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 3jt5_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 175.949 176.300 -0.585 0.000 0.893 299 R CA 0.000 55.843 56.100 -0.428 0.000 0.921 299 R CB 0.000 30.241 30.300 -0.099 0.000 0.687 300 F N 2.870 122.881 119.950 0.101 0.000 2.529 300 F HA 0.543 5.072 4.527 0.004 0.000 0.320 300 F C -0.290 175.562 175.800 0.086 0.000 1.118 300 F CA -0.820 57.250 58.000 0.117 0.000 0.915 300 F CB 1.795 40.833 39.000 0.063 0.000 1.161 300 F HN 0.036 nan 8.300 nan 0.000 0.445 301 L N 3.909 125.280 121.223 0.245 0.000 2.341 301 L HA 0.516 4.859 4.340 0.004 0.000 0.278 301 L C -0.580 176.375 176.870 0.141 0.000 1.005 301 L CA -0.874 54.016 54.840 0.084 0.000 0.818 301 L CB 1.962 43.928 42.059 -0.155 0.000 1.259 301 L HN 0.582 nan 8.230 nan 0.000 0.418 302 K N 3.185 123.643 120.400 0.096 0.000 2.159 302 K HA 0.611 4.934 4.320 0.004 0.000 0.266 302 K C -0.827 175.806 176.600 0.055 0.000 0.975 302 K CA -0.691 55.638 56.287 0.070 0.000 0.865 302 K CB 2.517 35.034 32.500 0.028 0.000 1.087 302 K HN 0.398 nan 8.250 nan 0.000 0.446 303 V N -0.691 119.237 119.914 0.023 0.000 2.680 303 V HA 0.550 4.673 4.120 0.004 0.000 0.309 303 V C -0.635 175.418 176.094 -0.069 0.000 1.052 303 V CA -0.978 61.329 62.300 0.012 0.000 0.908 303 V CB 1.637 33.486 31.823 0.043 0.000 1.001 303 V HN 0.755 nan 8.190 nan 0.000 0.431 304 K N 3.229 123.597 120.400 -0.054 0.000 2.259 304 K HA 0.426 4.749 4.320 0.004 0.000 0.252 304 K C -0.722 175.812 176.600 -0.110 0.000 0.936 304 K CA -0.709 55.461 56.287 -0.196 0.000 0.810 304 K CB 1.627 33.863 32.500 -0.440 0.000 1.143 304 K HN 0.923 nan 8.250 nan 0.000 0.427 305 N N 3.656 122.283 118.700 -0.121 0.000 2.422 305 N HA 0.077 4.820 4.740 0.004 0.000 0.266 305 N C -0.269 175.222 175.510 -0.032 0.000 1.007 305 N CA -0.213 52.858 53.050 0.035 0.000 0.941 305 N CB 0.515 39.032 38.487 0.050 0.000 1.115 305 N HN 0.651 nan 8.380 nan 0.000 0.492 306 W N 2.033 123.413 121.300 0.134 0.000 3.047 306 W HA 0.159 4.821 4.660 0.003 0.000 0.250 306 W C 2.033 178.607 176.519 0.092 0.000 1.314 306 W CA -0.212 57.206 57.345 0.121 0.000 1.540 306 W CB 0.370 29.927 29.460 0.163 0.000 1.127 306 W HN 0.661 nan 8.180 nan 0.000 0.679 307 E N -0.176 120.160 120.200 0.225 0.000 2.102 307 E HA -0.123 4.230 4.350 0.004 0.000 0.190 307 E C 1.903 178.515 176.600 0.020 0.000 0.971 307 E CA 1.759 58.186 56.400 0.045 0.000 0.821 307 E CB 0.141 29.791 29.700 -0.084 0.000 0.777 307 E HN 0.220 nan 8.360 nan 0.000 0.460 308 T N -2.837 111.725 114.554 0.012 0.000 3.001 308 T HA 0.102 4.455 4.350 0.004 0.000 0.251 308 T C 0.324 174.989 174.700 -0.058 0.000 1.040 308 T CA 0.455 62.544 62.100 -0.020 0.000 0.985 308 T CB 0.280 69.139 68.868 -0.015 0.000 1.011 308 T HN 0.014 nan 8.240 nan 0.000 0.509 309 D N 0.190 120.529 120.400 -0.102 0.000 2.978 309 D HA -0.125 4.517 4.640 0.004 0.000 0.205 309 D C -0.090 176.114 176.300 -0.160 0.000 1.093 309 D CA 0.586 54.481 54.000 -0.176 0.000 1.006 309 D CB -2.120 38.594 40.800 -0.143 0.000 1.116 309 D HN 0.464 nan 8.370 nan 0.000 0.419 310 V N 1.077 120.919 119.914 -0.120 0.000 2.509 310 V HA 0.054 4.176 4.120 0.004 0.000 0.297 310 V C 0.917 176.920 176.094 -0.152 0.000 1.014 310 V CA 0.170 62.401 62.300 -0.116 0.000 1.127 310 V CB 1.154 32.923 31.823 -0.090 0.000 0.925 310 V HN -0.016 nan 8.190 nan 0.000 0.480 311 V N 7.585 127.409 119.914 -0.149 0.000 2.398 311 V HA 0.475 4.598 4.120 0.004 0.000 0.286 311 V C 0.059 176.060 176.094 -0.154 0.000 1.026 311 V CA -0.445 61.761 62.300 -0.155 0.000 0.868 311 V CB 1.489 33.229 31.823 -0.137 0.000 0.982 311 V HN 0.620 nan 8.190 nan 0.000 0.443 312 L N 3.507 124.605 121.223 -0.209 0.000 2.332 312 L HA 0.725 5.068 4.340 0.004 0.000 0.269 312 L C 0.091 176.928 176.870 -0.056 0.000 1.016 312 L CA -0.425 54.261 54.840 -0.256 0.000 0.809 312 L CB 2.201 43.792 42.059 -0.780 0.000 1.280 312 L HN 0.515 nan 8.230 nan 0.000 0.447 313 T N -0.061 114.579 114.554 0.142 0.000 2.840 313 T HA 0.213 4.566 4.350 0.004 0.000 0.287 313 T C -1.079 173.871 174.700 0.415 0.000 0.991 313 T CA -0.478 61.765 62.100 0.237 0.000 0.964 313 T CB 1.341 70.272 68.868 0.105 0.000 0.954 313 T HN 0.450 nan 8.240 nan 0.000 0.438 314 D N 2.286 122.931 120.400 0.408 0.000 2.280 314 D HA 0.262 4.905 4.640 0.004 0.000 0.236 314 D C 0.899 177.400 176.300 0.335 0.000 1.082 314 D CA -0.358 53.837 54.000 0.324 0.000 0.834 314 D CB 1.703 42.700 40.800 0.329 0.000 1.100 314 D HN 0.614 nan 8.370 nan 0.000 0.486 315 T N 1.133 115.789 114.554 0.170 0.000 2.978 315 T HA -0.042 4.310 4.350 0.004 0.000 0.248 315 T C 1.949 176.516 174.700 -0.221 0.000 1.018 315 T CA -0.206 61.899 62.100 0.009 0.000 1.026 315 T CB 0.031 68.932 68.868 0.055 0.000 1.032 315 T HN 0.251 nan 8.240 nan 0.000 0.485 316 L N 3.219 124.365 121.223 -0.128 0.000 2.129 316 L HA -0.166 4.177 4.340 0.004 0.000 0.212 316 L C 2.615 179.285 176.870 -0.333 0.000 1.087 316 L CA 1.959 56.705 54.840 -0.156 0.000 0.757 316 L CB -0.880 41.156 42.059 -0.039 0.000 0.896 316 L HN 0.595 nan 8.230 nan 0.000 0.434 317 H N -1.365 117.368 119.070 -0.561 0.000 2.518 317 H HA -0.150 4.409 4.556 0.005 0.000 0.289 317 H C 1.951 176.976 175.328 -0.506 0.000 1.051 317 H CA 1.453 56.858 56.048 -1.072 0.000 1.280 317 H CB -0.677 28.464 29.762 -1.036 0.000 1.380 317 H HN 0.448 nan 8.280 nan 0.000 0.566 318 L N 0.469 121.113 121.223 -0.964 0.000 2.275 318 L HA -0.098 4.244 4.340 0.004 0.000 0.215 318 L C 1.980 178.670 176.870 -0.300 0.000 1.119 318 L CA 0.925 55.416 54.840 -0.581 0.000 0.790 318 L CB -0.198 41.546 42.059 -0.526 0.000 0.919 318 L HN 0.089 nan 8.230 nan 0.000 0.443 319 K N -0.274 119.975 120.400 -0.251 0.000 2.444 319 K HA 0.111 4.433 4.320 0.004 0.000 0.193 319 K C 0.756 177.313 176.600 -0.071 0.000 1.024 319 K CA 0.093 56.304 56.287 -0.127 0.000 1.077 319 K CB 0.163 32.611 32.500 -0.087 0.000 0.833 319 K HN 0.050 nan 8.250 nan 0.000 0.517 320 S N 0.989 116.631 115.700 -0.096 0.000 2.523 320 S HA 0.152 4.625 4.470 0.004 0.000 0.275 320 S C 1.110 175.710 174.600 -0.000 0.000 1.281 320 S CA -0.137 58.060 58.200 -0.004 0.000 1.050 320 S CB 0.736 63.941 63.200 0.009 0.000 0.937 320 S HN 0.438 nan 8.310 nan 0.000 0.492 321 T N 3.359 117.928 114.554 0.026 0.000 3.098 321 T HA 0.312 4.665 4.350 0.004 0.000 0.246 321 T C 0.778 175.496 174.700 0.030 0.000 0.983 321 T CA -0.288 61.824 62.100 0.020 0.000 1.094 321 T CB -0.623 68.255 68.868 0.017 0.000 1.035 321 T HN 0.491 nan 8.240 nan 0.000 0.456 322 L N 1.948 123.193 121.223 0.037 0.000 2.492 322 L HA 0.300 4.643 4.340 0.004 0.000 0.280 322 L C 0.532 177.429 176.870 0.045 0.000 1.240 322 L CA -0.074 54.787 54.840 0.036 0.000 0.831 322 L CB 0.072 42.149 42.059 0.030 0.000 1.100 322 L HN 0.301 nan 8.230 nan 0.000 0.505 323 E N -0.587 119.637 120.200 0.040 0.000 2.283 323 E HA 0.155 4.508 4.350 0.004 0.000 0.267 323 E C 0.496 177.126 176.600 0.049 0.000 1.045 323 E CA 0.043 56.469 56.400 0.044 0.000 0.884 323 E CB 1.458 31.180 29.700 0.036 0.000 1.106 323 E HN 0.733 nan 8.360 nan 0.000 0.408 324 T N -1.616 112.970 114.554 0.055 0.000 3.044 324 T HA 0.226 4.579 4.350 0.004 0.000 0.255 324 T C 1.382 176.112 174.700 0.051 0.000 1.073 324 T CA 0.503 62.638 62.100 0.057 0.000 1.125 324 T CB 0.252 69.160 68.868 0.067 0.000 0.908 324 T HN 0.753 nan 8.240 nan 0.000 0.480 325 G N 0.465 109.293 108.800 0.047 0.000 2.284 325 G HA2 -0.232 3.730 3.960 0.004 0.000 0.216 325 G HA3 -0.232 3.730 3.960 0.004 0.000 0.216 325 G C 0.347 175.274 174.900 0.045 0.000 1.009 325 G CA -0.234 44.893 45.100 0.045 0.000 0.625 325 G HN 0.752 nan 8.290 nan 0.000 0.501 326 C N 2.024 121.351 119.300 0.045 0.000 2.595 326 C HA 0.792 5.254 4.460 0.004 0.000 0.384 326 C C 1.168 176.182 174.990 0.039 0.000 1.289 326 C CA 0.726 59.769 59.018 0.041 0.000 2.372 326 C CB 0.755 28.517 27.740 0.037 0.000 2.593 326 C HN 1.021 nan 8.230 nan 0.000 0.639 327 T N -1.195 113.383 114.554 0.040 0.000 2.742 327 T HA 0.389 4.742 4.350 0.004 0.000 0.282 327 T C 0.321 175.022 174.700 0.001 0.000 1.025 327 T CA -0.515 61.609 62.100 0.040 0.000 1.020 327 T CB 0.970 69.888 68.868 0.083 0.000 1.317 327 T HN 0.530 nan 8.240 nan 0.000 0.538 328 E N -0.523 119.648 120.200 -0.048 0.000 2.409 328 E HA 0.025 4.378 4.350 0.004 0.000 0.198 328 E C 0.995 177.393 176.600 -0.337 0.000 1.024 328 E CA 1.149 57.429 56.400 -0.200 0.000 0.861 328 E CB -0.304 29.231 29.700 -0.276 0.000 0.788 328 E HN 0.751 nan 8.360 nan 0.000 0.521 329 H N -1.357 117.716 119.070 0.006 0.000 2.874 329 H HA 0.438 4.996 4.556 0.004 0.000 0.264 329 H C -0.224 175.107 175.328 0.005 0.000 1.007 329 H CA -0.087 55.964 56.048 0.005 0.000 1.207 329 H CB 1.235 31.000 29.762 0.006 0.000 1.487 329 H HN -0.013 nan 8.280 nan 0.000 0.505 330 I N 0.421 121.045 120.570 0.090 0.000 2.680 330 I HA 0.224 4.397 4.170 0.004 0.000 0.291 330 I C -1.406 174.732 176.117 0.035 0.000 1.244 330 I CA -0.923 60.413 61.300 0.059 0.000 1.042 330 I CB 1.527 39.565 38.000 0.064 0.000 1.277 330 I HN 0.113 nan 8.210 nan 0.000 0.423 331 C N 7.806 127.120 119.300 0.024 0.000 2.295 331 C HA 0.552 5.015 4.460 0.004 0.000 0.331 331 C C 0.747 175.755 174.990 0.030 0.000 1.280 331 C CA -0.505 58.525 59.018 0.021 0.000 1.746 331 C CB 0.489 28.231 27.740 0.005 0.000 2.328 331 C HN 0.827 nan 8.230 nan 0.000 0.521 332 M N 4.935 124.559 119.600 0.039 0.000 2.673 332 M HA 0.200 4.683 4.480 0.004 0.000 0.334 332 M C 1.749 178.086 176.300 0.063 0.000 1.211 332 M CA 0.041 55.370 55.300 0.049 0.000 0.962 332 M CB 0.034 32.663 32.600 0.049 0.000 1.343 332 M HN 0.989 nan 8.290 nan 0.000 0.511 333 G N 1.244 110.079 108.800 0.060 0.000 2.479 333 G HA2 -0.198 3.765 3.960 0.004 0.000 0.220 333 G HA3 -0.198 3.765 3.960 0.004 0.000 0.220 333 G C 1.434 176.406 174.900 0.120 0.000 1.115 333 G CA 1.418 46.567 45.100 0.082 0.000 0.757 333 G HN 0.582 nan 8.290 nan 0.000 0.560 334 S N -0.383 115.380 115.700 0.105 0.000 2.557 334 S HA 0.350 4.822 4.470 0.004 0.000 0.223 334 S C 0.639 175.319 174.600 0.134 0.000 0.969 334 S CA -0.632 57.649 58.200 0.134 0.000 0.927 334 S CB 0.122 63.382 63.200 0.099 0.000 0.806 334 S HN -0.008 nan 8.310 nan 0.000 0.489 335 I N 2.555 123.193 120.570 0.113 0.000 2.471 335 I HA 0.214 4.386 4.170 0.004 0.000 0.286 335 I C 1.449 177.645 176.117 0.131 0.000 1.079 335 I CA -0.118 61.242 61.300 0.100 0.000 1.398 335 I CB 0.485 38.527 38.000 0.071 0.000 1.403 335 I HN 0.324 nan 8.210 nan 0.000 0.530 336 M N 7.030 126.708 119.600 0.129 0.000 2.099 336 M HA -0.023 4.460 4.480 0.004 0.000 0.262 336 M C 0.288 176.623 176.300 0.057 0.000 1.067 336 M CA 2.049 57.443 55.300 0.157 0.000 1.124 336 M CB 0.170 32.845 32.600 0.125 0.000 1.353 336 M HN 0.467 nan 8.290 nan 0.000 0.410 337 L N 1.435 122.664 121.223 0.010 0.000 2.433 337 L HA 0.446 4.789 4.340 0.004 0.000 0.256 337 L C -2.176 174.717 176.870 0.037 0.000 1.063 337 L CA -1.775 53.062 54.840 -0.006 0.000 0.922 337 L CB 0.025 42.027 42.059 -0.094 0.000 1.238 337 L HN 0.136 nan 8.230 nan 0.000 0.466 349 R N 0.398 120.900 120.500 0.003 0.000 2.668 349 R HA 0.741 5.084 4.340 0.004 0.000 0.279 349 R C 0.071 176.384 176.300 0.021 0.000 0.976 349 R CA -0.260 55.847 56.100 0.012 0.000 0.978 349 R CB 1.944 32.252 30.300 0.012 0.000 1.133 349 R HN 0.465 nan 8.270 nan 0.000 0.484 350 T N 1.591 116.161 114.554 0.027 0.000 2.882 350 T HA 0.119 4.471 4.350 0.004 0.000 0.287 350 T C 1.222 175.950 174.700 0.047 0.000 1.014 350 T CA -0.600 61.519 62.100 0.032 0.000 1.049 350 T CB 1.145 70.030 68.868 0.029 0.000 1.001 350 T HN 0.419 nan 8.240 nan 0.000 0.525 351 K N 0.841 121.269 120.400 0.047 0.000 2.063 351 K HA -0.198 4.125 4.320 0.004 0.000 0.208 351 K C 1.996 178.643 176.600 0.077 0.000 1.048 351 K CA 1.958 58.282 56.287 0.062 0.000 0.928 351 K CB -0.171 32.352 32.500 0.039 0.000 0.713 351 K HN 0.741 nan 8.250 nan 0.000 0.442 352 D N 1.046 121.480 120.400 0.057 0.000 2.117 352 D HA -0.195 4.448 4.640 0.004 0.000 0.197 352 D C 2.035 178.381 176.300 0.076 0.000 0.987 352 D CA 1.412 55.448 54.000 0.061 0.000 0.829 352 D CB 0.092 40.915 40.800 0.038 0.000 0.961 352 D HN 0.313 nan 8.370 nan 0.000 0.460 353 Q N -0.547 119.291 119.800 0.064 0.000 2.311 353 Q HA -0.061 4.282 4.340 0.004 0.000 0.203 353 Q C 2.143 178.187 176.000 0.075 0.000 0.954 353 Q CA 0.403 56.242 55.803 0.060 0.000 0.885 353 Q CB -0.258 28.505 28.738 0.042 0.000 0.963 353 Q HN 0.331 nan 8.270 nan 0.000 0.471 354 L N 0.409 121.690 121.223 0.096 0.000 2.044 354 L HA -0.011 4.331 4.340 0.004 0.000 0.205 354 L C 2.145 179.089 176.870 0.123 0.000 1.075 354 L CA 1.457 56.368 54.840 0.118 0.000 0.747 354 L CB -0.706 41.439 42.059 0.143 0.000 0.903 354 L HN 0.171 nan 8.230 nan 0.000 0.435 355 F N 1.567 121.526 119.950 0.015 0.000 2.126 355 F HA -0.107 4.422 4.527 0.004 0.000 0.299 355 F C -0.535 175.264 175.800 -0.001 0.000 1.096 355 F CA 1.611 59.600 58.000 -0.019 0.000 1.255 355 F CB -1.517 37.462 39.000 -0.036 0.000 0.997 355 F HN 0.178 nan 8.300 nan 0.000 0.479 356 P HA -0.191 nan 4.420 nan 0.000 0.216 356 P C 2.068 179.313 177.300 -0.092 0.000 1.150 356 P CA 1.715 64.780 63.100 -0.059 0.000 0.837 356 P CB -0.224 31.496 31.700 0.034 0.000 0.786 357 L N -0.662 120.539 121.223 -0.037 0.000 2.027 357 L HA -0.109 4.234 4.340 0.004 0.000 0.206 357 L C 2.790 179.674 176.870 0.023 0.000 1.074 357 L CA 1.525 56.373 54.840 0.013 0.000 0.745 357 L CB -1.340 40.745 42.059 0.043 0.000 0.898 357 L HN -0.071 nan 8.230 nan 0.000 0.433 358 A N 0.335 123.117 122.820 -0.063 0.000 1.865 358 A HA -0.285 4.038 4.320 0.004 0.000 0.217 358 A C 2.411 179.891 177.584 -0.172 0.000 1.191 358 A CA 2.203 54.173 52.037 -0.110 0.000 0.623 358 A CB -0.545 18.160 19.000 -0.490 0.000 0.826 358 A HN 0.332 nan 8.150 nan 0.000 0.444 359 K N -0.386 119.735 120.400 -0.466 0.000 2.032 359 K HA -0.231 4.092 4.320 0.004 0.000 0.209 359 K C 2.178 178.723 176.600 -0.092 0.000 1.048 359 K CA 1.774 57.828 56.287 -0.390 0.000 0.927 359 K CB -0.228 31.953 32.500 -0.532 0.000 0.712 359 K HN 0.634 nan 8.250 nan 0.000 0.441 360 E N -0.159 120.021 120.200 -0.034 0.000 2.058 360 E HA -0.233 4.120 4.350 0.004 0.000 0.194 360 E C 1.965 178.624 176.600 0.100 0.000 0.997 360 E CA 1.375 57.803 56.400 0.047 0.000 0.801 360 E CB -0.260 29.472 29.700 0.053 0.000 0.746 360 E HN 0.359 nan 8.360 nan 0.000 0.450 361 F N 1.506 121.467 119.950 0.019 0.000 2.095 361 F HA -0.196 4.334 4.527 0.004 0.000 0.298 361 F C 2.049 177.899 175.800 0.084 0.000 1.104 361 F CA 1.557 59.596 58.000 0.066 0.000 1.232 361 F CB -0.354 38.696 39.000 0.084 0.000 0.987 361 F HN 0.002 nan 8.300 nan 0.000 0.475 362 L N -0.194 120.956 121.223 -0.121 0.000 2.093 362 L HA -0.182 4.160 4.340 0.004 0.000 0.208 362 L C 2.190 179.049 176.870 -0.017 0.000 1.085 362 L CA 1.195 55.984 54.840 -0.085 0.000 0.755 362 L CB -0.904 41.230 42.059 0.125 0.000 0.904 362 L HN 0.072 nan 8.230 nan 0.000 0.435 363 D N 0.071 120.502 120.400 0.051 0.000 2.104 363 D HA -0.219 4.423 4.640 0.004 0.000 0.194 363 D C 2.273 178.591 176.300 0.029 0.000 0.994 363 D CA 1.261 55.336 54.000 0.124 0.000 0.830 363 D CB -0.196 40.777 40.800 0.288 0.000 0.959 363 D HN 0.388 nan 8.370 nan 0.000 0.452 364 Q N -0.727 119.029 119.800 -0.074 0.000 2.030 364 Q HA -0.206 4.136 4.340 0.004 0.000 0.204 364 Q C 2.142 177.919 176.000 -0.371 0.000 0.986 364 Q CA 1.345 57.064 55.803 -0.140 0.000 0.843 364 Q CB -0.336 28.364 28.738 -0.063 0.000 0.904 364 Q HN 0.382 nan 8.270 nan 0.000 0.420 365 Y N 0.167 119.979 120.300 -0.812 0.000 2.070 365 Y HA -0.336 4.216 4.550 0.004 0.000 0.280 365 Y C 1.861 177.277 175.900 -0.807 0.000 1.148 365 Y CA 1.772 59.133 58.100 -1.232 0.000 1.125 365 Y CB -0.632 37.043 38.460 -1.308 0.000 0.975 365 Y HN 0.114 nan 8.280 nan 0.000 0.492 366 Y N -0.101 119.779 120.300 -0.699 0.000 2.207 366 Y HA -0.256 4.296 4.550 0.004 0.000 0.287 366 Y C 2.828 178.469 175.900 -0.432 0.000 1.156 366 Y CA 1.824 59.512 58.100 -0.687 0.000 1.182 366 Y CB -0.655 37.240 38.460 -0.942 0.000 0.979 366 Y HN 0.114 nan 8.280 nan 0.000 0.521 367 S N -0.480 115.146 115.700 -0.123 0.000 2.359 367 S HA -0.256 4.217 4.470 0.004 0.000 0.224 367 S C 2.306 176.799 174.600 -0.177 0.000 1.035 367 S CA 1.513 59.669 58.200 -0.074 0.000 1.018 367 S CB -0.753 62.398 63.200 -0.081 0.000 0.876 367 S HN 0.667 nan 8.310 nan 0.000 0.448 368 S N 2.695 118.227 115.700 -0.279 0.000 2.383 368 S HA -0.131 4.342 4.470 0.004 0.000 0.229 368 S C 1.734 176.192 174.600 -0.237 0.000 1.030 368 S CA 1.398 59.476 58.200 -0.204 0.000 1.002 368 S CB -0.944 62.169 63.200 -0.146 0.000 0.829 368 S HN 0.734 nan 8.310 nan 0.000 0.467 369 I N -1.932 118.378 120.570 -0.433 0.000 3.749 369 I HA 0.339 4.512 4.170 0.004 0.000 0.314 369 I C 0.014 176.015 176.117 -0.193 0.000 1.267 369 I CA -0.361 60.730 61.300 -0.349 0.000 1.169 369 I CB -0.670 37.000 38.000 -0.550 0.000 1.009 369 I HN 0.060 nan 8.210 nan 0.000 0.444 370 K N 1.589 121.908 120.400 -0.136 0.000 3.096 370 K HA -0.154 4.169 4.320 0.004 0.000 0.266 370 K C -0.082 176.513 176.600 -0.010 0.000 1.043 370 K CA 0.305 56.561 56.287 -0.052 0.000 0.758 370 K CB -1.161 31.316 32.500 -0.039 0.000 1.260 370 K HN 0.463 nan 8.250 nan 0.000 0.481 371 R N 0.118 120.624 120.500 0.010 0.000 2.616 371 R HA 0.163 4.505 4.340 0.004 0.000 0.427 371 R C -0.275 176.110 176.300 0.142 0.000 1.030 371 R CA -0.422 55.732 56.100 0.090 0.000 1.133 371 R CB -0.061 30.325 30.300 0.142 0.000 1.444 371 R HN 0.224 nan 8.270 nan 0.000 0.578 372 F N 1.247 121.192 119.950 -0.009 0.000 2.543 372 F HA 0.269 4.799 4.527 0.005 0.000 0.375 372 F C 1.443 177.333 175.800 0.152 0.000 1.075 372 F CA 1.701 59.725 58.000 0.039 0.000 1.225 372 F CB 0.725 39.718 39.000 -0.010 0.000 1.099 372 F HN 0.539 nan 8.300 nan 0.000 0.561 373 G N 3.239 111.970 108.800 -0.114 0.000 2.162 373 G HA2 -0.301 3.662 3.960 0.004 0.000 0.260 373 G HA3 -0.301 3.662 3.960 0.004 0.000 0.260 373 G C 0.262 175.099 174.900 -0.105 0.000 0.976 373 G CA 0.328 45.298 45.100 -0.216 0.000 0.655 373 G HN 1.142 nan 8.290 nan 0.000 0.533 374 S N -0.601 115.078 115.700 -0.036 0.000 2.608 374 S HA 0.468 4.940 4.470 0.004 0.000 0.261 374 S C 1.423 175.963 174.600 -0.101 0.000 1.314 374 S CA 0.533 58.712 58.200 -0.036 0.000 0.992 374 S CB 1.716 64.925 63.200 0.016 0.000 0.935 374 S HN 0.430 nan 8.310 nan 0.000 0.564 375 K N 0.704 121.061 120.400 -0.071 0.000 2.074 375 K HA -0.185 4.138 4.320 0.004 0.000 0.209 375 K C 2.259 178.802 176.600 -0.094 0.000 1.048 375 K CA 1.471 57.709 56.287 -0.082 0.000 0.926 375 K CB -0.917 31.555 32.500 -0.046 0.000 0.713 375 K HN 0.782 nan 8.250 nan 0.000 0.444 376 A N 0.488 123.276 122.820 -0.053 0.000 1.933 376 A HA -0.232 4.090 4.320 0.004 0.000 0.218 376 A C 2.032 179.472 177.584 -0.240 0.000 1.175 376 A CA 1.781 53.800 52.037 -0.029 0.000 0.628 376 A CB -0.891 18.182 19.000 0.122 0.000 0.814 376 A HN 0.625 nan 8.150 nan 0.000 0.444 377 H N -1.338 117.346 119.070 -0.643 0.000 2.293 377 H HA -0.115 4.444 4.556 0.004 0.000 0.300 377 H C 2.023 176.974 175.328 -0.628 0.000 1.082 377 H CA 1.533 56.867 56.048 -1.189 0.000 1.308 377 H CB -0.061 29.131 29.762 -0.950 0.000 1.375 377 H HN 0.326 nan 8.280 nan 0.000 0.495 378 M N 0.822 120.153 119.600 -0.448 0.000 2.175 378 M HA -0.134 4.349 4.480 0.004 0.000 0.264 378 M C 1.608 177.777 176.300 -0.218 0.000 1.063 378 M CA 1.074 56.144 55.300 -0.384 0.000 1.119 378 M CB -0.725 31.699 32.600 -0.294 0.000 1.377 378 M HN 0.322 nan 8.290 nan 0.000 0.415 379 D N -0.147 120.157 120.400 -0.159 0.000 2.117 379 D HA -0.148 4.494 4.640 0.004 0.000 0.197 379 D C 2.105 178.373 176.300 -0.053 0.000 0.987 379 D CA 1.079 55.029 54.000 -0.084 0.000 0.829 379 D CB -0.267 40.503 40.800 -0.050 0.000 0.961 379 D HN 0.128 nan 8.370 nan 0.000 0.460 380 R N 0.718 121.181 120.500 -0.062 0.000 2.081 380 R HA -0.004 4.338 4.340 0.004 0.000 0.235 380 R C 2.276 178.585 176.300 0.016 0.000 1.131 380 R CA 0.878 56.987 56.100 0.016 0.000 0.960 380 R CB -0.783 29.577 30.300 0.101 0.000 0.856 380 R HN 0.191 nan 8.270 nan 0.000 0.436 381 L N 0.112 121.313 121.223 -0.036 0.000 2.012 381 L HA -0.185 4.158 4.340 0.004 0.000 0.210 381 L C 2.426 179.357 176.870 0.102 0.000 1.073 381 L CA 1.890 56.749 54.840 0.032 0.000 0.748 381 L CB -0.629 41.405 42.059 -0.042 0.000 0.891 381 L HN 0.253 nan 8.230 nan 0.000 0.431 382 E N 0.588 120.790 120.200 0.003 0.000 2.051 382 E HA -0.280 4.072 4.350 0.004 0.000 0.192 382 E C 2.006 178.604 176.600 -0.005 0.000 0.991 382 E CA 1.736 58.122 56.400 -0.023 0.000 0.799 382 E CB -0.100 29.567 29.700 -0.054 0.000 0.748 382 E HN 0.409 nan 8.360 nan 0.000 0.449 383 E N -0.449 119.756 120.200 0.009 0.000 2.058 383 E HA -0.186 4.167 4.350 0.004 0.000 0.194 383 E C 2.043 178.668 176.600 0.041 0.000 0.997 383 E CA 1.695 58.110 56.400 0.024 0.000 0.801 383 E CB -0.044 29.679 29.700 0.038 0.000 0.746 383 E HN 0.203 nan 8.360 nan 0.000 0.450 384 V N 2.032 121.974 119.914 0.048 0.000 2.295 384 V HA -0.296 3.827 4.120 0.004 0.000 0.246 384 V C 2.476 178.615 176.094 0.075 0.000 1.049 384 V CA 2.106 64.407 62.300 0.002 0.000 1.024 384 V CB -0.932 30.785 31.823 -0.177 0.000 0.648 384 V HN 0.466 nan 8.190 nan 0.000 0.447 385 N N 0.236 119.039 118.700 0.171 0.000 2.061 385 N HA -0.262 4.481 4.740 0.004 0.000 0.193 385 N C 1.898 177.347 175.510 -0.103 0.000 1.030 385 N CA 1.740 54.737 53.050 -0.087 0.000 0.856 385 N CB -0.042 38.186 38.487 -0.432 0.000 1.023 385 N HN 0.509 nan 8.380 nan 0.000 0.424 386 K N 0.474 120.840 120.400 -0.058 0.000 2.155 386 K HA -0.116 4.206 4.320 0.004 0.000 0.203 386 K C 1.961 178.561 176.600 -0.001 0.000 1.052 386 K CA 0.833 57.094 56.287 -0.043 0.000 0.948 386 K CB -0.063 32.418 32.500 -0.032 0.000 0.728 386 K HN 0.325 nan 8.250 nan 0.000 0.448 387 E N 1.265 121.485 120.200 0.033 0.000 2.047 387 E HA -0.152 4.201 4.350 0.004 0.000 0.191 387 E C 1.953 178.602 176.600 0.083 0.000 0.987 387 E CA 0.837 57.278 56.400 0.069 0.000 0.799 387 E CB 0.050 29.821 29.700 0.117 0.000 0.752 387 E HN 0.200 nan 8.360 nan 0.000 0.449 388 I N 0.837 121.464 120.570 0.094 0.000 2.127 388 I HA -0.286 3.887 4.170 0.004 0.000 0.241 388 I C 2.618 178.765 176.117 0.050 0.000 1.075 388 I CA 1.638 63.002 61.300 0.106 0.000 1.334 388 I CB -0.343 37.742 38.000 0.141 0.000 1.040 388 I HN 0.212 nan 8.210 nan 0.000 0.405 389 E N 0.656 120.858 120.200 0.004 0.000 2.118 389 E HA -0.258 4.095 4.350 0.004 0.000 0.195 389 E C 2.206 178.804 176.600 -0.004 0.000 0.992 389 E CA 1.816 58.206 56.400 -0.018 0.000 0.804 389 E CB -0.029 29.636 29.700 -0.058 0.000 0.741 389 E HN 0.399 nan 8.360 nan 0.000 0.458 390 S N -1.460 114.243 115.700 0.005 0.000 2.439 390 S HA -0.053 4.419 4.470 0.004 0.000 0.224 390 S C 1.909 176.518 174.600 0.016 0.000 1.029 390 S CA 1.352 59.557 58.200 0.007 0.000 0.946 390 S CB -0.086 63.118 63.200 0.007 0.000 0.797 390 S HN 0.429 nan 8.310 nan 0.000 0.504 391 T N -3.640 110.932 114.554 0.029 0.000 3.004 391 T HA 0.394 4.747 4.350 0.004 0.000 0.266 391 T C 0.766 175.486 174.700 0.033 0.000 0.986 391 T CA 0.749 62.867 62.100 0.030 0.000 0.902 391 T CB 0.013 68.903 68.868 0.037 0.000 1.118 391 T HN 0.296 nan 8.240 nan 0.000 0.522 392 S N -0.415 115.312 115.700 0.045 0.000 2.857 392 S HA -0.142 4.330 4.470 0.004 0.000 0.268 392 S C 0.280 174.924 174.600 0.073 0.000 1.297 392 S CA 1.458 59.688 58.200 0.049 0.000 1.280 392 S CB -1.832 61.385 63.200 0.028 0.000 1.562 392 S HN 1.008 nan 8.310 nan 0.000 0.661 393 T N -0.813 113.798 114.554 0.094 0.000 2.647 393 T HA 0.738 5.091 4.350 0.004 0.000 0.295 393 T C -1.911 172.933 174.700 0.240 0.000 1.126 393 T CA 0.020 62.191 62.100 0.120 0.000 1.040 393 T CB 1.546 70.419 68.868 0.008 0.000 1.472 393 T HN 0.658 nan 8.240 nan 0.000 0.500 394 Y N -0.620 119.685 120.300 0.008 0.000 2.656 394 Y HA 0.786 5.339 4.550 0.004 0.000 0.334 394 Y C -1.450 174.461 175.900 0.018 0.000 1.179 394 Y CA -1.259 56.857 58.100 0.026 0.000 1.050 394 Y CB 1.020 39.514 38.460 0.058 0.000 1.308 394 Y HN 0.336 nan 8.280 nan 0.000 0.456 395 Q N 2.481 122.318 119.800 0.061 0.000 2.282 395 Q HA 0.463 4.805 4.340 0.004 0.000 0.260 395 Q C -0.869 175.171 176.000 0.068 0.000 0.964 395 Q CA -0.749 55.042 55.803 -0.019 0.000 0.880 395 Q CB 2.617 31.377 28.738 0.037 0.000 1.286 395 Q HN 0.800 nan 8.270 nan 0.000 0.445 396 L N 2.621 123.843 121.223 -0.002 0.000 2.380 396 L HA 0.180 4.523 4.340 0.004 0.000 0.273 396 L C 0.814 177.715 176.870 0.052 0.000 1.138 396 L CA -0.457 54.426 54.840 0.072 0.000 0.832 396 L CB 0.318 42.392 42.059 0.026 0.000 1.124 396 L HN 0.218 nan 8.230 nan 0.000 0.454 397 K N 1.880 122.311 120.400 0.051 0.000 2.336 397 K HA -0.010 4.313 4.320 0.004 0.000 0.262 397 K C 0.524 177.105 176.600 -0.032 0.000 0.992 397 K CA -0.195 56.097 56.287 0.007 0.000 0.927 397 K CB 0.543 33.037 32.500 -0.009 0.000 0.956 397 K HN 0.455 nan 8.250 nan 0.000 0.495 398 D N 0.735 121.118 120.400 -0.028 0.000 2.117 398 D HA -0.144 4.499 4.640 0.004 0.000 0.197 398 D C 1.694 177.965 176.300 -0.049 0.000 0.987 398 D CA 1.979 55.955 54.000 -0.041 0.000 0.829 398 D CB -0.295 40.489 40.800 -0.027 0.000 0.961 398 D HN 0.726 nan 8.370 nan 0.000 0.460 399 T N -0.678 113.843 114.554 -0.055 0.000 2.720 399 T HA -0.181 4.172 4.350 0.004 0.000 0.268 399 T C 1.808 176.428 174.700 -0.134 0.000 1.037 399 T CA 1.281 63.350 62.100 -0.052 0.000 1.144 399 T CB -0.421 68.429 68.868 -0.030 0.000 0.864 399 T HN 0.231 nan 8.240 nan 0.000 0.444 400 E N 0.728 120.757 120.200 -0.285 0.000 2.107 400 E HA 0.077 4.430 4.350 0.004 0.000 0.191 400 E C 2.090 178.743 176.600 0.088 0.000 0.982 400 E CA 0.613 56.857 56.400 -0.261 0.000 0.809 400 E CB -0.261 29.342 29.700 -0.161 0.000 0.756 400 E HN 0.294 nan 8.360 nan 0.000 0.459 401 L N 1.046 122.257 121.223 -0.019 0.000 2.017 401 L HA -0.167 4.176 4.340 0.004 0.000 0.208 401 L C 2.014 178.853 176.870 -0.051 0.000 1.073 401 L CA 1.562 56.345 54.840 -0.096 0.000 0.745 401 L CB -0.164 41.798 42.059 -0.162 0.000 0.894 401 L HN 0.111 nan 8.230 nan 0.000 0.432 402 I N -1.945 118.626 120.570 0.002 0.000 2.163 402 I HA -0.334 3.839 4.170 0.004 0.000 0.240 402 I C 2.371 178.580 176.117 0.154 0.000 1.081 402 I CA 1.638 62.959 61.300 0.034 0.000 1.353 402 I CB -0.510 37.506 38.000 0.027 0.000 1.054 402 I HN 0.328 nan 8.210 nan 0.000 0.407 403 Y N 1.772 122.148 120.300 0.125 0.000 2.114 403 Y HA -0.280 4.273 4.550 0.004 0.000 0.282 403 Y C 2.377 178.461 175.900 0.306 0.000 1.165 403 Y CA 1.850 60.105 58.100 0.259 0.000 1.148 403 Y CB -0.848 37.769 38.460 0.262 0.000 0.972 403 Y HN 0.114 nan 8.280 nan 0.000 0.504 404 G N -0.376 108.627 108.800 0.338 0.000 2.421 404 G HA2 -0.259 3.703 3.960 0.004 0.000 0.216 404 G HA3 -0.259 3.703 3.960 0.004 0.000 0.216 404 G C 1.791 176.659 174.900 -0.054 0.000 1.171 404 G CA 1.059 46.262 45.100 0.170 0.000 0.775 404 G HN 0.636 nan 8.290 nan 0.000 0.543 405 A N 0.747 123.522 122.820 -0.074 0.000 1.898 405 A HA 0.047 4.369 4.320 0.004 0.000 0.216 405 A C 2.292 179.899 177.584 0.037 0.000 1.181 405 A CA 1.904 53.878 52.037 -0.105 0.000 0.620 405 A CB -0.348 18.601 19.000 -0.085 0.000 0.819 405 A HN 0.364 nan 8.150 nan 0.000 0.442 406 K N -1.223 119.253 120.400 0.126 0.000 2.063 406 K HA -0.204 4.119 4.320 0.004 0.000 0.208 406 K C 1.932 178.586 176.600 0.090 0.000 1.048 406 K CA 1.903 58.343 56.287 0.255 0.000 0.928 406 K CB -0.316 32.373 32.500 0.315 0.000 0.713 406 K HN 0.650 nan 8.250 nan 0.000 0.442 407 H N -0.326 118.648 119.070 -0.159 0.000 2.428 407 H HA 0.058 4.616 4.556 0.004 0.000 0.296 407 H C 1.883 177.062 175.328 -0.248 0.000 1.062 407 H CA 1.143 56.996 56.048 -0.324 0.000 1.350 407 H CB -0.070 29.400 29.762 -0.486 0.000 1.403 407 H HN 0.251 nan 8.280 nan 0.000 0.533 408 A N 0.464 123.169 122.820 -0.193 0.000 1.908 408 A HA -0.211 4.111 4.320 0.004 0.000 0.218 408 A C 2.055 179.576 177.584 -0.105 0.000 1.181 408 A CA 1.529 53.330 52.037 -0.393 0.000 0.627 408 A CB -0.957 17.416 19.000 -1.044 0.000 0.818 408 A HN 0.598 nan 8.150 nan 0.000 0.445 409 W N 0.796 122.031 121.300 -0.109 0.000 2.378 409 W HA -0.119 4.543 4.660 0.004 0.000 0.313 409 W C 2.366 178.832 176.519 -0.087 0.000 1.197 409 W CA 1.519 58.883 57.345 0.033 0.000 1.304 409 W CB -0.858 28.646 29.460 0.073 0.000 1.148 409 W HN 0.354 nan 8.180 nan 0.000 0.494 410 R N 0.226 120.609 120.500 -0.194 0.000 2.119 410 R HA -0.225 4.117 4.340 0.004 0.000 0.246 410 R C 1.582 177.685 176.300 -0.328 0.000 1.146 410 R CA 1.982 57.727 56.100 -0.592 0.000 0.962 410 R CB -0.580 28.953 30.300 -1.279 0.000 0.863 410 R HN 0.144 nan 8.270 nan 0.000 0.442 411 N N -0.026 118.547 118.700 -0.212 0.000 2.461 411 N HA 0.017 4.759 4.740 0.004 0.000 0.188 411 N C -0.452 175.013 175.510 -0.075 0.000 1.134 411 N CA 0.598 53.564 53.050 -0.140 0.000 0.878 411 N CB 0.537 38.952 38.487 -0.119 0.000 0.972 411 N HN 0.159 nan 8.380 nan 0.000 0.456 412 A N 1.058 123.883 122.820 0.008 0.000 2.544 412 A HA 0.190 4.513 4.320 0.004 0.000 0.301 412 A C 1.375 178.960 177.584 0.000 0.000 1.368 412 A CA -0.308 51.749 52.037 0.033 0.000 1.045 412 A CB -0.150 18.938 19.000 0.147 0.000 1.129 412 A HN 0.257 nan 8.150 nan 0.000 0.540 413 S N 2.619 118.280 115.700 -0.064 0.000 2.474 413 S HA -0.127 4.346 4.470 0.004 0.000 0.235 413 S C 1.382 175.956 174.600 -0.043 0.000 0.997 413 S CA 0.928 59.094 58.200 -0.056 0.000 0.949 413 S CB -0.187 62.948 63.200 -0.108 0.000 0.766 413 S HN 0.753 nan 8.310 nan 0.000 0.517 414 R N -0.325 120.119 120.500 -0.094 0.000 2.317 414 R HA 0.274 4.617 4.340 0.004 0.000 0.208 414 R C 0.114 176.438 176.300 0.041 0.000 0.914 414 R CA -0.022 56.036 56.100 -0.070 0.000 1.060 414 R CB -0.065 29.991 30.300 -0.407 0.000 1.015 414 R HN 0.435 nan 8.270 nan 0.000 0.498 415 C N 0.493 119.809 119.300 0.027 0.000 2.285 415 C HA 0.247 4.710 4.460 0.004 0.000 0.335 415 C C 1.865 176.840 174.990 -0.024 0.000 1.267 415 C CA -0.664 58.396 59.018 0.071 0.000 1.762 415 C CB 0.703 28.556 27.740 0.188 0.000 2.365 415 C HN 0.267 nan 8.230 nan 0.000 0.527 416 V N 5.870 125.728 119.914 -0.092 0.000 3.306 416 V HA 0.194 4.317 4.120 0.004 0.000 0.264 416 V C 1.847 177.966 176.094 0.041 0.000 1.149 416 V CA 2.092 64.233 62.300 -0.264 0.000 1.143 416 V CB -0.091 31.586 31.823 -0.245 0.000 0.767 416 V HN 1.086 nan 8.190 nan 0.000 0.476 417 G N -0.714 108.156 108.800 0.116 0.000 3.314 417 G HA2 0.023 3.986 3.960 0.004 0.000 0.238 417 G HA3 0.023 3.986 3.960 0.004 0.000 0.238 417 G C 1.280 176.249 174.900 0.115 0.000 1.184 417 G CA -0.313 44.871 45.100 0.141 0.000 0.806 417 G HN 0.428 nan 8.290 nan 0.000 0.536 418 R N -0.246 120.278 120.500 0.039 0.000 2.316 418 R HA 0.156 4.499 4.340 0.004 0.000 0.202 418 R C 2.048 177.879 176.300 -0.781 0.000 1.029 418 R CA 0.013 55.888 56.100 -0.375 0.000 1.018 418 R CB -0.165 30.020 30.300 -0.193 0.000 0.888 418 R HN 0.438 nan 8.270 nan 0.000 0.471 419 I N 1.108 121.319 120.570 -0.599 0.000 2.502 419 I HA -0.299 3.873 4.170 0.004 0.000 0.258 419 I C 1.350 177.286 176.117 -0.301 0.000 1.172 419 I CA 1.423 62.472 61.300 -0.417 0.000 1.430 419 I CB 0.170 38.138 38.000 -0.053 0.000 1.086 419 I HN 0.210 nan 8.210 nan 0.000 0.440 420 Q N 0.281 119.863 119.800 -0.364 0.000 2.360 420 Q HA -0.087 4.256 4.340 0.004 0.000 0.202 420 Q C 1.596 177.098 176.000 -0.831 0.000 0.915 420 Q CA 0.378 55.962 55.803 -0.365 0.000 0.943 420 Q CB -0.159 28.542 28.738 -0.062 0.000 1.064 420 Q HN 0.798 nan 8.270 nan 0.000 0.511 421 W N 1.166 121.723 121.300 -1.238 0.000 2.331 421 W HA -0.196 4.467 4.660 0.004 0.000 0.291 421 W C 1.302 177.440 176.519 -0.634 0.000 1.214 421 W CA 1.504 57.923 57.345 -1.544 0.000 1.228 421 W CB -1.167 27.605 29.460 -1.145 0.000 1.135 421 W HN 0.159 nan 8.180 nan 0.000 0.537 422 S N 0.781 115.602 115.700 -1.465 0.000 2.561 422 S HA 0.030 4.502 4.470 0.004 0.000 0.225 422 S C 0.528 174.831 174.600 -0.494 0.000 0.977 422 S CA 0.245 57.696 58.200 -1.249 0.000 0.926 422 S CB -0.389 61.907 63.200 -1.507 0.000 0.769 422 S HN 0.210 nan 8.310 nan 0.000 0.533 423 K N 1.345 121.569 120.400 -0.293 0.000 2.419 423 K HA 0.569 4.892 4.320 0.004 0.000 0.244 423 K C -1.436 175.246 176.600 0.137 0.000 1.045 423 K CA -0.356 55.896 56.287 -0.058 0.000 1.004 423 K CB 1.323 33.819 32.500 -0.007 0.000 1.376 423 K HN 0.214 nan 8.250 nan 0.000 0.460 424 L N 2.059 123.347 121.223 0.108 0.000 2.476 424 L HA 0.321 4.664 4.340 0.004 0.000 0.269 424 L C -1.425 175.434 176.870 -0.017 0.000 0.965 424 L CA -0.544 54.392 54.840 0.160 0.000 0.845 424 L CB 1.983 44.208 42.059 0.277 0.000 1.259 424 L HN 0.383 nan 8.230 nan 0.000 0.403 425 Q N 2.972 122.712 119.800 -0.099 0.000 2.295 425 Q HA 0.550 4.893 4.340 0.004 0.000 0.259 425 Q C -1.471 174.196 176.000 -0.555 0.000 0.976 425 Q CA 0.018 55.587 55.803 -0.390 0.000 0.923 425 Q CB 1.188 29.590 28.738 -0.559 0.000 1.185 425 Q HN 0.539 nan 8.270 nan 0.000 0.410 426 V N 6.164 125.745 119.914 -0.554 0.000 2.370 426 V HA 0.413 4.535 4.120 0.004 0.000 0.283 426 V C -0.750 174.996 176.094 -0.579 0.000 1.023 426 V CA -0.563 61.475 62.300 -0.436 0.000 0.857 426 V CB 0.511 32.197 31.823 -0.229 0.000 0.985 426 V HN 0.639 nan 8.190 nan 0.000 0.443 427 F N 2.671 122.493 119.950 -0.213 0.000 2.404 427 F HA 0.397 4.926 4.527 0.004 0.000 0.354 427 F C 0.464 176.104 175.800 -0.266 0.000 1.122 427 F CA -0.950 56.925 58.000 -0.209 0.000 1.080 427 F CB 1.137 40.027 39.000 -0.182 0.000 1.131 427 F HN 0.414 nan 8.300 nan 0.000 0.471 428 D N 3.112 123.482 120.400 -0.050 0.000 2.380 428 D HA 0.390 5.033 4.640 0.004 0.000 0.230 428 D C 0.020 176.148 176.300 -0.287 0.000 1.154 428 D CA 0.004 53.904 54.000 -0.166 0.000 0.859 428 D CB 1.231 41.976 40.800 -0.092 0.000 1.045 428 D HN 0.617 nan 8.370 nan 0.000 0.495 429 A N 4.557 127.032 122.820 -0.574 0.000 2.630 429 A HA 0.168 4.491 4.320 0.004 0.000 0.290 429 A C 1.540 178.836 177.584 -0.480 0.000 1.267 429 A CA -0.393 51.054 52.037 -0.983 0.000 0.950 429 A CB -0.005 17.878 19.000 -1.862 0.000 1.144 429 A HN 0.542 nan 8.150 nan 0.000 0.527 430 R N 0.507 120.856 120.500 -0.251 0.000 2.280 430 R HA -0.071 4.271 4.340 0.004 0.000 0.207 430 R C 0.704 176.961 176.300 -0.072 0.000 1.043 430 R CA 1.158 57.177 56.100 -0.135 0.000 1.006 430 R CB 0.033 30.302 30.300 -0.053 0.000 0.885 430 R HN 0.653 nan 8.270 nan 0.000 0.467 431 D N -0.637 119.754 120.400 -0.014 0.000 2.340 431 D HA -0.063 4.580 4.640 0.004 0.000 0.220 431 D C 0.318 176.703 176.300 0.140 0.000 1.039 431 D CA -0.219 53.825 54.000 0.073 0.000 0.866 431 D CB -0.474 40.394 40.800 0.112 0.000 0.913 431 D HN -0.002 nan 8.370 nan 0.000 0.523 432 C N 1.309 120.687 119.300 0.130 0.000 2.644 432 C HA 0.440 4.903 4.460 0.004 0.000 0.417 432 C C 1.882 177.048 174.990 0.294 0.000 1.304 432 C CA 0.758 59.945 59.018 0.282 0.000 2.035 432 C CB 0.003 27.978 27.740 0.392 0.000 2.673 432 C HN 0.572 nan 8.230 nan 0.000 0.602 433 T N 0.430 115.207 114.554 0.371 0.000 2.966 433 T HA 0.262 4.615 4.350 0.004 0.000 0.254 433 T C 0.353 175.256 174.700 0.338 0.000 0.961 433 T CA 0.655 62.991 62.100 0.394 0.000 0.915 433 T CB -0.093 68.920 68.868 0.242 0.000 1.186 433 T HN 0.890 nan 8.240 nan 0.000 0.505 434 T N -1.680 113.051 114.554 0.295 0.000 2.883 434 T HA 0.806 5.159 4.350 0.004 0.000 0.296 434 T C 1.385 176.195 174.700 0.183 0.000 1.117 434 T CA -0.217 62.003 62.100 0.200 0.000 1.006 434 T CB 1.519 70.512 68.868 0.208 0.000 1.191 434 T HN 0.111 nan 8.240 nan 0.000 0.508 435 A N 0.320 123.221 122.820 0.135 0.000 1.902 435 A HA -0.057 4.265 4.320 0.004 0.000 0.217 435 A C 1.964 179.542 177.584 -0.010 0.000 1.181 435 A CA 1.955 54.048 52.037 0.094 0.000 0.623 435 A CB -1.520 17.581 19.000 0.169 0.000 0.818 435 A HN 1.022 nan 8.150 nan 0.000 0.443 436 H N -0.757 118.383 119.070 0.116 0.000 2.387 436 H HA -0.045 4.514 4.556 0.004 0.000 0.299 436 H C 2.359 177.692 175.328 0.009 0.000 1.099 436 H CA 1.607 57.650 56.048 -0.008 0.000 1.315 436 H CB -0.267 29.583 29.762 0.147 0.000 1.380 436 H HN 0.499 nan 8.280 nan 0.000 0.513 437 G N -0.028 108.900 108.800 0.214 0.000 2.418 437 G HA2 -0.251 3.712 3.960 0.004 0.000 0.217 437 G HA3 -0.251 3.712 3.960 0.004 0.000 0.217 437 G C 1.598 176.674 174.900 0.293 0.000 1.158 437 G CA 0.969 46.205 45.100 0.227 0.000 0.771 437 G HN 0.289 nan 8.290 nan 0.000 0.545 438 M N -0.480 119.237 119.600 0.194 0.000 2.086 438 M HA 0.051 4.534 4.480 0.004 0.000 0.261 438 M C 2.311 178.685 176.300 0.122 0.000 1.067 438 M CA 1.274 56.641 55.300 0.111 0.000 1.116 438 M CB -0.446 31.974 32.600 -0.300 0.000 1.348 438 M HN 0.286 nan 8.290 nan 0.000 0.407 439 F N 1.326 121.096 119.950 -0.300 0.000 2.126 439 F HA -0.302 4.227 4.527 0.004 0.000 0.299 439 F C 2.101 177.798 175.800 -0.171 0.000 1.096 439 F CA 2.005 59.751 58.000 -0.423 0.000 1.255 439 F CB -0.232 38.097 39.000 -1.119 0.000 0.997 439 F HN 0.173 nan 8.300 nan 0.000 0.479 440 N N -0.572 117.980 118.700 -0.247 0.000 2.084 440 N HA -0.247 4.496 4.740 0.004 0.000 0.190 440 N C 1.806 177.162 175.510 -0.256 0.000 1.030 440 N CA 1.911 54.768 53.050 -0.321 0.000 0.849 440 N CB -0.669 37.701 38.487 -0.195 0.000 1.012 440 N HN 0.476 nan 8.380 nan 0.000 0.423 441 Y N 0.290 120.550 120.300 -0.067 0.000 2.165 441 Y HA -0.117 4.436 4.550 0.004 0.000 0.286 441 Y C 2.106 177.954 175.900 -0.086 0.000 1.155 441 Y CA 1.194 59.266 58.100 -0.047 0.000 1.164 441 Y CB -0.076 38.459 38.460 0.125 0.000 0.978 441 Y HN 0.137 nan 8.280 nan 0.000 0.513 442 I N -1.728 118.911 120.570 0.115 0.000 2.353 442 I HA -0.310 3.863 4.170 0.004 0.000 0.248 442 I C 2.259 178.306 176.117 -0.117 0.000 1.119 442 I CA 0.582 61.892 61.300 0.016 0.000 1.417 442 I CB -0.392 37.628 38.000 0.034 0.000 1.078 442 I HN 0.315 nan 8.210 nan 0.000 0.421 443 C N 0.923 120.048 119.300 -0.291 0.000 2.413 443 C HA -0.153 4.310 4.460 0.004 0.000 0.276 443 C C 2.608 177.499 174.990 -0.164 0.000 1.248 443 C CA 0.961 59.801 59.018 -0.295 0.000 1.742 443 C CB -1.377 26.063 27.740 -0.499 0.000 2.017 443 C HN 0.556 nan 8.230 nan 0.000 0.481 444 N N -0.223 118.365 118.700 -0.188 0.000 2.188 444 N HA -0.127 4.615 4.740 0.004 0.000 0.184 444 N C 1.447 176.859 175.510 -0.163 0.000 1.018 444 N CA 1.381 54.313 53.050 -0.196 0.000 0.858 444 N CB -0.833 37.470 38.487 -0.306 0.000 0.989 444 N HN 0.779 nan 8.380 nan 0.000 0.426 445 H N 0.252 119.165 119.070 -0.262 0.000 2.326 445 H HA 0.013 4.571 4.556 0.004 0.000 0.301 445 H C 1.790 177.143 175.328 0.041 0.000 1.081 445 H CA 1.313 57.276 56.048 -0.142 0.000 1.334 445 H CB 0.140 29.866 29.762 -0.060 0.000 1.385 445 H HN -0.108 nan 8.280 nan 0.000 0.504 446 V N 1.022 121.078 119.914 0.238 0.000 2.343 446 V HA -0.246 3.877 4.120 0.004 0.000 0.247 446 V C 2.510 178.683 176.094 0.131 0.000 1.051 446 V CA 2.244 64.643 62.300 0.164 0.000 1.036 446 V CB -0.510 31.329 31.823 0.027 0.000 0.654 446 V HN 0.416 nan 8.190 nan 0.000 0.451 447 K N -0.922 119.525 120.400 0.078 0.000 2.025 447 K HA -0.221 4.101 4.320 0.004 0.000 0.207 447 K C 2.272 178.929 176.600 0.094 0.000 1.049 447 K CA 1.807 58.129 56.287 0.057 0.000 0.933 447 K CB -0.375 32.135 32.500 0.016 0.000 0.714 447 K HN 0.503 nan 8.250 nan 0.000 0.438 448 Y N 0.801 121.114 120.300 0.022 0.000 2.097 448 Y HA -0.269 4.284 4.550 0.004 0.000 0.282 448 Y C 1.987 177.950 175.900 0.105 0.000 1.152 448 Y CA 2.005 60.149 58.100 0.075 0.000 1.136 448 Y CB -0.427 38.117 38.460 0.139 0.000 0.975 448 Y HN 0.171 nan 8.280 nan 0.000 0.498 449 A N -0.792 122.193 122.820 0.275 0.000 1.933 449 A HA -0.159 4.163 4.320 0.004 0.000 0.218 449 A C 2.200 179.845 177.584 0.101 0.000 1.175 449 A CA 2.166 54.329 52.037 0.209 0.000 0.628 449 A CB -1.290 17.896 19.000 0.310 0.000 0.814 449 A HN 0.533 nan 8.150 nan 0.000 0.444 450 T N -0.239 114.371 114.554 0.094 0.000 2.737 450 T HA -0.121 4.232 4.350 0.004 0.000 0.265 450 T C 1.123 175.826 174.700 0.004 0.000 1.038 450 T CA 1.386 63.526 62.100 0.067 0.000 1.144 450 T CB -0.414 68.494 68.868 0.066 0.000 0.866 450 T HN 0.663 nan 8.240 nan 0.000 0.434 451 N N 1.104 119.776 118.700 -0.046 0.000 2.716 451 N HA -0.230 4.513 4.740 0.004 0.000 0.250 451 N C -0.311 175.168 175.510 -0.052 0.000 1.033 451 N CA 0.766 53.762 53.050 -0.090 0.000 0.727 451 N CB -1.558 36.831 38.487 -0.164 0.000 0.950 451 N HN 0.584 nan 8.380 nan 0.000 0.541 452 K N -2.624 117.759 120.400 -0.028 0.000 3.020 452 K HA -0.237 4.086 4.320 0.004 0.000 0.266 452 K C 1.058 177.640 176.600 -0.030 0.000 1.067 452 K CA 1.030 57.302 56.287 -0.025 0.000 0.780 452 K CB -1.777 30.706 32.500 -0.029 0.000 1.220 452 K HN 0.958 nan 8.250 nan 0.000 0.483 453 G N 0.583 109.371 108.800 -0.020 0.000 2.278 453 G HA2 -0.299 3.663 3.960 0.004 0.000 0.210 453 G HA3 -0.299 3.663 3.960 0.004 0.000 0.210 453 G C -0.148 174.735 174.900 -0.028 0.000 1.000 453 G CA 0.075 45.162 45.100 -0.022 0.000 0.635 453 G HN 0.452 nan 8.290 nan 0.000 0.495 454 N N 1.256 119.927 118.700 -0.047 0.000 2.868 454 N HA 0.436 5.179 4.740 0.004 0.000 0.252 454 N C 0.011 175.488 175.510 -0.057 0.000 1.130 454 N CA -0.629 52.375 53.050 -0.077 0.000 1.026 454 N CB -0.046 38.392 38.487 -0.082 0.000 1.335 454 N HN 0.127 nan 8.380 nan 0.000 0.516 455 L N 2.694 123.906 121.223 -0.017 0.000 2.456 455 L HA 0.170 4.513 4.340 0.004 0.000 0.272 455 L C 0.620 177.614 176.870 0.208 0.000 1.189 455 L CA 0.719 55.635 54.840 0.127 0.000 0.846 455 L CB 0.515 42.752 42.059 0.296 0.000 1.111 455 L HN 0.390 nan 8.230 nan 0.000 0.475 456 R N 1.586 122.214 120.500 0.213 0.000 2.561 456 R HA 0.456 4.799 4.340 0.004 0.000 0.297 456 R C -0.568 175.910 176.300 0.296 0.000 0.969 456 R CA -0.729 55.523 56.100 0.253 0.000 0.879 456 R CB 1.645 31.964 30.300 0.032 0.000 1.178 456 R HN 0.545 nan 8.270 nan 0.000 0.445 457 S N 1.449 117.320 115.700 0.285 0.000 2.549 457 S HA 0.396 4.868 4.470 0.004 0.000 0.286 457 S C -0.227 174.428 174.600 0.091 0.000 1.314 457 S CA -0.141 58.122 58.200 0.104 0.000 1.062 457 S CB 1.040 64.271 63.200 0.052 0.000 0.865 457 S HN 0.689 nan 8.310 nan 0.000 0.498 458 A N 2.825 125.648 122.820 0.006 0.000 2.606 458 A HA 0.843 5.166 4.320 0.004 0.000 0.293 458 A C -1.168 176.398 177.584 -0.031 0.000 1.082 458 A CA -0.690 51.280 52.037 -0.111 0.000 0.685 458 A CB 1.197 20.055 19.000 -0.236 0.000 1.284 458 A HN 0.800 nan 8.150 nan 0.000 0.408 459 I N 0.135 120.689 120.570 -0.027 0.000 2.769 459 I HA 0.693 4.866 4.170 0.004 0.000 0.298 459 I C -1.072 175.147 176.117 0.169 0.000 1.128 459 I CA -0.147 61.263 61.300 0.184 0.000 1.031 459 I CB 2.483 40.556 38.000 0.120 0.000 1.235 459 I HN 0.591 nan 8.210 nan 0.000 0.423 460 T N 7.568 122.264 114.554 0.235 0.000 2.792 460 T HA 0.584 4.937 4.350 0.004 0.000 0.280 460 T C -0.474 174.057 174.700 -0.282 0.000 0.990 460 T CA -0.245 61.842 62.100 -0.022 0.000 0.960 460 T CB 0.997 69.844 68.868 -0.035 0.000 0.939 460 T HN 0.305 nan 8.240 nan 0.000 0.439 461 I N 3.922 124.231 120.570 -0.434 0.000 2.382 461 I HA 0.415 4.588 4.170 0.004 0.000 0.285 461 I C -0.585 175.253 176.117 -0.465 0.000 1.007 461 I CA -0.694 60.385 61.300 -0.369 0.000 1.142 461 I CB 0.779 38.544 38.000 -0.391 0.000 1.289 461 I HN 0.454 nan 8.210 nan 0.000 0.453 462 F N 6.546 126.434 119.950 -0.103 0.000 2.368 462 F HA 0.452 4.982 4.527 0.004 0.000 0.315 462 F C -1.867 173.809 175.800 -0.208 0.000 1.145 462 F CA -2.292 55.563 58.000 -0.240 0.000 1.095 462 F CB -0.040 38.852 39.000 -0.180 0.000 1.286 462 F HN 0.217 nan 8.300 nan 0.000 0.530 463 P HA -0.010 nan 4.420 nan 0.000 0.265 463 P C -0.994 176.245 177.300 -0.101 0.000 1.187 463 P CA -0.176 62.764 63.100 -0.267 0.000 0.766 463 P CB 0.226 31.601 31.700 -0.541 0.000 0.820 464 Q N 2.824 122.505 119.800 -0.198 0.000 2.443 464 Q HA 0.147 4.489 4.340 0.004 0.000 0.232 464 Q C 0.155 176.030 176.000 -0.209 0.000 1.026 464 Q CA -0.608 54.889 55.803 -0.511 0.000 0.924 464 Q CB 0.710 28.835 28.738 -1.022 0.000 1.256 464 Q HN 0.313 nan 8.270 nan 0.000 0.519 465 R N 0.376 120.757 120.500 -0.198 0.000 2.640 465 R HA -0.013 4.330 4.340 0.004 0.000 0.270 465 R C 0.277 176.532 176.300 -0.075 0.000 1.024 465 R CA 1.121 57.182 56.100 -0.064 0.000 1.085 465 R CB 0.514 30.774 30.300 -0.067 0.000 0.963 465 R HN 0.980 nan 8.270 nan 0.000 0.426 466 T N -0.798 113.754 114.554 -0.005 0.000 3.479 466 T HA 0.016 4.368 4.350 0.004 0.000 0.197 466 T C 0.888 175.588 174.700 -0.000 0.000 0.912 466 T CA 0.254 62.341 62.100 -0.022 0.000 1.281 466 T CB -0.286 68.560 68.868 -0.037 0.000 1.588 466 T HN 0.713 nan 8.240 nan 0.000 0.389 467 D N 0.786 121.210 120.400 0.039 0.000 2.349 467 D HA 0.308 4.950 4.640 0.004 0.000 0.214 467 D C 1.628 177.969 176.300 0.068 0.000 1.063 467 D CA 0.632 54.665 54.000 0.057 0.000 0.847 467 D CB -0.420 40.426 40.800 0.078 0.000 0.933 467 D HN 0.953 nan 8.370 nan 0.000 0.513 468 G N 0.752 109.597 108.800 0.075 0.000 2.179 468 G HA2 -0.374 3.589 3.960 0.004 0.000 0.260 468 G HA3 -0.374 3.589 3.960 0.004 0.000 0.260 468 G C 0.987 175.914 174.900 0.046 0.000 0.977 468 G CA 0.480 45.609 45.100 0.048 0.000 0.641 468 G HN 0.463 nan 8.290 nan 0.000 0.533 469 K N -0.637 119.821 120.400 0.096 0.000 2.358 469 K HA 0.293 4.616 4.320 0.004 0.000 0.200 469 K C 0.703 177.202 176.600 -0.168 0.000 1.030 469 K CA 0.242 56.520 56.287 -0.015 0.000 1.097 469 K CB 0.325 32.816 32.500 -0.016 0.000 0.862 469 K HN 0.509 nan 8.250 nan 0.000 0.534 470 H N -0.048 119.023 119.070 0.002 0.000 2.575 470 H HA 0.177 4.736 4.556 0.004 0.000 0.256 470 H C -1.031 174.296 175.328 -0.002 0.000 1.162 470 H CA -0.835 55.209 56.048 -0.008 0.000 0.969 470 H CB 0.218 29.993 29.762 0.022 0.000 1.796 470 H HN -0.008 nan 8.280 nan 0.000 0.607 471 D N 0.424 120.873 120.400 0.082 0.000 2.443 471 D HA 0.002 4.645 4.640 0.004 0.000 0.239 471 D C -0.037 176.293 176.300 0.049 0.000 1.136 471 D CA 0.394 54.466 54.000 0.121 0.000 0.879 471 D CB 0.493 41.341 40.800 0.080 0.000 1.195 471 D HN 0.097 nan 8.370 nan 0.000 0.443 472 F N 2.321 122.306 119.950 0.059 0.000 2.410 472 F HA 0.347 4.877 4.527 0.004 0.000 0.348 472 F C 1.039 176.867 175.800 0.048 0.000 1.106 472 F CA -0.155 57.864 58.000 0.032 0.000 1.163 472 F CB 0.695 39.714 39.000 0.032 0.000 1.129 472 F HN -0.142 nan 8.300 nan 0.000 0.516 473 R N 2.082 122.682 120.500 0.167 0.000 2.651 473 R HA 0.537 4.879 4.340 0.004 0.000 0.278 473 R C -1.641 174.797 176.300 0.230 0.000 1.010 473 R CA -0.981 55.230 56.100 0.186 0.000 0.896 473 R CB 1.964 32.354 30.300 0.150 0.000 1.211 473 R HN 0.345 nan 8.270 nan 0.000 0.456 474 V N 2.758 122.790 119.914 0.197 0.000 2.383 474 V HA 0.158 4.281 4.120 0.004 0.000 0.275 474 V C 0.318 176.597 176.094 0.309 0.000 1.036 474 V CA -0.395 62.032 62.300 0.212 0.000 0.889 474 V CB 1.186 33.074 31.823 0.108 0.000 0.985 474 V HN 0.739 nan 8.190 nan 0.000 0.459 475 W N 2.108 123.463 121.300 0.091 0.000 2.476 475 W HA 0.071 4.734 4.660 0.004 0.000 0.281 475 W C 1.073 177.628 176.519 0.060 0.000 1.230 475 W CA -0.484 56.998 57.345 0.229 0.000 1.287 475 W CB -0.648 29.086 29.460 0.456 0.000 1.108 475 W HN 0.525 nan 8.180 nan 0.000 0.567 476 N N 0.321 119.019 118.700 -0.003 0.000 2.353 476 N HA -0.037 4.706 4.740 0.004 0.000 0.248 476 N C 1.357 176.673 175.510 -0.323 0.000 1.240 476 N CA 1.030 53.721 53.050 -0.598 0.000 0.862 476 N CB 0.606 38.881 38.487 -0.354 0.000 1.086 476 N HN -0.061 nan 8.380 nan 0.000 0.453 477 S N 1.005 116.484 115.700 -0.369 0.000 2.414 477 S HA -0.038 4.434 4.470 0.004 0.000 0.227 477 S C 0.290 174.784 174.600 -0.177 0.000 1.022 477 S CA 0.600 58.694 58.200 -0.176 0.000 0.958 477 S CB 0.073 63.221 63.200 -0.086 0.000 0.797 477 S HN 0.654 nan 8.310 nan 0.000 0.493 478 Q N -0.556 119.115 119.800 -0.215 0.000 2.423 478 Q HA 0.516 4.859 4.340 0.004 0.000 0.278 478 Q C 0.255 176.106 176.000 -0.248 0.000 1.097 478 Q CA -0.576 55.099 55.803 -0.213 0.000 0.809 478 Q CB 1.971 30.625 28.738 -0.140 0.000 1.391 478 Q HN 0.101 nan 8.270 nan 0.000 0.428 479 L N 0.510 121.588 121.223 -0.242 0.000 2.083 479 L HA -0.009 4.334 4.340 0.004 0.000 0.209 479 L C 0.567 177.283 176.870 -0.257 0.000 1.083 479 L CA 1.342 56.053 54.840 -0.214 0.000 0.752 479 L CB -0.040 41.893 42.059 -0.211 0.000 0.899 479 L HN 0.491 nan 8.230 nan 0.000 0.433 480 I N -0.188 120.150 120.570 -0.386 0.000 2.439 480 I HA 0.356 4.529 4.170 0.004 0.000 0.285 480 I C -0.270 175.254 176.117 -0.989 0.000 1.021 480 I CA -0.319 60.604 61.300 -0.629 0.000 1.091 480 I CB 1.630 39.217 38.000 -0.690 0.000 1.242 480 I HN 0.067 nan 8.210 nan 0.000 0.439 481 R N 4.218 124.261 120.500 -0.761 0.000 2.710 481 R HA 0.497 4.840 4.340 0.004 0.000 0.270 481 R C -1.666 174.378 176.300 -0.426 0.000 1.021 481 R CA -0.947 54.777 56.100 -0.626 0.000 0.889 481 R CB 2.749 32.897 30.300 -0.254 0.000 1.243 481 R HN 0.392 nan 8.270 nan 0.000 0.464 482 Y N 0.409 120.703 120.300 -0.009 0.000 2.299 482 Y HA 0.410 4.963 4.550 0.004 0.000 0.326 482 Y C 0.880 176.836 175.900 0.094 0.000 1.164 482 Y CA -0.679 57.487 58.100 0.110 0.000 1.234 482 Y CB 1.366 39.995 38.460 0.282 0.000 1.219 482 Y HN 0.594 nan 8.280 nan 0.000 0.497 483 A N 1.857 124.829 122.820 0.254 0.000 2.425 483 A HA 0.533 4.856 4.320 0.004 0.000 0.242 483 A C 0.482 177.976 177.584 -0.150 0.000 1.077 483 A CA 0.314 52.349 52.037 -0.004 0.000 0.781 483 A CB -0.225 18.779 19.000 0.006 0.000 1.020 483 A HN 0.889 nan 8.150 nan 0.000 0.494 484 G N -0.254 108.353 108.800 -0.321 0.000 2.495 484 G HA2 0.587 4.550 3.960 0.004 0.000 0.318 484 G HA3 0.587 4.550 3.960 0.004 0.000 0.318 484 G C -1.413 173.232 174.900 -0.425 0.000 1.257 484 G CA -0.337 44.597 45.100 -0.277 0.000 0.962 484 G HN 0.558 nan 8.290 nan 0.000 0.483 485 Y N 0.783 121.103 120.300 0.032 0.000 2.326 485 Y HA 0.443 4.996 4.550 0.004 0.000 0.329 485 Y C 0.361 176.261 175.900 -0.000 0.000 0.973 485 Y CA -1.068 57.045 58.100 0.022 0.000 1.162 485 Y CB 2.452 40.922 38.460 0.017 0.000 1.147 485 Y HN 0.449 nan 8.280 nan 0.000 0.456 486 K N 3.310 123.784 120.400 0.123 0.000 2.322 486 K HA 0.206 4.528 4.320 0.004 0.000 0.283 486 K C -0.302 176.339 176.600 0.068 0.000 1.042 486 K CA -0.210 56.118 56.287 0.069 0.000 0.958 486 K CB 0.552 33.075 32.500 0.040 0.000 0.984 486 K HN 0.529 nan 8.250 nan 0.000 0.473 487 Q N 4.208 124.034 119.800 0.044 0.000 2.212 487 Q HA 0.198 4.540 4.340 0.004 0.000 0.238 487 Q C -1.687 174.320 176.000 0.012 0.000 0.955 487 Q CA -1.957 53.860 55.803 0.024 0.000 0.906 487 Q CB 0.515 29.260 28.738 0.012 0.000 1.215 487 Q HN 0.475 nan 8.270 nan 0.000 0.478 488 P HA -0.166 nan 4.420 nan 0.000 0.218 488 P C 0.478 177.777 177.300 -0.001 0.000 1.148 488 P CA 1.403 64.502 63.100 -0.001 0.000 0.822 488 P CB 0.142 31.838 31.700 -0.008 0.000 0.784 489 D N -1.926 118.473 120.400 -0.001 0.000 2.349 489 D HA 0.079 4.721 4.640 0.004 0.000 0.224 489 D C 1.451 177.752 176.300 0.002 0.000 1.029 489 D CA 0.657 54.656 54.000 -0.001 0.000 0.879 489 D CB -0.823 39.974 40.800 -0.004 0.000 0.906 489 D HN 0.238 nan 8.370 nan 0.000 0.528 490 G N -0.009 108.795 108.800 0.006 0.000 2.217 490 G HA2 -0.301 3.661 3.960 0.004 0.000 0.246 490 G HA3 -0.301 3.661 3.960 0.004 0.000 0.246 490 G C 0.512 175.418 174.900 0.010 0.000 0.990 490 G CA 0.437 45.542 45.100 0.009 0.000 0.627 490 G HN 0.859 nan 8.290 nan 0.000 0.522 491 S N -0.189 115.517 115.700 0.009 0.000 2.608 491 S HA 0.647 5.119 4.470 0.004 0.000 0.261 491 S C 0.070 174.679 174.600 0.015 0.000 1.314 491 S CA 0.804 59.010 58.200 0.009 0.000 0.992 491 S CB 1.729 64.933 63.200 0.005 0.000 0.935 491 S HN 0.701 nan 8.310 nan 0.000 0.564 492 T N 1.861 116.421 114.554 0.010 0.000 2.841 492 T HA 0.524 4.877 4.350 0.004 0.000 0.283 492 T C -0.896 173.814 174.700 0.016 0.000 1.000 492 T CA -0.557 61.553 62.100 0.016 0.000 0.977 492 T CB 1.176 70.037 68.868 -0.012 0.000 0.979 492 T HN 0.596 nan 8.240 nan 0.000 0.446 493 L N 3.374 124.640 121.223 0.071 0.000 2.295 493 L HA 0.768 5.111 4.340 0.004 0.000 0.285 493 L C 0.697 177.639 176.870 0.121 0.000 1.035 493 L CA 1.102 55.995 54.840 0.089 0.000 0.806 493 L CB 0.091 42.220 42.059 0.116 0.000 1.214 493 L HN 0.987 nan 8.230 nan 0.000 0.426 494 G N 4.013 112.819 108.800 0.009 0.000 2.512 494 G HA2 -0.231 3.732 3.960 0.004 0.000 0.240 494 G HA3 -0.231 3.732 3.960 0.004 0.000 0.240 494 G C -0.728 173.964 174.900 -0.346 0.000 1.246 494 G CA 0.041 45.119 45.100 -0.036 0.000 0.919 494 G HN 0.857 nan 8.290 nan 0.000 0.577 495 D N 1.586 121.872 120.400 -0.190 0.000 2.347 495 D HA 0.545 5.188 4.640 0.004 0.000 0.235 495 D C -0.963 175.266 176.300 -0.120 0.000 1.149 495 D CA -1.950 51.890 54.000 -0.266 0.000 0.850 495 D CB 1.385 42.325 40.800 0.232 0.000 1.061 495 D HN -0.004 nan 8.370 nan 0.000 0.487 496 P HA -0.070 nan 4.420 nan 0.000 0.222 496 P C 0.941 178.248 177.300 0.011 0.000 1.147 496 P CA 0.818 63.888 63.100 -0.051 0.000 0.790 496 P CB 0.259 31.931 31.700 -0.046 0.000 0.780 497 A N -0.069 122.782 122.820 0.051 0.000 2.019 497 A HA -0.163 4.160 4.320 0.004 0.000 0.219 497 A C 1.731 179.371 177.584 0.094 0.000 1.164 497 A CA 1.521 53.613 52.037 0.091 0.000 0.644 497 A CB -0.969 18.115 19.000 0.140 0.000 0.805 497 A HN 0.172 nan 8.150 nan 0.000 0.449 498 N N -0.346 118.404 118.700 0.083 0.000 2.235 498 N HA 0.123 4.866 4.740 0.004 0.000 0.209 498 N C 1.203 176.737 175.510 0.041 0.000 1.122 498 N CA 0.307 53.411 53.050 0.090 0.000 0.845 498 N CB 0.475 39.026 38.487 0.107 0.000 1.004 498 N HN 0.217 nan 8.380 nan 0.000 0.499 499 V N 1.310 121.225 119.914 0.002 0.000 2.252 499 V HA -0.302 3.821 4.120 0.004 0.000 0.249 499 V C 2.655 178.720 176.094 -0.049 0.000 1.056 499 V CA 1.930 64.208 62.300 -0.037 0.000 1.022 499 V CB -0.437 31.376 31.823 -0.016 0.000 0.641 499 V HN 0.387 nan 8.190 nan 0.000 0.445 500 Q N -0.985 118.794 119.800 -0.034 0.000 2.050 500 Q HA -0.247 4.096 4.340 0.004 0.000 0.202 500 Q C 2.209 178.065 176.000 -0.239 0.000 0.980 500 Q CA 2.278 58.011 55.803 -0.117 0.000 0.840 500 Q CB -0.252 28.435 28.738 -0.085 0.000 0.898 500 Q HN 0.623 nan 8.270 nan 0.000 0.424 501 F N 1.177 120.930 119.950 -0.329 0.000 2.126 501 F HA -0.211 4.318 4.527 0.004 0.000 0.299 501 F C 2.122 177.788 175.800 -0.222 0.000 1.096 501 F CA 2.033 59.816 58.000 -0.361 0.000 1.255 501 F CB -0.581 38.304 39.000 -0.192 0.000 0.997 501 F HN 0.044 nan 8.300 nan 0.000 0.479 502 T N 0.196 114.648 114.554 -0.170 0.000 2.665 502 T HA -0.269 4.084 4.350 0.004 0.000 0.268 502 T C 1.708 176.308 174.700 -0.167 0.000 1.035 502 T CA 2.037 64.020 62.100 -0.196 0.000 1.151 502 T CB -0.449 68.318 68.868 -0.169 0.000 0.862 502 T HN 0.421 nan 8.240 nan 0.000 0.438 503 E N 0.348 120.455 120.200 -0.154 0.000 2.110 503 E HA -0.050 4.302 4.350 0.004 0.000 0.193 503 E C 2.179 178.677 176.600 -0.169 0.000 0.988 503 E CA 0.803 57.137 56.400 -0.110 0.000 0.804 503 E CB -0.279 29.360 29.700 -0.101 0.000 0.745 503 E HN 0.497 nan 8.360 nan 0.000 0.458 504 I N 0.529 120.921 120.570 -0.297 0.000 2.179 504 I HA -0.322 3.851 4.170 0.004 0.000 0.242 504 I C 2.365 178.306 176.117 -0.293 0.000 1.088 504 I CA 0.674 61.795 61.300 -0.298 0.000 1.357 504 I CB -0.279 37.496 38.000 -0.374 0.000 1.051 504 I HN 0.267 nan 8.210 nan 0.000 0.409 505 C N 0.799 119.841 119.300 -0.431 0.000 2.413 505 C HA -0.162 4.300 4.460 0.004 0.000 0.276 505 C C 2.735 177.714 174.990 -0.018 0.000 1.236 505 C CA 0.651 59.478 59.018 -0.318 0.000 1.735 505 C CB -0.851 26.597 27.740 -0.487 0.000 2.031 505 C HN 0.426 nan 8.230 nan 0.000 0.474 506 I N 0.242 120.854 120.570 0.070 0.000 2.179 506 I HA -0.285 3.888 4.170 0.004 0.000 0.242 506 I C 2.823 178.941 176.117 0.001 0.000 1.088 506 I CA 1.661 63.024 61.300 0.105 0.000 1.357 506 I CB -0.681 37.378 38.000 0.099 0.000 1.051 506 I HN 0.453 nan 8.210 nan 0.000 0.409 507 Q N 0.409 120.176 119.800 -0.054 0.000 2.181 507 Q HA -0.255 4.088 4.340 0.004 0.000 0.205 507 Q C 2.014 177.954 176.000 -0.099 0.000 0.980 507 Q CA 1.334 57.085 55.803 -0.087 0.000 0.862 507 Q CB 0.096 28.763 28.738 -0.118 0.000 0.905 507 Q HN 0.472 nan 8.270 nan 0.000 0.429 508 Q N -1.457 118.283 119.800 -0.101 0.000 2.472 508 Q HA 0.027 4.370 4.340 0.004 0.000 0.208 508 Q C 1.123 177.078 176.000 -0.075 0.000 0.958 508 Q CA 1.084 56.824 55.803 -0.106 0.000 0.932 508 Q CB 0.797 29.450 28.738 -0.140 0.000 1.007 508 Q HN 0.606 nan 8.270 nan 0.000 0.508 509 G N -0.605 108.176 108.800 -0.032 0.000 2.205 509 G HA2 -0.202 3.761 3.960 0.004 0.000 0.180 509 G HA3 -0.202 3.761 3.960 0.004 0.000 0.180 509 G C -0.473 174.457 174.900 0.050 0.000 1.004 509 G CA -0.273 44.818 45.100 -0.016 0.000 0.670 509 G HN 0.265 nan 8.290 nan 0.000 0.496 510 W N 3.810 125.040 121.300 -0.117 0.000 2.295 510 W HA 0.541 5.204 4.660 0.004 0.000 0.335 510 W C 0.174 176.664 176.519 -0.049 0.000 1.351 510 W CA -0.389 56.904 57.345 -0.087 0.000 1.273 510 W CB 0.673 30.079 29.460 -0.089 0.000 1.214 510 W HN -0.051 nan 8.180 nan 0.000 0.563 511 K N 6.629 126.750 120.400 -0.465 0.000 2.250 511 K HA 0.412 4.734 4.320 0.004 0.000 0.280 511 K C -0.086 175.900 176.600 -1.023 0.000 1.098 511 K CA -0.276 55.688 56.287 -0.538 0.000 0.916 511 K CB 0.317 32.627 32.500 -0.317 0.000 1.209 511 K HN 0.480 nan 8.250 nan 0.000 0.461 512 A N 4.895 127.168 122.820 -0.911 0.000 2.409 512 A HA 0.325 4.648 4.320 0.004 0.000 0.267 512 A C -1.315 175.939 177.584 -0.550 0.000 1.127 512 A CA -1.046 50.374 52.037 -1.028 0.000 0.795 512 A CB 0.217 19.000 19.000 -0.362 0.000 1.061 512 A HN 0.368 nan 8.150 nan 0.000 0.502 513 P HA -0.077 nan 4.420 nan 0.000 0.222 513 P C -0.100 177.056 177.300 -0.239 0.000 1.147 513 P CA 0.429 63.403 63.100 -0.210 0.000 0.790 513 P CB 0.023 31.692 31.700 -0.051 0.000 0.780 514 R N -1.552 118.719 120.500 -0.381 0.000 3.261 514 R HA -0.095 4.248 4.340 0.004 0.000 0.257 514 R C 0.609 176.706 176.300 -0.339 0.000 1.014 514 R CA 0.275 55.902 56.100 -0.787 0.000 0.681 514 R CB -2.588 27.279 30.300 -0.721 0.000 1.155 514 R HN 0.350 nan 8.270 nan 0.000 0.424 515 G N -0.519 108.253 108.800 -0.047 0.000 3.016 515 G HA2 0.436 4.399 3.960 0.004 0.000 0.270 515 G HA3 0.436 4.399 3.960 0.004 0.000 0.270 515 G C 0.237 175.197 174.900 0.101 0.000 1.352 515 G CA -0.608 44.511 45.100 0.032 0.000 1.060 515 G HN 0.200 nan 8.290 nan 0.000 0.538 516 R N -1.576 118.913 120.500 -0.017 0.000 2.200 516 R HA 0.182 4.525 4.340 0.004 0.000 0.208 516 R C -0.111 175.848 176.300 -0.568 0.000 1.033 516 R CA 0.751 56.699 56.100 -0.253 0.000 1.000 516 R CB -0.093 29.973 30.300 -0.390 0.000 0.906 516 R HN 0.341 nan 8.270 nan 0.000 0.462 517 F N 1.066 121.024 119.950 0.013 0.000 2.584 517 F HA 0.293 4.822 4.527 0.004 0.000 0.328 517 F C -1.089 174.752 175.800 0.069 0.000 1.407 517 F CA -1.175 56.622 58.000 -0.338 0.000 1.145 517 F CB 0.941 39.480 39.000 -0.767 0.000 1.440 517 F HN -0.212 nan 8.300 nan 0.000 0.580 518 D N 1.707 122.368 120.400 0.435 0.000 2.280 518 D HA 0.218 4.861 4.640 0.004 0.000 0.243 518 D C 0.135 176.765 176.300 0.550 0.000 1.129 518 D CA -0.083 54.218 54.000 0.501 0.000 0.848 518 D CB 2.487 43.631 40.800 0.574 0.000 1.107 518 D HN -0.018 nan 8.370 nan 0.000 0.471 519 V N 3.653 123.830 119.914 0.440 0.000 2.485 519 V HA -0.017 4.105 4.120 0.004 0.000 0.287 519 V C 1.031 177.187 176.094 0.104 0.000 1.022 519 V CA -0.238 62.177 62.300 0.191 0.000 1.067 519 V CB 0.116 32.002 31.823 0.104 0.000 0.967 519 V HN 0.354 nan 8.190 nan 0.000 0.479 520 L N 8.401 129.576 121.223 -0.079 0.000 2.467 520 L HA 0.264 4.606 4.340 0.004 0.000 0.270 520 L C -1.676 175.002 176.870 -0.320 0.000 1.205 520 L CA -1.288 53.355 54.840 -0.329 0.000 0.828 520 L CB 0.523 42.487 42.059 -0.157 0.000 1.101 520 L HN 0.487 nan 8.230 nan 0.000 0.479 521 P HA 0.151 nan 4.420 nan 0.000 0.274 521 P C -0.874 176.356 177.300 -0.117 0.000 1.237 521 P CA -0.433 62.463 63.100 -0.341 0.000 0.793 521 P CB 0.700 32.047 31.700 -0.588 0.000 0.977 522 L N 1.605 122.845 121.223 0.028 0.000 2.380 522 L HA 0.230 4.573 4.340 0.004 0.000 0.273 522 L C 0.543 177.486 176.870 0.123 0.000 1.138 522 L CA -0.567 54.351 54.840 0.130 0.000 0.832 522 L CB 0.168 42.362 42.059 0.224 0.000 1.124 522 L HN 0.263 nan 8.230 nan 0.000 0.454 523 L N 5.507 126.838 121.223 0.179 0.000 2.316 523 L HA 0.546 4.889 4.340 0.004 0.000 0.280 523 L C -0.907 175.957 176.870 -0.009 0.000 1.006 523 L CA 0.001 54.860 54.840 0.031 0.000 0.836 523 L CB 1.068 43.161 42.059 0.057 0.000 1.221 523 L HN 0.378 nan 8.230 nan 0.000 0.418 524 L N 4.749 125.930 121.223 -0.071 0.000 2.385 524 L HA 0.584 4.926 4.340 0.004 0.000 0.273 524 L C -0.603 176.182 176.870 -0.141 0.000 0.990 524 L CA -0.565 54.264 54.840 -0.018 0.000 0.821 524 L CB 2.029 44.146 42.059 0.097 0.000 1.279 524 L HN 0.596 nan 8.230 nan 0.000 0.412 525 Q N 2.857 122.591 119.800 -0.110 0.000 2.341 525 Q HA 0.743 5.086 4.340 0.004 0.000 0.268 525 Q C -1.396 174.469 176.000 -0.224 0.000 1.013 525 Q CA -0.568 55.138 55.803 -0.162 0.000 0.798 525 Q CB 2.139 30.881 28.738 0.007 0.000 1.253 525 Q HN 0.771 nan 8.270 nan 0.000 0.457 526 A N 4.222 126.834 122.820 -0.347 0.000 2.318 526 A HA 0.386 4.708 4.320 0.004 0.000 0.324 526 A C 0.195 177.263 177.584 -0.861 0.000 1.170 526 A CA -0.361 51.208 52.037 -0.779 0.000 0.810 526 A CB 0.673 19.476 19.000 -0.328 0.000 1.198 526 A HN 1.118 nan 8.150 nan 0.000 0.484 527 N N 0.973 118.746 118.700 -1.546 0.000 2.725 527 N HA -0.249 4.494 4.740 0.004 0.000 0.249 527 N C 1.004 176.360 175.510 -0.258 0.000 1.103 527 N CA 1.398 54.085 53.050 -0.604 0.000 0.707 527 N CB -0.683 37.663 38.487 -0.234 0.000 1.043 527 N HN 2.198 nan 8.380 nan 0.000 0.553 528 G N -1.110 107.533 108.800 -0.261 0.000 2.189 528 G HA2 -0.338 3.624 3.960 0.004 0.000 0.267 528 G HA3 -0.338 3.624 3.960 0.004 0.000 0.267 528 G C 0.219 175.081 174.900 -0.064 0.000 0.975 528 G CA 0.599 45.618 45.100 -0.136 0.000 0.644 528 G HN 0.591 nan 8.290 nan 0.000 0.537 529 N N 1.254 119.880 118.700 -0.123 0.000 2.399 529 N HA 0.264 5.007 4.740 0.004 0.000 0.250 529 N C 0.033 175.481 175.510 -0.103 0.000 1.272 529 N CA -0.163 52.843 53.050 -0.075 0.000 0.928 529 N CB 0.283 38.716 38.487 -0.090 0.000 1.158 529 N HN 0.183 nan 8.380 nan 0.000 0.463 530 D N 1.351 121.705 120.400 -0.076 0.000 2.488 530 D HA 0.086 4.729 4.640 0.004 0.000 0.238 530 D C -1.793 174.283 176.300 -0.374 0.000 1.138 530 D CA -0.410 53.437 54.000 -0.255 0.000 0.873 530 D CB 0.118 40.926 40.800 0.014 0.000 1.183 530 D HN 0.293 nan 8.370 nan 0.000 0.458 531 P HA 0.160 nan 4.420 nan 0.000 0.274 531 P C -0.671 176.383 177.300 -0.411 0.000 1.246 531 P CA -0.267 62.456 63.100 -0.628 0.000 0.795 531 P CB 1.132 32.071 31.700 -1.268 0.000 1.006 532 E N 0.194 120.194 120.200 -0.333 0.000 2.312 532 E HA 0.496 4.849 4.350 0.004 0.000 0.267 532 E C -0.668 175.588 176.600 -0.574 0.000 0.894 532 E CA -0.960 55.191 56.400 -0.415 0.000 0.773 532 E CB 1.756 31.210 29.700 -0.410 0.000 1.241 532 E HN 0.330 nan 8.360 nan 0.000 0.432 533 L N 2.222 123.008 121.223 -0.728 0.000 2.357 533 L HA 0.538 4.881 4.340 0.004 0.000 0.273 533 L C -0.994 175.230 176.870 -1.077 0.000 1.080 533 L CA -0.343 54.123 54.840 -0.624 0.000 0.803 533 L CB 0.433 42.266 42.059 -0.377 0.000 1.174 533 L HN 0.465 nan 8.230 nan 0.000 0.443 534 F N 0.419 120.178 119.950 -0.319 0.000 2.608 534 F HA 0.304 4.833 4.527 0.004 0.000 0.309 534 F C -0.222 175.411 175.800 -0.279 0.000 1.103 534 F CA -0.664 57.034 58.000 -0.505 0.000 0.954 534 F CB 1.770 40.147 39.000 -1.038 0.000 1.267 534 F HN 0.323 nan 8.300 nan 0.000 0.444 535 Q N 3.545 123.336 119.800 -0.015 0.000 2.296 535 Q HA 0.490 4.833 4.340 0.004 0.000 0.257 535 Q C -0.599 175.572 176.000 0.284 0.000 0.942 535 Q CA -0.537 55.341 55.803 0.126 0.000 0.939 535 Q CB 0.970 29.797 28.738 0.147 0.000 1.198 535 Q HN 0.678 nan 8.270 nan 0.000 0.429 536 I N 6.857 127.608 120.570 0.302 0.000 2.683 536 I HA 0.015 4.188 4.170 0.004 0.000 0.286 536 I C -1.914 174.332 176.117 0.215 0.000 1.175 536 I CA -1.589 59.892 61.300 0.302 0.000 1.429 536 I CB 0.302 38.389 38.000 0.145 0.000 1.371 536 I HN 0.460 nan 8.210 nan 0.000 0.569 537 P HA 0.053 nan 4.420 nan 0.000 0.263 537 P C -2.061 175.300 177.300 0.101 0.000 1.195 537 P CA -0.949 62.236 63.100 0.142 0.000 0.762 537 P CB 0.140 31.905 31.700 0.108 0.000 0.799 538 P HA -0.205 nan 4.420 nan 0.000 0.216 538 P C 1.391 178.732 177.300 0.068 0.000 1.150 538 P CA 1.323 64.477 63.100 0.090 0.000 0.837 538 P CB -0.220 31.537 31.700 0.094 0.000 0.786 539 E N -0.381 119.855 120.200 0.059 0.000 2.331 539 E HA -0.162 4.191 4.350 0.004 0.000 0.199 539 E C 1.314 177.935 176.600 0.036 0.000 1.008 539 E CA 1.142 57.568 56.400 0.044 0.000 0.843 539 E CB -0.935 28.788 29.700 0.038 0.000 0.761 539 E HN 0.212 nan 8.360 nan 0.000 0.507 540 L N 0.955 122.201 121.223 0.038 0.000 2.529 540 L HA 0.108 4.451 4.340 0.004 0.000 0.223 540 L C 0.584 177.473 176.870 0.033 0.000 1.113 540 L CA 0.296 55.153 54.840 0.028 0.000 0.861 540 L CB 0.484 42.552 42.059 0.014 0.000 1.012 540 L HN -0.104 nan 8.230 nan 0.000 0.461 541 V N 1.663 121.602 119.914 0.041 0.000 2.304 541 V HA 0.186 4.308 4.120 0.004 0.000 0.262 541 V C 0.023 176.151 176.094 0.056 0.000 1.061 541 V CA -0.771 61.554 62.300 0.043 0.000 0.872 541 V CB 1.067 32.914 31.823 0.040 0.000 1.077 541 V HN 0.002 nan 8.190 nan 0.000 0.480 542 L N 5.781 127.039 121.223 0.058 0.000 2.360 542 L HA 0.436 4.778 4.340 0.004 0.000 0.276 542 L C 0.164 177.069 176.870 0.058 0.000 1.121 542 L CA 0.820 55.685 54.840 0.042 0.000 0.845 542 L CB 0.395 42.471 42.059 0.030 0.000 1.143 542 L HN 0.643 nan 8.230 nan 0.000 0.452 543 E N 3.326 123.541 120.200 0.025 0.000 2.312 543 E HA 0.604 4.956 4.350 0.004 0.000 0.267 543 E C -1.499 175.054 176.600 -0.077 0.000 0.894 543 E CA -0.992 55.425 56.400 0.029 0.000 0.773 543 E CB 2.534 32.286 29.700 0.088 0.000 1.241 543 E HN 0.366 nan 8.360 nan 0.000 0.432 544 V N 3.162 123.007 119.914 -0.115 0.000 2.409 544 V HA 0.299 4.422 4.120 0.004 0.000 0.290 544 V C -2.361 173.707 176.094 -0.044 0.000 1.017 544 V CA -1.948 60.231 62.300 -0.201 0.000 0.841 544 V CB 1.289 32.752 31.823 -0.601 0.000 1.003 544 V HN 0.538 nan 8.190 nan 0.000 0.426 545 P HA 0.257 nan 4.420 nan 0.000 0.271 545 P C -0.764 176.585 177.300 0.081 0.000 1.216 545 P CA -0.092 63.019 63.100 0.020 0.000 0.771 545 P CB 0.875 32.584 31.700 0.015 0.000 0.864 546 I N 4.427 125.092 120.570 0.159 0.000 2.331 546 I HA 0.356 4.529 4.170 0.004 0.000 0.292 546 I C 1.130 177.436 176.117 0.315 0.000 0.998 546 I CA -0.389 61.064 61.300 0.255 0.000 1.267 546 I CB 0.462 38.699 38.000 0.394 0.000 1.386 546 I HN 0.453 nan 8.210 nan 0.000 0.476 547 R N 5.151 125.790 120.500 0.231 0.000 2.888 547 R HA 0.535 4.878 4.340 0.004 0.000 0.264 547 R C -1.259 175.096 176.300 0.093 0.000 1.045 547 R CA -0.686 55.562 56.100 0.246 0.000 0.962 547 R CB 2.189 32.620 30.300 0.218 0.000 1.210 547 R HN 0.607 nan 8.270 nan 0.000 0.479 548 H N 1.403 120.389 119.070 -0.140 0.000 2.524 548 H HA 0.314 4.873 4.556 0.004 0.000 0.353 548 H C -1.814 173.232 175.328 -0.471 0.000 1.136 548 H CA -2.048 53.752 56.048 -0.412 0.000 1.193 548 H CB 2.558 31.963 29.762 -0.595 0.000 1.558 548 H HN 0.306 nan 8.280 nan 0.000 0.515 549 P HA -0.098 nan 4.420 nan 0.000 0.218 549 P C 0.470 177.478 177.300 -0.487 0.000 1.149 549 P CA 1.367 63.794 63.100 -1.122 0.000 0.817 549 P CB 0.668 31.571 31.700 -1.329 0.000 0.785 550 K N -2.195 118.008 120.400 -0.327 0.000 2.365 550 K HA 0.146 4.468 4.320 0.004 0.000 0.195 550 K C 0.201 176.715 176.600 -0.142 0.000 1.079 550 K CA 0.095 56.231 56.287 -0.252 0.000 0.979 550 K CB 0.228 32.513 32.500 -0.358 0.000 0.929 550 K HN 0.044 nan 8.250 nan 0.000 0.523 551 F N 2.400 122.269 119.950 -0.135 0.000 2.335 551 F HA 0.124 4.654 4.527 0.004 0.000 0.365 551 F C 1.129 176.636 175.800 -0.489 0.000 1.122 551 F CA -1.664 55.995 58.000 -0.567 0.000 1.151 551 F CB 0.838 39.085 39.000 -1.255 0.000 1.282 551 F HN -0.050 nan 8.300 nan 0.000 0.513 552 D N 3.644 123.990 120.400 -0.090 0.000 2.219 552 D HA -0.165 4.477 4.640 0.004 0.000 0.205 552 D C 2.046 178.383 176.300 0.062 0.000 0.970 552 D CA 1.047 55.055 54.000 0.013 0.000 0.851 552 D CB -0.011 40.837 40.800 0.080 0.000 0.943 552 D HN 0.638 nan 8.370 nan 0.000 0.488 553 W N -0.594 120.804 121.300 0.164 0.000 2.699 553 W HA -0.044 4.618 4.660 0.004 0.000 0.249 553 W C 1.155 177.742 176.519 0.114 0.000 1.280 553 W CA -0.424 56.977 57.345 0.093 0.000 1.345 553 W CB -1.198 28.268 29.460 0.010 0.000 1.128 553 W HN -0.083 nan 8.180 nan 0.000 0.642 554 F N 3.801 123.636 119.950 -0.192 0.000 2.216 554 F HA -0.188 4.341 4.527 0.004 0.000 0.300 554 F C 2.678 178.542 175.800 0.106 0.000 1.085 554 F CA 2.739 60.697 58.000 -0.070 0.000 1.326 554 F CB -0.206 38.656 39.000 -0.231 0.000 1.027 554 F HN -0.132 nan 8.300 nan 0.000 0.497 555 K N -0.613 119.961 120.400 0.290 0.000 2.209 555 K HA -0.166 4.156 4.320 0.004 0.000 0.204 555 K C 1.065 177.748 176.600 0.139 0.000 1.048 555 K CA 1.846 58.262 56.287 0.216 0.000 0.940 555 K CB -0.608 31.993 32.500 0.168 0.000 0.729 555 K HN 0.220 nan 8.250 nan 0.000 0.451 556 D N 1.250 121.735 120.400 0.142 0.000 2.363 556 D HA -0.002 4.640 4.640 0.004 0.000 0.226 556 D C 1.630 177.965 176.300 0.058 0.000 1.020 556 D CA 0.493 54.556 54.000 0.105 0.000 0.892 556 D CB 0.125 41.001 40.800 0.125 0.000 0.900 556 D HN 0.289 nan 8.370 nan 0.000 0.531 557 L N -0.071 121.156 121.223 0.008 0.000 2.465 557 L HA 0.057 4.399 4.340 0.004 0.000 0.224 557 L C 1.688 178.560 176.870 0.004 0.000 1.145 557 L CA 0.542 55.348 54.840 -0.057 0.000 0.834 557 L CB -0.324 41.592 42.059 -0.238 0.000 0.944 557 L HN 0.079 nan 8.230 nan 0.000 0.451 558 G N 0.452 109.279 108.800 0.046 0.000 2.143 558 G HA2 -0.279 3.684 3.960 0.004 0.000 0.248 558 G HA3 -0.279 3.684 3.960 0.004 0.000 0.248 558 G C 0.172 175.140 174.900 0.112 0.000 0.991 558 G CA -0.139 45.019 45.100 0.097 0.000 0.689 558 G HN 0.244 nan 8.290 nan 0.000 0.522 559 L N 0.170 121.409 121.223 0.028 0.000 2.349 559 L HA 0.615 4.958 4.340 0.004 0.000 0.275 559 L C 0.798 177.580 176.870 -0.146 0.000 1.115 559 L CA -0.150 54.642 54.840 -0.081 0.000 0.820 559 L CB 1.061 43.037 42.059 -0.140 0.000 1.135 559 L HN 0.482 nan 8.230 nan 0.000 0.445 560 K N 1.877 121.990 120.400 -0.479 0.000 2.469 560 K HA 0.574 4.897 4.320 0.004 0.000 0.268 560 K C -1.667 174.961 176.600 0.047 0.000 1.027 560 K CA -1.046 55.114 56.287 -0.211 0.000 0.893 560 K CB 2.518 34.848 32.500 -0.284 0.000 1.460 560 K HN 0.543 nan 8.250 nan 0.000 0.449 561 W N 1.386 122.692 121.300 0.009 0.000 3.042 561 W HA 0.360 5.023 4.660 0.005 0.000 0.342 561 W C -1.294 175.351 176.519 0.210 0.000 1.240 561 W CA -0.916 56.524 57.345 0.158 0.000 1.166 561 W CB 1.790 31.238 29.460 -0.020 0.000 1.469 561 W HN 0.705 nan 8.180 nan 0.000 0.579 562 Y N 0.085 120.335 120.300 -0.084 0.000 2.301 562 Y HA 0.573 5.126 4.550 0.004 0.000 0.325 562 Y C 0.942 177.062 175.900 0.366 0.000 1.203 562 Y CA -0.078 58.031 58.100 0.015 0.000 1.255 562 Y CB 0.524 38.841 38.460 -0.238 0.000 1.232 562 Y HN 0.432 nan 8.280 nan 0.000 0.501 563 G N 1.689 110.714 108.800 0.375 0.000 2.551 563 G HA2 0.005 3.967 3.960 0.004 0.000 0.216 563 G HA3 0.005 3.967 3.960 0.004 0.000 0.216 563 G C -0.322 174.908 174.900 0.550 0.000 1.137 563 G CA 0.036 45.417 45.100 0.468 0.000 0.798 563 G HN 0.545 nan 8.290 nan 0.000 0.536 564 L N 2.404 123.908 121.223 0.468 0.000 2.277 564 L HA 0.501 4.844 4.340 0.004 0.000 0.284 564 L C -2.409 174.609 176.870 0.246 0.000 1.028 564 L CA -2.629 52.389 54.840 0.297 0.000 0.835 564 L CB 1.794 43.972 42.059 0.199 0.000 1.215 564 L HN -0.196 nan 8.230 nan 0.000 0.425 565 P HA 0.391 nan 4.420 nan 0.000 0.292 565 P C -1.443 175.756 177.300 -0.168 0.000 1.326 565 P CA -0.358 62.615 63.100 -0.211 0.000 0.787 565 P CB 1.525 32.720 31.700 -0.843 0.000 0.903 566 A N 4.242 126.969 122.820 -0.156 0.000 2.522 566 A HA 0.413 4.736 4.320 0.004 0.000 0.285 566 A C -0.449 176.891 177.584 -0.405 0.000 1.198 566 A CA -0.644 51.227 52.037 -0.276 0.000 0.742 566 A CB 0.819 19.684 19.000 -0.226 0.000 1.176 566 A HN 0.298 nan 8.150 nan 0.000 0.444 567 V N 2.863 122.364 119.914 -0.687 0.000 2.508 567 V HA 0.289 4.412 4.120 0.004 0.000 0.281 567 V C 1.238 176.889 176.094 -0.738 0.000 1.041 567 V CA 1.159 63.026 62.300 -0.721 0.000 1.016 567 V CB 1.277 32.565 31.823 -0.893 0.000 0.984 567 V HN 1.115 nan 8.190 nan 0.000 0.478 568 S N 1.820 117.291 115.700 -0.381 0.000 2.666 568 S HA 0.056 4.529 4.470 0.004 0.000 0.239 568 S C 0.828 175.371 174.600 -0.095 0.000 1.031 568 S CA -0.034 58.030 58.200 -0.225 0.000 1.015 568 S CB -0.074 63.027 63.200 -0.164 0.000 0.981 568 S HN 0.803 nan 8.310 nan 0.000 0.547 569 N N 1.097 119.742 118.700 -0.092 0.000 2.203 569 N HA 0.303 5.045 4.740 0.004 0.000 0.207 569 N C 0.044 175.576 175.510 0.037 0.000 1.130 569 N CA -0.257 52.777 53.050 -0.026 0.000 0.861 569 N CB -0.251 38.211 38.487 -0.042 0.000 1.005 569 N HN 0.383 nan 8.380 nan 0.000 0.507 570 M N 0.388 120.036 119.600 0.079 0.000 2.494 570 M HA 0.381 4.864 4.480 0.004 0.000 0.300 570 M C -0.558 175.867 176.300 0.208 0.000 1.189 570 M CA -0.948 54.445 55.300 0.154 0.000 0.982 570 M CB 2.148 34.863 32.600 0.191 0.000 1.534 570 M HN 0.027 nan 8.290 nan 0.000 0.488 571 L N 2.254 123.594 121.223 0.196 0.000 2.322 571 L HA 0.555 4.898 4.340 0.004 0.000 0.281 571 L C -1.480 175.524 176.870 0.223 0.000 1.014 571 L CA -0.999 53.955 54.840 0.189 0.000 0.815 571 L CB 1.371 43.490 42.059 0.100 0.000 1.247 571 L HN 0.583 nan 8.230 nan 0.000 0.421 572 L N 4.916 126.281 121.223 0.236 0.000 2.257 572 L HA 0.430 4.773 4.340 0.004 0.000 0.290 572 L C -0.389 176.520 176.870 0.064 0.000 1.044 572 L CA 0.217 55.091 54.840 0.057 0.000 0.810 572 L CB 1.254 43.342 42.059 0.047 0.000 1.193 572 L HN 0.720 nan 8.230 nan 0.000 0.425 573 E N 6.028 126.182 120.200 -0.077 0.000 2.134 573 E HA 0.500 4.853 4.350 0.004 0.000 0.278 573 E C -1.422 175.107 176.600 -0.118 0.000 0.959 573 E CA -0.489 55.881 56.400 -0.051 0.000 0.783 573 E CB 0.891 30.554 29.700 -0.062 0.000 1.095 573 E HN 0.742 nan 8.360 nan 0.000 0.399 574 I N 3.867 124.378 120.570 -0.098 0.000 2.468 574 I HA 0.315 4.488 4.170 0.004 0.000 0.285 574 I C 0.633 176.509 176.117 -0.402 0.000 1.039 574 I CA -0.703 60.399 61.300 -0.330 0.000 1.074 574 I CB 1.971 39.740 38.000 -0.385 0.000 1.228 574 I HN 0.893 nan 8.210 nan 0.000 0.436 575 G N 4.188 112.727 108.800 -0.435 0.000 2.305 575 G HA2 -0.133 3.829 3.960 0.004 0.000 0.287 575 G HA3 -0.133 3.829 3.960 0.004 0.000 0.287 575 G C 1.023 175.955 174.900 0.054 0.000 1.036 575 G CA 0.694 45.726 45.100 -0.113 0.000 0.887 575 G HN 1.566 nan 8.290 nan 0.000 0.505 576 G N -2.057 106.737 108.800 -0.011 0.000 2.179 576 G HA2 -0.248 3.715 3.960 0.004 0.000 0.260 576 G HA3 -0.248 3.715 3.960 0.004 0.000 0.260 576 G C 0.517 175.384 174.900 -0.055 0.000 0.977 576 G CA 0.657 45.761 45.100 0.006 0.000 0.641 576 G HN 1.386 nan 8.290 nan 0.000 0.533 577 L N 0.474 121.612 121.223 -0.141 0.000 2.375 577 L HA 0.575 4.918 4.340 0.004 0.000 0.271 577 L C 0.358 177.050 176.870 -0.297 0.000 1.107 577 L CA -0.462 54.196 54.840 -0.303 0.000 0.806 577 L CB 0.991 42.752 42.059 -0.496 0.000 1.146 577 L HN 0.143 nan 8.230 nan 0.000 0.447 578 E N 2.603 122.559 120.200 -0.406 0.000 2.145 578 E HA 0.330 4.683 4.350 0.004 0.000 0.262 578 E C -1.459 174.912 176.600 -0.382 0.000 0.883 578 E CA -0.343 55.906 56.400 -0.251 0.000 0.748 578 E CB 1.357 30.977 29.700 -0.135 0.000 1.140 578 E HN 0.291 nan 8.360 nan 0.000 0.417 579 F N 2.017 121.947 119.950 -0.033 0.000 2.309 579 F HA 0.086 4.616 4.527 0.004 0.000 0.366 579 F C 1.537 177.380 175.800 0.072 0.000 1.104 579 F CA -0.466 57.539 58.000 0.009 0.000 1.179 579 F CB 0.986 39.975 39.000 -0.018 0.000 1.437 579 F HN 0.397 nan 8.300 nan 0.000 0.528 580 S N 1.115 116.929 115.700 0.189 0.000 2.522 580 S HA 0.302 4.775 4.470 0.004 0.000 0.227 580 S C 0.755 175.481 174.600 0.210 0.000 0.986 580 S CA 0.192 58.490 58.200 0.165 0.000 0.929 580 S CB 0.078 63.344 63.200 0.111 0.000 0.769 580 S HN 0.462 nan 8.310 nan 0.000 0.529 581 A N 0.958 123.955 122.820 0.295 0.000 2.363 581 A HA 0.601 4.923 4.320 0.004 0.000 0.296 581 A C -0.096 177.734 177.584 0.411 0.000 1.237 581 A CA -0.638 51.605 52.037 0.344 0.000 0.773 581 A CB 0.335 19.556 19.000 0.368 0.000 1.153 581 A HN 1.024 nan 8.150 nan 0.000 0.473 582 C N 0.667 120.163 119.300 0.326 0.000 3.181 582 C HA 0.447 4.910 4.460 0.004 0.000 0.216 582 C C -2.805 172.348 174.990 0.271 0.000 1.834 582 C CA -1.744 57.440 59.018 0.277 0.000 1.208 582 C CB -0.378 27.555 27.740 0.322 0.000 2.103 582 C HN 0.558 nan 8.230 nan 0.000 0.579 583 P HA 0.259 nan 4.420 nan 0.000 0.264 583 P C -0.550 176.789 177.300 0.065 0.000 1.183 583 P CA 1.089 64.166 63.100 -0.037 0.000 0.763 583 P CB 0.307 31.945 31.700 -0.104 0.000 0.807 584 F N -0.175 119.706 119.950 -0.116 0.000 2.588 584 F HA 0.782 5.311 4.527 0.004 0.000 0.314 584 F C -0.529 175.185 175.800 -0.142 0.000 1.069 584 F CA -1.170 56.771 58.000 -0.099 0.000 0.931 584 F CB 1.694 40.497 39.000 -0.329 0.000 1.260 584 F HN 0.370 nan 8.300 nan 0.000 0.465 585 S N 0.108 115.857 115.700 0.081 0.000 2.556 585 S HA 0.921 5.394 4.470 0.004 0.000 0.271 585 S C -0.679 173.858 174.600 -0.105 0.000 1.135 585 S CA -0.198 57.986 58.200 -0.026 0.000 0.858 585 S CB 1.475 64.757 63.200 0.135 0.000 1.114 585 S HN 1.372 nan 8.310 nan 0.000 0.468 586 G N 0.189 108.876 108.800 -0.188 0.000 3.359 586 G HA2 0.751 4.713 3.960 0.004 0.000 0.187 586 G HA3 0.751 4.713 3.960 0.004 0.000 0.187 586 G C -1.279 173.591 174.900 -0.050 0.000 1.294 586 G CA -0.309 44.613 45.100 -0.297 0.000 0.769 586 G HN 1.076 nan 8.290 nan 0.000 0.733 587 W N -1.765 119.530 121.300 -0.007 0.000 3.047 587 W HA 0.794 5.457 4.660 0.004 0.000 0.341 587 W C -1.627 174.881 176.519 -0.017 0.000 1.225 587 W CA -2.234 55.119 57.345 0.013 0.000 1.150 587 W CB 0.425 29.942 29.460 0.096 0.000 1.470 587 W HN 0.411 nan 8.180 nan 0.000 0.578 588 Y N 2.310 122.803 120.300 0.320 0.000 2.304 588 Y HA 0.326 4.879 4.550 0.004 0.000 0.327 588 Y C 0.947 176.910 175.900 0.105 0.000 1.209 588 Y CA -0.788 57.371 58.100 0.098 0.000 1.299 588 Y CB 1.392 39.800 38.460 -0.086 0.000 1.249 588 Y HN 0.356 nan 8.280 nan 0.000 0.519 589 M N 2.299 122.042 119.600 0.238 0.000 2.233 589 M HA 0.280 4.763 4.480 0.004 0.000 0.355 589 M C 1.173 177.466 176.300 -0.012 0.000 1.191 589 M CA 0.109 55.481 55.300 0.120 0.000 1.101 589 M CB 1.142 33.795 32.600 0.088 0.000 1.592 589 M HN 0.923 nan 8.290 nan 0.000 0.461 590 G N 1.282 110.038 108.800 -0.073 0.000 2.469 590 G HA2 -0.275 3.688 3.960 0.004 0.000 0.219 590 G HA3 -0.275 3.688 3.960 0.004 0.000 0.219 590 G C 1.180 175.931 174.900 -0.248 0.000 1.150 590 G CA 1.612 46.586 45.100 -0.211 0.000 0.763 590 G HN 0.885 nan 8.290 nan 0.000 0.561 591 T N -0.560 113.891 114.554 -0.172 0.000 2.849 591 T HA -0.072 4.281 4.350 0.004 0.000 0.270 591 T C 1.937 176.480 174.700 -0.261 0.000 1.066 591 T CA 1.653 63.609 62.100 -0.239 0.000 1.130 591 T CB -0.314 68.384 68.868 -0.284 0.000 0.864 591 T HN 0.540 nan 8.240 nan 0.000 0.481 592 E N 1.020 121.086 120.200 -0.223 0.000 2.118 592 E HA -0.049 4.304 4.350 0.004 0.000 0.195 592 E C 2.094 178.432 176.600 -0.437 0.000 0.992 592 E CA 1.412 57.690 56.400 -0.204 0.000 0.804 592 E CB -0.367 29.348 29.700 0.026 0.000 0.741 592 E HN 0.610 nan 8.360 nan 0.000 0.458 593 I N 0.289 120.423 120.570 -0.727 0.000 2.270 593 I HA -0.060 4.113 4.170 0.004 0.000 0.239 593 I C 2.592 178.154 176.117 -0.925 0.000 1.080 593 I CA 1.075 61.672 61.300 -1.171 0.000 1.383 593 I CB -0.519 36.595 38.000 -1.477 0.000 1.097 593 I HN 0.099 nan 8.210 nan 0.000 0.420 594 G N 0.442 108.906 108.800 -0.561 0.000 2.421 594 G HA2 -0.065 3.897 3.960 0.004 0.000 0.217 594 G HA3 -0.065 3.897 3.960 0.004 0.000 0.217 594 G C 1.602 176.439 174.900 -0.105 0.000 1.143 594 G CA 0.658 45.625 45.100 -0.222 0.000 0.784 594 G HN 0.198 nan 8.290 nan 0.000 0.541 595 V N 0.460 120.265 119.914 -0.182 0.000 2.326 595 V HA 0.042 4.164 4.120 0.004 0.000 0.238 595 V C 2.799 178.828 176.094 -0.109 0.000 1.038 595 V CA 1.092 63.315 62.300 -0.129 0.000 1.032 595 V CB -0.335 31.384 31.823 -0.173 0.000 0.675 595 V HN 0.124 nan 8.190 nan 0.000 0.467 596 R N 0.653 121.056 120.500 -0.161 0.000 2.051 596 R HA -0.024 4.318 4.340 0.004 0.000 0.225 596 R C 1.993 178.248 176.300 -0.075 0.000 1.155 596 R CA 1.483 57.515 56.100 -0.114 0.000 0.945 596 R CB -1.200 29.023 30.300 -0.129 0.000 0.840 596 R HN 0.485 nan 8.270 nan 0.000 0.432 597 D N 0.280 120.558 120.400 -0.203 0.000 2.149 597 D HA -0.161 4.482 4.640 0.004 0.000 0.198 597 D C 2.036 178.399 176.300 0.104 0.000 0.990 597 D CA 1.333 55.237 54.000 -0.159 0.000 0.839 597 D CB -0.312 40.054 40.800 -0.722 0.000 0.948 597 D HN 0.385 nan 8.370 nan 0.000 0.460 598 Y N -0.523 119.721 120.300 -0.093 0.000 2.347 598 Y HA -0.003 4.550 4.550 0.004 0.000 0.294 598 Y C 2.200 178.161 175.900 0.102 0.000 1.117 598 Y CA 0.180 58.307 58.100 0.045 0.000 1.184 598 Y CB 0.375 38.827 38.460 -0.013 0.000 1.047 598 Y HN 0.015 nan 8.280 nan 0.000 0.546 599 C N -0.810 118.606 119.300 0.194 0.000 3.228 599 C HA 0.168 4.631 4.460 0.004 0.000 0.290 599 C C 0.164 175.201 174.990 0.079 0.000 1.301 599 C CA -0.734 58.362 59.018 0.130 0.000 1.703 599 C CB -0.678 27.114 27.740 0.087 0.000 2.141 599 C HN 0.239 nan 8.230 nan 0.000 0.656 600 D N 1.655 122.094 120.400 0.065 0.000 2.472 600 D HA -0.017 4.626 4.640 0.004 0.000 0.237 600 D C 0.831 177.169 176.300 0.063 0.000 1.141 600 D CA 0.617 54.643 54.000 0.044 0.000 0.875 600 D CB 0.354 41.177 40.800 0.038 0.000 1.192 600 D HN 0.408 nan 8.370 nan 0.000 0.450 601 N N 0.008 118.733 118.700 0.042 0.000 2.223 601 N HA -0.128 4.615 4.740 0.004 0.000 0.185 601 N C 0.927 176.463 175.510 0.043 0.000 1.016 601 N CA 0.659 53.736 53.050 0.046 0.000 0.863 601 N CB 0.132 38.639 38.487 0.033 0.000 0.983 601 N HN 0.136 nan 8.380 nan 0.000 0.429 602 S N -0.105 115.618 115.700 0.038 0.000 2.631 602 S HA 0.188 4.661 4.470 0.004 0.000 0.217 602 S C 0.728 175.349 174.600 0.035 0.000 0.958 602 S CA 0.149 58.369 58.200 0.033 0.000 0.920 602 S CB 0.228 63.447 63.200 0.032 0.000 0.776 602 S HN 0.206 nan 8.310 nan 0.000 0.517 603 R N -0.335 120.200 120.500 0.058 0.000 3.066 603 R HA 0.369 4.711 4.340 0.004 0.000 0.143 603 R C 0.657 176.988 176.300 0.051 0.000 1.187 603 R CA -0.553 55.595 56.100 0.080 0.000 0.722 603 R CB -0.905 29.503 30.300 0.181 0.000 1.366 603 R HN 0.161 nan 8.270 nan 0.000 0.421 604 Y N 1.609 122.036 120.300 0.213 0.000 2.509 604 Y HA -0.008 4.545 4.550 0.004 0.000 0.293 604 Y C 0.698 176.677 175.900 0.131 0.000 1.133 604 Y CA 1.195 59.417 58.100 0.203 0.000 1.283 604 Y CB -0.190 38.463 38.460 0.322 0.000 1.001 604 Y HN 0.546 nan 8.280 nan 0.000 0.555 605 N N 0.935 119.780 118.700 0.243 0.000 2.714 605 N HA -0.221 4.522 4.740 0.004 0.000 0.253 605 N C 0.463 176.062 175.510 0.149 0.000 1.024 605 N CA 0.369 53.514 53.050 0.157 0.000 0.726 605 N CB -1.018 37.531 38.487 0.103 0.000 0.908 605 N HN 0.621 nan 8.380 nan 0.000 0.542 606 I N -2.916 117.749 120.570 0.158 0.000 3.883 606 I HA 0.070 4.242 4.170 0.004 0.000 0.326 606 I C 1.827 178.016 176.117 0.119 0.000 1.283 606 I CA -0.337 61.026 61.300 0.105 0.000 1.161 606 I CB -0.028 37.991 38.000 0.032 0.000 1.012 606 I HN 0.186 nan 8.210 nan 0.000 0.421 607 L N 1.189 122.507 121.223 0.158 0.000 2.043 607 L HA -0.197 4.145 4.340 0.004 0.000 0.212 607 L C 2.729 179.776 176.870 0.295 0.000 1.075 607 L CA 1.756 56.724 54.840 0.214 0.000 0.752 607 L CB -0.486 41.678 42.059 0.175 0.000 0.891 607 L HN 0.393 nan 8.230 nan 0.000 0.432 608 E N -0.283 120.066 120.200 0.249 0.000 2.007 608 E HA -0.299 4.053 4.350 0.004 0.000 0.194 608 E C 2.024 178.636 176.600 0.020 0.000 0.999 608 E CA 1.476 57.968 56.400 0.153 0.000 0.811 608 E CB -0.171 29.576 29.700 0.079 0.000 0.762 608 E HN 0.469 nan 8.360 nan 0.000 0.450 609 E N 0.659 120.859 120.200 0.001 0.000 2.097 609 E HA -0.201 4.151 4.350 0.004 0.000 0.196 609 E C 2.179 178.717 176.600 -0.103 0.000 1.000 609 E CA 1.354 57.712 56.400 -0.069 0.000 0.804 609 E CB 0.138 29.805 29.700 -0.055 0.000 0.740 609 E HN 0.019 nan 8.360 nan 0.000 0.454 610 V N 0.961 120.868 119.914 -0.011 0.000 2.307 610 V HA -0.256 3.867 4.120 0.004 0.000 0.245 610 V C 2.437 178.543 176.094 0.020 0.000 1.045 610 V CA 1.859 64.188 62.300 0.049 0.000 1.024 610 V CB -0.781 31.162 31.823 0.199 0.000 0.651 610 V HN 0.442 nan 8.190 nan 0.000 0.449 611 A N -0.806 122.068 122.820 0.090 0.000 1.972 611 A HA -0.216 4.106 4.320 0.004 0.000 0.219 611 A C 2.304 179.803 177.584 -0.142 0.000 1.169 611 A CA 1.781 53.860 52.037 0.069 0.000 0.635 611 A CB -0.423 18.742 19.000 0.274 0.000 0.810 611 A HN 0.510 nan 8.150 nan 0.000 0.446 612 K N -0.252 120.021 120.400 -0.211 0.000 2.009 612 K HA -0.152 4.171 4.320 0.004 0.000 0.210 612 K C 1.915 178.292 176.600 -0.373 0.000 1.049 612 K CA 1.512 57.632 56.287 -0.278 0.000 0.929 612 K CB -0.146 32.206 32.500 -0.248 0.000 0.714 612 K HN 0.214 nan 8.250 nan 0.000 0.440 613 K N 0.414 120.493 120.400 -0.535 0.000 2.147 613 K HA -0.080 4.243 4.320 0.004 0.000 0.205 613 K C 1.904 177.910 176.600 -0.990 0.000 1.049 613 K CA 1.250 56.945 56.287 -0.987 0.000 0.936 613 K CB -0.126 31.374 32.500 -1.667 0.000 0.722 613 K HN 0.282 nan 8.250 nan 0.000 0.446 614 M N 0.173 119.435 119.600 -0.563 0.000 2.562 614 M HA -0.077 4.405 4.480 0.004 0.000 0.257 614 M C -0.235 175.947 176.300 -0.196 0.000 1.099 614 M CA 0.399 55.531 55.300 -0.280 0.000 1.099 614 M CB -0.277 32.287 32.600 -0.061 0.000 1.427 614 M HN 0.053 nan 8.290 nan 0.000 0.489 615 D N 1.511 121.773 120.400 -0.231 0.000 2.689 615 D HA -0.153 4.490 4.640 0.004 0.000 0.237 615 D C -0.875 175.363 176.300 -0.103 0.000 1.148 615 D CA 0.372 54.271 54.000 -0.170 0.000 0.656 615 D CB -0.891 39.820 40.800 -0.147 0.000 1.050 615 D HN 0.286 nan 8.370 nan 0.000 0.426 616 L N -0.065 121.107 121.223 -0.085 0.000 2.439 616 L HA 0.288 4.630 4.340 0.004 0.000 0.261 616 L C 1.110 177.924 176.870 -0.093 0.000 1.153 616 L CA -0.641 54.186 54.840 -0.022 0.000 0.808 616 L CB 0.421 42.538 42.059 0.096 0.000 1.126 616 L HN 0.084 nan 8.230 nan 0.000 0.460 617 D N 2.043 122.422 120.400 -0.036 0.000 2.349 617 D HA 0.069 4.712 4.640 0.004 0.000 0.266 617 D C 0.282 176.479 176.300 -0.170 0.000 1.293 617 D CA 0.406 54.362 54.000 -0.073 0.000 0.926 617 D CB 0.853 41.654 40.800 0.001 0.000 1.090 617 D HN 0.398 nan 8.370 nan 0.000 0.502 618 M N 3.032 122.390 119.600 -0.403 0.000 2.356 618 M HA 0.153 4.635 4.480 0.004 0.000 0.262 618 M C 1.538 177.613 176.300 -0.375 0.000 1.097 618 M CA -0.144 54.637 55.300 -0.866 0.000 0.991 618 M CB 0.616 32.536 32.600 -1.133 0.000 1.450 618 M HN 0.168 nan 8.290 nan 0.000 0.495 619 R N 1.495 121.906 120.500 -0.148 0.000 2.200 619 R HA 0.029 4.371 4.340 0.004 0.000 0.208 619 R C 0.088 176.421 176.300 0.055 0.000 1.033 619 R CA 0.743 56.816 56.100 -0.045 0.000 1.000 619 R CB 0.139 30.414 30.300 -0.041 0.000 0.906 619 R HN 0.294 nan 8.270 nan 0.000 0.462 620 K N -0.307 120.167 120.400 0.123 0.000 2.471 620 K HA 0.234 4.557 4.320 0.004 0.000 0.252 620 K C 0.377 177.143 176.600 0.277 0.000 0.938 620 K CA -0.463 55.922 56.287 0.165 0.000 0.796 620 K CB 1.921 34.482 32.500 0.101 0.000 1.161 620 K HN -0.160 nan 8.250 nan 0.000 0.425 621 T N -1.335 113.351 114.554 0.220 0.000 2.778 621 T HA -0.249 4.103 4.350 0.004 0.000 0.269 621 T C 1.816 176.552 174.700 0.061 0.000 1.050 621 T CA 1.859 64.030 62.100 0.119 0.000 1.137 621 T CB -0.504 68.381 68.868 0.028 0.000 0.860 621 T HN 0.663 nan 8.240 nan 0.000 0.468 622 S N 1.798 117.546 115.700 0.080 0.000 2.555 622 S HA -0.018 4.455 4.470 0.004 0.000 0.230 622 S C 2.099 176.741 174.600 0.072 0.000 0.978 622 S CA 0.684 58.916 58.200 0.053 0.000 0.934 622 S CB -0.787 62.440 63.200 0.044 0.000 0.766 622 S HN 0.777 nan 8.310 nan 0.000 0.533 623 S N 1.851 117.627 115.700 0.127 0.000 2.515 623 S HA 0.169 4.642 4.470 0.004 0.000 0.231 623 S C 0.997 175.671 174.600 0.124 0.000 0.987 623 S CA 0.339 58.623 58.200 0.140 0.000 0.936 623 S CB -1.030 62.289 63.200 0.199 0.000 0.766 623 S HN 0.669 nan 8.310 nan 0.000 0.528 624 L N 0.700 121.960 121.223 0.062 0.000 3.717 624 L HA -0.172 4.171 4.340 0.004 0.000 0.411 624 L C 1.609 178.484 176.870 0.008 0.000 1.233 624 L CA 0.681 55.504 54.840 -0.027 0.000 0.917 624 L CB -2.583 39.476 42.059 -0.001 0.000 1.902 624 L HN 0.742 nan 8.230 nan 0.000 0.894 625 W N 0.110 121.427 121.300 0.027 0.000 2.358 625 W HA -0.146 4.517 4.660 0.004 0.000 0.303 625 W C 1.749 178.293 176.519 0.040 0.000 1.208 625 W CA 1.376 58.740 57.345 0.031 0.000 1.274 625 W CB -0.744 28.726 29.460 0.016 0.000 1.138 625 W HN 0.260 nan 8.180 nan 0.000 0.515 626 K N 1.101 121.076 120.400 -0.709 0.000 2.032 626 K HA -0.188 4.134 4.320 0.004 0.000 0.209 626 K C 1.514 177.996 176.600 -0.196 0.000 1.048 626 K CA 2.494 58.414 56.287 -0.611 0.000 0.927 626 K CB -0.463 31.505 32.500 -0.886 0.000 0.712 626 K HN 0.069 nan 8.250 nan 0.000 0.441 627 D N 0.492 120.793 120.400 -0.164 0.000 2.144 627 D HA -0.181 4.462 4.640 0.004 0.000 0.199 627 D C 2.004 178.319 176.300 0.026 0.000 0.984 627 D CA 1.093 55.059 54.000 -0.058 0.000 0.834 627 D CB -0.034 40.736 40.800 -0.050 0.000 0.955 627 D HN 0.207 nan 8.370 nan 0.000 0.465 628 Q N -0.045 119.795 119.800 0.067 0.000 2.046 628 Q HA -0.059 4.284 4.340 0.004 0.000 0.200 628 Q C 2.136 178.244 176.000 0.179 0.000 0.975 628 Q CA 1.446 57.327 55.803 0.131 0.000 0.836 628 Q CB -0.125 28.709 28.738 0.160 0.000 0.896 628 Q HN 0.295 nan 8.270 nan 0.000 0.428 629 A N 0.356 123.300 122.820 0.205 0.000 1.933 629 A HA -0.180 4.142 4.320 0.004 0.000 0.218 629 A C 1.965 179.682 177.584 0.222 0.000 1.175 629 A CA 1.255 53.444 52.037 0.253 0.000 0.628 629 A CB -0.750 18.422 19.000 0.286 0.000 0.814 629 A HN 0.468 nan 8.150 nan 0.000 0.444 630 L N 0.022 121.328 121.223 0.139 0.000 2.012 630 L HA -0.137 4.205 4.340 0.004 0.000 0.210 630 L C 2.399 179.337 176.870 0.113 0.000 1.073 630 L CA 2.029 56.931 54.840 0.103 0.000 0.748 630 L CB -0.544 41.530 42.059 0.025 0.000 0.891 630 L HN 0.165 nan 8.230 nan 0.000 0.431 631 V N -0.246 119.736 119.914 0.113 0.000 2.343 631 V HA -0.232 3.891 4.120 0.004 0.000 0.247 631 V C 2.640 178.825 176.094 0.153 0.000 1.051 631 V CA 1.767 64.137 62.300 0.116 0.000 1.036 631 V CB -0.749 31.140 31.823 0.110 0.000 0.654 631 V HN 0.453 nan 8.190 nan 0.000 0.451 632 E N -0.004 120.331 120.200 0.225 0.000 2.110 632 E HA -0.176 4.176 4.350 0.004 0.000 0.193 632 E C 2.128 178.889 176.600 0.268 0.000 0.988 632 E CA 1.353 57.942 56.400 0.315 0.000 0.804 632 E CB -0.331 29.617 29.700 0.413 0.000 0.745 632 E HN 0.588 nan 8.360 nan 0.000 0.458 633 I N 1.544 122.286 120.570 0.287 0.000 2.252 633 I HA -0.237 3.936 4.170 0.004 0.000 0.245 633 I C 2.116 178.320 176.117 0.145 0.000 1.102 633 I CA 0.806 62.293 61.300 0.312 0.000 1.385 633 I CB -0.214 38.022 38.000 0.393 0.000 1.064 633 I HN 0.053 nan 8.210 nan 0.000 0.414 634 N N 0.707 119.465 118.700 0.097 0.000 2.270 634 N HA -0.065 4.677 4.740 0.004 0.000 0.181 634 N C 1.990 177.498 175.510 -0.003 0.000 1.016 634 N CA 1.217 54.283 53.050 0.027 0.000 0.870 634 N CB 0.026 38.524 38.487 0.018 0.000 0.979 634 N HN 0.346 nan 8.380 nan 0.000 0.431 635 I N 1.364 121.925 120.570 -0.015 0.000 2.226 635 I HA -0.232 3.941 4.170 0.004 0.000 0.245 635 I C 2.443 178.451 176.117 -0.182 0.000 1.100 635 I CA 0.761 61.993 61.300 -0.113 0.000 1.374 635 I CB -0.230 37.651 38.000 -0.199 0.000 1.057 635 I HN 0.050 nan 8.210 nan 0.000 0.413 636 A N 0.378 123.061 122.820 -0.228 0.000 1.877 636 A HA -0.165 4.158 4.320 0.004 0.000 0.216 636 A C 2.431 179.989 177.584 -0.044 0.000 1.186 636 A CA 1.842 53.709 52.037 -0.282 0.000 0.620 636 A CB -0.983 17.565 19.000 -0.754 0.000 0.822 636 A HN 0.234 nan 8.150 nan 0.000 0.443 637 V N 0.025 119.937 119.914 -0.005 0.000 2.261 637 V HA -0.273 3.850 4.120 0.004 0.000 0.246 637 V C 2.601 178.711 176.094 0.027 0.000 1.047 637 V CA 2.080 64.398 62.300 0.030 0.000 1.015 637 V CB -0.817 30.931 31.823 -0.125 0.000 0.642 637 V HN 0.568 nan 8.190 nan 0.000 0.446 638 L N -1.280 119.929 121.223 -0.024 0.000 2.017 638 L HA -0.231 4.112 4.340 0.004 0.000 0.208 638 L C 2.520 179.435 176.870 0.074 0.000 1.073 638 L CA 2.144 56.984 54.840 -0.000 0.000 0.745 638 L CB -0.800 41.253 42.059 -0.009 0.000 0.894 638 L HN 0.411 nan 8.230 nan 0.000 0.432 639 Y N 0.390 120.643 120.300 -0.079 0.000 2.193 639 Y HA -0.300 4.252 4.550 0.004 0.000 0.285 639 Y C 2.663 178.550 175.900 -0.022 0.000 1.166 639 Y CA 1.729 59.774 58.100 -0.093 0.000 1.181 639 Y CB -0.236 38.101 38.460 -0.205 0.000 0.976 639 Y HN 0.089 nan 8.280 nan 0.000 0.520 640 S N -0.286 115.388 115.700 -0.043 0.000 2.362 640 S HA -0.092 4.380 4.470 0.004 0.000 0.221 640 S C 1.736 176.313 174.600 -0.038 0.000 1.032 640 S CA 1.096 59.241 58.200 -0.092 0.000 0.973 640 S CB -0.630 62.625 63.200 0.091 0.000 0.849 640 S HN 0.415 nan 8.310 nan 0.000 0.465 641 F N 2.237 122.125 119.950 -0.103 0.000 2.095 641 F HA -0.146 4.383 4.527 0.005 0.000 0.298 641 F C 2.656 178.395 175.800 -0.102 0.000 1.104 641 F CA 1.282 59.241 58.000 -0.068 0.000 1.232 641 F CB -0.831 38.155 39.000 -0.024 0.000 0.987 641 F HN 0.216 nan 8.300 nan 0.000 0.475 642 Q N -0.663 119.175 119.800 0.064 0.000 2.096 642 Q HA -0.184 4.159 4.340 0.004 0.000 0.204 642 Q C 2.358 178.287 176.000 -0.119 0.000 0.982 642 Q CA 1.961 57.746 55.803 -0.030 0.000 0.850 642 Q CB -0.450 28.272 28.738 -0.026 0.000 0.901 642 Q HN 0.250 nan 8.270 nan 0.000 0.422 643 S N 0.703 116.257 115.700 -0.244 0.000 2.423 643 S HA -0.108 4.365 4.470 0.004 0.000 0.231 643 S C 0.804 175.288 174.600 -0.194 0.000 1.014 643 S CA 1.138 59.160 58.200 -0.296 0.000 0.965 643 S CB -0.018 62.851 63.200 -0.552 0.000 0.785 643 S HN 0.322 nan 8.310 nan 0.000 0.495 644 D N 0.500 120.795 120.400 -0.174 0.000 2.349 644 D HA 0.165 4.807 4.640 0.004 0.000 0.214 644 D C -0.009 176.221 176.300 -0.116 0.000 1.063 644 D CA 0.107 54.019 54.000 -0.147 0.000 0.847 644 D CB 0.086 40.776 40.800 -0.185 0.000 0.933 644 D HN 0.281 nan 8.370 nan 0.000 0.513 645 K N -0.442 119.901 120.400 -0.095 0.000 3.125 645 K HA -0.122 4.200 4.320 0.004 0.000 0.268 645 K C -0.815 175.747 176.600 -0.063 0.000 1.078 645 K CA 0.092 56.336 56.287 -0.071 0.000 0.775 645 K CB -1.825 30.634 32.500 -0.068 0.000 1.253 645 K HN 0.010 nan 8.250 nan 0.000 0.486 646 V N 1.270 121.155 119.914 -0.048 0.000 2.398 646 V HA 0.157 4.279 4.120 0.004 0.000 0.286 646 V C 0.824 176.999 176.094 0.135 0.000 1.026 646 V CA -0.684 61.616 62.300 -0.001 0.000 0.868 646 V CB 1.839 33.564 31.823 -0.163 0.000 0.982 646 V HN 0.244 nan 8.190 nan 0.000 0.443 647 T N 6.567 121.157 114.554 0.060 0.000 2.908 647 T HA 0.424 4.776 4.350 0.004 0.000 0.301 647 T C -0.224 174.547 174.700 0.120 0.000 1.019 647 T CA 0.823 62.880 62.100 -0.071 0.000 1.152 647 T CB 0.163 68.821 68.868 -0.350 0.000 0.966 647 T HN 0.588 nan 8.240 nan 0.000 0.540 648 I N 2.168 122.751 120.570 0.021 0.000 2.984 648 I HA 0.630 4.803 4.170 0.004 0.000 0.303 648 I C -1.622 174.526 176.117 0.051 0.000 1.381 648 I CA -0.970 60.384 61.300 0.091 0.000 0.988 648 I CB 1.958 39.933 38.000 -0.042 0.000 1.307 648 I HN 0.451 nan 8.210 nan 0.000 0.460 649 V N 4.457 124.457 119.914 0.143 0.000 2.789 649 V HA 0.498 4.620 4.120 0.004 0.000 0.311 649 V C -1.201 174.942 176.094 0.082 0.000 1.073 649 V CA -0.283 62.096 62.300 0.132 0.000 0.921 649 V CB 2.226 34.207 31.823 0.264 0.000 1.009 649 V HN 0.881 nan 8.190 nan 0.000 0.426 650 D N 3.752 124.178 120.400 0.043 0.000 2.354 650 D HA 0.185 4.828 4.640 0.004 0.000 0.247 650 D C 1.231 177.521 176.300 -0.017 0.000 1.138 650 D CA 0.202 54.203 54.000 0.002 0.000 0.958 650 D CB 0.489 41.256 40.800 -0.055 0.000 1.144 650 D HN 0.734 nan 8.370 nan 0.000 0.458 651 H N -0.120 118.877 119.070 -0.121 0.000 2.491 651 H HA -0.114 4.444 4.556 0.004 0.000 0.290 651 H C 0.936 176.150 175.328 -0.189 0.000 1.050 651 H CA 1.158 57.100 56.048 -0.177 0.000 1.309 651 H CB -0.501 29.107 29.762 -0.256 0.000 1.392 651 H HN 0.509 nan 8.280 nan 0.000 0.554 652 H N 1.013 119.909 119.070 -0.291 0.000 2.284 652 H HA -0.087 4.472 4.556 0.004 0.000 0.304 652 H C 2.533 177.849 175.328 -0.020 0.000 1.069 652 H CA 1.461 57.431 56.048 -0.131 0.000 1.327 652 H CB -0.367 29.286 29.762 -0.181 0.000 1.387 652 H HN 0.396 nan 8.280 nan 0.000 0.498 653 S N 0.741 116.503 115.700 0.102 0.000 2.365 653 S HA -0.193 4.280 4.470 0.004 0.000 0.225 653 S C 2.451 177.124 174.600 0.121 0.000 1.039 653 S CA 1.569 59.827 58.200 0.097 0.000 1.033 653 S CB -0.411 62.834 63.200 0.075 0.000 0.887 653 S HN 0.480 nan 8.310 nan 0.000 0.447 654 A N 0.817 123.709 122.820 0.120 0.000 1.883 654 A HA -0.097 4.226 4.320 0.004 0.000 0.217 654 A C 2.554 180.244 177.584 0.177 0.000 1.186 654 A CA 2.593 54.721 52.037 0.152 0.000 0.624 654 A CB -1.710 17.369 19.000 0.130 0.000 0.822 654 A HN 0.837 nan 8.150 nan 0.000 0.444 655 T N -2.320 112.323 114.554 0.150 0.000 2.857 655 T HA -0.102 4.251 4.350 0.004 0.000 0.266 655 T C 1.756 176.597 174.700 0.236 0.000 1.048 655 T CA 1.391 63.605 62.100 0.191 0.000 1.139 655 T CB -0.325 68.620 68.868 0.129 0.000 0.874 655 T HN 0.613 nan 8.240 nan 0.000 0.455 656 E N 1.150 121.459 120.200 0.181 0.000 2.085 656 E HA -0.145 4.208 4.350 0.004 0.000 0.194 656 E C 2.302 178.995 176.600 0.154 0.000 0.994 656 E CA 1.354 57.847 56.400 0.155 0.000 0.801 656 E CB -0.257 29.515 29.700 0.119 0.000 0.743 656 E HN 0.527 nan 8.360 nan 0.000 0.453 657 S N -0.001 115.801 115.700 0.171 0.000 2.368 657 S HA -0.132 4.340 4.470 0.004 0.000 0.224 657 S C 1.470 176.193 174.600 0.205 0.000 1.029 657 S CA 0.988 59.288 58.200 0.166 0.000 0.988 657 S CB -0.417 62.884 63.200 0.169 0.000 0.838 657 S HN 0.394 nan 8.310 nan 0.000 0.462 658 F N 2.526 122.553 119.950 0.128 0.000 2.126 658 F HA -0.126 4.403 4.527 0.004 0.000 0.299 658 F C 1.814 177.715 175.800 0.168 0.000 1.096 658 F CA 1.072 59.169 58.000 0.162 0.000 1.255 658 F CB -0.255 38.822 39.000 0.128 0.000 0.997 658 F HN 0.092 nan 8.300 nan 0.000 0.479 659 I N 0.747 121.367 120.570 0.084 0.000 2.163 659 I HA -0.301 3.871 4.170 0.004 0.000 0.243 659 I C 2.259 178.329 176.117 -0.077 0.000 1.085 659 I CA 1.535 62.825 61.300 -0.018 0.000 1.347 659 I CB -1.376 36.680 38.000 0.093 0.000 1.044 659 I HN 0.215 nan 8.210 nan 0.000 0.408 660 K N -0.359 120.039 120.400 -0.005 0.000 2.032 660 K HA -0.266 4.057 4.320 0.004 0.000 0.209 660 K C 2.191 178.778 176.600 -0.022 0.000 1.048 660 K CA 1.814 58.101 56.287 0.000 0.000 0.927 660 K CB -0.493 32.032 32.500 0.042 0.000 0.712 660 K HN 0.357 nan 8.250 nan 0.000 0.441 661 H N 1.025 120.025 119.070 -0.117 0.000 2.319 661 H HA -0.085 4.474 4.556 0.004 0.000 0.299 661 H C 2.071 177.277 175.328 -0.202 0.000 1.092 661 H CA 2.092 58.059 56.048 -0.136 0.000 1.302 661 H CB -0.108 29.576 29.762 -0.129 0.000 1.373 661 H HN 0.090 nan 8.280 nan 0.000 0.497 662 M N 0.137 119.418 119.600 -0.533 0.000 2.117 662 M HA -0.180 4.303 4.480 0.004 0.000 0.262 662 M C 1.861 178.080 176.300 -0.135 0.000 1.065 662 M CA 2.189 57.210 55.300 -0.465 0.000 1.114 662 M CB -0.034 32.268 32.600 -0.498 0.000 1.361 662 M HN 0.474 nan 8.290 nan 0.000 0.408 663 E N -0.052 120.075 120.200 -0.123 0.000 2.072 663 E HA -0.225 4.128 4.350 0.004 0.000 0.191 663 E C 1.705 178.295 176.600 -0.017 0.000 0.985 663 E CA 1.474 57.842 56.400 -0.053 0.000 0.801 663 E CB -0.363 29.295 29.700 -0.069 0.000 0.750 663 E HN 0.567 nan 8.360 nan 0.000 0.452 664 N N 1.032 119.693 118.700 -0.065 0.000 2.069 664 N HA -0.208 4.535 4.740 0.004 0.000 0.191 664 N C 1.705 177.176 175.510 -0.064 0.000 1.031 664 N CA 1.350 54.372 53.050 -0.047 0.000 0.852 664 N CB 0.058 38.527 38.487 -0.031 0.000 1.018 664 N HN 0.076 nan 8.380 nan 0.000 0.423 665 E N -0.521 119.572 120.200 -0.178 0.000 2.085 665 E HA -0.207 4.146 4.350 0.004 0.000 0.194 665 E C 1.920 178.455 176.600 -0.108 0.000 0.994 665 E CA 1.051 57.329 56.400 -0.204 0.000 0.801 665 E CB -0.533 28.925 29.700 -0.404 0.000 0.743 665 E HN 0.566 nan 8.360 nan 0.000 0.453 666 Y N 1.043 121.270 120.300 -0.121 0.000 2.128 666 Y HA -0.204 4.349 4.550 0.005 0.000 0.284 666 Y C 2.721 178.598 175.900 -0.039 0.000 1.154 666 Y CA 1.743 59.810 58.100 -0.054 0.000 1.149 666 Y CB -0.228 38.207 38.460 -0.042 0.000 0.976 666 Y HN -0.026 nan 8.280 nan 0.000 0.505 667 R N -1.425 119.139 120.500 0.106 0.000 2.073 667 R HA -0.158 4.184 4.340 0.004 0.000 0.234 667 R C 2.150 178.462 176.300 0.020 0.000 1.134 667 R CA 1.880 58.010 56.100 0.050 0.000 0.952 667 R CB -0.725 29.591 30.300 0.027 0.000 0.850 667 R HN 0.324 nan 8.270 nan 0.000 0.433 668 C N -1.347 117.956 119.300 0.005 0.000 2.590 668 C HA 0.232 4.695 4.460 0.004 0.000 0.272 668 C C 2.171 177.153 174.990 -0.013 0.000 1.338 668 C CA -0.193 58.826 59.018 0.002 0.000 1.746 668 C CB -0.343 27.407 27.740 0.017 0.000 2.020 668 C HN 0.431 nan 8.230 nan 0.000 0.531 669 R N -0.079 120.394 120.500 -0.044 0.000 2.419 669 R HA 0.249 4.592 4.340 0.004 0.000 0.235 669 R C 1.457 177.706 176.300 -0.084 0.000 0.899 669 R CA 0.884 56.943 56.100 -0.068 0.000 1.048 669 R CB 0.381 30.614 30.300 -0.111 0.000 1.182 669 R HN 0.460 nan 8.270 nan 0.000 0.544 670 G N -0.175 108.575 108.800 -0.084 0.000 2.157 670 G HA2 -0.177 3.785 3.960 0.004 0.000 0.248 670 G HA3 -0.177 3.785 3.960 0.004 0.000 0.248 670 G C 0.141 174.909 174.900 -0.220 0.000 0.979 670 G CA 0.039 45.093 45.100 -0.078 0.000 0.650 670 G HN 0.792 nan 8.290 nan 0.000 0.529 671 G N -2.376 106.161 108.800 -0.439 0.000 2.321 671 G HA2 0.532 4.495 3.960 0.004 0.000 0.298 671 G HA3 0.532 4.495 3.960 0.004 0.000 0.298 671 G C -0.967 173.574 174.900 -0.598 0.000 1.385 671 G CA 0.344 44.931 45.100 -0.856 0.000 0.856 671 G HN 1.777 nan 8.290 nan 0.000 0.584 672 C N 2.378 121.361 119.300 -0.528 0.000 2.892 672 C HA 0.678 5.141 4.460 0.004 0.000 0.360 672 C C -2.508 172.397 174.990 -0.142 0.000 1.054 672 C CA -1.265 57.615 59.018 -0.230 0.000 1.326 672 C CB 0.760 28.408 27.740 -0.154 0.000 1.806 672 C HN 0.658 nan 8.230 nan 0.000 0.490 673 P HA 0.430 nan 4.420 nan 0.000 0.271 673 P C -0.668 176.542 177.300 -0.150 0.000 1.220 673 P CA 0.519 63.285 63.100 -0.556 0.000 0.768 673 P CB 1.198 32.315 31.700 -0.972 0.000 0.848 674 A N 2.289 125.086 122.820 -0.037 0.000 2.517 674 A HA 0.432 4.755 4.320 0.004 0.000 0.297 674 A C -1.260 176.395 177.584 0.117 0.000 1.050 674 A CA -0.529 51.582 52.037 0.123 0.000 0.694 674 A CB 1.301 20.504 19.000 0.338 0.000 1.277 674 A HN 0.449 nan 8.150 nan 0.000 0.400 675 D N 1.931 122.393 120.400 0.103 0.000 2.454 675 D HA 0.172 4.814 4.640 0.004 0.000 0.225 675 D C 0.713 177.161 176.300 0.247 0.000 1.081 675 D CA -0.518 53.574 54.000 0.153 0.000 0.864 675 D CB 0.427 41.272 40.800 0.075 0.000 1.040 675 D HN 0.587 nan 8.370 nan 0.000 0.517 676 W N 3.968 125.316 121.300 0.081 0.000 2.338 676 W HA -0.236 4.427 4.660 0.005 0.000 0.304 676 W C 1.645 178.205 176.519 0.069 0.000 1.212 676 W CA 1.088 58.468 57.345 0.058 0.000 1.264 676 W CB 0.085 29.555 29.460 0.017 0.000 1.142 676 W HN 0.312 nan 8.180 nan 0.000 0.512 677 V N -0.341 119.892 119.914 0.531 0.000 2.380 677 V HA -0.325 3.798 4.120 0.004 0.000 0.251 677 V C 1.587 177.808 176.094 0.212 0.000 1.063 677 V CA 2.160 64.709 62.300 0.416 0.000 1.055 677 V CB -0.907 31.153 31.823 0.396 0.000 0.657 677 V HN 0.312 nan 8.190 nan 0.000 0.455 678 W N -1.369 119.940 121.300 0.014 0.000 2.588 678 W HA 0.195 4.858 4.660 0.004 0.000 0.277 678 W C 2.233 178.667 176.519 -0.141 0.000 1.221 678 W CA 0.025 57.344 57.345 -0.043 0.000 1.355 678 W CB -0.221 29.235 29.460 -0.007 0.000 1.083 678 W HN 0.065 nan 8.180 nan 0.000 0.581 679 I N 0.151 120.722 120.570 0.001 0.000 2.179 679 I HA -0.136 4.036 4.170 0.004 0.000 0.242 679 I C 0.724 176.662 176.117 -0.297 0.000 1.088 679 I CA 0.931 62.100 61.300 -0.218 0.000 1.357 679 I CB -1.696 36.112 38.000 -0.320 0.000 1.051 679 I HN -0.408 nan 8.210 nan 0.000 0.409 680 V N 3.911 123.549 119.914 -0.459 0.000 2.493 680 V HA 0.013 4.136 4.120 0.004 0.000 0.292 680 V C -1.852 174.072 176.094 -0.284 0.000 1.016 680 V CA -0.830 61.183 62.300 -0.479 0.000 1.097 680 V CB -0.283 31.002 31.823 -0.896 0.000 0.947 680 V HN 0.147 nan 8.190 nan 0.000 0.479 681 P HA 0.127 nan 4.420 nan 0.000 0.269 681 P C -1.927 175.250 177.300 -0.205 0.000 1.217 681 P CA -1.008 61.972 63.100 -0.200 0.000 0.783 681 P CB 0.127 31.708 31.700 -0.197 0.000 0.898 682 P HA 0.085 nan 4.420 nan 0.000 0.255 682 P C -0.127 177.068 177.300 -0.176 0.000 1.248 682 P CA 0.808 63.798 63.100 -0.183 0.000 0.807 682 P CB 0.116 31.701 31.700 -0.192 0.000 1.150 683 M N -4.196 115.263 119.600 -0.235 0.000 2.619 683 M HA 0.566 5.048 4.480 0.004 0.000 0.297 683 M C -0.247 175.941 176.300 -0.186 0.000 1.229 683 M CA -0.617 54.560 55.300 -0.204 0.000 0.860 683 M CB 1.982 34.441 32.600 -0.235 0.000 1.741 683 M HN -0.360 nan 8.290 nan 0.000 0.462 684 S N 0.493 116.136 115.700 -0.095 0.000 3.581 684 S HA -0.178 4.294 4.470 0.004 0.000 0.354 684 S C 1.099 175.670 174.600 -0.048 0.000 1.059 684 S CA 0.775 58.956 58.200 -0.032 0.000 1.060 684 S CB -2.051 61.195 63.200 0.077 0.000 0.908 684 S HN 1.215 nan 8.310 nan 0.000 0.475 685 G N 2.324 111.074 108.800 -0.083 0.000 2.631 685 G HA2 -0.352 3.610 3.960 0.004 0.000 0.219 685 G HA3 -0.352 3.610 3.960 0.004 0.000 0.219 685 G C 1.476 176.271 174.900 -0.175 0.000 1.214 685 G CA 1.688 46.756 45.100 -0.054 0.000 0.785 685 G HN 1.322 nan 8.290 nan 0.000 0.596 686 S N 0.655 115.993 115.700 -0.603 0.000 2.561 686 S HA 0.061 4.534 4.470 0.004 0.000 0.225 686 S C 2.163 176.731 174.600 -0.053 0.000 0.977 686 S CA 0.864 58.542 58.200 -0.870 0.000 0.926 686 S CB -0.364 61.984 63.200 -1.420 0.000 0.769 686 S HN 0.776 nan 8.310 nan 0.000 0.533 687 I N 0.947 121.524 120.570 0.012 0.000 3.684 687 I HA 0.216 4.388 4.170 0.004 0.000 0.304 687 I C 0.462 176.712 176.117 0.222 0.000 1.278 687 I CA -0.132 61.250 61.300 0.137 0.000 1.272 687 I CB -0.706 37.368 38.000 0.123 0.000 1.029 687 I HN 0.239 nan 8.210 nan 0.000 0.458 688 T N -1.438 113.241 114.554 0.208 0.000 2.902 688 T HA 0.453 4.805 4.350 0.004 0.000 0.283 688 T C -1.540 173.336 174.700 0.294 0.000 1.009 688 T CA -1.918 60.320 62.100 0.229 0.000 1.051 688 T CB 1.617 70.570 68.868 0.142 0.000 0.999 688 T HN -0.062 nan 8.240 nan 0.000 0.474 689 P HA -0.046 nan 4.420 nan 0.000 0.223 689 P C 1.769 179.275 177.300 0.344 0.000 1.151 689 P CA 0.696 63.989 63.100 0.323 0.000 0.787 689 P CB -0.331 31.498 31.700 0.216 0.000 0.788 690 V N -3.587 116.475 119.914 0.246 0.000 2.515 690 V HA -0.195 3.927 4.120 0.004 0.000 0.250 690 V C 2.358 178.520 176.094 0.112 0.000 1.058 690 V CA 1.150 63.553 62.300 0.172 0.000 1.064 690 V CB -2.266 29.585 31.823 0.046 0.000 0.675 690 V HN -0.102 nan 8.190 nan 0.000 0.461 691 F N 1.735 121.644 119.950 -0.068 0.000 2.154 691 F HA -0.215 4.314 4.527 0.004 0.000 0.301 691 F C 2.463 178.388 175.800 0.209 0.000 1.087 691 F CA 2.367 60.335 58.000 -0.054 0.000 1.274 691 F CB -0.243 38.628 39.000 -0.216 0.000 1.009 691 F HN 0.280 nan 8.300 nan 0.000 0.485 692 H N -1.255 118.146 119.070 0.551 0.000 2.539 692 H HA 0.098 4.657 4.556 0.004 0.000 0.269 692 H C 0.335 175.916 175.328 0.421 0.000 0.980 692 H CA 0.218 56.552 56.048 0.477 0.000 1.152 692 H CB -0.083 29.929 29.762 0.417 0.000 1.407 692 H HN 0.242 nan 8.280 nan 0.000 0.564 693 Q N 2.128 122.216 119.800 0.479 0.000 2.331 693 Q HA 0.131 4.473 4.340 0.004 0.000 0.257 693 Q C -0.562 175.687 176.000 0.414 0.000 0.957 693 Q CA -0.340 55.694 55.803 0.384 0.000 0.923 693 Q CB 0.604 29.531 28.738 0.315 0.000 1.212 693 Q HN 0.233 nan 8.270 nan 0.000 0.443 694 E N 3.673 124.068 120.200 0.324 0.000 2.413 694 E HA 0.169 4.522 4.350 0.004 0.000 0.263 694 E C -0.428 176.322 176.600 0.250 0.000 1.015 694 E CA 0.478 57.028 56.400 0.249 0.000 0.916 694 E CB 0.706 30.535 29.700 0.216 0.000 0.947 694 E HN 0.603 nan 8.360 nan 0.000 0.440 695 M N 2.325 122.079 119.600 0.257 0.000 2.593 695 M HA 0.461 4.944 4.480 0.004 0.000 0.290 695 M C -1.051 175.380 176.300 0.218 0.000 1.244 695 M CA -0.739 54.728 55.300 0.279 0.000 0.857 695 M CB 1.773 34.582 32.600 0.348 0.000 1.738 695 M HN 0.248 nan 8.290 nan 0.000 0.461 696 L N 1.350 122.710 121.223 0.228 0.000 2.385 696 L HA 0.538 4.881 4.340 0.004 0.000 0.273 696 L C -0.803 176.140 176.870 0.120 0.000 0.990 696 L CA -0.481 54.489 54.840 0.216 0.000 0.821 696 L CB 1.999 44.252 42.059 0.323 0.000 1.279 696 L HN 0.709 nan 8.230 nan 0.000 0.412 697 N N 2.729 121.499 118.700 0.116 0.000 2.372 697 N HA 0.587 5.329 4.740 0.004 0.000 0.285 697 N C -1.786 173.780 175.510 0.093 0.000 1.008 697 N CA -0.331 52.716 53.050 -0.005 0.000 0.880 697 N CB 1.655 40.166 38.487 0.041 0.000 1.239 697 N HN 0.508 nan 8.380 nan 0.000 0.484 698 Y N -0.055 120.270 120.300 0.042 0.000 2.689 698 Y HA 0.481 5.033 4.550 0.004 0.000 0.333 698 Y C -1.395 174.513 175.900 0.014 0.000 1.208 698 Y CA -1.316 56.804 58.100 0.032 0.000 1.055 698 Y CB 0.867 39.357 38.460 0.051 0.000 1.304 698 Y HN 0.219 nan 8.280 nan 0.000 0.455 699 R N 1.944 122.566 120.500 0.203 0.000 2.310 699 R HA 0.660 5.003 4.340 0.004 0.000 0.324 699 R C -1.386 174.982 176.300 0.113 0.000 0.955 699 R CA -0.578 55.571 56.100 0.082 0.000 0.830 699 R CB 1.315 31.643 30.300 0.045 0.000 1.154 699 R HN 0.640 nan 8.270 nan 0.000 0.458 700 L N 1.855 123.118 121.223 0.066 0.000 2.334 700 L HA 0.560 4.902 4.340 0.004 0.000 0.272 700 L C 0.483 177.359 176.870 0.010 0.000 1.020 700 L CA -0.812 54.065 54.840 0.063 0.000 0.812 700 L CB 2.127 44.224 42.059 0.064 0.000 1.264 700 L HN 0.638 nan 8.230 nan 0.000 0.439 701 T N -1.013 113.555 114.554 0.024 0.000 2.918 701 T HA 0.570 4.922 4.350 0.004 0.000 0.286 701 T C -2.615 172.119 174.700 0.057 0.000 1.026 701 T CA -2.236 59.869 62.100 0.008 0.000 1.031 701 T CB 1.560 70.440 68.868 0.020 0.000 1.046 701 T HN 0.197 nan 8.240 nan 0.000 0.479 702 P HA 0.262 nan 4.420 nan 0.000 0.267 702 P C -0.553 176.641 177.300 -0.178 0.000 1.201 702 P CA -0.112 62.935 63.100 -0.088 0.000 0.775 702 P CB 0.390 32.023 31.700 -0.111 0.000 0.854 703 S N 0.096 115.635 115.700 -0.268 0.000 2.579 703 S HA 0.627 5.100 4.470 0.004 0.000 0.272 703 S C -1.217 173.121 174.600 -0.437 0.000 1.141 703 S CA -0.857 57.166 58.200 -0.294 0.000 0.843 703 S CB 0.771 63.884 63.200 -0.145 0.000 1.122 703 S HN 0.139 nan 8.310 nan 0.000 0.468 704 F N 1.412 121.263 119.950 -0.166 0.000 2.408 704 F HA 0.564 5.093 4.527 0.004 0.000 0.344 704 F C 0.919 176.586 175.800 -0.221 0.000 1.112 704 F CA -0.238 57.648 58.000 -0.189 0.000 1.096 704 F CB 1.144 39.980 39.000 -0.273 0.000 1.129 704 F HN 0.478 nan 8.300 nan 0.000 0.486 705 E N 2.353 122.555 120.200 0.004 0.000 2.299 705 E HA 0.267 4.620 4.350 0.004 0.000 0.265 705 E C -1.142 175.379 176.600 -0.132 0.000 0.911 705 E CA -0.925 55.404 56.400 -0.119 0.000 0.789 705 E CB 1.874 31.555 29.700 -0.032 0.000 1.246 705 E HN 0.469 nan 8.360 nan 0.000 0.427 706 Y N 0.937 121.250 120.300 0.022 0.000 2.357 706 Y HA 0.089 4.641 4.550 0.004 0.000 0.340 706 Y C 1.101 176.994 175.900 -0.011 0.000 1.260 706 Y CA 0.062 58.164 58.100 0.002 0.000 1.425 706 Y CB 0.753 39.204 38.460 -0.016 0.000 1.326 706 Y HN 0.277 nan 8.280 nan 0.000 0.580 707 Q N 1.066 120.954 119.800 0.147 0.000 2.456 707 Q HA 0.592 4.935 4.340 0.004 0.000 0.284 707 Q C -3.065 172.902 176.000 -0.055 0.000 1.061 707 Q CA -2.538 53.282 55.803 0.029 0.000 0.799 707 Q CB 1.617 30.357 28.738 0.004 0.000 1.445 707 Q HN 0.280 nan 8.270 nan 0.000 0.411 708 P HA 0.102 nan 4.420 nan 0.000 0.272 708 P C -0.854 176.233 177.300 -0.355 0.000 1.223 708 P CA -0.152 62.829 63.100 -0.198 0.000 0.784 708 P CB 0.377 31.971 31.700 -0.176 0.000 0.923 709 D N 3.134 123.213 120.400 -0.536 0.000 2.488 709 D HA -0.019 4.623 4.640 0.004 0.000 0.238 709 D C -1.223 174.431 176.300 -1.075 0.000 1.138 709 D CA -0.707 52.691 54.000 -1.004 0.000 0.873 709 D CB 0.390 40.224 40.800 -1.611 0.000 1.183 709 D HN 0.271 nan 8.370 nan 0.000 0.458 710 P HA -0.084 nan 4.420 nan 0.000 0.225 710 P C 1.354 178.094 177.300 -0.933 0.000 1.156 710 P CA 0.786 63.275 63.100 -1.019 0.000 0.787 710 P CB -0.115 30.730 31.700 -1.426 0.000 0.802 711 W N 0.316 121.178 121.300 -0.731 0.000 2.525 711 W HA 0.088 4.751 4.660 0.004 0.000 0.259 711 W C 1.279 177.813 176.519 0.024 0.000 1.253 711 W CA 0.309 57.536 57.345 -0.196 0.000 1.262 711 W CB -2.074 27.458 29.460 0.121 0.000 1.122 711 W HN -0.177 nan 8.180 nan 0.000 0.607 712 N N 0.456 118.999 118.700 -0.261 0.000 2.416 712 N HA -0.064 4.678 4.740 0.004 0.000 0.177 712 N C 1.559 177.043 175.510 -0.044 0.000 1.036 712 N CA 2.154 55.154 53.050 -0.084 0.000 0.901 712 N CB -0.308 38.062 38.487 -0.195 0.000 0.976 712 N HN 0.502 nan 8.380 nan 0.000 0.444 713 T N -3.710 110.782 114.554 -0.104 0.000 2.964 713 T HA 0.051 4.403 4.350 0.004 0.000 0.249 713 T C 0.691 175.377 174.700 -0.023 0.000 1.000 713 T CA -0.222 61.839 62.100 -0.065 0.000 0.992 713 T CB -0.230 68.572 68.868 -0.111 0.000 1.087 713 T HN 0.068 nan 8.240 nan 0.000 0.489 714 H N 1.817 120.811 119.070 -0.127 0.000 3.034 714 H HA 0.349 4.908 4.556 0.004 0.000 0.324 714 H C -0.492 174.762 175.328 -0.123 0.000 1.015 714 H CA 0.014 55.966 56.048 -0.160 0.000 1.429 714 H CB 0.315 29.945 29.762 -0.220 0.000 1.429 714 H HN 0.060 nan 8.280 nan 0.000 0.585 715 V N 7.449 126.921 119.914 -0.735 0.000 2.372 715 V HA -0.010 4.112 4.120 0.004 0.000 0.261 715 V C -0.213 175.442 176.094 -0.731 0.000 1.055 715 V CA -0.372 61.638 62.300 -0.483 0.000 0.930 715 V CB -0.419 31.231 31.823 -0.289 0.000 1.031 715 V HN 0.744 nan 8.190 nan 0.000 0.479 716 W N 5.563 126.735 121.300 -0.214 0.000 2.303 716 W HA 0.262 4.925 4.660 0.004 0.000 0.318 716 W C 1.459 177.961 176.519 -0.028 0.000 1.362 716 W CA -0.412 56.929 57.345 -0.006 0.000 1.234 716 W CB 0.667 30.192 29.460 0.107 0.000 1.248 716 W HN 0.496 nan 8.180 nan 0.000 0.546 717 K N 2.965 123.484 120.400 0.199 0.000 2.314 717 K HA 0.265 4.587 4.320 0.004 0.000 0.198 717 K C 1.038 177.729 176.600 0.151 0.000 1.045 717 K CA 0.811 57.167 56.287 0.114 0.000 0.988 717 K CB 0.095 32.630 32.500 0.057 0.000 0.783 717 K HN 0.762 nan 8.250 nan 0.000 0.484 718 G N 0.000 108.947 108.800 0.245 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.204 45.100 0.173 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925