 108.800 -0.114 0.000 2.766 685 G HA2 -0.387 3.482 3.960 -0.153 0.000 0.222 685 G HA3 -0.387 3.482 3.960 -0.153 0.000 0.222 685 G C 1.473 176.251 174.900 -0.202 0.000 1.225 685 G CA 1.819 46.858 45.100 -0.101 0.000 0.784 685 G HN 1.352 nan 8.290 nan 0.000 0.631 686 S N 0.792 116.114 115.700 -0.631 0.000 2.547 686 S HA 0.026 4.404 4.470 -0.153 0.000 0.235 686 S C 2.173 176.727 174.600 -0.078 0.000 0.980 686 S CA 1.091 58.776 58.200 -0.859 0.000 0.941 686 S CB -0.433 62.054 63.200 -1.188 0.000 0.763 686 S HN 0.809 nan 8.310 nan 0.000 0.532 687 I N 0.414 120.990 120.570 0.010 0.000 3.793 687 I HA 0.201 4.279 4.170 -0.153 0.000 0.315 687 I C 0.518 176.772 176.117 0.229 0.000 1.275 687 I CA -0.125 61.263 61.300 0.146 0.000 1.214 687 I CB -0.672 37.413 38.000 0.141 0.000 1.018 687 I HN 0.230 nan 8.210 nan 0.000 0.439 688 T N -1.023 113.654 114.554 0.205 0.000 2.907 688 T HA 0.414 4.672 4.350 -0.153 0.000 0.284 688 T C -1.376 173.489 174.700 0.275 0.000 1.004 688 T CA -1.839 60.393 62.100 0.220 0.000 1.063 688 T CB 1.523 70.466 68.868 0.125 0.000 0.992 688 T HN -0.055 nan 8.240 nan 0.000 0.483 689 P HA -0.106 nan 4.420 nan 0.000 0.218 689 P C 1.809 179.301 177.300 0.319 0.000 1.149 689 P CA 1.136 64.424 63.100 0.314 0.000 0.817 689 P CB -0.348 31.486 31.700 0.222 0.000 0.785 690 V N -3.727 116.318 119.914 0.218 0.000 2.720 690 V HA -0.201 3.827 4.120 -0.153 0.000 0.256 690 V C 2.381 178.523 176.094 0.081 0.000 1.082 690 V CA 1.262 63.651 62.300 0.150 0.000 1.101 690 V CB -2.274 29.563 31.823 0.023 0.000 0.693 690 V HN -0.112 nan 8.190 nan 0.000 0.479 691 F N 1.852 121.758 119.950 -0.074 0.000 2.134 691 F HA -0.148 4.287 4.527 -0.153 0.000 0.299 691 F C 2.446 178.352 175.800 0.177 0.000 1.097 691 F CA 2.181 60.139 58.000 -0.071 0.000 1.264 691 F CB -0.263 38.568 39.000 -0.282 0.000 1.001 691 F HN 0.277 nan 8.300 nan 0.000 0.479 692 H N -0.838 118.536 119.070 0.507 0.000 2.533 692 H HA 0.107 4.571 4.556 -0.153 0.000 0.271 692 H C 0.193 175.750 175.328 0.381 0.000 1.000 692 H CA 0.188 56.494 56.048 0.430 0.000 1.149 692 H CB -0.230 29.779 29.762 0.410 0.000 1.375 692 H HN 0.261 nan 8.280 nan 0.000 0.582 693 Q N 2.029 122.091 119.800 0.436 0.000 2.368 693 Q HA 0.152 4.400 4.340 -0.153 0.000 0.256 693 Q C -0.577 175.651 176.000 0.380 0.000 0.980 693 Q CA -0.428 55.591 55.803 0.359 0.000 0.887 693 Q CB 0.689 29.607 28.738 0.301 0.000 1.221 693 Q HN 0.237 nan 8.270 nan 0.000 0.458 694 E N 3.572 123.946 120.200 0.289 0.000 2.392 694 E HA 0.192 4.450 4.350 -0.153 0.000 0.264 694 E C -0.515 176.222 176.600 0.227 0.000 1.024 694 E CA 0.430 56.960 56.400 0.215 0.000 0.903 694 E CB 0.743 30.553 29.700 0.183 0.000 0.963 694 E HN 0.597 nan 8.360 nan 0.000 0.432 695 M N 2.662 122.401 119.600 0.232 0.000 2.446 695 M HA 0.361 4.749 4.480 -0.153 0.000 0.294 695 M C -1.061 175.355 176.300 0.193 0.000 1.158 695 M CA -0.595 54.859 55.300 0.258 0.000 0.899 695 M CB 1.790 34.597 32.600 0.344 0.000 1.687 695 M HN 0.228 nan 8.290 nan 0.000 0.455 696 L N 2.276 123.624 121.223 0.210 0.000 2.282 696 L HA 0.491 4.739 4.340 -0.153 0.000 0.288 696 L C -0.358 176.589 176.870 0.127 0.000 1.033 696 L CA -0.363 54.598 54.840 0.201 0.000 0.807 696 L CB 1.319 43.552 42.059 0.290 0.000 1.209 696 L HN 0.726 nan 8.230 nan 0.000 0.423 697 N N 3.117 121.883 118.700 0.109 0.000 2.400 697 N HA 0.557 5.205 4.740 -0.153 0.000 0.288 697 N C -1.704 173.868 175.510 0.103 0.000 1.024 697 N CA -0.421 52.622 53.050 -0.011 0.000 0.894 697 N CB 1.311 39.816 38.487 0.031 0.000 1.173 697 N HN 0.468 nan 8.380 nan 0.000 0.487 698 Y N -0.353 119.966 120.300 0.032 0.000 2.641 698 Y HA 0.434 4.892 4.550 -0.153 0.000 0.333 698 Y C -1.400 174.504 175.900 0.007 0.000 1.174 698 Y CA -1.364 56.751 58.100 0.024 0.000 1.057 698 Y CB 0.689 39.175 38.460 0.044 0.000 1.322 698 Y HN 0.248 nan 8.280 nan 0.000 0.457 699 R N 2.373 122.982 120.500 0.182 0.000 2.229 699 R HA 0.719 4.968 4.340 -0.153 0.000 0.328 699 R C -1.305 175.064 176.300 0.114 0.000 1.009 699 R CA -0.595 55.554 56.100 0.082 0.000 0.864 699 R CB 1.191 31.516 30.300 0.042 0.000 1.085 699 R HN 0.643 nan 8.270 nan 0.000 0.453 700 L N 1.739 123.003 121.223 0.068 0.000 2.341 700 L HA 0.561 4.809 4.340 -0.153 0.000 0.267 700 L C 0.287 177.164 176.870 0.011 0.000 1.009 700 L CA -0.941 53.937 54.840 0.062 0.000 0.819 700 L CB 2.383 44.489 42.059 0.078 0.000 1.323 700 L HN 0.680 nan 8.230 nan 0.000 0.425 701 T N -1.111 113.453 114.554 0.017 0.000 2.918 701 T HA 0.620 4.878 4.350 -0.153 0.000 0.286 701 T C -2.662 172.059 174.700 0.036 0.000 1.026 701 T CA -2.220 59.877 62.100 -0.006 0.000 1.031 701 T CB 1.687 70.553 68.868 -0.004 0.000 1.046 701 T HN 0.186 nan 8.240 nan 0.000 0.479 702 P HA 0.341 nan 4.420 nan 0.000 0.270 702 P C -0.501 176.699 177.300 -0.166 0.000 1.223 702 P CA -0.208 62.822 63.100 -0.117 0.000 0.785 702 P CB 0.530 32.131 31.700 -0.164 0.000 0.923 703 S N -0.137 115.412 115.700 -0.250 0.000 2.656 703 S HA 0.658 5.036 4.470 -0.153 0.000 0.273 703 S C -1.492 172.860 174.600 -0.412 0.000 1.168 703 S CA -0.804 57.237 58.200 -0.266 0.000 0.817 703 S CB 0.732 63.857 63.200 -0.126 0.000 1.146 703 S HN 0.124 nan 8.310 nan 0.000 0.475 704 F N 1.311 121.175 119.950 -0.142 0.000 2.411 704 F HA 0.589 5.024 4.527 -0.155 0.000 0.352 704 F C 0.670 176.350 175.800 -0.200 0.000 1.123 704 F CA -0.340 57.570 58.000 -0.150 0.000 1.044 704 F CB 1.534 40.413 39.000 -0.202 0.000 1.135 704 F HN 0.481 nan 8.300 nan 0.000 0.461 705 E N 2.427 122.630 120.200 0.005 0.000 2.263 705 E HA 0.300 4.559 4.350 -0.153 0.000 0.264 705 E C -1.104 175.459 176.600 -0.062 0.000 0.923 705 E CA -0.852 55.498 56.400 -0.084 0.000 0.802 705 E CB 1.952 31.639 29.700 -0.022 0.000 1.228 705 E HN 0.487 nan 8.360 nan 0.000 0.417 706 Y N 0.769 121.076 120.300 0.011 0.000 2.300 706 Y HA 0.159 4.616 4.550 -0.154 0.000 0.328 706 Y C 1.028 176.912 175.900 -0.026 0.000 1.270 706 Y CA -0.154 57.940 58.100 -0.010 0.000 1.352 706 Y CB 1.017 39.460 38.460 -0.028 0.000 1.286 706 Y HN 0.295 nan 8.280 nan 0.000 0.536 707 Q N 0.875 120.751 119.800 0.127 0.000 2.418 707 Q HA 0.536 4.785 4.340 -0.153 0.000 0.282 707 Q C -3.139 172.813 176.000 -0.080 0.000 1.044 707 Q CA -2.464 53.345 55.803 0.010 0.000 0.813 707 Q CB 1.738 30.470 28.738 -0.011 0.000 1.428 707 Q HN 0.304 nan 8.270 nan 0.000 0.402 708 P HA 0.058 nan 4.420 nan 0.000 0.265 708 P C -0.977 176.102 177.300 -0.367 0.000 1.193 708 P CA 0.107 63.084 63.100 -0.205 0.000 0.765 708 P CB 0.356 31.958 31.700 -0.164 0.000 0.823 709 D N 4.877 124.956 120.400 -0.536 0.000 2.493 709 D HA -0.042 4.506 4.640 -0.153 0.000 0.240 709 D C -0.951 174.708 176.300 -1.069 0.000 1.142 709 D CA -0.921 52.468 54.000 -1.017 0.000 0.872 709 D CB 0.449 40.302 40.800 -1.579 0.000 1.173 709 D HN 0.284 nan 8.370 nan 0.000 0.467 710 P HA -0.182 nan 4.420 nan 0.000 0.216 710 P C 1.369 178.131 177.300 -0.897 0.000 1.154 710 P CA 1.410 63.888 63.100 -1.036 0.000 0.865 710 P CB -0.238 30.524 31.700 -1.563 0.000 0.789 711 W N 0.642 121.392 121.300 -0.918 0.000 2.747 711 W HA 0.049 4.613 4.660 -0.160 0.000 0.244 711 W C 0.890 177.402 176.519 -0.011 0.000 1.270 711 W CA 0.314 57.468 57.345 -0.318 0.000 1.333 711 W CB -2.004 27.427 29.460 -0.050 0.000 1.139 711 W HN -0.096 nan 8.180 nan 0.000 0.662 712 N N -0.227 118.403 118.700 -0.116 0.000 2.184 712 N HA 0.067 4.715 4.740 -0.153 0.000 0.206 712 N C 0.486 175.988 175.510 -0.014 0.000 1.151 712 N CA 0.959 54.018 53.050 0.015 0.000 0.878 712 N CB 0.588 39.032 38.487 -0.073 0.000 1.014 712 N HN 0.204 nan 8.380 nan 0.000 0.512 713 T N -1.854 112.671 114.554 -0.048 0.000 2.993 713 T HA 0.016 4.274 4.350 -0.153 0.000 0.260 713 T C 0.062 174.789 174.700 0.046 0.000 0.939 713 T CA -0.259 61.827 62.100 -0.024 0.000 0.886 713 T CB 0.551 69.365 68.868 -0.090 0.000 1.209 713 T HN 0.156 nan 8.240 nan 0.000 0.518 714 H N 3.471 122.513 119.070 -0.045 0.000 2.848 714 H HA 0.381 4.847 4.556 -0.150 0.000 0.317 714 H C 0.013 175.326 175.328 -0.025 0.000 1.046 714 H CA -0.645 55.362 56.048 -0.068 0.000 1.470 714 H CB 0.492 30.199 29.762 -0.091 0.000 1.483 714 H HN 0.066 nan 8.280 nan 0.000 0.548 715 V N 4.222 123.902 119.914 -0.390 0.000 2.247 715 V HA 0.244 4.272 4.120 -0.153 0.000 0.262 715 V C -0.038 175.752 176.094 -0.507 0.000 1.096 715 V CA -1.179 60.959 62.300 -0.271 0.000 0.895 715 V CB -1.244 30.522 31.823 -0.095 0.000 1.141 715 V HN 0.592 nan 8.190 nan 0.000 0.478 716 W N 0.000 120.939 121.300 -0.601 0.000 2.388 716 W HA 0.000 4.564 4.660 -0.159 0.000 0.303 716 W CA 0.000 57.118 57.345 -0.378 0.000 1.226 716 W CB 0.000 29.381 29.460 -0.132 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535