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 3n5x_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 0.000 175.964 176.300 -0.560 0.000 0.893 299 R CA 0.000 55.854 56.100 -0.411 0.000 0.921 299 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 300 F N 2.933 122.948 119.950 0.109 0.000 2.529 300 F HA 0.545 5.074 4.527 0.003 0.000 0.320 300 F C -0.237 175.613 175.800 0.084 0.000 1.118 300 F CA -0.792 57.280 58.000 0.121 0.000 0.915 300 F CB 1.799 40.836 39.000 0.061 0.000 1.161 300 F HN 0.047 nan 8.300 nan 0.000 0.445 301 L N 3.846 125.216 121.223 0.246 0.000 2.341 301 L HA 0.520 4.862 4.340 0.003 0.000 0.278 301 L C -0.570 176.381 176.870 0.135 0.000 1.005 301 L CA -0.856 54.028 54.840 0.074 0.000 0.818 301 L CB 2.045 44.005 42.059 -0.164 0.000 1.259 301 L HN 0.580 nan 8.230 nan 0.000 0.418 302 K N 2.729 123.182 120.400 0.088 0.000 2.138 302 K HA 0.656 4.978 4.320 0.003 0.000 0.263 302 K C -0.850 175.778 176.600 0.047 0.000 0.965 302 K CA -0.687 55.638 56.287 0.063 0.000 0.868 302 K CB 2.536 35.046 32.500 0.017 0.000 1.083 302 K HN 0.404 nan 8.250 nan 0.000 0.443 303 V N -0.800 119.123 119.914 0.015 0.000 2.680 303 V HA 0.575 4.697 4.120 0.003 0.000 0.309 303 V C -0.764 175.266 176.094 -0.106 0.000 1.052 303 V CA -0.980 61.316 62.300 -0.007 0.000 0.908 303 V CB 1.670 33.517 31.823 0.039 0.000 1.001 303 V HN 0.761 nan 8.190 nan 0.000 0.431 304 K N 3.017 123.340 120.400 -0.128 0.000 2.259 304 K HA 0.474 4.796 4.320 0.003 0.000 0.249 304 K C -0.787 175.659 176.600 -0.256 0.000 0.942 304 K CA -0.732 55.373 56.287 -0.304 0.000 0.816 304 K CB 1.752 33.890 32.500 -0.602 0.000 1.155 304 K HN 0.922 nan 8.250 nan 0.000 0.428 305 N N 3.579 122.130 118.700 -0.249 0.000 2.424 305 N HA 0.114 4.856 4.740 0.003 0.000 0.271 305 N C -0.379 175.053 175.510 -0.131 0.000 0.985 305 N CA -0.345 52.661 53.050 -0.074 0.000 0.921 305 N CB 0.556 39.043 38.487 0.000 0.000 1.149 305 N HN 0.675 nan 8.380 nan 0.000 0.492 306 W N 1.830 123.207 121.300 0.127 0.000 3.047 306 W HA 0.164 4.825 4.660 0.002 0.000 0.250 306 W C 1.762 178.300 176.519 0.032 0.000 1.314 306 W CA -0.226 57.179 57.345 0.100 0.000 1.540 306 W CB 0.577 30.132 29.460 0.159 0.000 1.127 306 W HN 0.539 nan 8.180 nan 0.000 0.679 307 E N -0.737 119.564 120.200 0.169 0.000 2.102 307 E HA -0.064 4.288 4.350 0.003 0.000 0.190 307 E C 2.044 178.655 176.600 0.019 0.000 0.971 307 E CA 1.825 58.238 56.400 0.022 0.000 0.821 307 E CB -0.416 29.276 29.700 -0.014 0.000 0.777 307 E HN 0.305 nan 8.360 nan 0.000 0.460 308 T N -2.382 112.179 114.554 0.013 0.000 3.001 308 T HA 0.072 4.424 4.350 0.003 0.000 0.251 308 T C 0.387 175.054 174.700 -0.054 0.000 1.040 308 T CA 0.290 62.380 62.100 -0.016 0.000 0.985 308 T CB 0.359 69.221 68.868 -0.011 0.000 1.011 308 T HN -0.176 nan 8.240 nan 0.000 0.509 309 D N 0.204 120.546 120.400 -0.098 0.000 3.006 309 D HA -0.130 4.512 4.640 0.003 0.000 0.208 309 D C -0.012 176.187 176.300 -0.169 0.000 1.116 309 D CA 0.611 54.510 54.000 -0.169 0.000 0.998 309 D CB -2.017 38.712 40.800 -0.119 0.000 1.124 309 D HN 0.462 nan 8.370 nan 0.000 0.413 310 V N 0.981 120.816 119.914 -0.132 0.000 2.617 310 V HA 0.079 4.201 4.120 0.003 0.000 0.304 310 V C 0.973 176.965 176.094 -0.171 0.000 1.040 310 V CA 0.182 62.405 62.300 -0.128 0.000 1.149 310 V CB 1.327 33.090 31.823 -0.100 0.000 0.914 310 V HN -0.030 nan 8.190 nan 0.000 0.487 311 V N 6.943 126.760 119.914 -0.162 0.000 2.555 311 V HA 0.571 4.693 4.120 0.003 0.000 0.302 311 V C -0.075 175.919 176.094 -0.167 0.000 1.038 311 V CA -0.544 61.654 62.300 -0.171 0.000 0.887 311 V CB 1.717 33.450 31.823 -0.150 0.000 0.991 311 V HN 0.640 nan 8.190 nan 0.000 0.434 312 L N 2.766 123.866 121.223 -0.206 0.000 2.333 312 L HA 0.738 5.080 4.340 0.003 0.000 0.263 312 L C -0.248 176.590 176.870 -0.053 0.000 1.014 312 L CA -0.475 54.221 54.840 -0.241 0.000 0.820 312 L CB 2.700 44.330 42.059 -0.715 0.000 1.352 312 L HN 0.537 nan 8.230 nan 0.000 0.421 313 T N -0.107 114.525 114.554 0.130 0.000 2.812 313 T HA 0.227 4.579 4.350 0.003 0.000 0.282 313 T C -1.094 173.859 174.700 0.422 0.000 0.990 313 T CA -0.461 61.781 62.100 0.237 0.000 0.960 313 T CB 1.451 70.395 68.868 0.128 0.000 0.948 313 T HN 0.442 nan 8.240 nan 0.000 0.438 314 D N 2.182 122.831 120.400 0.415 0.000 2.280 314 D HA 0.253 4.895 4.640 0.003 0.000 0.236 314 D C 0.875 177.368 176.300 0.320 0.000 1.082 314 D CA -0.323 53.870 54.000 0.322 0.000 0.834 314 D CB 1.668 42.663 40.800 0.325 0.000 1.100 314 D HN 0.628 nan 8.370 nan 0.000 0.486 315 T N 1.043 115.675 114.554 0.130 0.000 2.969 315 T HA -0.036 4.316 4.350 0.003 0.000 0.250 315 T C 1.859 176.377 174.700 -0.304 0.000 1.021 315 T CA -0.238 61.809 62.100 -0.087 0.000 1.003 315 T CB 0.062 68.906 68.868 -0.040 0.000 1.040 315 T HN 0.248 nan 8.240 nan 0.000 0.492 316 L N 3.267 124.392 121.223 -0.163 0.000 2.187 316 L HA -0.108 4.234 4.340 0.003 0.000 0.213 316 L C 2.575 179.242 176.870 -0.340 0.000 1.100 316 L CA 1.872 56.610 54.840 -0.170 0.000 0.765 316 L CB -0.951 41.086 42.059 -0.037 0.000 0.904 316 L HN 0.587 nan 8.230 nan 0.000 0.437 317 H N -1.163 117.578 119.070 -0.547 0.000 2.492 317 H HA -0.181 4.378 4.556 0.004 0.000 0.296 317 H C 1.901 176.924 175.328 -0.507 0.000 1.095 317 H CA 1.574 57.004 56.048 -1.031 0.000 1.281 317 H CB -0.776 28.437 29.762 -0.916 0.000 1.374 317 H HN 0.452 nan 8.280 nan 0.000 0.545 318 L N 0.435 121.157 121.223 -0.834 0.000 2.275 318 L HA -0.091 4.251 4.340 0.003 0.000 0.215 318 L C 1.929 178.637 176.870 -0.269 0.000 1.119 318 L CA 0.915 55.451 54.840 -0.506 0.000 0.790 318 L CB -0.170 41.591 42.059 -0.495 0.000 0.919 318 L HN 0.112 nan 8.230 nan 0.000 0.443 319 K N 0.098 120.359 120.400 -0.232 0.000 2.404 319 K HA 0.112 4.434 4.320 0.003 0.000 0.194 319 K C 0.882 177.449 176.600 -0.055 0.000 1.023 319 K CA 0.085 56.303 56.287 -0.114 0.000 1.094 319 K CB 0.105 32.557 32.500 -0.080 0.000 0.841 319 K HN 0.294 nan 8.250 nan 0.000 0.523 320 S N 0.731 116.383 115.700 -0.079 0.000 2.549 320 S HA 0.125 4.597 4.470 0.003 0.000 0.279 320 S C 1.115 175.720 174.600 0.009 0.000 1.321 320 S CA -0.075 58.133 58.200 0.013 0.000 1.054 320 S CB 1.158 64.368 63.200 0.016 0.000 0.899 320 S HN 0.285 nan 8.310 nan 0.000 0.497 321 T N 2.022 116.597 114.554 0.035 0.000 3.151 321 T HA 0.295 4.647 4.350 0.003 0.000 0.239 321 T C 0.826 175.544 174.700 0.029 0.000 0.979 321 T CA -0.335 61.780 62.100 0.024 0.000 1.194 321 T CB -0.673 68.210 68.868 0.026 0.000 0.982 321 T HN 0.512 nan 8.240 nan 0.000 0.428 322 L N 2.628 123.874 121.223 0.038 0.000 2.476 322 L HA 0.358 4.700 4.340 0.003 0.000 0.255 322 L C 0.838 177.732 176.870 0.040 0.000 1.218 322 L CA -0.748 54.113 54.840 0.035 0.000 0.819 322 L CB 0.200 42.279 42.059 0.033 0.000 1.119 322 L HN 0.499 nan 8.230 nan 0.000 0.485 323 E N -0.719 119.501 120.200 0.033 0.000 2.283 323 E HA 0.182 4.534 4.350 0.003 0.000 0.267 323 E C 0.034 176.655 176.600 0.035 0.000 1.045 323 E CA -0.188 56.232 56.400 0.033 0.000 0.884 323 E CB 1.435 31.151 29.700 0.027 0.000 1.106 323 E HN 0.727 nan 8.360 nan 0.000 0.408 324 T N -1.577 112.999 114.554 0.037 0.000 3.051 324 T HA 0.293 4.645 4.350 0.003 0.000 0.255 324 T C 1.426 176.141 174.700 0.024 0.000 1.085 324 T CA 0.471 62.592 62.100 0.034 0.000 1.109 324 T CB 0.013 68.906 68.868 0.043 0.000 0.921 324 T HN 0.896 nan 8.240 nan 0.000 0.488 325 G N 0.549 109.364 108.800 0.025 0.000 2.284 325 G HA2 -0.256 3.706 3.960 0.003 0.000 0.230 325 G HA3 -0.256 3.706 3.960 0.003 0.000 0.230 325 G C 0.353 175.269 174.900 0.026 0.000 1.021 325 G CA -0.200 44.914 45.100 0.024 0.000 0.619 325 G HN 0.753 nan 8.290 nan 0.000 0.510 326 C N 1.947 121.262 119.300 0.025 0.000 2.595 326 C HA 0.801 5.263 4.460 0.003 0.000 0.384 326 C C 1.123 176.124 174.990 0.019 0.000 1.289 326 C CA 0.633 59.664 59.018 0.022 0.000 2.372 326 C CB 0.741 28.492 27.740 0.018 0.000 2.593 326 C HN 1.026 nan 8.230 nan 0.000 0.639 327 T N -1.456 113.108 114.554 0.017 0.000 2.831 327 T HA 0.389 4.741 4.350 0.003 0.000 0.287 327 T C 0.336 175.010 174.700 -0.043 0.000 1.070 327 T CA -0.533 61.571 62.100 0.005 0.000 1.010 327 T CB 1.002 69.898 68.868 0.048 0.000 1.264 327 T HN 0.534 nan 8.240 nan 0.000 0.532 328 E N -0.485 119.640 120.200 -0.125 0.000 2.333 328 E HA -0.031 4.321 4.350 0.003 0.000 0.198 328 E C 1.210 177.609 176.600 -0.334 0.000 1.007 328 E CA 1.320 57.567 56.400 -0.255 0.000 0.845 328 E CB -0.284 29.194 29.700 -0.369 0.000 0.766 328 E HN 0.751 nan 8.360 nan 0.000 0.507 329 H N -1.462 117.610 119.070 0.002 0.000 2.654 329 H HA 0.395 4.952 4.556 0.003 0.000 0.264 329 H C -0.056 175.272 175.328 0.001 0.000 0.954 329 H CA -0.028 56.021 56.048 0.001 0.000 1.199 329 H CB 1.207 30.971 29.762 0.002 0.000 1.446 329 H HN -0.005 nan 8.280 nan 0.000 0.516 330 I N 0.359 120.983 120.570 0.091 0.000 2.644 330 I HA 0.239 4.411 4.170 0.003 0.000 0.291 330 I C -1.424 174.712 176.117 0.031 0.000 1.180 330 I CA -0.980 60.355 61.300 0.057 0.000 1.040 330 I CB 1.476 39.512 38.000 0.061 0.000 1.255 330 I HN 0.101 nan 8.210 nan 0.000 0.422 331 C N 8.071 127.383 119.300 0.019 0.000 2.307 331 C HA 0.528 4.990 4.460 0.003 0.000 0.340 331 C C 0.836 175.837 174.990 0.019 0.000 1.275 331 C CA -0.566 58.460 59.018 0.013 0.000 1.811 331 C CB 0.527 28.267 27.740 0.000 0.000 2.372 331 C HN 0.814 nan 8.230 nan 0.000 0.531 332 M N 5.093 124.708 119.600 0.024 0.000 2.655 332 M HA 0.189 4.671 4.480 0.003 0.000 0.311 332 M C 1.765 178.086 176.300 0.036 0.000 1.229 332 M CA 0.103 55.421 55.300 0.029 0.000 0.972 332 M CB -0.405 32.212 32.600 0.029 0.000 1.366 332 M HN 1.010 nan 8.290 nan 0.000 0.500 333 G N 1.470 110.291 108.800 0.035 0.000 2.485 333 G HA2 -0.207 3.755 3.960 0.003 0.000 0.221 333 G HA3 -0.207 3.755 3.960 0.003 0.000 0.221 333 G C 1.362 176.312 174.900 0.084 0.000 1.115 333 G CA 1.452 46.583 45.100 0.051 0.000 0.751 333 G HN 0.590 nan 8.290 nan 0.000 0.567 334 S N -0.434 115.312 115.700 0.077 0.000 2.568 334 S HA 0.409 4.881 4.470 0.003 0.000 0.232 334 S C 0.430 175.087 174.600 0.094 0.000 0.975 334 S CA -0.676 57.586 58.200 0.103 0.000 0.949 334 S CB 0.174 63.424 63.200 0.083 0.000 0.829 334 S HN 0.003 nan 8.310 nan 0.000 0.479 335 I N 2.486 123.101 120.570 0.075 0.000 2.371 335 I HA 0.265 4.437 4.170 0.003 0.000 0.290 335 I C 1.348 177.511 176.117 0.077 0.000 1.028 335 I CA -0.154 61.184 61.300 0.063 0.000 1.345 335 I CB 0.776 38.801 38.000 0.043 0.000 1.407 335 I HN 0.354 nan 8.210 nan 0.000 0.501 336 M N 6.386 126.038 119.600 0.086 0.000 2.200 336 M HA 0.027 4.509 4.480 0.003 0.000 0.265 336 M C 0.165 176.473 176.300 0.015 0.000 1.066 336 M CA 1.719 57.084 55.300 0.109 0.000 1.127 336 M CB 0.318 32.989 32.600 0.119 0.000 1.379 336 M HN 0.429 nan 8.290 nan 0.000 0.420 337 L N 2.297 123.522 121.223 0.002 0.000 2.502 337 L HA 0.403 4.745 4.340 0.003 0.000 0.247 337 L C -2.064 174.815 176.870 0.015 0.000 1.180 337 L CA -1.728 53.108 54.840 -0.006 0.000 0.956 337 L CB 0.035 42.095 42.059 0.002 0.000 1.282 337 L HN 0.148 nan 8.230 nan 0.000 0.470 349 R N 2.407 122.909 120.500 0.002 0.000 2.573 349 R HA 0.752 5.094 4.340 0.003 0.000 0.272 349 R C 0.124 176.437 176.300 0.022 0.000 1.009 349 R CA -0.304 55.804 56.100 0.013 0.000 1.059 349 R CB 1.804 32.114 30.300 0.015 0.000 1.112 349 R HN 0.675 nan 8.270 nan 0.000 0.517 350 T N 1.333 115.903 114.554 0.028 0.000 2.899 350 T HA 0.135 4.487 4.350 0.003 0.000 0.284 350 T C 1.183 175.912 174.700 0.048 0.000 1.004 350 T CA -0.751 61.368 62.100 0.033 0.000 1.043 350 T CB 1.224 70.109 68.868 0.028 0.000 1.013 350 T HN 0.420 nan 8.240 nan 0.000 0.518 351 K N 0.734 121.163 120.400 0.048 0.000 2.074 351 K HA -0.224 4.098 4.320 0.003 0.000 0.209 351 K C 1.970 178.617 176.600 0.078 0.000 1.048 351 K CA 2.000 58.325 56.287 0.063 0.000 0.926 351 K CB -0.213 32.311 32.500 0.040 0.000 0.713 351 K HN 0.727 nan 8.250 nan 0.000 0.444 352 D N 1.095 121.528 120.400 0.056 0.000 2.106 352 D HA -0.221 4.421 4.640 0.003 0.000 0.191 352 D C 2.084 178.429 176.300 0.076 0.000 0.997 352 D CA 1.868 55.904 54.000 0.059 0.000 0.834 352 D CB 0.034 40.857 40.800 0.038 0.000 0.956 352 D HN 0.336 nan 8.370 nan 0.000 0.448 353 Q N -0.571 119.267 119.800 0.063 0.000 2.245 353 Q HA -0.078 4.264 4.340 0.003 0.000 0.201 353 Q C 2.261 178.305 176.000 0.073 0.000 0.955 353 Q CA 0.524 56.362 55.803 0.059 0.000 0.870 353 Q CB -0.313 28.450 28.738 0.042 0.000 0.945 353 Q HN 0.362 nan 8.270 nan 0.000 0.461 354 L N 0.399 121.678 121.223 0.093 0.000 2.072 354 L HA -0.010 4.332 4.340 0.003 0.000 0.205 354 L C 2.162 179.101 176.870 0.116 0.000 1.079 354 L CA 1.448 56.355 54.840 0.113 0.000 0.752 354 L CB -0.673 41.469 42.059 0.138 0.000 0.906 354 L HN 0.177 nan 8.230 nan 0.000 0.436 355 F N 1.534 121.490 119.950 0.010 0.000 2.134 355 F HA -0.076 4.453 4.527 0.003 0.000 0.299 355 F C -0.565 175.231 175.800 -0.007 0.000 1.097 355 F CA 1.411 59.396 58.000 -0.025 0.000 1.264 355 F CB -1.467 37.509 39.000 -0.041 0.000 1.001 355 F HN 0.175 nan 8.300 nan 0.000 0.479 356 P HA -0.182 nan 4.420 nan 0.000 0.216 356 P C 2.064 179.304 177.300 -0.100 0.000 1.150 356 P CA 1.674 64.729 63.100 -0.075 0.000 0.837 356 P CB -0.228 31.489 31.700 0.028 0.000 0.786 357 L N -0.732 120.467 121.223 -0.041 0.000 2.056 357 L HA -0.120 4.222 4.340 0.003 0.000 0.207 357 L C 2.731 179.610 176.870 0.014 0.000 1.078 357 L CA 1.550 56.394 54.840 0.008 0.000 0.749 357 L CB -1.227 40.856 42.059 0.040 0.000 0.901 357 L HN -0.061 nan 8.230 nan 0.000 0.433 358 A N 0.274 123.041 122.820 -0.088 0.000 1.873 358 A HA -0.245 4.077 4.320 0.003 0.000 0.215 358 A C 2.407 179.883 177.584 -0.180 0.000 1.186 358 A CA 1.929 53.892 52.037 -0.124 0.000 0.616 358 A CB -0.445 18.270 19.000 -0.475 0.000 0.823 358 A HN 0.325 nan 8.150 nan 0.000 0.442 359 K N -0.169 119.947 120.400 -0.473 0.000 2.057 359 K HA -0.214 4.107 4.320 0.003 0.000 0.207 359 K C 2.091 178.638 176.600 -0.089 0.000 1.049 359 K CA 1.688 57.746 56.287 -0.381 0.000 0.931 359 K CB -0.198 31.968 32.500 -0.558 0.000 0.714 359 K HN 0.618 nan 8.250 nan 0.000 0.440 360 E N -0.185 119.994 120.200 -0.035 0.000 2.058 360 E HA -0.233 4.119 4.350 0.003 0.000 0.194 360 E C 1.914 178.580 176.600 0.111 0.000 0.997 360 E CA 1.379 57.810 56.400 0.051 0.000 0.801 360 E CB -0.246 29.488 29.700 0.057 0.000 0.746 360 E HN 0.377 nan 8.360 nan 0.000 0.450 361 F N 1.401 121.364 119.950 0.022 0.000 2.095 361 F HA -0.177 4.352 4.527 0.003 0.000 0.298 361 F C 2.037 177.890 175.800 0.089 0.000 1.104 361 F CA 1.463 59.505 58.000 0.071 0.000 1.232 361 F CB -0.325 38.729 39.000 0.090 0.000 0.987 361 F HN 0.001 nan 8.300 nan 0.000 0.475 362 L N -0.122 121.056 121.223 -0.075 0.000 2.093 362 L HA -0.201 4.141 4.340 0.003 0.000 0.208 362 L C 2.163 179.023 176.870 -0.016 0.000 1.085 362 L CA 1.285 56.087 54.840 -0.063 0.000 0.755 362 L CB -0.865 41.268 42.059 0.123 0.000 0.904 362 L HN 0.077 nan 8.230 nan 0.000 0.435 363 D N -0.112 120.322 120.400 0.056 0.000 2.123 363 D HA -0.209 4.433 4.640 0.003 0.000 0.196 363 D C 2.295 178.628 176.300 0.055 0.000 0.992 363 D CA 1.194 55.285 54.000 0.151 0.000 0.833 363 D CB -0.144 40.845 40.800 0.314 0.000 0.954 363 D HN 0.384 nan 8.370 nan 0.000 0.455 364 Q N -0.828 118.936 119.800 -0.060 0.000 2.050 364 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 364 Q C 2.105 177.898 176.000 -0.345 0.000 0.980 364 Q CA 1.155 56.883 55.803 -0.124 0.000 0.840 364 Q CB -0.264 28.443 28.738 -0.052 0.000 0.898 364 Q HN 0.395 nan 8.270 nan 0.000 0.424 365 Y N -0.037 119.792 120.300 -0.785 0.000 2.114 365 Y HA -0.305 4.247 4.550 0.003 0.000 0.284 365 Y C 1.715 177.132 175.900 -0.805 0.000 1.143 365 Y CA 1.659 59.024 58.100 -1.224 0.000 1.135 365 Y CB -0.445 37.209 38.460 -1.343 0.000 0.980 365 Y HN 0.096 nan 8.280 nan 0.000 0.499 366 Y N -0.291 119.607 120.300 -0.670 0.000 2.352 366 Y HA -0.192 4.360 4.550 0.003 0.000 0.292 366 Y C 2.772 178.429 175.900 -0.404 0.000 1.136 366 Y CA 1.615 59.323 58.100 -0.655 0.000 1.227 366 Y CB -0.459 37.474 38.460 -0.878 0.000 0.991 366 Y HN 0.106 nan 8.280 nan 0.000 0.545 367 S N -0.640 114.984 115.700 -0.126 0.000 2.368 367 S HA -0.214 4.258 4.470 0.003 0.000 0.224 367 S C 2.282 176.786 174.600 -0.160 0.000 1.029 367 S CA 1.411 59.572 58.200 -0.066 0.000 0.988 367 S CB -0.579 62.579 63.200 -0.070 0.000 0.838 367 S HN 0.645 nan 8.310 nan 0.000 0.462 368 S N 2.449 117.988 115.700 -0.268 0.000 2.402 368 S HA -0.063 4.409 4.470 0.003 0.000 0.229 368 S C 1.694 176.149 174.600 -0.241 0.000 1.021 368 S CA 1.108 59.190 58.200 -0.197 0.000 0.974 368 S CB -0.821 62.294 63.200 -0.141 0.000 0.800 368 S HN 0.721 nan 8.310 nan 0.000 0.484 369 I N -2.033 118.280 120.570 -0.428 0.000 3.812 369 I HA 0.377 4.549 4.170 0.003 0.000 0.320 369 I C -0.014 175.991 176.117 -0.188 0.000 1.276 369 I CA -0.474 60.617 61.300 -0.348 0.000 1.164 369 I CB -0.610 37.062 38.000 -0.546 0.000 1.009 369 I HN 0.020 nan 8.210 nan 0.000 0.431 370 K N 1.787 122.108 120.400 -0.131 0.000 3.150 370 K HA -0.148 4.174 4.320 0.003 0.000 0.267 370 K C -0.042 176.558 176.600 -0.000 0.000 1.028 370 K CA 0.310 56.570 56.287 -0.045 0.000 0.753 370 K CB -1.129 31.350 32.500 -0.034 0.000 1.288 370 K HN 0.486 nan 8.250 nan 0.000 0.473 371 R N 0.111 120.627 120.500 0.026 0.000 2.616 371 R HA 0.142 4.484 4.340 0.003 0.000 0.427 371 R C -0.231 176.164 176.300 0.159 0.000 1.030 371 R CA -0.390 55.775 56.100 0.107 0.000 1.133 371 R CB 0.059 30.461 30.300 0.169 0.000 1.444 371 R HN 0.203 nan 8.270 nan 0.000 0.578 372 F N 1.427 121.387 119.950 0.016 0.000 2.578 372 F HA 0.235 4.764 4.527 0.003 0.000 0.381 372 F C 1.419 177.320 175.800 0.167 0.000 1.069 372 F CA 1.832 59.888 58.000 0.093 0.000 1.231 372 F CB 0.655 39.670 39.000 0.025 0.000 1.086 372 F HN 0.532 nan 8.300 nan 0.000 0.564 373 G N 3.069 111.827 108.800 -0.070 0.000 2.176 373 G HA2 -0.286 3.676 3.960 0.003 0.000 0.253 373 G HA3 -0.286 3.676 3.960 0.003 0.000 0.253 373 G C 0.291 175.129 174.900 -0.103 0.000 0.979 373 G CA 0.230 45.221 45.100 -0.182 0.000 0.641 373 G HN 1.143 nan 8.290 nan 0.000 0.530 374 S N -0.393 115.284 115.700 -0.038 0.000 2.600 374 S HA 0.480 4.952 4.470 0.003 0.000 0.265 374 S C 1.400 175.941 174.600 -0.098 0.000 1.325 374 S CA 0.631 58.810 58.200 -0.036 0.000 1.002 374 S CB 1.748 64.959 63.200 0.020 0.000 0.921 374 S HN 0.468 nan 8.310 nan 0.000 0.554 375 K N 0.769 121.129 120.400 -0.066 0.000 2.063 375 K HA -0.155 4.167 4.320 0.003 0.000 0.208 375 K C 2.281 178.826 176.600 -0.091 0.000 1.048 375 K CA 1.411 57.651 56.287 -0.077 0.000 0.928 375 K CB -0.905 31.570 32.500 -0.042 0.000 0.713 375 K HN 0.776 nan 8.250 nan 0.000 0.442 376 A N 0.517 123.306 122.820 -0.052 0.000 1.902 376 A HA -0.242 4.080 4.320 0.003 0.000 0.217 376 A C 2.038 179.486 177.584 -0.228 0.000 1.181 376 A CA 1.845 53.865 52.037 -0.028 0.000 0.623 376 A CB -0.982 18.086 19.000 0.114 0.000 0.818 376 A HN 0.630 nan 8.150 nan 0.000 0.443 377 H N -1.421 117.253 119.070 -0.660 0.000 2.290 377 H HA -0.146 4.412 4.556 0.003 0.000 0.298 377 H C 2.055 177.010 175.328 -0.621 0.000 1.087 377 H CA 1.631 56.958 56.048 -1.200 0.000 1.291 377 H CB -0.066 29.107 29.762 -0.981 0.000 1.369 377 H HN 0.321 nan 8.280 nan 0.000 0.492 378 M N 0.831 120.172 119.600 -0.431 0.000 2.117 378 M HA -0.143 4.339 4.480 0.003 0.000 0.262 378 M C 1.689 177.863 176.300 -0.210 0.000 1.065 378 M CA 1.128 56.206 55.300 -0.370 0.000 1.114 378 M CB -0.781 31.649 32.600 -0.284 0.000 1.361 378 M HN 0.330 nan 8.290 nan 0.000 0.408 379 D N -0.283 120.026 120.400 -0.152 0.000 2.117 379 D HA -0.154 4.488 4.640 0.003 0.000 0.197 379 D C 2.113 178.385 176.300 -0.047 0.000 0.987 379 D CA 1.100 55.053 54.000 -0.078 0.000 0.829 379 D CB -0.241 40.533 40.800 -0.044 0.000 0.961 379 D HN 0.141 nan 8.370 nan 0.000 0.460 380 R N 0.658 121.126 120.500 -0.053 0.000 2.081 380 R HA -0.003 4.339 4.340 0.003 0.000 0.235 380 R C 2.301 178.613 176.300 0.021 0.000 1.131 380 R CA 0.872 56.987 56.100 0.024 0.000 0.960 380 R CB -0.749 29.617 30.300 0.110 0.000 0.856 380 R HN 0.185 nan 8.270 nan 0.000 0.436 381 L N 0.118 121.323 121.223 -0.030 0.000 2.012 381 L HA -0.180 4.162 4.340 0.003 0.000 0.210 381 L C 2.551 179.476 176.870 0.093 0.000 1.073 381 L CA 2.052 56.908 54.840 0.027 0.000 0.748 381 L CB -0.611 41.418 42.059 -0.051 0.000 0.891 381 L HN 0.406 nan 8.230 nan 0.000 0.431 382 E N 0.189 120.391 120.200 0.004 0.000 2.085 382 E HA -0.299 4.053 4.350 0.003 0.000 0.194 382 E C 2.105 178.704 176.600 -0.002 0.000 0.994 382 E CA 1.559 57.948 56.400 -0.018 0.000 0.801 382 E CB 0.042 29.713 29.700 -0.047 0.000 0.743 382 E HN 0.435 nan 8.360 nan 0.000 0.453 383 E N -0.188 120.021 120.200 0.014 0.000 2.051 383 E HA -0.179 4.173 4.350 0.003 0.000 0.192 383 E C 2.102 178.729 176.600 0.045 0.000 0.991 383 E CA 1.413 57.831 56.400 0.029 0.000 0.799 383 E CB 0.129 29.856 29.700 0.044 0.000 0.748 383 E HN 0.152 nan 8.360 nan 0.000 0.449 384 V N 1.921 121.866 119.914 0.051 0.000 2.343 384 V HA -0.282 3.840 4.120 0.003 0.000 0.247 384 V C 2.416 178.550 176.094 0.067 0.000 1.051 384 V CA 2.051 64.355 62.300 0.006 0.000 1.036 384 V CB -0.881 30.841 31.823 -0.168 0.000 0.654 384 V HN 0.444 nan 8.190 nan 0.000 0.451 385 N N 0.234 119.018 118.700 0.140 0.000 2.061 385 N HA -0.257 4.485 4.740 0.003 0.000 0.193 385 N C 1.930 177.374 175.510 -0.111 0.000 1.030 385 N CA 1.699 54.681 53.050 -0.114 0.000 0.856 385 N CB -0.042 38.199 38.487 -0.411 0.000 1.023 385 N HN 0.485 nan 8.380 nan 0.000 0.424 386 K N 0.546 120.909 120.400 -0.061 0.000 2.148 386 K HA -0.124 4.198 4.320 0.003 0.000 0.204 386 K C 1.939 178.538 176.600 -0.002 0.000 1.050 386 K CA 0.898 57.160 56.287 -0.042 0.000 0.942 386 K CB -0.039 32.444 32.500 -0.028 0.000 0.724 386 K HN 0.312 nan 8.250 nan 0.000 0.446 387 E N 0.974 121.195 120.200 0.034 0.000 2.047 387 E HA -0.137 4.215 4.350 0.003 0.000 0.191 387 E C 1.925 178.575 176.600 0.082 0.000 0.987 387 E CA 0.814 57.257 56.400 0.072 0.000 0.799 387 E CB 0.076 29.851 29.700 0.126 0.000 0.752 387 E HN 0.202 nan 8.360 nan 0.000 0.449 388 I N 1.547 122.172 120.570 0.092 0.000 2.179 388 I HA -0.303 3.869 4.170 0.003 0.000 0.242 388 I C 2.591 178.734 176.117 0.043 0.000 1.088 388 I CA 1.740 63.100 61.300 0.100 0.000 1.357 388 I CB -0.544 37.535 38.000 0.132 0.000 1.051 388 I HN 0.262 nan 8.210 nan 0.000 0.409 389 E N 0.474 120.671 120.200 -0.004 0.000 2.110 389 E HA -0.244 4.108 4.350 0.003 0.000 0.193 389 E C 2.157 178.752 176.600 -0.007 0.000 0.988 389 E CA 1.736 58.121 56.400 -0.025 0.000 0.804 389 E CB -0.275 29.385 29.700 -0.067 0.000 0.745 389 E HN 0.373 nan 8.360 nan 0.000 0.458 390 S N 0.067 115.769 115.700 0.003 0.000 2.404 390 S HA -0.063 4.409 4.470 0.003 0.000 0.223 390 S C 2.078 176.688 174.600 0.016 0.000 1.040 390 S CA 1.330 59.534 58.200 0.007 0.000 0.957 390 S CB -0.157 63.047 63.200 0.008 0.000 0.826 390 S HN 0.532 nan 8.310 nan 0.000 0.491 391 T N -2.880 111.691 114.554 0.030 0.000 3.040 391 T HA 0.369 4.721 4.350 0.003 0.000 0.266 391 T C 0.688 175.409 174.700 0.035 0.000 1.005 391 T CA 0.829 62.948 62.100 0.031 0.000 0.906 391 T CB -0.016 68.875 68.868 0.039 0.000 1.082 391 T HN 0.291 nan 8.240 nan 0.000 0.531 392 S N -0.384 115.343 115.700 0.045 0.000 2.929 392 S HA -0.152 4.320 4.470 0.003 0.000 0.271 392 S C 0.310 174.954 174.600 0.074 0.000 1.295 392 S CA 1.454 59.684 58.200 0.050 0.000 1.277 392 S CB -2.091 61.127 63.200 0.030 0.000 1.557 392 S HN 1.031 nan 8.310 nan 0.000 0.666 393 T N -0.787 113.827 114.554 0.100 0.000 2.648 393 T HA 0.686 5.038 4.350 0.003 0.000 0.304 393 T C -1.942 172.908 174.700 0.249 0.000 1.312 393 T CA -0.077 62.106 62.100 0.137 0.000 1.023 393 T CB 1.406 70.284 68.868 0.017 0.000 1.612 393 T HN 0.662 nan 8.240 nan 0.000 0.487 394 Y N -0.571 119.736 120.300 0.011 0.000 2.670 394 Y HA 0.810 5.362 4.550 0.003 0.000 0.334 394 Y C -1.319 174.592 175.900 0.019 0.000 1.185 394 Y CA -1.269 56.848 58.100 0.029 0.000 1.053 394 Y CB 1.061 39.556 38.460 0.060 0.000 1.298 394 Y HN 0.360 nan 8.280 nan 0.000 0.459 395 Q N 2.337 122.159 119.800 0.036 0.000 2.282 395 Q HA 0.472 4.814 4.340 0.003 0.000 0.260 395 Q C -0.945 175.078 176.000 0.039 0.000 0.964 395 Q CA -0.792 54.984 55.803 -0.045 0.000 0.880 395 Q CB 2.784 31.535 28.738 0.021 0.000 1.286 395 Q HN 0.783 nan 8.270 nan 0.000 0.445 396 L N 2.244 123.454 121.223 -0.023 0.000 2.397 396 L HA 0.215 4.557 4.340 0.003 0.000 0.271 396 L C 0.756 177.655 176.870 0.048 0.000 1.148 396 L CA -0.549 54.327 54.840 0.060 0.000 0.825 396 L CB 0.311 42.383 42.059 0.021 0.000 1.117 396 L HN 0.197 nan 8.230 nan 0.000 0.456 397 K N 1.608 122.038 120.400 0.049 0.000 2.319 397 K HA 0.012 4.334 4.320 0.003 0.000 0.265 397 K C 0.508 177.094 176.600 -0.023 0.000 1.000 397 K CA -0.228 56.066 56.287 0.011 0.000 0.943 397 K CB 0.546 33.044 32.500 -0.004 0.000 0.950 397 K HN 0.456 nan 8.250 nan 0.000 0.485 398 D N 0.776 121.165 120.400 -0.019 0.000 2.123 398 D HA -0.158 4.484 4.640 0.003 0.000 0.196 398 D C 1.663 177.945 176.300 -0.031 0.000 0.992 398 D CA 2.075 56.058 54.000 -0.029 0.000 0.833 398 D CB -0.282 40.508 40.800 -0.016 0.000 0.954 398 D HN 0.735 nan 8.370 nan 0.000 0.455 399 T N -0.958 113.576 114.554 -0.033 0.000 2.788 399 T HA -0.149 4.203 4.350 0.003 0.000 0.268 399 T C 1.802 176.451 174.700 -0.084 0.000 1.044 399 T CA 1.187 63.277 62.100 -0.016 0.000 1.139 399 T CB -0.379 68.500 68.868 0.018 0.000 0.867 399 T HN 0.225 nan 8.240 nan 0.000 0.454 400 E N 0.756 120.808 120.200 -0.247 0.000 2.107 400 E HA 0.073 4.425 4.350 0.003 0.000 0.191 400 E C 2.069 178.734 176.600 0.108 0.000 0.982 400 E CA 0.630 56.890 56.400 -0.233 0.000 0.809 400 E CB -0.261 29.342 29.700 -0.163 0.000 0.756 400 E HN 0.302 nan 8.360 nan 0.000 0.459 401 L N 1.016 122.238 121.223 -0.001 0.000 2.017 401 L HA -0.156 4.186 4.340 0.003 0.000 0.208 401 L C 2.026 178.878 176.870 -0.029 0.000 1.073 401 L CA 1.510 56.306 54.840 -0.074 0.000 0.745 401 L CB -0.144 41.824 42.059 -0.153 0.000 0.894 401 L HN 0.107 nan 8.230 nan 0.000 0.432 402 I N -1.775 118.808 120.570 0.022 0.000 2.179 402 I HA -0.348 3.824 4.170 0.003 0.000 0.242 402 I C 2.384 178.602 176.117 0.169 0.000 1.088 402 I CA 1.755 63.087 61.300 0.054 0.000 1.357 402 I CB -0.525 37.504 38.000 0.048 0.000 1.051 402 I HN 0.344 nan 8.210 nan 0.000 0.409 403 Y N 1.713 122.104 120.300 0.151 0.000 2.128 403 Y HA -0.238 4.314 4.550 0.003 0.000 0.284 403 Y C 2.393 178.497 175.900 0.341 0.000 1.154 403 Y CA 1.787 60.061 58.100 0.290 0.000 1.149 403 Y CB -0.804 37.840 38.460 0.305 0.000 0.976 403 Y HN 0.095 nan 8.280 nan 0.000 0.505 404 G N -0.177 108.825 108.800 0.337 0.000 2.421 404 G HA2 -0.275 3.687 3.960 0.003 0.000 0.216 404 G HA3 -0.275 3.687 3.960 0.003 0.000 0.216 404 G C 1.805 176.686 174.900 -0.032 0.000 1.171 404 G CA 1.077 46.277 45.100 0.167 0.000 0.775 404 G HN 0.630 nan 8.290 nan 0.000 0.543 405 A N 0.767 123.558 122.820 -0.048 0.000 1.902 405 A HA 0.006 4.328 4.320 0.003 0.000 0.217 405 A C 2.306 179.928 177.584 0.063 0.000 1.181 405 A CA 1.976 53.975 52.037 -0.062 0.000 0.623 405 A CB -0.363 18.611 19.000 -0.045 0.000 0.818 405 A HN 0.377 nan 8.150 nan 0.000 0.443 406 K N -1.323 119.159 120.400 0.136 0.000 2.057 406 K HA -0.181 4.141 4.320 0.003 0.000 0.207 406 K C 1.945 178.607 176.600 0.103 0.000 1.049 406 K CA 1.804 58.242 56.287 0.252 0.000 0.931 406 K CB -0.316 32.359 32.500 0.292 0.000 0.714 406 K HN 0.650 nan 8.250 nan 0.000 0.440 407 H N -0.097 118.894 119.070 -0.132 0.000 2.428 407 H HA 0.028 4.586 4.556 0.003 0.000 0.296 407 H C 1.908 177.101 175.328 -0.226 0.000 1.062 407 H CA 1.199 57.064 56.048 -0.305 0.000 1.350 407 H CB -0.108 29.376 29.762 -0.463 0.000 1.403 407 H HN 0.255 nan 8.280 nan 0.000 0.533 408 A N 0.492 123.217 122.820 -0.158 0.000 1.908 408 A HA -0.219 4.103 4.320 0.003 0.000 0.218 408 A C 2.061 179.617 177.584 -0.048 0.000 1.181 408 A CA 1.565 53.385 52.037 -0.361 0.000 0.627 408 A CB -0.996 17.359 19.000 -1.076 0.000 0.818 408 A HN 0.602 nan 8.150 nan 0.000 0.445 409 W N 0.809 122.085 121.300 -0.042 0.000 2.355 409 W HA -0.119 4.543 4.660 0.003 0.000 0.309 409 W C 2.378 178.857 176.519 -0.066 0.000 1.206 409 W CA 1.513 58.899 57.345 0.069 0.000 1.284 409 W CB -0.763 28.744 29.460 0.080 0.000 1.145 409 W HN 0.366 nan 8.180 nan 0.000 0.502 410 R N 0.263 120.649 120.500 -0.191 0.000 2.117 410 R HA -0.204 4.138 4.340 0.003 0.000 0.243 410 R C 1.547 177.652 176.300 -0.325 0.000 1.143 410 R CA 1.876 57.610 56.100 -0.611 0.000 0.968 410 R CB -0.532 28.970 30.300 -1.331 0.000 0.863 410 R HN 0.105 nan 8.270 nan 0.000 0.444 411 N N 0.073 118.658 118.700 -0.192 0.000 2.398 411 N HA 0.021 4.763 4.740 0.003 0.000 0.188 411 N C -0.454 175.028 175.510 -0.046 0.000 1.122 411 N CA 0.601 53.578 53.050 -0.121 0.000 0.866 411 N CB 0.548 38.977 38.487 -0.097 0.000 0.970 411 N HN 0.156 nan 8.380 nan 0.000 0.462 412 A N 1.012 123.860 122.820 0.047 0.000 2.544 412 A HA 0.191 4.513 4.320 0.003 0.000 0.301 412 A C 1.407 179.007 177.584 0.026 0.000 1.368 412 A CA -0.258 51.829 52.037 0.084 0.000 1.045 412 A CB -0.144 18.982 19.000 0.210 0.000 1.129 412 A HN 0.261 nan 8.150 nan 0.000 0.540 413 S N 2.760 118.429 115.700 -0.052 0.000 2.442 413 S HA -0.155 4.317 4.470 0.003 0.000 0.236 413 S C 1.473 176.030 174.600 -0.071 0.000 1.007 413 S CA 1.087 59.246 58.200 -0.068 0.000 0.965 413 S CB -0.216 62.906 63.200 -0.130 0.000 0.773 413 S HN 0.754 nan 8.310 nan 0.000 0.504 414 R N -0.344 120.079 120.500 -0.128 0.000 2.310 414 R HA 0.255 4.597 4.340 0.003 0.000 0.202 414 R C 0.271 176.587 176.300 0.027 0.000 0.933 414 R CA 0.087 56.115 56.100 -0.120 0.000 1.054 414 R CB -0.200 29.808 30.300 -0.486 0.000 0.985 414 R HN 0.431 nan 8.270 nan 0.000 0.489 415 C N 0.658 119.976 119.300 0.031 0.000 2.281 415 C HA 0.207 4.669 4.460 0.003 0.000 0.336 415 C C 1.899 176.879 174.990 -0.017 0.000 1.217 415 C CA -0.677 58.389 59.018 0.081 0.000 1.730 415 C CB 0.369 28.242 27.740 0.221 0.000 2.338 415 C HN 0.281 nan 8.230 nan 0.000 0.521 416 V N 6.127 125.978 119.914 -0.105 0.000 3.380 416 V HA 0.170 4.292 4.120 0.003 0.000 0.268 416 V C 1.829 177.964 176.094 0.068 0.000 1.168 416 V CA 2.198 64.335 62.300 -0.272 0.000 1.156 416 V CB -0.187 31.487 31.823 -0.248 0.000 0.785 416 V HN 1.076 nan 8.190 nan 0.000 0.487 417 G N -0.720 108.159 108.800 0.132 0.000 3.233 417 G HA2 0.019 3.981 3.960 0.003 0.000 0.227 417 G HA3 0.019 3.981 3.960 0.003 0.000 0.227 417 G C 1.310 176.279 174.900 0.114 0.000 1.175 417 G CA -0.295 44.896 45.100 0.153 0.000 0.781 417 G HN 0.448 nan 8.290 nan 0.000 0.542 418 R N -0.158 120.365 120.500 0.038 0.000 2.328 418 R HA 0.156 4.498 4.340 0.003 0.000 0.207 418 R C 2.028 177.854 176.300 -0.791 0.000 1.056 418 R CA 0.053 55.911 56.100 -0.403 0.000 1.016 418 R CB -0.185 29.975 30.300 -0.233 0.000 0.872 418 R HN 0.423 nan 8.270 nan 0.000 0.471 419 I N 1.024 121.233 120.570 -0.600 0.000 2.423 419 I HA -0.287 3.885 4.170 0.003 0.000 0.254 419 I C 1.348 177.279 176.117 -0.310 0.000 1.151 419 I CA 1.389 62.434 61.300 -0.425 0.000 1.421 419 I CB 0.163 38.124 38.000 -0.065 0.000 1.079 419 I HN 0.213 nan 8.210 nan 0.000 0.431 420 Q N 0.422 120.000 119.800 -0.370 0.000 2.403 420 Q HA -0.102 4.240 4.340 0.003 0.000 0.203 420 Q C 1.621 177.118 176.000 -0.839 0.000 0.932 420 Q CA 0.451 56.028 55.803 -0.378 0.000 0.945 420 Q CB -0.175 28.519 28.738 -0.072 0.000 1.045 420 Q HN 0.793 nan 8.270 nan 0.000 0.511 421 W N 0.992 121.567 121.300 -1.209 0.000 2.350 421 W HA -0.171 4.491 4.660 0.003 0.000 0.289 421 W C 1.301 177.471 176.519 -0.582 0.000 1.215 421 W CA 1.455 57.922 57.345 -1.462 0.000 1.236 421 W CB -1.178 27.604 29.460 -1.131 0.000 1.130 421 W HN 0.153 nan 8.180 nan 0.000 0.541 422 S N 0.403 115.182 115.700 -1.535 0.000 2.561 422 S HA -0.008 4.464 4.470 0.003 0.000 0.225 422 S C 0.913 175.215 174.600 -0.496 0.000 0.977 422 S CA 0.404 57.856 58.200 -1.246 0.000 0.926 422 S CB -0.362 61.960 63.200 -1.463 0.000 0.769 422 S HN 0.294 nan 8.310 nan 0.000 0.533 423 K N 0.984 121.191 120.400 -0.320 0.000 2.356 423 K HA 0.496 4.818 4.320 0.003 0.000 0.243 423 K C -1.578 175.096 176.600 0.123 0.000 1.072 423 K CA -0.664 55.579 56.287 -0.073 0.000 1.014 423 K CB 0.335 32.824 32.500 -0.018 0.000 1.523 423 K HN 0.296 nan 8.250 nan 0.000 0.455 424 L N 3.000 124.281 121.223 0.097 0.000 2.516 424 L HA 0.301 4.643 4.340 0.003 0.000 0.267 424 L C -1.426 175.430 176.870 -0.023 0.000 0.957 424 L CA -0.405 54.523 54.840 0.148 0.000 0.860 424 L CB 1.993 44.217 42.059 0.276 0.000 1.265 424 L HN 0.430 nan 8.230 nan 0.000 0.403 425 Q N 3.131 122.860 119.800 -0.118 0.000 2.294 425 Q HA 0.572 4.914 4.340 0.003 0.000 0.257 425 Q C -1.548 174.099 176.000 -0.589 0.000 0.955 425 Q CA -0.145 55.418 55.803 -0.400 0.000 0.936 425 Q CB 1.331 29.738 28.738 -0.553 0.000 1.188 425 Q HN 0.543 nan 8.270 nan 0.000 0.420 426 V N 6.099 125.692 119.914 -0.534 0.000 2.350 426 V HA 0.395 4.517 4.120 0.003 0.000 0.276 426 V C -0.741 175.033 176.094 -0.532 0.000 1.028 426 V CA -0.552 61.491 62.300 -0.429 0.000 0.860 426 V CB 0.370 32.066 31.823 -0.212 0.000 0.990 426 V HN 0.640 nan 8.190 nan 0.000 0.453 427 F N 2.741 122.578 119.950 -0.188 0.000 2.385 427 F HA 0.383 4.912 4.527 0.003 0.000 0.360 427 F C 0.453 176.105 175.800 -0.246 0.000 1.122 427 F CA -1.206 56.681 58.000 -0.187 0.000 1.090 427 F CB 1.025 39.929 39.000 -0.159 0.000 1.150 427 F HN 0.436 nan 8.300 nan 0.000 0.472 428 D N 3.110 123.491 120.400 -0.031 0.000 2.365 428 D HA 0.398 5.040 4.640 0.003 0.000 0.237 428 D C 0.122 176.256 176.300 -0.277 0.000 1.190 428 D CA -0.009 53.894 54.000 -0.162 0.000 0.867 428 D CB 1.153 41.897 40.800 -0.093 0.000 1.050 428 D HN 0.598 nan 8.370 nan 0.000 0.491 429 A N 4.548 127.018 122.820 -0.583 0.000 2.630 429 A HA 0.170 4.492 4.320 0.003 0.000 0.290 429 A C 1.548 178.823 177.584 -0.516 0.000 1.267 429 A CA -0.395 51.036 52.037 -1.009 0.000 0.950 429 A CB -0.018 17.825 19.000 -1.927 0.000 1.144 429 A HN 0.557 nan 8.150 nan 0.000 0.527 430 R N 0.486 120.819 120.500 -0.277 0.000 2.316 430 R HA -0.068 4.274 4.340 0.003 0.000 0.202 430 R C 0.651 176.898 176.300 -0.088 0.000 1.029 430 R CA 1.147 57.154 56.100 -0.155 0.000 1.018 430 R CB 0.047 30.306 30.300 -0.069 0.000 0.888 430 R HN 0.655 nan 8.270 nan 0.000 0.471 431 D N -0.794 119.585 120.400 -0.036 0.000 2.339 431 D HA -0.056 4.586 4.640 0.003 0.000 0.217 431 D C 0.250 176.625 176.300 0.126 0.000 1.050 431 D CA -0.275 53.759 54.000 0.056 0.000 0.856 431 D CB -0.439 40.418 40.800 0.095 0.000 0.922 431 D HN -0.009 nan 8.370 nan 0.000 0.518 432 C N 1.341 120.708 119.300 0.112 0.000 2.637 432 C HA 0.479 4.941 4.460 0.003 0.000 0.418 432 C C 1.829 176.999 174.990 0.299 0.000 1.319 432 C CA 0.687 59.870 59.018 0.274 0.000 1.949 432 C CB -0.018 27.945 27.740 0.371 0.000 2.639 432 C HN 0.557 nan 8.230 nan 0.000 0.594 433 T N 0.507 115.278 114.554 0.361 0.000 2.969 433 T HA 0.260 4.612 4.350 0.003 0.000 0.258 433 T C 0.352 175.246 174.700 0.322 0.000 0.962 433 T CA 0.613 62.944 62.100 0.384 0.000 0.903 433 T CB -0.118 68.892 68.868 0.238 0.000 1.177 433 T HN 0.876 nan 8.240 nan 0.000 0.511 434 T N -1.708 113.017 114.554 0.285 0.000 2.901 434 T HA 0.810 5.162 4.350 0.003 0.000 0.293 434 T C 1.413 176.210 174.700 0.161 0.000 1.084 434 T CA -0.242 61.969 62.100 0.185 0.000 1.008 434 T CB 1.514 70.502 68.868 0.201 0.000 1.170 434 T HN 0.077 nan 8.240 nan 0.000 0.509 435 A N 0.138 123.020 122.820 0.103 0.000 1.933 435 A HA -0.053 4.269 4.320 0.003 0.000 0.218 435 A C 1.986 179.522 177.584 -0.081 0.000 1.175 435 A CA 1.873 53.939 52.037 0.048 0.000 0.628 435 A CB -1.487 17.601 19.000 0.147 0.000 0.814 435 A HN 1.018 nan 8.150 nan 0.000 0.444 436 H N -0.744 118.374 119.070 0.080 0.000 2.352 436 H HA -0.041 4.517 4.556 0.003 0.000 0.299 436 H C 2.382 177.706 175.328 -0.006 0.000 1.097 436 H CA 1.700 57.738 56.048 -0.018 0.000 1.311 436 H CB -0.274 29.582 29.762 0.158 0.000 1.377 436 H HN 0.490 nan 8.280 nan 0.000 0.504 437 G N 0.063 108.988 108.800 0.207 0.000 2.421 437 G HA2 -0.277 3.685 3.960 0.003 0.000 0.216 437 G HA3 -0.277 3.685 3.960 0.003 0.000 0.216 437 G C 1.612 176.697 174.900 0.309 0.000 1.171 437 G CA 1.096 46.339 45.100 0.238 0.000 0.775 437 G HN 0.292 nan 8.290 nan 0.000 0.543 438 M N -0.460 119.272 119.600 0.219 0.000 2.108 438 M HA 0.006 4.488 4.480 0.003 0.000 0.261 438 M C 2.333 178.714 176.300 0.136 0.000 1.066 438 M CA 1.394 56.782 55.300 0.148 0.000 1.107 438 M CB -0.504 31.928 32.600 -0.281 0.000 1.356 438 M HN 0.295 nan 8.290 nan 0.000 0.406 439 F N 1.326 121.090 119.950 -0.311 0.000 2.095 439 F HA -0.321 4.208 4.527 0.003 0.000 0.298 439 F C 2.173 177.885 175.800 -0.147 0.000 1.104 439 F CA 1.984 59.736 58.000 -0.414 0.000 1.232 439 F CB -0.212 38.157 39.000 -1.053 0.000 0.987 439 F HN 0.179 nan 8.300 nan 0.000 0.475 440 N N -0.477 118.080 118.700 -0.240 0.000 2.084 440 N HA -0.251 4.491 4.740 0.003 0.000 0.190 440 N C 1.783 177.152 175.510 -0.235 0.000 1.030 440 N CA 1.969 54.830 53.050 -0.316 0.000 0.849 440 N CB -0.726 37.641 38.487 -0.199 0.000 1.012 440 N HN 0.468 nan 8.380 nan 0.000 0.423 441 Y N 0.354 120.617 120.300 -0.061 0.000 2.165 441 Y HA -0.117 4.435 4.550 0.003 0.000 0.286 441 Y C 2.133 178.006 175.900 -0.045 0.000 1.155 441 Y CA 1.180 59.256 58.100 -0.040 0.000 1.164 441 Y CB -0.093 38.431 38.460 0.106 0.000 0.978 441 Y HN 0.136 nan 8.280 nan 0.000 0.513 442 I N -1.625 119.048 120.570 0.172 0.000 2.252 442 I HA -0.331 3.841 4.170 0.003 0.000 0.245 442 I C 2.294 178.382 176.117 -0.049 0.000 1.102 442 I CA 0.787 62.133 61.300 0.078 0.000 1.385 442 I CB -0.484 37.569 38.000 0.088 0.000 1.064 442 I HN 0.303 nan 8.210 nan 0.000 0.414 443 C N 0.854 120.018 119.300 -0.225 0.000 2.413 443 C HA -0.149 4.313 4.460 0.003 0.000 0.276 443 C C 2.619 177.534 174.990 -0.126 0.000 1.248 443 C CA 0.914 59.788 59.018 -0.241 0.000 1.742 443 C CB -1.424 26.050 27.740 -0.443 0.000 2.017 443 C HN 0.551 nan 8.230 nan 0.000 0.481 444 N N -0.152 118.455 118.700 -0.156 0.000 2.188 444 N HA -0.130 4.612 4.740 0.003 0.000 0.184 444 N C 1.435 176.868 175.510 -0.128 0.000 1.018 444 N CA 1.393 54.339 53.050 -0.174 0.000 0.858 444 N CB -0.828 37.483 38.487 -0.293 0.000 0.989 444 N HN 0.765 nan 8.380 nan 0.000 0.426 445 H N 0.360 119.312 119.070 -0.196 0.000 2.290 445 H HA -0.033 4.525 4.556 0.003 0.000 0.298 445 H C 1.833 177.220 175.328 0.100 0.000 1.087 445 H CA 1.683 57.707 56.048 -0.040 0.000 1.291 445 H CB 0.065 29.852 29.762 0.042 0.000 1.369 445 H HN -0.099 nan 8.280 nan 0.000 0.492 446 V N 0.957 121.048 119.914 0.294 0.000 2.287 446 V HA -0.280 3.842 4.120 0.003 0.000 0.248 446 V C 2.502 178.689 176.094 0.155 0.000 1.053 446 V CA 2.327 64.751 62.300 0.206 0.000 1.027 446 V CB -0.557 31.310 31.823 0.073 0.000 0.646 446 V HN 0.427 nan 8.190 nan 0.000 0.447 447 K N -1.076 119.384 120.400 0.099 0.000 2.057 447 K HA -0.222 4.099 4.320 0.003 0.000 0.206 447 K C 2.256 178.914 176.600 0.097 0.000 1.050 447 K CA 1.800 58.129 56.287 0.069 0.000 0.935 447 K CB -0.326 32.189 32.500 0.026 0.000 0.715 447 K HN 0.535 nan 8.250 nan 0.000 0.439 448 Y N 0.617 120.936 120.300 0.031 0.000 2.145 448 Y HA -0.183 4.369 4.550 0.003 0.000 0.286 448 Y C 1.945 177.908 175.900 0.105 0.000 1.145 448 Y CA 1.760 59.906 58.100 0.076 0.000 1.148 448 Y CB -0.335 38.209 38.460 0.141 0.000 0.981 448 Y HN 0.140 nan 8.280 nan 0.000 0.507 449 A N -0.956 122.016 122.820 0.254 0.000 1.930 449 A HA -0.118 4.204 4.320 0.003 0.000 0.217 449 A C 2.184 179.828 177.584 0.102 0.000 1.175 449 A CA 2.027 54.182 52.037 0.198 0.000 0.627 449 A CB -1.174 18.001 19.000 0.292 0.000 0.815 449 A HN 0.502 nan 8.150 nan 0.000 0.443 450 T N -0.224 114.387 114.554 0.096 0.000 2.770 450 T HA -0.083 4.269 4.350 0.003 0.000 0.263 450 T C 1.080 175.787 174.700 0.012 0.000 1.039 450 T CA 1.190 63.336 62.100 0.077 0.000 1.142 450 T CB -0.374 68.542 68.868 0.079 0.000 0.868 450 T HN 0.622 nan 8.240 nan 0.000 0.435 451 N N 1.284 119.959 118.700 -0.041 0.000 2.716 451 N HA -0.227 4.515 4.740 0.003 0.000 0.250 451 N C -0.350 175.131 175.510 -0.048 0.000 1.033 451 N CA 0.678 53.677 53.050 -0.085 0.000 0.727 451 N CB -1.524 36.869 38.487 -0.157 0.000 0.950 451 N HN 0.569 nan 8.380 nan 0.000 0.541 452 K N -2.481 117.905 120.400 -0.024 0.000 3.016 452 K HA -0.237 4.085 4.320 0.003 0.000 0.262 452 K C 1.036 177.621 176.600 -0.026 0.000 1.043 452 K CA 1.010 57.284 56.287 -0.021 0.000 0.761 452 K CB -1.773 30.711 32.500 -0.027 0.000 1.230 452 K HN 0.936 nan 8.250 nan 0.000 0.485 453 G N 0.518 109.309 108.800 -0.014 0.000 2.238 453 G HA2 -0.311 3.651 3.960 0.003 0.000 0.217 453 G HA3 -0.311 3.651 3.960 0.003 0.000 0.217 453 G C -0.125 174.761 174.900 -0.023 0.000 0.996 453 G CA 0.104 45.196 45.100 -0.014 0.000 0.632 453 G HN 0.473 nan 8.290 nan 0.000 0.503 454 N N 1.221 119.895 118.700 -0.044 0.000 3.034 454 N HA 0.413 5.155 4.740 0.003 0.000 0.265 454 N C 0.088 175.565 175.510 -0.056 0.000 1.166 454 N CA -0.633 52.373 53.050 -0.075 0.000 1.081 454 N CB -0.096 38.342 38.487 -0.081 0.000 1.378 454 N HN 0.139 nan 8.380 nan 0.000 0.520 455 L N 2.590 123.805 121.223 -0.013 0.000 2.490 455 L HA 0.115 4.457 4.340 0.003 0.000 0.274 455 L C 0.630 177.620 176.870 0.200 0.000 1.201 455 L CA 0.850 55.766 54.840 0.128 0.000 0.869 455 L CB 0.404 42.638 42.059 0.292 0.000 1.123 455 L HN 0.368 nan 8.230 nan 0.000 0.484 456 R N 1.684 122.308 120.500 0.207 0.000 2.561 456 R HA 0.470 4.812 4.340 0.003 0.000 0.297 456 R C -0.557 175.918 176.300 0.291 0.000 0.969 456 R CA -0.707 55.540 56.100 0.245 0.000 0.879 456 R CB 1.656 31.973 30.300 0.029 0.000 1.178 456 R HN 0.552 nan 8.270 nan 0.000 0.445 457 S N 1.363 117.237 115.700 0.290 0.000 2.562 457 S HA 0.488 4.960 4.470 0.003 0.000 0.281 457 S C -0.258 174.393 174.600 0.085 0.000 1.333 457 S CA -0.222 58.045 58.200 0.112 0.000 1.052 457 S CB 1.222 64.451 63.200 0.048 0.000 0.884 457 S HN 0.704 nan 8.310 nan 0.000 0.506 458 A N 2.503 125.324 122.820 0.003 0.000 2.612 458 A HA 0.813 5.135 4.320 0.003 0.000 0.293 458 A C -1.318 176.269 177.584 0.004 0.000 1.075 458 A CA -0.649 51.316 52.037 -0.119 0.000 0.680 458 A CB 1.144 19.990 19.000 -0.257 0.000 1.279 458 A HN 0.795 nan 8.150 nan 0.000 0.411 459 I N 0.423 120.985 120.570 -0.013 0.000 2.686 459 I HA 0.655 4.827 4.170 0.003 0.000 0.295 459 I C -1.043 175.180 176.117 0.177 0.000 1.114 459 I CA -0.107 61.314 61.300 0.201 0.000 1.038 459 I CB 2.421 40.498 38.000 0.128 0.000 1.238 459 I HN 0.607 nan 8.210 nan 0.000 0.420 460 T N 7.786 122.498 114.554 0.263 0.000 2.792 460 T HA 0.581 4.933 4.350 0.003 0.000 0.280 460 T C -0.404 174.138 174.700 -0.263 0.000 0.990 460 T CA -0.247 61.860 62.100 0.012 0.000 0.960 460 T CB 0.976 69.866 68.868 0.036 0.000 0.939 460 T HN 0.299 nan 8.240 nan 0.000 0.439 461 I N 3.945 124.255 120.570 -0.432 0.000 2.382 461 I HA 0.418 4.590 4.170 0.003 0.000 0.285 461 I C -0.565 175.239 176.117 -0.523 0.000 1.007 461 I CA -0.684 60.383 61.300 -0.388 0.000 1.142 461 I CB 0.811 38.559 38.000 -0.420 0.000 1.289 461 I HN 0.469 nan 8.210 nan 0.000 0.453 462 F N 6.547 126.424 119.950 -0.123 0.000 2.362 462 F HA 0.467 4.996 4.527 0.003 0.000 0.311 462 F C -1.900 173.766 175.800 -0.223 0.000 1.161 462 F CA -2.301 55.542 58.000 -0.261 0.000 1.085 462 F CB -0.032 38.841 39.000 -0.210 0.000 1.311 462 F HN 0.210 nan 8.300 nan 0.000 0.524 463 P HA -0.002 nan 4.420 nan 0.000 0.266 463 P C -1.020 176.222 177.300 -0.097 0.000 1.195 463 P CA -0.182 62.757 63.100 -0.267 0.000 0.768 463 P CB 0.250 31.623 31.700 -0.544 0.000 0.838 464 Q N 2.872 122.568 119.800 -0.172 0.000 2.454 464 Q HA 0.127 4.468 4.340 0.003 0.000 0.247 464 Q C 0.140 176.019 176.000 -0.203 0.000 1.028 464 Q CA -0.567 54.947 55.803 -0.482 0.000 0.910 464 Q CB 0.626 28.774 28.738 -0.982 0.000 1.276 464 Q HN 0.305 nan 8.270 nan 0.000 0.489 465 R N 0.484 120.870 120.500 -0.191 0.000 2.583 465 R HA -0.053 4.289 4.340 0.003 0.000 0.274 465 R C 0.347 176.603 176.300 -0.073 0.000 0.998 465 R CA 1.247 57.306 56.100 -0.069 0.000 1.081 465 R CB 0.454 30.707 30.300 -0.077 0.000 0.940 465 R HN 0.968 nan 8.270 nan 0.000 0.413 466 T N -0.610 113.944 114.554 -0.000 0.000 3.571 466 T HA 0.006 4.358 4.350 0.003 0.000 0.217 466 T C 0.884 175.590 174.700 0.010 0.000 0.925 466 T CA 0.287 62.379 62.100 -0.013 0.000 1.376 466 T CB -0.197 68.658 68.868 -0.021 0.000 1.375 466 T HN 0.716 nan 8.240 nan 0.000 0.404 467 D N 0.732 121.167 120.400 0.057 0.000 2.369 467 D HA 0.298 4.940 4.640 0.003 0.000 0.211 467 D C 1.618 177.957 176.300 0.065 0.000 1.077 467 D CA 0.584 54.623 54.000 0.065 0.000 0.842 467 D CB -0.351 40.504 40.800 0.091 0.000 0.947 467 D HN 0.904 nan 8.370 nan 0.000 0.509 468 G N 0.976 109.816 108.800 0.068 0.000 2.179 468 G HA2 -0.372 3.590 3.960 0.003 0.000 0.260 468 G HA3 -0.372 3.590 3.960 0.003 0.000 0.260 468 G C 0.997 175.913 174.900 0.027 0.000 0.977 468 G CA 0.523 45.645 45.100 0.037 0.000 0.641 468 G HN 0.466 nan 8.290 nan 0.000 0.533 469 K N -0.639 119.797 120.400 0.059 0.000 2.358 469 K HA 0.250 4.572 4.320 0.003 0.000 0.197 469 K C 0.645 177.093 176.600 -0.254 0.000 1.025 469 K CA 0.333 56.576 56.287 -0.074 0.000 1.104 469 K CB 0.336 32.790 32.500 -0.078 0.000 0.855 469 K HN 0.520 nan 8.250 nan 0.000 0.531 470 H N 0.280 119.354 119.070 0.006 0.000 2.549 470 H HA 0.176 4.734 4.556 0.003 0.000 0.253 470 H C -1.069 174.274 175.328 0.025 0.000 1.170 470 H CA -0.751 55.300 56.048 0.005 0.000 0.943 470 H CB 0.230 30.012 29.762 0.034 0.000 1.849 470 H HN -0.013 nan 8.280 nan 0.000 0.603 471 D N 0.415 120.867 120.400 0.086 0.000 2.414 471 D HA 0.012 4.654 4.640 0.003 0.000 0.242 471 D C 0.007 176.347 176.300 0.068 0.000 1.129 471 D CA 0.271 54.346 54.000 0.125 0.000 0.885 471 D CB 0.506 41.349 40.800 0.073 0.000 1.198 471 D HN 0.105 nan 8.370 nan 0.000 0.437 472 F N 2.360 122.339 119.950 0.047 0.000 2.427 472 F HA 0.333 4.862 4.527 0.003 0.000 0.352 472 F C 1.081 176.893 175.800 0.021 0.000 1.100 472 F CA -0.028 57.980 58.000 0.014 0.000 1.191 472 F CB 0.619 39.629 39.000 0.015 0.000 1.128 472 F HN -0.134 nan 8.300 nan 0.000 0.533 473 R N 1.762 122.339 120.500 0.127 0.000 2.651 473 R HA 0.502 4.844 4.340 0.003 0.000 0.278 473 R C -1.685 174.717 176.300 0.169 0.000 1.010 473 R CA -0.978 55.206 56.100 0.140 0.000 0.896 473 R CB 1.986 32.364 30.300 0.130 0.000 1.211 473 R HN 0.342 nan 8.270 nan 0.000 0.456 474 V N 3.041 123.035 119.914 0.133 0.000 2.364 474 V HA 0.139 4.261 4.120 0.003 0.000 0.272 474 V C 0.465 176.709 176.094 0.250 0.000 1.036 474 V CA -0.413 61.977 62.300 0.149 0.000 0.880 474 V CB 1.079 32.933 31.823 0.051 0.000 0.991 474 V HN 0.727 nan 8.190 nan 0.000 0.460 475 W N 2.263 123.588 121.300 0.043 0.000 2.436 475 W HA 0.002 4.664 4.660 0.003 0.000 0.284 475 W C 1.095 177.661 176.519 0.079 0.000 1.225 475 W CA -0.286 57.168 57.345 0.181 0.000 1.271 475 W CB -0.727 28.969 29.460 0.393 0.000 1.114 475 W HN 0.529 nan 8.180 nan 0.000 0.559 476 N N 0.202 118.931 118.700 0.047 0.000 2.407 476 N HA -0.040 4.702 4.740 0.003 0.000 0.250 476 N C 1.091 176.434 175.510 -0.278 0.000 1.236 476 N CA 0.831 53.594 53.050 -0.478 0.000 0.879 476 N CB 0.562 38.848 38.487 -0.335 0.000 1.088 476 N HN -0.201 nan 8.380 nan 0.000 0.450 477 S N 0.856 116.371 115.700 -0.308 0.000 2.387 477 S HA -0.080 4.392 4.470 0.003 0.000 0.226 477 S C 0.320 174.817 174.600 -0.172 0.000 1.026 477 S CA 1.026 59.126 58.200 -0.166 0.000 0.972 477 S CB -0.007 63.154 63.200 -0.065 0.000 0.814 477 S HN 0.609 nan 8.310 nan 0.000 0.477 478 Q N -0.685 118.995 119.800 -0.200 0.000 2.423 478 Q HA 0.469 4.811 4.340 0.003 0.000 0.278 478 Q C 0.326 176.185 176.000 -0.234 0.000 1.097 478 Q CA -0.435 55.249 55.803 -0.198 0.000 0.809 478 Q CB 1.847 30.513 28.738 -0.119 0.000 1.391 478 Q HN 0.073 nan 8.270 nan 0.000 0.428 479 L N 0.685 121.771 121.223 -0.228 0.000 2.046 479 L HA -0.031 4.311 4.340 0.003 0.000 0.208 479 L C 0.587 177.310 176.870 -0.245 0.000 1.077 479 L CA 1.339 56.058 54.840 -0.202 0.000 0.747 479 L CB -0.072 41.871 42.059 -0.192 0.000 0.896 479 L HN 0.501 nan 8.230 nan 0.000 0.432 480 I N -0.320 120.029 120.570 -0.368 0.000 2.389 480 I HA 0.385 4.557 4.170 0.003 0.000 0.288 480 I C -0.134 175.405 176.117 -0.964 0.000 0.999 480 I CA -0.342 60.579 61.300 -0.633 0.000 1.129 480 I CB 1.680 39.252 38.000 -0.712 0.000 1.288 480 I HN 0.089 nan 8.210 nan 0.000 0.444 481 R N 4.289 124.326 120.500 -0.772 0.000 2.690 481 R HA 0.451 4.793 4.340 0.003 0.000 0.269 481 R C -1.826 174.244 176.300 -0.383 0.000 1.037 481 R CA -0.849 54.894 56.100 -0.594 0.000 0.877 481 R CB 2.338 32.501 30.300 -0.228 0.000 1.255 481 R HN 0.424 nan 8.270 nan 0.000 0.467 482 Y N 0.593 120.915 120.300 0.035 0.000 2.334 482 Y HA 0.483 5.035 4.550 0.003 0.000 0.328 482 Y C 0.859 176.826 175.900 0.112 0.000 1.130 482 Y CA -0.718 57.461 58.100 0.131 0.000 1.163 482 Y CB 1.648 40.286 38.460 0.297 0.000 1.207 482 Y HN 0.637 nan 8.280 nan 0.000 0.471 483 A N 1.777 124.760 122.820 0.272 0.000 2.466 483 A HA 0.517 4.839 4.320 0.003 0.000 0.238 483 A C 0.477 177.981 177.584 -0.134 0.000 1.074 483 A CA 0.433 52.480 52.037 0.016 0.000 0.774 483 A CB -0.276 18.739 19.000 0.025 0.000 1.015 483 A HN 0.889 nan 8.150 nan 0.000 0.498 484 G N -0.589 107.998 108.800 -0.354 0.000 2.591 484 G HA2 0.593 4.555 3.960 0.003 0.000 0.306 484 G HA3 0.593 4.555 3.960 0.003 0.000 0.306 484 G C -1.519 173.098 174.900 -0.472 0.000 1.334 484 G CA -0.356 44.569 45.100 -0.291 0.000 0.981 484 G HN 0.560 nan 8.290 nan 0.000 0.491 485 Y N 0.632 120.952 120.300 0.034 0.000 2.346 485 Y HA 0.467 5.019 4.550 0.003 0.000 0.332 485 Y C 0.292 176.194 175.900 0.003 0.000 0.985 485 Y CA -1.116 56.999 58.100 0.024 0.000 1.112 485 Y CB 2.536 41.006 38.460 0.018 0.000 1.170 485 Y HN 0.448 nan 8.280 nan 0.000 0.447 486 K N 3.286 123.762 120.400 0.126 0.000 2.322 486 K HA 0.210 4.531 4.320 0.003 0.000 0.283 486 K C -0.381 176.261 176.600 0.070 0.000 1.042 486 K CA -0.149 56.183 56.287 0.074 0.000 0.958 486 K CB 0.539 33.066 32.500 0.045 0.000 0.984 486 K HN 0.526 nan 8.250 nan 0.000 0.473 487 Q N 4.448 124.275 119.800 0.046 0.000 2.221 487 Q HA 0.215 4.557 4.340 0.003 0.000 0.242 487 Q C -1.734 174.275 176.000 0.014 0.000 0.940 487 Q CA -1.997 53.821 55.803 0.024 0.000 0.896 487 Q CB 0.662 29.408 28.738 0.012 0.000 1.226 487 Q HN 0.458 nan 8.270 nan 0.000 0.463 488 P HA -0.178 nan 4.420 nan 0.000 0.217 488 P C 0.490 177.791 177.300 0.002 0.000 1.148 488 P CA 1.442 64.543 63.100 0.002 0.000 0.828 488 P CB 0.173 31.870 31.700 -0.005 0.000 0.783 489 D N -1.998 118.403 120.400 0.001 0.000 2.349 489 D HA 0.064 4.706 4.640 0.003 0.000 0.224 489 D C 1.440 177.743 176.300 0.004 0.000 1.029 489 D CA 0.701 54.702 54.000 0.000 0.000 0.879 489 D CB -0.891 39.907 40.800 -0.003 0.000 0.906 489 D HN 0.231 nan 8.370 nan 0.000 0.528 490 G N -0.015 108.789 108.800 0.008 0.000 2.195 490 G HA2 -0.294 3.668 3.960 0.003 0.000 0.246 490 G HA3 -0.294 3.668 3.960 0.003 0.000 0.246 490 G C 0.473 175.380 174.900 0.012 0.000 0.984 490 G CA 0.440 45.547 45.100 0.011 0.000 0.633 490 G HN 0.836 nan 8.290 nan 0.000 0.525 491 S N -0.265 115.441 115.700 0.010 0.000 2.614 491 S HA 0.681 5.153 4.470 0.003 0.000 0.265 491 S C 0.057 174.666 174.600 0.015 0.000 1.303 491 S CA 0.659 58.864 58.200 0.009 0.000 1.000 491 S CB 1.840 65.042 63.200 0.004 0.000 0.935 491 S HN 0.657 nan 8.310 nan 0.000 0.551 492 T N 1.889 116.448 114.554 0.008 0.000 2.841 492 T HA 0.527 4.879 4.350 0.003 0.000 0.283 492 T C -0.877 173.828 174.700 0.009 0.000 1.000 492 T CA -0.563 61.545 62.100 0.014 0.000 0.977 492 T CB 1.183 70.044 68.868 -0.011 0.000 0.979 492 T HN 0.582 nan 8.240 nan 0.000 0.446 493 L N 3.278 124.539 121.223 0.064 0.000 2.309 493 L HA 0.763 5.105 4.340 0.003 0.000 0.282 493 L C 0.721 177.647 176.870 0.093 0.000 1.036 493 L CA 1.083 55.968 54.840 0.075 0.000 0.806 493 L CB 0.106 42.234 42.059 0.116 0.000 1.220 493 L HN 0.992 nan 8.230 nan 0.000 0.429 494 G N 4.011 112.795 108.800 -0.026 0.000 2.525 494 G HA2 -0.242 3.720 3.960 0.003 0.000 0.248 494 G HA3 -0.242 3.720 3.960 0.003 0.000 0.248 494 G C -0.674 173.999 174.900 -0.378 0.000 1.238 494 G CA 0.057 45.108 45.100 -0.082 0.000 0.926 494 G HN 0.868 nan 8.290 nan 0.000 0.574 495 D N 1.510 121.797 120.400 -0.189 0.000 2.347 495 D HA 0.536 5.178 4.640 0.003 0.000 0.235 495 D C -0.942 175.303 176.300 -0.091 0.000 1.149 495 D CA -1.969 51.901 54.000 -0.217 0.000 0.850 495 D CB 1.327 42.305 40.800 0.297 0.000 1.061 495 D HN -0.000 nan 8.370 nan 0.000 0.487 496 P HA -0.054 nan 4.420 nan 0.000 0.222 496 P C 0.946 178.265 177.300 0.031 0.000 1.147 496 P CA 0.738 63.817 63.100 -0.035 0.000 0.790 496 P CB 0.245 31.925 31.700 -0.035 0.000 0.780 497 A N -0.046 122.818 122.820 0.073 0.000 2.024 497 A HA -0.163 4.159 4.320 0.003 0.000 0.220 497 A C 1.671 179.327 177.584 0.120 0.000 1.164 497 A CA 1.524 53.630 52.037 0.115 0.000 0.643 497 A CB -0.918 18.179 19.000 0.163 0.000 0.806 497 A HN 0.178 nan 8.150 nan 0.000 0.451 498 N N -0.478 118.283 118.700 0.100 0.000 2.234 498 N HA 0.150 4.892 4.740 0.003 0.000 0.227 498 N C 1.070 176.611 175.510 0.052 0.000 1.151 498 N CA 0.244 53.357 53.050 0.106 0.000 0.865 498 N CB 0.706 39.264 38.487 0.119 0.000 1.066 498 N HN 0.216 nan 8.380 nan 0.000 0.515 499 V N 1.058 120.982 119.914 0.017 0.000 2.287 499 V HA -0.268 3.854 4.120 0.003 0.000 0.248 499 V C 2.633 178.703 176.094 -0.039 0.000 1.053 499 V CA 1.808 64.092 62.300 -0.027 0.000 1.027 499 V CB -0.398 31.423 31.823 -0.005 0.000 0.646 499 V HN 0.362 nan 8.190 nan 0.000 0.447 500 Q N -0.845 118.945 119.800 -0.016 0.000 2.050 500 Q HA -0.249 4.093 4.340 0.003 0.000 0.202 500 Q C 2.177 178.021 176.000 -0.259 0.000 0.980 500 Q CA 2.265 58.007 55.803 -0.102 0.000 0.840 500 Q CB -0.228 28.491 28.738 -0.031 0.000 0.898 500 Q HN 0.627 nan 8.270 nan 0.000 0.424 501 F N 0.811 120.540 119.950 -0.369 0.000 2.171 501 F HA -0.163 4.366 4.527 0.003 0.000 0.300 501 F C 2.076 177.713 175.800 -0.272 0.000 1.090 501 F CA 1.858 59.586 58.000 -0.453 0.000 1.293 501 F CB -0.435 38.405 39.000 -0.266 0.000 1.013 501 F HN 0.023 nan 8.300 nan 0.000 0.486 502 T N 0.171 114.615 114.554 -0.183 0.000 2.720 502 T HA -0.218 4.134 4.350 0.003 0.000 0.268 502 T C 1.695 176.294 174.700 -0.168 0.000 1.037 502 T CA 1.875 63.852 62.100 -0.205 0.000 1.144 502 T CB -0.377 68.387 68.868 -0.173 0.000 0.864 502 T HN 0.389 nan 8.240 nan 0.000 0.444 503 E N 0.610 120.719 120.200 -0.152 0.000 2.085 503 E HA -0.088 4.264 4.350 0.003 0.000 0.194 503 E C 2.166 178.662 176.600 -0.173 0.000 0.994 503 E CA 1.006 57.339 56.400 -0.111 0.000 0.801 503 E CB -0.348 29.295 29.700 -0.095 0.000 0.743 503 E HN 0.481 nan 8.360 nan 0.000 0.453 504 I N 0.632 121.020 120.570 -0.302 0.000 2.208 504 I HA -0.342 3.830 4.170 0.003 0.000 0.245 504 I C 2.411 178.342 176.117 -0.310 0.000 1.097 504 I CA 0.750 61.866 61.300 -0.305 0.000 1.363 504 I CB -0.303 37.463 38.000 -0.390 0.000 1.051 504 I HN 0.272 nan 8.210 nan 0.000 0.413 505 C N 0.735 119.760 119.300 -0.458 0.000 2.429 505 C HA -0.141 4.321 4.460 0.003 0.000 0.277 505 C C 2.737 177.701 174.990 -0.043 0.000 1.262 505 C CA 0.623 59.424 59.018 -0.361 0.000 1.733 505 C CB -0.817 26.585 27.740 -0.564 0.000 2.010 505 C HN 0.431 nan 8.230 nan 0.000 0.483 506 I N 0.523 121.125 120.570 0.055 0.000 2.226 506 I HA -0.278 3.894 4.170 0.003 0.000 0.245 506 I C 2.764 178.880 176.117 -0.001 0.000 1.100 506 I CA 1.745 63.109 61.300 0.106 0.000 1.374 506 I CB -0.734 37.331 38.000 0.109 0.000 1.057 506 I HN 0.472 nan 8.210 nan 0.000 0.413 507 Q N 0.662 120.426 119.800 -0.060 0.000 2.135 507 Q HA -0.248 4.094 4.340 0.003 0.000 0.204 507 Q C 1.972 177.908 176.000 -0.107 0.000 0.981 507 Q CA 1.351 57.097 55.803 -0.094 0.000 0.856 507 Q CB 0.093 28.753 28.738 -0.130 0.000 0.902 507 Q HN 0.449 nan 8.270 nan 0.000 0.425 508 Q N -1.132 118.602 119.800 -0.110 0.000 2.482 508 Q HA 0.075 4.417 4.340 0.003 0.000 0.209 508 Q C 0.985 176.937 176.000 -0.080 0.000 0.961 508 Q CA 1.034 56.770 55.803 -0.112 0.000 0.945 508 Q CB 0.961 29.614 28.738 -0.143 0.000 1.012 508 Q HN 0.623 nan 8.270 nan 0.000 0.515 509 G N -0.452 108.327 108.800 -0.034 0.000 2.205 509 G HA2 -0.196 3.766 3.960 0.003 0.000 0.180 509 G HA3 -0.196 3.766 3.960 0.003 0.000 0.180 509 G C -0.546 174.388 174.900 0.058 0.000 1.004 509 G CA -0.336 44.755 45.100 -0.014 0.000 0.670 509 G HN 0.263 nan 8.290 nan 0.000 0.496 510 W N 3.704 124.934 121.300 -0.117 0.000 2.251 510 W HA 0.583 5.245 4.660 0.003 0.000 0.327 510 W C 0.180 176.669 176.519 -0.050 0.000 1.361 510 W CA -0.590 56.703 57.345 -0.087 0.000 1.234 510 W CB 0.698 30.105 29.460 -0.088 0.000 1.212 510 W HN -0.063 nan 8.180 nan 0.000 0.557 511 K N 6.518 126.663 120.400 -0.425 0.000 2.263 511 K HA 0.429 4.751 4.320 0.003 0.000 0.282 511 K C -0.093 175.917 176.600 -0.984 0.000 1.089 511 K CA -0.291 55.695 56.287 -0.502 0.000 0.907 511 K CB 0.406 32.728 32.500 -0.296 0.000 1.148 511 K HN 0.488 nan 8.250 nan 0.000 0.470 512 A N 4.747 127.028 122.820 -0.899 0.000 2.366 512 A HA 0.346 4.668 4.320 0.003 0.000 0.272 512 A C -1.332 175.910 177.584 -0.570 0.000 1.135 512 A CA -1.054 50.344 52.037 -1.064 0.000 0.804 512 A CB 0.231 18.991 19.000 -0.401 0.000 1.064 512 A HN 0.376 nan 8.150 nan 0.000 0.499 513 P HA -0.041 nan 4.420 nan 0.000 0.223 513 P C -0.082 177.065 177.300 -0.254 0.000 1.151 513 P CA 0.292 63.257 63.100 -0.225 0.000 0.787 513 P CB 0.035 31.694 31.700 -0.068 0.000 0.788 514 R N -1.249 119.009 120.500 -0.403 0.000 3.267 514 R HA -0.102 4.240 4.340 0.003 0.000 0.254 514 R C 0.656 176.762 176.300 -0.324 0.000 0.993 514 R CA 0.261 55.887 56.100 -0.790 0.000 0.670 514 R CB -2.460 27.381 30.300 -0.766 0.000 1.125 514 R HN 0.355 nan 8.270 nan 0.000 0.434 515 G N -0.611 108.161 108.800 -0.048 0.000 2.887 515 G HA2 0.426 4.388 3.960 0.003 0.000 0.277 515 G HA3 0.426 4.388 3.960 0.003 0.000 0.277 515 G C 0.197 175.145 174.900 0.080 0.000 1.346 515 G CA -0.599 44.511 45.100 0.017 0.000 1.058 515 G HN 0.204 nan 8.290 nan 0.000 0.535 516 R N -1.636 118.833 120.500 -0.051 0.000 2.200 516 R HA 0.211 4.553 4.340 0.003 0.000 0.208 516 R C -0.100 175.833 176.300 -0.612 0.000 1.033 516 R CA 0.683 56.600 56.100 -0.304 0.000 1.000 516 R CB -0.073 29.935 30.300 -0.487 0.000 0.906 516 R HN 0.349 nan 8.270 nan 0.000 0.462 517 F N 0.960 120.888 119.950 -0.036 0.000 2.593 517 F HA 0.285 4.814 4.527 0.003 0.000 0.336 517 F C -1.084 174.654 175.800 -0.102 0.000 1.491 517 F CA -1.168 56.533 58.000 -0.498 0.000 1.114 517 F CB 0.939 39.476 39.000 -0.772 0.000 1.468 517 F HN -0.209 nan 8.300 nan 0.000 0.579 518 D N 1.745 122.354 120.400 0.348 0.000 2.280 518 D HA 0.207 4.849 4.640 0.003 0.000 0.243 518 D C 0.144 176.789 176.300 0.575 0.000 1.129 518 D CA -0.038 54.246 54.000 0.473 0.000 0.848 518 D CB 2.429 43.557 40.800 0.547 0.000 1.107 518 D HN -0.029 nan 8.370 nan 0.000 0.471 519 V N 3.799 124.001 119.914 0.480 0.000 2.485 519 V HA -0.029 4.093 4.120 0.003 0.000 0.287 519 V C 1.055 177.242 176.094 0.155 0.000 1.022 519 V CA -0.247 62.207 62.300 0.256 0.000 1.067 519 V CB 0.019 31.928 31.823 0.144 0.000 0.967 519 V HN 0.361 nan 8.190 nan 0.000 0.479 520 L N 8.656 129.864 121.223 -0.025 0.000 2.483 520 L HA 0.217 4.559 4.340 0.003 0.000 0.276 520 L C -1.599 175.101 176.870 -0.283 0.000 1.213 520 L CA -1.098 53.576 54.840 -0.277 0.000 0.843 520 L CB 0.361 42.355 42.059 -0.109 0.000 1.107 520 L HN 0.489 nan 8.230 nan 0.000 0.487 521 P HA 0.161 nan 4.420 nan 0.000 0.276 521 P C -0.888 176.346 177.300 -0.110 0.000 1.244 521 P CA -0.473 62.431 63.100 -0.328 0.000 0.801 521 P CB 0.771 32.118 31.700 -0.589 0.000 1.006 522 L N 1.522 122.750 121.223 0.007 0.000 2.380 522 L HA 0.236 4.578 4.340 0.003 0.000 0.273 522 L C 0.502 177.426 176.870 0.089 0.000 1.138 522 L CA -0.605 54.297 54.840 0.103 0.000 0.832 522 L CB 0.207 42.373 42.059 0.179 0.000 1.124 522 L HN 0.248 nan 8.230 nan 0.000 0.454 523 L N 5.391 126.705 121.223 0.152 0.000 2.318 523 L HA 0.515 4.857 4.340 0.003 0.000 0.277 523 L C -0.792 176.057 176.870 -0.036 0.000 1.008 523 L CA -0.021 54.823 54.840 0.006 0.000 0.846 523 L CB 1.028 43.118 42.059 0.052 0.000 1.220 523 L HN 0.372 nan 8.230 nan 0.000 0.423 524 L N 4.436 125.610 121.223 -0.083 0.000 2.341 524 L HA 0.576 4.918 4.340 0.003 0.000 0.278 524 L C -0.396 176.356 176.870 -0.196 0.000 1.005 524 L CA -0.555 54.245 54.840 -0.066 0.000 0.818 524 L CB 1.943 44.013 42.059 0.019 0.000 1.259 524 L HN 0.567 nan 8.230 nan 0.000 0.418 525 Q N 2.886 122.576 119.800 -0.183 0.000 2.348 525 Q HA 0.712 5.054 4.340 0.003 0.000 0.265 525 Q C -1.293 174.523 176.000 -0.307 0.000 0.998 525 Q CA -0.573 55.092 55.803 -0.230 0.000 0.831 525 Q CB 2.025 30.727 28.738 -0.060 0.000 1.251 525 Q HN 0.778 nan 8.270 nan 0.000 0.456 526 A N 4.222 126.786 122.820 -0.426 0.000 2.317 526 A HA 0.365 4.687 4.320 0.003 0.000 0.327 526 A C 0.210 177.283 177.584 -0.852 0.000 1.178 526 A CA -0.340 51.148 52.037 -0.915 0.000 0.817 526 A CB 0.639 19.350 19.000 -0.481 0.000 1.189 526 A HN 1.130 nan 8.150 nan 0.000 0.489 527 N N 0.922 118.812 118.700 -1.349 0.000 2.725 527 N HA -0.253 4.489 4.740 0.003 0.000 0.249 527 N C 1.011 176.413 175.510 -0.181 0.000 1.103 527 N CA 1.305 54.089 53.050 -0.443 0.000 0.707 527 N CB -0.707 37.689 38.487 -0.152 0.000 1.043 527 N HN 2.206 nan 8.380 nan 0.000 0.553 528 G N -1.196 107.477 108.800 -0.210 0.000 2.184 528 G HA2 -0.337 3.625 3.960 0.003 0.000 0.264 528 G HA3 -0.337 3.625 3.960 0.003 0.000 0.264 528 G C 0.220 175.083 174.900 -0.062 0.000 0.975 528 G CA 0.569 45.594 45.100 -0.125 0.000 0.642 528 G HN 0.595 nan 8.290 nan 0.000 0.536 529 N N 1.343 119.977 118.700 -0.111 0.000 2.326 529 N HA 0.243 4.985 4.740 0.003 0.000 0.239 529 N C 0.011 175.463 175.510 -0.097 0.000 1.301 529 N CA -0.070 52.936 53.050 -0.072 0.000 0.909 529 N CB 0.271 38.703 38.487 -0.091 0.000 1.156 529 N HN 0.207 nan 8.380 nan 0.000 0.462 530 D N 1.252 121.598 120.400 -0.089 0.000 2.443 530 D HA 0.106 4.748 4.640 0.003 0.000 0.239 530 D C -1.789 174.249 176.300 -0.436 0.000 1.136 530 D CA -0.423 53.391 54.000 -0.310 0.000 0.879 530 D CB 0.123 40.911 40.800 -0.021 0.000 1.195 530 D HN 0.293 nan 8.370 nan 0.000 0.443 531 P HA 0.189 nan 4.420 nan 0.000 0.274 531 P C -0.692 176.344 177.300 -0.441 0.000 1.246 531 P CA -0.315 62.359 63.100 -0.710 0.000 0.795 531 P CB 1.192 32.050 31.700 -1.403 0.000 1.006 532 E N 0.293 120.289 120.200 -0.340 0.000 2.288 532 E HA 0.462 4.814 4.350 0.003 0.000 0.268 532 E C -0.673 175.612 176.600 -0.526 0.000 0.885 532 E CA -0.947 55.219 56.400 -0.391 0.000 0.767 532 E CB 1.784 31.268 29.700 -0.360 0.000 1.220 532 E HN 0.342 nan 8.360 nan 0.000 0.427 533 L N 2.899 123.716 121.223 -0.677 0.000 2.326 533 L HA 0.462 4.804 4.340 0.003 0.000 0.278 533 L C -1.018 175.237 176.870 -1.025 0.000 1.092 533 L CA -0.208 54.273 54.840 -0.600 0.000 0.810 533 L CB 0.266 42.097 42.059 -0.379 0.000 1.153 533 L HN 0.448 nan 8.230 nan 0.000 0.439 534 F N 1.058 120.775 119.950 -0.389 0.000 2.581 534 F HA 0.326 4.855 4.527 0.003 0.000 0.311 534 F C -0.051 175.525 175.800 -0.374 0.000 1.113 534 F CA -0.661 56.962 58.000 -0.628 0.000 0.935 534 F CB 1.739 39.919 39.000 -1.367 0.000 1.232 534 F HN 0.349 nan 8.300 nan 0.000 0.445 535 Q N 3.559 123.316 119.800 -0.071 0.000 2.274 535 Q HA 0.500 4.842 4.340 0.003 0.000 0.256 535 Q C -0.574 175.600 176.000 0.290 0.000 0.927 535 Q CA -0.530 55.340 55.803 0.112 0.000 0.939 535 Q CB 0.970 29.803 28.738 0.157 0.000 1.201 535 Q HN 0.676 nan 8.270 nan 0.000 0.426 536 I N 6.742 127.493 120.570 0.301 0.000 2.618 536 I HA 0.054 4.226 4.170 0.003 0.000 0.284 536 I C -1.918 174.334 176.117 0.227 0.000 1.146 536 I CA -1.760 59.728 61.300 0.314 0.000 1.425 536 I CB 0.401 38.498 38.000 0.162 0.000 1.383 536 I HN 0.487 nan 8.210 nan 0.000 0.562 537 P HA 0.045 nan 4.420 nan 0.000 0.263 537 P C -2.022 175.344 177.300 0.109 0.000 1.195 537 P CA -0.929 62.258 63.100 0.145 0.000 0.762 537 P CB 0.091 31.853 31.700 0.103 0.000 0.799 538 P HA -0.217 nan 4.420 nan 0.000 0.216 538 P C 1.307 178.653 177.300 0.075 0.000 1.150 538 P CA 1.420 64.578 63.100 0.098 0.000 0.843 538 P CB -0.210 31.550 31.700 0.099 0.000 0.787 539 E N -0.606 119.633 120.200 0.064 0.000 2.409 539 E HA -0.122 4.230 4.350 0.003 0.000 0.198 539 E C 1.240 177.864 176.600 0.041 0.000 1.024 539 E CA 0.893 57.322 56.400 0.048 0.000 0.861 539 E CB -0.755 28.969 29.700 0.040 0.000 0.788 539 E HN 0.215 nan 8.360 nan 0.000 0.521 540 L N 0.869 122.119 121.223 0.045 0.000 2.529 540 L HA 0.114 4.456 4.340 0.003 0.000 0.223 540 L C 0.517 177.413 176.870 0.044 0.000 1.113 540 L CA 0.298 55.161 54.840 0.037 0.000 0.861 540 L CB 0.631 42.706 42.059 0.026 0.000 1.012 540 L HN -0.107 nan 8.230 nan 0.000 0.461 541 V N 1.608 121.553 119.914 0.052 0.000 2.304 541 V HA 0.212 4.334 4.120 0.003 0.000 0.262 541 V C -0.029 176.105 176.094 0.066 0.000 1.061 541 V CA -0.762 61.571 62.300 0.054 0.000 0.872 541 V CB 1.128 32.982 31.823 0.052 0.000 1.077 541 V HN -0.018 nan 8.190 nan 0.000 0.480 542 L N 5.720 126.985 121.223 0.070 0.000 2.331 542 L HA 0.485 4.827 4.340 0.003 0.000 0.278 542 L C 0.136 177.046 176.870 0.067 0.000 1.106 542 L CA 0.715 55.586 54.840 0.052 0.000 0.824 542 L CB 0.567 42.647 42.059 0.036 0.000 1.142 542 L HN 0.664 nan 8.230 nan 0.000 0.443 543 E N 3.176 123.394 120.200 0.029 0.000 2.369 543 E HA 0.615 4.967 4.350 0.003 0.000 0.270 543 E C -1.536 175.014 176.600 -0.083 0.000 0.909 543 E CA -0.991 55.425 56.400 0.027 0.000 0.775 543 E CB 2.537 32.290 29.700 0.089 0.000 1.270 543 E HN 0.348 nan 8.360 nan 0.000 0.445 544 V N 2.851 122.686 119.914 -0.132 0.000 2.443 544 V HA 0.319 4.441 4.120 0.003 0.000 0.293 544 V C -2.425 173.637 176.094 -0.052 0.000 1.021 544 V CA -2.023 60.148 62.300 -0.214 0.000 0.848 544 V CB 1.382 32.835 31.823 -0.617 0.000 0.998 544 V HN 0.531 nan 8.190 nan 0.000 0.424 545 P HA 0.281 nan 4.420 nan 0.000 0.276 545 P C -0.727 176.624 177.300 0.086 0.000 1.230 545 P CA -0.178 62.937 63.100 0.025 0.000 0.776 545 P CB 0.613 32.326 31.700 0.022 0.000 0.888 546 I N 4.401 125.070 120.570 0.165 0.000 2.315 546 I HA 0.334 4.506 4.170 0.003 0.000 0.291 546 I C 1.120 177.430 176.117 0.323 0.000 1.006 546 I CA -0.314 61.144 61.300 0.264 0.000 1.265 546 I CB 0.226 38.468 38.000 0.403 0.000 1.387 546 I HN 0.457 nan 8.210 nan 0.000 0.475 547 R N 5.357 126.003 120.500 0.243 0.000 2.888 547 R HA 0.536 4.878 4.340 0.003 0.000 0.264 547 R C -1.218 175.137 176.300 0.091 0.000 1.045 547 R CA -0.688 55.565 56.100 0.255 0.000 0.962 547 R CB 2.153 32.584 30.300 0.218 0.000 1.210 547 R HN 0.597 nan 8.270 nan 0.000 0.479 548 H N 1.218 120.201 119.070 -0.145 0.000 2.524 548 H HA 0.319 4.877 4.556 0.003 0.000 0.353 548 H C -1.818 173.210 175.328 -0.500 0.000 1.136 548 H CA -2.066 53.721 56.048 -0.436 0.000 1.193 548 H CB 2.590 31.989 29.762 -0.605 0.000 1.558 548 H HN 0.320 nan 8.280 nan 0.000 0.515 549 P HA -0.070 nan 4.420 nan 0.000 0.220 549 P C 0.519 177.514 177.300 -0.508 0.000 1.148 549 P CA 1.202 63.612 63.100 -1.150 0.000 0.803 549 P CB 0.757 31.611 31.700 -1.410 0.000 0.782 550 K N -1.862 118.334 120.400 -0.338 0.000 2.350 550 K HA 0.145 4.467 4.320 0.003 0.000 0.196 550 K C 0.253 176.773 176.600 -0.133 0.000 1.084 550 K CA 0.208 56.342 56.287 -0.255 0.000 0.967 550 K CB 0.201 32.460 32.500 -0.403 0.000 0.950 550 K HN 0.054 nan 8.250 nan 0.000 0.512 551 F N 2.376 122.268 119.950 -0.096 0.000 2.350 551 F HA 0.126 4.654 4.527 0.003 0.000 0.365 551 F C 1.092 176.614 175.800 -0.464 0.000 1.122 551 F CA -1.682 56.005 58.000 -0.522 0.000 1.139 551 F CB 0.802 39.075 39.000 -1.212 0.000 1.220 551 F HN -0.014 nan 8.300 nan 0.000 0.499 552 D N 3.516 123.884 120.400 -0.054 0.000 2.312 552 D HA -0.154 4.488 4.640 0.003 0.000 0.211 552 D C 1.911 178.261 176.300 0.085 0.000 0.964 552 D CA 0.917 54.936 54.000 0.031 0.000 0.877 552 D CB 0.030 40.885 40.800 0.091 0.000 0.924 552 D HN 0.632 nan 8.370 nan 0.000 0.515 553 W N -0.783 120.624 121.300 0.179 0.000 2.800 553 W HA 0.010 4.672 4.660 0.003 0.000 0.249 553 W C 1.114 177.713 176.519 0.133 0.000 1.294 553 W CA -0.494 56.917 57.345 0.111 0.000 1.402 553 W CB -1.187 28.292 29.460 0.033 0.000 1.126 553 W HN -0.087 nan 8.180 nan 0.000 0.652 554 F N 3.909 123.715 119.950 -0.240 0.000 2.161 554 F HA -0.224 4.305 4.527 0.003 0.000 0.300 554 F C 2.660 178.520 175.800 0.100 0.000 1.089 554 F CA 2.933 60.863 58.000 -0.117 0.000 1.282 554 F CB -0.187 38.648 39.000 -0.276 0.000 1.010 554 F HN -0.120 nan 8.300 nan 0.000 0.485 555 K N -0.702 119.865 120.400 0.279 0.000 2.209 555 K HA -0.161 4.161 4.320 0.003 0.000 0.204 555 K C 1.124 177.809 176.600 0.141 0.000 1.048 555 K CA 1.853 58.268 56.287 0.214 0.000 0.940 555 K CB -0.538 32.065 32.500 0.172 0.000 0.729 555 K HN 0.213 nan 8.250 nan 0.000 0.451 556 D N 1.204 121.692 120.400 0.147 0.000 2.349 556 D HA 0.013 4.655 4.640 0.003 0.000 0.224 556 D C 1.687 178.029 176.300 0.070 0.000 1.029 556 D CA 0.418 54.484 54.000 0.111 0.000 0.879 556 D CB 0.136 41.011 40.800 0.126 0.000 0.906 556 D HN 0.264 nan 8.370 nan 0.000 0.528 557 L N 0.161 121.399 121.223 0.026 0.000 2.353 557 L HA -0.026 4.316 4.340 0.003 0.000 0.220 557 L C 1.633 178.512 176.870 0.015 0.000 1.133 557 L CA 0.729 55.542 54.840 -0.044 0.000 0.798 557 L CB -0.472 41.447 42.059 -0.234 0.000 0.922 557 L HN 0.103 nan 8.230 nan 0.000 0.445 558 G N 0.465 109.299 108.800 0.057 0.000 2.160 558 G HA2 -0.281 3.681 3.960 0.003 0.000 0.251 558 G HA3 -0.281 3.681 3.960 0.003 0.000 0.251 558 G C 0.141 175.126 174.900 0.142 0.000 1.008 558 G CA -0.110 45.056 45.100 0.111 0.000 0.724 558 G HN 0.249 nan 8.290 nan 0.000 0.514 559 L N -0.205 121.051 121.223 0.056 0.000 2.371 559 L HA 0.660 5.002 4.340 0.003 0.000 0.272 559 L C 0.743 177.540 176.870 -0.121 0.000 1.124 559 L CA -0.154 54.661 54.840 -0.043 0.000 0.816 559 L CB 1.190 43.186 42.059 -0.106 0.000 1.129 559 L HN 0.500 nan 8.230 nan 0.000 0.448 560 K N 1.565 121.709 120.400 -0.425 0.000 2.533 560 K HA 0.554 4.876 4.320 0.003 0.000 0.272 560 K C -1.837 174.784 176.600 0.035 0.000 0.985 560 K CA -1.057 55.110 56.287 -0.200 0.000 0.876 560 K CB 2.399 34.729 32.500 -0.284 0.000 1.452 560 K HN 0.555 nan 8.250 nan 0.000 0.439 561 W N 1.847 123.135 121.300 -0.019 0.000 3.075 561 W HA 0.359 5.021 4.660 0.004 0.000 0.334 561 W C -1.257 175.341 176.519 0.131 0.000 1.243 561 W CA -0.900 56.494 57.345 0.081 0.000 1.170 561 W CB 1.765 31.164 29.460 -0.101 0.000 1.452 561 W HN 0.717 nan 8.180 nan 0.000 0.572 562 Y N 0.203 120.431 120.300 -0.119 0.000 2.307 562 Y HA 0.563 5.115 4.550 0.003 0.000 0.324 562 Y C 0.984 177.101 175.900 0.361 0.000 1.238 562 Y CA 0.035 58.141 58.100 0.010 0.000 1.280 562 Y CB 0.341 38.672 38.460 -0.216 0.000 1.248 562 Y HN 0.433 nan 8.280 nan 0.000 0.508 563 G N 1.387 110.433 108.800 0.410 0.000 2.494 563 G HA2 -0.016 3.946 3.960 0.003 0.000 0.216 563 G HA3 -0.016 3.946 3.960 0.003 0.000 0.216 563 G C -0.267 174.991 174.900 0.596 0.000 1.140 563 G CA 0.064 45.463 45.100 0.499 0.000 0.801 563 G HN 0.537 nan 8.290 nan 0.000 0.536 564 L N 2.586 124.114 121.223 0.508 0.000 2.277 564 L HA 0.489 4.831 4.340 0.003 0.000 0.284 564 L C -2.349 174.678 176.870 0.263 0.000 1.028 564 L CA -2.710 52.322 54.840 0.320 0.000 0.835 564 L CB 1.645 43.833 42.059 0.216 0.000 1.215 564 L HN -0.175 nan 8.230 nan 0.000 0.425 565 P HA 0.381 nan 4.420 nan 0.000 0.292 565 P C -1.455 175.756 177.300 -0.148 0.000 1.326 565 P CA -0.356 62.601 63.100 -0.240 0.000 0.787 565 P CB 1.477 32.648 31.700 -0.882 0.000 0.903 566 A N 4.253 126.996 122.820 -0.128 0.000 2.522 566 A HA 0.418 4.740 4.320 0.003 0.000 0.285 566 A C -0.520 176.850 177.584 -0.356 0.000 1.198 566 A CA -0.639 51.262 52.037 -0.227 0.000 0.742 566 A CB 0.904 19.795 19.000 -0.182 0.000 1.176 566 A HN 0.296 nan 8.150 nan 0.000 0.444 567 V N 2.961 122.499 119.914 -0.626 0.000 2.508 567 V HA 0.307 4.429 4.120 0.003 0.000 0.281 567 V C 1.199 176.858 176.094 -0.725 0.000 1.041 567 V CA 1.073 62.940 62.300 -0.721 0.000 1.016 567 V CB 1.214 32.411 31.823 -1.043 0.000 0.984 567 V HN 1.115 nan 8.190 nan 0.000 0.478 568 S N 1.875 117.334 115.700 -0.402 0.000 2.666 568 S HA 0.060 4.532 4.470 0.003 0.000 0.239 568 S C 0.809 175.310 174.600 -0.166 0.000 1.031 568 S CA -0.062 57.981 58.200 -0.261 0.000 1.015 568 S CB -0.093 62.997 63.200 -0.183 0.000 0.981 568 S HN 0.802 nan 8.310 nan 0.000 0.547 569 N N 1.042 119.626 118.700 -0.193 0.000 2.203 569 N HA 0.304 5.046 4.740 0.003 0.000 0.207 569 N C 0.005 175.405 175.510 -0.183 0.000 1.130 569 N CA -0.284 52.652 53.050 -0.191 0.000 0.861 569 N CB -0.222 38.119 38.487 -0.242 0.000 1.005 569 N HN 0.377 nan 8.380 nan 0.000 0.507 570 M N 0.402 119.965 119.600 -0.061 0.000 2.471 570 M HA 0.378 4.860 4.480 0.003 0.000 0.309 570 M C -0.616 175.782 176.300 0.164 0.000 1.186 570 M CA -0.953 54.391 55.300 0.073 0.000 1.008 570 M CB 2.153 34.894 32.600 0.236 0.000 1.551 570 M HN 0.018 nan 8.290 nan 0.000 0.477 571 L N 2.309 123.647 121.223 0.192 0.000 2.313 571 L HA 0.523 4.865 4.340 0.003 0.000 0.283 571 L C -1.415 175.610 176.870 0.258 0.000 1.013 571 L CA -0.934 54.019 54.840 0.188 0.000 0.816 571 L CB 1.268 43.380 42.059 0.087 0.000 1.236 571 L HN 0.562 nan 8.230 nan 0.000 0.419 572 L N 5.100 126.483 121.223 0.266 0.000 2.257 572 L HA 0.419 4.761 4.340 0.003 0.000 0.290 572 L C -0.363 176.566 176.870 0.099 0.000 1.044 572 L CA 0.260 55.166 54.840 0.109 0.000 0.810 572 L CB 1.207 43.333 42.059 0.111 0.000 1.193 572 L HN 0.701 nan 8.230 nan 0.000 0.425 573 E N 5.949 126.128 120.200 -0.035 0.000 2.134 573 E HA 0.475 4.827 4.350 0.003 0.000 0.278 573 E C -1.408 175.137 176.600 -0.091 0.000 0.959 573 E CA -0.478 55.905 56.400 -0.028 0.000 0.783 573 E CB 0.867 30.545 29.700 -0.037 0.000 1.095 573 E HN 0.719 nan 8.360 nan 0.000 0.399 574 I N 3.661 124.181 120.570 -0.083 0.000 2.468 574 I HA 0.307 4.479 4.170 0.003 0.000 0.285 574 I C 0.693 176.574 176.117 -0.392 0.000 1.039 574 I CA -0.638 60.476 61.300 -0.309 0.000 1.074 574 I CB 1.983 39.775 38.000 -0.346 0.000 1.228 574 I HN 0.869 nan 8.210 nan 0.000 0.436 575 G N 4.205 112.753 108.800 -0.420 0.000 2.305 575 G HA2 -0.120 3.842 3.960 0.003 0.000 0.287 575 G HA3 -0.120 3.842 3.960 0.003 0.000 0.287 575 G C 1.024 175.955 174.900 0.052 0.000 1.036 575 G CA 0.719 45.749 45.100 -0.115 0.000 0.887 575 G HN 1.564 nan 8.290 nan 0.000 0.505 576 G N -2.073 106.722 108.800 -0.008 0.000 2.225 576 G HA2 -0.238 3.724 3.960 0.003 0.000 0.254 576 G HA3 -0.238 3.724 3.960 0.003 0.000 0.254 576 G C 0.513 175.383 174.900 -0.052 0.000 0.988 576 G CA 0.562 45.668 45.100 0.011 0.000 0.625 576 G HN 1.331 nan 8.290 nan 0.000 0.527 577 L N 0.683 121.823 121.223 -0.138 0.000 2.375 577 L HA 0.586 4.928 4.340 0.003 0.000 0.271 577 L C 0.317 176.998 176.870 -0.316 0.000 1.107 577 L CA -0.461 54.194 54.840 -0.308 0.000 0.806 577 L CB 1.021 42.782 42.059 -0.497 0.000 1.146 577 L HN 0.160 nan 8.230 nan 0.000 0.447 578 E N 2.578 122.523 120.200 -0.425 0.000 2.155 578 E HA 0.338 4.690 4.350 0.003 0.000 0.264 578 E C -1.490 174.877 176.600 -0.388 0.000 0.886 578 E CA -0.350 55.890 56.400 -0.266 0.000 0.752 578 E CB 1.490 31.106 29.700 -0.141 0.000 1.133 578 E HN 0.284 nan 8.360 nan 0.000 0.414 579 F N 1.992 121.926 119.950 -0.027 0.000 2.293 579 F HA 0.091 4.620 4.527 0.003 0.000 0.370 579 F C 1.535 177.375 175.800 0.067 0.000 1.090 579 F CA -0.473 57.534 58.000 0.011 0.000 1.133 579 F CB 1.068 40.062 39.000 -0.010 0.000 1.360 579 F HN 0.410 nan 8.300 nan 0.000 0.489 580 S N 1.202 117.010 115.700 0.180 0.000 2.522 580 S HA 0.259 4.731 4.470 0.003 0.000 0.227 580 S C 0.791 175.499 174.600 0.179 0.000 0.986 580 S CA 0.234 58.519 58.200 0.142 0.000 0.929 580 S CB 0.083 63.336 63.200 0.088 0.000 0.769 580 S HN 0.473 nan 8.310 nan 0.000 0.529 581 A N 1.004 123.988 122.820 0.273 0.000 2.363 581 A HA 0.594 4.916 4.320 0.003 0.000 0.296 581 A C -0.079 177.749 177.584 0.407 0.000 1.237 581 A CA -0.649 51.577 52.037 0.314 0.000 0.773 581 A CB 0.254 19.450 19.000 0.327 0.000 1.153 581 A HN 1.000 nan 8.150 nan 0.000 0.473 582 C N 0.709 120.195 119.300 0.310 0.000 3.327 582 C HA 0.463 4.925 4.460 0.003 0.000 0.192 582 C C -2.778 172.357 174.990 0.242 0.000 1.603 582 C CA -1.856 57.327 59.018 0.275 0.000 1.222 582 C CB -0.352 27.582 27.740 0.324 0.000 1.981 582 C HN 0.554 nan 8.230 nan 0.000 0.563 583 P HA 0.268 nan 4.420 nan 0.000 0.265 583 P C -0.577 176.745 177.300 0.036 0.000 1.193 583 P CA 1.073 64.134 63.100 -0.064 0.000 0.765 583 P CB 0.307 31.939 31.700 -0.113 0.000 0.823 584 F N -0.168 119.715 119.950 -0.111 0.000 2.599 584 F HA 0.784 5.313 4.527 0.003 0.000 0.311 584 F C -0.663 175.055 175.800 -0.137 0.000 1.076 584 F CA -1.225 56.719 58.000 -0.093 0.000 0.937 584 F CB 1.617 40.441 39.000 -0.293 0.000 1.282 584 F HN 0.389 nan 8.300 nan 0.000 0.460 585 S N 0.250 116.040 115.700 0.150 0.000 2.556 585 S HA 0.939 5.411 4.470 0.003 0.000 0.271 585 S C -0.748 173.808 174.600 -0.072 0.000 1.135 585 S CA -0.166 58.053 58.200 0.033 0.000 0.858 585 S CB 1.485 64.798 63.200 0.188 0.000 1.114 585 S HN 1.470 nan 8.310 nan 0.000 0.468 586 G N 0.130 108.838 108.800 -0.153 0.000 3.382 586 G HA2 0.749 4.711 3.960 0.003 0.000 0.183 586 G HA3 0.749 4.711 3.960 0.003 0.000 0.183 586 G C -1.426 173.467 174.900 -0.012 0.000 1.246 586 G CA -0.343 44.597 45.100 -0.266 0.000 0.828 586 G HN 1.103 nan 8.290 nan 0.000 0.728 587 W N -1.604 119.692 121.300 -0.007 0.000 3.062 587 W HA 0.802 5.464 4.660 0.003 0.000 0.336 587 W C -1.531 174.971 176.519 -0.029 0.000 1.224 587 W CA -2.144 55.210 57.345 0.016 0.000 1.159 587 W CB 0.466 29.985 29.460 0.098 0.000 1.454 587 W HN 0.428 nan 8.180 nan 0.000 0.569 588 Y N 2.389 122.867 120.300 0.298 0.000 2.336 588 Y HA 0.262 4.814 4.550 0.003 0.000 0.331 588 Y C 0.991 176.948 175.900 0.094 0.000 1.211 588 Y CA -0.552 57.597 58.100 0.082 0.000 1.346 588 Y CB 1.204 39.603 38.460 -0.102 0.000 1.271 588 Y HN 0.369 nan 8.280 nan 0.000 0.538 589 M N 2.368 122.097 119.600 0.215 0.000 2.233 589 M HA 0.276 4.758 4.480 0.003 0.000 0.355 589 M C 1.179 177.480 176.300 0.001 0.000 1.191 589 M CA 0.119 55.487 55.300 0.114 0.000 1.101 589 M CB 1.102 33.746 32.600 0.073 0.000 1.592 589 M HN 0.919 nan 8.290 nan 0.000 0.461 590 G N 1.289 110.052 108.800 -0.062 0.000 2.469 590 G HA2 -0.270 3.692 3.960 0.003 0.000 0.219 590 G HA3 -0.270 3.692 3.960 0.003 0.000 0.219 590 G C 1.189 175.945 174.900 -0.241 0.000 1.150 590 G CA 1.571 46.551 45.100 -0.201 0.000 0.763 590 G HN 0.883 nan 8.290 nan 0.000 0.561 591 T N -0.741 113.710 114.554 -0.172 0.000 2.897 591 T HA -0.065 4.287 4.350 0.003 0.000 0.271 591 T C 1.914 176.462 174.700 -0.253 0.000 1.084 591 T CA 1.653 63.611 62.100 -0.238 0.000 1.123 591 T CB -0.291 68.404 68.868 -0.288 0.000 0.865 591 T HN 0.527 nan 8.240 nan 0.000 0.496 592 E N 0.898 120.972 120.200 -0.210 0.000 2.077 592 E HA -0.049 4.303 4.350 0.003 0.000 0.193 592 E C 2.093 178.440 176.600 -0.421 0.000 0.989 592 E CA 1.428 57.715 56.400 -0.188 0.000 0.800 592 E CB -0.314 29.420 29.700 0.057 0.000 0.746 592 E HN 0.612 nan 8.360 nan 0.000 0.452 593 I N 0.211 120.356 120.570 -0.708 0.000 2.296 593 I HA -0.069 4.103 4.170 0.003 0.000 0.242 593 I C 2.569 178.121 176.117 -0.942 0.000 1.087 593 I CA 1.049 61.641 61.300 -1.180 0.000 1.393 593 I CB -0.445 36.691 38.000 -1.439 0.000 1.093 593 I HN 0.100 nan 8.210 nan 0.000 0.421 594 G N 0.268 108.733 108.800 -0.558 0.000 2.448 594 G HA2 -0.053 3.909 3.960 0.003 0.000 0.218 594 G HA3 -0.053 3.909 3.960 0.003 0.000 0.218 594 G C 1.538 176.365 174.900 -0.121 0.000 1.135 594 G CA 0.738 45.694 45.100 -0.241 0.000 0.784 594 G HN 0.224 nan 8.290 nan 0.000 0.543 595 V N -0.248 119.552 119.914 -0.192 0.000 2.599 595 V HA 0.151 4.272 4.120 0.003 0.000 0.237 595 V C 2.485 178.508 176.094 -0.118 0.000 1.081 595 V CA 1.119 63.341 62.300 -0.131 0.000 1.107 595 V CB -0.264 31.457 31.823 -0.170 0.000 0.808 595 V HN 0.272 nan 8.190 nan 0.000 0.486 596 R N 0.547 120.945 120.500 -0.170 0.000 2.070 596 R HA -0.151 4.191 4.340 0.003 0.000 0.227 596 R C 2.032 178.279 176.300 -0.089 0.000 1.147 596 R CA 2.216 58.239 56.100 -0.129 0.000 0.924 596 R CB -0.443 29.769 30.300 -0.145 0.000 0.827 596 R HN 0.463 nan 8.270 nan 0.000 0.431 597 D N -0.474 119.796 120.400 -0.218 0.000 2.144 597 D HA -0.158 4.484 4.640 0.003 0.000 0.200 597 D C 1.839 178.172 176.300 0.055 0.000 0.978 597 D CA 1.373 55.267 54.000 -0.177 0.000 0.833 597 D CB -0.250 40.124 40.800 -0.709 0.000 0.961 597 D HN 0.455 nan 8.370 nan 0.000 0.470 598 Y N -0.470 119.743 120.300 -0.145 0.000 2.397 598 Y HA -0.009 4.543 4.550 0.003 0.000 0.292 598 Y C 2.246 178.195 175.900 0.081 0.000 1.115 598 Y CA 0.139 58.241 58.100 0.004 0.000 1.208 598 Y CB 0.381 38.812 38.460 -0.049 0.000 1.046 598 Y HN 0.014 nan 8.280 nan 0.000 0.552 599 C N -0.865 118.541 119.300 0.177 0.000 3.065 599 C HA 0.149 4.611 4.460 0.003 0.000 0.285 599 C C 0.230 175.266 174.990 0.077 0.000 1.257 599 C CA -0.663 58.427 59.018 0.121 0.000 1.691 599 C CB -0.617 27.170 27.740 0.078 0.000 2.089 599 C HN 0.236 nan 8.230 nan 0.000 0.630 600 D N 1.624 122.061 120.400 0.062 0.000 2.488 600 D HA -0.029 4.612 4.640 0.003 0.000 0.238 600 D C 0.898 177.237 176.300 0.066 0.000 1.138 600 D CA 0.557 54.583 54.000 0.042 0.000 0.873 600 D CB 0.330 41.149 40.800 0.032 0.000 1.183 600 D HN 0.272 nan 8.370 nan 0.000 0.458 601 N N 0.603 119.330 118.700 0.046 0.000 2.223 601 N HA -0.186 4.556 4.740 0.003 0.000 0.185 601 N C 1.178 176.717 175.510 0.049 0.000 1.016 601 N CA 1.385 54.465 53.050 0.050 0.000 0.863 601 N CB 0.176 38.685 38.487 0.036 0.000 0.983 601 N HN 0.270 nan 8.380 nan 0.000 0.429 602 S N -1.237 114.490 115.700 0.045 0.000 2.631 602 S HA 0.242 4.714 4.470 0.003 0.000 0.217 602 S C 0.910 175.541 174.600 0.051 0.000 0.958 602 S CA -0.365 57.861 58.200 0.043 0.000 0.920 602 S CB 0.166 63.391 63.200 0.041 0.000 0.776 602 S HN 0.107 nan 8.310 nan 0.000 0.517 603 R N 0.120 120.666 120.500 0.077 0.000 2.769 603 R HA 0.401 4.743 4.340 0.003 0.000 0.117 603 R C 0.812 177.160 176.300 0.080 0.000 1.152 603 R CA -0.531 55.635 56.100 0.111 0.000 0.887 603 R CB -1.033 29.395 30.300 0.213 0.000 1.099 603 R HN 0.275 nan 8.270 nan 0.000 0.398 604 Y N 1.529 121.957 120.300 0.213 0.000 2.352 604 Y HA -0.035 4.517 4.550 0.003 0.000 0.292 604 Y C 0.714 176.689 175.900 0.126 0.000 1.136 604 Y CA 1.364 59.583 58.100 0.199 0.000 1.227 604 Y CB -0.184 38.465 38.460 0.315 0.000 0.991 604 Y HN 0.559 nan 8.280 nan 0.000 0.545 605 N N 0.808 119.653 118.700 0.241 0.000 2.696 605 N HA -0.215 4.527 4.740 0.003 0.000 0.256 605 N C 0.506 176.103 175.510 0.145 0.000 1.031 605 N CA 0.328 53.471 53.050 0.154 0.000 0.730 605 N CB -1.018 37.531 38.487 0.102 0.000 0.894 605 N HN 0.619 nan 8.380 nan 0.000 0.544 606 I N -2.658 118.005 120.570 0.156 0.000 3.793 606 I HA 0.052 4.224 4.170 0.003 0.000 0.315 606 I C 1.762 177.953 176.117 0.123 0.000 1.275 606 I CA -0.257 61.108 61.300 0.108 0.000 1.214 606 I CB -0.039 37.982 38.000 0.035 0.000 1.018 606 I HN 0.217 nan 8.210 nan 0.000 0.439 607 L N 1.241 122.558 121.223 0.157 0.000 2.013 607 L HA -0.197 4.144 4.340 0.003 0.000 0.212 607 L C 2.720 179.761 176.870 0.284 0.000 1.073 607 L CA 1.807 56.772 54.840 0.208 0.000 0.753 607 L CB -0.535 41.628 42.059 0.173 0.000 0.890 607 L HN 0.366 nan 8.230 nan 0.000 0.432 608 E N -0.407 119.943 120.200 0.250 0.000 2.051 608 E HA -0.286 4.066 4.350 0.003 0.000 0.192 608 E C 2.059 178.680 176.600 0.034 0.000 0.991 608 E CA 1.402 57.905 56.400 0.173 0.000 0.799 608 E CB -0.062 29.699 29.700 0.102 0.000 0.748 608 E HN 0.481 nan 8.360 nan 0.000 0.449 609 E N 0.638 120.850 120.200 0.021 0.000 2.058 609 E HA -0.179 4.173 4.350 0.003 0.000 0.194 609 E C 2.193 178.752 176.600 -0.069 0.000 0.997 609 E CA 1.225 57.598 56.400 -0.045 0.000 0.801 609 E CB 0.161 29.840 29.700 -0.036 0.000 0.746 609 E HN 0.011 nan 8.360 nan 0.000 0.450 610 V N 1.306 121.233 119.914 0.022 0.000 2.255 610 V HA -0.298 3.824 4.120 0.003 0.000 0.247 610 V C 2.496 178.629 176.094 0.066 0.000 1.051 610 V CA 1.955 64.315 62.300 0.101 0.000 1.018 610 V CB -0.910 31.054 31.823 0.235 0.000 0.641 610 V HN 0.462 nan 8.190 nan 0.000 0.445 611 A N -0.618 122.270 122.820 0.113 0.000 1.940 611 A HA -0.255 4.067 4.320 0.003 0.000 0.219 611 A C 2.303 179.814 177.584 -0.122 0.000 1.176 611 A CA 2.040 54.127 52.037 0.085 0.000 0.631 611 A CB -0.463 18.691 19.000 0.256 0.000 0.814 611 A HN 0.549 nan 8.150 nan 0.000 0.446 612 K N -0.409 119.877 120.400 -0.190 0.000 2.026 612 K HA -0.131 4.191 4.320 0.003 0.000 0.208 612 K C 1.897 178.287 176.600 -0.351 0.000 1.048 612 K CA 1.424 57.555 56.287 -0.260 0.000 0.929 612 K CB -0.117 32.244 32.500 -0.232 0.000 0.713 612 K HN 0.204 nan 8.250 nan 0.000 0.439 613 K N 0.386 120.488 120.400 -0.497 0.000 2.211 613 K HA -0.037 4.285 4.320 0.003 0.000 0.203 613 K C 1.817 177.862 176.600 -0.926 0.000 1.050 613 K CA 1.117 56.843 56.287 -0.935 0.000 0.945 613 K CB -0.033 31.503 32.500 -1.606 0.000 0.732 613 K HN 0.261 nan 8.250 nan 0.000 0.451 614 M N 0.212 119.518 119.600 -0.490 0.000 2.595 614 M HA -0.068 4.414 4.480 0.003 0.000 0.248 614 M C -0.262 175.921 176.300 -0.194 0.000 1.119 614 M CA 0.334 55.482 55.300 -0.255 0.000 1.079 614 M CB -0.147 32.423 32.600 -0.051 0.000 1.472 614 M HN 0.027 nan 8.290 nan 0.000 0.501 615 D N 1.424 121.689 120.400 -0.225 0.000 2.723 615 D HA -0.158 4.484 4.640 0.003 0.000 0.236 615 D C -0.833 175.401 176.300 -0.110 0.000 1.138 615 D CA 0.440 54.338 54.000 -0.170 0.000 0.676 615 D CB -1.005 39.706 40.800 -0.148 0.000 1.069 615 D HN 0.294 nan 8.370 nan 0.000 0.430 616 L N -0.089 121.075 121.223 -0.097 0.000 2.439 616 L HA 0.291 4.633 4.340 0.003 0.000 0.261 616 L C 1.030 177.839 176.870 -0.102 0.000 1.153 616 L CA -0.593 54.227 54.840 -0.035 0.000 0.808 616 L CB 0.444 42.547 42.059 0.073 0.000 1.126 616 L HN 0.054 nan 8.230 nan 0.000 0.460 617 D N 2.019 122.395 120.400 -0.040 0.000 2.344 617 D HA 0.135 4.777 4.640 0.003 0.000 0.253 617 D C 0.286 176.487 176.300 -0.165 0.000 1.255 617 D CA 0.276 54.231 54.000 -0.074 0.000 0.894 617 D CB 0.821 41.620 40.800 -0.001 0.000 1.067 617 D HN 0.358 nan 8.370 nan 0.000 0.492 618 M N 2.889 122.257 119.600 -0.387 0.000 2.419 618 M HA 0.181 4.663 4.480 0.003 0.000 0.252 618 M C 1.532 177.627 176.300 -0.342 0.000 1.143 618 M CA -0.160 54.653 55.300 -0.812 0.000 0.985 618 M CB 0.551 32.479 32.600 -1.121 0.000 1.489 618 M HN 0.195 nan 8.290 nan 0.000 0.484 619 R N 1.737 122.157 120.500 -0.132 0.000 2.153 619 R HA 0.017 4.359 4.340 0.003 0.000 0.218 619 R C 0.195 176.528 176.300 0.055 0.000 1.072 619 R CA 0.814 56.892 56.100 -0.037 0.000 0.990 619 R CB 0.005 30.286 30.300 -0.031 0.000 0.889 619 R HN 0.326 nan 8.270 nan 0.000 0.452 620 K N -0.571 119.905 120.400 0.127 0.000 2.498 620 K HA 0.230 4.552 4.320 0.003 0.000 0.254 620 K C 0.238 177.002 176.600 0.273 0.000 0.933 620 K CA -0.486 55.900 56.287 0.165 0.000 0.806 620 K CB 1.857 34.418 32.500 0.101 0.000 1.301 620 K HN -0.159 nan 8.250 nan 0.000 0.432 621 T N -2.122 112.557 114.554 0.207 0.000 2.962 621 T HA -0.175 4.176 4.350 0.003 0.000 0.270 621 T C 1.703 176.438 174.700 0.058 0.000 1.088 621 T CA 1.536 63.705 62.100 0.115 0.000 1.127 621 T CB -0.461 68.418 68.868 0.019 0.000 0.883 621 T HN 0.634 nan 8.240 nan 0.000 0.493 622 S N 1.968 117.715 115.700 0.078 0.000 2.555 622 S HA -0.040 4.432 4.470 0.003 0.000 0.230 622 S C 2.079 176.722 174.600 0.072 0.000 0.978 622 S CA 0.649 58.882 58.200 0.054 0.000 0.934 622 S CB -0.768 62.459 63.200 0.045 0.000 0.766 622 S HN 0.753 nan 8.310 nan 0.000 0.533 623 S N 1.844 117.620 115.700 0.128 0.000 2.561 623 S HA 0.181 4.653 4.470 0.003 0.000 0.225 623 S C 0.965 175.641 174.600 0.127 0.000 0.977 623 S CA 0.183 58.468 58.200 0.142 0.000 0.926 623 S CB -1.036 62.285 63.200 0.202 0.000 0.769 623 S HN 0.619 nan 8.310 nan 0.000 0.533 624 L N 0.819 122.079 121.223 0.063 0.000 3.737 624 L HA -0.186 4.156 4.340 0.003 0.000 0.418 624 L C 1.679 178.553 176.870 0.007 0.000 1.216 624 L CA 0.712 55.535 54.840 -0.028 0.000 0.915 624 L CB -2.519 39.537 42.059 -0.005 0.000 1.834 624 L HN 0.742 nan 8.230 nan 0.000 0.943 625 W N 0.080 121.396 121.300 0.027 0.000 2.363 625 W HA -0.163 4.499 4.660 0.003 0.000 0.296 625 W C 1.735 178.278 176.519 0.040 0.000 1.212 625 W CA 1.378 58.741 57.345 0.030 0.000 1.260 625 W CB -0.701 28.769 29.460 0.016 0.000 1.131 625 W HN 0.279 nan 8.180 nan 0.000 0.530 626 K N 1.015 120.994 120.400 -0.701 0.000 2.057 626 K HA -0.163 4.159 4.320 0.003 0.000 0.207 626 K C 1.529 178.014 176.600 -0.193 0.000 1.049 626 K CA 2.349 58.277 56.287 -0.599 0.000 0.931 626 K CB -0.353 31.625 32.500 -0.871 0.000 0.714 626 K HN 0.066 nan 8.250 nan 0.000 0.440 627 D N 0.698 121.001 120.400 -0.162 0.000 2.117 627 D HA -0.148 4.494 4.640 0.003 0.000 0.197 627 D C 2.031 178.346 176.300 0.025 0.000 0.987 627 D CA 1.048 55.013 54.000 -0.059 0.000 0.829 627 D CB -0.028 40.740 40.800 -0.053 0.000 0.961 627 D HN 0.188 nan 8.370 nan 0.000 0.460 628 Q N 0.254 120.094 119.800 0.067 0.000 2.030 628 Q HA -0.147 4.195 4.340 0.003 0.000 0.204 628 Q C 2.360 178.465 176.000 0.175 0.000 0.986 628 Q CA 1.441 57.322 55.803 0.131 0.000 0.843 628 Q CB -0.263 28.571 28.738 0.160 0.000 0.904 628 Q HN 0.315 nan 8.270 nan 0.000 0.420 629 A N 0.893 123.833 122.820 0.200 0.000 1.933 629 A HA -0.185 4.136 4.320 0.003 0.000 0.218 629 A C 2.064 179.776 177.584 0.215 0.000 1.175 629 A CA 1.186 53.371 52.037 0.247 0.000 0.628 629 A CB -0.619 18.552 19.000 0.285 0.000 0.814 629 A HN 0.333 nan 8.150 nan 0.000 0.444 630 L N -0.106 121.197 121.223 0.133 0.000 2.046 630 L HA -0.120 4.222 4.340 0.003 0.000 0.208 630 L C 2.411 179.341 176.870 0.101 0.000 1.077 630 L CA 1.862 56.760 54.840 0.096 0.000 0.747 630 L CB -0.456 41.616 42.059 0.022 0.000 0.896 630 L HN 0.164 nan 8.230 nan 0.000 0.432 631 V N -0.204 119.772 119.914 0.103 0.000 2.295 631 V HA -0.242 3.880 4.120 0.003 0.000 0.246 631 V C 2.612 178.788 176.094 0.137 0.000 1.049 631 V CA 1.841 64.205 62.300 0.107 0.000 1.024 631 V CB -0.713 31.173 31.823 0.105 0.000 0.648 631 V HN 0.465 nan 8.190 nan 0.000 0.447 632 E N -0.101 120.221 120.200 0.204 0.000 2.110 632 E HA -0.150 4.202 4.350 0.003 0.000 0.193 632 E C 2.152 178.880 176.600 0.213 0.000 0.988 632 E CA 1.220 57.782 56.400 0.271 0.000 0.804 632 E CB -0.299 29.632 29.700 0.384 0.000 0.745 632 E HN 0.580 nan 8.360 nan 0.000 0.458 633 I N 1.713 122.433 120.570 0.251 0.000 2.226 633 I HA -0.259 3.913 4.170 0.003 0.000 0.245 633 I C 2.137 178.322 176.117 0.113 0.000 1.100 633 I CA 0.894 62.358 61.300 0.273 0.000 1.374 633 I CB -0.232 37.985 38.000 0.363 0.000 1.057 633 I HN 0.065 nan 8.210 nan 0.000 0.413 634 N N 0.669 119.414 118.700 0.076 0.000 2.270 634 N HA -0.057 4.685 4.740 0.003 0.000 0.181 634 N C 2.002 177.504 175.510 -0.013 0.000 1.016 634 N CA 1.163 54.220 53.050 0.012 0.000 0.870 634 N CB 0.030 38.520 38.487 0.005 0.000 0.979 634 N HN 0.333 nan 8.380 nan 0.000 0.431 635 I N 1.513 122.069 120.570 -0.023 0.000 2.208 635 I HA -0.265 3.906 4.170 0.003 0.000 0.245 635 I C 2.468 178.473 176.117 -0.187 0.000 1.097 635 I CA 1.000 62.230 61.300 -0.117 0.000 1.363 635 I CB -0.247 37.639 38.000 -0.190 0.000 1.051 635 I HN 0.061 nan 8.210 nan 0.000 0.413 636 A N 0.265 122.941 122.820 -0.240 0.000 1.877 636 A HA -0.160 4.162 4.320 0.003 0.000 0.216 636 A C 2.432 179.987 177.584 -0.048 0.000 1.186 636 A CA 1.833 53.692 52.037 -0.296 0.000 0.620 636 A CB -1.008 17.522 19.000 -0.783 0.000 0.822 636 A HN 0.234 nan 8.150 nan 0.000 0.443 637 V N 0.053 119.958 119.914 -0.014 0.000 2.287 637 V HA -0.285 3.837 4.120 0.003 0.000 0.248 637 V C 2.601 178.710 176.094 0.025 0.000 1.053 637 V CA 2.132 64.446 62.300 0.023 0.000 1.027 637 V CB -0.815 30.933 31.823 -0.126 0.000 0.646 637 V HN 0.568 nan 8.190 nan 0.000 0.447 638 L N -1.437 119.773 121.223 -0.022 0.000 2.017 638 L HA -0.213 4.129 4.340 0.003 0.000 0.208 638 L C 2.497 179.413 176.870 0.076 0.000 1.073 638 L CA 2.034 56.876 54.840 0.003 0.000 0.745 638 L CB -0.758 41.298 42.059 -0.004 0.000 0.894 638 L HN 0.405 nan 8.230 nan 0.000 0.432 639 Y N 0.571 120.826 120.300 -0.075 0.000 2.128 639 Y HA -0.308 4.244 4.550 0.003 0.000 0.284 639 Y C 2.737 178.625 175.900 -0.020 0.000 1.154 639 Y CA 1.786 59.832 58.100 -0.090 0.000 1.149 639 Y CB -0.326 38.014 38.460 -0.201 0.000 0.976 639 Y HN 0.088 nan 8.280 nan 0.000 0.505 640 S N 0.038 115.716 115.700 -0.037 0.000 2.345 640 S HA -0.149 4.323 4.470 0.003 0.000 0.220 640 S C 1.793 176.368 174.600 -0.042 0.000 1.031 640 S CA 1.391 59.541 58.200 -0.084 0.000 0.996 640 S CB -0.774 62.485 63.200 0.099 0.000 0.882 640 S HN 0.422 nan 8.310 nan 0.000 0.445 641 F N 2.078 121.967 119.950 -0.102 0.000 2.095 641 F HA -0.148 4.381 4.527 0.004 0.000 0.298 641 F C 2.711 178.449 175.800 -0.104 0.000 1.104 641 F CA 1.296 59.255 58.000 -0.069 0.000 1.232 641 F CB -0.828 38.157 39.000 -0.026 0.000 0.987 641 F HN 0.218 nan 8.300 nan 0.000 0.475 642 Q N -0.619 119.216 119.800 0.059 0.000 2.096 642 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 642 Q C 2.366 178.291 176.000 -0.125 0.000 0.982 642 Q CA 1.930 57.713 55.803 -0.034 0.000 0.850 642 Q CB -0.414 28.304 28.738 -0.033 0.000 0.901 642 Q HN 0.276 nan 8.270 nan 0.000 0.422 643 S N 0.919 116.467 115.700 -0.254 0.000 2.382 643 S HA -0.118 4.353 4.470 0.003 0.000 0.228 643 S C 0.961 175.446 174.600 -0.191 0.000 1.027 643 S CA 1.213 59.234 58.200 -0.299 0.000 0.991 643 S CB -0.080 62.795 63.200 -0.543 0.000 0.823 643 S HN 0.325 nan 8.310 nan 0.000 0.469 644 D N 0.691 120.986 120.400 -0.175 0.000 2.340 644 D HA 0.132 4.774 4.640 0.003 0.000 0.220 644 D C 0.019 176.250 176.300 -0.114 0.000 1.039 644 D CA 0.137 54.050 54.000 -0.146 0.000 0.866 644 D CB -0.047 40.642 40.800 -0.184 0.000 0.913 644 D HN 0.314 nan 8.370 nan 0.000 0.523 645 K N -0.450 119.894 120.400 -0.093 0.000 3.150 645 K HA -0.138 4.184 4.320 0.003 0.000 0.267 645 K C -0.800 175.765 176.600 -0.058 0.000 1.028 645 K CA 0.096 56.342 56.287 -0.069 0.000 0.753 645 K CB -1.761 30.699 32.500 -0.066 0.000 1.288 645 K HN 0.023 nan 8.250 nan 0.000 0.473 646 V N 1.363 121.253 119.914 -0.039 0.000 2.417 646 V HA 0.128 4.250 4.120 0.003 0.000 0.291 646 V C 0.794 176.969 176.094 0.135 0.000 1.024 646 V CA -0.659 61.648 62.300 0.012 0.000 0.861 646 V CB 1.855 33.600 31.823 -0.130 0.000 0.985 646 V HN 0.260 nan 8.190 nan 0.000 0.436 647 T N 6.643 121.234 114.554 0.061 0.000 2.905 647 T HA 0.350 4.702 4.350 0.003 0.000 0.299 647 T C -0.237 174.533 174.700 0.116 0.000 1.024 647 T CA 0.930 62.992 62.100 -0.064 0.000 1.151 647 T CB 0.027 68.697 68.868 -0.329 0.000 0.987 647 T HN 0.559 nan 8.240 nan 0.000 0.535 648 I N 2.506 123.091 120.570 0.025 0.000 2.908 648 I HA 0.609 4.781 4.170 0.003 0.000 0.300 648 I C -1.477 174.679 176.117 0.065 0.000 1.385 648 I CA -0.985 60.372 61.300 0.095 0.000 1.004 648 I CB 1.987 39.976 38.000 -0.019 0.000 1.309 648 I HN 0.435 nan 8.210 nan 0.000 0.449 649 V N 5.215 125.227 119.914 0.163 0.000 2.656 649 V HA 0.480 4.602 4.120 0.003 0.000 0.307 649 V C -1.078 175.072 176.094 0.093 0.000 1.051 649 V CA -0.296 62.093 62.300 0.148 0.000 0.893 649 V CB 2.166 34.157 31.823 0.280 0.000 0.999 649 V HN 0.870 nan 8.190 nan 0.000 0.426 650 D N 3.996 124.429 120.400 0.055 0.000 2.358 650 D HA 0.164 4.806 4.640 0.003 0.000 0.244 650 D C 1.268 177.567 176.300 -0.001 0.000 1.163 650 D CA 0.187 54.202 54.000 0.025 0.000 0.945 650 D CB 0.498 41.288 40.800 -0.017 0.000 1.152 650 D HN 0.734 nan 8.370 nan 0.000 0.451 651 H N 0.189 119.190 119.070 -0.114 0.000 2.457 651 H HA -0.137 4.421 4.556 0.003 0.000 0.294 651 H C 0.953 176.165 175.328 -0.194 0.000 1.064 651 H CA 1.294 57.235 56.048 -0.179 0.000 1.330 651 H CB -0.549 29.058 29.762 -0.259 0.000 1.395 651 H HN 0.534 nan 8.280 nan 0.000 0.541 652 H N 1.110 119.991 119.070 -0.315 0.000 2.333 652 H HA 0.014 4.572 4.556 0.003 0.000 0.302 652 H C 2.373 177.682 175.328 -0.031 0.000 1.075 652 H CA 1.308 57.264 56.048 -0.154 0.000 1.348 652 H CB -0.002 29.641 29.762 -0.198 0.000 1.393 652 H HN 0.325 nan 8.280 nan 0.000 0.509 653 S N 0.864 116.617 115.700 0.087 0.000 2.359 653 S HA -0.141 4.331 4.470 0.003 0.000 0.224 653 S C 2.487 177.156 174.600 0.116 0.000 1.035 653 S CA 1.048 59.303 58.200 0.092 0.000 1.018 653 S CB -0.331 62.916 63.200 0.078 0.000 0.876 653 S HN 0.538 nan 8.310 nan 0.000 0.448 654 A N 1.556 124.444 122.820 0.114 0.000 1.902 654 A HA -0.130 4.192 4.320 0.003 0.000 0.217 654 A C 2.447 180.132 177.584 0.168 0.000 1.181 654 A CA 2.163 54.287 52.037 0.145 0.000 0.623 654 A CB -1.350 17.725 19.000 0.125 0.000 0.818 654 A HN 0.651 nan 8.150 nan 0.000 0.443 655 T N -2.222 112.415 114.554 0.138 0.000 2.857 655 T HA -0.095 4.257 4.350 0.003 0.000 0.266 655 T C 1.756 176.587 174.700 0.219 0.000 1.048 655 T CA 1.323 63.529 62.100 0.177 0.000 1.139 655 T CB -0.308 68.630 68.868 0.117 0.000 0.874 655 T HN 0.614 nan 8.240 nan 0.000 0.455 656 E N 1.265 121.565 120.200 0.168 0.000 2.058 656 E HA -0.152 4.200 4.350 0.003 0.000 0.194 656 E C 2.296 178.986 176.600 0.149 0.000 0.997 656 E CA 1.394 57.882 56.400 0.146 0.000 0.801 656 E CB -0.257 29.511 29.700 0.112 0.000 0.746 656 E HN 0.521 nan 8.360 nan 0.000 0.450 657 S N 0.079 115.876 115.700 0.161 0.000 2.382 657 S HA -0.138 4.334 4.470 0.003 0.000 0.228 657 S C 1.478 176.198 174.600 0.200 0.000 1.027 657 S CA 1.048 59.343 58.200 0.159 0.000 0.991 657 S CB -0.423 62.873 63.200 0.160 0.000 0.823 657 S HN 0.389 nan 8.310 nan 0.000 0.469 658 F N 2.395 122.416 119.950 0.118 0.000 2.134 658 F HA -0.089 4.440 4.527 0.003 0.000 0.299 658 F C 1.843 177.745 175.800 0.170 0.000 1.097 658 F CA 1.067 59.158 58.000 0.151 0.000 1.264 658 F CB -0.240 38.832 39.000 0.119 0.000 1.001 658 F HN 0.089 nan 8.300 nan 0.000 0.479 659 I N 0.638 121.288 120.570 0.133 0.000 2.286 659 I HA -0.276 3.896 4.170 0.003 0.000 0.248 659 I C 2.223 178.311 176.117 -0.048 0.000 1.115 659 I CA 1.456 62.769 61.300 0.022 0.000 1.392 659 I CB -1.238 36.833 38.000 0.120 0.000 1.065 659 I HN 0.225 nan 8.210 nan 0.000 0.418 660 K N -0.379 120.028 120.400 0.011 0.000 2.057 660 K HA -0.243 4.079 4.320 0.003 0.000 0.207 660 K C 2.171 178.762 176.600 -0.016 0.000 1.049 660 K CA 1.503 57.795 56.287 0.008 0.000 0.931 660 K CB -0.373 32.153 32.500 0.044 0.000 0.714 660 K HN 0.335 nan 8.250 nan 0.000 0.440 661 H N 1.020 120.017 119.070 -0.122 0.000 2.321 661 H HA -0.079 4.479 4.556 0.003 0.000 0.300 661 H C 2.045 177.246 175.328 -0.213 0.000 1.087 661 H CA 2.049 58.007 56.048 -0.149 0.000 1.319 661 H CB -0.045 29.619 29.762 -0.162 0.000 1.379 661 H HN 0.076 nan 8.280 nan 0.000 0.501 662 M N 0.149 119.442 119.600 -0.512 0.000 2.086 662 M HA -0.169 4.313 4.480 0.003 0.000 0.261 662 M C 1.871 178.104 176.300 -0.112 0.000 1.067 662 M CA 2.132 57.169 55.300 -0.439 0.000 1.116 662 M CB -0.044 32.297 32.600 -0.431 0.000 1.348 662 M HN 0.452 nan 8.290 nan 0.000 0.407 663 E N 0.060 120.198 120.200 -0.104 0.000 2.110 663 E HA -0.230 4.122 4.350 0.003 0.000 0.193 663 E C 1.689 178.283 176.600 -0.012 0.000 0.988 663 E CA 1.472 57.846 56.400 -0.043 0.000 0.804 663 E CB -0.296 29.365 29.700 -0.065 0.000 0.745 663 E HN 0.569 nan 8.360 nan 0.000 0.458 664 N N 0.930 119.591 118.700 -0.065 0.000 2.120 664 N HA -0.183 4.559 4.740 0.003 0.000 0.188 664 N C 1.655 177.124 175.510 -0.069 0.000 1.024 664 N CA 1.177 54.196 53.050 -0.052 0.000 0.852 664 N CB 0.106 38.567 38.487 -0.043 0.000 1.003 664 N HN 0.069 nan 8.380 nan 0.000 0.424 665 E N -0.620 119.472 120.200 -0.181 0.000 2.110 665 E HA -0.178 4.174 4.350 0.003 0.000 0.193 665 E C 1.762 178.294 176.600 -0.114 0.000 0.988 665 E CA 0.854 57.129 56.400 -0.209 0.000 0.804 665 E CB -0.420 29.034 29.700 -0.410 0.000 0.745 665 E HN 0.568 nan 8.360 nan 0.000 0.458 666 Y N 1.089 121.317 120.300 -0.120 0.000 2.181 666 Y HA -0.160 4.392 4.550 0.004 0.000 0.288 666 Y C 2.622 178.501 175.900 -0.035 0.000 1.146 666 Y CA 1.515 59.583 58.100 -0.053 0.000 1.164 666 Y CB -0.047 38.388 38.460 -0.041 0.000 0.982 666 Y HN -0.032 nan 8.280 nan 0.000 0.515 667 R N -1.741 118.825 120.500 0.110 0.000 2.073 667 R HA -0.112 4.230 4.340 0.003 0.000 0.229 667 R C 1.991 178.305 176.300 0.023 0.000 1.120 667 R CA 1.649 57.782 56.100 0.055 0.000 0.967 667 R CB -0.569 29.750 30.300 0.032 0.000 0.862 667 R HN 0.294 nan 8.270 nan 0.000 0.436 668 C N -1.172 118.131 119.300 0.005 0.000 2.735 668 C HA 0.256 4.718 4.460 0.003 0.000 0.271 668 C C 2.100 177.082 174.990 -0.013 0.000 1.281 668 C CA -0.283 58.736 59.018 0.002 0.000 1.719 668 C CB -0.259 27.489 27.740 0.013 0.000 2.024 668 C HN 0.426 nan 8.230 nan 0.000 0.566 669 R N 0.012 120.486 120.500 -0.042 0.000 2.419 669 R HA 0.255 4.597 4.340 0.003 0.000 0.235 669 R C 1.466 177.717 176.300 -0.081 0.000 0.899 669 R CA 0.910 56.970 56.100 -0.066 0.000 1.048 669 R CB 0.386 30.622 30.300 -0.106 0.000 1.182 669 R HN 0.430 nan 8.270 nan 0.000 0.544 670 G N -0.125 108.628 108.800 -0.079 0.000 2.157 670 G HA2 -0.178 3.784 3.960 0.003 0.000 0.248 670 G HA3 -0.178 3.784 3.960 0.003 0.000 0.248 670 G C 0.119 174.892 174.900 -0.212 0.000 0.979 670 G CA 0.084 45.140 45.100 -0.073 0.000 0.650 670 G HN 0.788 nan 8.290 nan 0.000 0.529 671 G N -2.440 106.110 108.800 -0.417 0.000 2.316 671 G HA2 0.540 4.502 3.960 0.003 0.000 0.296 671 G HA3 0.540 4.502 3.960 0.003 0.000 0.296 671 G C -0.940 173.611 174.900 -0.582 0.000 1.399 671 G CA 0.336 44.974 45.100 -0.769 0.000 0.833 671 G HN 1.755 nan 8.290 nan 0.000 0.565 672 C N 2.492 121.481 119.300 -0.519 0.000 3.171 672 C HA 0.626 5.088 4.460 0.003 0.000 0.336 672 C C -2.444 172.446 174.990 -0.166 0.000 1.035 672 C CA -1.224 57.641 59.018 -0.255 0.000 1.361 672 C CB 0.365 27.991 27.740 -0.190 0.000 1.804 672 C HN 0.678 nan 8.230 nan 0.000 0.535 673 P HA 0.415 nan 4.420 nan 0.000 0.268 673 P C -0.583 176.617 177.300 -0.166 0.000 1.205 673 P CA 0.608 63.366 63.100 -0.569 0.000 0.771 673 P CB 1.155 32.233 31.700 -1.036 0.000 0.858 674 A N 1.947 124.733 122.820 -0.058 0.000 2.540 674 A HA 0.403 4.725 4.320 0.003 0.000 0.297 674 A C -1.299 176.330 177.584 0.075 0.000 1.056 674 A CA -0.554 51.534 52.037 0.084 0.000 0.700 674 A CB 1.283 20.456 19.000 0.289 0.000 1.280 674 A HN 0.456 nan 8.150 nan 0.000 0.398 675 D N 1.815 122.243 120.400 0.047 0.000 2.443 675 D HA 0.177 4.819 4.640 0.003 0.000 0.221 675 D C 0.768 177.179 176.300 0.186 0.000 1.097 675 D CA -0.483 53.565 54.000 0.081 0.000 0.865 675 D CB 0.371 41.142 40.800 -0.047 0.000 1.034 675 D HN 0.578 nan 8.370 nan 0.000 0.511 676 W N 3.992 125.316 121.300 0.039 0.000 2.325 676 W HA -0.257 4.405 4.660 0.004 0.000 0.299 676 W C 1.636 178.184 176.519 0.049 0.000 1.215 676 W CA 1.173 58.535 57.345 0.028 0.000 1.244 676 W CB 0.070 29.526 29.460 -0.007 0.000 1.140 676 W HN 0.308 nan 8.180 nan 0.000 0.523 677 V N -0.406 119.783 119.914 0.457 0.000 2.332 677 V HA -0.326 3.796 4.120 0.003 0.000 0.248 677 V C 1.605 177.828 176.094 0.215 0.000 1.055 677 V CA 2.193 64.716 62.300 0.371 0.000 1.038 677 V CB -0.992 31.064 31.823 0.389 0.000 0.651 677 V HN 0.292 nan 8.190 nan 0.000 0.450 678 W N -1.435 119.834 121.300 -0.051 0.000 2.630 678 W HA 0.228 4.889 4.660 0.003 0.000 0.271 678 W C 2.213 178.621 176.519 -0.184 0.000 1.244 678 W CA -0.137 57.147 57.345 -0.101 0.000 1.353 678 W CB -0.274 29.144 29.460 -0.070 0.000 1.080 678 W HN 0.085 nan 8.180 nan 0.000 0.594 679 I N -0.049 120.507 120.570 -0.023 0.000 2.353 679 I HA -0.094 4.078 4.170 0.003 0.000 0.248 679 I C 0.632 176.560 176.117 -0.315 0.000 1.119 679 I CA 0.833 61.991 61.300 -0.237 0.000 1.417 679 I CB -1.429 36.368 38.000 -0.339 0.000 1.078 679 I HN -0.410 nan 8.210 nan 0.000 0.421 680 V N 3.964 123.600 119.914 -0.464 0.000 2.529 680 V HA 0.063 4.185 4.120 0.003 0.000 0.292 680 V C -1.870 174.052 176.094 -0.287 0.000 1.028 680 V CA -1.008 61.000 62.300 -0.487 0.000 1.074 680 V CB 0.061 31.334 31.823 -0.917 0.000 0.958 680 V HN 0.125 nan 8.190 nan 0.000 0.481 681 P HA 0.147 nan 4.420 nan 0.000 0.270 681 P C -1.941 175.239 177.300 -0.199 0.000 1.223 681 P CA -1.220 61.766 63.100 -0.191 0.000 0.785 681 P CB 0.022 31.617 31.700 -0.175 0.000 0.923 682 P HA 0.043 nan 4.420 nan 0.000 0.249 682 P C 0.068 177.265 177.300 -0.172 0.000 1.229 682 P CA 1.017 64.008 63.100 -0.182 0.000 0.788 682 P CB 0.130 31.718 31.700 -0.188 0.000 1.072 683 M N -4.463 114.998 119.600 -0.231 0.000 2.619 683 M HA 0.549 5.031 4.480 0.003 0.000 0.297 683 M C -0.212 175.982 176.300 -0.176 0.000 1.229 683 M CA -0.671 54.509 55.300 -0.199 0.000 0.860 683 M CB 1.956 34.419 32.600 -0.228 0.000 1.741 683 M HN -0.377 nan 8.290 nan 0.000 0.462 684 S N 0.367 116.016 115.700 -0.085 0.000 3.521 684 S HA -0.179 4.293 4.470 0.003 0.000 0.362 684 S C 1.059 175.637 174.600 -0.037 0.000 1.044 684 S CA 0.785 58.974 58.200 -0.018 0.000 1.091 684 S CB -1.965 61.303 63.200 0.112 0.000 0.908 684 S HN 1.161 nan 8.310 nan 0.000 0.473 685 G N 2.201 110.950 108.800 -0.086 0.000 2.514 685 G HA2 -0.280 3.682 3.960 0.003 0.000 0.217 685 G HA3 -0.280 3.682 3.960 0.003 0.000 0.217 685 G C 1.479 176.265 174.900 -0.190 0.000 1.198 685 G CA 1.411 46.481 45.100 -0.049 0.000 0.780 685 G HN 1.180 nan 8.290 nan 0.000 0.565 686 S N 0.824 116.102 115.700 -0.703 0.000 2.481 686 S HA -0.016 4.455 4.470 0.003 0.000 0.231 686 S C 2.144 176.666 174.600 -0.130 0.000 0.996 686 S CA 1.043 58.668 58.200 -0.958 0.000 0.942 686 S CB -0.416 62.078 63.200 -1.176 0.000 0.768 686 S HN 0.729 nan 8.310 nan 0.000 0.520 687 I N 0.932 121.482 120.570 -0.033 0.000 3.812 687 I HA 0.241 4.413 4.170 0.003 0.000 0.320 687 I C 0.531 176.755 176.117 0.179 0.000 1.276 687 I CA -0.233 61.125 61.300 0.096 0.000 1.164 687 I CB -0.642 37.415 38.000 0.095 0.000 1.009 687 I HN 0.211 nan 8.210 nan 0.000 0.431 688 T N -1.628 113.029 114.554 0.172 0.000 2.929 688 T HA 0.466 4.818 4.350 0.003 0.000 0.284 688 T C -1.687 173.154 174.700 0.235 0.000 1.014 688 T CA -1.905 60.313 62.100 0.197 0.000 1.051 688 T CB 1.602 70.548 68.868 0.129 0.000 1.028 688 T HN -0.057 nan 8.240 nan 0.000 0.485 689 P HA 0.038 nan 4.420 nan 0.000 0.242 689 P C 1.509 178.971 177.300 0.270 0.000 1.197 689 P CA 0.262 63.507 63.100 0.243 0.000 0.765 689 P CB -0.259 31.551 31.700 0.185 0.000 0.936 690 V N -5.053 115.001 119.914 0.233 0.000 2.788 690 V HA -0.050 4.072 4.120 0.003 0.000 0.251 690 V C 2.253 178.469 176.094 0.203 0.000 1.068 690 V CA 0.481 62.900 62.300 0.198 0.000 1.090 690 V CB -1.923 29.941 31.823 0.068 0.000 0.710 690 V HN -0.128 nan 8.190 nan 0.000 0.467 691 F N 2.366 122.350 119.950 0.057 0.000 2.095 691 F HA -0.155 4.374 4.527 0.003 0.000 0.298 691 F C 2.212 178.183 175.800 0.285 0.000 1.104 691 F CA 2.452 60.496 58.000 0.073 0.000 1.232 691 F CB -0.213 38.735 39.000 -0.088 0.000 0.987 691 F HN 0.286 nan 8.300 nan 0.000 0.475 692 H N -1.619 117.796 119.070 0.575 0.000 2.526 692 H HA 0.146 4.704 4.556 0.003 0.000 0.274 692 H C 0.176 175.760 175.328 0.426 0.000 0.999 692 H CA -0.034 56.304 56.048 0.484 0.000 1.157 692 H CB -0.141 29.893 29.762 0.454 0.000 1.407 692 H HN 0.115 nan 8.280 nan 0.000 0.568 693 Q N 2.085 122.164 119.800 0.465 0.000 2.294 693 Q HA 0.095 4.437 4.340 0.003 0.000 0.257 693 Q C -0.559 175.666 176.000 0.374 0.000 0.955 693 Q CA -0.240 55.777 55.803 0.356 0.000 0.936 693 Q CB 0.452 29.372 28.738 0.304 0.000 1.188 693 Q HN 0.376 nan 8.270 nan 0.000 0.420 694 E N 3.602 123.970 120.200 0.280 0.000 2.392 694 E HA 0.210 4.562 4.350 0.003 0.000 0.264 694 E C -0.459 176.277 176.600 0.226 0.000 1.024 694 E CA 0.303 56.836 56.400 0.221 0.000 0.903 694 E CB 0.781 30.592 29.700 0.185 0.000 0.963 694 E HN 0.600 nan 8.360 nan 0.000 0.432 695 M N 2.244 121.982 119.600 0.230 0.000 2.658 695 M HA 0.453 4.935 4.480 0.003 0.000 0.295 695 M C -1.031 175.390 176.300 0.200 0.000 1.248 695 M CA -0.756 54.698 55.300 0.257 0.000 0.843 695 M CB 1.725 34.514 32.600 0.315 0.000 1.749 695 M HN 0.236 nan 8.290 nan 0.000 0.464 696 L N 1.346 122.697 121.223 0.212 0.000 2.356 696 L HA 0.504 4.846 4.340 0.003 0.000 0.277 696 L C -0.714 176.224 176.870 0.114 0.000 0.996 696 L CA -0.421 54.542 54.840 0.205 0.000 0.822 696 L CB 1.758 44.008 42.059 0.318 0.000 1.256 696 L HN 0.699 nan 8.230 nan 0.000 0.413 697 N N 3.012 121.774 118.700 0.103 0.000 2.424 697 N HA 0.543 5.285 4.740 0.003 0.000 0.271 697 N C -1.668 173.894 175.510 0.086 0.000 0.985 697 N CA -0.402 52.645 53.050 -0.006 0.000 0.921 697 N CB 1.159 39.657 38.487 0.020 0.000 1.149 697 N HN 0.494 nan 8.380 nan 0.000 0.492 698 Y N 0.100 120.414 120.300 0.022 0.000 2.670 698 Y HA 0.492 5.043 4.550 0.003 0.000 0.334 698 Y C -1.254 174.649 175.900 0.004 0.000 1.185 698 Y CA -1.379 56.730 58.100 0.016 0.000 1.053 698 Y CB 0.842 39.322 38.460 0.033 0.000 1.298 698 Y HN 0.184 nan 8.280 nan 0.000 0.459 699 R N 1.935 122.558 120.500 0.204 0.000 2.265 699 R HA 0.640 4.982 4.340 0.003 0.000 0.328 699 R C -1.350 175.028 176.300 0.130 0.000 0.969 699 R CA -0.527 55.629 56.100 0.093 0.000 0.832 699 R CB 1.111 31.446 30.300 0.058 0.000 1.139 699 R HN 0.626 nan 8.270 nan 0.000 0.457 700 L N 2.038 123.309 121.223 0.080 0.000 2.331 700 L HA 0.549 4.891 4.340 0.003 0.000 0.275 700 L C 0.471 177.358 176.870 0.028 0.000 1.022 700 L CA -0.840 54.045 54.840 0.075 0.000 0.812 700 L CB 2.108 44.208 42.059 0.070 0.000 1.257 700 L HN 0.640 nan 8.230 nan 0.000 0.435 701 T N -0.854 113.723 114.554 0.039 0.000 2.918 701 T HA 0.585 4.937 4.350 0.003 0.000 0.286 701 T C -2.615 172.125 174.700 0.068 0.000 1.026 701 T CA -2.215 59.901 62.100 0.026 0.000 1.031 701 T CB 1.598 70.486 68.868 0.034 0.000 1.046 701 T HN 0.197 nan 8.240 nan 0.000 0.479 702 P HA 0.308 nan 4.420 nan 0.000 0.268 702 P C -0.568 176.644 177.300 -0.147 0.000 1.208 702 P CA -0.187 62.875 63.100 -0.064 0.000 0.777 702 P CB 0.461 32.111 31.700 -0.084 0.000 0.875 703 S N 0.328 115.894 115.700 -0.224 0.000 2.579 703 S HA 0.648 5.120 4.470 0.003 0.000 0.272 703 S C -1.245 173.152 174.600 -0.338 0.000 1.141 703 S CA -0.843 57.221 58.200 -0.227 0.000 0.843 703 S CB 0.729 63.882 63.200 -0.077 0.000 1.122 703 S HN 0.126 nan 8.310 nan 0.000 0.468 704 F N 1.394 121.330 119.950 -0.024 0.000 2.408 704 F HA 0.583 5.112 4.527 0.003 0.000 0.344 704 F C 0.862 176.680 175.800 0.031 0.000 1.112 704 F CA -0.312 57.692 58.000 0.007 0.000 1.096 704 F CB 1.265 40.251 39.000 -0.023 0.000 1.129 704 F HN 0.484 nan 8.300 nan 0.000 0.486 705 E N 2.121 122.466 120.200 0.243 0.000 2.256 705 E HA 0.177 4.529 4.350 0.003 0.000 0.267 705 E C -1.435 175.281 176.600 0.192 0.000 0.892 705 E CA -0.989 55.510 56.400 0.165 0.000 0.775 705 E CB 2.418 32.175 29.700 0.096 0.000 1.207 705 E HN 0.483 nan 8.360 nan 0.000 0.420 706 Y N 2.066 122.390 120.300 0.040 0.000 2.397 706 Y HA 0.043 4.595 4.550 0.004 0.000 0.335 706 Y C 0.323 176.222 175.900 -0.001 0.000 1.213 706 Y CA 0.353 58.465 58.100 0.020 0.000 1.391 706 Y CB 0.692 39.157 38.460 0.009 0.000 1.293 706 Y HN 0.321 nan 8.280 nan 0.000 0.557 707 Q N 5.936 125.469 119.800 -0.445 0.000 2.423 707 Q HA 0.579 4.921 4.340 0.003 0.000 0.278 707 Q C -3.026 172.675 176.000 -0.498 0.000 1.097 707 Q CA -2.600 53.010 55.803 -0.322 0.000 0.809 707 Q CB 2.454 31.061 28.738 -0.218 0.000 1.391 707 Q HN 0.314 nan 8.270 nan 0.000 0.428 708 P HA -0.010 nan 4.420 nan 0.000 0.269 708 P C -0.682 176.309 177.300 -0.516 0.000 1.215 708 P CA -0.032 62.872 63.100 -0.327 0.000 0.780 708 P CB 0.469 32.038 31.700 -0.218 0.000 0.898 709 D N 3.401 123.403 120.400 -0.664 0.000 2.488 709 D HA -0.013 4.629 4.640 0.003 0.000 0.238 709 D C -1.105 174.510 176.300 -1.143 0.000 1.138 709 D CA -0.793 52.528 54.000 -1.131 0.000 0.873 709 D CB 0.181 39.877 40.800 -1.839 0.000 1.183 709 D HN 0.287 nan 8.370 nan 0.000 0.458 710 P HA -0.097 nan 4.420 nan 0.000 0.223 710 P C 1.344 178.074 177.300 -0.950 0.000 1.151 710 P CA 0.788 63.263 63.100 -1.041 0.000 0.787 710 P CB -0.129 30.697 31.700 -1.457 0.000 0.788 711 W N 0.378 121.209 121.300 -0.781 0.000 2.525 711 W HA 0.045 4.707 4.660 0.003 0.000 0.259 711 W C 1.292 177.799 176.519 -0.020 0.000 1.253 711 W CA 0.384 57.564 57.345 -0.275 0.000 1.262 711 W CB -2.117 27.381 29.460 0.063 0.000 1.122 711 W HN -0.160 nan 8.180 nan 0.000 0.607 712 N N 0.441 119.018 118.700 -0.205 0.000 2.416 712 N HA -0.063 4.679 4.740 0.003 0.000 0.177 712 N C 1.549 177.036 175.510 -0.038 0.000 1.036 712 N CA 2.096 55.108 53.050 -0.062 0.000 0.901 712 N CB -0.329 38.063 38.487 -0.159 0.000 0.976 712 N HN 0.510 nan 8.380 nan 0.000 0.444 713 T N -3.667 110.826 114.554 -0.102 0.000 2.955 713 T HA 0.045 4.397 4.350 0.003 0.000 0.251 713 T C 0.627 175.310 174.700 -0.029 0.000 1.002 713 T CA -0.223 61.834 62.100 -0.073 0.000 0.970 713 T CB -0.216 68.575 68.868 -0.128 0.000 1.091 713 T HN 0.072 nan 8.240 nan 0.000 0.495 714 H N 1.797 120.796 119.070 -0.119 0.000 2.964 714 H HA 0.390 4.948 4.556 0.003 0.000 0.328 714 H C -0.443 174.840 175.328 -0.074 0.000 1.030 714 H CA -0.076 55.896 56.048 -0.127 0.000 1.445 714 H CB 0.420 30.087 29.762 -0.157 0.000 1.449 714 H HN 0.046 nan 8.280 nan 0.000 0.581 715 V N 7.440 126.939 119.914 -0.692 0.000 2.387 715 V HA -0.034 4.088 4.120 0.003 0.000 0.260 715 V C -0.210 175.486 176.094 -0.662 0.000 1.054 715 V CA -0.284 61.740 62.300 -0.459 0.000 0.967 715 V CB -0.617 31.032 31.823 -0.290 0.000 1.036 715 V HN 0.744 nan 8.190 nan 0.000 0.481 716 W N 5.458 126.649 121.300 -0.183 0.000 2.303 716 W HA 0.242 4.904 4.660 0.003 0.000 0.318 716 W C 1.406 177.918 176.519 -0.013 0.000 1.362 716 W CA -0.291 57.069 57.345 0.025 0.000 1.234 716 W CB 0.520 30.060 29.460 0.132 0.000 1.248 716 W HN 0.522 nan 8.180 nan 0.000 0.546 717 K N 2.629 123.159 120.400 0.218 0.000 2.186 717 K HA 0.280 4.602 4.320 0.003 0.000 0.202 717 K C 1.012 177.699 176.600 0.146 0.000 1.052 717 K CA 0.803 57.162 56.287 0.120 0.000 0.965 717 K CB 0.059 32.596 32.500 0.062 0.000 0.746 717 K HN 0.713 nan 8.250 nan 0.000 0.457 718 G N 0.000 108.931 108.800 0.219 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 718 G CA 0.000 45.188 45.100 0.147 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925