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 2hx4_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 0.000 176.291 176.300 -0.016 0.000 0.893 299 R CA 0.000 56.110 56.100 0.017 0.000 0.921 299 R CB 0.000 30.336 30.300 0.060 0.000 0.687 300 F N 4.245 124.252 119.950 0.094 0.000 2.379 300 F HA 0.533 5.062 4.527 0.004 0.000 0.332 300 F C 0.334 176.196 175.800 0.104 0.000 1.096 300 F CA -0.446 57.626 58.000 0.120 0.000 1.105 300 F CB 1.100 40.140 39.000 0.067 0.000 1.189 300 F HN 0.188 nan 8.300 nan 0.000 0.515 301 L N 2.929 124.304 121.223 0.253 0.000 2.410 301 L HA 0.477 4.819 4.340 0.004 0.000 0.270 301 L C -0.778 176.177 176.870 0.142 0.000 0.983 301 L CA -0.854 54.048 54.840 0.105 0.000 0.822 301 L CB 2.270 44.260 42.059 -0.115 0.000 1.285 301 L HN 0.579 nan 8.230 nan 0.000 0.409 302 K N 2.447 122.904 120.400 0.096 0.000 2.156 302 K HA 0.733 5.055 4.320 0.004 0.000 0.254 302 K C -0.975 175.646 176.600 0.036 0.000 0.950 302 K CA -0.776 55.551 56.287 0.067 0.000 0.849 302 K CB 2.702 35.217 32.500 0.025 0.000 1.100 302 K HN 0.364 nan 8.250 nan 0.000 0.434 303 V N -1.105 118.800 119.914 -0.014 0.000 2.604 303 V HA 0.579 4.701 4.120 0.004 0.000 0.305 303 V C -0.796 175.236 176.094 -0.103 0.000 1.043 303 V CA -0.922 61.364 62.300 -0.022 0.000 0.888 303 V CB 1.578 33.393 31.823 -0.013 0.000 0.995 303 V HN 0.783 nan 8.190 nan 0.000 0.429 304 K N 3.250 123.591 120.400 -0.098 0.000 2.259 304 K HA 0.463 4.785 4.320 0.004 0.000 0.252 304 K C -0.913 175.566 176.600 -0.202 0.000 0.936 304 K CA -0.700 55.432 56.287 -0.258 0.000 0.810 304 K CB 1.913 34.098 32.500 -0.524 0.000 1.143 304 K HN 0.900 nan 8.250 nan 0.000 0.427 305 N N 3.876 122.463 118.700 -0.188 0.000 2.425 305 N HA 0.106 4.848 4.740 0.004 0.000 0.268 305 N C -0.443 175.029 175.510 -0.064 0.000 0.991 305 N CA -0.364 52.689 53.050 0.005 0.000 0.931 305 N CB 0.502 39.011 38.487 0.038 0.000 1.130 305 N HN 0.666 nan 8.380 nan 0.000 0.493 306 W N 2.073 123.453 121.300 0.133 0.000 3.180 306 W HA 0.179 4.841 4.660 0.003 0.000 0.254 306 W C 1.854 178.431 176.519 0.097 0.000 1.318 306 W CA -0.251 57.166 57.345 0.120 0.000 1.608 306 W CB 0.347 29.899 29.460 0.152 0.000 1.124 306 W HN 0.650 nan 8.180 nan 0.000 0.694 307 E N -0.486 119.851 120.200 0.228 0.000 2.340 307 E HA -0.066 4.287 4.350 0.004 0.000 0.198 307 E C 1.754 178.377 176.600 0.038 0.000 0.961 307 E CA 1.444 57.888 56.400 0.073 0.000 0.905 307 E CB 0.334 30.012 29.700 -0.036 0.000 0.884 307 E HN 0.185 nan 8.360 nan 0.000 0.491 308 T N -2.886 111.687 114.554 0.032 0.000 3.043 308 T HA 0.133 4.485 4.350 0.004 0.000 0.272 308 T C 0.272 174.946 174.700 -0.042 0.000 0.990 308 T CA 0.211 62.309 62.100 -0.003 0.000 0.897 308 T CB 0.394 69.262 68.868 0.001 0.000 1.111 308 T HN -0.042 nan 8.240 nan 0.000 0.529 309 D N 0.369 120.720 120.400 -0.081 0.000 3.067 309 D HA -0.129 4.513 4.640 0.004 0.000 0.216 309 D C -0.004 176.200 176.300 -0.159 0.000 1.162 309 D CA 0.591 54.495 54.000 -0.161 0.000 0.960 309 D CB -1.848 38.883 40.800 -0.115 0.000 1.129 309 D HN 0.465 nan 8.370 nan 0.000 0.408 310 V N 1.001 120.844 119.914 -0.118 0.000 2.529 310 V HA 0.123 4.245 4.120 0.004 0.000 0.292 310 V C 0.927 176.930 176.094 -0.152 0.000 1.028 310 V CA 0.013 62.246 62.300 -0.111 0.000 1.074 310 V CB 1.502 33.276 31.823 -0.081 0.000 0.958 310 V HN -0.068 nan 8.190 nan 0.000 0.481 311 V N 7.075 126.902 119.914 -0.145 0.000 2.581 311 V HA 0.568 4.690 4.120 0.004 0.000 0.303 311 V C -0.074 175.931 176.094 -0.148 0.000 1.041 311 V CA -0.549 61.657 62.300 -0.157 0.000 0.907 311 V CB 1.780 33.520 31.823 -0.138 0.000 0.994 311 V HN 0.638 nan 8.190 nan 0.000 0.442 312 L N 2.798 123.903 121.223 -0.196 0.000 2.354 312 L HA 0.708 5.051 4.340 0.004 0.000 0.264 312 L C -0.248 176.592 176.870 -0.050 0.000 1.008 312 L CA -0.486 54.221 54.840 -0.221 0.000 0.819 312 L CB 2.637 44.287 42.059 -0.682 0.000 1.339 312 L HN 0.526 nan 8.230 nan 0.000 0.420 313 T N -0.144 114.505 114.554 0.159 0.000 2.829 313 T HA 0.270 4.623 4.350 0.004 0.000 0.280 313 T C -1.076 173.895 174.700 0.452 0.000 0.999 313 T CA -0.458 61.810 62.100 0.279 0.000 0.983 313 T CB 1.682 70.703 68.868 0.254 0.000 0.968 313 T HN 0.468 nan 8.240 nan 0.000 0.446 314 D N 1.858 122.499 120.400 0.402 0.000 2.344 314 D HA 0.289 4.931 4.640 0.004 0.000 0.239 314 D C 0.688 177.129 176.300 0.235 0.000 1.064 314 D CA -0.406 53.784 54.000 0.317 0.000 0.829 314 D CB 1.743 42.756 40.800 0.354 0.000 1.129 314 D HN 0.649 nan 8.370 nan 0.000 0.506 315 T N 0.971 115.549 114.554 0.040 0.000 2.964 315 T HA -0.040 4.312 4.350 0.004 0.000 0.249 315 T C 1.906 176.417 174.700 -0.316 0.000 1.000 315 T CA -0.196 61.771 62.100 -0.222 0.000 0.992 315 T CB 0.050 68.744 68.868 -0.290 0.000 1.087 315 T HN 0.248 nan 8.240 nan 0.000 0.489 316 L N 3.357 124.470 121.223 -0.185 0.000 2.129 316 L HA -0.158 4.184 4.340 0.004 0.000 0.212 316 L C 2.561 179.189 176.870 -0.403 0.000 1.087 316 L CA 2.078 56.795 54.840 -0.205 0.000 0.757 316 L CB -0.985 41.032 42.059 -0.071 0.000 0.896 316 L HN 0.618 nan 8.230 nan 0.000 0.434 317 H N -1.249 117.412 119.070 -0.682 0.000 2.518 317 H HA -0.145 4.413 4.556 0.004 0.000 0.289 317 H C 1.961 176.933 175.328 -0.593 0.000 1.051 317 H CA 1.487 56.805 56.048 -1.217 0.000 1.280 317 H CB -0.690 28.401 29.762 -1.119 0.000 1.380 317 H HN 0.459 nan 8.280 nan 0.000 0.566 318 L N 0.504 121.122 121.223 -1.008 0.000 2.201 318 L HA -0.105 4.237 4.340 0.004 0.000 0.212 318 L C 2.006 178.654 176.870 -0.370 0.000 1.105 318 L CA 0.965 55.402 54.840 -0.672 0.000 0.775 318 L CB -0.213 41.483 42.059 -0.606 0.000 0.913 318 L HN 0.078 nan 8.230 nan 0.000 0.440 319 K N -0.130 120.077 120.400 -0.321 0.000 2.487 319 K HA 0.083 4.406 4.320 0.004 0.000 0.192 319 K C 0.818 177.339 176.600 -0.131 0.000 1.027 319 K CA 0.109 56.284 56.287 -0.186 0.000 1.054 319 K CB -0.117 32.298 32.500 -0.142 0.000 0.824 319 K HN 0.080 nan 8.250 nan 0.000 0.510 320 S N 1.165 116.763 115.700 -0.170 0.000 2.528 320 S HA 0.120 4.592 4.470 0.004 0.000 0.277 320 S C 1.145 175.717 174.600 -0.047 0.000 1.297 320 S CA -0.052 58.104 58.200 -0.073 0.000 1.052 320 S CB 0.684 63.841 63.200 -0.071 0.000 0.917 320 S HN 0.452 nan 8.310 nan 0.000 0.492 321 T N 3.339 117.885 114.554 -0.013 0.000 2.987 321 T HA 0.320 4.672 4.350 0.004 0.000 0.248 321 T C 0.840 175.541 174.700 0.001 0.000 0.997 321 T CA -0.254 61.839 62.100 -0.011 0.000 1.013 321 T CB -0.380 68.484 68.868 -0.008 0.000 1.077 321 T HN 0.488 nan 8.240 nan 0.000 0.483 322 L N 1.616 122.846 121.223 0.011 0.000 2.474 322 L HA 0.384 4.726 4.340 0.004 0.000 0.259 322 L C 0.555 177.436 176.870 0.018 0.000 1.232 322 L CA -0.461 54.386 54.840 0.012 0.000 0.821 322 L CB 0.276 42.341 42.059 0.009 0.000 1.108 322 L HN 0.272 nan 8.230 nan 0.000 0.495 323 E N -0.665 119.544 120.200 0.014 0.000 2.283 323 E HA 0.129 4.481 4.350 0.004 0.000 0.267 323 E C 0.384 176.998 176.600 0.023 0.000 1.045 323 E CA 0.022 56.432 56.400 0.018 0.000 0.884 323 E CB 1.440 31.148 29.700 0.012 0.000 1.106 323 E HN 0.711 nan 8.360 nan 0.000 0.408 324 T N -1.692 112.880 114.554 0.029 0.000 3.039 324 T HA 0.231 4.584 4.350 0.004 0.000 0.250 324 T C 1.345 176.061 174.700 0.026 0.000 1.052 324 T CA 0.493 62.612 62.100 0.032 0.000 1.125 324 T CB 0.283 69.178 68.868 0.045 0.000 0.908 324 T HN 0.748 nan 8.240 nan 0.000 0.473 325 G N 0.241 109.056 108.800 0.025 0.000 2.231 325 G HA2 -0.180 3.782 3.960 0.004 0.000 0.206 325 G HA3 -0.180 3.782 3.960 0.004 0.000 0.206 325 G C 0.246 175.163 174.900 0.027 0.000 0.996 325 G CA -0.245 44.872 45.100 0.027 0.000 0.645 325 G HN 0.743 nan 8.290 nan 0.000 0.498 326 C N 1.201 120.517 119.300 0.026 0.000 2.325 326 C HA 0.975 5.438 4.460 0.004 0.000 0.370 326 C C 0.982 175.977 174.990 0.009 0.000 1.217 326 C CA 0.530 59.562 59.018 0.023 0.000 2.254 326 C CB 1.119 28.875 27.740 0.027 0.000 2.282 326 C HN 1.016 nan 8.230 nan 0.000 0.564 327 T N -1.735 112.821 114.554 0.002 0.000 2.778 327 T HA 0.396 4.749 4.350 0.004 0.000 0.293 327 T C 0.113 174.785 174.700 -0.045 0.000 1.144 327 T CA -0.427 61.653 62.100 -0.035 0.000 1.010 327 T CB 1.029 69.867 68.868 -0.049 0.000 1.325 327 T HN 0.464 nan 8.240 nan 0.000 0.515 328 E N -0.449 119.673 120.200 -0.131 0.000 2.409 328 E HA 0.054 4.407 4.350 0.004 0.000 0.198 328 E C 1.163 177.774 176.600 0.018 0.000 1.024 328 E CA 1.188 57.523 56.400 -0.107 0.000 0.861 328 E CB -0.372 29.207 29.700 -0.202 0.000 0.788 328 E HN 0.804 nan 8.360 nan 0.000 0.521 329 H N -1.388 117.687 119.070 0.009 0.000 2.827 329 H HA 0.433 4.991 4.556 0.004 0.000 0.269 329 H C 0.036 175.368 175.328 0.007 0.000 1.031 329 H CA -0.313 55.739 56.048 0.007 0.000 1.202 329 H CB 1.426 31.192 29.762 0.008 0.000 1.511 329 H HN 0.004 nan 8.280 nan 0.000 0.517 330 I N 0.490 121.129 120.570 0.114 0.000 2.775 330 I HA 0.234 4.407 4.170 0.004 0.000 0.295 330 I C -1.507 174.637 176.117 0.045 0.000 1.287 330 I CA -0.928 60.415 61.300 0.071 0.000 1.029 330 I CB 2.177 40.217 38.000 0.067 0.000 1.282 330 I HN 0.078 nan 8.210 nan 0.000 0.426 331 C N 7.602 126.923 119.300 0.035 0.000 2.303 331 C HA 0.561 5.023 4.460 0.004 0.000 0.326 331 C C 0.649 175.660 174.990 0.034 0.000 1.285 331 C CA -0.484 58.551 59.018 0.029 0.000 1.675 331 C CB 0.582 28.331 27.740 0.016 0.000 2.289 331 C HN 0.847 nan 8.230 nan 0.000 0.512 332 M N 4.714 124.338 119.600 0.040 0.000 2.673 332 M HA 0.198 4.680 4.480 0.004 0.000 0.334 332 M C 1.803 178.140 176.300 0.062 0.000 1.211 332 M CA 0.030 55.360 55.300 0.050 0.000 0.962 332 M CB 0.218 32.847 32.600 0.048 0.000 1.343 332 M HN 1.000 nan 8.290 nan 0.000 0.511 333 G N 1.038 109.873 108.800 0.059 0.000 2.516 333 G HA2 -0.201 3.761 3.960 0.004 0.000 0.221 333 G HA3 -0.201 3.761 3.960 0.004 0.000 0.221 333 G C 1.313 176.285 174.900 0.119 0.000 1.107 333 G CA 1.429 46.576 45.100 0.078 0.000 0.747 333 G HN 0.579 nan 8.290 nan 0.000 0.567 334 S N -0.519 115.247 115.700 0.111 0.000 2.593 334 S HA 0.408 4.880 4.470 0.004 0.000 0.236 334 S C 0.460 175.149 174.600 0.148 0.000 0.991 334 S CA -0.694 57.593 58.200 0.144 0.000 0.963 334 S CB 0.204 63.470 63.200 0.109 0.000 0.865 334 S HN -0.007 nan 8.310 nan 0.000 0.488 335 I N 2.453 123.102 120.570 0.131 0.000 2.441 335 I HA 0.253 4.425 4.170 0.004 0.000 0.287 335 I C 1.500 177.724 176.117 0.179 0.000 1.049 335 I CA -0.217 61.159 61.300 0.127 0.000 1.381 335 I CB 0.758 38.815 38.000 0.094 0.000 1.409 335 I HN 0.298 nan 8.210 nan 0.000 0.523 336 M N 6.996 126.713 119.600 0.195 0.000 2.065 336 M HA -0.084 4.398 4.480 0.004 0.000 0.259 336 M C 0.373 176.823 176.300 0.250 0.000 1.069 336 M CA 2.200 57.661 55.300 0.269 0.000 1.110 336 M CB 0.024 32.746 32.600 0.203 0.000 1.328 336 M HN 0.482 nan 8.290 nan 0.000 0.405 337 L N 0.399 121.724 121.223 0.170 0.000 2.445 337 L HA 0.437 4.779 4.340 0.004 0.000 0.252 337 L C -2.043 174.898 176.870 0.118 0.000 1.105 337 L CA -1.955 52.992 54.840 0.178 0.000 0.943 337 L CB -0.040 42.089 42.059 0.116 0.000 1.277 337 L HN 0.096 nan 8.230 nan 0.000 0.465 349 R N 1.302 121.802 120.500 -0.001 0.000 2.707 349 R HA 0.594 4.936 4.340 0.004 0.000 0.270 349 R C 0.468 176.779 176.300 0.019 0.000 1.083 349 R CA 0.611 56.716 56.100 0.009 0.000 1.182 349 R CB 1.109 31.416 30.300 0.011 0.000 1.084 349 R HN 0.707 nan 8.270 nan 0.000 0.528 350 T N -2.121 112.449 114.554 0.025 0.000 2.925 350 T HA 0.245 4.597 4.350 0.004 0.000 0.285 350 T C 0.896 175.623 174.700 0.044 0.000 1.021 350 T CA -1.081 61.037 62.100 0.030 0.000 1.042 350 T CB 1.752 70.635 68.868 0.024 0.000 1.037 350 T HN 0.442 nan 8.240 nan 0.000 0.481 351 K N 0.578 121.006 120.400 0.045 0.000 2.144 351 K HA -0.257 4.065 4.320 0.004 0.000 0.209 351 K C 1.703 178.341 176.600 0.065 0.000 1.047 351 K CA 2.153 58.476 56.287 0.059 0.000 0.927 351 K CB -0.380 32.145 32.500 0.041 0.000 0.716 351 K HN 0.800 nan 8.250 nan 0.000 0.454 352 D N 1.242 121.670 120.400 0.047 0.000 2.103 352 D HA -0.212 4.430 4.640 0.004 0.000 0.190 352 D C 2.017 178.352 176.300 0.058 0.000 0.997 352 D CA 1.904 55.931 54.000 0.045 0.000 0.833 352 D CB -0.001 40.817 40.800 0.030 0.000 0.961 352 D HN 0.357 nan 8.370 nan 0.000 0.447 353 Q N -0.671 119.159 119.800 0.051 0.000 2.432 353 Q HA -0.021 4.321 4.340 0.004 0.000 0.205 353 Q C 2.094 178.130 176.000 0.059 0.000 0.945 353 Q CA 0.225 56.057 55.803 0.049 0.000 0.924 353 Q CB -0.105 28.653 28.738 0.033 0.000 1.016 353 Q HN 0.347 nan 8.270 nan 0.000 0.503 354 L N 0.556 121.826 121.223 0.079 0.000 1.993 354 L HA 0.003 4.345 4.340 0.004 0.000 0.206 354 L C 2.178 179.096 176.870 0.081 0.000 1.074 354 L CA 1.561 56.457 54.840 0.094 0.000 0.746 354 L CB -0.983 41.150 42.059 0.123 0.000 0.896 354 L HN 0.158 nan 8.230 nan 0.000 0.435 355 F N 1.923 121.869 119.950 -0.007 0.000 2.120 355 F HA -0.159 4.370 4.527 0.004 0.000 0.300 355 F C -0.579 175.208 175.800 -0.021 0.000 1.095 355 F CA 2.135 60.104 58.000 -0.052 0.000 1.249 355 F CB -1.522 37.441 39.000 -0.061 0.000 0.995 355 F HN 0.220 nan 8.300 nan 0.000 0.480 356 P HA -0.202 nan 4.420 nan 0.000 0.216 356 P C 2.042 179.286 177.300 -0.093 0.000 1.150 356 P CA 1.760 64.848 63.100 -0.020 0.000 0.837 356 P CB -0.260 31.478 31.700 0.063 0.000 0.786 357 L N -0.763 120.428 121.223 -0.053 0.000 2.093 357 L HA -0.088 4.254 4.340 0.004 0.000 0.208 357 L C 2.825 179.684 176.870 -0.018 0.000 1.085 357 L CA 1.370 56.203 54.840 -0.010 0.000 0.755 357 L CB -1.133 40.938 42.059 0.021 0.000 0.904 357 L HN -0.053 nan 8.230 nan 0.000 0.435 358 A N 0.381 123.110 122.820 -0.152 0.000 1.873 358 A HA -0.250 4.072 4.320 0.004 0.000 0.215 358 A C 2.392 179.839 177.584 -0.228 0.000 1.186 358 A CA 1.939 53.858 52.037 -0.196 0.000 0.616 358 A CB -0.428 18.194 19.000 -0.629 0.000 0.823 358 A HN 0.311 nan 8.150 nan 0.000 0.442 359 K N 0.403 120.496 120.400 -0.511 0.000 2.009 359 K HA -0.266 4.056 4.320 0.004 0.000 0.210 359 K C 2.007 178.579 176.600 -0.048 0.000 1.049 359 K CA 2.012 58.103 56.287 -0.327 0.000 0.929 359 K CB -0.296 31.998 32.500 -0.342 0.000 0.714 359 K HN 0.727 nan 8.250 nan 0.000 0.440 360 E N -0.068 120.127 120.200 -0.009 0.000 2.070 360 E HA -0.256 4.096 4.350 0.004 0.000 0.197 360 E C 2.004 178.665 176.600 0.100 0.000 1.004 360 E CA 1.532 57.967 56.400 0.059 0.000 0.805 360 E CB -0.747 28.987 29.700 0.057 0.000 0.744 360 E HN 0.376 nan 8.360 nan 0.000 0.451 361 F N 1.871 121.831 119.950 0.016 0.000 2.075 361 F HA -0.082 4.447 4.527 0.004 0.000 0.297 361 F C 2.002 177.851 175.800 0.083 0.000 1.113 361 F CA 1.457 59.494 58.000 0.062 0.000 1.218 361 F CB -0.239 38.805 39.000 0.073 0.000 0.984 361 F HN -0.057 nan 8.300 nan 0.000 0.472 362 L N -0.056 121.114 121.223 -0.089 0.000 2.083 362 L HA -0.220 4.122 4.340 0.004 0.000 0.209 362 L C 2.147 179.001 176.870 -0.026 0.000 1.083 362 L CA 1.370 56.172 54.840 -0.063 0.000 0.752 362 L CB -0.861 41.280 42.059 0.136 0.000 0.899 362 L HN 0.105 nan 8.230 nan 0.000 0.433 363 D N -0.175 120.261 120.400 0.061 0.000 2.097 363 D HA -0.194 4.448 4.640 0.004 0.000 0.195 363 D C 2.322 178.642 176.300 0.033 0.000 0.989 363 D CA 1.174 55.281 54.000 0.177 0.000 0.827 363 D CB -0.131 40.857 40.800 0.313 0.000 0.966 363 D HN 0.371 nan 8.370 nan 0.000 0.456 364 Q N -0.834 118.914 119.800 -0.087 0.000 2.084 364 Q HA -0.187 4.155 4.340 0.004 0.000 0.202 364 Q C 2.065 177.840 176.000 -0.376 0.000 0.978 364 Q CA 1.082 56.793 55.803 -0.153 0.000 0.844 364 Q CB -0.258 28.436 28.738 -0.073 0.000 0.898 364 Q HN 0.383 nan 8.270 nan 0.000 0.426 365 Y N 0.042 119.856 120.300 -0.810 0.000 2.097 365 Y HA -0.302 4.250 4.550 0.004 0.000 0.282 365 Y C 1.691 177.083 175.900 -0.847 0.000 1.152 365 Y CA 1.603 58.949 58.100 -1.258 0.000 1.136 365 Y CB -0.477 37.182 38.460 -1.335 0.000 0.975 365 Y HN 0.091 nan 8.280 nan 0.000 0.498 366 Y N -0.308 119.562 120.300 -0.715 0.000 2.352 366 Y HA -0.188 4.364 4.550 0.004 0.000 0.292 366 Y C 2.740 178.387 175.900 -0.421 0.000 1.136 366 Y CA 1.606 59.288 58.100 -0.697 0.000 1.227 366 Y CB -0.348 37.556 38.460 -0.926 0.000 0.991 366 Y HN 0.109 nan 8.280 nan 0.000 0.545 367 S N -0.705 114.906 115.700 -0.149 0.000 2.368 367 S HA -0.207 4.266 4.470 0.004 0.000 0.224 367 S C 2.280 176.772 174.600 -0.179 0.000 1.029 367 S CA 1.294 59.450 58.200 -0.074 0.000 0.988 367 S CB -0.623 62.520 63.200 -0.096 0.000 0.838 367 S HN 0.635 nan 8.310 nan 0.000 0.462 368 S N 2.717 118.244 115.700 -0.288 0.000 2.400 368 S HA -0.116 4.356 4.470 0.004 0.000 0.232 368 S C 1.698 176.148 174.600 -0.250 0.000 1.025 368 S CA 1.339 59.408 58.200 -0.217 0.000 0.993 368 S CB -0.901 62.189 63.200 -0.183 0.000 0.808 368 S HN 0.727 nan 8.310 nan 0.000 0.478 369 I N -3.179 117.127 120.570 -0.440 0.000 3.812 369 I HA 0.373 4.545 4.170 0.004 0.000 0.320 369 I C -0.256 175.742 176.117 -0.198 0.000 1.276 369 I CA -0.397 60.689 61.300 -0.357 0.000 1.164 369 I CB -0.184 37.475 38.000 -0.568 0.000 1.009 369 I HN -0.110 nan 8.210 nan 0.000 0.431 370 K N 2.330 122.647 120.400 -0.140 0.000 3.162 370 K HA -0.134 4.188 4.320 0.004 0.000 0.268 370 K C -0.137 176.460 176.600 -0.007 0.000 1.062 370 K CA 0.436 56.693 56.287 -0.049 0.000 0.769 370 K CB -1.518 30.959 32.500 -0.039 0.000 1.274 370 K HN 0.574 nan 8.250 nan 0.000 0.478 371 R N -0.359 120.156 120.500 0.025 0.000 2.582 371 R HA 0.162 4.504 4.340 0.004 0.000 0.453 371 R C 0.013 176.399 176.300 0.144 0.000 0.969 371 R CA -0.494 55.665 56.100 0.098 0.000 1.113 371 R CB -0.063 30.329 30.300 0.153 0.000 1.507 371 R HN 0.153 nan 8.270 nan 0.000 0.587 372 F N 1.416 121.378 119.950 0.020 0.000 2.578 372 F HA 0.269 4.799 4.527 0.004 0.000 0.376 372 F C 1.470 177.367 175.800 0.163 0.000 1.085 372 F CA 1.926 59.976 58.000 0.083 0.000 1.260 372 F CB 0.714 39.727 39.000 0.021 0.000 1.095 372 F HN 0.545 nan 8.300 nan 0.000 0.573 373 G N 3.095 111.691 108.800 -0.341 0.000 2.184 373 G HA2 -0.311 3.651 3.960 0.004 0.000 0.264 373 G HA3 -0.311 3.651 3.960 0.004 0.000 0.264 373 G C 0.395 175.191 174.900 -0.175 0.000 0.975 373 G CA 0.405 45.309 45.100 -0.326 0.000 0.642 373 G HN 1.162 nan 8.290 nan 0.000 0.536 374 S N -0.557 115.084 115.700 -0.098 0.000 2.617 374 S HA 0.460 4.932 4.470 0.004 0.000 0.255 374 S C 1.412 175.932 174.600 -0.135 0.000 1.318 374 S CA 0.681 58.836 58.200 -0.075 0.000 0.978 374 S CB 1.389 64.582 63.200 -0.011 0.000 0.961 374 S HN 0.508 nan 8.310 nan 0.000 0.582 375 K N 0.116 120.462 120.400 -0.090 0.000 2.062 375 K HA 0.004 4.326 4.320 0.004 0.000 0.205 375 K C 2.289 178.823 176.600 -0.109 0.000 1.051 375 K CA 0.973 57.201 56.287 -0.099 0.000 0.941 375 K CB -0.883 31.584 32.500 -0.056 0.000 0.719 375 K HN 0.713 nan 8.250 nan 0.000 0.440 376 A N 0.895 123.675 122.820 -0.067 0.000 1.908 376 A HA -0.256 4.066 4.320 0.004 0.000 0.218 376 A C 2.056 179.493 177.584 -0.244 0.000 1.181 376 A CA 1.898 53.917 52.037 -0.029 0.000 0.627 376 A CB -1.035 18.042 19.000 0.127 0.000 0.818 376 A HN 0.644 nan 8.150 nan 0.000 0.445 377 H N -1.467 117.164 119.070 -0.731 0.000 2.293 377 H HA -0.124 4.434 4.556 0.004 0.000 0.300 377 H C 2.125 177.067 175.328 -0.644 0.000 1.082 377 H CA 1.507 56.750 56.048 -1.342 0.000 1.308 377 H CB -0.089 28.978 29.762 -1.158 0.000 1.375 377 H HN 0.322 nan 8.280 nan 0.000 0.495 378 M N 0.986 120.305 119.600 -0.468 0.000 2.080 378 M HA -0.168 4.314 4.480 0.004 0.000 0.260 378 M C 1.721 177.895 176.300 -0.211 0.000 1.068 378 M CA 1.269 56.338 55.300 -0.386 0.000 1.109 378 M CB -0.844 31.576 32.600 -0.299 0.000 1.342 378 M HN 0.364 nan 8.290 nan 0.000 0.405 379 D N -0.449 119.861 120.400 -0.150 0.000 2.144 379 D HA -0.152 4.491 4.640 0.004 0.000 0.199 379 D C 2.088 178.367 176.300 -0.034 0.000 0.984 379 D CA 1.022 54.977 54.000 -0.075 0.000 0.834 379 D CB -0.324 40.450 40.800 -0.044 0.000 0.955 379 D HN 0.153 nan 8.370 nan 0.000 0.465 380 R N 0.876 121.357 120.500 -0.030 0.000 2.073 380 R HA -0.029 4.313 4.340 0.004 0.000 0.234 380 R C 2.330 178.668 176.300 0.064 0.000 1.134 380 R CA 0.965 57.101 56.100 0.059 0.000 0.952 380 R CB -0.911 29.480 30.300 0.152 0.000 0.850 380 R HN 0.178 nan 8.270 nan 0.000 0.433 381 L N 0.253 121.492 121.223 0.027 0.000 2.013 381 L HA -0.209 4.134 4.340 0.004 0.000 0.212 381 L C 2.491 179.453 176.870 0.153 0.000 1.073 381 L CA 1.946 56.853 54.840 0.111 0.000 0.753 381 L CB -0.629 41.458 42.059 0.047 0.000 0.890 381 L HN 0.266 nan 8.230 nan 0.000 0.432 382 E N 0.521 120.736 120.200 0.025 0.000 2.038 382 E HA -0.297 4.056 4.350 0.004 0.000 0.195 382 E C 2.034 178.636 176.600 0.004 0.000 1.000 382 E CA 1.845 58.233 56.400 -0.021 0.000 0.803 382 E CB -0.127 29.543 29.700 -0.050 0.000 0.750 382 E HN 0.401 nan 8.360 nan 0.000 0.448 383 E N -0.594 119.622 120.200 0.026 0.000 2.058 383 E HA -0.189 4.163 4.350 0.004 0.000 0.194 383 E C 2.031 178.670 176.600 0.064 0.000 0.997 383 E CA 1.673 58.099 56.400 0.042 0.000 0.801 383 E CB 0.013 29.748 29.700 0.057 0.000 0.746 383 E HN 0.213 nan 8.360 nan 0.000 0.450 384 V N 1.480 121.445 119.914 0.084 0.000 2.307 384 V HA -0.276 3.846 4.120 0.004 0.000 0.245 384 V C 2.347 178.503 176.094 0.104 0.000 1.045 384 V CA 2.120 64.445 62.300 0.042 0.000 1.024 384 V CB -0.913 30.831 31.823 -0.132 0.000 0.651 384 V HN 0.427 nan 8.190 nan 0.000 0.449 385 N N 0.041 118.865 118.700 0.207 0.000 2.036 385 N HA -0.270 4.473 4.740 0.004 0.000 0.195 385 N C 1.959 177.411 175.510 -0.096 0.000 1.037 385 N CA 1.773 54.763 53.050 -0.101 0.000 0.855 385 N CB -0.052 38.089 38.487 -0.577 0.000 1.033 385 N HN 0.477 nan 8.380 nan 0.000 0.423 386 K N 0.715 121.076 120.400 -0.065 0.000 2.009 386 K HA -0.206 4.116 4.320 0.004 0.000 0.210 386 K C 2.044 178.644 176.600 0.001 0.000 1.049 386 K CA 1.405 57.665 56.287 -0.044 0.000 0.929 386 K CB -0.228 32.255 32.500 -0.029 0.000 0.714 386 K HN 0.322 nan 8.250 nan 0.000 0.440 387 E N 1.032 121.255 120.200 0.038 0.000 2.130 387 E HA -0.217 4.135 4.350 0.004 0.000 0.196 387 E C 1.970 178.622 176.600 0.086 0.000 0.998 387 E CA 1.125 57.568 56.400 0.073 0.000 0.806 387 E CB -0.012 29.759 29.700 0.119 0.000 0.738 387 E HN 0.270 nan 8.360 nan 0.000 0.459 388 I N 1.318 121.942 120.570 0.091 0.000 2.202 388 I HA -0.277 3.895 4.170 0.004 0.000 0.242 388 I C 2.634 178.785 176.117 0.057 0.000 1.091 388 I CA 1.684 63.048 61.300 0.107 0.000 1.368 388 I CB -0.518 37.564 38.000 0.136 0.000 1.058 388 I HN 0.289 nan 8.210 nan 0.000 0.410 389 E N 0.345 120.553 120.200 0.014 0.000 2.150 389 E HA -0.228 4.124 4.350 0.004 0.000 0.193 389 E C 2.146 178.750 176.600 0.006 0.000 0.985 389 E CA 1.596 57.993 56.400 -0.005 0.000 0.814 389 E CB -0.281 29.395 29.700 -0.041 0.000 0.752 389 E HN 0.313 nan 8.360 nan 0.000 0.466 390 S N 0.340 116.047 115.700 0.013 0.000 2.387 390 S HA -0.086 4.386 4.470 0.004 0.000 0.226 390 S C 2.011 176.626 174.600 0.024 0.000 1.026 390 S CA 1.675 59.885 58.200 0.016 0.000 0.972 390 S CB -0.206 63.005 63.200 0.018 0.000 0.814 390 S HN 0.574 nan 8.310 nan 0.000 0.477 391 T N -3.671 110.906 114.554 0.039 0.000 3.058 391 T HA 0.398 4.751 4.350 0.004 0.000 0.278 391 T C 0.657 175.382 174.700 0.042 0.000 0.974 391 T CA 0.756 62.879 62.100 0.038 0.000 0.893 391 T CB 0.071 68.967 68.868 0.047 0.000 1.138 391 T HN 0.223 nan 8.240 nan 0.000 0.529 392 S N -0.439 115.292 115.700 0.052 0.000 2.929 392 S HA -0.163 4.310 4.470 0.004 0.000 0.271 392 S C 0.352 175.002 174.600 0.083 0.000 1.295 392 S CA 1.642 59.876 58.200 0.056 0.000 1.277 392 S CB -1.882 61.338 63.200 0.034 0.000 1.557 392 S HN 1.021 nan 8.310 nan 0.000 0.666 393 T N -0.923 113.696 114.554 0.109 0.000 2.598 393 T HA 0.710 5.062 4.350 0.004 0.000 0.289 393 T C -2.069 172.794 174.700 0.271 0.000 1.056 393 T CA 0.063 62.253 62.100 0.151 0.000 1.088 393 T CB 1.544 70.434 68.868 0.036 0.000 1.519 393 T HN 0.826 nan 8.240 nan 0.000 0.488 394 Y N -0.475 119.832 120.300 0.011 0.000 2.620 394 Y HA 0.706 5.258 4.550 0.004 0.000 0.331 394 Y C -1.612 174.302 175.900 0.022 0.000 1.173 394 Y CA -1.249 56.869 58.100 0.030 0.000 1.076 394 Y CB 0.830 39.325 38.460 0.059 0.000 1.336 394 Y HN 0.387 nan 8.280 nan 0.000 0.459 395 Q N 3.098 122.908 119.800 0.018 0.000 2.245 395 Q HA 0.504 4.846 4.340 0.004 0.000 0.256 395 Q C -0.780 175.223 176.000 0.005 0.000 0.942 395 Q CA -0.790 54.976 55.803 -0.063 0.000 0.896 395 Q CB 2.640 31.388 28.738 0.016 0.000 1.272 395 Q HN 0.833 nan 8.270 nan 0.000 0.442 396 L N 1.994 123.185 121.223 -0.052 0.000 2.395 396 L HA 0.267 4.609 4.340 0.004 0.000 0.269 396 L C 0.730 177.617 176.870 0.028 0.000 1.133 396 L CA -0.576 54.279 54.840 0.025 0.000 0.812 396 L CB 0.438 42.486 42.059 -0.018 0.000 1.125 396 L HN 0.210 nan 8.230 nan 0.000 0.452 397 K N 1.240 121.658 120.400 0.029 0.000 2.168 397 K HA 0.081 4.403 4.320 0.004 0.000 0.258 397 K C 0.397 176.977 176.600 -0.034 0.000 1.010 397 K CA -0.396 55.893 56.287 0.003 0.000 0.929 397 K CB 0.761 33.259 32.500 -0.003 0.000 0.998 397 K HN 0.437 nan 8.250 nan 0.000 0.479 398 D N 0.616 121.000 120.400 -0.027 0.000 2.116 398 D HA -0.172 4.470 4.640 0.004 0.000 0.193 398 D C 1.667 177.942 176.300 -0.042 0.000 0.998 398 D CA 2.253 56.230 54.000 -0.039 0.000 0.836 398 D CB -0.258 40.528 40.800 -0.023 0.000 0.951 398 D HN 0.750 nan 8.370 nan 0.000 0.449 399 T N -1.158 113.374 114.554 -0.038 0.000 2.720 399 T HA -0.165 4.188 4.350 0.004 0.000 0.268 399 T C 1.803 176.446 174.700 -0.094 0.000 1.037 399 T CA 1.292 63.382 62.100 -0.018 0.000 1.144 399 T CB -0.437 68.448 68.868 0.027 0.000 0.864 399 T HN 0.220 nan 8.240 nan 0.000 0.444 400 E N 0.775 120.811 120.200 -0.273 0.000 2.072 400 E HA 0.006 4.358 4.350 0.004 0.000 0.191 400 E C 2.104 178.752 176.600 0.079 0.000 0.985 400 E CA 0.917 57.153 56.400 -0.275 0.000 0.801 400 E CB -0.295 29.297 29.700 -0.180 0.000 0.750 400 E HN 0.313 nan 8.360 nan 0.000 0.452 401 L N 1.104 122.313 121.223 -0.024 0.000 2.017 401 L HA -0.177 4.165 4.340 0.004 0.000 0.208 401 L C 2.071 178.914 176.870 -0.045 0.000 1.073 401 L CA 1.560 56.342 54.840 -0.097 0.000 0.745 401 L CB -0.240 41.716 42.059 -0.172 0.000 0.894 401 L HN 0.123 nan 8.230 nan 0.000 0.432 402 I N -1.685 118.884 120.570 -0.001 0.000 2.163 402 I HA -0.370 3.802 4.170 0.004 0.000 0.243 402 I C 2.416 178.620 176.117 0.146 0.000 1.085 402 I CA 1.900 63.220 61.300 0.034 0.000 1.347 402 I CB -0.581 37.441 38.000 0.038 0.000 1.044 402 I HN 0.364 nan 8.210 nan 0.000 0.408 403 Y N 1.767 122.148 120.300 0.134 0.000 2.128 403 Y HA -0.233 4.319 4.550 0.004 0.000 0.284 403 Y C 2.413 178.519 175.900 0.343 0.000 1.154 403 Y CA 1.769 60.037 58.100 0.281 0.000 1.149 403 Y CB -0.881 37.742 38.460 0.272 0.000 0.976 403 Y HN 0.094 nan 8.280 nan 0.000 0.505 404 G N -0.247 108.733 108.800 0.300 0.000 2.418 404 G HA2 -0.269 3.693 3.960 0.004 0.000 0.217 404 G HA3 -0.269 3.693 3.960 0.004 0.000 0.217 404 G C 1.805 176.675 174.900 -0.050 0.000 1.158 404 G CA 1.075 46.251 45.100 0.126 0.000 0.771 404 G HN 0.636 nan 8.290 nan 0.000 0.545 405 A N 0.714 123.499 122.820 -0.058 0.000 1.898 405 A HA 0.026 4.348 4.320 0.004 0.000 0.216 405 A C 2.305 179.929 177.584 0.067 0.000 1.181 405 A CA 1.919 53.919 52.037 -0.062 0.000 0.620 405 A CB -0.338 18.633 19.000 -0.049 0.000 0.819 405 A HN 0.370 nan 8.150 nan 0.000 0.442 406 K N -1.323 119.154 120.400 0.128 0.000 2.057 406 K HA -0.171 4.151 4.320 0.004 0.000 0.207 406 K C 1.935 178.567 176.600 0.053 0.000 1.049 406 K CA 1.764 58.200 56.287 0.249 0.000 0.931 406 K CB -0.304 32.382 32.500 0.309 0.000 0.714 406 K HN 0.639 nan 8.250 nan 0.000 0.440 407 H N -0.121 118.861 119.070 -0.146 0.000 2.462 407 H HA 0.038 4.596 4.556 0.004 0.000 0.292 407 H C 1.865 177.054 175.328 -0.232 0.000 1.049 407 H CA 1.127 56.979 56.048 -0.326 0.000 1.334 407 H CB -0.063 29.425 29.762 -0.456 0.000 1.404 407 H HN 0.252 nan 8.280 nan 0.000 0.544 408 A N 0.425 123.155 122.820 -0.150 0.000 1.902 408 A HA -0.207 4.115 4.320 0.004 0.000 0.217 408 A C 2.049 179.625 177.584 -0.015 0.000 1.181 408 A CA 1.488 53.336 52.037 -0.315 0.000 0.623 408 A CB -0.937 17.524 19.000 -0.898 0.000 0.818 408 A HN 0.598 nan 8.150 nan 0.000 0.443 409 W N 0.888 122.161 121.300 -0.045 0.000 2.379 409 W HA -0.104 4.558 4.660 0.004 0.000 0.307 409 W C 2.353 178.794 176.519 -0.130 0.000 1.200 409 W CA 1.485 58.838 57.345 0.013 0.000 1.297 409 W CB -0.707 28.762 29.460 0.015 0.000 1.140 409 W HN 0.368 nan 8.180 nan 0.000 0.507 410 R N 0.359 120.708 120.500 -0.251 0.000 2.127 410 R HA -0.181 4.162 4.340 0.004 0.000 0.238 410 R C 1.515 177.592 176.300 -0.371 0.000 1.134 410 R CA 1.803 57.498 56.100 -0.675 0.000 0.975 410 R CB -0.507 28.896 30.300 -1.494 0.000 0.865 410 R HN 0.086 nan 8.270 nan 0.000 0.447 411 N N 0.307 118.868 118.700 -0.231 0.000 2.412 411 N HA 0.016 4.758 4.740 0.004 0.000 0.184 411 N C -0.335 175.126 175.510 -0.082 0.000 1.101 411 N CA 0.624 53.586 53.050 -0.146 0.000 0.881 411 N CB 0.484 38.902 38.487 -0.115 0.000 0.969 411 N HN 0.154 nan 8.380 nan 0.000 0.459 412 A N 1.206 124.022 122.820 -0.007 0.000 2.639 412 A HA 0.138 4.460 4.320 0.004 0.000 0.295 412 A C 1.457 179.022 177.584 -0.032 0.000 1.443 412 A CA -0.124 51.920 52.037 0.012 0.000 1.117 412 A CB -0.320 18.749 19.000 0.116 0.000 1.098 412 A HN 0.288 nan 8.150 nan 0.000 0.552 413 S N 2.612 118.255 115.700 -0.095 0.000 2.442 413 S HA -0.175 4.297 4.470 0.004 0.000 0.236 413 S C 1.484 176.024 174.600 -0.100 0.000 1.007 413 S CA 1.191 59.334 58.200 -0.096 0.000 0.965 413 S CB -0.218 62.894 63.200 -0.147 0.000 0.773 413 S HN 0.758 nan 8.310 nan 0.000 0.504 414 R N -0.347 120.058 120.500 -0.158 0.000 2.310 414 R HA 0.256 4.599 4.340 0.004 0.000 0.202 414 R C 0.159 176.439 176.300 -0.033 0.000 0.933 414 R CA 0.023 56.033 56.100 -0.150 0.000 1.054 414 R CB -0.173 29.836 30.300 -0.484 0.000 0.985 414 R HN 0.436 nan 8.270 nan 0.000 0.489 415 C N 0.443 119.723 119.300 -0.034 0.000 2.285 415 C HA 0.232 4.694 4.460 0.004 0.000 0.335 415 C C 1.861 176.806 174.990 -0.074 0.000 1.267 415 C CA -0.682 58.345 59.018 0.015 0.000 1.762 415 C CB 0.689 28.503 27.740 0.124 0.000 2.365 415 C HN 0.267 nan 8.230 nan 0.000 0.527 416 V N 5.928 125.761 119.914 -0.134 0.000 3.306 416 V HA 0.203 4.325 4.120 0.004 0.000 0.264 416 V C 1.812 177.945 176.094 0.065 0.000 1.149 416 V CA 2.113 64.252 62.300 -0.268 0.000 1.143 416 V CB -0.090 31.596 31.823 -0.228 0.000 0.767 416 V HN 1.078 nan 8.190 nan 0.000 0.476 417 G N -0.678 108.180 108.800 0.097 0.000 3.314 417 G HA2 0.026 3.988 3.960 0.004 0.000 0.238 417 G HA3 0.026 3.988 3.960 0.004 0.000 0.238 417 G C 1.275 176.226 174.900 0.084 0.000 1.184 417 G CA -0.297 44.873 45.100 0.115 0.000 0.806 417 G HN 0.436 nan 8.290 nan 0.000 0.536 418 R N -0.170 120.330 120.500 -0.000 0.000 2.293 418 R HA 0.081 4.423 4.340 0.004 0.000 0.219 418 R C 2.059 177.901 176.300 -0.764 0.000 1.091 418 R CA 0.242 56.084 56.100 -0.429 0.000 1.004 418 R CB -0.210 29.899 30.300 -0.318 0.000 0.865 418 R HN 0.452 nan 8.270 nan 0.000 0.469 419 I N 1.131 121.343 120.570 -0.597 0.000 2.657 419 I HA -0.272 3.901 4.170 0.004 0.000 0.261 419 I C 1.123 177.082 176.117 -0.262 0.000 1.212 419 I CA 1.340 62.402 61.300 -0.396 0.000 1.453 419 I CB 0.153 38.120 38.000 -0.056 0.000 1.092 419 I HN 0.215 nan 8.210 nan 0.000 0.452 420 Q N 0.351 119.951 119.800 -0.334 0.000 2.360 420 Q HA -0.089 4.254 4.340 0.004 0.000 0.202 420 Q C 1.614 177.126 176.000 -0.813 0.000 0.915 420 Q CA 0.374 55.972 55.803 -0.342 0.000 0.943 420 Q CB -0.298 28.409 28.738 -0.052 0.000 1.064 420 Q HN 0.789 nan 8.270 nan 0.000 0.511 421 W N 1.682 122.166 121.300 -1.358 0.000 2.305 421 W HA -0.268 4.394 4.660 0.004 0.000 0.308 421 W C 1.394 177.515 176.519 -0.663 0.000 1.226 421 W CA 1.706 58.068 57.345 -1.639 0.000 1.253 421 W CB -1.342 27.374 29.460 -1.240 0.000 1.146 421 W HN 0.194 nan 8.180 nan 0.000 0.507 422 S N 0.990 115.760 115.700 -1.550 0.000 2.481 422 S HA -0.088 4.384 4.470 0.004 0.000 0.231 422 S C 1.443 175.728 174.600 -0.525 0.000 0.996 422 S CA 1.098 58.513 58.200 -1.309 0.000 0.942 422 S CB -0.497 61.835 63.200 -1.447 0.000 0.768 422 S HN 0.374 nan 8.310 nan 0.000 0.520 423 K N 0.724 120.925 120.400 -0.331 0.000 2.437 423 K HA 0.329 4.651 4.320 0.004 0.000 0.198 423 K C -0.126 176.512 176.600 0.064 0.000 1.024 423 K CA -0.377 55.854 56.287 -0.093 0.000 1.148 423 K CB -0.032 32.456 32.500 -0.021 0.000 0.860 423 K HN 0.286 nan 8.250 nan 0.000 0.515 424 L N 1.917 123.230 121.223 0.149 0.000 2.540 424 L HA -0.022 4.321 4.340 0.004 0.000 0.276 424 L C -0.130 176.743 176.870 0.004 0.000 1.212 424 L CA 0.464 55.431 54.840 0.212 0.000 0.893 424 L CB 0.429 42.689 42.059 0.335 0.000 1.138 424 L HN 0.062 nan 8.230 nan 0.000 0.491 425 Q N 3.856 123.605 119.800 -0.085 0.000 2.322 425 Q HA 0.435 4.777 4.340 0.004 0.000 0.256 425 Q C -1.415 174.252 176.000 -0.555 0.000 0.960 425 Q CA -0.293 55.303 55.803 -0.344 0.000 0.934 425 Q CB 1.057 29.550 28.738 -0.409 0.000 1.200 425 Q HN 0.524 nan 8.270 nan 0.000 0.435 426 V N 5.837 125.444 119.914 -0.512 0.000 2.383 426 V HA 0.418 4.540 4.120 0.004 0.000 0.275 426 V C -0.601 175.153 176.094 -0.567 0.000 1.036 426 V CA -0.498 61.542 62.300 -0.434 0.000 0.889 426 V CB 0.322 32.011 31.823 -0.222 0.000 0.985 426 V HN 0.631 nan 8.190 nan 0.000 0.459 427 F N 2.638 122.458 119.950 -0.217 0.000 2.411 427 F HA 0.394 4.924 4.527 0.004 0.000 0.352 427 F C 0.381 176.019 175.800 -0.271 0.000 1.123 427 F CA -1.182 56.685 58.000 -0.222 0.000 1.044 427 F CB 1.254 40.127 39.000 -0.211 0.000 1.135 427 F HN 0.437 nan 8.300 nan 0.000 0.461 428 D N 3.162 123.533 120.400 -0.048 0.000 2.380 428 D HA 0.399 5.041 4.640 0.004 0.000 0.230 428 D C 0.007 176.130 176.300 -0.295 0.000 1.154 428 D CA 0.025 53.917 54.000 -0.180 0.000 0.859 428 D CB 1.188 41.922 40.800 -0.111 0.000 1.045 428 D HN 0.603 nan 8.370 nan 0.000 0.495 429 A N 4.614 127.077 122.820 -0.595 0.000 2.713 429 A HA 0.177 4.499 4.320 0.004 0.000 0.296 429 A C 1.553 178.818 177.584 -0.532 0.000 1.255 429 A CA -0.410 51.022 52.037 -1.009 0.000 0.955 429 A CB -0.025 17.803 19.000 -1.953 0.000 1.149 429 A HN 0.549 nan 8.150 nan 0.000 0.538 430 R N 0.523 120.847 120.500 -0.292 0.000 2.280 430 R HA -0.079 4.264 4.340 0.004 0.000 0.207 430 R C 0.779 177.020 176.300 -0.099 0.000 1.043 430 R CA 1.204 57.204 56.100 -0.167 0.000 1.006 430 R CB 0.075 30.328 30.300 -0.079 0.000 0.885 430 R HN 0.675 nan 8.270 nan 0.000 0.467 431 D N -0.658 119.713 120.400 -0.049 0.000 2.339 431 D HA -0.061 4.581 4.640 0.004 0.000 0.217 431 D C 0.264 176.630 176.300 0.111 0.000 1.050 431 D CA -0.228 53.799 54.000 0.045 0.000 0.856 431 D CB -0.512 40.338 40.800 0.083 0.000 0.922 431 D HN -0.015 nan 8.370 nan 0.000 0.518 432 C N 1.579 120.936 119.300 0.095 0.000 2.653 432 C HA 0.383 4.845 4.460 0.004 0.000 0.421 432 C C 1.929 177.092 174.990 0.288 0.000 1.334 432 C CA 0.817 59.984 59.018 0.247 0.000 1.885 432 C CB -0.132 27.797 27.740 0.314 0.000 2.645 432 C HN 0.566 nan 8.230 nan 0.000 0.601 433 T N 0.554 115.320 114.554 0.353 0.000 2.954 433 T HA 0.249 4.601 4.350 0.004 0.000 0.252 433 T C 0.419 175.313 174.700 0.323 0.000 0.983 433 T CA 0.633 62.964 62.100 0.385 0.000 0.941 433 T CB -0.088 68.922 68.868 0.238 0.000 1.141 433 T HN 0.844 nan 8.240 nan 0.000 0.500 434 T N -1.665 113.058 114.554 0.283 0.000 2.887 434 T HA 0.810 5.162 4.350 0.004 0.000 0.292 434 T C 1.446 176.260 174.700 0.191 0.000 1.087 434 T CA -0.246 61.975 62.100 0.202 0.000 1.009 434 T CB 1.504 70.494 68.868 0.203 0.000 1.203 434 T HN 0.090 nan 8.240 nan 0.000 0.518 435 A N -0.002 122.909 122.820 0.152 0.000 1.933 435 A HA -0.055 4.267 4.320 0.004 0.000 0.218 435 A C 1.983 179.542 177.584 -0.041 0.000 1.175 435 A CA 1.795 53.889 52.037 0.094 0.000 0.628 435 A CB -1.432 17.690 19.000 0.204 0.000 0.814 435 A HN 1.001 nan 8.150 nan 0.000 0.444 436 H N -0.900 118.223 119.070 0.089 0.000 2.423 436 H HA 0.024 4.583 4.556 0.004 0.000 0.297 436 H C 2.343 177.678 175.328 0.012 0.000 1.075 436 H CA 1.418 57.466 56.048 -0.001 0.000 1.342 436 H CB -0.168 29.703 29.762 0.181 0.000 1.395 436 H HN 0.487 nan 8.280 nan 0.000 0.530 437 G N -0.139 108.790 108.800 0.215 0.000 2.408 437 G HA2 -0.220 3.743 3.960 0.004 0.000 0.217 437 G HA3 -0.220 3.743 3.960 0.004 0.000 0.217 437 G C 1.585 176.657 174.900 0.287 0.000 1.150 437 G CA 0.735 45.972 45.100 0.229 0.000 0.776 437 G HN 0.281 nan 8.290 nan 0.000 0.542 438 M N -0.450 119.254 119.600 0.173 0.000 2.117 438 M HA 0.066 4.549 4.480 0.004 0.000 0.262 438 M C 2.295 178.638 176.300 0.072 0.000 1.065 438 M CA 1.166 56.514 55.300 0.080 0.000 1.114 438 M CB -0.395 32.018 32.600 -0.311 0.000 1.361 438 M HN 0.292 nan 8.290 nan 0.000 0.408 439 F N 1.349 121.093 119.950 -0.344 0.000 2.126 439 F HA -0.291 4.238 4.527 0.004 0.000 0.299 439 F C 2.083 177.776 175.800 -0.178 0.000 1.096 439 F CA 1.979 59.707 58.000 -0.454 0.000 1.255 439 F CB -0.226 38.106 39.000 -1.113 0.000 0.997 439 F HN 0.173 nan 8.300 nan 0.000 0.479 440 N N -0.587 117.963 118.700 -0.249 0.000 2.106 440 N HA -0.235 4.507 4.740 0.004 0.000 0.188 440 N C 1.791 177.135 175.510 -0.276 0.000 1.029 440 N CA 1.926 54.782 53.050 -0.322 0.000 0.848 440 N CB -0.660 37.711 38.487 -0.193 0.000 1.007 440 N HN 0.453 nan 8.380 nan 0.000 0.423 441 Y N 0.612 120.869 120.300 -0.071 0.000 2.145 441 Y HA -0.083 4.469 4.550 0.004 0.000 0.286 441 Y C 2.164 178.014 175.900 -0.084 0.000 1.145 441 Y CA 1.289 59.355 58.100 -0.057 0.000 1.148 441 Y CB -0.143 38.370 38.460 0.089 0.000 0.981 441 Y HN 0.116 nan 8.280 nan 0.000 0.507 442 I N -1.517 119.134 120.570 0.135 0.000 2.226 442 I HA -0.368 3.804 4.170 0.004 0.000 0.245 442 I C 2.342 178.394 176.117 -0.109 0.000 1.100 442 I CA 0.994 62.309 61.300 0.026 0.000 1.374 442 I CB -0.675 37.334 38.000 0.014 0.000 1.057 442 I HN 0.337 nan 8.210 nan 0.000 0.413 443 C N 1.056 120.180 119.300 -0.294 0.000 2.413 443 C HA -0.148 4.314 4.460 0.004 0.000 0.276 443 C C 2.631 177.521 174.990 -0.166 0.000 1.236 443 C CA 0.985 59.819 59.018 -0.305 0.000 1.735 443 C CB -1.392 26.033 27.740 -0.524 0.000 2.031 443 C HN 0.560 nan 8.230 nan 0.000 0.474 444 N N -0.297 118.290 118.700 -0.190 0.000 2.244 444 N HA -0.129 4.613 4.740 0.004 0.000 0.183 444 N C 1.425 176.849 175.510 -0.143 0.000 1.016 444 N CA 1.262 54.196 53.050 -0.192 0.000 0.866 444 N CB -0.784 37.515 38.487 -0.312 0.000 0.980 444 N HN 0.772 nan 8.380 nan 0.000 0.430 445 H N 0.191 119.135 119.070 -0.210 0.000 2.326 445 H HA 0.043 4.601 4.556 0.004 0.000 0.301 445 H C 1.763 177.127 175.328 0.060 0.000 1.081 445 H CA 1.121 57.120 56.048 -0.082 0.000 1.334 445 H CB 0.223 29.982 29.762 -0.005 0.000 1.385 445 H HN -0.114 nan 8.280 nan 0.000 0.504 446 V N 0.980 121.025 119.914 0.220 0.000 2.407 446 V HA -0.214 3.908 4.120 0.004 0.000 0.248 446 V C 2.436 178.602 176.094 0.121 0.000 1.055 446 V CA 2.094 64.484 62.300 0.150 0.000 1.049 446 V CB -0.435 31.398 31.823 0.017 0.000 0.662 446 V HN 0.395 nan 8.190 nan 0.000 0.455 447 K N -0.926 119.520 120.400 0.076 0.000 2.062 447 K HA -0.193 4.129 4.320 0.004 0.000 0.205 447 K C 2.256 178.908 176.600 0.086 0.000 1.051 447 K CA 1.524 57.843 56.287 0.054 0.000 0.941 447 K CB -0.290 32.220 32.500 0.016 0.000 0.719 447 K HN 0.496 nan 8.250 nan 0.000 0.440 448 Y N 0.885 121.201 120.300 0.026 0.000 2.097 448 Y HA -0.242 4.310 4.550 0.004 0.000 0.282 448 Y C 1.971 177.940 175.900 0.114 0.000 1.152 448 Y CA 1.914 60.059 58.100 0.075 0.000 1.136 448 Y CB -0.480 38.055 38.460 0.125 0.000 0.975 448 Y HN 0.135 nan 8.280 nan 0.000 0.498 449 A N -0.832 122.122 122.820 0.224 0.000 1.930 449 A HA -0.150 4.172 4.320 0.004 0.000 0.217 449 A C 2.210 179.837 177.584 0.073 0.000 1.175 449 A CA 2.157 54.291 52.037 0.161 0.000 0.627 449 A CB -1.295 17.904 19.000 0.331 0.000 0.815 449 A HN 0.528 nan 8.150 nan 0.000 0.443 450 T N -0.160 114.442 114.554 0.079 0.000 2.737 450 T HA -0.121 4.231 4.350 0.004 0.000 0.265 450 T C 1.091 175.789 174.700 -0.003 0.000 1.038 450 T CA 1.311 63.446 62.100 0.058 0.000 1.144 450 T CB -0.433 68.469 68.868 0.057 0.000 0.866 450 T HN 0.639 nan 8.240 nan 0.000 0.434 451 N N 1.160 119.829 118.700 -0.051 0.000 2.707 451 N HA -0.222 4.521 4.740 0.004 0.000 0.253 451 N C -0.294 175.185 175.510 -0.052 0.000 0.998 451 N CA 0.656 53.654 53.050 -0.087 0.000 0.751 451 N CB -1.514 36.879 38.487 -0.157 0.000 0.920 451 N HN 0.553 nan 8.380 nan 0.000 0.539 452 K N -2.038 118.344 120.400 -0.030 0.000 3.016 452 K HA -0.240 4.082 4.320 0.004 0.000 0.262 452 K C 1.057 177.637 176.600 -0.033 0.000 1.043 452 K CA 1.087 57.358 56.287 -0.028 0.000 0.761 452 K CB -1.643 30.839 32.500 -0.030 0.000 1.230 452 K HN 0.931 nan 8.250 nan 0.000 0.485 453 G N 0.255 109.041 108.800 -0.024 0.000 2.238 453 G HA2 -0.319 3.643 3.960 0.004 0.000 0.217 453 G HA3 -0.319 3.643 3.960 0.004 0.000 0.217 453 G C -0.136 174.743 174.900 -0.034 0.000 0.996 453 G CA 0.097 45.181 45.100 -0.027 0.000 0.632 453 G HN 0.480 nan 8.290 nan 0.000 0.503 454 N N 1.154 119.823 118.700 -0.051 0.000 3.083 454 N HA 0.440 5.182 4.740 0.004 0.000 0.260 454 N C 0.206 175.677 175.510 -0.064 0.000 1.163 454 N CA -0.680 52.321 53.050 -0.082 0.000 1.060 454 N CB -0.056 38.381 38.487 -0.084 0.000 1.345 454 N HN 0.137 nan 8.380 nan 0.000 0.515 455 L N 2.311 123.522 121.223 -0.020 0.000 2.543 455 L HA 0.048 4.391 4.340 0.004 0.000 0.285 455 L C 0.670 177.643 176.870 0.173 0.000 1.236 455 L CA 1.041 55.946 54.840 0.108 0.000 0.871 455 L CB 0.236 42.463 42.059 0.280 0.000 1.121 455 L HN 0.383 nan 8.230 nan 0.000 0.501 456 R N 1.033 121.648 120.500 0.191 0.000 2.561 456 R HA 0.432 4.775 4.340 0.004 0.000 0.297 456 R C -0.488 175.984 176.300 0.287 0.000 0.969 456 R CA -0.660 55.577 56.100 0.228 0.000 0.879 456 R CB 1.805 32.092 30.300 -0.021 0.000 1.178 456 R HN 0.752 nan 8.270 nan 0.000 0.445 457 S N 1.591 117.472 115.700 0.301 0.000 2.572 457 S HA 0.610 5.083 4.470 0.004 0.000 0.279 457 S C 0.025 174.692 174.600 0.111 0.000 1.341 457 S CA -0.324 57.948 58.200 0.120 0.000 1.043 457 S CB 1.393 64.618 63.200 0.040 0.000 0.887 457 S HN 0.746 nan 8.310 nan 0.000 0.516 458 A N 2.283 125.118 122.820 0.024 0.000 2.601 458 A HA 0.784 5.107 4.320 0.004 0.000 0.291 458 A C -1.218 176.360 177.584 -0.010 0.000 1.075 458 A CA -0.804 51.180 52.037 -0.089 0.000 0.671 458 A CB 1.010 19.918 19.000 -0.154 0.000 1.277 458 A HN 1.402 nan 8.150 nan 0.000 0.417 459 I N 0.219 120.768 120.570 -0.034 0.000 2.752 459 I HA 0.642 4.814 4.170 0.004 0.000 0.295 459 I C -1.271 174.926 176.117 0.134 0.000 1.219 459 I CA -0.098 61.315 61.300 0.190 0.000 1.030 459 I CB 2.393 40.470 38.000 0.129 0.000 1.259 459 I HN 0.625 nan 8.210 nan 0.000 0.423 460 T N 7.794 122.481 114.554 0.222 0.000 2.792 460 T HA 0.590 4.942 4.350 0.004 0.000 0.280 460 T C -0.435 174.096 174.700 -0.280 0.000 0.990 460 T CA -0.241 61.850 62.100 -0.014 0.000 0.960 460 T CB 1.033 69.909 68.868 0.013 0.000 0.939 460 T HN 0.311 nan 8.240 nan 0.000 0.439 461 I N 3.986 124.292 120.570 -0.440 0.000 2.382 461 I HA 0.407 4.579 4.170 0.004 0.000 0.285 461 I C -0.511 175.288 176.117 -0.531 0.000 1.007 461 I CA -0.684 60.368 61.300 -0.415 0.000 1.142 461 I CB 0.736 38.469 38.000 -0.445 0.000 1.289 461 I HN 0.464 nan 8.210 nan 0.000 0.453 462 F N 6.515 126.379 119.950 -0.144 0.000 2.368 462 F HA 0.423 4.953 4.527 0.004 0.000 0.315 462 F C -1.843 173.823 175.800 -0.224 0.000 1.145 462 F CA -2.287 55.544 58.000 -0.282 0.000 1.095 462 F CB -0.149 38.704 39.000 -0.246 0.000 1.286 462 F HN 0.226 nan 8.300 nan 0.000 0.530 463 P HA -0.038 nan 4.420 nan 0.000 0.263 463 P C -0.917 176.341 177.300 -0.071 0.000 1.175 463 P CA -0.033 62.906 63.100 -0.267 0.000 0.761 463 P CB 0.183 31.535 31.700 -0.579 0.000 0.794 464 Q N 3.343 123.054 119.800 -0.148 0.000 2.492 464 Q HA 0.100 4.442 4.340 0.004 0.000 0.238 464 Q C 0.181 176.065 176.000 -0.193 0.000 1.045 464 Q CA -0.473 55.030 55.803 -0.500 0.000 0.934 464 Q CB 0.719 28.878 28.738 -0.966 0.000 1.276 464 Q HN 0.347 nan 8.270 nan 0.000 0.521 465 R N 0.272 120.652 120.500 -0.201 0.000 2.643 465 R HA 0.050 4.392 4.340 0.004 0.000 0.270 465 R C 0.207 176.466 176.300 -0.068 0.000 1.061 465 R CA 0.885 56.951 56.100 -0.057 0.000 1.107 465 R CB 0.613 30.877 30.300 -0.061 0.000 0.999 465 R HN 0.977 nan 8.270 nan 0.000 0.460 466 T N -0.905 113.649 114.554 0.001 0.000 3.479 466 T HA 0.009 4.362 4.350 0.004 0.000 0.197 466 T C 0.955 175.657 174.700 0.003 0.000 0.912 466 T CA 0.247 62.337 62.100 -0.017 0.000 1.281 466 T CB -0.336 68.515 68.868 -0.028 0.000 1.588 466 T HN 0.712 nan 8.240 nan 0.000 0.389 467 D N 0.910 121.333 120.400 0.038 0.000 2.339 467 D HA 0.282 4.924 4.640 0.004 0.000 0.217 467 D C 1.636 177.981 176.300 0.076 0.000 1.050 467 D CA 0.774 54.808 54.000 0.057 0.000 0.856 467 D CB -0.350 40.494 40.800 0.073 0.000 0.922 467 D HN 0.985 nan 8.370 nan 0.000 0.518 468 G N 0.800 109.651 108.800 0.086 0.000 2.176 468 G HA2 -0.331 3.632 3.960 0.004 0.000 0.253 468 G HA3 -0.331 3.632 3.960 0.004 0.000 0.253 468 G C 0.943 175.880 174.900 0.061 0.000 0.979 468 G CA 0.394 45.529 45.100 0.058 0.000 0.641 468 G HN 0.463 nan 8.290 nan 0.000 0.530 469 K N -0.638 119.830 120.400 0.114 0.000 2.374 469 K HA 0.306 4.629 4.320 0.004 0.000 0.202 469 K C 0.683 177.157 176.600 -0.210 0.000 1.040 469 K CA 0.180 56.461 56.287 -0.011 0.000 1.085 469 K CB 0.422 32.915 32.500 -0.012 0.000 0.873 469 K HN 0.470 nan 8.250 nan 0.000 0.539 470 H N 0.178 119.248 119.070 -0.001 0.000 2.649 470 H HA 0.172 4.730 4.556 0.004 0.000 0.258 470 H C -0.927 174.376 175.328 -0.042 0.000 1.165 470 H CA -0.834 55.196 56.048 -0.031 0.000 1.006 470 H CB 0.204 29.966 29.762 0.000 0.000 1.743 470 H HN 0.011 nan 8.280 nan 0.000 0.609 471 D N 0.438 120.876 120.400 0.062 0.000 2.449 471 D HA -0.013 4.629 4.640 0.004 0.000 0.236 471 D C -0.071 176.242 176.300 0.023 0.000 1.149 471 D CA 0.630 54.689 54.000 0.098 0.000 0.878 471 D CB 0.521 41.359 40.800 0.064 0.000 1.198 471 D HN 0.092 nan 8.370 nan 0.000 0.446 472 F N 1.741 121.713 119.950 0.038 0.000 2.404 472 F HA 0.466 4.995 4.527 0.004 0.000 0.339 472 F C 0.905 176.713 175.800 0.015 0.000 1.105 472 F CA -0.366 57.637 58.000 0.005 0.000 1.087 472 F CB 1.017 40.024 39.000 0.012 0.000 1.143 472 F HN -0.130 nan 8.300 nan 0.000 0.491 473 R N 1.392 121.983 120.500 0.151 0.000 2.707 473 R HA 0.557 4.899 4.340 0.004 0.000 0.272 473 R C -1.834 174.573 176.300 0.178 0.000 1.011 473 R CA -0.972 55.219 56.100 0.151 0.000 0.893 473 R CB 2.058 32.440 30.300 0.137 0.000 1.233 473 R HN 0.369 nan 8.270 nan 0.000 0.464 474 V N 2.530 122.538 119.914 0.157 0.000 2.347 474 V HA 0.182 4.304 4.120 0.004 0.000 0.280 474 V C 0.282 176.530 176.094 0.258 0.000 1.021 474 V CA -0.496 61.899 62.300 0.159 0.000 0.847 474 V CB 1.319 33.179 31.823 0.062 0.000 0.990 474 V HN 0.730 nan 8.190 nan 0.000 0.444 475 W N 2.378 123.704 121.300 0.044 0.000 2.425 475 W HA -0.010 4.652 4.660 0.004 0.000 0.277 475 W C 1.071 177.580 176.519 -0.016 0.000 1.231 475 W CA -0.163 57.283 57.345 0.167 0.000 1.248 475 W CB -0.659 29.046 29.460 0.409 0.000 1.117 475 W HN 0.533 nan 8.180 nan 0.000 0.568 476 N N -0.074 118.597 118.700 -0.048 0.000 2.453 476 N HA 0.010 4.753 4.740 0.004 0.000 0.253 476 N C 1.306 176.613 175.510 -0.338 0.000 1.252 476 N CA 0.905 53.603 53.050 -0.586 0.000 0.917 476 N CB 0.608 38.884 38.487 -0.352 0.000 1.117 476 N HN -0.103 nan 8.380 nan 0.000 0.442 477 S N 0.111 115.590 115.700 -0.369 0.000 2.446 477 S HA 0.033 4.505 4.470 0.004 0.000 0.225 477 S C 0.271 174.756 174.600 -0.192 0.000 1.016 477 S CA 0.433 58.516 58.200 -0.195 0.000 0.943 477 S CB 0.100 63.233 63.200 -0.113 0.000 0.786 477 S HN 0.636 nan 8.310 nan 0.000 0.508 478 Q N -0.467 119.198 119.800 -0.226 0.000 2.389 478 Q HA 0.503 4.845 4.340 0.004 0.000 0.277 478 Q C 0.156 175.994 176.000 -0.270 0.000 1.082 478 Q CA -0.509 55.154 55.803 -0.233 0.000 0.810 478 Q CB 2.088 30.728 28.738 -0.164 0.000 1.374 478 Q HN 0.105 nan 8.270 nan 0.000 0.422 479 L N 0.845 121.905 121.223 -0.272 0.000 2.079 479 L HA -0.034 4.308 4.340 0.004 0.000 0.210 479 L C 0.531 177.229 176.870 -0.287 0.000 1.081 479 L CA 1.391 56.086 54.840 -0.241 0.000 0.752 479 L CB -0.117 41.798 42.059 -0.242 0.000 0.896 479 L HN 0.497 nan 8.230 nan 0.000 0.433 480 I N -0.303 120.008 120.570 -0.432 0.000 2.447 480 I HA 0.382 4.554 4.170 0.004 0.000 0.287 480 I C -0.344 175.164 176.117 -1.015 0.000 1.023 480 I CA -0.382 60.516 61.300 -0.670 0.000 1.083 480 I CB 1.692 39.239 38.000 -0.756 0.000 1.245 480 I HN 0.053 nan 8.210 nan 0.000 0.434 481 R N 4.147 124.195 120.500 -0.754 0.000 2.710 481 R HA 0.482 4.825 4.340 0.004 0.000 0.270 481 R C -1.718 174.331 176.300 -0.418 0.000 1.021 481 R CA -1.034 54.726 56.100 -0.566 0.000 0.889 481 R CB 2.552 32.732 30.300 -0.200 0.000 1.243 481 R HN 0.389 nan 8.270 nan 0.000 0.464 482 Y N 0.351 120.686 120.300 0.057 0.000 2.320 482 Y HA 0.442 4.995 4.550 0.004 0.000 0.324 482 Y C 0.885 176.843 175.900 0.096 0.000 1.190 482 Y CA -0.627 57.553 58.100 0.133 0.000 1.215 482 Y CB 1.381 40.011 38.460 0.284 0.000 1.221 482 Y HN 0.625 nan 8.280 nan 0.000 0.486 483 A N 1.686 124.649 122.820 0.238 0.000 2.425 483 A HA 0.535 4.857 4.320 0.004 0.000 0.242 483 A C 0.462 177.932 177.584 -0.190 0.000 1.077 483 A CA 0.305 52.322 52.037 -0.034 0.000 0.781 483 A CB -0.244 18.716 19.000 -0.066 0.000 1.020 483 A HN 0.896 nan 8.150 nan 0.000 0.494 484 G N -0.038 108.543 108.800 -0.365 0.000 2.590 484 G HA2 0.581 4.544 3.960 0.004 0.000 0.310 484 G HA3 0.581 4.544 3.960 0.004 0.000 0.310 484 G C -1.357 173.318 174.900 -0.376 0.000 1.347 484 G CA -0.295 44.646 45.100 -0.264 0.000 0.963 484 G HN 0.544 nan 8.290 nan 0.000 0.494 485 Y N 0.944 121.257 120.300 0.022 0.000 2.338 485 Y HA 0.485 5.037 4.550 0.004 0.000 0.333 485 Y C 0.334 176.229 175.900 -0.008 0.000 0.968 485 Y CA -1.182 56.926 58.100 0.013 0.000 1.123 485 Y CB 2.533 40.998 38.460 0.010 0.000 1.165 485 Y HN 0.427 nan 8.280 nan 0.000 0.452 486 K N 3.472 123.954 120.400 0.136 0.000 2.312 486 K HA 0.209 4.531 4.320 0.004 0.000 0.287 486 K C -0.435 176.202 176.600 0.062 0.000 1.062 486 K CA -0.215 56.115 56.287 0.070 0.000 0.934 486 K CB 0.493 33.018 32.500 0.042 0.000 1.027 486 K HN 0.529 nan 8.250 nan 0.000 0.478 487 Q N 5.033 124.856 119.800 0.039 0.000 2.227 487 Q HA 0.187 4.529 4.340 0.004 0.000 0.245 487 Q C -1.652 174.352 176.000 0.007 0.000 0.926 487 Q CA -1.933 53.880 55.803 0.016 0.000 0.895 487 Q CB 0.852 29.593 28.738 0.005 0.000 1.230 487 Q HN 0.516 nan 8.270 nan 0.000 0.450 488 P HA -0.176 nan 4.420 nan 0.000 0.219 488 P C 0.395 177.693 177.300 -0.003 0.000 1.146 488 P CA 1.330 64.427 63.100 -0.004 0.000 0.808 488 P CB 0.190 31.884 31.700 -0.010 0.000 0.779 489 D N -1.202 119.196 120.400 -0.004 0.000 2.352 489 D HA 0.079 4.721 4.640 0.004 0.000 0.232 489 D C 1.489 177.789 176.300 -0.000 0.000 1.055 489 D CA 0.586 54.583 54.000 -0.004 0.000 0.891 489 D CB -0.906 39.891 40.800 -0.007 0.000 0.897 489 D HN 0.278 nan 8.370 nan 0.000 0.529 490 G N -0.110 108.692 108.800 0.003 0.000 2.225 490 G HA2 -0.310 3.653 3.960 0.004 0.000 0.254 490 G HA3 -0.310 3.653 3.960 0.004 0.000 0.254 490 G C 0.513 175.417 174.900 0.007 0.000 0.988 490 G CA 0.512 45.615 45.100 0.006 0.000 0.625 490 G HN 0.875 nan 8.290 nan 0.000 0.527 491 S N -0.348 115.356 115.700 0.006 0.000 2.645 491 S HA 0.710 5.182 4.470 0.004 0.000 0.266 491 S C 0.003 174.609 174.600 0.010 0.000 1.258 491 S CA 0.663 58.866 58.200 0.005 0.000 0.990 491 S CB 1.935 65.137 63.200 0.002 0.000 0.967 491 S HN 0.655 nan 8.310 nan 0.000 0.556 492 T N 1.794 116.350 114.554 0.004 0.000 2.841 492 T HA 0.517 4.870 4.350 0.004 0.000 0.283 492 T C -0.997 173.707 174.700 0.006 0.000 1.000 492 T CA -0.537 61.569 62.100 0.009 0.000 0.977 492 T CB 1.167 70.026 68.868 -0.015 0.000 0.979 492 T HN 0.606 nan 8.240 nan 0.000 0.446 493 L N 3.564 124.825 121.223 0.064 0.000 2.282 493 L HA 0.748 5.091 4.340 0.004 0.000 0.288 493 L C 0.610 177.547 176.870 0.111 0.000 1.033 493 L CA 1.048 55.939 54.840 0.084 0.000 0.807 493 L CB -0.126 42.002 42.059 0.116 0.000 1.209 493 L HN 0.996 nan 8.230 nan 0.000 0.423 494 G N 4.027 112.804 108.800 -0.039 0.000 2.527 494 G HA2 -0.215 3.747 3.960 0.004 0.000 0.227 494 G HA3 -0.215 3.747 3.960 0.004 0.000 0.227 494 G C -0.760 173.875 174.900 -0.441 0.000 1.291 494 G CA -0.078 44.946 45.100 -0.127 0.000 0.904 494 G HN 0.833 nan 8.290 nan 0.000 0.577 495 D N 1.569 121.815 120.400 -0.256 0.000 2.336 495 D HA 0.466 5.108 4.640 0.004 0.000 0.249 495 D C -0.851 175.382 176.300 -0.111 0.000 1.213 495 D CA -1.677 52.169 54.000 -0.257 0.000 0.870 495 D CB 1.268 42.237 40.800 0.283 0.000 1.076 495 D HN -0.004 nan 8.370 nan 0.000 0.483 496 P HA -0.120 nan 4.420 nan 0.000 0.219 496 P C 0.968 178.276 177.300 0.014 0.000 1.146 496 P CA 1.014 64.084 63.100 -0.049 0.000 0.808 496 P CB 0.233 31.906 31.700 -0.045 0.000 0.779 497 A N -0.399 122.456 122.820 0.058 0.000 2.070 497 A HA -0.155 4.167 4.320 0.004 0.000 0.220 497 A C 1.680 179.321 177.584 0.095 0.000 1.159 497 A CA 1.496 53.590 52.037 0.094 0.000 0.656 497 A CB -0.918 18.169 19.000 0.146 0.000 0.800 497 A HN 0.178 nan 8.150 nan 0.000 0.453 498 N N -0.483 118.269 118.700 0.087 0.000 2.238 498 N HA 0.145 4.887 4.740 0.004 0.000 0.222 498 N C 1.099 176.636 175.510 0.044 0.000 1.133 498 N CA 0.198 53.306 53.050 0.098 0.000 0.854 498 N CB 0.678 39.240 38.487 0.125 0.000 1.041 498 N HN 0.206 nan 8.380 nan 0.000 0.510 499 V N 1.276 121.192 119.914 0.003 0.000 2.255 499 V HA -0.291 3.831 4.120 0.004 0.000 0.247 499 V C 2.680 178.746 176.094 -0.047 0.000 1.051 499 V CA 1.934 64.213 62.300 -0.035 0.000 1.018 499 V CB -0.403 31.412 31.823 -0.014 0.000 0.641 499 V HN 0.377 nan 8.190 nan 0.000 0.445 500 Q N -0.798 118.979 119.800 -0.039 0.000 2.061 500 Q HA -0.269 4.074 4.340 0.004 0.000 0.204 500 Q C 2.182 178.048 176.000 -0.223 0.000 0.984 500 Q CA 2.424 58.154 55.803 -0.120 0.000 0.846 500 Q CB -0.310 28.361 28.738 -0.112 0.000 0.902 500 Q HN 0.605 nan 8.270 nan 0.000 0.421 501 F N 1.070 120.828 119.950 -0.320 0.000 2.134 501 F HA -0.164 4.365 4.527 0.004 0.000 0.299 501 F C 2.089 177.772 175.800 -0.196 0.000 1.097 501 F CA 1.996 59.785 58.000 -0.352 0.000 1.264 501 F CB -0.644 38.236 39.000 -0.201 0.000 1.001 501 F HN 0.037 nan 8.300 nan 0.000 0.479 502 T N 0.247 114.680 114.554 -0.201 0.000 2.720 502 T HA -0.230 4.123 4.350 0.004 0.000 0.268 502 T C 1.724 176.331 174.700 -0.154 0.000 1.037 502 T CA 1.925 63.897 62.100 -0.213 0.000 1.144 502 T CB -0.364 68.403 68.868 -0.169 0.000 0.864 502 T HN 0.409 nan 8.240 nan 0.000 0.444 503 E N 0.505 120.622 120.200 -0.139 0.000 2.077 503 E HA -0.062 4.290 4.350 0.004 0.000 0.193 503 E C 2.202 178.720 176.600 -0.137 0.000 0.989 503 E CA 0.927 57.273 56.400 -0.089 0.000 0.800 503 E CB -0.284 29.366 29.700 -0.083 0.000 0.746 503 E HN 0.470 nan 8.360 nan 0.000 0.452 504 I N 0.740 121.162 120.570 -0.247 0.000 2.208 504 I HA -0.352 3.820 4.170 0.004 0.000 0.245 504 I C 2.385 178.371 176.117 -0.219 0.000 1.097 504 I CA 0.755 61.925 61.300 -0.217 0.000 1.363 504 I CB -0.332 37.524 38.000 -0.240 0.000 1.051 504 I HN 0.291 nan 8.210 nan 0.000 0.413 505 C N 0.697 119.776 119.300 -0.367 0.000 2.429 505 C HA -0.139 4.323 4.460 0.004 0.000 0.277 505 C C 2.730 177.743 174.990 0.038 0.000 1.262 505 C CA 0.589 59.450 59.018 -0.261 0.000 1.733 505 C CB -0.791 26.679 27.740 -0.450 0.000 2.010 505 C HN 0.430 nan 8.230 nan 0.000 0.483 506 I N 0.406 121.039 120.570 0.105 0.000 2.226 506 I HA -0.267 3.905 4.170 0.004 0.000 0.245 506 I C 2.780 178.907 176.117 0.017 0.000 1.100 506 I CA 1.633 63.004 61.300 0.118 0.000 1.374 506 I CB -0.666 37.391 38.000 0.095 0.000 1.057 506 I HN 0.466 nan 8.210 nan 0.000 0.413 507 Q N 0.555 120.336 119.800 -0.031 0.000 2.124 507 Q HA -0.243 4.099 4.340 0.004 0.000 0.202 507 Q C 1.979 177.935 176.000 -0.073 0.000 0.977 507 Q CA 1.279 57.043 55.803 -0.065 0.000 0.850 507 Q CB 0.104 28.787 28.738 -0.092 0.000 0.901 507 Q HN 0.440 nan 8.270 nan 0.000 0.429 508 Q N -1.159 118.603 119.800 -0.064 0.000 2.515 508 Q HA 0.035 4.377 4.340 0.004 0.000 0.212 508 Q C 1.008 176.979 176.000 -0.047 0.000 0.970 508 Q CA 1.075 56.838 55.803 -0.066 0.000 0.941 508 Q CB 0.857 29.548 28.738 -0.078 0.000 0.998 508 Q HN 0.634 nan 8.270 nan 0.000 0.518 509 G N -0.533 108.259 108.800 -0.013 0.000 2.205 509 G HA2 -0.199 3.763 3.960 0.004 0.000 0.180 509 G HA3 -0.199 3.763 3.960 0.004 0.000 0.180 509 G C -0.506 174.432 174.900 0.063 0.000 1.004 509 G CA -0.284 44.814 45.100 -0.004 0.000 0.670 509 G HN 0.275 nan 8.290 nan 0.000 0.496 510 W N 3.629 124.866 121.300 -0.104 0.000 2.251 510 W HA 0.629 5.291 4.660 0.004 0.000 0.327 510 W C 0.024 176.515 176.519 -0.046 0.000 1.361 510 W CA -0.724 56.573 57.345 -0.080 0.000 1.234 510 W CB 0.745 30.154 29.460 -0.085 0.000 1.212 510 W HN -0.108 nan 8.180 nan 0.000 0.557 511 K N 6.598 126.693 120.400 -0.508 0.000 2.231 511 K HA 0.385 4.707 4.320 0.004 0.000 0.275 511 K C -0.070 175.909 176.600 -1.035 0.000 1.105 511 K CA -0.279 55.681 56.287 -0.545 0.000 0.931 511 K CB 0.228 32.546 32.500 -0.303 0.000 1.296 511 K HN 0.497 nan 8.250 nan 0.000 0.446 512 A N 4.721 126.907 122.820 -1.058 0.000 2.450 512 A HA 0.239 4.561 4.320 0.004 0.000 0.255 512 A C -1.028 176.220 177.584 -0.559 0.000 1.096 512 A CA -0.842 50.496 52.037 -1.165 0.000 0.778 512 A CB 0.102 18.781 19.000 -0.535 0.000 1.031 512 A HN 0.405 nan 8.150 nan 0.000 0.494 513 P HA -0.021 nan 4.420 nan 0.000 0.241 513 P C -0.178 177.010 177.300 -0.186 0.000 1.191 513 P CA -0.070 62.923 63.100 -0.178 0.000 0.771 513 P CB 0.015 31.699 31.700 -0.027 0.000 0.929 514 R N -0.335 119.970 120.500 -0.324 0.000 3.251 514 R HA -0.114 4.228 4.340 0.004 0.000 0.249 514 R C 0.736 176.881 176.300 -0.258 0.000 0.949 514 R CA 0.372 56.058 56.100 -0.690 0.000 0.645 514 R CB -2.384 27.505 30.300 -0.686 0.000 1.065 514 R HN 0.364 nan 8.270 nan 0.000 0.452 515 G N -0.530 108.292 108.800 0.036 0.000 2.820 515 G HA2 0.414 4.376 3.960 0.004 0.000 0.291 515 G HA3 0.414 4.376 3.960 0.004 0.000 0.291 515 G C 0.174 175.159 174.900 0.141 0.000 1.323 515 G CA -0.700 44.451 45.100 0.084 0.000 1.055 515 G HN 0.244 nan 8.290 nan 0.000 0.520 516 R N -1.518 119.005 120.500 0.040 0.000 2.276 516 R HA 0.230 4.573 4.340 0.004 0.000 0.196 516 R C -0.321 175.618 176.300 -0.602 0.000 0.961 516 R CA 0.480 56.467 56.100 -0.189 0.000 1.024 516 R CB -0.074 30.085 30.300 -0.235 0.000 0.940 516 R HN 0.330 nan 8.270 nan 0.000 0.480 517 F N 0.783 120.790 119.950 0.095 0.000 2.664 517 F HA 0.263 4.792 4.527 0.004 0.000 0.353 517 F C -1.134 174.784 175.800 0.196 0.000 1.498 517 F CA -1.166 56.734 58.000 -0.167 0.000 1.109 517 F CB 0.897 39.547 39.000 -0.583 0.000 1.728 517 F HN -0.189 nan 8.300 nan 0.000 0.580 518 D N 1.739 122.430 120.400 0.485 0.000 2.295 518 D HA 0.225 4.867 4.640 0.004 0.000 0.248 518 D C 0.196 176.817 176.300 0.536 0.000 1.154 518 D CA -0.031 54.277 54.000 0.513 0.000 0.857 518 D CB 2.482 43.624 40.800 0.570 0.000 1.117 518 D HN -0.031 nan 8.370 nan 0.000 0.468 519 V N 3.558 123.721 119.914 0.414 0.000 2.529 519 V HA -0.009 4.113 4.120 0.004 0.000 0.292 519 V C 1.042 177.175 176.094 0.064 0.000 1.028 519 V CA -0.275 62.123 62.300 0.163 0.000 1.074 519 V CB 0.232 32.102 31.823 0.078 0.000 0.958 519 V HN 0.354 nan 8.190 nan 0.000 0.481 520 L N 8.291 129.455 121.223 -0.099 0.000 2.467 520 L HA 0.282 4.624 4.340 0.004 0.000 0.270 520 L C -1.639 175.024 176.870 -0.344 0.000 1.205 520 L CA -1.193 53.453 54.840 -0.323 0.000 0.828 520 L CB 0.626 42.603 42.059 -0.136 0.000 1.101 520 L HN 0.498 nan 8.230 nan 0.000 0.479 521 P HA 0.213 nan 4.420 nan 0.000 0.278 521 P C -1.013 176.212 177.300 -0.125 0.000 1.258 521 P CA -0.547 62.328 63.100 -0.375 0.000 0.811 521 P CB 0.934 32.251 31.700 -0.640 0.000 1.063 522 L N 1.053 122.285 121.223 0.016 0.000 2.350 522 L HA 0.302 4.644 4.340 0.004 0.000 0.275 522 L C 0.411 177.362 176.870 0.135 0.000 1.099 522 L CA -0.740 54.172 54.840 0.120 0.000 0.808 522 L CB 0.522 42.697 42.059 0.192 0.000 1.149 522 L HN 0.239 nan 8.230 nan 0.000 0.442 523 L N 5.291 126.628 121.223 0.191 0.000 2.353 523 L HA 0.493 4.835 4.340 0.004 0.000 0.270 523 L C -0.889 176.003 176.870 0.037 0.000 1.003 523 L CA -0.022 54.866 54.840 0.080 0.000 0.862 523 L CB 0.886 43.046 42.059 0.167 0.000 1.221 523 L HN 0.359 nan 8.230 nan 0.000 0.430 524 L N 4.323 125.552 121.223 0.010 0.000 2.307 524 L HA 0.589 4.931 4.340 0.004 0.000 0.284 524 L C -0.270 176.515 176.870 -0.143 0.000 1.023 524 L CA -0.535 54.293 54.840 -0.020 0.000 0.810 524 L CB 1.738 43.815 42.059 0.030 0.000 1.231 524 L HN 0.590 nan 8.230 nan 0.000 0.423 525 Q N 2.885 122.597 119.800 -0.147 0.000 2.341 525 Q HA 0.716 5.058 4.340 0.004 0.000 0.268 525 Q C -1.354 174.520 176.000 -0.210 0.000 1.013 525 Q CA -0.574 55.108 55.803 -0.202 0.000 0.798 525 Q CB 1.999 30.667 28.738 -0.116 0.000 1.253 525 Q HN 0.788 nan 8.270 nan 0.000 0.457 526 A N 4.163 126.803 122.820 -0.300 0.000 2.330 526 A HA 0.387 4.709 4.320 0.004 0.000 0.327 526 A C 0.162 177.221 177.584 -0.875 0.000 1.155 526 A CA -0.347 51.302 52.037 -0.647 0.000 0.803 526 A CB 0.720 19.580 19.000 -0.233 0.000 1.208 526 A HN 1.136 nan 8.150 nan 0.000 0.477 527 N N 0.887 118.558 118.700 -1.715 0.000 2.725 527 N HA -0.256 4.486 4.740 0.004 0.000 0.249 527 N C 0.996 176.305 175.510 -0.335 0.000 1.103 527 N CA 1.321 53.904 53.050 -0.779 0.000 0.707 527 N CB -0.672 37.602 38.487 -0.355 0.000 1.043 527 N HN 2.246 nan 8.380 nan 0.000 0.553 528 G N -1.408 107.202 108.800 -0.317 0.000 2.179 528 G HA2 -0.314 3.649 3.960 0.004 0.000 0.260 528 G HA3 -0.314 3.649 3.960 0.004 0.000 0.260 528 G C 0.147 174.996 174.900 -0.086 0.000 0.977 528 G CA 0.513 45.508 45.100 -0.175 0.000 0.641 528 G HN 0.569 nan 8.290 nan 0.000 0.533 529 N N 1.039 119.653 118.700 -0.144 0.000 2.347 529 N HA 0.310 5.052 4.740 0.004 0.000 0.253 529 N C -0.148 175.302 175.510 -0.099 0.000 1.274 529 N CA -0.308 52.697 53.050 -0.076 0.000 0.941 529 N CB 0.282 38.716 38.487 -0.089 0.000 1.200 529 N HN 0.146 nan 8.380 nan 0.000 0.514 530 D N 1.377 121.756 120.400 -0.034 0.000 2.455 530 D HA 0.104 4.746 4.640 0.004 0.000 0.241 530 D C -1.819 174.290 176.300 -0.319 0.000 1.138 530 D CA -0.488 53.429 54.000 -0.137 0.000 0.877 530 D CB 0.138 41.000 40.800 0.104 0.000 1.187 530 D HN 0.274 nan 8.370 nan 0.000 0.451 531 P HA 0.117 nan 4.420 nan 0.000 0.272 531 P C -0.691 176.387 177.300 -0.369 0.000 1.223 531 P CA -0.194 62.517 63.100 -0.648 0.000 0.784 531 P CB 1.121 31.976 31.700 -1.408 0.000 0.923 532 E N 0.814 120.856 120.200 -0.265 0.000 2.288 532 E HA 0.464 4.816 4.350 0.004 0.000 0.268 532 E C -0.559 175.818 176.600 -0.372 0.000 0.885 532 E CA -0.973 55.252 56.400 -0.292 0.000 0.767 532 E CB 1.698 31.237 29.700 -0.268 0.000 1.220 532 E HN 0.354 nan 8.360 nan 0.000 0.427 533 L N 2.305 123.207 121.223 -0.536 0.000 2.375 533 L HA 0.516 4.858 4.340 0.004 0.000 0.271 533 L C -0.836 175.494 176.870 -0.899 0.000 1.107 533 L CA -0.234 54.321 54.840 -0.475 0.000 0.806 533 L CB 0.325 42.203 42.059 -0.302 0.000 1.146 533 L HN 0.462 nan 8.230 nan 0.000 0.447 534 F N 0.291 120.065 119.950 -0.293 0.000 2.628 534 F HA 0.306 4.835 4.527 0.004 0.000 0.309 534 F C -0.284 175.356 175.800 -0.266 0.000 1.108 534 F CA -0.659 57.059 58.000 -0.470 0.000 0.971 534 F CB 1.770 40.248 39.000 -0.871 0.000 1.279 534 F HN 0.340 nan 8.300 nan 0.000 0.441 535 Q N 3.589 123.368 119.800 -0.034 0.000 2.257 535 Q HA 0.562 4.904 4.340 0.004 0.000 0.255 535 Q C -0.911 175.237 176.000 0.245 0.000 0.920 535 Q CA -0.570 55.289 55.803 0.092 0.000 0.927 535 Q CB 1.354 30.159 28.738 0.111 0.000 1.229 535 Q HN 0.736 nan 8.270 nan 0.000 0.433 536 I N 6.212 126.931 120.570 0.248 0.000 2.496 536 I HA 0.140 4.313 4.170 0.004 0.000 0.285 536 I C -1.964 174.269 176.117 0.193 0.000 1.080 536 I CA -2.026 59.436 61.300 0.270 0.000 1.404 536 I CB 0.841 38.914 38.000 0.122 0.000 1.403 536 I HN 0.488 nan 8.210 nan 0.000 0.539 537 P HA 0.026 nan 4.420 nan 0.000 0.260 537 P C -2.060 175.296 177.300 0.093 0.000 1.185 537 P CA -0.759 62.422 63.100 0.135 0.000 0.763 537 P CB 0.155 31.919 31.700 0.107 0.000 0.776 538 P HA -0.242 nan 4.420 nan 0.000 0.216 538 P C 1.455 178.791 177.300 0.061 0.000 1.153 538 P CA 1.449 64.597 63.100 0.081 0.000 0.858 538 P CB -0.226 31.526 31.700 0.087 0.000 0.789 539 E N -0.561 119.672 120.200 0.054 0.000 2.331 539 E HA -0.171 4.181 4.350 0.004 0.000 0.199 539 E C 1.496 178.115 176.600 0.031 0.000 1.008 539 E CA 1.165 57.589 56.400 0.039 0.000 0.843 539 E CB -1.032 28.689 29.700 0.035 0.000 0.761 539 E HN 0.229 nan 8.360 nan 0.000 0.507 540 L N 0.902 122.145 121.223 0.033 0.000 2.446 540 L HA 0.078 4.421 4.340 0.004 0.000 0.219 540 L C 0.612 177.496 176.870 0.024 0.000 1.116 540 L CA 0.408 55.261 54.840 0.022 0.000 0.844 540 L CB 0.436 42.501 42.059 0.010 0.000 0.970 540 L HN -0.112 nan 8.230 nan 0.000 0.457 541 V N 1.557 121.490 119.914 0.031 0.000 2.320 541 V HA 0.179 4.301 4.120 0.004 0.000 0.265 541 V C 0.030 176.150 176.094 0.045 0.000 1.048 541 V CA -0.803 61.514 62.300 0.029 0.000 0.865 541 V CB 1.004 32.842 31.823 0.025 0.000 1.043 541 V HN -0.022 nan 8.190 nan 0.000 0.474 542 L N 5.869 127.120 121.223 0.048 0.000 2.367 542 L HA 0.440 4.782 4.340 0.004 0.000 0.275 542 L C 0.171 177.072 176.870 0.052 0.000 1.129 542 L CA 0.753 55.614 54.840 0.035 0.000 0.839 542 L CB 0.430 42.502 42.059 0.022 0.000 1.133 542 L HN 0.674 nan 8.230 nan 0.000 0.453 543 E N 3.133 123.344 120.200 0.019 0.000 2.336 543 E HA 0.632 4.984 4.350 0.004 0.000 0.267 543 E C -1.529 175.022 176.600 -0.083 0.000 0.906 543 E CA -0.973 55.442 56.400 0.024 0.000 0.781 543 E CB 2.538 32.288 29.700 0.084 0.000 1.261 543 E HN 0.354 nan 8.360 nan 0.000 0.436 544 V N 2.750 122.595 119.914 -0.116 0.000 2.443 544 V HA 0.312 4.434 4.120 0.004 0.000 0.293 544 V C -2.493 173.575 176.094 -0.043 0.000 1.021 544 V CA -2.058 60.127 62.300 -0.191 0.000 0.848 544 V CB 1.513 33.003 31.823 -0.555 0.000 0.998 544 V HN 0.535 nan 8.190 nan 0.000 0.424 545 P HA 0.266 nan 4.420 nan 0.000 0.271 545 P C -0.685 176.656 177.300 0.069 0.000 1.220 545 P CA -0.131 62.975 63.100 0.011 0.000 0.768 545 P CB 0.425 32.129 31.700 0.007 0.000 0.848 546 I N 4.690 125.339 120.570 0.132 0.000 2.331 546 I HA 0.379 4.551 4.170 0.004 0.000 0.292 546 I C 0.958 177.234 176.117 0.264 0.000 0.998 546 I CA -0.339 61.088 61.300 0.211 0.000 1.267 546 I CB 0.403 38.599 38.000 0.326 0.000 1.386 546 I HN 0.451 nan 8.210 nan 0.000 0.476 547 R N 5.058 125.663 120.500 0.174 0.000 2.836 547 R HA 0.496 4.838 4.340 0.004 0.000 0.269 547 R C -1.254 175.044 176.300 -0.003 0.000 1.010 547 R CA -0.708 55.504 56.100 0.187 0.000 0.930 547 R CB 2.094 32.507 30.300 0.188 0.000 1.218 547 R HN 0.583 nan 8.270 nan 0.000 0.473 548 H N 2.067 121.005 119.070 -0.220 0.000 2.463 548 H HA 0.298 4.856 4.556 0.004 0.000 0.332 548 H C -1.674 173.329 175.328 -0.541 0.000 1.127 548 H CA -1.983 53.776 56.048 -0.482 0.000 1.238 548 H CB 2.375 31.791 29.762 -0.577 0.000 1.478 548 H HN 0.366 nan 8.280 nan 0.000 0.499 549 P HA -0.007 nan 4.420 nan 0.000 0.239 549 P C 0.077 177.070 177.300 -0.512 0.000 1.184 549 P CA 0.925 63.325 63.100 -1.167 0.000 0.760 549 P CB 0.554 31.373 31.700 -1.469 0.000 0.884 550 K N -2.205 118.038 120.400 -0.261 0.000 2.658 550 K HA 0.161 4.483 4.320 0.004 0.000 0.202 550 K C -0.057 176.471 176.600 -0.120 0.000 1.563 550 K CA -0.053 56.101 56.287 -0.222 0.000 1.129 550 K CB 0.344 32.631 32.500 -0.356 0.000 1.507 550 K HN -0.073 nan 8.250 nan 0.000 0.581 551 F N 3.047 122.884 119.950 -0.188 0.000 2.368 551 F HA 0.141 4.670 4.527 0.003 0.000 0.362 551 F C 1.187 176.674 175.800 -0.521 0.000 1.137 551 F CA -1.575 56.068 58.000 -0.595 0.000 1.161 551 F CB 0.573 38.806 39.000 -1.278 0.000 1.265 551 F HN 0.054 nan 8.300 nan 0.000 0.530 552 D N 3.770 124.122 120.400 -0.081 0.000 2.218 552 D HA -0.200 4.442 4.640 0.004 0.000 0.204 552 D C 1.996 178.324 176.300 0.045 0.000 0.976 552 D CA 1.322 55.328 54.000 0.011 0.000 0.853 552 D CB -0.009 40.843 40.800 0.087 0.000 0.939 552 D HN 0.623 nan 8.370 nan 0.000 0.481 553 W N -0.667 120.733 121.300 0.166 0.000 2.595 553 W HA -0.021 4.641 4.660 0.003 0.000 0.257 553 W C 1.317 177.902 176.519 0.110 0.000 1.267 553 W CA -0.447 56.955 57.345 0.093 0.000 1.300 553 W CB -1.267 28.201 29.460 0.014 0.000 1.120 553 W HN -0.080 nan 8.180 nan 0.000 0.618 554 F N 3.847 123.575 119.950 -0.371 0.000 2.091 554 F HA -0.282 4.247 4.527 0.004 0.000 0.299 554 F C 2.748 178.576 175.800 0.046 0.000 1.103 554 F CA 3.318 61.194 58.000 -0.207 0.000 1.228 554 F CB -0.386 38.426 39.000 -0.313 0.000 0.984 554 F HN -0.104 nan 8.300 nan 0.000 0.477 555 K N -0.433 120.127 120.400 0.267 0.000 2.160 555 K HA -0.212 4.111 4.320 0.004 0.000 0.206 555 K C 1.352 178.033 176.600 0.135 0.000 1.047 555 K CA 1.999 58.409 56.287 0.205 0.000 0.930 555 K CB -0.707 31.886 32.500 0.154 0.000 0.720 555 K HN 0.228 nan 8.250 nan 0.000 0.450 556 D N 1.113 121.598 120.400 0.141 0.000 2.378 556 D HA -0.053 4.589 4.640 0.004 0.000 0.222 556 D C 1.673 178.018 176.300 0.075 0.000 0.980 556 D CA 0.668 54.738 54.000 0.116 0.000 0.907 556 D CB 0.063 40.951 40.800 0.148 0.000 0.899 556 D HN 0.321 nan 8.370 nan 0.000 0.527 557 L N -0.078 121.161 121.223 0.027 0.000 2.465 557 L HA 0.044 4.386 4.340 0.004 0.000 0.224 557 L C 1.519 178.398 176.870 0.015 0.000 1.145 557 L CA 0.403 55.219 54.840 -0.040 0.000 0.834 557 L CB -0.342 41.570 42.059 -0.245 0.000 0.944 557 L HN 0.063 nan 8.230 nan 0.000 0.451 558 G N 0.912 109.741 108.800 0.048 0.000 2.249 558 G HA2 -0.285 3.677 3.960 0.004 0.000 0.273 558 G HA3 -0.285 3.677 3.960 0.004 0.000 0.273 558 G C 0.095 175.034 174.900 0.065 0.000 1.036 558 G CA -0.002 45.145 45.100 0.078 0.000 0.824 558 G HN 0.253 nan 8.290 nan 0.000 0.504 559 L N -0.486 120.739 121.223 0.002 0.000 2.357 559 L HA 0.753 5.095 4.340 0.004 0.000 0.273 559 L C 0.676 177.444 176.870 -0.169 0.000 1.080 559 L CA -0.466 54.303 54.840 -0.117 0.000 0.803 559 L CB 1.524 43.494 42.059 -0.147 0.000 1.174 559 L HN 0.511 nan 8.230 nan 0.000 0.443 560 K N 1.273 121.406 120.400 -0.445 0.000 2.578 560 K HA 0.513 4.836 4.320 0.004 0.000 0.287 560 K C -1.964 174.609 176.600 -0.045 0.000 1.010 560 K CA -1.062 55.095 56.287 -0.216 0.000 0.889 560 K CB 2.302 34.623 32.500 -0.298 0.000 1.514 560 K HN 0.571 nan 8.250 nan 0.000 0.424 561 W N 1.695 122.973 121.300 -0.036 0.000 3.074 561 W HA 0.363 5.026 4.660 0.004 0.000 0.332 561 W C -1.298 175.334 176.519 0.188 0.000 1.253 561 W CA -0.845 56.568 57.345 0.114 0.000 1.180 561 W CB 1.693 31.109 29.460 -0.073 0.000 1.445 561 W HN 0.705 nan 8.180 nan 0.000 0.573 562 Y N 0.142 120.420 120.300 -0.037 0.000 2.316 562 Y HA 0.580 5.132 4.550 0.004 0.000 0.324 562 Y C 0.984 177.102 175.900 0.363 0.000 1.267 562 Y CA 0.006 58.134 58.100 0.047 0.000 1.311 562 Y CB 0.307 38.660 38.460 -0.178 0.000 1.267 562 Y HN 0.419 nan 8.280 nan 0.000 0.516 563 G N 1.045 110.090 108.800 0.408 0.000 2.683 563 G HA2 0.036 3.998 3.960 0.004 0.000 0.213 563 G HA3 0.036 3.998 3.960 0.004 0.000 0.213 563 G C -0.352 174.901 174.900 0.588 0.000 1.142 563 G CA -0.036 45.354 45.100 0.483 0.000 0.793 563 G HN 0.528 nan 8.290 nan 0.000 0.534 564 L N 2.768 124.293 121.223 0.503 0.000 2.264 564 L HA 0.469 4.811 4.340 0.004 0.000 0.287 564 L C -2.298 174.735 176.870 0.272 0.000 1.039 564 L CA -2.592 52.442 54.840 0.324 0.000 0.829 564 L CB 1.528 43.697 42.059 0.183 0.000 1.211 564 L HN -0.176 nan 8.230 nan 0.000 0.427 565 P HA 0.305 nan 4.420 nan 0.000 0.287 565 P C -1.271 175.938 177.300 -0.152 0.000 1.294 565 P CA -0.338 62.658 63.100 -0.173 0.000 0.776 565 P CB 1.474 32.663 31.700 -0.853 0.000 0.889 566 A N 4.483 127.201 122.820 -0.170 0.000 2.943 566 A HA 0.339 4.661 4.320 0.004 0.000 0.327 566 A C -0.145 177.169 177.584 -0.451 0.000 1.141 566 A CA -0.629 51.222 52.037 -0.309 0.000 0.773 566 A CB 0.358 19.195 19.000 -0.272 0.000 1.143 566 A HN 0.302 nan 8.150 nan 0.000 0.463 567 V N 2.296 121.808 119.914 -0.670 0.000 2.644 567 V HA 0.092 4.214 4.120 0.004 0.000 0.305 567 V C 1.297 176.956 176.094 -0.724 0.000 1.053 567 V CA 1.738 63.614 62.300 -0.705 0.000 1.186 567 V CB 0.930 32.213 31.823 -0.900 0.000 0.895 567 V HN 1.103 nan 8.190 nan 0.000 0.490 568 S N 1.320 116.788 115.700 -0.387 0.000 2.847 568 S HA 0.089 4.562 4.470 0.004 0.000 0.254 568 S C 0.657 175.189 174.600 -0.114 0.000 1.039 568 S CA -0.053 58.002 58.200 -0.241 0.000 1.113 568 S CB -0.062 63.026 63.200 -0.187 0.000 1.092 568 S HN 0.837 nan 8.310 nan 0.000 0.620 569 N N 0.997 119.632 118.700 -0.107 0.000 2.204 569 N HA 0.322 5.064 4.740 0.004 0.000 0.219 569 N C -0.013 175.514 175.510 0.028 0.000 1.151 569 N CA -0.354 52.666 53.050 -0.051 0.000 0.867 569 N CB -0.205 38.230 38.487 -0.087 0.000 1.043 569 N HN 0.366 nan 8.380 nan 0.000 0.516 570 M N 0.439 120.088 119.600 0.081 0.000 2.371 570 M HA 0.352 4.834 4.480 0.004 0.000 0.301 570 M C -0.476 175.963 176.300 0.231 0.000 1.173 570 M CA -0.841 54.577 55.300 0.196 0.000 1.020 570 M CB 1.915 34.680 32.600 0.275 0.000 1.490 570 M HN 0.039 nan 8.290 nan 0.000 0.485 571 L N 2.484 123.847 121.223 0.234 0.000 2.305 571 L HA 0.485 4.827 4.340 0.004 0.000 0.284 571 L C -1.420 175.574 176.870 0.207 0.000 1.013 571 L CA -0.968 53.989 54.840 0.195 0.000 0.819 571 L CB 1.234 43.355 42.059 0.103 0.000 1.227 571 L HN 0.544 nan 8.230 nan 0.000 0.417 572 L N 5.144 126.493 121.223 0.210 0.000 2.260 572 L HA 0.403 4.746 4.340 0.004 0.000 0.289 572 L C -0.298 176.595 176.870 0.038 0.000 1.057 572 L CA 0.251 55.098 54.840 0.013 0.000 0.811 572 L CB 1.176 43.257 42.059 0.038 0.000 1.184 572 L HN 0.701 nan 8.230 nan 0.000 0.429 573 E N 5.840 125.980 120.200 -0.101 0.000 2.134 573 E HA 0.543 4.895 4.350 0.004 0.000 0.278 573 E C -1.381 175.141 176.600 -0.129 0.000 0.959 573 E CA -0.446 55.911 56.400 -0.071 0.000 0.783 573 E CB 0.861 30.513 29.700 -0.080 0.000 1.095 573 E HN 0.725 nan 8.360 nan 0.000 0.399 574 I N 3.874 124.375 120.570 -0.116 0.000 2.512 574 I HA 0.310 4.483 4.170 0.004 0.000 0.287 574 I C 0.672 176.545 176.117 -0.406 0.000 1.069 574 I CA -0.817 60.282 61.300 -0.336 0.000 1.056 574 I CB 2.049 39.828 38.000 -0.368 0.000 1.229 574 I HN 0.891 nan 8.210 nan 0.000 0.429 575 G N 4.192 112.709 108.800 -0.472 0.000 2.379 575 G HA2 -0.134 3.828 3.960 0.004 0.000 0.297 575 G HA3 -0.134 3.828 3.960 0.004 0.000 0.297 575 G C 1.053 175.974 174.900 0.036 0.000 1.004 575 G CA 0.914 45.936 45.100 -0.130 0.000 0.921 575 G HN 1.567 nan 8.290 nan 0.000 0.511 576 G N -1.961 106.825 108.800 -0.024 0.000 2.268 576 G HA2 -0.249 3.713 3.960 0.004 0.000 0.240 576 G HA3 -0.249 3.713 3.960 0.004 0.000 0.240 576 G C 0.578 175.443 174.900 -0.058 0.000 1.010 576 G CA 0.458 45.559 45.100 0.001 0.000 0.618 576 G HN 1.283 nan 8.290 nan 0.000 0.516 577 L N 1.055 122.195 121.223 -0.139 0.000 2.417 577 L HA 0.518 4.860 4.340 0.004 0.000 0.268 577 L C 0.369 177.041 176.870 -0.330 0.000 1.158 577 L CA -0.228 54.428 54.840 -0.306 0.000 0.819 577 L CB 0.742 42.512 42.059 -0.481 0.000 1.112 577 L HN 0.220 nan 8.230 nan 0.000 0.458 578 E N 2.620 122.559 120.200 -0.435 0.000 2.155 578 E HA 0.340 4.692 4.350 0.004 0.000 0.264 578 E C -1.465 174.866 176.600 -0.448 0.000 0.886 578 E CA -0.367 55.852 56.400 -0.303 0.000 0.752 578 E CB 1.403 31.011 29.700 -0.154 0.000 1.133 578 E HN 0.271 nan 8.360 nan 0.000 0.414 579 F N 1.984 121.910 119.950 -0.040 0.000 2.303 579 F HA 0.087 4.616 4.527 0.004 0.000 0.368 579 F C 1.551 177.387 175.800 0.060 0.000 1.105 579 F CA -0.504 57.496 58.000 0.000 0.000 1.153 579 F CB 1.113 40.098 39.000 -0.026 0.000 1.362 579 F HN 0.425 nan 8.300 nan 0.000 0.511 580 S N 1.310 117.110 115.700 0.167 0.000 2.515 580 S HA 0.241 4.713 4.470 0.004 0.000 0.231 580 S C 0.768 175.484 174.600 0.194 0.000 0.987 580 S CA 0.275 58.565 58.200 0.149 0.000 0.936 580 S CB 0.027 63.287 63.200 0.101 0.000 0.766 580 S HN 0.497 nan 8.310 nan 0.000 0.528 581 A N 0.882 123.869 122.820 0.277 0.000 2.410 581 A HA 0.588 4.910 4.320 0.004 0.000 0.289 581 A C -0.129 177.688 177.584 0.388 0.000 1.200 581 A CA -0.643 51.583 52.037 0.316 0.000 0.751 581 A CB 0.331 19.530 19.000 0.332 0.000 1.161 581 A HN 0.979 nan 8.150 nan 0.000 0.459 582 C N 0.783 120.263 119.300 0.299 0.000 3.327 582 C HA 0.462 4.924 4.460 0.004 0.000 0.192 582 C C -2.629 172.493 174.990 0.220 0.000 1.603 582 C CA -1.838 57.335 59.018 0.258 0.000 1.222 582 C CB -0.361 27.570 27.740 0.318 0.000 1.981 582 C HN 0.578 nan 8.230 nan 0.000 0.563 583 P HA 0.216 nan 4.420 nan 0.000 0.262 583 P C -0.544 176.770 177.300 0.022 0.000 1.182 583 P CA 1.161 64.215 63.100 -0.078 0.000 0.761 583 P CB 0.362 31.991 31.700 -0.117 0.000 0.795 584 F N 0.031 119.918 119.950 -0.105 0.000 2.620 584 F HA 0.810 5.339 4.527 0.004 0.000 0.320 584 F C -0.687 175.034 175.800 -0.132 0.000 1.069 584 F CA -1.286 56.665 58.000 -0.081 0.000 0.953 584 F CB 1.547 40.366 39.000 -0.302 0.000 1.322 584 F HN 0.426 nan 8.300 nan 0.000 0.479 585 S N -0.356 115.459 115.700 0.192 0.000 2.547 585 S HA 0.884 5.357 4.470 0.004 0.000 0.270 585 S C -0.767 173.813 174.600 -0.033 0.000 1.150 585 S CA -0.183 58.050 58.200 0.055 0.000 0.850 585 S CB 1.375 64.657 63.200 0.136 0.000 1.118 585 S HN 1.513 nan 8.310 nan 0.000 0.461 586 G N 0.063 108.792 108.800 -0.119 0.000 3.009 586 G HA2 0.726 4.688 3.960 0.004 0.000 0.193 586 G HA3 0.726 4.688 3.960 0.004 0.000 0.193 586 G C -1.324 173.601 174.900 0.041 0.000 1.636 586 G CA -0.023 44.931 45.100 -0.242 0.000 0.832 586 G HN 1.335 nan 8.290 nan 0.000 0.795 587 W N -1.483 119.825 121.300 0.013 0.000 3.146 587 W HA 0.761 5.423 4.660 0.003 0.000 0.319 587 W C -1.745 174.789 176.519 0.026 0.000 1.258 587 W CA -2.269 55.105 57.345 0.047 0.000 1.189 587 W CB 0.224 29.754 29.460 0.117 0.000 1.412 587 W HN 0.421 nan 8.180 nan 0.000 0.567 588 Y N 2.705 123.222 120.300 0.363 0.000 2.326 588 Y HA 0.343 4.895 4.550 0.004 0.000 0.333 588 Y C 0.942 176.925 175.900 0.138 0.000 1.240 588 Y CA -0.573 57.619 58.100 0.153 0.000 1.365 588 Y CB 1.229 39.688 38.460 -0.002 0.000 1.289 588 Y HN 0.459 nan 8.280 nan 0.000 0.548 589 M N 2.057 121.820 119.600 0.272 0.000 2.268 589 M HA 0.365 4.847 4.480 0.004 0.000 0.344 589 M C 1.073 177.383 176.300 0.017 0.000 1.106 589 M CA -0.102 55.284 55.300 0.144 0.000 1.010 589 M CB 1.395 34.060 32.600 0.108 0.000 1.649 589 M HN 0.866 nan 8.290 nan 0.000 0.443 590 G N 1.557 110.324 108.800 -0.054 0.000 2.574 590 G HA2 -0.332 3.630 3.960 0.004 0.000 0.220 590 G HA3 -0.332 3.630 3.960 0.004 0.000 0.220 590 G C 1.134 175.898 174.900 -0.227 0.000 1.173 590 G CA 1.900 46.889 45.100 -0.185 0.000 0.772 590 G HN 0.901 nan 8.290 nan 0.000 0.585 591 T N -0.713 113.753 114.554 -0.147 0.000 2.897 591 T HA -0.058 4.294 4.350 0.004 0.000 0.271 591 T C 1.919 176.473 174.700 -0.243 0.000 1.084 591 T CA 1.711 63.679 62.100 -0.220 0.000 1.123 591 T CB -0.306 68.395 68.868 -0.279 0.000 0.865 591 T HN 0.575 nan 8.240 nan 0.000 0.496 592 E N 0.918 120.993 120.200 -0.207 0.000 2.077 592 E HA -0.035 4.317 4.350 0.004 0.000 0.193 592 E C 2.068 178.412 176.600 -0.427 0.000 0.989 592 E CA 1.382 57.670 56.400 -0.186 0.000 0.800 592 E CB -0.285 29.454 29.700 0.065 0.000 0.746 592 E HN 0.597 nan 8.360 nan 0.000 0.452 593 I N 0.366 120.507 120.570 -0.716 0.000 2.385 593 I HA -0.041 4.132 4.170 0.004 0.000 0.244 593 I C 2.610 178.158 176.117 -0.950 0.000 1.089 593 I CA 0.857 61.444 61.300 -1.187 0.000 1.410 593 I CB -0.506 36.618 38.000 -1.460 0.000 1.117 593 I HN 0.094 nan 8.210 nan 0.000 0.429 594 G N 0.755 109.213 108.800 -0.570 0.000 2.418 594 G HA2 -0.151 3.811 3.960 0.004 0.000 0.217 594 G HA3 -0.151 3.811 3.960 0.004 0.000 0.217 594 G C 1.611 176.439 174.900 -0.120 0.000 1.158 594 G CA 1.195 46.152 45.100 -0.239 0.000 0.771 594 G HN 0.222 nan 8.290 nan 0.000 0.545 595 V N 0.309 120.113 119.914 -0.184 0.000 2.403 595 V HA 0.052 4.174 4.120 0.004 0.000 0.239 595 V C 2.838 178.864 176.094 -0.113 0.000 1.041 595 V CA 1.130 63.354 62.300 -0.127 0.000 1.051 595 V CB -0.335 31.387 31.823 -0.169 0.000 0.704 595 V HN 0.131 nan 8.190 nan 0.000 0.472 596 R N 0.725 121.126 120.500 -0.166 0.000 2.051 596 R HA -0.033 4.309 4.340 0.004 0.000 0.225 596 R C 1.972 178.214 176.300 -0.097 0.000 1.155 596 R CA 1.518 57.543 56.100 -0.124 0.000 0.945 596 R CB -1.226 28.994 30.300 -0.133 0.000 0.840 596 R HN 0.479 nan 8.270 nan 0.000 0.432 597 D N 0.201 120.453 120.400 -0.247 0.000 2.144 597 D HA -0.155 4.487 4.640 0.004 0.000 0.199 597 D C 2.044 178.375 176.300 0.052 0.000 0.984 597 D CA 1.305 55.171 54.000 -0.223 0.000 0.834 597 D CB -0.195 40.074 40.800 -0.885 0.000 0.955 597 D HN 0.388 nan 8.370 nan 0.000 0.465 598 Y N -0.351 119.885 120.300 -0.108 0.000 2.347 598 Y HA -0.008 4.544 4.550 0.004 0.000 0.294 598 Y C 2.347 178.303 175.900 0.093 0.000 1.117 598 Y CA 0.162 58.283 58.100 0.036 0.000 1.184 598 Y CB 0.328 38.781 38.460 -0.012 0.000 1.047 598 Y HN 0.003 nan 8.280 nan 0.000 0.546 599 C N -0.654 118.762 119.300 0.195 0.000 2.926 599 C HA 0.157 4.620 4.460 0.004 0.000 0.272 599 C C 0.213 175.249 174.990 0.077 0.000 1.249 599 C CA -0.758 58.336 59.018 0.127 0.000 1.691 599 C CB -0.872 26.917 27.740 0.082 0.000 1.983 599 C HN 0.234 nan 8.230 nan 0.000 0.615 600 D N 1.597 122.036 120.400 0.065 0.000 2.488 600 D HA 0.003 4.645 4.640 0.004 0.000 0.238 600 D C 0.901 177.238 176.300 0.061 0.000 1.138 600 D CA 0.527 54.551 54.000 0.040 0.000 0.873 600 D CB 0.323 41.144 40.800 0.035 0.000 1.183 600 D HN 0.372 nan 8.370 nan 0.000 0.458 601 N N 0.200 118.925 118.700 0.042 0.000 2.205 601 N HA -0.142 4.600 4.740 0.004 0.000 0.186 601 N C 0.850 176.389 175.510 0.048 0.000 1.015 601 N CA 0.706 53.785 53.050 0.048 0.000 0.862 601 N CB 0.145 38.653 38.487 0.035 0.000 0.986 601 N HN 0.154 nan 8.380 nan 0.000 0.429 602 S N -0.119 115.606 115.700 0.042 0.000 2.631 602 S HA 0.186 4.658 4.470 0.004 0.000 0.217 602 S C 0.741 175.368 174.600 0.045 0.000 0.958 602 S CA 0.098 58.321 58.200 0.038 0.000 0.920 602 S CB 0.272 63.492 63.200 0.034 0.000 0.776 602 S HN 0.203 nan 8.310 nan 0.000 0.517 603 R N -0.105 120.439 120.500 0.073 0.000 2.769 603 R HA 0.374 4.716 4.340 0.004 0.000 0.117 603 R C 0.801 177.150 176.300 0.082 0.000 1.152 603 R CA -0.528 55.636 56.100 0.108 0.000 0.887 603 R CB -1.031 29.391 30.300 0.204 0.000 1.099 603 R HN 0.162 nan 8.270 nan 0.000 0.398 604 Y N 1.674 122.099 120.300 0.208 0.000 2.497 604 Y HA -0.044 4.508 4.550 0.004 0.000 0.292 604 Y C 0.653 176.634 175.900 0.136 0.000 1.137 604 Y CA 1.279 59.501 58.100 0.203 0.000 1.285 604 Y CB -0.336 38.321 38.460 0.329 0.000 0.991 604 Y HN 0.553 nan 8.280 nan 0.000 0.556 605 N N 0.942 119.785 118.700 0.240 0.000 2.686 605 N HA -0.223 4.520 4.740 0.004 0.000 0.261 605 N C 0.482 176.086 175.510 0.156 0.000 1.001 605 N CA 0.311 53.458 53.050 0.161 0.000 0.764 605 N CB -0.954 37.595 38.487 0.105 0.000 0.898 605 N HN 0.617 nan 8.380 nan 0.000 0.544 606 I N -2.588 118.084 120.570 0.170 0.000 3.883 606 I HA 0.059 4.232 4.170 0.004 0.000 0.326 606 I C 1.720 177.918 176.117 0.135 0.000 1.283 606 I CA -0.379 60.994 61.300 0.122 0.000 1.161 606 I CB -0.042 37.991 38.000 0.055 0.000 1.012 606 I HN 0.224 nan 8.210 nan 0.000 0.421 607 L N 1.230 122.552 121.223 0.166 0.000 2.013 607 L HA -0.213 4.129 4.340 0.004 0.000 0.212 607 L C 2.704 179.765 176.870 0.319 0.000 1.073 607 L CA 1.888 56.859 54.840 0.217 0.000 0.753 607 L CB -0.516 41.639 42.059 0.159 0.000 0.890 607 L HN 0.389 nan 8.230 nan 0.000 0.432 608 E N -0.298 120.075 120.200 0.289 0.000 2.017 608 E HA -0.301 4.052 4.350 0.004 0.000 0.193 608 E C 2.066 178.696 176.600 0.050 0.000 0.997 608 E CA 1.537 58.053 56.400 0.194 0.000 0.804 608 E CB -0.114 29.651 29.700 0.108 0.000 0.757 608 E HN 0.443 nan 8.360 nan 0.000 0.448 609 E N 0.539 120.756 120.200 0.027 0.000 2.097 609 E HA -0.209 4.143 4.350 0.004 0.000 0.196 609 E C 2.052 178.610 176.600 -0.071 0.000 1.000 609 E CA 1.392 57.767 56.400 -0.041 0.000 0.804 609 E CB 0.124 29.805 29.700 -0.031 0.000 0.740 609 E HN 0.049 nan 8.360 nan 0.000 0.454 610 V N 0.864 120.790 119.914 0.020 0.000 2.548 610 V HA -0.179 3.943 4.120 0.004 0.000 0.249 610 V C 2.380 178.505 176.094 0.051 0.000 1.055 610 V CA 1.435 63.781 62.300 0.077 0.000 1.065 610 V CB -0.512 31.440 31.823 0.215 0.000 0.681 610 V HN 0.445 nan 8.190 nan 0.000 0.462 611 A N 0.349 123.228 122.820 0.098 0.000 1.858 611 A HA -0.239 4.083 4.320 0.004 0.000 0.216 611 A C 2.274 179.787 177.584 -0.119 0.000 1.190 611 A CA 2.023 54.119 52.037 0.099 0.000 0.617 611 A CB -0.420 18.698 19.000 0.197 0.000 0.827 611 A HN 0.540 nan 8.150 nan 0.000 0.443 612 K N -0.206 120.073 120.400 -0.201 0.000 1.987 612 K HA -0.174 4.148 4.320 0.004 0.000 0.216 612 K C 1.983 178.357 176.600 -0.377 0.000 1.051 612 K CA 1.530 57.654 56.287 -0.272 0.000 0.942 612 K CB -0.274 32.077 32.500 -0.249 0.000 0.722 612 K HN 0.190 nan 8.250 nan 0.000 0.444 613 K N 0.653 120.723 120.400 -0.549 0.000 2.189 613 K HA -0.164 4.158 4.320 0.004 0.000 0.207 613 K C 1.927 177.931 176.600 -0.994 0.000 1.046 613 K CA 1.615 57.278 56.287 -1.041 0.000 0.928 613 K CB -0.261 31.140 32.500 -1.833 0.000 0.720 613 K HN 0.346 nan 8.250 nan 0.000 0.458 614 M N -0.038 119.230 119.600 -0.552 0.000 2.556 614 M HA -0.036 4.446 4.480 0.004 0.000 0.245 614 M C -0.277 175.895 176.300 -0.213 0.000 1.128 614 M CA 0.169 55.287 55.300 -0.303 0.000 1.069 614 M CB -0.096 32.454 32.600 -0.083 0.000 1.469 614 M HN 0.002 nan 8.290 nan 0.000 0.494 615 D N 1.924 122.184 120.400 -0.233 0.000 2.746 615 D HA -0.144 4.498 4.640 0.004 0.000 0.241 615 D C -1.117 175.121 176.300 -0.104 0.000 1.140 615 D CA 0.449 54.346 54.000 -0.172 0.000 0.707 615 D CB -0.901 39.807 40.800 -0.153 0.000 1.034 615 D HN 0.264 nan 8.370 nan 0.000 0.423 616 L N 0.479 121.648 121.223 -0.089 0.000 2.379 616 L HA 0.350 4.692 4.340 0.004 0.000 0.269 616 L C 0.935 177.757 176.870 -0.080 0.000 1.084 616 L CA -0.898 53.933 54.840 -0.015 0.000 0.802 616 L CB 0.901 43.023 42.059 0.104 0.000 1.175 616 L HN 0.052 nan 8.230 nan 0.000 0.448 617 D N 2.776 123.161 120.400 -0.026 0.000 2.348 617 D HA 0.069 4.711 4.640 0.004 0.000 0.259 617 D C 0.397 176.608 176.300 -0.148 0.000 1.296 617 D CA 0.340 54.301 54.000 -0.065 0.000 0.931 617 D CB 0.763 41.563 40.800 0.001 0.000 1.067 617 D HN 0.383 nan 8.370 nan 0.000 0.503 618 M N 2.891 122.263 119.600 -0.379 0.000 2.453 618 M HA 0.144 4.626 4.480 0.004 0.000 0.239 618 M C 1.742 177.817 176.300 -0.376 0.000 1.151 618 M CA -0.186 54.635 55.300 -0.798 0.000 0.989 618 M CB 0.467 32.393 32.600 -1.123 0.000 1.548 618 M HN 0.202 nan 8.290 nan 0.000 0.479 619 R N 1.929 122.331 120.500 -0.165 0.000 2.081 619 R HA -0.061 4.282 4.340 0.004 0.000 0.235 619 R C 0.304 176.614 176.300 0.016 0.000 1.131 619 R CA 1.087 57.145 56.100 -0.069 0.000 0.960 619 R CB -0.045 30.229 30.300 -0.043 0.000 0.856 619 R HN 0.360 nan 8.270 nan 0.000 0.436 620 K N -0.553 119.896 120.400 0.081 0.000 2.427 620 K HA 0.246 4.569 4.320 0.004 0.000 0.252 620 K C 0.432 177.180 176.600 0.248 0.000 0.931 620 K CA -0.368 56.000 56.287 0.136 0.000 0.793 620 K CB 1.951 34.502 32.500 0.084 0.000 1.211 620 K HN -0.131 nan 8.250 nan 0.000 0.426 621 T N -1.603 113.089 114.554 0.231 0.000 2.778 621 T HA -0.243 4.110 4.350 0.004 0.000 0.269 621 T C 1.806 176.564 174.700 0.096 0.000 1.050 621 T CA 1.832 64.038 62.100 0.178 0.000 1.137 621 T CB -0.646 68.263 68.868 0.068 0.000 0.860 621 T HN 0.678 nan 8.240 nan 0.000 0.468 622 S N 1.918 117.670 115.700 0.087 0.000 2.584 622 S HA -0.067 4.405 4.470 0.004 0.000 0.240 622 S C 2.025 176.672 174.600 0.077 0.000 0.975 622 S CA 0.829 59.064 58.200 0.059 0.000 0.949 622 S CB -0.951 62.278 63.200 0.049 0.000 0.761 622 S HN 0.822 nan 8.310 nan 0.000 0.536 623 S N 1.496 117.277 115.700 0.135 0.000 2.527 623 S HA 0.242 4.714 4.470 0.004 0.000 0.222 623 S C 0.950 175.630 174.600 0.133 0.000 0.985 623 S CA 0.141 58.431 58.200 0.149 0.000 0.921 623 S CB -0.915 62.414 63.200 0.214 0.000 0.772 623 S HN 0.636 nan 8.310 nan 0.000 0.529 624 L N 1.030 122.296 121.223 0.072 0.000 3.717 624 L HA -0.167 4.175 4.340 0.004 0.000 0.414 624 L C 1.567 178.440 176.870 0.005 0.000 1.228 624 L CA 0.678 55.502 54.840 -0.027 0.000 0.918 624 L CB -2.502 39.557 42.059 -0.000 0.000 1.865 624 L HN 0.741 nan 8.230 nan 0.000 0.922 625 W N -0.050 121.265 121.300 0.025 0.000 2.388 625 W HA -0.116 4.546 4.660 0.004 0.000 0.294 625 W C 1.735 178.278 176.519 0.039 0.000 1.212 625 W CA 1.236 58.598 57.345 0.028 0.000 1.271 625 W CB -0.661 28.807 29.460 0.013 0.000 1.126 625 W HN 0.257 nan 8.180 nan 0.000 0.535 626 K N 1.075 120.956 120.400 -0.866 0.000 2.057 626 K HA -0.163 4.159 4.320 0.004 0.000 0.207 626 K C 1.530 177.976 176.600 -0.257 0.000 1.049 626 K CA 2.380 58.215 56.287 -0.754 0.000 0.931 626 K CB -0.333 31.577 32.500 -0.984 0.000 0.714 626 K HN 0.039 nan 8.250 nan 0.000 0.440 627 D N 0.546 120.822 120.400 -0.205 0.000 2.144 627 D HA -0.148 4.495 4.640 0.004 0.000 0.199 627 D C 1.962 178.267 176.300 0.008 0.000 0.984 627 D CA 1.025 54.976 54.000 -0.082 0.000 0.834 627 D CB 0.003 40.763 40.800 -0.068 0.000 0.955 627 D HN 0.199 nan 8.370 nan 0.000 0.465 628 Q N 0.083 119.914 119.800 0.050 0.000 2.046 628 Q HA -0.076 4.266 4.340 0.004 0.000 0.200 628 Q C 2.315 178.417 176.000 0.171 0.000 0.975 628 Q CA 1.276 57.151 55.803 0.121 0.000 0.836 628 Q CB -0.165 28.663 28.738 0.151 0.000 0.896 628 Q HN 0.311 nan 8.270 nan 0.000 0.428 629 A N 0.884 123.818 122.820 0.190 0.000 1.902 629 A HA -0.197 4.125 4.320 0.004 0.000 0.217 629 A C 2.044 179.759 177.584 0.219 0.000 1.181 629 A CA 1.194 53.380 52.037 0.248 0.000 0.623 629 A CB -0.697 18.467 19.000 0.273 0.000 0.818 629 A HN 0.356 nan 8.150 nan 0.000 0.443 630 L N 0.053 121.353 121.223 0.129 0.000 2.013 630 L HA -0.160 4.182 4.340 0.004 0.000 0.212 630 L C 2.429 179.364 176.870 0.108 0.000 1.073 630 L CA 2.141 57.038 54.840 0.096 0.000 0.753 630 L CB -0.581 41.488 42.059 0.017 0.000 0.890 630 L HN 0.174 nan 8.230 nan 0.000 0.432 631 V N -0.203 119.775 119.914 0.107 0.000 2.287 631 V HA -0.264 3.859 4.120 0.004 0.000 0.248 631 V C 2.667 178.846 176.094 0.142 0.000 1.053 631 V CA 1.873 64.239 62.300 0.110 0.000 1.027 631 V CB -0.759 31.129 31.823 0.108 0.000 0.646 631 V HN 0.468 nan 8.190 nan 0.000 0.447 632 E N 0.042 120.376 120.200 0.222 0.000 2.058 632 E HA -0.185 4.167 4.350 0.004 0.000 0.194 632 E C 2.147 178.896 176.600 0.249 0.000 0.997 632 E CA 1.464 58.056 56.400 0.320 0.000 0.801 632 E CB -0.411 29.568 29.700 0.464 0.000 0.746 632 E HN 0.585 nan 8.360 nan 0.000 0.450 633 I N 1.591 122.336 120.570 0.291 0.000 2.286 633 I HA -0.262 3.911 4.170 0.004 0.000 0.248 633 I C 2.073 178.256 176.117 0.109 0.000 1.115 633 I CA 0.888 62.362 61.300 0.290 0.000 1.392 633 I CB -0.285 37.949 38.000 0.389 0.000 1.065 633 I HN 0.077 nan 8.210 nan 0.000 0.418 634 N N 0.688 119.433 118.700 0.075 0.000 2.331 634 N HA -0.037 4.705 4.740 0.004 0.000 0.180 634 N C 1.963 177.452 175.510 -0.036 0.000 1.019 634 N CA 1.103 54.157 53.050 0.007 0.000 0.881 634 N CB 0.127 38.624 38.487 0.016 0.000 0.972 634 N HN 0.366 nan 8.380 nan 0.000 0.435 635 I N 1.213 121.748 120.570 -0.058 0.000 2.252 635 I HA -0.197 3.975 4.170 0.004 0.000 0.245 635 I C 2.411 178.372 176.117 -0.260 0.000 1.102 635 I CA 0.581 61.786 61.300 -0.159 0.000 1.385 635 I CB -0.163 37.700 38.000 -0.228 0.000 1.064 635 I HN 0.034 nan 8.210 nan 0.000 0.414 636 A N 0.442 123.053 122.820 -0.348 0.000 1.865 636 A HA -0.179 4.143 4.320 0.004 0.000 0.217 636 A C 2.421 179.924 177.584 -0.135 0.000 1.191 636 A CA 1.911 53.692 52.037 -0.427 0.000 0.623 636 A CB -1.072 17.366 19.000 -0.938 0.000 0.826 636 A HN 0.215 nan 8.150 nan 0.000 0.444 637 V N 0.138 120.006 119.914 -0.077 0.000 2.252 637 V HA -0.311 3.811 4.120 0.004 0.000 0.249 637 V C 2.627 178.686 176.094 -0.059 0.000 1.056 637 V CA 2.234 64.513 62.300 -0.036 0.000 1.022 637 V CB -0.865 30.859 31.823 -0.164 0.000 0.641 637 V HN 0.577 nan 8.190 nan 0.000 0.445 638 L N -1.465 119.703 121.223 -0.093 0.000 2.012 638 L HA -0.237 4.105 4.340 0.004 0.000 0.210 638 L C 2.491 179.381 176.870 0.033 0.000 1.073 638 L CA 2.196 57.000 54.840 -0.060 0.000 0.748 638 L CB -0.804 41.226 42.059 -0.048 0.000 0.891 638 L HN 0.416 nan 8.230 nan 0.000 0.431 639 Y N 0.758 120.991 120.300 -0.113 0.000 2.097 639 Y HA -0.318 4.234 4.550 0.004 0.000 0.282 639 Y C 2.804 178.683 175.900 -0.035 0.000 1.152 639 Y CA 1.802 59.833 58.100 -0.115 0.000 1.136 639 Y CB -0.441 37.879 38.460 -0.234 0.000 0.975 639 Y HN 0.086 nan 8.280 nan 0.000 0.498 640 S N 0.088 115.745 115.700 -0.070 0.000 2.370 640 S HA -0.183 4.290 4.470 0.004 0.000 0.226 640 S C 1.809 176.390 174.600 -0.031 0.000 1.033 640 S CA 1.536 59.675 58.200 -0.101 0.000 1.011 640 S CB -0.751 62.501 63.200 0.087 0.000 0.852 640 S HN 0.427 nan 8.310 nan 0.000 0.457 641 F N 1.884 121.758 119.950 -0.127 0.000 2.146 641 F HA -0.064 4.466 4.527 0.004 0.000 0.298 641 F C 2.654 178.385 175.800 -0.115 0.000 1.096 641 F CA 0.974 58.923 58.000 -0.084 0.000 1.275 641 F CB -0.742 38.236 39.000 -0.037 0.000 1.008 641 F HN 0.205 nan 8.300 nan 0.000 0.480 642 Q N -0.654 119.177 119.800 0.051 0.000 2.084 642 Q HA -0.155 4.187 4.340 0.004 0.000 0.202 642 Q C 2.363 178.288 176.000 -0.125 0.000 0.978 642 Q CA 1.811 57.591 55.803 -0.038 0.000 0.844 642 Q CB -0.358 28.354 28.738 -0.044 0.000 0.898 642 Q HN 0.258 nan 8.270 nan 0.000 0.426 643 S N 1.082 116.631 115.700 -0.251 0.000 2.382 643 S HA -0.120 4.352 4.470 0.004 0.000 0.228 643 S C 0.968 175.458 174.600 -0.183 0.000 1.027 643 S CA 1.267 59.295 58.200 -0.286 0.000 0.991 643 S CB -0.104 62.797 63.200 -0.498 0.000 0.823 643 S HN 0.335 nan 8.310 nan 0.000 0.469 644 D N 0.743 121.041 120.400 -0.169 0.000 2.328 644 D HA 0.128 4.770 4.640 0.004 0.000 0.226 644 D C 0.031 176.262 176.300 -0.114 0.000 1.066 644 D CA 0.134 54.049 54.000 -0.141 0.000 0.861 644 D CB -0.066 40.629 40.800 -0.174 0.000 0.912 644 D HN 0.298 nan 8.370 nan 0.000 0.521 645 K N -0.307 120.036 120.400 -0.095 0.000 3.096 645 K HA -0.141 4.181 4.320 0.004 0.000 0.266 645 K C -0.745 175.817 176.600 -0.063 0.000 1.043 645 K CA 0.146 56.391 56.287 -0.071 0.000 0.758 645 K CB -1.751 30.708 32.500 -0.068 0.000 1.260 645 K HN 0.050 nan 8.250 nan 0.000 0.481 646 V N 1.441 121.324 119.914 -0.052 0.000 2.370 646 V HA 0.113 4.235 4.120 0.004 0.000 0.283 646 V C 0.867 177.028 176.094 0.112 0.000 1.023 646 V CA -0.637 61.651 62.300 -0.021 0.000 0.857 646 V CB 1.761 33.473 31.823 -0.185 0.000 0.985 646 V HN 0.256 nan 8.190 nan 0.000 0.443 647 T N 6.443 121.026 114.554 0.049 0.000 2.923 647 T HA 0.326 4.678 4.350 0.004 0.000 0.304 647 T C -0.201 174.582 174.700 0.139 0.000 1.044 647 T CA 0.950 63.022 62.100 -0.047 0.000 1.141 647 T CB 0.102 68.815 68.868 -0.259 0.000 1.023 647 T HN 0.607 nan 8.240 nan 0.000 0.533 648 I N 1.760 122.344 120.570 0.023 0.000 2.897 648 I HA 0.557 4.729 4.170 0.004 0.000 0.299 648 I C -1.735 174.414 176.117 0.055 0.000 1.527 648 I CA -0.891 60.472 61.300 0.106 0.000 0.979 648 I CB 1.802 39.811 38.000 0.014 0.000 1.360 648 I HN 0.490 nan 8.210 nan 0.000 0.495 649 V N 4.719 124.712 119.914 0.131 0.000 2.760 649 V HA 0.497 4.619 4.120 0.004 0.000 0.309 649 V C -1.290 174.851 176.094 0.078 0.000 1.077 649 V CA -0.271 62.102 62.300 0.121 0.000 0.910 649 V CB 2.317 34.289 31.823 0.248 0.000 1.008 649 V HN 0.878 nan 8.190 nan 0.000 0.424 650 D N 3.754 124.171 120.400 0.029 0.000 2.383 650 D HA 0.238 4.880 4.640 0.004 0.000 0.248 650 D C 1.214 177.489 176.300 -0.041 0.000 1.170 650 D CA 0.077 54.060 54.000 -0.028 0.000 0.977 650 D CB 0.463 41.200 40.800 -0.105 0.000 1.120 650 D HN 0.723 nan 8.370 nan 0.000 0.481 651 H N -0.459 118.540 119.070 -0.118 0.000 2.423 651 H HA -0.111 4.448 4.556 0.003 0.000 0.297 651 H C 1.137 176.369 175.328 -0.159 0.000 1.075 651 H CA 1.177 57.125 56.048 -0.166 0.000 1.342 651 H CB -0.622 28.985 29.762 -0.259 0.000 1.395 651 H HN 0.504 nan 8.280 nan 0.000 0.530 652 H N 0.892 119.813 119.070 -0.249 0.000 2.299 652 H HA -0.087 4.471 4.556 0.003 0.000 0.302 652 H C 2.503 177.823 175.328 -0.013 0.000 1.078 652 H CA 1.497 57.485 56.048 -0.101 0.000 1.323 652 H CB -0.236 29.429 29.762 -0.162 0.000 1.381 652 H HN 0.383 nan 8.280 nan 0.000 0.498 653 S N 0.470 116.228 115.700 0.095 0.000 2.356 653 S HA -0.124 4.348 4.470 0.004 0.000 0.223 653 S C 2.440 177.110 174.600 0.116 0.000 1.032 653 S CA 1.269 59.525 58.200 0.093 0.000 1.005 653 S CB -0.330 62.912 63.200 0.069 0.000 0.867 653 S HN 0.472 nan 8.310 nan 0.000 0.449 654 A N 0.831 123.720 122.820 0.116 0.000 1.902 654 A HA -0.079 4.244 4.320 0.004 0.000 0.217 654 A C 2.489 180.176 177.584 0.171 0.000 1.181 654 A CA 2.428 54.556 52.037 0.151 0.000 0.623 654 A CB -1.640 17.444 19.000 0.139 0.000 0.818 654 A HN 0.800 nan 8.150 nan 0.000 0.443 655 T N -2.198 112.443 114.554 0.145 0.000 2.857 655 T HA -0.129 4.223 4.350 0.004 0.000 0.266 655 T C 1.739 176.573 174.700 0.223 0.000 1.048 655 T CA 1.446 63.654 62.100 0.180 0.000 1.139 655 T CB -0.311 68.632 68.868 0.126 0.000 0.874 655 T HN 0.621 nan 8.240 nan 0.000 0.455 656 E N 1.077 121.381 120.200 0.174 0.000 2.077 656 E HA -0.127 4.225 4.350 0.004 0.000 0.193 656 E C 2.306 178.995 176.600 0.148 0.000 0.989 656 E CA 1.230 57.720 56.400 0.150 0.000 0.800 656 E CB -0.228 29.544 29.700 0.119 0.000 0.746 656 E HN 0.541 nan 8.360 nan 0.000 0.452 657 S N 0.216 116.013 115.700 0.162 0.000 2.368 657 S HA -0.150 4.323 4.470 0.004 0.000 0.225 657 S C 1.489 176.199 174.600 0.184 0.000 1.030 657 S CA 1.079 59.373 58.200 0.156 0.000 0.999 657 S CB -0.428 62.871 63.200 0.165 0.000 0.844 657 S HN 0.391 nan 8.310 nan 0.000 0.459 658 F N 2.244 122.266 119.950 0.119 0.000 2.171 658 F HA -0.086 4.443 4.527 0.003 0.000 0.300 658 F C 1.785 177.686 175.800 0.168 0.000 1.090 658 F CA 0.933 59.023 58.000 0.150 0.000 1.293 658 F CB -0.217 38.849 39.000 0.110 0.000 1.013 658 F HN 0.093 nan 8.300 nan 0.000 0.486 659 I N 0.675 121.286 120.570 0.067 0.000 2.252 659 I HA -0.262 3.911 4.170 0.004 0.000 0.245 659 I C 2.205 178.283 176.117 -0.065 0.000 1.102 659 I CA 1.427 62.721 61.300 -0.010 0.000 1.385 659 I CB -1.281 36.777 38.000 0.097 0.000 1.064 659 I HN 0.197 nan 8.210 nan 0.000 0.414 660 K N -0.403 119.995 120.400 -0.002 0.000 2.057 660 K HA -0.239 4.083 4.320 0.004 0.000 0.207 660 K C 2.174 178.760 176.600 -0.024 0.000 1.049 660 K CA 1.531 57.818 56.287 0.001 0.000 0.931 660 K CB -0.454 32.070 32.500 0.039 0.000 0.714 660 K HN 0.330 nan 8.250 nan 0.000 0.440 661 H N 1.058 120.051 119.070 -0.128 0.000 2.353 661 H HA -0.071 4.488 4.556 0.004 0.000 0.300 661 H C 2.073 177.275 175.328 -0.211 0.000 1.090 661 H CA 1.982 57.940 56.048 -0.150 0.000 1.327 661 H CB -0.045 29.616 29.762 -0.167 0.000 1.383 661 H HN 0.076 nan 8.280 nan 0.000 0.508 662 M N 0.079 119.384 119.600 -0.491 0.000 2.067 662 M HA -0.176 4.307 4.480 0.004 0.000 0.260 662 M C 2.110 178.342 176.300 -0.113 0.000 1.069 662 M CA 2.157 57.206 55.300 -0.417 0.000 1.117 662 M CB -0.047 32.307 32.600 -0.411 0.000 1.334 662 M HN 0.431 nan 8.290 nan 0.000 0.407 663 E N 0.068 120.206 120.200 -0.104 0.000 2.058 663 E HA -0.268 4.084 4.350 0.004 0.000 0.194 663 E C 1.699 178.293 176.600 -0.009 0.000 0.997 663 E CA 1.691 58.067 56.400 -0.040 0.000 0.801 663 E CB -0.286 29.382 29.700 -0.053 0.000 0.746 663 E HN 0.531 nan 8.360 nan 0.000 0.450 664 N N 0.739 119.399 118.700 -0.066 0.000 2.104 664 N HA -0.202 4.540 4.740 0.004 0.000 0.190 664 N C 1.611 177.077 175.510 -0.074 0.000 1.024 664 N CA 1.322 54.339 53.050 -0.055 0.000 0.853 664 N CB 0.055 38.511 38.487 -0.051 0.000 1.008 664 N HN 0.098 nan 8.380 nan 0.000 0.424 665 E N -0.681 119.406 120.200 -0.188 0.000 2.110 665 E HA -0.170 4.182 4.350 0.004 0.000 0.193 665 E C 1.819 178.342 176.600 -0.128 0.000 0.988 665 E CA 0.840 57.111 56.400 -0.216 0.000 0.804 665 E CB -0.437 29.012 29.700 -0.418 0.000 0.745 665 E HN 0.556 nan 8.360 nan 0.000 0.458 666 Y N 1.159 121.390 120.300 -0.114 0.000 2.145 666 Y HA -0.179 4.373 4.550 0.004 0.000 0.286 666 Y C 2.648 178.533 175.900 -0.025 0.000 1.145 666 Y CA 1.642 59.715 58.100 -0.045 0.000 1.148 666 Y CB -0.129 38.313 38.460 -0.030 0.000 0.981 666 Y HN -0.032 nan 8.280 nan 0.000 0.507 667 R N -1.030 119.540 120.500 0.117 0.000 2.075 667 R HA -0.139 4.203 4.340 0.004 0.000 0.232 667 R C 2.429 178.746 176.300 0.028 0.000 1.126 667 R CA 1.624 57.762 56.100 0.064 0.000 0.963 667 R CB -0.821 29.505 30.300 0.043 0.000 0.858 667 R HN 0.552 nan 8.270 nan 0.000 0.435 668 C N -1.074 118.230 119.300 0.008 0.000 2.533 668 C HA 0.289 4.751 4.460 0.004 0.000 0.272 668 C C 2.075 177.059 174.990 -0.010 0.000 1.371 668 C CA -0.119 58.902 59.018 0.004 0.000 1.758 668 C CB -0.181 27.568 27.740 0.016 0.000 1.972 668 C HN 0.364 nan 8.230 nan 0.000 0.522 669 R N -0.191 120.283 120.500 -0.043 0.000 2.517 669 R HA 0.319 4.661 4.340 0.004 0.000 0.265 669 R C 1.503 177.747 176.300 -0.094 0.000 0.921 669 R CA 0.927 56.986 56.100 -0.069 0.000 1.054 669 R CB 0.404 30.641 30.300 -0.104 0.000 1.340 669 R HN 0.641 nan 8.270 nan 0.000 0.551 670 G N -0.062 108.682 108.800 -0.094 0.000 2.141 670 G HA2 -0.136 3.827 3.960 0.004 0.000 0.242 670 G HA3 -0.136 3.827 3.960 0.004 0.000 0.242 670 G C 0.136 174.893 174.900 -0.237 0.000 0.982 670 G CA 0.018 45.062 45.100 -0.093 0.000 0.662 670 G HN 0.826 nan 8.290 nan 0.000 0.527 671 G N -2.378 106.133 108.800 -0.482 0.000 2.336 671 G HA2 0.530 4.492 3.960 0.004 0.000 0.300 671 G HA3 0.530 4.492 3.960 0.004 0.000 0.300 671 G C -0.839 173.681 174.900 -0.635 0.000 1.375 671 G CA 0.418 44.984 45.100 -0.890 0.000 0.885 671 G HN 1.875 nan 8.290 nan 0.000 0.599 672 C N 2.398 121.362 119.300 -0.559 0.000 3.102 672 C HA 0.619 5.081 4.460 0.004 0.000 0.363 672 C C -2.485 172.381 174.990 -0.207 0.000 1.048 672 C CA -1.097 57.759 59.018 -0.270 0.000 1.330 672 C CB 0.643 28.269 27.740 -0.190 0.000 1.771 672 C HN 0.724 nan 8.230 nan 0.000 0.526 673 P HA 0.370 nan 4.420 nan 0.000 0.265 673 P C -0.565 176.610 177.300 -0.209 0.000 1.193 673 P CA 0.723 63.396 63.100 -0.712 0.000 0.765 673 P CB 1.009 32.135 31.700 -0.957 0.000 0.823 674 A N 2.385 125.149 122.820 -0.092 0.000 2.488 674 A HA 0.376 4.698 4.320 0.004 0.000 0.295 674 A C -1.082 176.541 177.584 0.065 0.000 1.045 674 A CA -0.571 51.508 52.037 0.071 0.000 0.703 674 A CB 1.245 20.422 19.000 0.294 0.000 1.271 674 A HN 0.461 nan 8.150 nan 0.000 0.400 675 D N 2.128 122.551 120.400 0.038 0.000 2.456 675 D HA 0.129 4.771 4.640 0.004 0.000 0.219 675 D C 0.831 177.246 176.300 0.191 0.000 1.126 675 D CA -0.475 53.583 54.000 0.096 0.000 0.890 675 D CB 0.302 41.106 40.800 0.006 0.000 1.025 675 D HN 0.603 nan 8.370 nan 0.000 0.511 676 W N 3.875 125.203 121.300 0.046 0.000 2.305 676 W HA -0.284 4.378 4.660 0.004 0.000 0.308 676 W C 1.728 178.280 176.519 0.055 0.000 1.226 676 W CA 1.245 58.610 57.345 0.033 0.000 1.253 676 W CB 0.016 29.477 29.460 0.001 0.000 1.146 676 W HN 0.304 nan 8.180 nan 0.000 0.507 677 V N -0.547 119.671 119.914 0.507 0.000 2.392 677 V HA -0.321 3.802 4.120 0.004 0.000 0.249 677 V C 1.534 177.770 176.094 0.237 0.000 1.059 677 V CA 2.154 64.705 62.300 0.419 0.000 1.051 677 V CB -0.893 31.172 31.823 0.404 0.000 0.658 677 V HN 0.319 nan 8.190 nan 0.000 0.455 678 W N -1.595 119.699 121.300 -0.011 0.000 2.762 678 W HA 0.240 4.902 4.660 0.003 0.000 0.265 678 W C 2.161 178.579 176.519 -0.168 0.000 1.263 678 W CA -0.123 57.181 57.345 -0.067 0.000 1.411 678 W CB -0.126 29.312 29.460 -0.036 0.000 1.065 678 W HN 0.071 nan 8.180 nan 0.000 0.609 679 I N 0.038 120.586 120.570 -0.037 0.000 2.202 679 I HA -0.108 4.064 4.170 0.004 0.000 0.242 679 I C 0.736 176.667 176.117 -0.310 0.000 1.091 679 I CA 0.850 61.999 61.300 -0.251 0.000 1.368 679 I CB -1.583 36.181 38.000 -0.392 0.000 1.058 679 I HN -0.422 nan 8.210 nan 0.000 0.410 680 V N 3.948 123.579 119.914 -0.470 0.000 2.540 680 V HA 0.018 4.140 4.120 0.004 0.000 0.297 680 V C -1.902 174.021 176.094 -0.285 0.000 1.024 680 V CA -0.887 61.123 62.300 -0.483 0.000 1.105 680 V CB -0.255 31.043 31.823 -0.875 0.000 0.938 680 V HN 0.157 nan 8.190 nan 0.000 0.482 681 P HA 0.126 nan 4.420 nan 0.000 0.269 681 P C -1.784 175.389 177.300 -0.211 0.000 1.209 681 P CA -1.191 61.783 63.100 -0.209 0.000 0.776 681 P CB 0.025 31.590 31.700 -0.224 0.000 0.876 682 P HA -0.042 nan 4.420 nan 0.000 0.239 682 P C 0.016 177.209 177.300 -0.180 0.000 1.184 682 P CA 1.270 64.257 63.100 -0.187 0.000 0.760 682 P CB -0.019 31.566 31.700 -0.192 0.000 0.884 683 M N -5.137 114.322 119.600 -0.235 0.000 2.520 683 M HA 0.499 4.981 4.480 0.004 0.000 0.283 683 M C -0.334 175.849 176.300 -0.195 0.000 1.237 683 M CA -0.662 54.514 55.300 -0.205 0.000 0.885 683 M CB 1.932 34.391 32.600 -0.234 0.000 1.727 683 M HN -0.373 nan 8.290 nan 0.000 0.468 684 S N 0.582 116.222 115.700 -0.101 0.000 3.533 684 S HA -0.186 4.286 4.470 0.004 0.000 0.347 684 S C 1.130 175.696 174.600 -0.056 0.000 1.101 684 S CA 0.937 59.114 58.200 -0.039 0.000 1.009 684 S CB -1.955 61.284 63.200 0.065 0.000 0.916 684 S HN 1.225 nan 8.310 nan 0.000 0.496 685 G N 2.365 111.111 108.800 -0.090 0.000 2.719 685 G HA2 -0.365 3.597 3.960 0.004 0.000 0.219 685 G HA3 -0.365 3.597 3.960 0.004 0.000 0.219 685 G C 1.464 176.260 174.900 -0.174 0.000 1.234 685 G CA 1.704 46.766 45.100 -0.062 0.000 0.788 685 G HN 1.325 nan 8.290 nan 0.000 0.619 686 S N 0.781 116.104 115.700 -0.630 0.000 2.555 686 S HA 0.029 4.501 4.470 0.004 0.000 0.230 686 S C 2.088 176.666 174.600 -0.037 0.000 0.978 686 S CA 1.048 58.740 58.200 -0.847 0.000 0.934 686 S CB -0.441 61.994 63.200 -1.275 0.000 0.766 686 S HN 0.759 nan 8.310 nan 0.000 0.533 687 I N 0.579 121.164 120.570 0.024 0.000 3.812 687 I HA 0.233 4.405 4.170 0.004 0.000 0.320 687 I C 0.415 176.670 176.117 0.231 0.000 1.276 687 I CA -0.274 61.113 61.300 0.145 0.000 1.164 687 I CB -0.631 37.449 38.000 0.134 0.000 1.009 687 I HN 0.205 nan 8.210 nan 0.000 0.431 688 T N -1.389 113.292 114.554 0.212 0.000 2.859 688 T HA 0.427 4.779 4.350 0.004 0.000 0.281 688 T C -1.431 173.443 174.700 0.289 0.000 1.005 688 T CA -1.978 60.258 62.100 0.227 0.000 1.025 688 T CB 1.783 70.731 68.868 0.132 0.000 0.977 688 T HN -0.081 nan 8.240 nan 0.000 0.458 689 P HA -0.137 nan 4.420 nan 0.000 0.219 689 P C 1.773 179.272 177.300 0.331 0.000 1.146 689 P CA 1.171 64.463 63.100 0.321 0.000 0.808 689 P CB -0.316 31.516 31.700 0.221 0.000 0.779 690 V N -3.669 116.384 119.914 0.231 0.000 2.594 690 V HA -0.210 3.912 4.120 0.004 0.000 0.253 690 V C 2.423 178.578 176.094 0.102 0.000 1.069 690 V CA 1.301 63.695 62.300 0.156 0.000 1.082 690 V CB -2.281 29.554 31.823 0.021 0.000 0.680 690 V HN -0.100 nan 8.190 nan 0.000 0.469 691 F N 1.909 121.817 119.950 -0.070 0.000 2.120 691 F HA -0.206 4.322 4.527 0.003 0.000 0.300 691 F C 2.533 178.431 175.800 0.164 0.000 1.095 691 F CA 2.377 60.343 58.000 -0.056 0.000 1.249 691 F CB -0.324 38.534 39.000 -0.237 0.000 0.995 691 F HN 0.264 nan 8.300 nan 0.000 0.480 692 H N -0.948 118.458 119.070 0.561 0.000 2.547 692 H HA 0.068 4.626 4.556 0.003 0.000 0.266 692 H C 0.333 175.911 175.328 0.418 0.000 0.988 692 H CA 0.320 56.652 56.048 0.472 0.000 1.147 692 H CB -0.286 29.728 29.762 0.420 0.000 1.365 692 H HN 0.267 nan 8.280 nan 0.000 0.589 693 Q N 1.950 122.019 119.800 0.448 0.000 2.303 693 Q HA 0.146 4.489 4.340 0.004 0.000 0.257 693 Q C -0.534 175.701 176.000 0.392 0.000 0.941 693 Q CA -0.377 55.646 55.803 0.367 0.000 0.931 693 Q CB 0.767 29.684 28.738 0.297 0.000 1.215 693 Q HN 0.225 nan 8.270 nan 0.000 0.437 694 E N 3.613 123.992 120.200 0.299 0.000 2.373 694 E HA 0.279 4.631 4.350 0.004 0.000 0.267 694 E C -0.479 176.257 176.600 0.226 0.000 1.032 694 E CA 0.252 56.794 56.400 0.237 0.000 0.889 694 E CB 0.817 30.638 29.700 0.202 0.000 0.984 694 E HN 0.615 nan 8.360 nan 0.000 0.425 695 M N 2.319 122.057 119.600 0.230 0.000 2.593 695 M HA 0.432 4.914 4.480 0.004 0.000 0.290 695 M C -1.094 175.319 176.300 0.189 0.000 1.244 695 M CA -0.718 54.730 55.300 0.247 0.000 0.857 695 M CB 1.821 34.612 32.600 0.319 0.000 1.738 695 M HN 0.231 nan 8.290 nan 0.000 0.461 696 L N 1.557 122.896 121.223 0.193 0.000 2.341 696 L HA 0.531 4.873 4.340 0.004 0.000 0.278 696 L C -0.752 176.142 176.870 0.039 0.000 1.005 696 L CA -0.442 54.499 54.840 0.168 0.000 0.818 696 L CB 1.876 44.106 42.059 0.285 0.000 1.259 696 L HN 0.729 nan 8.230 nan 0.000 0.418 697 N N 2.866 121.599 118.700 0.054 0.000 2.392 697 N HA 0.583 5.325 4.740 0.004 0.000 0.283 697 N C -1.794 173.750 175.510 0.057 0.000 1.003 697 N CA -0.391 52.624 53.050 -0.059 0.000 0.892 697 N CB 1.533 40.022 38.487 0.004 0.000 1.193 697 N HN 0.471 nan 8.380 nan 0.000 0.487 698 Y N -0.172 120.138 120.300 0.016 0.000 2.624 698 Y HA 0.457 5.009 4.550 0.003 0.000 0.334 698 Y C -1.291 174.601 175.900 -0.013 0.000 1.155 698 Y CA -1.337 56.768 58.100 0.009 0.000 1.046 698 Y CB 0.740 39.220 38.460 0.033 0.000 1.316 698 Y HN 0.227 nan 8.280 nan 0.000 0.457 699 R N 2.363 122.979 120.500 0.194 0.000 2.207 699 R HA 0.672 5.014 4.340 0.004 0.000 0.334 699 R C -1.228 175.134 176.300 0.103 0.000 1.013 699 R CA -0.523 55.627 56.100 0.084 0.000 0.858 699 R CB 0.987 31.303 30.300 0.027 0.000 1.094 699 R HN 0.641 nan 8.270 nan 0.000 0.457 700 L N 1.687 122.950 121.223 0.067 0.000 2.322 700 L HA 0.595 4.937 4.340 0.004 0.000 0.269 700 L C 0.375 177.247 176.870 0.003 0.000 1.012 700 L CA -0.917 53.955 54.840 0.054 0.000 0.815 700 L CB 2.252 44.351 42.059 0.067 0.000 1.295 700 L HN 0.648 nan 8.230 nan 0.000 0.438 701 T N -1.467 113.095 114.554 0.013 0.000 2.908 701 T HA 0.594 4.946 4.350 0.004 0.000 0.290 701 T C -2.697 172.035 174.700 0.053 0.000 1.034 701 T CA -2.251 59.847 62.100 -0.003 0.000 1.010 701 T CB 1.698 70.566 68.868 0.001 0.000 1.068 701 T HN 0.194 nan 8.240 nan 0.000 0.481 702 P HA 0.276 nan 4.420 nan 0.000 0.267 702 P C -0.509 176.691 177.300 -0.167 0.000 1.201 702 P CA -0.031 63.017 63.100 -0.087 0.000 0.775 702 P CB 0.404 32.043 31.700 -0.101 0.000 0.854 703 S N 0.298 115.843 115.700 -0.258 0.000 2.596 703 S HA 0.651 5.123 4.470 0.004 0.000 0.270 703 S C -1.426 172.918 174.600 -0.427 0.000 1.155 703 S CA -0.844 57.185 58.200 -0.286 0.000 0.827 703 S CB 0.818 63.931 63.200 -0.144 0.000 1.130 703 S HN 0.139 nan 8.310 nan 0.000 0.467 704 F N 1.248 121.134 119.950 -0.106 0.000 2.427 704 F HA 0.608 5.137 4.527 0.004 0.000 0.346 704 F C 0.704 176.415 175.800 -0.149 0.000 1.120 704 F CA -0.315 57.627 58.000 -0.098 0.000 1.033 704 F CB 1.519 40.443 39.000 -0.127 0.000 1.126 704 F HN 0.508 nan 8.300 nan 0.000 0.462 705 E N 2.386 122.623 120.200 0.061 0.000 2.320 705 E HA 0.299 4.651 4.350 0.004 0.000 0.264 705 E C -1.138 175.466 176.600 0.006 0.000 0.923 705 E CA -0.850 55.516 56.400 -0.056 0.000 0.796 705 E CB 2.074 31.762 29.700 -0.021 0.000 1.262 705 E HN 0.527 nan 8.360 nan 0.000 0.428 706 Y N 0.790 121.103 120.300 0.021 0.000 2.300 706 Y HA 0.146 4.698 4.550 0.004 0.000 0.328 706 Y C 1.002 176.892 175.900 -0.016 0.000 1.270 706 Y CA -0.298 57.803 58.100 0.002 0.000 1.352 706 Y CB 1.133 39.585 38.460 -0.012 0.000 1.286 706 Y HN 0.311 nan 8.280 nan 0.000 0.536 707 Q N 2.391 122.278 119.800 0.146 0.000 2.377 707 Q HA 0.469 4.812 4.340 0.004 0.000 0.279 707 Q C -3.110 172.840 176.000 -0.083 0.000 1.049 707 Q CA -2.285 53.530 55.803 0.019 0.000 0.825 707 Q CB 2.202 30.941 28.738 0.002 0.000 1.401 707 Q HN 0.321 nan 8.270 nan 0.000 0.404 708 P HA 0.029 nan 4.420 nan 0.000 0.268 708 P C -0.707 176.355 177.300 -0.396 0.000 1.208 708 P CA 0.041 63.007 63.100 -0.222 0.000 0.777 708 P CB 0.489 32.080 31.700 -0.182 0.000 0.875 709 D N 3.274 123.325 120.400 -0.581 0.000 2.458 709 D HA -0.011 4.631 4.640 0.004 0.000 0.243 709 D C -0.945 174.678 176.300 -1.127 0.000 1.146 709 D CA -0.856 52.483 54.000 -1.102 0.000 0.877 709 D CB 0.664 40.442 40.800 -1.704 0.000 1.176 709 D HN 0.307 nan 8.370 nan 0.000 0.461 710 P HA -0.138 nan 4.420 nan 0.000 0.218 710 P C 1.380 178.086 177.300 -0.990 0.000 1.149 710 P CA 1.103 63.569 63.100 -1.056 0.000 0.817 710 P CB -0.162 30.714 31.700 -1.374 0.000 0.785 711 W N 0.309 121.087 121.300 -0.871 0.000 2.611 711 W HA 0.080 4.742 4.660 0.004 0.000 0.251 711 W C 1.130 177.632 176.519 -0.027 0.000 1.265 711 W CA 0.319 57.467 57.345 -0.328 0.000 1.295 711 W CB -2.045 27.420 29.460 0.008 0.000 1.129 711 W HN -0.146 nan 8.180 nan 0.000 0.630 712 N N 0.098 118.618 118.700 -0.300 0.000 2.299 712 N HA -0.004 4.738 4.740 0.004 0.000 0.187 712 N C 1.336 176.805 175.510 -0.068 0.000 1.099 712 N CA 1.747 54.739 53.050 -0.095 0.000 0.867 712 N CB 0.090 38.461 38.487 -0.194 0.000 0.974 712 N HN 0.474 nan 8.380 nan 0.000 0.477 713 T N -4.302 110.184 114.554 -0.113 0.000 2.969 713 T HA 0.074 4.426 4.350 0.004 0.000 0.258 713 T C 0.449 175.147 174.700 -0.002 0.000 0.962 713 T CA -0.201 61.862 62.100 -0.062 0.000 0.903 713 T CB -0.096 68.706 68.868 -0.110 0.000 1.177 713 T HN 0.019 nan 8.240 nan 0.000 0.511 714 H N 2.019 121.021 119.070 -0.113 0.000 2.929 714 H HA 0.437 4.995 4.556 0.004 0.000 0.317 714 H C -0.432 174.846 175.328 -0.084 0.000 1.031 714 H CA -0.345 55.628 56.048 -0.125 0.000 1.466 714 H CB 0.453 30.116 29.762 -0.166 0.000 1.482 714 H HN 0.054 nan 8.280 nan 0.000 0.561 715 V N 7.614 127.177 119.914 -0.584 0.000 2.356 715 V HA -0.013 4.109 4.120 0.004 0.000 0.258 715 V C -0.163 175.533 176.094 -0.664 0.000 1.065 715 V CA -0.404 61.657 62.300 -0.398 0.000 0.935 715 V CB -0.865 30.822 31.823 -0.226 0.000 1.061 715 V HN 0.729 nan 8.190 nan 0.000 0.484 716 W N 4.965 126.054 121.300 -0.353 0.000 2.181 716 W HA 0.243 4.905 4.660 0.004 0.000 0.335 716 W C 1.381 177.830 176.519 -0.116 0.000 1.310 716 W CA -0.287 56.948 57.345 -0.184 0.000 1.226 716 W CB 0.564 30.031 29.460 0.012 0.000 1.155 716 W HN 0.469 nan 8.180 nan 0.000 0.565 717 K N 2.271 122.770 120.400 0.165 0.000 2.313 717 K HA 0.360 4.682 4.320 0.004 0.000 0.197 717 K C 0.870 177.545 176.600 0.124 0.000 1.061 717 K CA 0.614 56.958 56.287 0.095 0.000 0.980 717 K CB 0.412 32.938 32.500 0.043 0.000 0.888 717 K HN 0.726 nan 8.250 nan 0.000 0.502 718 G N 0.000 108.917 108.800 0.195 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.179 45.100 0.131 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925