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 1rs6_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.235 176.300 -0.108 0.000 0.893 299 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 299 R CB 0.000 30.336 30.300 0.060 0.000 0.687 300 F N 4.123 124.128 119.950 0.091 0.000 2.422 300 F HA 0.561 5.091 4.527 0.004 0.000 0.333 300 F C 0.118 175.949 175.800 0.051 0.000 1.095 300 F CA -0.638 57.423 58.000 0.102 0.000 1.038 300 F CB 1.418 40.451 39.000 0.055 0.000 1.156 300 F HN 0.150 nan 8.300 nan 0.000 0.483 301 L N 3.938 125.264 121.223 0.172 0.000 2.381 301 L HA 0.452 4.795 4.340 0.004 0.000 0.274 301 L C -0.491 176.437 176.870 0.096 0.000 0.988 301 L CA -1.025 53.832 54.840 0.028 0.000 0.824 301 L CB 1.724 43.646 42.059 -0.228 0.000 1.263 301 L HN 0.433 nan 8.230 nan 0.000 0.410 302 K N 2.746 123.188 120.400 0.070 0.000 2.143 302 K HA 0.582 4.904 4.320 0.004 0.000 0.272 302 K C -0.801 175.820 176.600 0.035 0.000 1.001 302 K CA -0.560 55.758 56.287 0.051 0.000 0.915 302 K CB 2.584 35.092 32.500 0.014 0.000 1.047 302 K HN 0.220 nan 8.250 nan 0.000 0.458 303 V N 2.984 122.899 119.914 0.001 0.000 2.531 303 V HA 0.315 4.438 4.120 0.004 0.000 0.301 303 V C -0.255 175.778 176.094 -0.101 0.000 1.034 303 V CA -0.847 61.444 62.300 -0.014 0.000 0.865 303 V CB 1.981 33.804 31.823 0.000 0.000 0.995 303 V HN 0.654 nan 8.190 nan 0.000 0.424 304 K N 4.045 124.387 120.400 -0.097 0.000 2.259 304 K HA 0.464 4.786 4.320 0.004 0.000 0.249 304 K C -0.698 175.780 176.600 -0.204 0.000 0.942 304 K CA -0.723 55.415 56.287 -0.249 0.000 0.816 304 K CB 1.574 33.779 32.500 -0.493 0.000 1.155 304 K HN 0.670 nan 8.250 nan 0.000 0.428 305 N N 3.939 122.516 118.700 -0.205 0.000 2.437 305 N HA 0.110 4.853 4.740 0.004 0.000 0.259 305 N C -0.492 174.967 175.510 -0.084 0.000 0.983 305 N CA -0.382 52.658 53.050 -0.017 0.000 0.937 305 N CB 0.502 39.004 38.487 0.024 0.000 1.122 305 N HN 0.662 nan 8.380 nan 0.000 0.499 306 W N 2.131 123.510 121.300 0.131 0.000 3.204 306 W HA 0.136 4.798 4.660 0.003 0.000 0.249 306 W C 1.813 178.384 176.519 0.086 0.000 1.322 306 W CA -0.208 57.207 57.345 0.117 0.000 1.593 306 W CB 0.316 29.869 29.460 0.154 0.000 1.122 306 W HN 0.667 nan 8.180 nan 0.000 0.710 307 E N -0.515 119.802 120.200 0.194 0.000 2.372 307 E HA -0.070 4.282 4.350 0.004 0.000 0.201 307 E C 1.888 178.497 176.600 0.016 0.000 0.938 307 E CA 1.444 57.868 56.400 0.040 0.000 0.944 307 E CB 0.263 29.917 29.700 -0.076 0.000 0.937 307 E HN 0.162 nan 8.360 nan 0.000 0.495 308 T N -2.919 111.643 114.554 0.012 0.000 2.975 308 T HA 0.149 4.501 4.350 0.004 0.000 0.257 308 T C 0.436 175.105 174.700 -0.052 0.000 1.003 308 T CA 0.304 62.394 62.100 -0.016 0.000 0.932 308 T CB 0.381 69.241 68.868 -0.012 0.000 1.087 308 T HN 0.039 nan 8.240 nan 0.000 0.512 309 D N 0.278 120.623 120.400 -0.092 0.000 2.978 309 D HA -0.126 4.516 4.640 0.004 0.000 0.205 309 D C -0.121 176.080 176.300 -0.165 0.000 1.093 309 D CA 0.530 54.432 54.000 -0.164 0.000 1.006 309 D CB -1.713 39.018 40.800 -0.115 0.000 1.116 309 D HN 0.428 nan 8.370 nan 0.000 0.419 310 V N 1.510 121.347 119.914 -0.128 0.000 2.529 310 V HA 0.120 4.242 4.120 0.004 0.000 0.292 310 V C 0.871 176.867 176.094 -0.163 0.000 1.028 310 V CA 0.075 62.302 62.300 -0.122 0.000 1.074 310 V CB 1.540 33.307 31.823 -0.093 0.000 0.958 310 V HN -0.070 nan 8.190 nan 0.000 0.481 311 V N 7.168 126.989 119.914 -0.155 0.000 2.513 311 V HA 0.529 4.652 4.120 0.004 0.000 0.299 311 V C -0.032 175.968 176.094 -0.156 0.000 1.035 311 V CA -0.531 61.670 62.300 -0.165 0.000 0.889 311 V CB 1.719 33.455 31.823 -0.145 0.000 0.988 311 V HN 0.623 nan 8.190 nan 0.000 0.440 312 L N 3.015 124.115 121.223 -0.205 0.000 2.319 312 L HA 0.692 5.035 4.340 0.004 0.000 0.267 312 L C -0.096 176.748 176.870 -0.042 0.000 1.011 312 L CA -0.478 54.219 54.840 -0.238 0.000 0.818 312 L CB 2.541 44.160 42.059 -0.734 0.000 1.316 312 L HN 0.544 nan 8.230 nan 0.000 0.432 313 T N -0.034 114.611 114.554 0.151 0.000 2.779 313 T HA 0.232 4.585 4.350 0.004 0.000 0.280 313 T C -0.884 174.075 174.700 0.432 0.000 0.987 313 T CA -0.467 61.797 62.100 0.275 0.000 0.966 313 T CB 1.454 70.472 68.868 0.249 0.000 0.933 313 T HN 0.433 nan 8.240 nan 0.000 0.442 314 D N 2.083 122.710 120.400 0.379 0.000 2.256 314 D HA 0.277 4.920 4.640 0.004 0.000 0.240 314 D C 0.710 177.143 176.300 0.222 0.000 1.062 314 D CA -0.397 53.762 54.000 0.265 0.000 0.832 314 D CB 1.700 42.654 40.800 0.257 0.000 1.135 314 D HN 0.637 nan 8.370 nan 0.000 0.484 315 T N 0.881 115.473 114.554 0.063 0.000 2.958 315 T HA 0.054 4.407 4.350 0.004 0.000 0.256 315 T C 1.987 176.519 174.700 -0.280 0.000 0.983 315 T CA -0.291 61.715 62.100 -0.156 0.000 0.924 315 T CB 0.033 68.756 68.868 -0.243 0.000 1.136 315 T HN 0.350 nan 8.240 nan 0.000 0.506 316 L N 2.431 123.566 121.223 -0.147 0.000 2.127 316 L HA -0.142 4.200 4.340 0.004 0.000 0.211 316 L C 2.968 179.649 176.870 -0.316 0.000 1.089 316 L CA 2.014 56.759 54.840 -0.159 0.000 0.757 316 L CB -0.510 41.531 42.059 -0.031 0.000 0.899 316 L HN 0.573 nan 8.230 nan 0.000 0.434 317 H N -0.566 118.150 119.070 -0.590 0.000 2.518 317 H HA -0.186 4.373 4.556 0.004 0.000 0.292 317 H C 1.982 176.983 175.328 -0.545 0.000 1.068 317 H CA 1.007 56.378 56.048 -1.128 0.000 1.275 317 H CB -0.784 28.318 29.762 -1.100 0.000 1.375 317 H HN 0.411 nan 8.280 nan 0.000 0.563 318 L N 0.457 121.087 121.223 -0.989 0.000 2.201 318 L HA -0.099 4.244 4.340 0.004 0.000 0.212 318 L C 2.141 178.803 176.870 -0.346 0.000 1.105 318 L CA 1.279 55.727 54.840 -0.652 0.000 0.775 318 L CB -0.257 41.454 42.059 -0.581 0.000 0.913 318 L HN 0.152 nan 8.230 nan 0.000 0.440 319 K N -0.394 119.836 120.400 -0.283 0.000 2.458 319 K HA 0.045 4.368 4.320 0.004 0.000 0.194 319 K C 0.746 177.291 176.600 -0.092 0.000 1.024 319 K CA -0.160 56.036 56.287 -0.152 0.000 1.108 319 K CB 0.271 32.705 32.500 -0.110 0.000 0.846 319 K HN 0.041 nan 8.250 nan 0.000 0.518 320 S N 0.461 116.087 115.700 -0.123 0.000 2.481 320 S HA 0.030 4.503 4.470 0.004 0.000 0.276 320 S C 1.009 175.593 174.600 -0.027 0.000 1.247 320 S CA -0.248 57.936 58.200 -0.026 0.000 1.053 320 S CB 1.141 64.327 63.200 -0.024 0.000 0.925 320 S HN 0.265 nan 8.310 nan 0.000 0.491 321 T N 5.023 119.578 114.554 0.001 0.000 3.038 321 T HA 0.298 4.650 4.350 0.004 0.000 0.244 321 T C 0.629 175.334 174.700 0.008 0.000 1.016 321 T CA -0.025 62.073 62.100 -0.003 0.000 1.098 321 T CB -0.330 68.537 68.868 -0.002 0.000 0.954 321 T HN 0.598 nan 8.240 nan 0.000 0.469 322 L N 2.255 123.489 121.223 0.019 0.000 2.464 322 L HA 0.419 4.761 4.340 0.004 0.000 0.264 322 L C 0.540 177.426 176.870 0.026 0.000 1.199 322 L CA -0.583 54.268 54.840 0.018 0.000 0.818 322 L CB 0.401 42.469 42.059 0.014 0.000 1.102 322 L HN 0.287 nan 8.230 nan 0.000 0.473 323 E N -0.305 119.908 120.200 0.022 0.000 2.374 323 E HA 0.069 4.421 4.350 0.004 0.000 0.260 323 E C 0.491 177.110 176.600 0.032 0.000 1.101 323 E CA 0.212 56.627 56.400 0.026 0.000 0.907 323 E CB 1.133 30.846 29.700 0.022 0.000 1.014 323 E HN 0.739 nan 8.360 nan 0.000 0.427 324 T N -1.666 112.911 114.554 0.038 0.000 3.023 324 T HA 0.252 4.604 4.350 0.004 0.000 0.249 324 T C 1.321 176.043 174.700 0.037 0.000 1.050 324 T CA 0.465 62.590 62.100 0.041 0.000 1.088 324 T CB 0.359 69.260 68.868 0.056 0.000 0.946 324 T HN 0.737 nan 8.240 nan 0.000 0.480 325 G N 0.349 109.170 108.800 0.036 0.000 2.218 325 G HA2 -0.183 3.779 3.960 0.004 0.000 0.216 325 G HA3 -0.183 3.779 3.960 0.004 0.000 0.216 325 G C 0.210 175.133 174.900 0.039 0.000 0.994 325 G CA -0.241 44.882 45.100 0.038 0.000 0.637 325 G HN 0.758 nan 8.290 nan 0.000 0.505 326 C N 1.416 120.739 119.300 0.037 0.000 2.335 326 C HA 0.949 5.412 4.460 0.004 0.000 0.363 326 C C 0.933 175.940 174.990 0.028 0.000 1.198 326 C CA 0.412 59.450 59.018 0.034 0.000 2.279 326 C CB 1.054 28.813 27.740 0.032 0.000 2.334 326 C HN 0.974 nan 8.230 nan 0.000 0.559 327 T N -2.184 112.386 114.554 0.026 0.000 2.864 327 T HA 0.379 4.732 4.350 0.004 0.000 0.289 327 T C 0.250 174.931 174.700 -0.032 0.000 1.082 327 T CA -0.576 61.531 62.100 0.011 0.000 1.009 327 T CB 1.076 69.974 68.868 0.049 0.000 1.234 327 T HN 0.674 nan 8.240 nan 0.000 0.526 328 E N -0.402 119.729 120.200 -0.115 0.000 2.516 328 E HA -0.067 4.286 4.350 0.004 0.000 0.199 328 E C 0.840 177.254 176.600 -0.310 0.000 1.069 328 E CA 0.542 56.810 56.400 -0.219 0.000 0.876 328 E CB -0.102 29.420 29.700 -0.297 0.000 0.843 328 E HN 0.525 nan 8.360 nan 0.000 0.530 329 H N -0.799 118.276 119.070 0.009 0.000 3.017 329 H HA 0.354 4.912 4.556 0.004 0.000 0.255 329 H C 0.291 175.623 175.328 0.007 0.000 0.990 329 H CA 0.149 56.201 56.048 0.007 0.000 1.205 329 H CB 1.442 31.209 29.762 0.008 0.000 1.460 329 H HN 0.067 nan 8.280 nan 0.000 0.478 330 I N 0.549 121.185 120.570 0.110 0.000 2.692 330 I HA 0.206 4.379 4.170 0.004 0.000 0.293 330 I C -1.173 174.971 176.117 0.045 0.000 1.200 330 I CA -0.754 60.588 61.300 0.071 0.000 1.036 330 I CB 2.169 40.210 38.000 0.069 0.000 1.258 330 I HN 0.027 nan 8.210 nan 0.000 0.421 331 C N 7.934 127.254 119.300 0.033 0.000 2.273 331 C HA 0.523 4.985 4.460 0.004 0.000 0.328 331 C C 0.799 175.810 174.990 0.035 0.000 1.275 331 C CA -0.526 58.509 59.018 0.028 0.000 1.704 331 C CB 0.348 28.096 27.740 0.013 0.000 2.326 331 C HN 0.820 nan 8.230 nan 0.000 0.517 332 M N 5.121 124.746 119.600 0.043 0.000 2.655 332 M HA 0.189 4.671 4.480 0.004 0.000 0.311 332 M C 1.774 178.113 176.300 0.065 0.000 1.229 332 M CA 0.044 55.376 55.300 0.052 0.000 0.972 332 M CB -0.097 32.534 32.600 0.052 0.000 1.366 332 M HN 1.009 nan 8.290 nan 0.000 0.500 333 G N 1.339 110.175 108.800 0.061 0.000 2.485 333 G HA2 -0.208 3.755 3.960 0.004 0.000 0.221 333 G HA3 -0.208 3.755 3.960 0.004 0.000 0.221 333 G C 1.341 176.314 174.900 0.121 0.000 1.115 333 G CA 1.435 46.584 45.100 0.081 0.000 0.751 333 G HN 0.592 nan 8.290 nan 0.000 0.567 334 S N -0.483 115.284 115.700 0.112 0.000 2.568 334 S HA 0.409 4.881 4.470 0.004 0.000 0.232 334 S C 0.438 175.124 174.600 0.143 0.000 0.975 334 S CA -0.668 57.618 58.200 0.144 0.000 0.949 334 S CB 0.255 63.522 63.200 0.113 0.000 0.829 334 S HN 0.000 nan 8.310 nan 0.000 0.479 335 I N 2.646 123.290 120.570 0.124 0.000 2.396 335 I HA 0.212 4.384 4.170 0.004 0.000 0.289 335 I C 1.497 177.708 176.117 0.157 0.000 1.056 335 I CA -0.144 61.225 61.300 0.116 0.000 1.365 335 I CB 0.606 38.659 38.000 0.087 0.000 1.407 335 I HN 0.364 nan 8.210 nan 0.000 0.509 336 M N 7.507 127.211 119.600 0.175 0.000 2.149 336 M HA -0.076 4.407 4.480 0.004 0.000 0.261 336 M C 0.219 176.646 176.300 0.210 0.000 1.064 336 M CA 1.884 57.327 55.300 0.239 0.000 1.102 336 M CB 0.235 32.957 32.600 0.203 0.000 1.369 336 M HN 0.542 nan 8.290 nan 0.000 0.408 337 L N -0.864 120.446 121.223 0.145 0.000 2.487 337 L HA 0.548 4.890 4.340 0.004 0.000 0.261 337 L C -2.653 174.276 176.870 0.099 0.000 1.223 337 L CA -1.538 53.393 54.840 0.152 0.000 0.883 337 L CB -0.325 41.812 42.059 0.131 0.000 1.065 337 L HN -0.034 nan 8.230 nan 0.000 0.488 349 R N 3.111 123.611 120.500 0.000 0.000 2.596 349 R HA 0.766 5.108 4.340 0.004 0.000 0.267 349 R C -0.232 176.080 176.300 0.021 0.000 1.026 349 R CA -0.511 55.595 56.100 0.010 0.000 1.087 349 R CB 1.936 32.242 30.300 0.010 0.000 1.132 349 R HN 0.741 nan 8.270 nan 0.000 0.531 350 T N 1.183 115.754 114.554 0.028 0.000 2.929 350 T HA 0.165 4.517 4.350 0.004 0.000 0.284 350 T C 1.028 175.758 174.700 0.050 0.000 1.014 350 T CA -0.689 61.431 62.100 0.033 0.000 1.051 350 T CB 1.448 70.333 68.868 0.028 0.000 1.028 350 T HN 0.412 nan 8.240 nan 0.000 0.485 351 K N 0.921 121.352 120.400 0.051 0.000 2.228 351 K HA -0.210 4.113 4.320 0.004 0.000 0.205 351 K C 1.630 178.278 176.600 0.080 0.000 1.045 351 K CA 1.505 57.833 56.287 0.068 0.000 0.931 351 K CB -0.022 32.506 32.500 0.047 0.000 0.727 351 K HN 0.524 nan 8.250 nan 0.000 0.458 352 D N 1.512 121.948 120.400 0.060 0.000 2.077 352 D HA -0.172 4.470 4.640 0.004 0.000 0.193 352 D C 1.707 178.052 176.300 0.075 0.000 0.989 352 D CA 1.395 55.432 54.000 0.062 0.000 0.831 352 D CB -0.057 40.767 40.800 0.041 0.000 0.979 352 D HN 0.198 nan 8.370 nan 0.000 0.449 353 Q N 0.019 119.854 119.800 0.059 0.000 2.387 353 Q HA -0.011 4.331 4.340 0.004 0.000 0.211 353 Q C 1.536 177.574 176.000 0.063 0.000 0.952 353 Q CA 0.157 55.992 55.803 0.053 0.000 0.957 353 Q CB 0.183 28.943 28.738 0.035 0.000 1.002 353 Q HN 0.351 nan 8.270 nan 0.000 0.502 354 L N -0.609 120.670 121.223 0.093 0.000 2.347 354 L HA 0.186 4.528 4.340 0.004 0.000 0.196 354 L C 1.904 178.845 176.870 0.119 0.000 1.072 354 L CA 0.886 55.795 54.840 0.116 0.000 0.817 354 L CB -0.683 41.463 42.059 0.145 0.000 1.029 354 L HN 0.105 nan 8.230 nan 0.000 0.478 355 F N 2.498 122.460 119.950 0.021 0.000 2.126 355 F HA -0.083 4.447 4.527 0.004 0.000 0.299 355 F C -0.652 175.149 175.800 0.001 0.000 1.096 355 F CA 1.835 59.823 58.000 -0.019 0.000 1.255 355 F CB -1.479 37.500 39.000 -0.035 0.000 0.997 355 F HN 0.173 nan 8.300 nan 0.000 0.479 356 P HA -0.208 nan 4.420 nan 0.000 0.215 356 P C 2.139 179.352 177.300 -0.145 0.000 1.153 356 P CA 1.783 64.811 63.100 -0.121 0.000 0.853 356 P CB -0.257 31.450 31.700 0.012 0.000 0.788 357 L N -0.729 120.455 121.223 -0.066 0.000 2.083 357 L HA -0.125 4.217 4.340 0.004 0.000 0.209 357 L C 2.826 179.695 176.870 -0.001 0.000 1.083 357 L CA 1.527 56.360 54.840 -0.011 0.000 0.752 357 L CB -1.094 40.980 42.059 0.025 0.000 0.899 357 L HN -0.036 nan 8.230 nan 0.000 0.433 358 A N 0.138 122.901 122.820 -0.096 0.000 1.873 358 A HA -0.232 4.091 4.320 0.004 0.000 0.215 358 A C 2.393 179.873 177.584 -0.174 0.000 1.186 358 A CA 1.771 53.750 52.037 -0.097 0.000 0.616 358 A CB -0.401 18.356 19.000 -0.405 0.000 0.823 358 A HN 0.305 nan 8.150 nan 0.000 0.442 359 K N -0.038 120.057 120.400 -0.508 0.000 2.032 359 K HA -0.222 4.101 4.320 0.004 0.000 0.209 359 K C 1.915 178.464 176.600 -0.086 0.000 1.048 359 K CA 1.827 57.871 56.287 -0.404 0.000 0.927 359 K CB -0.238 31.920 32.500 -0.570 0.000 0.712 359 K HN 0.617 nan 8.250 nan 0.000 0.441 360 E N -0.242 119.934 120.200 -0.039 0.000 2.049 360 E HA -0.231 4.121 4.350 0.004 0.000 0.198 360 E C 1.898 178.567 176.600 0.115 0.000 1.007 360 E CA 1.640 58.069 56.400 0.049 0.000 0.809 360 E CB -0.295 29.436 29.700 0.051 0.000 0.749 360 E HN 0.334 nan 8.360 nan 0.000 0.450 361 F N 1.542 121.503 119.950 0.019 0.000 2.069 361 F HA -0.206 4.323 4.527 0.004 0.000 0.298 361 F C 1.983 177.843 175.800 0.099 0.000 1.113 361 F CA 1.440 59.483 58.000 0.072 0.000 1.214 361 F CB -0.364 38.690 39.000 0.090 0.000 0.978 361 F HN -0.087 nan 8.300 nan 0.000 0.474 362 L N 0.025 121.203 121.223 -0.074 0.000 2.083 362 L HA -0.231 4.111 4.340 0.004 0.000 0.209 362 L C 2.181 179.049 176.870 -0.004 0.000 1.083 362 L CA 1.436 56.231 54.840 -0.075 0.000 0.752 362 L CB -0.875 41.264 42.059 0.133 0.000 0.899 362 L HN 0.117 nan 8.230 nan 0.000 0.433 363 D N -0.335 120.112 120.400 0.078 0.000 2.117 363 D HA -0.191 4.452 4.640 0.004 0.000 0.197 363 D C 2.297 178.632 176.300 0.059 0.000 0.987 363 D CA 1.092 55.217 54.000 0.208 0.000 0.829 363 D CB -0.108 40.906 40.800 0.356 0.000 0.961 363 D HN 0.392 nan 8.370 nan 0.000 0.460 364 Q N -0.781 118.982 119.800 -0.061 0.000 2.050 364 Q HA -0.180 4.163 4.340 0.004 0.000 0.202 364 Q C 2.047 177.834 176.000 -0.355 0.000 0.980 364 Q CA 1.042 56.770 55.803 -0.126 0.000 0.840 364 Q CB -0.210 28.511 28.738 -0.028 0.000 0.898 364 Q HN 0.360 nan 8.270 nan 0.000 0.424 365 Y N 0.027 119.863 120.300 -0.774 0.000 2.070 365 Y HA -0.319 4.233 4.550 0.004 0.000 0.280 365 Y C 1.773 177.173 175.900 -0.832 0.000 1.148 365 Y CA 1.695 59.045 58.100 -1.249 0.000 1.125 365 Y CB -0.650 37.011 38.460 -1.331 0.000 0.975 365 Y HN 0.099 nan 8.280 nan 0.000 0.492 366 Y N -0.485 119.343 120.300 -0.786 0.000 2.207 366 Y HA -0.243 4.309 4.550 0.004 0.000 0.287 366 Y C 3.131 178.750 175.900 -0.468 0.000 1.156 366 Y CA 1.975 59.621 58.100 -0.757 0.000 1.182 366 Y CB -0.777 37.105 38.460 -0.965 0.000 0.979 366 Y HN 0.261 nan 8.280 nan 0.000 0.521 367 S N -0.645 114.958 115.700 -0.161 0.000 2.383 367 S HA -0.200 4.273 4.470 0.004 0.000 0.227 367 S C 2.357 176.840 174.600 -0.195 0.000 1.026 367 S CA 1.414 59.559 58.200 -0.091 0.000 0.981 367 S CB -0.677 62.450 63.200 -0.122 0.000 0.818 367 S HN 0.592 nan 8.310 nan 0.000 0.472 368 S N 2.055 117.569 115.700 -0.310 0.000 2.399 368 S HA -0.072 4.401 4.470 0.004 0.000 0.231 368 S C 1.706 176.150 174.600 -0.259 0.000 1.022 368 S CA 1.133 59.197 58.200 -0.227 0.000 0.983 368 S CB -0.982 62.105 63.200 -0.187 0.000 0.803 368 S HN 0.820 nan 8.310 nan 0.000 0.480 369 I N -2.865 117.430 120.570 -0.458 0.000 3.861 369 I HA 0.375 4.547 4.170 0.004 0.000 0.329 369 I C -0.378 175.610 176.117 -0.215 0.000 1.321 369 I CA -0.478 60.600 61.300 -0.370 0.000 1.126 369 I CB -0.238 37.406 38.000 -0.593 0.000 1.018 369 I HN -0.113 nan 8.210 nan 0.000 0.407 370 K N 2.361 122.669 120.400 -0.154 0.000 3.244 370 K HA -0.149 4.173 4.320 0.004 0.000 0.270 370 K C -0.087 176.499 176.600 -0.023 0.000 1.016 370 K CA 0.418 56.667 56.287 -0.063 0.000 0.754 370 K CB -1.340 31.132 32.500 -0.046 0.000 1.326 370 K HN 0.580 nan 8.250 nan 0.000 0.465 371 R N -0.337 120.164 120.500 0.002 0.000 2.563 371 R HA 0.163 4.505 4.340 0.004 0.000 0.443 371 R C 0.002 176.390 176.300 0.147 0.000 0.956 371 R CA -0.487 55.664 56.100 0.085 0.000 1.141 371 R CB -0.056 30.324 30.300 0.133 0.000 1.553 371 R HN 0.168 nan 8.270 nan 0.000 0.577 372 F N 1.338 121.287 119.950 -0.002 0.000 2.578 372 F HA 0.270 4.800 4.527 0.004 0.000 0.376 372 F C 1.507 177.420 175.800 0.189 0.000 1.085 372 F CA 1.989 60.031 58.000 0.070 0.000 1.260 372 F CB 0.736 39.742 39.000 0.011 0.000 1.095 372 F HN 0.536 nan 8.300 nan 0.000 0.573 373 G N 2.999 111.697 108.800 -0.171 0.000 2.184 373 G HA2 -0.309 3.654 3.960 0.004 0.000 0.264 373 G HA3 -0.309 3.654 3.960 0.004 0.000 0.264 373 G C 0.367 175.178 174.900 -0.148 0.000 0.975 373 G CA 0.384 45.321 45.100 -0.271 0.000 0.642 373 G HN 1.184 nan 8.290 nan 0.000 0.536 374 S N -0.428 115.239 115.700 -0.054 0.000 2.596 374 S HA 0.436 4.908 4.470 0.004 0.000 0.260 374 S C 1.377 175.906 174.600 -0.118 0.000 1.336 374 S CA 0.668 58.838 58.200 -0.049 0.000 0.993 374 S CB 1.583 64.792 63.200 0.015 0.000 0.923 374 S HN 0.479 nan 8.310 nan 0.000 0.567 375 K N 0.417 120.767 120.400 -0.082 0.000 2.097 375 K HA -0.063 4.259 4.320 0.004 0.000 0.205 375 K C 2.224 178.761 176.600 -0.105 0.000 1.050 375 K CA 1.096 57.325 56.287 -0.096 0.000 0.938 375 K CB -0.820 31.646 32.500 -0.056 0.000 0.718 375 K HN 0.758 nan 8.250 nan 0.000 0.442 376 A N 0.590 123.372 122.820 -0.062 0.000 1.933 376 A HA -0.224 4.099 4.320 0.004 0.000 0.218 376 A C 2.009 179.452 177.584 -0.235 0.000 1.175 376 A CA 1.679 53.696 52.037 -0.033 0.000 0.628 376 A CB -0.884 18.185 19.000 0.114 0.000 0.814 376 A HN 0.606 nan 8.150 nan 0.000 0.444 377 H N -1.318 117.369 119.070 -0.638 0.000 2.293 377 H HA -0.113 4.446 4.556 0.004 0.000 0.300 377 H C 2.012 176.953 175.328 -0.645 0.000 1.082 377 H CA 1.522 56.845 56.048 -1.209 0.000 1.308 377 H CB -0.062 29.114 29.762 -0.976 0.000 1.375 377 H HN 0.320 nan 8.280 nan 0.000 0.495 378 M N 0.811 120.127 119.600 -0.473 0.000 2.175 378 M HA -0.134 4.348 4.480 0.004 0.000 0.264 378 M C 1.589 177.754 176.300 -0.224 0.000 1.063 378 M CA 1.041 56.101 55.300 -0.400 0.000 1.119 378 M CB -0.701 31.709 32.600 -0.317 0.000 1.377 378 M HN 0.324 nan 8.290 nan 0.000 0.415 379 D N -0.096 120.204 120.400 -0.166 0.000 2.117 379 D HA -0.147 4.496 4.640 0.004 0.000 0.197 379 D C 2.096 178.363 176.300 -0.055 0.000 0.987 379 D CA 1.089 55.035 54.000 -0.090 0.000 0.829 379 D CB -0.225 40.542 40.800 -0.055 0.000 0.961 379 D HN 0.130 nan 8.370 nan 0.000 0.460 380 R N 0.674 121.140 120.500 -0.057 0.000 2.081 380 R HA -0.013 4.330 4.340 0.004 0.000 0.235 380 R C 2.289 178.609 176.300 0.034 0.000 1.131 380 R CA 0.963 57.080 56.100 0.028 0.000 0.960 380 R CB -0.823 29.541 30.300 0.107 0.000 0.856 380 R HN 0.194 nan 8.270 nan 0.000 0.436 381 L N 0.125 121.346 121.223 -0.004 0.000 2.046 381 L HA -0.145 4.198 4.340 0.004 0.000 0.208 381 L C 2.584 179.517 176.870 0.104 0.000 1.077 381 L CA 1.940 56.829 54.840 0.081 0.000 0.747 381 L CB -0.519 41.548 42.059 0.013 0.000 0.896 381 L HN 0.420 nan 8.230 nan 0.000 0.432 382 E N 0.192 120.385 120.200 -0.011 0.000 2.072 382 E HA -0.279 4.074 4.350 0.004 0.000 0.191 382 E C 2.060 178.637 176.600 -0.039 0.000 0.985 382 E CA 1.207 57.574 56.400 -0.056 0.000 0.801 382 E CB 0.089 29.744 29.700 -0.075 0.000 0.750 382 E HN 0.458 nan 8.360 nan 0.000 0.452 383 E N 0.031 120.227 120.200 -0.008 0.000 2.085 383 E HA -0.181 4.171 4.350 0.004 0.000 0.194 383 E C 2.082 178.697 176.600 0.024 0.000 0.994 383 E CA 1.461 57.868 56.400 0.011 0.000 0.801 383 E CB 0.113 29.832 29.700 0.033 0.000 0.743 383 E HN 0.144 nan 8.360 nan 0.000 0.453 384 V N 1.392 121.329 119.914 0.039 0.000 2.358 384 V HA -0.248 3.875 4.120 0.004 0.000 0.246 384 V C 2.319 178.434 176.094 0.035 0.000 1.047 384 V CA 2.038 64.340 62.300 0.003 0.000 1.035 384 V CB -0.870 30.874 31.823 -0.132 0.000 0.658 384 V HN 0.393 nan 8.190 nan 0.000 0.452 385 N N 0.299 119.013 118.700 0.023 0.000 2.104 385 N HA -0.208 4.534 4.740 0.004 0.000 0.190 385 N C 1.813 177.218 175.510 -0.175 0.000 1.024 385 N CA 1.661 54.527 53.050 -0.306 0.000 0.853 385 N CB -0.164 37.811 38.487 -0.854 0.000 1.008 385 N HN 0.409 nan 8.380 nan 0.000 0.424 386 K N 0.095 120.427 120.400 -0.113 0.000 2.057 386 K HA -0.147 4.176 4.320 0.004 0.000 0.207 386 K C 1.947 178.536 176.600 -0.018 0.000 1.049 386 K CA 1.231 57.477 56.287 -0.069 0.000 0.931 386 K CB -0.145 32.325 32.500 -0.050 0.000 0.714 386 K HN 0.352 nan 8.250 nan 0.000 0.440 387 E N 0.929 121.140 120.200 0.018 0.000 2.077 387 E HA -0.184 4.168 4.350 0.004 0.000 0.193 387 E C 1.962 178.609 176.600 0.077 0.000 0.989 387 E CA 0.981 57.418 56.400 0.062 0.000 0.800 387 E CB 0.032 29.801 29.700 0.114 0.000 0.746 387 E HN 0.230 nan 8.360 nan 0.000 0.452 388 I N 0.716 121.337 120.570 0.085 0.000 2.142 388 I HA -0.272 3.900 4.170 0.004 0.000 0.240 388 I C 2.645 178.791 176.117 0.049 0.000 1.078 388 I CA 1.508 62.870 61.300 0.104 0.000 1.343 388 I CB -0.356 37.723 38.000 0.131 0.000 1.046 388 I HN 0.225 nan 8.210 nan 0.000 0.405 389 E N 0.517 120.718 120.200 0.002 0.000 2.085 389 E HA -0.276 4.076 4.350 0.004 0.000 0.194 389 E C 2.248 178.846 176.600 -0.003 0.000 0.994 389 E CA 1.825 58.215 56.400 -0.017 0.000 0.801 389 E CB -0.030 29.636 29.700 -0.057 0.000 0.743 389 E HN 0.335 nan 8.360 nan 0.000 0.453 390 S N -1.232 114.469 115.700 0.003 0.000 2.414 390 S HA -0.080 4.392 4.470 0.004 0.000 0.227 390 S C 1.901 176.512 174.600 0.018 0.000 1.022 390 S CA 1.646 59.851 58.200 0.007 0.000 0.958 390 S CB -0.118 63.087 63.200 0.007 0.000 0.797 390 S HN 0.495 nan 8.310 nan 0.000 0.493 391 T N -3.546 111.027 114.554 0.032 0.000 3.043 391 T HA 0.390 4.742 4.350 0.004 0.000 0.272 391 T C 0.714 175.437 174.700 0.038 0.000 0.990 391 T CA 0.793 62.913 62.100 0.033 0.000 0.897 391 T CB 0.059 68.952 68.868 0.041 0.000 1.111 391 T HN 0.285 nan 8.240 nan 0.000 0.529 392 S N -0.539 115.190 115.700 0.049 0.000 2.857 392 S HA -0.155 4.318 4.470 0.004 0.000 0.268 392 S C 0.339 174.987 174.600 0.079 0.000 1.297 392 S CA 1.530 59.762 58.200 0.054 0.000 1.280 392 S CB -2.013 61.206 63.200 0.033 0.000 1.562 392 S HN 1.015 nan 8.310 nan 0.000 0.661 393 T N -0.654 113.961 114.554 0.102 0.000 2.626 393 T HA 0.706 5.058 4.350 0.004 0.000 0.299 393 T C -2.094 172.754 174.700 0.247 0.000 1.181 393 T CA 0.041 62.220 62.100 0.131 0.000 1.053 393 T CB 1.503 70.377 68.868 0.011 0.000 1.566 393 T HN 0.834 nan 8.240 nan 0.000 0.486 394 Y N -0.453 119.855 120.300 0.014 0.000 2.641 394 Y HA 0.731 5.283 4.550 0.004 0.000 0.333 394 Y C -1.560 174.356 175.900 0.028 0.000 1.174 394 Y CA -1.243 56.878 58.100 0.035 0.000 1.057 394 Y CB 0.892 39.394 38.460 0.069 0.000 1.322 394 Y HN 0.382 nan 8.280 nan 0.000 0.457 395 Q N 3.044 122.888 119.800 0.074 0.000 2.256 395 Q HA 0.499 4.842 4.340 0.004 0.000 0.257 395 Q C -0.808 175.252 176.000 0.099 0.000 0.936 395 Q CA -0.766 55.035 55.803 -0.003 0.000 0.903 395 Q CB 2.685 31.449 28.738 0.043 0.000 1.263 395 Q HN 0.827 nan 8.270 nan 0.000 0.440 396 L N 1.967 123.213 121.223 0.040 0.000 2.395 396 L HA 0.278 4.620 4.340 0.004 0.000 0.269 396 L C 0.859 177.774 176.870 0.075 0.000 1.133 396 L CA -0.519 54.392 54.840 0.118 0.000 0.812 396 L CB 0.447 42.554 42.059 0.080 0.000 1.125 396 L HN 0.246 nan 8.230 nan 0.000 0.452 397 K N 1.240 121.675 120.400 0.060 0.000 2.180 397 K HA 0.056 4.378 4.320 0.004 0.000 0.251 397 K C 0.213 176.797 176.600 -0.026 0.000 1.014 397 K CA -0.530 55.765 56.287 0.013 0.000 0.913 397 K CB 0.699 33.192 32.500 -0.012 0.000 1.008 397 K HN 0.466 nan 8.250 nan 0.000 0.490 398 D N 0.816 121.201 120.400 -0.026 0.000 2.123 398 D HA -0.158 4.484 4.640 0.004 0.000 0.196 398 D C 1.799 178.068 176.300 -0.052 0.000 0.992 398 D CA 2.028 56.003 54.000 -0.041 0.000 0.833 398 D CB -0.335 40.447 40.800 -0.029 0.000 0.954 398 D HN 0.736 nan 8.370 nan 0.000 0.455 399 T N -1.303 113.216 114.554 -0.060 0.000 2.788 399 T HA -0.126 4.227 4.350 0.004 0.000 0.268 399 T C 1.773 176.387 174.700 -0.144 0.000 1.044 399 T CA 1.096 63.163 62.100 -0.056 0.000 1.139 399 T CB -0.322 68.531 68.868 -0.025 0.000 0.867 399 T HN 0.205 nan 8.240 nan 0.000 0.454 400 E N 0.705 120.729 120.200 -0.293 0.000 2.107 400 E HA 0.077 4.430 4.350 0.004 0.000 0.191 400 E C 2.062 178.719 176.600 0.095 0.000 0.982 400 E CA 0.671 56.900 56.400 -0.286 0.000 0.809 400 E CB -0.248 29.335 29.700 -0.196 0.000 0.756 400 E HN 0.309 nan 8.360 nan 0.000 0.459 401 L N 1.118 122.338 121.223 -0.004 0.000 2.017 401 L HA -0.156 4.187 4.340 0.004 0.000 0.208 401 L C 2.029 178.872 176.870 -0.045 0.000 1.073 401 L CA 1.539 56.331 54.840 -0.080 0.000 0.745 401 L CB -0.188 41.776 42.059 -0.159 0.000 0.894 401 L HN 0.104 nan 8.230 nan 0.000 0.432 402 I N -1.625 118.941 120.570 -0.006 0.000 2.179 402 I HA -0.349 3.823 4.170 0.004 0.000 0.242 402 I C 2.397 178.598 176.117 0.141 0.000 1.088 402 I CA 1.813 63.129 61.300 0.027 0.000 1.357 402 I CB -0.522 37.492 38.000 0.024 0.000 1.051 402 I HN 0.371 nan 8.210 nan 0.000 0.409 403 Y N 1.638 122.005 120.300 0.110 0.000 2.145 403 Y HA -0.178 4.375 4.550 0.004 0.000 0.286 403 Y C 2.394 178.477 175.900 0.305 0.000 1.145 403 Y CA 1.664 59.908 58.100 0.240 0.000 1.148 403 Y CB -0.798 37.789 38.460 0.212 0.000 0.981 403 Y HN 0.076 nan 8.280 nan 0.000 0.507 404 G N 0.027 109.013 108.800 0.311 0.000 2.421 404 G HA2 -0.285 3.677 3.960 0.004 0.000 0.216 404 G HA3 -0.285 3.677 3.960 0.004 0.000 0.216 404 G C 1.825 176.696 174.900 -0.047 0.000 1.171 404 G CA 1.139 46.331 45.100 0.154 0.000 0.775 404 G HN 0.631 nan 8.290 nan 0.000 0.543 405 A N 0.952 123.733 122.820 -0.064 0.000 1.865 405 A HA -0.057 4.265 4.320 0.004 0.000 0.217 405 A C 2.311 179.918 177.584 0.039 0.000 1.191 405 A CA 2.075 54.063 52.037 -0.082 0.000 0.623 405 A CB -0.440 18.525 19.000 -0.058 0.000 0.826 405 A HN 0.375 nan 8.150 nan 0.000 0.444 406 K N -1.402 119.077 120.400 0.132 0.000 2.103 406 K HA -0.199 4.123 4.320 0.004 0.000 0.207 406 K C 1.924 178.583 176.600 0.099 0.000 1.048 406 K CA 1.845 58.289 56.287 0.263 0.000 0.930 406 K CB -0.335 32.361 32.500 0.326 0.000 0.716 406 K HN 0.660 nan 8.250 nan 0.000 0.444 407 H N -0.174 118.806 119.070 -0.149 0.000 2.470 407 H HA 0.068 4.627 4.556 0.004 0.000 0.289 407 H C 1.866 177.041 175.328 -0.255 0.000 1.033 407 H CA 1.012 56.865 56.048 -0.324 0.000 1.331 407 H CB -0.062 29.425 29.762 -0.459 0.000 1.414 407 H HN 0.250 nan 8.280 nan 0.000 0.545 408 A N 0.399 123.099 122.820 -0.199 0.000 1.933 408 A HA -0.196 4.126 4.320 0.004 0.000 0.218 408 A C 2.031 179.536 177.584 -0.133 0.000 1.175 408 A CA 1.421 53.203 52.037 -0.424 0.000 0.628 408 A CB -0.865 17.476 19.000 -1.099 0.000 0.814 408 A HN 0.589 nan 8.150 nan 0.000 0.444 409 W N 0.911 122.141 121.300 -0.116 0.000 2.379 409 W HA -0.093 4.570 4.660 0.004 0.000 0.307 409 W C 2.315 178.767 176.519 -0.112 0.000 1.200 409 W CA 1.437 58.797 57.345 0.025 0.000 1.297 409 W CB -0.731 28.754 29.460 0.042 0.000 1.140 409 W HN 0.356 nan 8.180 nan 0.000 0.507 410 R N 0.378 120.755 120.500 -0.205 0.000 2.139 410 R HA -0.191 4.152 4.340 0.004 0.000 0.243 410 R C 1.378 177.453 176.300 -0.375 0.000 1.145 410 R CA 1.831 57.550 56.100 -0.636 0.000 0.976 410 R CB -0.493 28.961 30.300 -1.409 0.000 0.866 410 R HN 0.108 nan 8.270 nan 0.000 0.449 411 N N 0.093 118.652 118.700 -0.234 0.000 2.336 411 N HA 0.043 4.786 4.740 0.004 0.000 0.189 411 N C -0.444 175.008 175.510 -0.096 0.000 1.113 411 N CA 0.545 53.495 53.050 -0.166 0.000 0.858 411 N CB 0.689 39.092 38.487 -0.141 0.000 0.970 411 N HN 0.147 nan 8.380 nan 0.000 0.471 412 A N 1.167 123.983 122.820 -0.006 0.000 2.541 412 A HA 0.147 4.470 4.320 0.004 0.000 0.293 412 A C 1.425 179.002 177.584 -0.012 0.000 1.307 412 A CA -0.132 51.920 52.037 0.024 0.000 0.978 412 A CB -0.216 18.869 19.000 0.142 0.000 1.111 412 A HN 0.273 nan 8.150 nan 0.000 0.535 413 S N 2.673 118.324 115.700 -0.083 0.000 2.474 413 S HA -0.126 4.346 4.470 0.004 0.000 0.235 413 S C 1.422 175.984 174.600 -0.063 0.000 0.997 413 S CA 0.981 59.136 58.200 -0.076 0.000 0.949 413 S CB -0.183 62.935 63.200 -0.136 0.000 0.766 413 S HN 0.755 nan 8.310 nan 0.000 0.517 414 R N -0.415 120.016 120.500 -0.115 0.000 2.317 414 R HA 0.267 4.610 4.340 0.004 0.000 0.208 414 R C 0.077 176.404 176.300 0.045 0.000 0.914 414 R CA -0.016 56.035 56.100 -0.083 0.000 1.060 414 R CB -0.081 29.961 30.300 -0.429 0.000 1.015 414 R HN 0.422 nan 8.270 nan 0.000 0.498 415 C N 0.622 119.940 119.300 0.031 0.000 2.265 415 C HA 0.228 4.690 4.460 0.004 0.000 0.332 415 C C 1.865 176.856 174.990 0.001 0.000 1.248 415 C CA -0.663 58.402 59.018 0.077 0.000 1.727 415 C CB 0.580 28.431 27.740 0.186 0.000 2.348 415 C HN 0.270 nan 8.230 nan 0.000 0.519 416 V N 5.966 125.827 119.914 -0.087 0.000 3.306 416 V HA 0.193 4.315 4.120 0.004 0.000 0.264 416 V C 1.811 177.968 176.094 0.106 0.000 1.149 416 V CA 2.121 64.279 62.300 -0.236 0.000 1.143 416 V CB -0.119 31.559 31.823 -0.242 0.000 0.767 416 V HN 1.070 nan 8.190 nan 0.000 0.476 417 G N -0.634 108.247 108.800 0.135 0.000 3.314 417 G HA2 0.034 3.997 3.960 0.004 0.000 0.238 417 G HA3 0.034 3.997 3.960 0.004 0.000 0.238 417 G C 1.250 176.217 174.900 0.112 0.000 1.184 417 G CA -0.320 44.864 45.100 0.140 0.000 0.806 417 G HN 0.440 nan 8.290 nan 0.000 0.536 418 R N -0.204 120.322 120.500 0.043 0.000 2.285 418 R HA 0.115 4.457 4.340 0.004 0.000 0.213 418 R C 2.024 177.851 176.300 -0.788 0.000 1.068 418 R CA 0.157 56.019 56.100 -0.396 0.000 1.004 418 R CB -0.168 29.988 30.300 -0.240 0.000 0.873 418 R HN 0.446 nan 8.270 nan 0.000 0.467 419 I N 1.066 121.257 120.570 -0.631 0.000 2.530 419 I HA -0.262 3.910 4.170 0.004 0.000 0.257 419 I C 1.285 177.204 176.117 -0.331 0.000 1.179 419 I CA 1.315 62.315 61.300 -0.500 0.000 1.440 419 I CB 0.150 38.091 38.000 -0.097 0.000 1.087 419 I HN 0.218 nan 8.210 nan 0.000 0.440 420 Q N 0.418 119.998 119.800 -0.368 0.000 2.360 420 Q HA -0.100 4.242 4.340 0.004 0.000 0.202 420 Q C 1.629 177.124 176.000 -0.841 0.000 0.915 420 Q CA 0.383 55.967 55.803 -0.364 0.000 0.943 420 Q CB -0.174 28.531 28.738 -0.054 0.000 1.064 420 Q HN 0.786 nan 8.270 nan 0.000 0.511 421 W N 1.448 121.927 121.300 -1.369 0.000 2.325 421 W HA -0.239 4.423 4.660 0.004 0.000 0.299 421 W C 1.406 177.556 176.519 -0.613 0.000 1.215 421 W CA 1.628 58.031 57.345 -1.571 0.000 1.244 421 W CB -1.244 27.479 29.460 -1.229 0.000 1.140 421 W HN 0.158 nan 8.180 nan 0.000 0.523 422 S N 1.234 115.958 115.700 -1.627 0.000 2.481 422 S HA -0.075 4.398 4.470 0.004 0.000 0.231 422 S C 0.658 174.936 174.600 -0.536 0.000 0.996 422 S CA 0.685 58.075 58.200 -1.349 0.000 0.942 422 S CB -0.409 61.932 63.200 -1.432 0.000 0.768 422 S HN 0.103 nan 8.310 nan 0.000 0.520 423 K N 1.778 121.971 120.400 -0.345 0.000 2.319 423 K HA 0.551 4.874 4.320 0.004 0.000 0.237 423 K C -1.102 175.568 176.600 0.117 0.000 1.113 423 K CA -0.193 56.044 56.287 -0.083 0.000 1.072 423 K CB 0.770 33.262 32.500 -0.014 0.000 1.734 423 K HN 0.289 nan 8.250 nan 0.000 0.429 424 L N 1.164 122.453 121.223 0.110 0.000 2.381 424 L HA 0.429 4.772 4.340 0.004 0.000 0.274 424 L C -1.254 175.626 176.870 0.017 0.000 0.988 424 L CA -0.677 54.280 54.840 0.194 0.000 0.824 424 L CB 2.022 44.278 42.059 0.329 0.000 1.263 424 L HN 0.313 nan 8.230 nan 0.000 0.410 425 Q N 3.351 123.123 119.800 -0.048 0.000 2.322 425 Q HA 0.538 4.880 4.340 0.004 0.000 0.256 425 Q C -1.595 174.111 176.000 -0.490 0.000 0.960 425 Q CA -0.218 55.401 55.803 -0.307 0.000 0.934 425 Q CB 1.259 29.783 28.738 -0.357 0.000 1.200 425 Q HN 0.553 nan 8.270 nan 0.000 0.435 426 V N 6.084 125.701 119.914 -0.496 0.000 2.370 426 V HA 0.417 4.539 4.120 0.004 0.000 0.279 426 V C -0.632 175.114 176.094 -0.579 0.000 1.029 426 V CA -0.465 61.592 62.300 -0.405 0.000 0.870 426 V CB 0.373 32.066 31.823 -0.217 0.000 0.984 426 V HN 0.649 nan 8.190 nan 0.000 0.451 427 F N 2.597 122.410 119.950 -0.228 0.000 2.404 427 F HA 0.372 4.901 4.527 0.004 0.000 0.354 427 F C 0.491 176.131 175.800 -0.266 0.000 1.122 427 F CA -0.853 57.015 58.000 -0.221 0.000 1.080 427 F CB 1.187 40.060 39.000 -0.212 0.000 1.131 427 F HN 0.409 nan 8.300 nan 0.000 0.471 428 D N 3.307 123.671 120.400 -0.059 0.000 2.393 428 D HA 0.326 4.968 4.640 0.004 0.000 0.232 428 D C 0.146 176.284 176.300 -0.270 0.000 1.192 428 D CA 0.124 54.026 54.000 -0.164 0.000 0.882 428 D CB 1.081 41.825 40.800 -0.093 0.000 1.038 428 D HN 0.620 nan 8.370 nan 0.000 0.499 429 A N 4.565 127.045 122.820 -0.567 0.000 2.610 429 A HA 0.154 4.476 4.320 0.004 0.000 0.286 429 A C 1.639 178.951 177.584 -0.454 0.000 1.306 429 A CA -0.382 51.072 52.037 -0.971 0.000 0.942 429 A CB -0.030 17.863 19.000 -1.845 0.000 1.112 429 A HN 0.522 nan 8.150 nan 0.000 0.527 430 R N 0.488 120.842 120.500 -0.243 0.000 2.285 430 R HA -0.086 4.256 4.340 0.004 0.000 0.213 430 R C 0.626 176.886 176.300 -0.067 0.000 1.068 430 R CA 1.230 57.252 56.100 -0.130 0.000 1.004 430 R CB 0.050 30.318 30.300 -0.053 0.000 0.873 430 R HN 0.674 nan 8.270 nan 0.000 0.467 431 D N -0.907 119.490 120.400 -0.005 0.000 2.339 431 D HA -0.051 4.591 4.640 0.004 0.000 0.217 431 D C 0.236 176.625 176.300 0.148 0.000 1.050 431 D CA -0.280 53.766 54.000 0.077 0.000 0.856 431 D CB -0.491 40.377 40.800 0.114 0.000 0.922 431 D HN -0.015 nan 8.370 nan 0.000 0.518 432 C N 1.580 120.970 119.300 0.150 0.000 2.637 432 C HA 0.440 4.902 4.460 0.004 0.000 0.418 432 C C 1.820 177.003 174.990 0.322 0.000 1.319 432 C CA 0.734 59.932 59.018 0.299 0.000 1.949 432 C CB -0.214 27.756 27.740 0.384 0.000 2.639 432 C HN 0.555 nan 8.230 nan 0.000 0.594 433 T N 0.638 115.410 114.554 0.363 0.000 2.986 433 T HA 0.262 4.615 4.350 0.004 0.000 0.264 433 T C 0.364 175.237 174.700 0.289 0.000 0.964 433 T CA 0.590 62.922 62.100 0.387 0.000 0.895 433 T CB -0.098 68.915 68.868 0.241 0.000 1.163 433 T HN 0.877 nan 8.240 nan 0.000 0.517 434 T N -1.954 112.752 114.554 0.255 0.000 2.887 434 T HA 0.803 5.155 4.350 0.004 0.000 0.292 434 T C 1.403 176.189 174.700 0.143 0.000 1.087 434 T CA -0.205 61.993 62.100 0.164 0.000 1.009 434 T CB 1.433 70.411 68.868 0.183 0.000 1.203 434 T HN 0.060 nan 8.240 nan 0.000 0.518 435 A N 0.031 122.917 122.820 0.110 0.000 1.933 435 A HA -0.017 4.305 4.320 0.004 0.000 0.218 435 A C 1.964 179.495 177.584 -0.088 0.000 1.175 435 A CA 1.754 53.822 52.037 0.052 0.000 0.628 435 A CB -1.422 17.679 19.000 0.168 0.000 0.814 435 A HN 0.989 nan 8.150 nan 0.000 0.444 436 H N -0.719 118.372 119.070 0.035 0.000 2.389 436 H HA 0.026 4.584 4.556 0.004 0.000 0.299 436 H C 2.352 177.673 175.328 -0.013 0.000 1.081 436 H CA 1.347 57.349 56.048 -0.077 0.000 1.345 436 H CB -0.298 29.529 29.762 0.108 0.000 1.393 436 H HN 0.479 nan 8.280 nan 0.000 0.520 437 G N 0.105 109.023 108.800 0.196 0.000 2.418 437 G HA2 -0.255 3.707 3.960 0.004 0.000 0.217 437 G HA3 -0.255 3.707 3.960 0.004 0.000 0.217 437 G C 1.612 176.681 174.900 0.282 0.000 1.158 437 G CA 0.936 46.170 45.100 0.224 0.000 0.771 437 G HN 0.288 nan 8.290 nan 0.000 0.545 438 M N -0.534 119.155 119.600 0.148 0.000 2.117 438 M HA 0.052 4.534 4.480 0.004 0.000 0.262 438 M C 2.307 178.663 176.300 0.092 0.000 1.065 438 M CA 1.233 56.555 55.300 0.038 0.000 1.114 438 M CB -0.402 31.991 32.600 -0.344 0.000 1.361 438 M HN 0.301 nan 8.290 nan 0.000 0.408 439 F N 1.311 121.072 119.950 -0.315 0.000 2.095 439 F HA -0.295 4.234 4.527 0.004 0.000 0.298 439 F C 2.113 177.816 175.800 -0.163 0.000 1.104 439 F CA 2.016 59.768 58.000 -0.413 0.000 1.232 439 F CB -0.268 38.116 39.000 -1.027 0.000 0.987 439 F HN 0.159 nan 8.300 nan 0.000 0.475 440 N N -0.472 118.118 118.700 -0.182 0.000 2.069 440 N HA -0.263 4.479 4.740 0.004 0.000 0.191 440 N C 1.819 177.186 175.510 -0.238 0.000 1.031 440 N CA 2.051 54.939 53.050 -0.269 0.000 0.852 440 N CB -0.726 37.670 38.487 -0.152 0.000 1.018 440 N HN 0.486 nan 8.380 nan 0.000 0.423 441 Y N 0.332 120.605 120.300 -0.046 0.000 2.165 441 Y HA -0.108 4.445 4.550 0.004 0.000 0.286 441 Y C 2.143 178.002 175.900 -0.068 0.000 1.155 441 Y CA 1.215 59.306 58.100 -0.014 0.000 1.164 441 Y CB -0.096 38.486 38.460 0.204 0.000 0.978 441 Y HN 0.133 nan 8.280 nan 0.000 0.513 442 I N -1.759 118.890 120.570 0.131 0.000 2.315 442 I HA -0.324 3.849 4.170 0.004 0.000 0.248 442 I C 2.292 178.326 176.117 -0.139 0.000 1.117 442 I CA 0.659 61.965 61.300 0.010 0.000 1.404 442 I CB -0.423 37.581 38.000 0.007 0.000 1.071 442 I HN 0.320 nan 8.210 nan 0.000 0.419 443 C N 0.815 119.925 119.300 -0.317 0.000 2.429 443 C HA -0.135 4.328 4.460 0.004 0.000 0.277 443 C C 2.628 177.503 174.990 -0.192 0.000 1.262 443 C CA 0.908 59.721 59.018 -0.342 0.000 1.733 443 C CB -1.328 26.082 27.740 -0.550 0.000 2.010 443 C HN 0.544 nan 8.230 nan 0.000 0.483 444 N N -0.210 118.370 118.700 -0.201 0.000 2.166 444 N HA -0.140 4.602 4.740 0.004 0.000 0.186 444 N C 1.437 176.835 175.510 -0.186 0.000 1.019 444 N CA 1.355 54.286 53.050 -0.198 0.000 0.856 444 N CB -0.775 37.545 38.487 -0.278 0.000 0.993 444 N HN 0.767 nan 8.380 nan 0.000 0.426 445 H N 0.085 118.977 119.070 -0.296 0.000 2.299 445 H HA 0.014 4.572 4.556 0.004 0.000 0.302 445 H C 1.841 177.148 175.328 -0.036 0.000 1.078 445 H CA 1.308 57.212 56.048 -0.240 0.000 1.323 445 H CB 0.138 29.807 29.762 -0.154 0.000 1.381 445 H HN -0.107 nan 8.280 nan 0.000 0.498 446 V N 1.097 121.102 119.914 0.152 0.000 2.332 446 V HA -0.263 3.859 4.120 0.004 0.000 0.248 446 V C 2.487 178.637 176.094 0.093 0.000 1.055 446 V CA 2.270 64.630 62.300 0.099 0.000 1.038 446 V CB -0.511 31.300 31.823 -0.021 0.000 0.651 446 V HN 0.415 nan 8.190 nan 0.000 0.450 447 K N -1.015 119.414 120.400 0.048 0.000 2.057 447 K HA -0.223 4.099 4.320 0.004 0.000 0.206 447 K C 2.253 178.896 176.600 0.072 0.000 1.050 447 K CA 1.792 58.102 56.287 0.038 0.000 0.935 447 K CB -0.322 32.181 32.500 0.006 0.000 0.715 447 K HN 0.545 nan 8.250 nan 0.000 0.439 448 Y N 0.660 120.960 120.300 -0.001 0.000 2.181 448 Y HA -0.192 4.360 4.550 0.004 0.000 0.288 448 Y C 1.933 177.891 175.900 0.096 0.000 1.146 448 Y CA 1.705 59.834 58.100 0.047 0.000 1.164 448 Y CB -0.323 38.173 38.460 0.059 0.000 0.982 448 Y HN 0.141 nan 8.280 nan 0.000 0.515 449 A N -0.658 122.303 122.820 0.234 0.000 1.898 449 A HA -0.140 4.183 4.320 0.004 0.000 0.216 449 A C 2.212 179.846 177.584 0.085 0.000 1.181 449 A CA 2.133 54.289 52.037 0.198 0.000 0.620 449 A CB -1.310 17.898 19.000 0.347 0.000 0.819 449 A HN 0.502 nan 8.150 nan 0.000 0.442 450 T N -0.154 114.448 114.554 0.079 0.000 2.674 450 T HA -0.138 4.214 4.350 0.004 0.000 0.265 450 T C 1.105 175.801 174.700 -0.007 0.000 1.039 450 T CA 1.501 63.633 62.100 0.053 0.000 1.150 450 T CB -0.435 68.462 68.868 0.049 0.000 0.864 450 T HN 0.659 nan 8.240 nan 0.000 0.427 451 N N 1.074 119.743 118.700 -0.052 0.000 2.725 451 N HA -0.229 4.514 4.740 0.004 0.000 0.251 451 N C -0.265 175.211 175.510 -0.057 0.000 1.031 451 N CA 0.814 53.808 53.050 -0.092 0.000 0.720 451 N CB -1.534 36.857 38.487 -0.161 0.000 0.930 451 N HN 0.606 nan 8.380 nan 0.000 0.543 452 K N -2.598 117.781 120.400 -0.035 0.000 3.130 452 K HA -0.229 4.093 4.320 0.004 0.000 0.282 452 K C 1.026 177.603 176.600 -0.037 0.000 1.145 452 K CA 1.061 57.329 56.287 -0.032 0.000 0.831 452 K CB -1.770 30.709 32.500 -0.035 0.000 1.226 452 K HN 0.992 nan 8.250 nan 0.000 0.478 453 G N 0.677 109.460 108.800 -0.029 0.000 2.253 453 G HA2 -0.303 3.660 3.960 0.004 0.000 0.209 453 G HA3 -0.303 3.660 3.960 0.004 0.000 0.209 453 G C -0.170 174.706 174.900 -0.040 0.000 0.997 453 G CA 0.101 45.181 45.100 -0.033 0.000 0.640 453 G HN 0.459 nan 8.290 nan 0.000 0.496 454 N N 1.194 119.861 118.700 -0.056 0.000 2.918 454 N HA 0.449 5.191 4.740 0.004 0.000 0.247 454 N C 0.136 175.606 175.510 -0.067 0.000 1.117 454 N CA -0.713 52.285 53.050 -0.085 0.000 1.005 454 N CB -0.041 38.394 38.487 -0.087 0.000 1.297 454 N HN 0.109 nan 8.380 nan 0.000 0.513 455 L N 2.543 123.747 121.223 -0.031 0.000 2.525 455 L HA 0.070 4.413 4.340 0.004 0.000 0.278 455 L C 0.666 177.636 176.870 0.166 0.000 1.218 455 L CA 0.998 55.898 54.840 0.099 0.000 0.878 455 L CB 0.253 42.467 42.059 0.258 0.000 1.127 455 L HN 0.405 nan 8.230 nan 0.000 0.492 456 R N 1.611 122.225 120.500 0.191 0.000 2.561 456 R HA 0.436 4.779 4.340 0.004 0.000 0.297 456 R C -0.541 175.948 176.300 0.315 0.000 0.969 456 R CA -0.676 55.564 56.100 0.234 0.000 0.879 456 R CB 1.686 31.992 30.300 0.011 0.000 1.178 456 R HN 0.577 nan 8.270 nan 0.000 0.445 457 S N 1.529 117.427 115.700 0.330 0.000 2.549 457 S HA 0.424 4.896 4.470 0.004 0.000 0.286 457 S C -0.236 174.466 174.600 0.170 0.000 1.314 457 S CA -0.155 58.150 58.200 0.175 0.000 1.062 457 S CB 1.130 64.407 63.200 0.129 0.000 0.865 457 S HN 0.697 nan 8.310 nan 0.000 0.498 458 A N 2.719 125.597 122.820 0.097 0.000 2.606 458 A HA 0.841 5.164 4.320 0.004 0.000 0.293 458 A C -1.257 176.345 177.584 0.031 0.000 1.082 458 A CA -0.677 51.359 52.037 -0.001 0.000 0.685 458 A CB 1.231 20.205 19.000 -0.042 0.000 1.284 458 A HN 0.809 nan 8.150 nan 0.000 0.408 459 I N 0.315 120.898 120.570 0.023 0.000 2.692 459 I HA 0.626 4.799 4.170 0.004 0.000 0.293 459 I C -1.260 174.942 176.117 0.143 0.000 1.200 459 I CA -0.078 61.341 61.300 0.199 0.000 1.036 459 I CB 2.393 40.482 38.000 0.149 0.000 1.258 459 I HN 0.602 nan 8.210 nan 0.000 0.421 460 T N 7.856 122.520 114.554 0.183 0.000 2.792 460 T HA 0.585 4.937 4.350 0.004 0.000 0.280 460 T C -0.448 174.052 174.700 -0.333 0.000 0.990 460 T CA -0.236 61.826 62.100 -0.064 0.000 0.960 460 T CB 1.017 69.858 68.868 -0.045 0.000 0.939 460 T HN 0.310 nan 8.240 nan 0.000 0.439 461 I N 4.086 124.378 120.570 -0.463 0.000 2.354 461 I HA 0.410 4.582 4.170 0.004 0.000 0.286 461 I C -0.543 175.260 176.117 -0.524 0.000 1.007 461 I CA -0.678 60.365 61.300 -0.428 0.000 1.167 461 I CB 0.715 38.458 38.000 -0.429 0.000 1.320 461 I HN 0.459 nan 8.210 nan 0.000 0.458 462 F N 6.486 126.358 119.950 -0.130 0.000 2.368 462 F HA 0.434 4.963 4.527 0.004 0.000 0.315 462 F C -1.825 173.838 175.800 -0.227 0.000 1.145 462 F CA -2.412 55.428 58.000 -0.265 0.000 1.095 462 F CB -0.198 38.671 39.000 -0.218 0.000 1.286 462 F HN 0.234 nan 8.300 nan 0.000 0.530 463 P HA -0.075 nan 4.420 nan 0.000 0.263 463 P C -0.854 176.377 177.300 -0.116 0.000 1.168 463 P CA 0.126 63.042 63.100 -0.306 0.000 0.759 463 P CB 0.152 31.443 31.700 -0.682 0.000 0.782 464 Q N 3.333 123.028 119.800 -0.175 0.000 2.443 464 Q HA 0.158 4.500 4.340 0.004 0.000 0.232 464 Q C 0.188 176.062 176.000 -0.210 0.000 1.026 464 Q CA -0.657 54.854 55.803 -0.486 0.000 0.924 464 Q CB 0.763 28.890 28.738 -1.017 0.000 1.256 464 Q HN 0.336 nan 8.270 nan 0.000 0.519 465 R N 0.323 120.702 120.500 -0.200 0.000 2.590 465 R HA 0.034 4.376 4.340 0.004 0.000 0.274 465 R C 0.156 176.412 176.300 -0.075 0.000 1.061 465 R CA 0.970 57.033 56.100 -0.061 0.000 1.081 465 R CB 0.565 30.830 30.300 -0.059 0.000 0.984 465 R HN 0.970 nan 8.270 nan 0.000 0.448 466 T N -0.739 113.816 114.554 0.002 0.000 3.518 466 T HA -0.007 4.345 4.350 0.004 0.000 0.211 466 T C 1.019 175.729 174.700 0.017 0.000 0.940 466 T CA 0.264 62.358 62.100 -0.010 0.000 1.307 466 T CB -0.301 68.561 68.868 -0.009 0.000 1.392 466 T HN 0.718 nan 8.240 nan 0.000 0.382 467 D N 1.142 121.581 120.400 0.066 0.000 2.349 467 D HA 0.247 4.889 4.640 0.004 0.000 0.214 467 D C 1.651 177.998 176.300 0.079 0.000 1.063 467 D CA 0.874 54.920 54.000 0.077 0.000 0.847 467 D CB -0.236 40.628 40.800 0.107 0.000 0.933 467 D HN 0.943 nan 8.370 nan 0.000 0.513 468 G N 1.059 109.909 108.800 0.083 0.000 2.176 468 G HA2 -0.328 3.635 3.960 0.004 0.000 0.253 468 G HA3 -0.328 3.635 3.960 0.004 0.000 0.253 468 G C 1.032 175.956 174.900 0.040 0.000 0.979 468 G CA 0.446 45.576 45.100 0.049 0.000 0.641 468 G HN 0.463 nan 8.290 nan 0.000 0.530 469 K N -0.658 119.787 120.400 0.075 0.000 2.355 469 K HA 0.274 4.597 4.320 0.004 0.000 0.198 469 K C 0.648 177.072 176.600 -0.293 0.000 1.039 469 K CA 0.309 56.546 56.287 -0.084 0.000 1.075 469 K CB 0.381 32.823 32.500 -0.096 0.000 0.870 469 K HN 0.495 nan 8.250 nan 0.000 0.540 470 H N 0.355 119.437 119.070 0.020 0.000 2.549 470 H HA 0.183 4.741 4.556 0.004 0.000 0.253 470 H C -1.035 174.315 175.328 0.037 0.000 1.170 470 H CA -0.845 55.211 56.048 0.013 0.000 0.943 470 H CB 0.133 29.920 29.762 0.041 0.000 1.849 470 H HN -0.005 nan 8.280 nan 0.000 0.603 471 D N 0.379 120.842 120.400 0.106 0.000 2.423 471 D HA 0.003 4.646 4.640 0.004 0.000 0.238 471 D C -0.047 176.319 176.300 0.110 0.000 1.142 471 D CA 0.498 54.591 54.000 0.154 0.000 0.884 471 D CB 0.550 41.409 40.800 0.098 0.000 1.199 471 D HN 0.101 nan 8.370 nan 0.000 0.438 472 F N 1.788 121.776 119.950 0.064 0.000 2.404 472 F HA 0.434 4.963 4.527 0.004 0.000 0.339 472 F C 0.857 176.691 175.800 0.057 0.000 1.105 472 F CA -0.355 57.667 58.000 0.036 0.000 1.087 472 F CB 0.933 39.953 39.000 0.033 0.000 1.143 472 F HN -0.138 nan 8.300 nan 0.000 0.491 473 R N 1.765 122.375 120.500 0.183 0.000 2.651 473 R HA 0.549 4.891 4.340 0.004 0.000 0.278 473 R C -1.769 174.681 176.300 0.250 0.000 1.010 473 R CA -0.953 55.271 56.100 0.206 0.000 0.896 473 R CB 2.005 32.423 30.300 0.196 0.000 1.211 473 R HN 0.361 nan 8.270 nan 0.000 0.456 474 V N 2.926 122.970 119.914 0.217 0.000 2.328 474 V HA 0.168 4.290 4.120 0.004 0.000 0.278 474 V C 0.277 176.543 176.094 0.286 0.000 1.021 474 V CA -0.501 61.919 62.300 0.201 0.000 0.838 474 V CB 1.161 33.043 31.823 0.098 0.000 0.999 474 V HN 0.732 nan 8.190 nan 0.000 0.447 475 W N 2.353 123.687 121.300 0.056 0.000 2.465 475 W HA 0.002 4.664 4.660 0.004 0.000 0.268 475 W C 1.057 177.529 176.519 -0.080 0.000 1.242 475 W CA -0.274 57.177 57.345 0.176 0.000 1.248 475 W CB -0.719 28.994 29.460 0.421 0.000 1.118 475 W HN 0.519 nan 8.180 nan 0.000 0.587 476 N N -0.401 118.210 118.700 -0.148 0.000 2.415 476 N HA 0.012 4.755 4.740 0.004 0.000 0.248 476 N C 1.100 176.380 175.510 -0.384 0.000 1.271 476 N CA 0.540 53.160 53.050 -0.717 0.000 0.913 476 N CB 0.581 38.803 38.487 -0.442 0.000 1.129 476 N HN -0.280 nan 8.380 nan 0.000 0.444 477 S N -0.073 115.390 115.700 -0.396 0.000 2.406 477 S HA 0.018 4.490 4.470 0.004 0.000 0.224 477 S C 0.236 174.720 174.600 -0.194 0.000 1.030 477 S CA 0.832 58.913 58.200 -0.199 0.000 0.958 477 S CB 0.063 63.196 63.200 -0.112 0.000 0.811 477 S HN 0.542 nan 8.310 nan 0.000 0.489 478 Q N -0.623 119.041 119.800 -0.227 0.000 2.423 478 Q HA 0.438 4.780 4.340 0.004 0.000 0.278 478 Q C 0.260 176.094 176.000 -0.276 0.000 1.097 478 Q CA -0.400 55.262 55.803 -0.235 0.000 0.809 478 Q CB 1.862 30.505 28.738 -0.158 0.000 1.391 478 Q HN 0.093 nan 8.270 nan 0.000 0.428 479 L N 0.737 121.795 121.223 -0.275 0.000 2.079 479 L HA -0.027 4.316 4.340 0.004 0.000 0.210 479 L C 0.543 177.237 176.870 -0.292 0.000 1.081 479 L CA 1.343 56.035 54.840 -0.247 0.000 0.752 479 L CB -0.064 41.846 42.059 -0.248 0.000 0.896 479 L HN 0.478 nan 8.230 nan 0.000 0.433 480 I N -0.253 120.060 120.570 -0.427 0.000 2.418 480 I HA 0.379 4.551 4.170 0.004 0.000 0.287 480 I C -0.297 175.156 176.117 -1.107 0.000 1.008 480 I CA -0.392 60.501 61.300 -0.678 0.000 1.104 480 I CB 1.685 39.261 38.000 -0.706 0.000 1.264 480 I HN 0.070 nan 8.210 nan 0.000 0.438 481 R N 4.185 124.155 120.500 -0.883 0.000 2.692 481 R HA 0.464 4.806 4.340 0.004 0.000 0.269 481 R C -1.735 174.273 176.300 -0.487 0.000 1.030 481 R CA -0.990 54.683 56.100 -0.711 0.000 0.882 481 R CB 2.670 32.812 30.300 -0.263 0.000 1.250 481 R HN 0.400 nan 8.270 nan 0.000 0.465 482 Y N 0.335 120.624 120.300 -0.019 0.000 2.320 482 Y HA 0.443 4.995 4.550 0.004 0.000 0.324 482 Y C 0.909 176.839 175.900 0.049 0.000 1.190 482 Y CA -0.575 57.570 58.100 0.075 0.000 1.215 482 Y CB 1.393 39.973 38.460 0.201 0.000 1.221 482 Y HN 0.621 nan 8.280 nan 0.000 0.486 483 A N 1.654 124.596 122.820 0.203 0.000 2.406 483 A HA 0.572 4.895 4.320 0.004 0.000 0.243 483 A C 0.435 177.882 177.584 -0.229 0.000 1.082 483 A CA 0.314 52.319 52.037 -0.053 0.000 0.786 483 A CB -0.213 18.770 19.000 -0.029 0.000 1.029 483 A HN 0.887 nan 8.150 nan 0.000 0.495 484 G N -0.544 107.997 108.800 -0.432 0.000 2.566 484 G HA2 0.590 4.552 3.960 0.004 0.000 0.311 484 G HA3 0.590 4.552 3.960 0.004 0.000 0.311 484 G C -1.476 173.114 174.900 -0.516 0.000 1.322 484 G CA -0.321 44.566 45.100 -0.355 0.000 0.969 484 G HN 0.552 nan 8.290 nan 0.000 0.490 485 Y N 0.813 121.119 120.300 0.011 0.000 2.346 485 Y HA 0.459 5.011 4.550 0.004 0.000 0.332 485 Y C 0.253 176.146 175.900 -0.012 0.000 0.985 485 Y CA -1.195 56.909 58.100 0.007 0.000 1.112 485 Y CB 2.572 41.036 38.460 0.007 0.000 1.170 485 Y HN 0.458 nan 8.280 nan 0.000 0.447 486 K N 3.488 123.960 120.400 0.120 0.000 2.312 486 K HA 0.211 4.533 4.320 0.004 0.000 0.287 486 K C -0.494 176.144 176.600 0.063 0.000 1.062 486 K CA -0.171 56.154 56.287 0.065 0.000 0.934 486 K CB 0.553 33.075 32.500 0.037 0.000 1.027 486 K HN 0.508 nan 8.250 nan 0.000 0.478 487 Q N 5.393 125.218 119.800 0.042 0.000 2.260 487 Q HA 0.192 4.534 4.340 0.004 0.000 0.242 487 Q C -1.667 174.339 176.000 0.010 0.000 0.932 487 Q CA -1.989 53.827 55.803 0.022 0.000 0.891 487 Q CB 0.878 29.622 28.738 0.011 0.000 1.222 487 Q HN 0.518 nan 8.270 nan 0.000 0.453 488 P HA -0.193 nan 4.420 nan 0.000 0.219 488 P C 0.507 177.806 177.300 -0.001 0.000 1.146 488 P CA 1.405 64.504 63.100 -0.001 0.000 0.808 488 P CB 0.167 31.862 31.700 -0.008 0.000 0.779 489 D N -1.036 119.363 120.400 -0.002 0.000 2.378 489 D HA 0.026 4.668 4.640 0.004 0.000 0.227 489 D C 1.488 177.789 176.300 0.002 0.000 1.012 489 D CA 0.795 54.794 54.000 -0.002 0.000 0.905 489 D CB -0.987 39.810 40.800 -0.004 0.000 0.895 489 D HN 0.296 nan 8.370 nan 0.000 0.532 490 G N -0.218 108.585 108.800 0.005 0.000 2.225 490 G HA2 -0.300 3.663 3.960 0.004 0.000 0.254 490 G HA3 -0.300 3.663 3.960 0.004 0.000 0.254 490 G C 0.478 175.383 174.900 0.008 0.000 0.988 490 G CA 0.512 45.616 45.100 0.007 0.000 0.625 490 G HN 0.874 nan 8.290 nan 0.000 0.527 491 S N -0.423 115.280 115.700 0.007 0.000 2.645 491 S HA 0.720 5.193 4.470 0.004 0.000 0.266 491 S C -0.021 174.585 174.600 0.009 0.000 1.258 491 S CA 0.616 58.819 58.200 0.005 0.000 0.990 491 S CB 1.989 65.191 63.200 0.003 0.000 0.967 491 S HN 0.634 nan 8.310 nan 0.000 0.556 492 T N 1.692 116.246 114.554 -0.001 0.000 2.824 492 T HA 0.517 4.870 4.350 0.004 0.000 0.282 492 T C -0.990 173.705 174.700 -0.007 0.000 0.993 492 T CA -0.514 61.586 62.100 -0.000 0.000 0.967 492 T CB 1.149 70.000 68.868 -0.028 0.000 0.960 492 T HN 0.598 nan 8.240 nan 0.000 0.441 493 L N 3.558 124.813 121.223 0.054 0.000 2.295 493 L HA 0.760 5.102 4.340 0.004 0.000 0.285 493 L C 0.678 177.584 176.870 0.059 0.000 1.035 493 L CA 1.120 56.005 54.840 0.076 0.000 0.806 493 L CB 0.072 42.225 42.059 0.155 0.000 1.214 493 L HN 0.982 nan 8.230 nan 0.000 0.426 494 G N 3.924 112.667 108.800 -0.094 0.000 2.527 494 G HA2 -0.225 3.737 3.960 0.004 0.000 0.227 494 G HA3 -0.225 3.737 3.960 0.004 0.000 0.227 494 G C -0.764 173.812 174.900 -0.540 0.000 1.291 494 G CA -0.026 44.946 45.100 -0.214 0.000 0.904 494 G HN 0.857 nan 8.290 nan 0.000 0.577 495 D N 1.385 121.592 120.400 -0.322 0.000 2.339 495 D HA 0.513 5.156 4.640 0.004 0.000 0.241 495 D C -0.902 175.324 176.300 -0.123 0.000 1.183 495 D CA -1.889 51.947 54.000 -0.272 0.000 0.859 495 D CB 1.327 42.294 40.800 0.277 0.000 1.067 495 D HN -0.009 nan 8.370 nan 0.000 0.484 496 P HA -0.107 nan 4.420 nan 0.000 0.218 496 P C 0.969 178.277 177.300 0.014 0.000 1.148 496 P CA 1.100 64.168 63.100 -0.053 0.000 0.822 496 P CB 0.247 31.920 31.700 -0.046 0.000 0.784 497 A N -0.200 122.657 122.820 0.061 0.000 2.024 497 A HA -0.176 4.146 4.320 0.004 0.000 0.220 497 A C 1.712 179.357 177.584 0.101 0.000 1.164 497 A CA 1.611 53.709 52.037 0.101 0.000 0.643 497 A CB -0.973 18.122 19.000 0.159 0.000 0.806 497 A HN 0.190 nan 8.150 nan 0.000 0.451 498 N N -0.441 118.311 118.700 0.086 0.000 2.214 498 N HA 0.126 4.868 4.740 0.004 0.000 0.214 498 N C 1.163 176.696 175.510 0.039 0.000 1.132 498 N CA 0.316 53.423 53.050 0.094 0.000 0.856 498 N CB 0.540 39.094 38.487 0.111 0.000 1.020 498 N HN 0.216 nan 8.380 nan 0.000 0.509 499 V N 1.327 121.239 119.914 -0.004 0.000 2.282 499 V HA -0.295 3.827 4.120 0.004 0.000 0.249 499 V C 2.664 178.728 176.094 -0.051 0.000 1.057 499 V CA 1.907 64.180 62.300 -0.045 0.000 1.032 499 V CB -0.418 31.392 31.823 -0.022 0.000 0.645 499 V HN 0.380 nan 8.190 nan 0.000 0.447 500 Q N -0.955 118.828 119.800 -0.028 0.000 2.050 500 Q HA -0.245 4.097 4.340 0.004 0.000 0.202 500 Q C 2.181 178.037 176.000 -0.241 0.000 0.980 500 Q CA 2.206 57.944 55.803 -0.108 0.000 0.840 500 Q CB -0.242 28.463 28.738 -0.055 0.000 0.898 500 Q HN 0.617 nan 8.270 nan 0.000 0.424 501 F N 0.944 120.704 119.950 -0.316 0.000 2.171 501 F HA -0.170 4.359 4.527 0.004 0.000 0.300 501 F C 2.070 177.734 175.800 -0.226 0.000 1.090 501 F CA 1.867 59.646 58.000 -0.368 0.000 1.293 501 F CB -0.505 38.381 39.000 -0.191 0.000 1.013 501 F HN 0.022 nan 8.300 nan 0.000 0.486 502 T N 0.277 114.683 114.554 -0.246 0.000 2.746 502 T HA -0.203 4.150 4.350 0.004 0.000 0.267 502 T C 1.714 176.302 174.700 -0.187 0.000 1.039 502 T CA 1.864 63.815 62.100 -0.249 0.000 1.142 502 T CB -0.313 68.442 68.868 -0.188 0.000 0.866 502 T HN 0.407 nan 8.240 nan 0.000 0.444 503 E N 0.580 120.683 120.200 -0.162 0.000 2.110 503 E HA -0.064 4.289 4.350 0.004 0.000 0.193 503 E C 2.162 178.662 176.600 -0.167 0.000 0.988 503 E CA 0.904 57.240 56.400 -0.108 0.000 0.804 503 E CB -0.287 29.355 29.700 -0.096 0.000 0.745 503 E HN 0.491 nan 8.360 nan 0.000 0.458 504 I N 0.716 121.108 120.570 -0.297 0.000 2.226 504 I HA -0.304 3.868 4.170 0.004 0.000 0.245 504 I C 2.406 178.358 176.117 -0.275 0.000 1.100 504 I CA 0.633 61.766 61.300 -0.278 0.000 1.374 504 I CB -0.323 37.477 38.000 -0.333 0.000 1.057 504 I HN 0.252 nan 8.210 nan 0.000 0.413 505 C N 0.820 119.861 119.300 -0.432 0.000 2.429 505 C HA -0.150 4.313 4.460 0.004 0.000 0.277 505 C C 2.755 177.736 174.990 -0.014 0.000 1.262 505 C CA 0.659 59.485 59.018 -0.321 0.000 1.733 505 C CB -0.794 26.643 27.740 -0.504 0.000 2.010 505 C HN 0.425 nan 8.230 nan 0.000 0.483 506 I N 0.394 121.002 120.570 0.064 0.000 2.179 506 I HA -0.279 3.893 4.170 0.004 0.000 0.242 506 I C 2.796 178.914 176.117 0.002 0.000 1.088 506 I CA 1.757 63.120 61.300 0.104 0.000 1.357 506 I CB -0.701 37.358 38.000 0.098 0.000 1.051 506 I HN 0.460 nan 8.210 nan 0.000 0.409 507 Q N 0.517 120.287 119.800 -0.050 0.000 2.181 507 Q HA -0.251 4.091 4.340 0.004 0.000 0.205 507 Q C 1.886 177.832 176.000 -0.090 0.000 0.980 507 Q CA 1.302 57.057 55.803 -0.079 0.000 0.862 507 Q CB 0.106 28.780 28.738 -0.107 0.000 0.905 507 Q HN 0.468 nan 8.270 nan 0.000 0.429 508 Q N -1.312 118.436 119.800 -0.087 0.000 2.444 508 Q HA 0.082 4.424 4.340 0.004 0.000 0.206 508 Q C 0.988 176.948 176.000 -0.067 0.000 0.948 508 Q CA 1.001 56.749 55.803 -0.092 0.000 0.946 508 Q CB 1.124 29.794 28.738 -0.113 0.000 1.027 508 Q HN 0.612 nan 8.270 nan 0.000 0.513 509 G N -0.460 108.323 108.800 -0.029 0.000 2.227 509 G HA2 -0.192 3.770 3.960 0.004 0.000 0.168 509 G HA3 -0.192 3.770 3.960 0.004 0.000 0.168 509 G C -0.539 174.393 174.900 0.052 0.000 1.006 509 G CA -0.365 44.725 45.100 -0.016 0.000 0.684 509 G HN 0.257 nan 8.290 nan 0.000 0.489 510 W N 3.361 124.591 121.300 -0.117 0.000 2.251 510 W HA 0.608 5.271 4.660 0.004 0.000 0.327 510 W C 0.371 176.857 176.519 -0.054 0.000 1.361 510 W CA -0.368 56.923 57.345 -0.090 0.000 1.234 510 W CB 0.562 29.966 29.460 -0.094 0.000 1.212 510 W HN 0.013 nan 8.180 nan 0.000 0.557 511 K N 6.241 126.319 120.400 -0.538 0.000 2.231 511 K HA 0.462 4.785 4.320 0.004 0.000 0.275 511 K C 0.040 175.979 176.600 -1.101 0.000 1.105 511 K CA -0.440 55.499 56.287 -0.579 0.000 0.931 511 K CB 0.356 32.652 32.500 -0.339 0.000 1.296 511 K HN 0.477 nan 8.250 nan 0.000 0.446 512 A N 4.124 126.308 122.820 -1.059 0.000 2.450 512 A HA 0.212 4.534 4.320 0.004 0.000 0.255 512 A C -1.611 175.620 177.584 -0.588 0.000 1.096 512 A CA -1.116 50.218 52.037 -1.172 0.000 0.778 512 A CB 0.148 18.872 19.000 -0.459 0.000 1.031 512 A HN 0.473 nan 8.150 nan 0.000 0.494 513 P HA -0.025 nan 4.420 nan 0.000 0.229 513 P C -0.080 177.097 177.300 -0.204 0.000 1.160 513 P CA 0.192 63.177 63.100 -0.192 0.000 0.777 513 P CB 0.066 31.751 31.700 -0.024 0.000 0.814 514 R N -1.347 118.951 120.500 -0.337 0.000 3.267 514 R HA -0.112 4.231 4.340 0.004 0.000 0.254 514 R C 0.632 176.770 176.300 -0.270 0.000 0.993 514 R CA 0.368 56.045 56.100 -0.704 0.000 0.670 514 R CB -2.500 27.429 30.300 -0.618 0.000 1.125 514 R HN 0.343 nan 8.270 nan 0.000 0.434 515 G N -0.652 108.174 108.800 0.043 0.000 3.016 515 G HA2 0.426 4.388 3.960 0.004 0.000 0.270 515 G HA3 0.426 4.388 3.960 0.004 0.000 0.270 515 G C 0.225 175.244 174.900 0.198 0.000 1.352 515 G CA -0.613 44.557 45.100 0.116 0.000 1.060 515 G HN 0.195 nan 8.290 nan 0.000 0.538 516 R N -1.594 118.980 120.500 0.123 0.000 2.210 516 R HA 0.212 4.555 4.340 0.004 0.000 0.203 516 R C -0.185 175.888 176.300 -0.378 0.000 1.010 516 R CA 0.535 56.596 56.100 -0.065 0.000 1.008 516 R CB -0.024 30.242 30.300 -0.056 0.000 0.923 516 R HN 0.338 nan 8.270 nan 0.000 0.469 517 F N 1.059 121.054 119.950 0.076 0.000 2.566 517 F HA 0.263 4.792 4.527 0.004 0.000 0.352 517 F C -1.155 174.760 175.800 0.192 0.000 1.534 517 F CA -1.118 56.767 58.000 -0.191 0.000 1.097 517 F CB 0.913 39.596 39.000 -0.528 0.000 1.488 517 F HN -0.218 nan 8.300 nan 0.000 0.562 518 D N 1.626 122.315 120.400 0.482 0.000 2.295 518 D HA 0.203 4.846 4.640 0.004 0.000 0.248 518 D C 0.203 176.824 176.300 0.534 0.000 1.154 518 D CA -0.008 54.302 54.000 0.517 0.000 0.857 518 D CB 2.345 43.493 40.800 0.580 0.000 1.117 518 D HN -0.043 nan 8.370 nan 0.000 0.468 519 V N 3.669 123.832 119.914 0.415 0.000 2.529 519 V HA -0.004 4.119 4.120 0.004 0.000 0.292 519 V C 1.022 177.155 176.094 0.064 0.000 1.028 519 V CA -0.286 62.109 62.300 0.159 0.000 1.074 519 V CB 0.204 32.078 31.823 0.084 0.000 0.958 519 V HN 0.355 nan 8.190 nan 0.000 0.481 520 L N 8.417 129.568 121.223 -0.119 0.000 2.473 520 L HA 0.285 4.628 4.340 0.004 0.000 0.268 520 L C -1.673 174.980 176.870 -0.362 0.000 1.215 520 L CA -1.175 53.446 54.840 -0.365 0.000 0.823 520 L CB 0.557 42.503 42.059 -0.187 0.000 1.099 520 L HN 0.491 nan 8.230 nan 0.000 0.483 521 P HA 0.228 nan 4.420 nan 0.000 0.278 521 P C -1.083 176.139 177.300 -0.129 0.000 1.258 521 P CA -0.561 62.310 63.100 -0.381 0.000 0.811 521 P CB 0.984 32.283 31.700 -0.668 0.000 1.063 522 L N 1.331 122.565 121.223 0.018 0.000 2.326 522 L HA 0.348 4.691 4.340 0.004 0.000 0.278 522 L C 0.620 177.570 176.870 0.133 0.000 1.092 522 L CA -0.536 54.378 54.840 0.124 0.000 0.810 522 L CB 0.390 42.576 42.059 0.213 0.000 1.153 522 L HN 0.241 nan 8.230 nan 0.000 0.439 523 L N 5.389 126.725 121.223 0.188 0.000 2.295 523 L HA 0.502 4.844 4.340 0.004 0.000 0.281 523 L C -0.930 175.946 176.870 0.011 0.000 1.018 523 L CA -0.410 54.463 54.840 0.055 0.000 0.841 523 L CB 1.035 43.187 42.059 0.156 0.000 1.218 523 L HN 0.525 nan 8.230 nan 0.000 0.424 524 L N 4.408 125.614 121.223 -0.028 0.000 2.341 524 L HA 0.506 4.849 4.340 0.004 0.000 0.278 524 L C -0.375 176.390 176.870 -0.175 0.000 1.005 524 L CA -0.446 54.372 54.840 -0.036 0.000 0.818 524 L CB 1.979 44.064 42.059 0.042 0.000 1.259 524 L HN 0.539 nan 8.230 nan 0.000 0.418 525 Q N 2.728 122.432 119.800 -0.160 0.000 2.341 525 Q HA 0.725 5.067 4.340 0.004 0.000 0.268 525 Q C -1.357 174.486 176.000 -0.263 0.000 1.013 525 Q CA -0.587 55.089 55.803 -0.212 0.000 0.798 525 Q CB 2.041 30.752 28.738 -0.045 0.000 1.253 525 Q HN 0.784 nan 8.270 nan 0.000 0.457 526 A N 4.165 126.754 122.820 -0.385 0.000 2.331 526 A HA 0.382 4.704 4.320 0.004 0.000 0.320 526 A C 0.109 177.152 177.584 -0.902 0.000 1.138 526 A CA -0.379 51.170 52.037 -0.812 0.000 0.790 526 A CB 0.672 19.437 19.000 -0.391 0.000 1.206 526 A HN 1.148 nan 8.150 nan 0.000 0.470 527 N N 0.955 118.676 118.700 -1.631 0.000 2.725 527 N HA -0.253 4.489 4.740 0.004 0.000 0.249 527 N C 0.998 176.366 175.510 -0.238 0.000 1.103 527 N CA 1.233 53.921 53.050 -0.604 0.000 0.707 527 N CB -0.614 37.734 38.487 -0.230 0.000 1.043 527 N HN 2.206 nan 8.380 nan 0.000 0.553 528 G N -1.393 107.256 108.800 -0.253 0.000 2.184 528 G HA2 -0.321 3.641 3.960 0.004 0.000 0.264 528 G HA3 -0.321 3.641 3.960 0.004 0.000 0.264 528 G C 0.100 174.969 174.900 -0.051 0.000 0.975 528 G CA 0.532 45.556 45.100 -0.127 0.000 0.642 528 G HN 0.564 nan 8.290 nan 0.000 0.536 529 N N 1.227 119.859 118.700 -0.113 0.000 2.408 529 N HA 0.312 5.054 4.740 0.004 0.000 0.260 529 N C -0.093 175.349 175.510 -0.114 0.000 1.242 529 N CA -0.338 52.672 53.050 -0.065 0.000 0.959 529 N CB 0.390 38.828 38.487 -0.081 0.000 1.201 529 N HN 0.173 nan 8.380 nan 0.000 0.511 530 D N 1.410 121.768 120.400 -0.071 0.000 2.443 530 D HA 0.087 4.730 4.640 0.004 0.000 0.239 530 D C -1.798 174.274 176.300 -0.381 0.000 1.136 530 D CA -0.443 53.407 54.000 -0.249 0.000 0.879 530 D CB 0.086 40.925 40.800 0.064 0.000 1.195 530 D HN 0.291 nan 8.370 nan 0.000 0.443 531 P HA 0.067 nan 4.420 nan 0.000 0.269 531 P C -0.624 176.438 177.300 -0.396 0.000 1.215 531 P CA 0.010 62.691 63.100 -0.699 0.000 0.780 531 P CB 1.016 31.849 31.700 -1.445 0.000 0.898 532 E N 0.831 120.844 120.200 -0.312 0.000 2.293 532 E HA 0.426 4.778 4.350 0.004 0.000 0.270 532 E C -0.605 175.705 176.600 -0.483 0.000 0.879 532 E CA -0.932 55.255 56.400 -0.354 0.000 0.756 532 E CB 1.742 31.260 29.700 -0.303 0.000 1.208 532 E HN 0.361 nan 8.360 nan 0.000 0.428 533 L N 2.975 123.817 121.223 -0.636 0.000 2.326 533 L HA 0.473 4.815 4.340 0.004 0.000 0.278 533 L C -0.843 175.412 176.870 -1.026 0.000 1.092 533 L CA -0.097 54.400 54.840 -0.572 0.000 0.810 533 L CB 0.224 42.077 42.059 -0.343 0.000 1.153 533 L HN 0.446 nan 8.230 nan 0.000 0.439 534 F N 0.669 120.448 119.950 -0.286 0.000 2.619 534 F HA 0.345 4.875 4.527 0.004 0.000 0.308 534 F C -0.193 175.470 175.800 -0.227 0.000 1.097 534 F CA -0.694 57.037 58.000 -0.448 0.000 0.953 534 F CB 1.768 40.225 39.000 -0.905 0.000 1.287 534 F HN 0.341 nan 8.300 nan 0.000 0.446 535 Q N 3.377 123.187 119.800 0.017 0.000 2.290 535 Q HA 0.547 4.890 4.340 0.004 0.000 0.259 535 Q C -0.859 175.317 176.000 0.293 0.000 0.941 535 Q CA -0.593 55.292 55.803 0.136 0.000 0.912 535 Q CB 1.301 30.126 28.738 0.144 0.000 1.244 535 Q HN 0.719 nan 8.270 nan 0.000 0.441 536 I N 6.183 126.918 120.570 0.275 0.000 2.556 536 I HA 0.112 4.284 4.170 0.004 0.000 0.284 536 I C -1.955 174.280 176.117 0.197 0.000 1.114 536 I CA -1.906 59.557 61.300 0.273 0.000 1.418 536 I CB 0.573 38.641 38.000 0.114 0.000 1.394 536 I HN 0.462 nan 8.210 nan 0.000 0.552 537 P HA 0.008 nan 4.420 nan 0.000 0.260 537 P C -2.006 175.350 177.300 0.092 0.000 1.185 537 P CA -0.694 62.486 63.100 0.133 0.000 0.763 537 P CB 0.134 31.893 31.700 0.099 0.000 0.776 538 P HA -0.251 nan 4.420 nan 0.000 0.216 538 P C 1.375 178.712 177.300 0.061 0.000 1.154 538 P CA 1.461 64.611 63.100 0.083 0.000 0.865 538 P CB -0.229 31.524 31.700 0.088 0.000 0.789 539 E N -0.715 119.516 120.200 0.053 0.000 2.401 539 E HA -0.138 4.214 4.350 0.004 0.000 0.199 539 E C 1.316 177.933 176.600 0.028 0.000 1.023 539 E CA 1.029 57.452 56.400 0.038 0.000 0.859 539 E CB -0.806 28.913 29.700 0.033 0.000 0.780 539 E HN 0.235 nan 8.360 nan 0.000 0.523 540 L N 0.735 121.976 121.223 0.028 0.000 2.513 540 L HA 0.109 4.451 4.340 0.004 0.000 0.222 540 L C 0.595 177.476 176.870 0.018 0.000 1.096 540 L CA 0.321 55.170 54.840 0.015 0.000 0.857 540 L CB 0.592 42.651 42.059 -0.001 0.000 1.026 540 L HN -0.119 nan 8.230 nan 0.000 0.469 541 V N 1.825 121.756 119.914 0.028 0.000 2.322 541 V HA 0.180 4.302 4.120 0.004 0.000 0.258 541 V C -0.010 176.113 176.094 0.047 0.000 1.074 541 V CA -0.680 61.638 62.300 0.030 0.000 0.909 541 V CB 0.919 32.760 31.823 0.030 0.000 1.090 541 V HN -0.002 nan 8.190 nan 0.000 0.486 542 L N 5.831 127.083 121.223 0.050 0.000 2.319 542 L HA 0.491 4.833 4.340 0.004 0.000 0.280 542 L C 0.095 177.000 176.870 0.059 0.000 1.099 542 L CA 0.669 55.531 54.840 0.037 0.000 0.828 542 L CB 0.577 42.647 42.059 0.019 0.000 1.150 542 L HN 0.661 nan 8.230 nan 0.000 0.442 543 E N 3.349 123.567 120.200 0.031 0.000 2.312 543 E HA 0.596 4.948 4.350 0.004 0.000 0.267 543 E C -1.517 175.047 176.600 -0.059 0.000 0.894 543 E CA -0.968 55.460 56.400 0.047 0.000 0.773 543 E CB 2.568 32.335 29.700 0.111 0.000 1.241 543 E HN 0.374 nan 8.360 nan 0.000 0.432 544 V N 3.069 122.926 119.914 -0.095 0.000 2.444 544 V HA 0.327 4.449 4.120 0.004 0.000 0.294 544 V C -2.444 173.633 176.094 -0.028 0.000 1.022 544 V CA -2.091 60.103 62.300 -0.177 0.000 0.850 544 V CB 1.466 32.967 31.823 -0.537 0.000 0.992 544 V HN 0.534 nan 8.190 nan 0.000 0.426 545 P HA 0.292 nan 4.420 nan 0.000 0.276 545 P C -0.766 176.578 177.300 0.073 0.000 1.230 545 P CA -0.237 62.870 63.100 0.011 0.000 0.776 545 P CB 0.506 32.209 31.700 0.005 0.000 0.888 546 I N 4.475 125.128 120.570 0.140 0.000 2.304 546 I HA 0.318 4.490 4.170 0.004 0.000 0.291 546 I C 0.989 177.279 176.117 0.288 0.000 1.018 546 I CA -0.403 61.035 61.300 0.230 0.000 1.260 546 I CB 0.158 38.372 38.000 0.357 0.000 1.390 546 I HN 0.427 nan 8.210 nan 0.000 0.475 547 R N 5.298 125.920 120.500 0.204 0.000 2.930 547 R HA 0.551 4.893 4.340 0.004 0.000 0.257 547 R C -1.043 175.284 176.300 0.045 0.000 1.107 547 R CA -0.668 55.569 56.100 0.228 0.000 0.999 547 R CB 1.946 32.364 30.300 0.198 0.000 1.209 547 R HN 0.558 nan 8.270 nan 0.000 0.486 548 H N 1.239 120.214 119.070 -0.158 0.000 2.524 548 H HA 0.300 4.858 4.556 0.004 0.000 0.353 548 H C -1.810 173.247 175.328 -0.452 0.000 1.136 548 H CA -2.125 53.660 56.048 -0.440 0.000 1.193 548 H CB 2.465 31.851 29.762 -0.626 0.000 1.558 548 H HN 0.317 nan 8.280 nan 0.000 0.515 549 P HA -0.115 nan 4.420 nan 0.000 0.218 549 P C 0.402 177.466 177.300 -0.394 0.000 1.148 549 P CA 1.433 63.915 63.100 -1.030 0.000 0.822 549 P CB 0.743 31.620 31.700 -1.371 0.000 0.784 550 K N -2.033 118.277 120.400 -0.150 0.000 2.399 550 K HA 0.196 4.518 4.320 0.004 0.000 0.196 550 K C 0.636 177.184 176.600 -0.087 0.000 1.117 550 K CA -0.023 56.160 56.287 -0.173 0.000 0.965 550 K CB 0.356 32.673 32.500 -0.305 0.000 0.983 550 K HN 0.116 nan 8.250 nan 0.000 0.531 551 F N 2.470 122.264 119.950 -0.260 0.000 2.334 551 F HA 0.101 4.630 4.527 0.004 0.000 0.365 551 F C 1.142 176.660 175.800 -0.470 0.000 1.124 551 F CA -0.746 56.864 58.000 -0.651 0.000 1.166 551 F CB 0.647 38.779 39.000 -1.447 0.000 1.355 551 F HN 0.058 nan 8.300 nan 0.000 0.532 552 D N 4.229 124.630 120.400 0.001 0.000 2.351 552 D HA -0.156 4.487 4.640 0.004 0.000 0.216 552 D C 1.557 177.944 176.300 0.145 0.000 0.968 552 D CA 0.945 54.992 54.000 0.080 0.000 0.899 552 D CB 0.189 41.061 40.800 0.119 0.000 0.907 552 D HN 0.743 nan 8.370 nan 0.000 0.514 553 W N -0.770 120.632 121.300 0.170 0.000 3.003 553 W HA 0.028 4.690 4.660 0.004 0.000 0.257 553 W C 1.494 178.087 176.519 0.123 0.000 1.308 553 W CA -0.572 56.831 57.345 0.097 0.000 1.529 553 W CB -1.335 28.133 29.460 0.013 0.000 1.115 553 W HN -0.168 nan 8.180 nan 0.000 0.659 554 F N 3.912 123.718 119.950 -0.239 0.000 2.126 554 F HA -0.245 4.284 4.527 0.004 0.000 0.299 554 F C 2.759 178.600 175.800 0.068 0.000 1.096 554 F CA 3.252 61.158 58.000 -0.157 0.000 1.255 554 F CB -0.148 38.677 39.000 -0.290 0.000 0.997 554 F HN -0.170 nan 8.300 nan 0.000 0.479 555 K N -0.439 120.139 120.400 0.297 0.000 2.152 555 K HA -0.208 4.114 4.320 0.004 0.000 0.206 555 K C 1.241 177.922 176.600 0.134 0.000 1.048 555 K CA 1.962 58.379 56.287 0.217 0.000 0.933 555 K CB -0.684 31.917 32.500 0.169 0.000 0.721 555 K HN 0.218 nan 8.250 nan 0.000 0.447 556 D N 1.181 121.667 120.400 0.143 0.000 2.378 556 D HA -0.040 4.602 4.640 0.004 0.000 0.227 556 D C 1.672 178.013 176.300 0.068 0.000 1.012 556 D CA 0.560 54.625 54.000 0.109 0.000 0.905 556 D CB 0.070 40.950 40.800 0.133 0.000 0.895 556 D HN 0.303 nan 8.370 nan 0.000 0.532 557 L N -0.057 121.179 121.223 0.020 0.000 2.465 557 L HA -0.005 4.337 4.340 0.004 0.000 0.224 557 L C 1.532 178.400 176.870 -0.003 0.000 1.145 557 L CA 0.521 55.329 54.840 -0.053 0.000 0.834 557 L CB -0.347 41.544 42.059 -0.280 0.000 0.944 557 L HN 0.106 nan 8.230 nan 0.000 0.451 558 G N 0.655 109.470 108.800 0.026 0.000 2.198 558 G HA2 -0.281 3.681 3.960 0.004 0.000 0.260 558 G HA3 -0.281 3.681 3.960 0.004 0.000 0.260 558 G C 0.118 175.018 174.900 0.001 0.000 1.025 558 G CA -0.013 45.114 45.100 0.045 0.000 0.769 558 G HN 0.258 nan 8.290 nan 0.000 0.507 559 L N -0.446 120.746 121.223 -0.053 0.000 2.357 559 L HA 0.782 5.124 4.340 0.004 0.000 0.273 559 L C 0.653 177.396 176.870 -0.212 0.000 1.080 559 L CA -0.478 54.258 54.840 -0.173 0.000 0.803 559 L CB 1.578 43.544 42.059 -0.155 0.000 1.174 559 L HN 0.500 nan 8.230 nan 0.000 0.443 560 K N 1.126 121.267 120.400 -0.432 0.000 2.615 560 K HA 0.481 4.804 4.320 0.004 0.000 0.291 560 K C -2.069 174.607 176.600 0.127 0.000 1.017 560 K CA -1.061 55.130 56.287 -0.161 0.000 0.882 560 K CB 2.225 34.552 32.500 -0.288 0.000 1.522 560 K HN 0.603 nan 8.250 nan 0.000 0.412 561 W N 1.836 123.196 121.300 0.100 0.000 3.074 561 W HA 0.366 5.029 4.660 0.004 0.000 0.332 561 W C -1.278 175.398 176.519 0.261 0.000 1.253 561 W CA -0.856 56.641 57.345 0.254 0.000 1.180 561 W CB 1.633 31.106 29.460 0.022 0.000 1.445 561 W HN 0.696 nan 8.180 nan 0.000 0.573 562 Y N 0.391 120.686 120.300 -0.008 0.000 2.301 562 Y HA 0.533 5.085 4.550 0.004 0.000 0.328 562 Y C 1.040 177.171 175.900 0.386 0.000 1.242 562 Y CA 0.188 58.319 58.100 0.052 0.000 1.323 562 Y CB 0.237 38.571 38.460 -0.211 0.000 1.266 562 Y HN 0.427 nan 8.280 nan 0.000 0.527 563 G N 1.398 110.434 108.800 0.393 0.000 2.603 563 G HA2 0.006 3.968 3.960 0.004 0.000 0.214 563 G HA3 0.006 3.968 3.960 0.004 0.000 0.214 563 G C -0.280 174.939 174.900 0.532 0.000 1.140 563 G CA -0.009 45.368 45.100 0.462 0.000 0.800 563 G HN 0.539 nan 8.290 nan 0.000 0.533 564 L N 2.663 124.142 121.223 0.426 0.000 2.264 564 L HA 0.483 4.826 4.340 0.004 0.000 0.287 564 L C -2.331 174.666 176.870 0.211 0.000 1.039 564 L CA -2.595 52.405 54.840 0.268 0.000 0.829 564 L CB 1.612 43.768 42.059 0.162 0.000 1.211 564 L HN -0.174 nan 8.230 nan 0.000 0.427 565 P HA 0.339 nan 4.420 nan 0.000 0.293 565 P C -1.366 175.828 177.300 -0.176 0.000 1.313 565 P CA -0.371 62.584 63.100 -0.242 0.000 0.787 565 P CB 1.508 32.612 31.700 -0.992 0.000 0.910 566 A N 4.459 127.172 122.820 -0.178 0.000 2.815 566 A HA 0.339 4.661 4.320 0.004 0.000 0.318 566 A C -0.181 177.134 177.584 -0.449 0.000 1.186 566 A CA -0.654 51.201 52.037 -0.303 0.000 0.754 566 A CB 0.463 19.299 19.000 -0.273 0.000 1.151 566 A HN 0.304 nan 8.150 nan 0.000 0.452 567 V N 2.644 122.134 119.914 -0.707 0.000 2.539 567 V HA 0.050 4.173 4.120 0.004 0.000 0.300 567 V C 1.375 177.020 176.094 -0.747 0.000 1.019 567 V CA 1.702 63.529 62.300 -0.789 0.000 1.160 567 V CB 0.777 31.886 31.823 -1.190 0.000 0.901 567 V HN 1.075 nan 8.190 nan 0.000 0.481 568 S N 1.910 117.371 115.700 -0.398 0.000 2.666 568 S HA 0.084 4.556 4.470 0.004 0.000 0.239 568 S C 0.751 175.281 174.600 -0.117 0.000 1.031 568 S CA 0.006 58.060 58.200 -0.244 0.000 1.015 568 S CB -0.032 63.059 63.200 -0.182 0.000 0.981 568 S HN 0.848 nan 8.310 nan 0.000 0.547 569 N N 0.881 119.512 118.700 -0.115 0.000 2.238 569 N HA 0.322 5.064 4.740 0.004 0.000 0.235 569 N C -0.157 175.368 175.510 0.025 0.000 1.209 569 N CA -0.374 52.651 53.050 -0.042 0.000 0.879 569 N CB -0.205 38.237 38.487 -0.074 0.000 1.136 569 N HN 0.348 nan 8.380 nan 0.000 0.517 570 M N 0.261 119.900 119.600 0.065 0.000 2.371 570 M HA 0.345 4.827 4.480 0.004 0.000 0.301 570 M C -0.715 175.713 176.300 0.214 0.000 1.173 570 M CA -1.038 54.362 55.300 0.167 0.000 1.020 570 M CB 1.425 34.157 32.600 0.220 0.000 1.490 570 M HN 0.036 nan 8.290 nan 0.000 0.485 571 L N 2.391 123.745 121.223 0.219 0.000 2.296 571 L HA 0.531 4.874 4.340 0.004 0.000 0.286 571 L C -1.396 175.615 176.870 0.236 0.000 1.023 571 L CA -0.644 54.314 54.840 0.197 0.000 0.812 571 L CB 1.329 43.453 42.059 0.109 0.000 1.223 571 L HN 0.559 nan 8.230 nan 0.000 0.421 572 L N 4.876 126.246 121.223 0.246 0.000 2.264 572 L HA 0.506 4.848 4.340 0.004 0.000 0.289 572 L C -0.445 176.475 176.870 0.082 0.000 1.044 572 L CA 0.254 55.148 54.840 0.091 0.000 0.807 572 L CB 1.006 43.129 42.059 0.106 0.000 1.192 572 L HN 0.782 nan 8.230 nan 0.000 0.425 573 E N 5.835 126.000 120.200 -0.059 0.000 2.133 573 E HA 0.500 4.852 4.350 0.004 0.000 0.274 573 E C -1.429 175.101 176.600 -0.117 0.000 0.930 573 E CA -0.492 55.880 56.400 -0.047 0.000 0.770 573 E CB 1.052 30.713 29.700 -0.065 0.000 1.104 573 E HN 0.714 nan 8.360 nan 0.000 0.403 574 I N 2.962 123.465 120.570 -0.112 0.000 2.478 574 I HA 0.282 4.454 4.170 0.004 0.000 0.287 574 I C 0.662 176.514 176.117 -0.442 0.000 1.042 574 I CA -0.708 60.375 61.300 -0.362 0.000 1.067 574 I CB 2.064 39.849 38.000 -0.358 0.000 1.233 574 I HN 0.849 nan 8.210 nan 0.000 0.431 575 G N 4.252 112.711 108.800 -0.567 0.000 2.390 575 G HA2 -0.131 3.832 3.960 0.004 0.000 0.299 575 G HA3 -0.131 3.832 3.960 0.004 0.000 0.299 575 G C 1.067 175.983 174.900 0.027 0.000 1.002 575 G CA 0.885 45.883 45.100 -0.171 0.000 0.979 575 G HN 1.569 nan 8.290 nan 0.000 0.513 576 G N -1.980 106.801 108.800 -0.032 0.000 2.245 576 G HA2 -0.281 3.681 3.960 0.004 0.000 0.264 576 G HA3 -0.281 3.681 3.960 0.004 0.000 0.264 576 G C 0.562 175.419 174.900 -0.073 0.000 0.985 576 G CA 0.672 45.767 45.100 -0.008 0.000 0.625 576 G HN 1.324 nan 8.290 nan 0.000 0.536 577 L N 0.732 121.855 121.223 -0.166 0.000 2.350 577 L HA 0.517 4.859 4.340 0.004 0.000 0.275 577 L C 0.331 176.997 176.870 -0.340 0.000 1.099 577 L CA -0.416 54.221 54.840 -0.338 0.000 0.808 577 L CB 0.971 42.705 42.059 -0.540 0.000 1.149 577 L HN 0.173 nan 8.230 nan 0.000 0.442 578 E N 2.969 122.920 120.200 -0.415 0.000 2.114 578 E HA 0.320 4.672 4.350 0.004 0.000 0.266 578 E C -1.428 174.940 176.600 -0.386 0.000 0.896 578 E CA -0.352 55.885 56.400 -0.272 0.000 0.750 578 E CB 1.248 30.865 29.700 -0.139 0.000 1.121 578 E HN 0.280 nan 8.360 nan 0.000 0.413 579 F N 1.961 121.891 119.950 -0.033 0.000 2.303 579 F HA 0.079 4.608 4.527 0.004 0.000 0.368 579 F C 1.565 177.406 175.800 0.067 0.000 1.105 579 F CA -0.485 57.517 58.000 0.005 0.000 1.153 579 F CB 1.034 40.022 39.000 -0.020 0.000 1.362 579 F HN 0.399 nan 8.300 nan 0.000 0.511 580 S N 1.257 117.069 115.700 0.187 0.000 2.515 580 S HA 0.259 4.731 4.470 0.004 0.000 0.231 580 S C 0.779 175.508 174.600 0.216 0.000 0.987 580 S CA 0.225 58.528 58.200 0.172 0.000 0.936 580 S CB 0.039 63.312 63.200 0.122 0.000 0.766 580 S HN 0.497 nan 8.310 nan 0.000 0.528 581 A N 1.045 124.045 122.820 0.299 0.000 2.466 581 A HA 0.584 4.907 4.320 0.004 0.000 0.291 581 A C -0.098 177.719 177.584 0.388 0.000 1.234 581 A CA -0.689 51.559 52.037 0.353 0.000 0.752 581 A CB 0.179 19.435 19.000 0.428 0.000 1.153 581 A HN 0.955 nan 8.150 nan 0.000 0.458 582 C N 0.779 120.251 119.300 0.288 0.000 3.327 582 C HA 0.472 4.935 4.460 0.004 0.000 0.192 582 C C -2.681 172.431 174.990 0.204 0.000 1.603 582 C CA -1.942 57.216 59.018 0.234 0.000 1.222 582 C CB -0.312 27.607 27.740 0.299 0.000 1.981 582 C HN 0.568 nan 8.230 nan 0.000 0.563 583 P HA 0.221 nan 4.420 nan 0.000 0.262 583 P C -0.548 176.790 177.300 0.064 0.000 1.182 583 P CA 1.113 64.178 63.100 -0.058 0.000 0.761 583 P CB 0.339 31.978 31.700 -0.101 0.000 0.795 584 F N 0.066 119.963 119.950 -0.088 0.000 2.603 584 F HA 0.805 5.334 4.527 0.004 0.000 0.317 584 F C -0.673 175.056 175.800 -0.118 0.000 1.066 584 F CA -1.280 56.682 58.000 -0.064 0.000 0.941 584 F CB 1.609 40.440 39.000 -0.282 0.000 1.291 584 F HN 0.405 nan 8.300 nan 0.000 0.472 585 S N -0.189 115.639 115.700 0.214 0.000 2.537 585 S HA 0.882 5.354 4.470 0.004 0.000 0.270 585 S C -0.754 173.836 174.600 -0.016 0.000 1.142 585 S CA -0.177 58.064 58.200 0.070 0.000 0.870 585 S CB 1.371 64.657 63.200 0.143 0.000 1.112 585 S HN 1.480 nan 8.310 nan 0.000 0.466 586 G N 0.254 108.988 108.800 -0.110 0.000 3.190 586 G HA2 0.746 4.708 3.960 0.004 0.000 0.191 586 G HA3 0.746 4.708 3.960 0.004 0.000 0.191 586 G C -1.239 173.697 174.900 0.060 0.000 1.523 586 G CA -0.087 44.883 45.100 -0.218 0.000 0.842 586 G HN 1.250 nan 8.290 nan 0.000 0.782 587 W N -1.700 119.602 121.300 0.003 0.000 3.005 587 W HA 0.770 5.432 4.660 0.004 0.000 0.343 587 W C -1.712 174.810 176.519 0.005 0.000 1.243 587 W CA -2.158 55.200 57.345 0.022 0.000 1.186 587 W CB 0.360 29.884 29.460 0.106 0.000 1.453 587 W HN 0.409 nan 8.180 nan 0.000 0.575 588 Y N 2.408 122.919 120.300 0.352 0.000 2.304 588 Y HA 0.368 4.920 4.550 0.004 0.000 0.327 588 Y C 0.885 176.857 175.900 0.120 0.000 1.209 588 Y CA -0.828 57.351 58.100 0.133 0.000 1.299 588 Y CB 1.383 39.825 38.460 -0.031 0.000 1.249 588 Y HN 0.388 nan 8.280 nan 0.000 0.519 589 M N 2.080 121.835 119.600 0.257 0.000 2.209 589 M HA 0.327 4.809 4.480 0.004 0.000 0.355 589 M C 1.117 177.407 176.300 -0.018 0.000 1.171 589 M CA -0.021 55.354 55.300 0.125 0.000 1.069 589 M CB 1.275 33.926 32.600 0.084 0.000 1.622 589 M HN 0.898 nan 8.290 nan 0.000 0.459 590 G N 1.411 110.159 108.800 -0.086 0.000 2.505 590 G HA2 -0.309 3.653 3.960 0.004 0.000 0.220 590 G HA3 -0.309 3.653 3.960 0.004 0.000 0.220 590 G C 1.171 175.905 174.900 -0.277 0.000 1.145 590 G CA 1.769 46.731 45.100 -0.230 0.000 0.761 590 G HN 0.890 nan 8.290 nan 0.000 0.571 591 T N -0.792 113.645 114.554 -0.195 0.000 2.897 591 T HA -0.061 4.291 4.350 0.004 0.000 0.271 591 T C 1.927 176.453 174.700 -0.290 0.000 1.084 591 T CA 1.677 63.622 62.100 -0.257 0.000 1.123 591 T CB -0.310 68.385 68.868 -0.288 0.000 0.865 591 T HN 0.548 nan 8.240 nan 0.000 0.496 592 E N 0.834 120.875 120.200 -0.266 0.000 2.085 592 E HA -0.051 4.302 4.350 0.004 0.000 0.194 592 E C 2.069 178.358 176.600 -0.519 0.000 0.994 592 E CA 1.415 57.656 56.400 -0.265 0.000 0.801 592 E CB -0.278 29.388 29.700 -0.056 0.000 0.743 592 E HN 0.599 nan 8.360 nan 0.000 0.453 593 I N 0.153 120.242 120.570 -0.801 0.000 2.364 593 I HA -0.048 4.124 4.170 0.004 0.000 0.241 593 I C 2.570 178.078 176.117 -1.014 0.000 1.082 593 I CA 0.881 61.424 61.300 -1.262 0.000 1.401 593 I CB -0.411 36.695 38.000 -1.490 0.000 1.126 593 I HN 0.099 nan 8.210 nan 0.000 0.429 594 G N 0.317 108.743 108.800 -0.622 0.000 2.443 594 G HA2 -0.102 3.861 3.960 0.004 0.000 0.219 594 G HA3 -0.102 3.861 3.960 0.004 0.000 0.219 594 G C 1.546 176.355 174.900 -0.152 0.000 1.131 594 G CA 0.863 45.798 45.100 -0.276 0.000 0.775 594 G HN 0.225 nan 8.290 nan 0.000 0.547 595 V N -0.025 119.754 119.914 -0.224 0.000 2.599 595 V HA 0.101 4.223 4.120 0.004 0.000 0.237 595 V C 2.719 178.730 176.094 -0.139 0.000 1.081 595 V CA 0.746 62.951 62.300 -0.157 0.000 1.107 595 V CB -0.156 31.549 31.823 -0.197 0.000 0.808 595 V HN 0.106 nan 8.190 nan 0.000 0.486 596 R N 0.679 121.062 120.500 -0.195 0.000 2.052 596 R HA -0.017 4.326 4.340 0.004 0.000 0.226 596 R C 1.921 178.154 176.300 -0.113 0.000 1.145 596 R CA 1.443 57.456 56.100 -0.146 0.000 0.952 596 R CB -1.043 29.162 30.300 -0.158 0.000 0.847 596 R HN 0.461 nan 8.270 nan 0.000 0.431 597 D N 0.166 120.406 120.400 -0.267 0.000 2.144 597 D HA -0.135 4.507 4.640 0.004 0.000 0.199 597 D C 1.992 178.312 176.300 0.032 0.000 0.984 597 D CA 1.273 55.126 54.000 -0.244 0.000 0.834 597 D CB -0.220 40.023 40.800 -0.929 0.000 0.955 597 D HN 0.376 nan 8.370 nan 0.000 0.465 598 Y N -0.499 119.708 120.300 -0.155 0.000 2.389 598 Y HA 0.008 4.561 4.550 0.004 0.000 0.292 598 Y C 2.206 178.144 175.900 0.064 0.000 1.117 598 Y CA 0.140 58.232 58.100 -0.014 0.000 1.195 598 Y CB 0.385 38.809 38.460 -0.059 0.000 1.076 598 Y HN 0.004 nan 8.280 nan 0.000 0.548 599 C N -0.637 118.765 119.300 0.169 0.000 3.070 599 C HA 0.158 4.621 4.460 0.004 0.000 0.280 599 C C 0.267 175.296 174.990 0.065 0.000 1.264 599 C CA -0.740 58.343 59.018 0.108 0.000 1.690 599 C CB -0.849 26.928 27.740 0.062 0.000 2.049 599 C HN 0.237 nan 8.230 nan 0.000 0.636 600 D N 1.918 122.351 120.400 0.055 0.000 2.472 600 D HA 0.019 4.661 4.640 0.004 0.000 0.237 600 D C 1.063 177.398 176.300 0.058 0.000 1.141 600 D CA 0.441 54.462 54.000 0.035 0.000 0.875 600 D CB 0.519 41.339 40.800 0.032 0.000 1.192 600 D HN 0.173 nan 8.370 nan 0.000 0.450 601 N N 0.232 118.956 118.700 0.040 0.000 2.223 601 N HA -0.140 4.602 4.740 0.004 0.000 0.185 601 N C 1.277 176.815 175.510 0.046 0.000 1.016 601 N CA 0.757 53.835 53.050 0.046 0.000 0.863 601 N CB -0.102 38.406 38.487 0.034 0.000 0.983 601 N HN 0.377 nan 8.380 nan 0.000 0.429 602 S N -0.336 115.389 115.700 0.042 0.000 2.671 602 S HA 0.246 4.718 4.470 0.004 0.000 0.220 602 S C 1.020 175.648 174.600 0.048 0.000 0.951 602 S CA -0.260 57.963 58.200 0.038 0.000 0.932 602 S CB 0.593 63.815 63.200 0.035 0.000 0.777 602 S HN 0.009 nan 8.310 nan 0.000 0.508 603 R N 0.034 120.579 120.500 0.076 0.000 3.066 603 R HA 0.396 4.739 4.340 0.004 0.000 0.143 603 R C 0.674 177.039 176.300 0.108 0.000 1.187 603 R CA -0.574 55.599 56.100 0.121 0.000 0.722 603 R CB -1.012 29.415 30.300 0.211 0.000 1.366 603 R HN 0.269 nan 8.270 nan 0.000 0.421 604 Y N 1.617 122.019 120.300 0.169 0.000 2.421 604 Y HA -0.098 4.454 4.550 0.004 0.000 0.292 604 Y C 0.631 176.593 175.900 0.103 0.000 1.136 604 Y CA 0.976 59.168 58.100 0.153 0.000 1.255 604 Y CB -0.373 38.234 38.460 0.245 0.000 0.991 604 Y HN 0.494 nan 8.280 nan 0.000 0.552 605 N N 0.821 119.661 118.700 0.233 0.000 2.650 605 N HA -0.229 4.513 4.740 0.004 0.000 0.272 605 N C 0.205 175.802 175.510 0.145 0.000 1.058 605 N CA 0.834 53.976 53.050 0.152 0.000 0.765 605 N CB -1.185 37.362 38.487 0.101 0.000 0.902 605 N HN 0.663 nan 8.380 nan 0.000 0.551 606 I N -2.146 118.515 120.570 0.151 0.000 3.928 606 I HA 0.134 4.307 4.170 0.004 0.000 0.335 606 I C 1.527 177.721 176.117 0.127 0.000 1.325 606 I CA -0.521 60.844 61.300 0.108 0.000 1.107 606 I CB -0.076 37.946 38.000 0.038 0.000 1.014 606 I HN 0.194 nan 8.210 nan 0.000 0.400 607 L N 1.260 122.575 121.223 0.154 0.000 2.021 607 L HA -0.208 4.134 4.340 0.004 0.000 0.215 607 L C 2.684 179.740 176.870 0.311 0.000 1.074 607 L CA 1.934 56.895 54.840 0.202 0.000 0.760 607 L CB -0.526 41.615 42.059 0.137 0.000 0.889 607 L HN 0.405 nan 8.230 nan 0.000 0.433 608 E N -0.275 120.094 120.200 0.283 0.000 2.017 608 E HA -0.303 4.049 4.350 0.004 0.000 0.193 608 E C 2.031 178.678 176.600 0.078 0.000 0.997 608 E CA 1.498 58.024 56.400 0.210 0.000 0.804 608 E CB -0.186 29.582 29.700 0.113 0.000 0.757 608 E HN 0.491 nan 8.360 nan 0.000 0.448 609 E N 0.875 121.104 120.200 0.048 0.000 2.160 609 E HA -0.182 4.170 4.350 0.004 0.000 0.195 609 E C 2.070 178.656 176.600 -0.023 0.000 0.991 609 E CA 1.128 57.518 56.400 -0.016 0.000 0.810 609 E CB 0.197 29.890 29.700 -0.012 0.000 0.742 609 E HN 0.035 nan 8.360 nan 0.000 0.466 610 V N 0.869 120.829 119.914 0.076 0.000 2.407 610 V HA -0.142 3.981 4.120 0.004 0.000 0.245 610 V C 2.449 178.634 176.094 0.152 0.000 1.041 610 V CA 1.508 63.914 62.300 0.176 0.000 1.040 610 V CB -0.580 31.411 31.823 0.280 0.000 0.671 610 V HN 0.427 nan 8.190 nan 0.000 0.455 611 A N -0.042 122.888 122.820 0.183 0.000 1.933 611 A HA -0.230 4.092 4.320 0.004 0.000 0.218 611 A C 2.285 179.841 177.584 -0.046 0.000 1.175 611 A CA 1.902 54.046 52.037 0.179 0.000 0.628 611 A CB -0.398 18.844 19.000 0.403 0.000 0.814 611 A HN 0.542 nan 8.150 nan 0.000 0.444 612 K N -0.217 120.104 120.400 -0.132 0.000 2.002 612 K HA -0.135 4.188 4.320 0.004 0.000 0.209 612 K C 1.951 178.347 176.600 -0.340 0.000 1.048 612 K CA 1.421 57.572 56.287 -0.226 0.000 0.930 612 K CB -0.196 32.179 32.500 -0.208 0.000 0.714 612 K HN 0.228 nan 8.250 nan 0.000 0.438 613 K N 0.669 120.760 120.400 -0.515 0.000 2.152 613 K HA -0.108 4.214 4.320 0.004 0.000 0.206 613 K C 1.911 177.941 176.600 -0.950 0.000 1.048 613 K CA 1.420 57.094 56.287 -1.021 0.000 0.933 613 K CB -0.199 31.155 32.500 -1.910 0.000 0.721 613 K HN 0.295 nan 8.250 nan 0.000 0.447 614 M N 0.291 119.602 119.600 -0.480 0.000 2.595 614 M HA -0.054 4.428 4.480 0.004 0.000 0.248 614 M C -0.369 175.825 176.300 -0.176 0.000 1.119 614 M CA 0.220 55.387 55.300 -0.221 0.000 1.079 614 M CB -0.337 32.281 32.600 0.031 0.000 1.472 614 M HN 0.065 nan 8.290 nan 0.000 0.501 615 D N 1.840 122.112 120.400 -0.214 0.000 2.803 615 D HA -0.159 4.483 4.640 0.004 0.000 0.233 615 D C -1.113 175.134 176.300 -0.088 0.000 1.182 615 D CA 0.396 54.298 54.000 -0.162 0.000 0.726 615 D CB -0.639 40.065 40.800 -0.160 0.000 0.987 615 D HN 0.285 nan 8.370 nan 0.000 0.412 616 L N 0.551 121.737 121.223 -0.062 0.000 2.375 616 L HA 0.410 4.752 4.340 0.004 0.000 0.268 616 L C 0.852 177.681 176.870 -0.069 0.000 1.058 616 L CA -1.051 53.793 54.840 0.007 0.000 0.803 616 L CB 0.938 43.079 42.059 0.136 0.000 1.212 616 L HN 0.104 nan 8.230 nan 0.000 0.451 617 D N 2.122 122.506 120.400 -0.025 0.000 2.342 617 D HA 0.101 4.743 4.640 0.004 0.000 0.260 617 D C 0.312 176.496 176.300 -0.194 0.000 1.278 617 D CA 0.335 54.289 54.000 -0.078 0.000 0.910 617 D CB 0.906 41.703 40.800 -0.005 0.000 1.079 617 D HN 0.387 nan 8.370 nan 0.000 0.496 618 M N 3.019 122.358 119.600 -0.434 0.000 2.383 618 M HA 0.154 4.636 4.480 0.004 0.000 0.247 618 M C 1.654 177.678 176.300 -0.459 0.000 1.117 618 M CA -0.179 54.561 55.300 -0.932 0.000 0.995 618 M CB 0.542 32.436 32.600 -1.177 0.000 1.480 618 M HN 0.193 nan 8.290 nan 0.000 0.485 619 R N 1.955 122.330 120.500 -0.208 0.000 2.115 619 R HA -0.031 4.311 4.340 0.004 0.000 0.230 619 R C 0.285 176.587 176.300 0.004 0.000 1.111 619 R CA 0.916 56.962 56.100 -0.090 0.000 0.976 619 R CB -0.087 30.176 30.300 -0.061 0.000 0.870 619 R HN 0.346 nan 8.270 nan 0.000 0.445 620 K N -0.463 119.979 120.400 0.070 0.000 2.482 620 K HA 0.228 4.551 4.320 0.004 0.000 0.251 620 K C 0.371 177.129 176.600 0.263 0.000 0.936 620 K CA -0.415 55.954 56.287 0.137 0.000 0.791 620 K CB 1.932 34.484 32.500 0.086 0.000 1.213 620 K HN -0.145 nan 8.250 nan 0.000 0.428 621 T N -1.271 113.431 114.554 0.248 0.000 2.737 621 T HA -0.248 4.104 4.350 0.004 0.000 0.269 621 T C 1.808 176.578 174.700 0.117 0.000 1.040 621 T CA 1.910 64.129 62.100 0.200 0.000 1.142 621 T CB -0.670 68.251 68.868 0.088 0.000 0.861 621 T HN 0.676 nan 8.240 nan 0.000 0.456 622 S N 1.979 117.739 115.700 0.100 0.000 2.584 622 S HA -0.070 4.402 4.470 0.004 0.000 0.240 622 S C 2.024 176.675 174.600 0.085 0.000 0.975 622 S CA 0.853 59.095 58.200 0.069 0.000 0.949 622 S CB -0.930 62.303 63.200 0.055 0.000 0.761 622 S HN 0.826 nan 8.310 nan 0.000 0.536 623 S N 1.399 117.186 115.700 0.146 0.000 2.558 623 S HA 0.269 4.741 4.470 0.004 0.000 0.217 623 S C 0.898 175.586 174.600 0.147 0.000 0.975 623 S CA -0.013 58.281 58.200 0.157 0.000 0.912 623 S CB -0.913 62.414 63.200 0.213 0.000 0.776 623 S HN 0.590 nan 8.310 nan 0.000 0.526 624 L N 1.152 122.427 121.223 0.086 0.000 3.737 624 L HA -0.174 4.168 4.340 0.004 0.000 0.418 624 L C 1.610 178.473 176.870 -0.011 0.000 1.216 624 L CA 0.673 55.497 54.840 -0.026 0.000 0.915 624 L CB -2.349 39.708 42.059 -0.002 0.000 1.834 624 L HN 0.737 nan 8.230 nan 0.000 0.943 625 W N -0.190 121.129 121.300 0.032 0.000 2.388 625 W HA -0.111 4.551 4.660 0.004 0.000 0.294 625 W C 1.745 178.294 176.519 0.049 0.000 1.212 625 W CA 1.179 58.547 57.345 0.038 0.000 1.271 625 W CB -0.679 28.796 29.460 0.025 0.000 1.126 625 W HN 0.268 nan 8.180 nan 0.000 0.535 626 K N 1.128 120.958 120.400 -0.950 0.000 2.026 626 K HA -0.165 4.158 4.320 0.004 0.000 0.208 626 K C 1.524 177.957 176.600 -0.279 0.000 1.048 626 K CA 2.373 58.191 56.287 -0.782 0.000 0.929 626 K CB -0.373 31.541 32.500 -0.976 0.000 0.713 626 K HN 0.033 nan 8.250 nan 0.000 0.439 627 D N 0.596 120.862 120.400 -0.223 0.000 2.144 627 D HA -0.156 4.486 4.640 0.004 0.000 0.199 627 D C 1.962 178.257 176.300 -0.008 0.000 0.984 627 D CA 1.072 55.014 54.000 -0.096 0.000 0.834 627 D CB 0.020 40.774 40.800 -0.078 0.000 0.955 627 D HN 0.232 nan 8.370 nan 0.000 0.465 628 Q N 0.181 120.003 119.800 0.036 0.000 2.020 628 Q HA -0.041 4.302 4.340 0.004 0.000 0.198 628 Q C 2.380 178.478 176.000 0.163 0.000 0.974 628 Q CA 1.214 57.086 55.803 0.114 0.000 0.829 628 Q CB -0.189 28.642 28.738 0.155 0.000 0.894 628 Q HN 0.308 nan 8.270 nan 0.000 0.433 629 A N 1.088 124.019 122.820 0.185 0.000 1.908 629 A HA -0.209 4.113 4.320 0.004 0.000 0.218 629 A C 2.072 179.778 177.584 0.203 0.000 1.181 629 A CA 1.300 53.485 52.037 0.247 0.000 0.627 629 A CB -0.741 18.420 19.000 0.268 0.000 0.818 629 A HN 0.346 nan 8.150 nan 0.000 0.445 630 L N -0.024 121.264 121.223 0.107 0.000 2.043 630 L HA -0.155 4.188 4.340 0.004 0.000 0.212 630 L C 2.434 179.351 176.870 0.078 0.000 1.075 630 L CA 2.070 56.952 54.840 0.071 0.000 0.752 630 L CB -0.558 41.497 42.059 -0.008 0.000 0.891 630 L HN 0.179 nan 8.230 nan 0.000 0.432 631 V N -0.377 119.585 119.914 0.081 0.000 2.295 631 V HA -0.230 3.892 4.120 0.004 0.000 0.246 631 V C 2.639 178.791 176.094 0.098 0.000 1.049 631 V CA 1.768 64.114 62.300 0.077 0.000 1.024 631 V CB -0.704 31.167 31.823 0.079 0.000 0.648 631 V HN 0.439 nan 8.190 nan 0.000 0.447 632 E N 0.044 120.346 120.200 0.171 0.000 2.085 632 E HA -0.182 4.171 4.350 0.004 0.000 0.194 632 E C 2.148 178.847 176.600 0.165 0.000 0.994 632 E CA 1.399 57.937 56.400 0.230 0.000 0.801 632 E CB -0.396 29.541 29.700 0.395 0.000 0.743 632 E HN 0.571 nan 8.360 nan 0.000 0.453 633 I N 1.572 122.286 120.570 0.240 0.000 2.226 633 I HA -0.270 3.902 4.170 0.004 0.000 0.245 633 I C 2.112 178.275 176.117 0.076 0.000 1.100 633 I CA 0.910 62.364 61.300 0.257 0.000 1.374 633 I CB -0.274 37.945 38.000 0.365 0.000 1.057 633 I HN 0.085 nan 8.210 nan 0.000 0.413 634 N N 0.721 119.448 118.700 0.044 0.000 2.309 634 N HA -0.079 4.663 4.740 0.004 0.000 0.182 634 N C 1.942 177.415 175.510 -0.061 0.000 1.018 634 N CA 1.174 54.211 53.050 -0.023 0.000 0.876 634 N CB 0.054 38.524 38.487 -0.028 0.000 0.972 634 N HN 0.378 nan 8.380 nan 0.000 0.434 635 I N 1.115 121.632 120.570 -0.088 0.000 2.252 635 I HA -0.201 3.971 4.170 0.004 0.000 0.245 635 I C 2.388 178.347 176.117 -0.263 0.000 1.102 635 I CA 0.610 61.804 61.300 -0.177 0.000 1.385 635 I CB -0.187 37.657 38.000 -0.260 0.000 1.064 635 I HN 0.041 nan 8.210 nan 0.000 0.414 636 A N 0.363 122.969 122.820 -0.356 0.000 1.902 636 A HA -0.153 4.169 4.320 0.004 0.000 0.217 636 A C 2.410 179.917 177.584 -0.128 0.000 1.181 636 A CA 1.661 53.444 52.037 -0.424 0.000 0.623 636 A CB -0.920 17.500 19.000 -0.967 0.000 0.818 636 A HN 0.234 nan 8.150 nan 0.000 0.443 637 V N 0.037 119.908 119.914 -0.072 0.000 2.295 637 V HA -0.260 3.863 4.120 0.004 0.000 0.246 637 V C 2.583 178.662 176.094 -0.024 0.000 1.049 637 V CA 2.031 64.320 62.300 -0.017 0.000 1.024 637 V CB -0.765 30.967 31.823 -0.152 0.000 0.648 637 V HN 0.566 nan 8.190 nan 0.000 0.447 638 L N -1.374 119.809 121.223 -0.066 0.000 2.046 638 L HA -0.203 4.139 4.340 0.004 0.000 0.208 638 L C 2.498 179.399 176.870 0.051 0.000 1.077 638 L CA 1.957 56.777 54.840 -0.033 0.000 0.747 638 L CB -0.734 41.303 42.059 -0.037 0.000 0.896 638 L HN 0.408 nan 8.230 nan 0.000 0.432 639 Y N 0.589 120.828 120.300 -0.101 0.000 2.181 639 Y HA -0.273 4.279 4.550 0.004 0.000 0.288 639 Y C 2.731 178.611 175.900 -0.032 0.000 1.146 639 Y CA 1.694 59.729 58.100 -0.107 0.000 1.164 639 Y CB -0.283 38.041 38.460 -0.226 0.000 0.982 639 Y HN 0.079 nan 8.280 nan 0.000 0.515 640 S N 0.144 115.810 115.700 -0.056 0.000 2.356 640 S HA -0.160 4.312 4.470 0.004 0.000 0.223 640 S C 1.786 176.365 174.600 -0.035 0.000 1.032 640 S CA 1.464 59.609 58.200 -0.092 0.000 1.005 640 S CB -0.786 62.469 63.200 0.091 0.000 0.867 640 S HN 0.421 nan 8.310 nan 0.000 0.449 641 F N 2.096 121.981 119.950 -0.109 0.000 2.095 641 F HA -0.129 4.400 4.527 0.004 0.000 0.298 641 F C 2.671 178.406 175.800 -0.109 0.000 1.104 641 F CA 1.143 59.100 58.000 -0.072 0.000 1.232 641 F CB -0.852 38.134 39.000 -0.025 0.000 0.987 641 F HN 0.228 nan 8.300 nan 0.000 0.475 642 Q N -0.692 119.139 119.800 0.053 0.000 2.084 642 Q HA -0.166 4.176 4.340 0.004 0.000 0.202 642 Q C 2.330 178.251 176.000 -0.131 0.000 0.978 642 Q CA 1.891 57.669 55.803 -0.041 0.000 0.844 642 Q CB -0.431 28.282 28.738 -0.043 0.000 0.898 642 Q HN 0.258 nan 8.270 nan 0.000 0.426 643 S N 0.866 116.410 115.700 -0.259 0.000 2.423 643 S HA -0.101 4.372 4.470 0.004 0.000 0.231 643 S C 0.837 175.320 174.600 -0.196 0.000 1.014 643 S CA 1.068 59.089 58.200 -0.300 0.000 0.965 643 S CB -0.009 62.865 63.200 -0.542 0.000 0.785 643 S HN 0.305 nan 8.310 nan 0.000 0.495 644 D N 0.577 120.870 120.400 -0.178 0.000 2.349 644 D HA 0.169 4.811 4.640 0.004 0.000 0.214 644 D C 0.021 176.247 176.300 -0.124 0.000 1.063 644 D CA 0.104 54.013 54.000 -0.152 0.000 0.847 644 D CB 0.037 40.724 40.800 -0.189 0.000 0.933 644 D HN 0.257 nan 8.370 nan 0.000 0.513 645 K N -0.479 119.858 120.400 -0.105 0.000 3.125 645 K HA -0.131 4.191 4.320 0.004 0.000 0.268 645 K C -0.838 175.718 176.600 -0.073 0.000 1.078 645 K CA 0.101 56.341 56.287 -0.080 0.000 0.775 645 K CB -1.623 30.832 32.500 -0.074 0.000 1.253 645 K HN 0.008 nan 8.250 nan 0.000 0.486 646 V N 1.382 121.257 119.914 -0.065 0.000 2.370 646 V HA 0.139 4.261 4.120 0.004 0.000 0.283 646 V C 0.808 176.964 176.094 0.103 0.000 1.023 646 V CA -0.683 61.598 62.300 -0.032 0.000 0.857 646 V CB 1.806 33.510 31.823 -0.198 0.000 0.985 646 V HN 0.253 nan 8.190 nan 0.000 0.443 647 T N 6.487 121.060 114.554 0.031 0.000 2.923 647 T HA 0.346 4.699 4.350 0.004 0.000 0.304 647 T C -0.213 174.553 174.700 0.110 0.000 1.044 647 T CA 0.991 63.044 62.100 -0.079 0.000 1.141 647 T CB 0.076 68.738 68.868 -0.342 0.000 1.023 647 T HN 0.593 nan 8.240 nan 0.000 0.533 648 I N 1.987 122.560 120.570 0.005 0.000 2.897 648 I HA 0.574 4.747 4.170 0.004 0.000 0.299 648 I C -1.695 174.461 176.117 0.066 0.000 1.527 648 I CA -0.880 60.487 61.300 0.111 0.000 0.979 648 I CB 1.818 39.831 38.000 0.022 0.000 1.360 648 I HN 0.470 nan 8.210 nan 0.000 0.495 649 V N 4.694 124.705 119.914 0.161 0.000 2.760 649 V HA 0.518 4.640 4.120 0.004 0.000 0.309 649 V C -1.282 174.863 176.094 0.086 0.000 1.077 649 V CA -0.246 62.142 62.300 0.146 0.000 0.910 649 V CB 2.265 34.264 31.823 0.294 0.000 1.008 649 V HN 0.878 nan 8.190 nan 0.000 0.424 650 D N 3.711 124.134 120.400 0.037 0.000 2.383 650 D HA 0.236 4.878 4.640 0.004 0.000 0.248 650 D C 1.234 177.513 176.300 -0.035 0.000 1.170 650 D CA 0.164 54.157 54.000 -0.012 0.000 0.977 650 D CB 0.523 41.279 40.800 -0.074 0.000 1.120 650 D HN 0.725 nan 8.370 nan 0.000 0.481 651 H N -0.373 118.614 119.070 -0.139 0.000 2.457 651 H HA -0.117 4.441 4.556 0.004 0.000 0.294 651 H C 1.015 176.249 175.328 -0.158 0.000 1.064 651 H CA 1.231 57.173 56.048 -0.177 0.000 1.330 651 H CB -0.561 29.041 29.762 -0.267 0.000 1.395 651 H HN 0.496 nan 8.280 nan 0.000 0.541 652 H N 0.913 119.770 119.070 -0.356 0.000 2.276 652 H HA -0.075 4.483 4.556 0.004 0.000 0.301 652 H C 2.520 177.824 175.328 -0.040 0.000 1.073 652 H CA 1.422 57.369 56.048 -0.167 0.000 1.311 652 H CB -0.345 29.287 29.762 -0.216 0.000 1.379 652 H HN 0.367 nan 8.280 nan 0.000 0.494 653 S N 0.431 116.178 115.700 0.079 0.000 2.365 653 S HA -0.182 4.291 4.470 0.004 0.000 0.225 653 S C 2.416 177.085 174.600 0.114 0.000 1.039 653 S CA 1.450 59.702 58.200 0.087 0.000 1.033 653 S CB -0.360 62.883 63.200 0.070 0.000 0.887 653 S HN 0.499 nan 8.310 nan 0.000 0.447 654 A N 0.631 123.519 122.820 0.112 0.000 1.902 654 A HA -0.079 4.244 4.320 0.004 0.000 0.217 654 A C 2.456 180.142 177.584 0.169 0.000 1.181 654 A CA 2.377 54.502 52.037 0.147 0.000 0.623 654 A CB -1.541 17.538 19.000 0.131 0.000 0.818 654 A HN 0.785 nan 8.150 nan 0.000 0.443 655 T N -2.215 112.424 114.554 0.141 0.000 2.904 655 T HA -0.106 4.246 4.350 0.004 0.000 0.267 655 T C 1.733 176.567 174.700 0.224 0.000 1.059 655 T CA 1.356 63.563 62.100 0.177 0.000 1.137 655 T CB -0.286 68.655 68.868 0.121 0.000 0.879 655 T HN 0.612 nan 8.240 nan 0.000 0.467 656 E N 1.096 121.401 120.200 0.175 0.000 2.077 656 E HA -0.127 4.225 4.350 0.004 0.000 0.193 656 E C 2.294 178.986 176.600 0.153 0.000 0.989 656 E CA 1.221 57.712 56.400 0.152 0.000 0.800 656 E CB -0.180 29.590 29.700 0.116 0.000 0.746 656 E HN 0.517 nan 8.360 nan 0.000 0.452 657 S N 0.120 115.920 115.700 0.167 0.000 2.368 657 S HA -0.125 4.347 4.470 0.004 0.000 0.224 657 S C 1.475 176.194 174.600 0.198 0.000 1.029 657 S CA 0.912 59.209 58.200 0.161 0.000 0.988 657 S CB -0.401 62.896 63.200 0.161 0.000 0.838 657 S HN 0.390 nan 8.310 nan 0.000 0.462 658 F N 2.419 122.442 119.950 0.121 0.000 2.161 658 F HA -0.116 4.413 4.527 0.004 0.000 0.300 658 F C 1.765 177.666 175.800 0.168 0.000 1.089 658 F CA 1.029 59.122 58.000 0.156 0.000 1.282 658 F CB -0.196 38.876 39.000 0.120 0.000 1.010 658 F HN 0.106 nan 8.300 nan 0.000 0.485 659 I N 0.549 121.188 120.570 0.115 0.000 2.252 659 I HA -0.262 3.910 4.170 0.004 0.000 0.245 659 I C 2.233 178.318 176.117 -0.053 0.000 1.102 659 I CA 1.433 62.745 61.300 0.020 0.000 1.385 659 I CB -1.270 36.799 38.000 0.114 0.000 1.064 659 I HN 0.196 nan 8.210 nan 0.000 0.414 660 K N -0.302 120.103 120.400 0.009 0.000 2.057 660 K HA -0.245 4.077 4.320 0.004 0.000 0.207 660 K C 2.188 178.778 176.600 -0.017 0.000 1.049 660 K CA 1.570 57.861 56.287 0.007 0.000 0.931 660 K CB -0.396 32.130 32.500 0.044 0.000 0.714 660 K HN 0.336 nan 8.250 nan 0.000 0.440 661 H N 0.925 119.923 119.070 -0.120 0.000 2.353 661 H HA -0.041 4.517 4.556 0.004 0.000 0.300 661 H C 2.034 177.236 175.328 -0.210 0.000 1.090 661 H CA 1.879 57.841 56.048 -0.144 0.000 1.327 661 H CB -0.034 29.631 29.762 -0.160 0.000 1.383 661 H HN 0.060 nan 8.280 nan 0.000 0.508 662 M N 0.126 119.412 119.600 -0.523 0.000 2.117 662 M HA -0.164 4.319 4.480 0.004 0.000 0.262 662 M C 1.902 178.123 176.300 -0.132 0.000 1.065 662 M CA 2.060 57.081 55.300 -0.465 0.000 1.114 662 M CB -0.023 32.298 32.600 -0.464 0.000 1.361 662 M HN 0.452 nan 8.290 nan 0.000 0.408 663 E N -0.032 120.097 120.200 -0.118 0.000 2.077 663 E HA -0.233 4.120 4.350 0.004 0.000 0.193 663 E C 1.727 178.317 176.600 -0.015 0.000 0.989 663 E CA 1.453 57.821 56.400 -0.053 0.000 0.800 663 E CB -0.444 29.217 29.700 -0.065 0.000 0.746 663 E HN 0.672 nan 8.360 nan 0.000 0.452 664 N N 0.469 119.128 118.700 -0.069 0.000 2.120 664 N HA -0.190 4.552 4.740 0.004 0.000 0.188 664 N C 1.739 177.208 175.510 -0.069 0.000 1.024 664 N CA 0.729 53.749 53.050 -0.049 0.000 0.852 664 N CB 0.221 38.686 38.487 -0.035 0.000 1.003 664 N HN 0.098 nan 8.380 nan 0.000 0.424 665 E N 0.203 120.291 120.200 -0.187 0.000 2.077 665 E HA -0.183 4.170 4.350 0.004 0.000 0.193 665 E C 1.765 178.295 176.600 -0.116 0.000 0.989 665 E CA 0.977 57.247 56.400 -0.217 0.000 0.800 665 E CB -0.473 28.973 29.700 -0.424 0.000 0.746 665 E HN 0.531 nan 8.360 nan 0.000 0.452 666 Y N 1.157 121.379 120.300 -0.129 0.000 2.165 666 Y HA -0.185 4.367 4.550 0.004 0.000 0.286 666 Y C 2.600 178.478 175.900 -0.036 0.000 1.155 666 Y CA 1.597 59.662 58.100 -0.058 0.000 1.164 666 Y CB -0.112 38.322 38.460 -0.042 0.000 0.978 666 Y HN -0.013 nan 8.280 nan 0.000 0.513 667 R N -1.205 119.361 120.500 0.110 0.000 2.090 667 R HA -0.105 4.237 4.340 0.004 0.000 0.228 667 R C 2.270 178.586 176.300 0.025 0.000 1.110 667 R CA 1.506 57.642 56.100 0.059 0.000 0.973 667 R CB -0.600 29.722 30.300 0.037 0.000 0.869 667 R HN 0.539 nan 8.270 nan 0.000 0.440 668 C N -1.726 117.577 119.300 0.006 0.000 2.735 668 C HA 0.357 4.819 4.460 0.004 0.000 0.271 668 C C 2.002 176.983 174.990 -0.016 0.000 1.281 668 C CA -0.380 58.640 59.018 0.002 0.000 1.719 668 C CB -0.007 27.744 27.740 0.018 0.000 2.024 668 C HN 0.331 nan 8.230 nan 0.000 0.566 669 R N 0.063 120.533 120.500 -0.050 0.000 2.513 669 R HA 0.334 4.677 4.340 0.004 0.000 0.245 669 R C 1.550 177.790 176.300 -0.099 0.000 0.908 669 R CA 0.965 57.018 56.100 -0.078 0.000 1.023 669 R CB 0.454 30.681 30.300 -0.121 0.000 1.338 669 R HN 0.634 nan 8.270 nan 0.000 0.575 670 G N -0.085 108.656 108.800 -0.099 0.000 2.141 670 G HA2 -0.140 3.822 3.960 0.004 0.000 0.231 670 G HA3 -0.140 3.822 3.960 0.004 0.000 0.231 670 G C 0.113 174.859 174.900 -0.256 0.000 0.984 670 G CA 0.023 45.064 45.100 -0.098 0.000 0.660 670 G HN 0.810 nan 8.290 nan 0.000 0.525 671 G N -2.370 106.139 108.800 -0.485 0.000 2.321 671 G HA2 0.546 4.508 3.960 0.004 0.000 0.298 671 G HA3 0.546 4.508 3.960 0.004 0.000 0.298 671 G C -0.919 173.612 174.900 -0.615 0.000 1.385 671 G CA 0.387 44.983 45.100 -0.840 0.000 0.856 671 G HN 1.830 nan 8.290 nan 0.000 0.584 672 C N 2.322 121.309 119.300 -0.521 0.000 3.140 672 C HA 0.599 5.061 4.460 0.004 0.000 0.374 672 C C -2.523 172.345 174.990 -0.204 0.000 1.055 672 C CA -1.117 57.733 59.018 -0.281 0.000 1.315 672 C CB 0.559 28.169 27.740 -0.216 0.000 1.732 672 C HN 0.696 nan 8.230 nan 0.000 0.532 673 P HA 0.376 nan 4.420 nan 0.000 0.264 673 P C -0.534 176.650 177.300 -0.194 0.000 1.193 673 P CA 0.716 63.419 63.100 -0.661 0.000 0.763 673 P CB 1.045 32.118 31.700 -1.045 0.000 0.810 674 A N 2.435 125.220 122.820 -0.059 0.000 2.488 674 A HA 0.408 4.730 4.320 0.004 0.000 0.298 674 A C -1.087 176.554 177.584 0.096 0.000 1.044 674 A CA -0.564 51.533 52.037 0.100 0.000 0.693 674 A CB 1.316 20.507 19.000 0.318 0.000 1.272 674 A HN 0.450 nan 8.150 nan 0.000 0.402 675 D N 1.893 122.338 120.400 0.076 0.000 2.443 675 D HA 0.151 4.794 4.640 0.004 0.000 0.221 675 D C 0.784 177.222 176.300 0.230 0.000 1.097 675 D CA -0.474 53.605 54.000 0.132 0.000 0.865 675 D CB 0.371 41.201 40.800 0.049 0.000 1.034 675 D HN 0.592 nan 8.370 nan 0.000 0.511 676 W N 3.961 125.302 121.300 0.069 0.000 2.321 676 W HA -0.267 4.396 4.660 0.004 0.000 0.306 676 W C 1.741 178.302 176.519 0.070 0.000 1.217 676 W CA 1.182 58.559 57.345 0.053 0.000 1.257 676 W CB 0.016 29.489 29.460 0.021 0.000 1.145 676 W HN 0.306 nan 8.180 nan 0.000 0.509 677 V N -0.368 119.874 119.914 0.546 0.000 2.380 677 V HA -0.338 3.785 4.120 0.004 0.000 0.251 677 V C 1.602 177.829 176.094 0.222 0.000 1.063 677 V CA 2.220 64.777 62.300 0.429 0.000 1.055 677 V CB -0.958 31.108 31.823 0.406 0.000 0.657 677 V HN 0.328 nan 8.190 nan 0.000 0.455 678 W N -1.415 119.890 121.300 0.008 0.000 2.630 678 W HA 0.211 4.873 4.660 0.004 0.000 0.271 678 W C 2.208 178.638 176.519 -0.149 0.000 1.244 678 W CA -0.012 57.303 57.345 -0.049 0.000 1.353 678 W CB -0.158 29.292 29.460 -0.017 0.000 1.080 678 W HN 0.082 nan 8.180 nan 0.000 0.594 679 I N -0.037 120.524 120.570 -0.015 0.000 2.252 679 I HA -0.107 4.066 4.170 0.004 0.000 0.245 679 I C 0.698 176.621 176.117 -0.324 0.000 1.102 679 I CA 0.855 62.010 61.300 -0.241 0.000 1.385 679 I CB -1.596 36.183 38.000 -0.368 0.000 1.064 679 I HN -0.413 nan 8.210 nan 0.000 0.414 680 V N 3.739 123.371 119.914 -0.469 0.000 2.529 680 V HA 0.057 4.180 4.120 0.004 0.000 0.292 680 V C -1.884 174.037 176.094 -0.288 0.000 1.028 680 V CA -0.992 61.017 62.300 -0.485 0.000 1.074 680 V CB 0.041 31.345 31.823 -0.864 0.000 0.958 680 V HN 0.128 nan 8.190 nan 0.000 0.481 681 P HA 0.100 nan 4.420 nan 0.000 0.268 681 P C -1.820 175.349 177.300 -0.217 0.000 1.208 681 P CA -0.994 61.980 63.100 -0.210 0.000 0.777 681 P CB 0.067 31.643 31.700 -0.208 0.000 0.875 682 P HA -0.015 nan 4.420 nan 0.000 0.242 682 P C -0.009 177.176 177.300 -0.193 0.000 1.197 682 P CA 1.170 64.150 63.100 -0.199 0.000 0.765 682 P CB 0.009 31.585 31.700 -0.206 0.000 0.936 683 M N -5.126 114.324 119.600 -0.251 0.000 2.575 683 M HA 0.515 4.997 4.480 0.004 0.000 0.284 683 M C -0.220 175.946 176.300 -0.224 0.000 1.253 683 M CA -0.670 54.492 55.300 -0.230 0.000 0.861 683 M CB 1.886 34.324 32.600 -0.269 0.000 1.733 683 M HN -0.389 nan 8.290 nan 0.000 0.462 684 S N 0.540 116.165 115.700 -0.125 0.000 3.477 684 S HA -0.195 4.278 4.470 0.004 0.000 0.357 684 S C 1.149 175.712 174.600 -0.061 0.000 1.083 684 S CA 0.958 59.128 58.200 -0.049 0.000 1.042 684 S CB -1.959 61.282 63.200 0.068 0.000 0.911 684 S HN 1.222 nan 8.310 nan 0.000 0.490 685 G N 2.353 111.088 108.800 -0.108 0.000 2.719 685 G HA2 -0.381 3.582 3.960 0.004 0.000 0.219 685 G HA3 -0.381 3.582 3.960 0.004 0.000 0.219 685 G C 1.476 176.247 174.900 -0.215 0.000 1.234 685 G CA 1.795 46.836 45.100 -0.099 0.000 0.788 685 G HN 1.333 nan 8.290 nan 0.000 0.619 686 S N 0.736 116.045 115.700 -0.652 0.000 2.555 686 S HA 0.027 4.499 4.470 0.004 0.000 0.230 686 S C 2.065 176.607 174.600 -0.096 0.000 0.978 686 S CA 1.045 58.706 58.200 -0.899 0.000 0.934 686 S CB -0.438 61.949 63.200 -1.355 0.000 0.766 686 S HN 0.819 nan 8.310 nan 0.000 0.533 687 I N 0.769 121.340 120.570 0.000 0.000 3.810 687 I HA 0.280 4.453 4.170 0.004 0.000 0.322 687 I C 0.294 176.544 176.117 0.223 0.000 1.288 687 I CA -0.357 61.023 61.300 0.133 0.000 1.143 687 I CB -0.554 37.519 38.000 0.121 0.000 1.012 687 I HN 0.210 nan 8.210 nan 0.000 0.423 688 T N -1.978 112.702 114.554 0.210 0.000 2.888 688 T HA 0.476 4.829 4.350 0.004 0.000 0.284 688 T C -1.633 173.237 174.700 0.283 0.000 1.017 688 T CA -1.934 60.307 62.100 0.234 0.000 1.022 688 T CB 1.936 70.895 68.868 0.152 0.000 1.013 688 T HN -0.105 nan 8.240 nan 0.000 0.465 689 P HA -0.094 nan 4.420 nan 0.000 0.220 689 P C 1.841 179.338 177.300 0.330 0.000 1.148 689 P CA 1.056 64.354 63.100 0.330 0.000 0.803 689 P CB -0.354 31.483 31.700 0.230 0.000 0.782 690 V N -3.230 116.818 119.914 0.224 0.000 2.469 690 V HA -0.237 3.885 4.120 0.004 0.000 0.251 690 V C 2.383 178.530 176.094 0.088 0.000 1.064 690 V CA 1.491 63.878 62.300 0.145 0.000 1.066 690 V CB -2.364 29.456 31.823 -0.005 0.000 0.667 690 V HN -0.098 nan 8.190 nan 0.000 0.461 691 F N 1.697 121.594 119.950 -0.088 0.000 2.161 691 F HA -0.184 4.345 4.527 0.003 0.000 0.300 691 F C 2.435 178.341 175.800 0.177 0.000 1.089 691 F CA 2.285 60.238 58.000 -0.080 0.000 1.282 691 F CB -0.264 38.579 39.000 -0.261 0.000 1.010 691 F HN 0.284 nan 8.300 nan 0.000 0.485 692 H N -1.146 118.248 119.070 0.541 0.000 2.539 692 H HA 0.112 4.670 4.556 0.004 0.000 0.269 692 H C 0.331 175.912 175.328 0.422 0.000 0.980 692 H CA 0.191 56.519 56.048 0.467 0.000 1.152 692 H CB -0.137 29.877 29.762 0.419 0.000 1.407 692 H HN 0.240 nan 8.280 nan 0.000 0.564 693 Q N 2.015 122.098 119.800 0.472 0.000 2.331 693 Q HA 0.143 4.485 4.340 0.004 0.000 0.257 693 Q C -0.514 175.739 176.000 0.421 0.000 0.957 693 Q CA -0.281 55.754 55.803 0.385 0.000 0.923 693 Q CB 0.669 29.599 28.738 0.320 0.000 1.212 693 Q HN 0.226 nan 8.270 nan 0.000 0.443 694 E N 3.441 123.828 120.200 0.313 0.000 2.373 694 E HA 0.287 4.639 4.350 0.004 0.000 0.267 694 E C -0.519 176.233 176.600 0.254 0.000 1.032 694 E CA 0.229 56.779 56.400 0.250 0.000 0.889 694 E CB 0.798 30.621 29.700 0.206 0.000 0.984 694 E HN 0.612 nan 8.360 nan 0.000 0.425 695 M N 2.378 122.133 119.600 0.257 0.000 2.550 695 M HA 0.413 4.896 4.480 0.004 0.000 0.292 695 M C -1.147 175.283 176.300 0.217 0.000 1.221 695 M CA -0.704 54.764 55.300 0.279 0.000 0.873 695 M CB 1.801 34.613 32.600 0.353 0.000 1.727 695 M HN 0.228 nan 8.290 nan 0.000 0.459 696 L N 1.674 123.035 121.223 0.231 0.000 2.333 696 L HA 0.506 4.848 4.340 0.004 0.000 0.280 696 L C -0.604 176.354 176.870 0.147 0.000 1.004 696 L CA -0.404 54.572 54.840 0.226 0.000 0.820 696 L CB 1.616 43.871 42.059 0.326 0.000 1.247 696 L HN 0.711 nan 8.230 nan 0.000 0.416 697 N N 3.318 122.101 118.700 0.139 0.000 2.424 697 N HA 0.531 5.273 4.740 0.004 0.000 0.271 697 N C -1.681 173.905 175.510 0.126 0.000 0.985 697 N CA -0.393 52.671 53.050 0.023 0.000 0.921 697 N CB 1.189 39.705 38.487 0.048 0.000 1.149 697 N HN 0.485 nan 8.380 nan 0.000 0.492 698 Y N 0.031 120.343 120.300 0.020 0.000 2.638 698 Y HA 0.490 5.042 4.550 0.004 0.000 0.335 698 Y C -1.296 174.597 175.900 -0.011 0.000 1.155 698 Y CA -1.395 56.711 58.100 0.010 0.000 1.046 698 Y CB 0.785 39.263 38.460 0.029 0.000 1.303 698 Y HN 0.202 nan 8.280 nan 0.000 0.460 699 R N 1.984 122.589 120.500 0.176 0.000 2.294 699 R HA 0.710 5.052 4.340 0.004 0.000 0.319 699 R C -1.364 174.995 176.300 0.098 0.000 0.984 699 R CA -0.605 55.532 56.100 0.062 0.000 0.861 699 R CB 1.346 31.660 30.300 0.023 0.000 1.104 699 R HN 0.627 nan 8.270 nan 0.000 0.451 700 L N 1.707 122.953 121.223 0.038 0.000 2.333 700 L HA 0.574 4.916 4.340 0.004 0.000 0.269 700 L C 0.215 177.079 176.870 -0.010 0.000 1.010 700 L CA -0.915 53.948 54.840 0.039 0.000 0.818 700 L CB 2.381 44.461 42.059 0.035 0.000 1.306 700 L HN 0.681 nan 8.230 nan 0.000 0.430 701 T N -1.087 113.469 114.554 0.004 0.000 2.888 701 T HA 0.598 4.951 4.350 0.004 0.000 0.284 701 T C -2.652 172.067 174.700 0.032 0.000 1.017 701 T CA -2.227 59.865 62.100 -0.013 0.000 1.022 701 T CB 1.568 70.434 68.868 -0.003 0.000 1.013 701 T HN 0.194 nan 8.240 nan 0.000 0.465 702 P HA 0.294 nan 4.420 nan 0.000 0.268 702 P C -0.511 176.679 177.300 -0.183 0.000 1.208 702 P CA -0.165 62.871 63.100 -0.106 0.000 0.777 702 P CB 0.435 32.059 31.700 -0.126 0.000 0.875 703 S N 0.386 115.935 115.700 -0.251 0.000 2.607 703 S HA 0.673 5.146 4.470 0.004 0.000 0.273 703 S C -1.358 173.030 174.600 -0.353 0.000 1.148 703 S CA -0.842 57.199 58.200 -0.265 0.000 0.833 703 S CB 0.883 64.003 63.200 -0.134 0.000 1.130 703 S HN 0.162 nan 8.310 nan 0.000 0.470 704 F N 1.078 120.965 119.950 -0.104 0.000 2.436 704 F HA 0.627 5.156 4.527 0.004 0.000 0.340 704 F C 0.698 176.406 175.800 -0.152 0.000 1.113 704 F CA -0.382 57.562 58.000 -0.093 0.000 1.022 704 F CB 1.597 40.527 39.000 -0.116 0.000 1.128 704 F HN 0.509 nan 8.300 nan 0.000 0.466 705 E N 2.281 122.525 120.200 0.074 0.000 2.369 705 E HA 0.282 4.634 4.350 0.004 0.000 0.270 705 E C -1.211 175.379 176.600 -0.016 0.000 0.909 705 E CA -0.877 55.478 56.400 -0.076 0.000 0.775 705 E CB 2.274 31.958 29.700 -0.026 0.000 1.270 705 E HN 0.514 nan 8.360 nan 0.000 0.445 706 Y N 0.839 121.149 120.300 0.017 0.000 2.314 706 Y HA 0.131 4.684 4.550 0.004 0.000 0.334 706 Y C 1.064 176.954 175.900 -0.017 0.000 1.266 706 Y CA -0.235 57.862 58.100 -0.004 0.000 1.391 706 Y CB 0.946 39.394 38.460 -0.020 0.000 1.306 706 Y HN 0.298 nan 8.280 nan 0.000 0.558 707 Q N 1.508 121.388 119.800 0.134 0.000 2.418 707 Q HA 0.514 4.857 4.340 0.004 0.000 0.282 707 Q C -3.074 172.882 176.000 -0.074 0.000 1.044 707 Q CA -2.379 53.435 55.803 0.019 0.000 0.813 707 Q CB 1.987 30.727 28.738 0.003 0.000 1.428 707 Q HN 0.316 nan 8.270 nan 0.000 0.402 708 P HA 0.056 nan 4.420 nan 0.000 0.269 708 P C -0.751 176.313 177.300 -0.392 0.000 1.215 708 P CA -0.060 62.906 63.100 -0.223 0.000 0.780 708 P CB 0.493 32.080 31.700 -0.188 0.000 0.898 709 D N 3.496 123.542 120.400 -0.589 0.000 2.458 709 D HA -0.018 4.624 4.640 0.004 0.000 0.243 709 D C -0.874 174.756 176.300 -1.115 0.000 1.146 709 D CA -0.840 52.508 54.000 -1.087 0.000 0.877 709 D CB 0.660 40.416 40.800 -1.740 0.000 1.176 709 D HN 0.302 nan 8.370 nan 0.000 0.461 710 P HA -0.181 nan 4.420 nan 0.000 0.216 710 P C 1.447 178.208 177.300 -0.898 0.000 1.150 710 P CA 1.416 63.906 63.100 -1.018 0.000 0.843 710 P CB -0.173 30.609 31.700 -1.531 0.000 0.787 711 W N 0.624 121.465 121.300 -0.766 0.000 2.421 711 W HA 0.025 4.688 4.660 0.004 0.000 0.270 711 W C 1.413 177.937 176.519 0.008 0.000 1.233 711 W CA 0.520 57.730 57.345 -0.225 0.000 1.226 711 W CB -2.092 27.413 29.460 0.074 0.000 1.121 711 W HN -0.142 nan 8.180 nan 0.000 0.579 712 N N 0.330 118.878 118.700 -0.254 0.000 2.446 712 N HA -0.046 4.696 4.740 0.004 0.000 0.179 712 N C 1.510 176.985 175.510 -0.058 0.000 1.054 712 N CA 1.989 54.981 53.050 -0.097 0.000 0.905 712 N CB -0.209 38.147 38.487 -0.218 0.000 0.973 712 N HN 0.516 nan 8.380 nan 0.000 0.448 713 T N -3.858 110.632 114.554 -0.106 0.000 2.964 713 T HA 0.046 4.398 4.350 0.004 0.000 0.249 713 T C 0.655 175.345 174.700 -0.017 0.000 1.000 713 T CA -0.225 61.837 62.100 -0.062 0.000 0.992 713 T CB -0.207 68.597 68.868 -0.108 0.000 1.087 713 T HN 0.060 nan 8.240 nan 0.000 0.489 714 H N 1.924 120.923 119.070 -0.119 0.000 3.094 714 H HA 0.358 4.916 4.556 0.004 0.000 0.320 714 H C -0.515 174.750 175.328 -0.105 0.000 1.000 714 H CA 0.025 55.988 56.048 -0.142 0.000 1.413 714 H CB 0.288 29.934 29.762 -0.193 0.000 1.405 714 H HN 0.082 nan 8.280 nan 0.000 0.586 715 V N 7.404 126.877 119.914 -0.735 0.000 2.368 715 V HA 0.023 4.145 4.120 0.004 0.000 0.266 715 V C -0.182 175.464 176.094 -0.747 0.000 1.045 715 V CA -0.432 61.589 62.300 -0.464 0.000 0.899 715 V CB -0.281 31.376 31.823 -0.277 0.000 1.006 715 V HN 0.727 nan 8.190 nan 0.000 0.470 716 W N 5.413 126.557 121.300 -0.261 0.000 2.218 716 W HA 0.405 5.067 4.660 0.004 0.000 0.326 716 W C 0.724 177.217 176.519 -0.044 0.000 1.276 716 W CA -0.392 56.918 57.345 -0.058 0.000 1.210 716 W CB 0.626 30.140 29.460 0.091 0.000 1.143 716 W HN 0.339 nan 8.180 nan 0.000 0.563 717 K N 0.000 120.547 120.400 0.244 0.000 2.780 717 K HA 0.000 4.322 4.320 0.004 0.000 0.191 717 K CA 0.000 56.370 56.287 0.139 0.000 0.838 717 K CB 0.000 32.553 32.500 0.089 0.000 1.064 717 K HN 0.000 nan 8.250 nan 0.000 0.543