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 1cz7_1_D DATA FIRST_RESID 296 DATA SEQUENCE LSTEVVHLRQ RTEELLRCNE QQAAELETCK EQLFQSNMER KELHNTVMDL DATA SEQUENCE RGNIRVFCRI RPPLESEENR MCCTWTYHDE STVELQSIDA QAKSKMGQQI DATA SEQUENCE FSFDQVFHPL SSQSDIFEMV SPLIQSALDG YNICIFAYGQ TGSGKTYTMD DATA SEQUENCE GVPESVGVIP RTVDLLFDSI RGYRNLGWEY EIKATFLEIY NEVLYDLLSN DATA SEQUENCE EQKDMEIRMA KNNKNDIYVS NITEETVLDP NHLRHLMHTA KMNRATASTA DATA SEQUENCE GNERSSRSHA VTKLELIGRH AEKQEISVGS INLVDLAGSE SPXXXXXXXX DATA SEQUENCE XXXINRSLSE LTNVILALLQ KQDHIPYRNS KLTHLLMPSL GGNSKTLMFI DATA SEQUENCE NVSPFQDCFQ ESVKSLRFAA SVNSCK 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 296 L HA 0.000 nan 4.340 nan 0.000 0.249 296 L C 0.000 176.874 176.870 0.007 0.000 1.165 296 L CA 0.000 54.841 54.840 0.001 0.000 0.813 296 L CB 0.000 42.060 42.059 0.002 0.000 0.961 297 S N -0.449 115.256 115.700 0.009 0.000 2.478 297 S HA -0.226 4.244 4.470 0.000 0.000 0.256 297 S C 1.324 175.936 174.600 0.020 0.000 1.003 297 S CA 1.987 60.195 58.200 0.013 0.000 0.976 297 S CB -1.171 62.035 63.200 0.010 0.000 0.751 297 S HN 0.652 nan 8.310 nan 0.000 0.513 298 T N 1.432 115.997 114.554 0.019 0.000 2.904 298 T HA -0.009 4.341 4.350 0.000 0.000 0.267 298 T C 1.624 176.353 174.700 0.050 0.000 1.059 298 T CA 1.388 63.504 62.100 0.027 0.000 1.137 298 T CB -0.273 68.602 68.868 0.011 0.000 0.879 298 T HN 0.717 nan 8.240 nan 0.000 0.467 299 E N 1.050 121.272 120.200 0.036 0.000 2.001 299 E HA -0.123 4.227 4.350 0.000 0.000 0.195 299 E C 2.183 178.838 176.600 0.091 0.000 1.002 299 E CA 1.311 57.745 56.400 0.057 0.000 0.819 299 E CB -0.460 29.256 29.700 0.027 0.000 0.769 299 E HN 0.180 nan 8.360 nan 0.000 0.454 300 V N 0.417 120.363 119.914 0.054 0.000 2.252 300 V HA -0.361 3.759 4.120 0.000 0.000 0.255 300 V C 2.437 178.559 176.094 0.045 0.000 1.071 300 V CA 2.001 64.327 62.300 0.043 0.000 1.050 300 V CB -0.937 30.902 31.823 0.025 0.000 0.654 300 V HN 0.250 nan 8.190 nan 0.000 0.448 301 V N -0.435 119.509 119.914 0.050 0.000 2.343 301 V HA -0.298 3.823 4.120 0.000 0.000 0.247 301 V C 2.450 178.575 176.094 0.052 0.000 1.051 301 V CA 2.444 64.769 62.300 0.041 0.000 1.036 301 V CB -0.873 30.974 31.823 0.041 0.000 0.654 301 V HN 0.735 nan 8.190 nan 0.000 0.451 302 H N -0.163 118.906 119.070 -0.000 0.000 2.293 302 H HA -0.110 4.446 4.556 0.000 0.000 0.300 302 H C 2.272 177.600 175.328 -0.000 0.000 1.082 302 H CA 2.096 58.144 56.048 -0.000 0.000 1.308 302 H CB -0.049 29.713 29.762 0.000 0.000 1.375 302 H HN 0.332 nan 8.280 nan 0.000 0.495 303 L N 0.356 121.617 121.223 0.063 0.000 2.017 303 L HA -0.175 4.165 4.340 0.000 0.000 0.208 303 L C 3.055 179.899 176.870 -0.044 0.000 1.073 303 L CA 1.020 55.865 54.840 0.008 0.000 0.745 303 L CB -0.524 41.573 42.059 0.064 0.000 0.894 303 L HN 0.235 nan 8.230 nan 0.000 0.432 304 R N -0.188 120.299 120.500 -0.021 0.000 2.154 304 R HA -0.259 4.081 4.340 0.000 0.000 0.248 304 R C 2.235 178.503 176.300 -0.052 0.000 1.155 304 R CA 1.756 57.840 56.100 -0.026 0.000 0.979 304 R CB -0.321 29.971 30.300 -0.013 0.000 0.869 304 R HN 0.549 nan 8.270 nan 0.000 0.452 305 Q N 0.051 119.795 119.800 -0.093 0.000 2.089 305 Q HA -0.104 4.236 4.340 0.000 0.000 0.195 305 Q C 1.979 177.900 176.000 -0.132 0.000 0.963 305 Q CA 0.725 56.460 55.803 -0.113 0.000 0.834 305 Q CB 0.141 28.794 28.738 -0.143 0.000 0.906 305 Q HN 0.013 nan 8.270 nan 0.000 0.452 306 R N 0.159 120.540 120.500 -0.198 0.000 2.094 306 R HA -0.091 4.249 4.340 0.000 0.000 0.239 306 R C 2.187 178.442 176.300 -0.075 0.000 1.137 306 R CA 2.283 58.294 56.100 -0.149 0.000 0.943 306 R CB -0.970 29.239 30.300 -0.151 0.000 0.850 306 R HN 0.277 nan 8.270 nan 0.000 0.433 307 T N 0.239 114.759 114.554 -0.057 0.000 2.869 307 T HA -0.147 4.203 4.350 0.000 0.000 0.270 307 T C 1.360 176.041 174.700 -0.032 0.000 1.082 307 T CA 1.688 63.769 62.100 -0.033 0.000 1.123 307 T CB -0.147 68.707 68.868 -0.023 0.000 0.856 307 T HN 0.350 nan 8.240 nan 0.000 0.499 308 E N 0.551 120.726 120.200 -0.041 0.000 2.045 308 E HA 0.005 4.355 4.350 0.000 0.000 0.190 308 E C 2.303 178.883 176.600 -0.034 0.000 0.968 308 E CA 0.429 56.809 56.400 -0.034 0.000 0.813 308 E CB -0.100 29.579 29.700 -0.036 0.000 0.780 308 E HN 0.441 nan 8.360 nan 0.000 0.455 309 E N 0.391 120.564 120.200 -0.045 0.000 2.136 309 E HA -0.289 4.061 4.350 0.000 0.000 0.202 309 E C 1.794 178.378 176.600 -0.027 0.000 1.019 309 E CA 1.262 57.639 56.400 -0.038 0.000 0.819 309 E CB 0.015 29.685 29.700 -0.050 0.000 0.739 309 E HN 0.073 nan 8.360 nan 0.000 0.458 310 L N 0.335 121.542 121.223 -0.027 0.000 1.993 310 L HA -0.146 4.194 4.340 0.000 0.000 0.206 310 L C 2.517 179.378 176.870 -0.014 0.000 1.074 310 L CA 1.090 55.920 54.840 -0.017 0.000 0.746 310 L CB -1.018 41.032 42.059 -0.015 0.000 0.896 310 L HN 0.262 nan 8.230 nan 0.000 0.435 311 L N -0.522 120.692 121.223 -0.015 0.000 2.468 311 L HA -0.256 4.084 4.340 0.000 0.000 0.225 311 L C 2.320 179.183 176.870 -0.012 0.000 1.139 311 L CA 1.709 56.542 54.840 -0.013 0.000 0.792 311 L CB -0.522 41.529 42.059 -0.014 0.000 0.916 311 L HN 0.225 nan 8.230 nan 0.000 0.446 312 R N -2.628 117.864 120.500 -0.013 0.000 2.087 312 R HA 0.047 4.387 4.340 0.000 0.000 0.213 312 R C 2.329 178.624 176.300 -0.009 0.000 1.137 312 R CA 1.009 57.102 56.100 -0.012 0.000 1.022 312 R CB -1.304 28.988 30.300 -0.013 0.000 0.920 312 R HN 0.402 nan 8.270 nan 0.000 0.451 313 C N 1.635 120.930 119.300 -0.009 0.000 2.398 313 C HA -0.123 4.337 4.460 0.000 0.000 0.282 313 C C 1.837 176.825 174.990 -0.004 0.000 1.275 313 C CA 1.340 60.354 59.018 -0.006 0.000 1.797 313 C CB -1.257 26.479 27.740 -0.006 0.000 1.991 313 C HN 0.473 nan 8.230 nan 0.000 0.505 314 N N -0.682 118.015 118.700 -0.005 0.000 2.258 314 N HA -0.101 4.639 4.740 0.000 0.000 0.183 314 N C 1.839 177.346 175.510 -0.005 0.000 1.029 314 N CA 0.968 54.015 53.050 -0.004 0.000 0.857 314 N CB -0.333 38.151 38.487 -0.004 0.000 1.008 314 N HN 0.409 nan 8.380 nan 0.000 0.433 315 E N 1.231 121.427 120.200 -0.007 0.000 2.284 315 E HA -0.260 4.090 4.350 0.000 0.000 0.200 315 E C 1.762 178.358 176.600 -0.007 0.000 1.008 315 E CA 1.396 57.791 56.400 -0.008 0.000 0.829 315 E CB -0.177 29.517 29.700 -0.009 0.000 0.744 315 E HN 0.442 nan 8.360 nan 0.000 0.491 316 Q N -1.022 118.775 119.800 -0.005 0.000 2.063 316 Q HA -0.083 4.257 4.340 0.000 0.000 0.194 316 Q C 2.535 178.534 176.000 -0.002 0.000 0.974 316 Q CA 0.851 56.652 55.803 -0.004 0.000 0.827 316 Q CB -0.287 28.449 28.738 -0.003 0.000 0.902 316 Q HN 0.408 nan 8.270 nan 0.000 0.462 317 Q N -0.069 119.731 119.800 -0.001 0.000 2.142 317 Q HA -0.279 4.061 4.340 0.000 0.000 0.213 317 Q C 1.939 177.940 176.000 0.002 0.000 1.004 317 Q CA 2.074 57.879 55.803 0.002 0.000 0.883 317 Q CB -0.209 28.531 28.738 0.002 0.000 0.939 317 Q HN 0.531 nan 8.270 nan 0.000 0.413 318 A N 0.118 122.938 122.820 -0.001 0.000 1.897 318 A HA 0.024 4.344 4.320 0.000 0.000 0.215 318 A C 2.108 179.690 177.584 -0.004 0.000 1.181 318 A CA 1.369 53.404 52.037 -0.002 0.000 0.620 318 A CB -0.472 18.525 19.000 -0.005 0.000 0.821 318 A HN 0.425 nan 8.150 nan 0.000 0.443 319 A N -0.538 122.279 122.820 -0.005 0.000 2.167 319 A HA 0.006 4.327 4.320 0.000 0.000 0.214 319 A C 1.878 179.460 177.584 -0.002 0.000 1.151 319 A CA 1.336 53.369 52.037 -0.007 0.000 0.735 319 A CB -0.335 18.660 19.000 -0.008 0.000 0.802 319 A HN 0.692 nan 8.150 nan 0.000 0.467 320 E N -0.329 119.871 120.200 0.001 0.000 2.140 320 E HA -0.083 4.267 4.350 0.000 0.000 0.191 320 E C 1.786 178.391 176.600 0.008 0.000 0.973 320 E CA 0.799 57.202 56.400 0.004 0.000 0.829 320 E CB -0.149 29.554 29.700 0.005 0.000 0.781 320 E HN 0.444 nan 8.360 nan 0.000 0.466 321 L N 1.471 122.699 121.223 0.008 0.000 2.201 321 L HA -0.066 4.274 4.340 0.000 0.000 0.212 321 L C 2.002 178.880 176.870 0.014 0.000 1.105 321 L CA 1.489 56.337 54.840 0.013 0.000 0.775 321 L CB -0.092 41.974 42.059 0.011 0.000 0.913 321 L HN 0.039 nan 8.230 nan 0.000 0.440 322 E N -0.524 119.679 120.200 0.005 0.000 2.072 322 E HA -0.139 4.211 4.350 0.000 0.000 0.190 322 E C 2.069 178.673 176.600 0.006 0.000 0.982 322 E CA 1.590 57.989 56.400 -0.001 0.000 0.803 322 E CB -0.352 29.340 29.700 -0.013 0.000 0.755 322 E HN 0.516 nan 8.360 nan 0.000 0.453 323 T N 1.043 115.602 114.554 0.008 0.000 2.622 323 T HA -0.217 4.133 4.350 0.000 0.000 0.266 323 T C 2.068 176.786 174.700 0.029 0.000 1.047 323 T CA 1.552 63.661 62.100 0.015 0.000 1.159 323 T CB -0.750 68.125 68.868 0.013 0.000 0.863 323 T HN 0.311 nan 8.240 nan 0.000 0.422 324 C N 1.982 121.300 119.300 0.030 0.000 2.363 324 C HA -0.190 4.270 4.460 0.000 0.000 0.274 324 C C 2.671 177.697 174.990 0.060 0.000 1.183 324 C CA 1.341 60.383 59.018 0.040 0.000 1.771 324 C CB -1.029 26.731 27.740 0.034 0.000 2.059 324 C HN 0.551 nan 8.230 nan 0.000 0.455 325 K N -0.004 120.433 120.400 0.063 0.000 1.991 325 K HA -0.204 4.116 4.320 0.000 0.000 0.212 325 K C 1.973 178.652 176.600 0.132 0.000 1.049 325 K CA 1.990 58.335 56.287 0.097 0.000 0.932 325 K CB -0.586 31.964 32.500 0.083 0.000 0.717 325 K HN 0.539 nan 8.250 nan 0.000 0.441 326 E N 1.430 121.680 120.200 0.083 0.000 2.147 326 E HA -0.255 4.095 4.350 0.000 0.000 0.199 326 E C 2.029 178.722 176.600 0.156 0.000 1.005 326 E CA 1.557 58.010 56.400 0.087 0.000 0.810 326 E CB -0.067 29.647 29.700 0.023 0.000 0.736 326 E HN 0.123 nan 8.360 nan 0.000 0.460 327 Q N -0.567 119.302 119.800 0.114 0.000 2.123 327 Q HA -0.007 4.333 4.340 0.000 0.000 0.199 327 Q C 1.904 177.978 176.000 0.124 0.000 0.966 327 Q CA 0.974 56.840 55.803 0.106 0.000 0.845 327 Q CB -0.489 28.289 28.738 0.067 0.000 0.907 327 Q HN 0.415 nan 8.270 nan 0.000 0.439 328 L N -0.222 121.080 121.223 0.131 0.000 1.976 328 L HA -0.095 4.245 4.340 0.000 0.000 0.209 328 L C 2.001 178.964 176.870 0.156 0.000 1.071 328 L CA 1.893 56.803 54.840 0.117 0.000 0.746 328 L CB -1.542 40.586 42.059 0.114 0.000 0.890 328 L HN 0.359 nan 8.230 nan 0.000 0.432 329 F N 0.261 120.253 119.950 0.069 0.000 2.184 329 F HA -0.326 4.201 4.527 0.000 0.000 0.301 329 F C 2.517 178.376 175.800 0.099 0.000 1.076 329 F CA 2.129 60.188 58.000 0.097 0.000 1.295 329 F CB -0.033 39.025 39.000 0.097 0.000 1.026 329 F HN 0.349 nan 8.300 nan 0.000 0.494 330 Q N -0.604 119.362 119.800 0.276 0.000 2.212 330 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 330 Q C 2.467 178.494 176.000 0.045 0.000 0.950 330 Q CA 1.079 56.987 55.803 0.176 0.000 0.863 330 Q CB -0.115 28.738 28.738 0.192 0.000 0.944 330 Q HN 0.409 nan 8.270 nan 0.000 0.465 331 S N 0.392 116.117 115.700 0.042 0.000 2.392 331 S HA -0.299 4.171 4.470 0.000 0.000 0.225 331 S C 1.743 176.328 174.600 -0.025 0.000 1.041 331 S CA 1.992 60.200 58.200 0.013 0.000 1.100 331 S CB -0.625 62.583 63.200 0.014 0.000 1.029 331 S HN 0.561 nan 8.310 nan 0.000 0.424 332 N N 0.520 119.183 118.700 -0.062 0.000 2.132 332 N HA -0.154 4.586 4.740 0.000 0.000 0.191 332 N C 1.852 177.291 175.510 -0.118 0.000 1.015 332 N CA 1.894 54.884 53.050 -0.101 0.000 0.864 332 N CB -0.319 38.088 38.487 -0.133 0.000 1.006 332 N HN 0.607 nan 8.380 nan 0.000 0.430 333 M N -0.169 119.333 119.600 -0.163 0.000 2.358 333 M HA -0.141 4.339 4.480 0.000 0.000 0.264 333 M C 1.654 177.937 176.300 -0.029 0.000 1.064 333 M CA 1.509 56.742 55.300 -0.112 0.000 1.093 333 M CB 0.085 32.635 32.600 -0.082 0.000 1.401 333 M HN 0.203 nan 8.290 nan 0.000 0.440 334 E N -0.335 119.855 120.200 -0.016 0.000 2.075 334 E HA -0.116 4.234 4.350 0.000 0.000 0.190 334 E C 2.105 178.709 176.600 0.006 0.000 0.969 334 E CA 0.232 56.636 56.400 0.007 0.000 0.815 334 E CB -0.026 29.681 29.700 0.013 0.000 0.776 334 E HN 0.356 nan 8.360 nan 0.000 0.457 335 R N 1.625 122.121 120.500 -0.007 0.000 2.119 335 R HA -0.240 4.100 4.340 0.000 0.000 0.246 335 R C 2.172 178.479 176.300 0.012 0.000 1.146 335 R CA 1.979 58.079 56.100 -0.000 0.000 0.962 335 R CB -0.219 30.068 30.300 -0.023 0.000 0.863 335 R HN 0.072 nan 8.270 nan 0.000 0.442 336 K N 0.467 120.857 120.400 -0.016 0.000 1.967 336 K HA -0.212 4.108 4.320 0.000 0.000 0.212 336 K C 1.955 178.571 176.600 0.026 0.000 1.044 336 K CA 1.792 58.064 56.287 -0.025 0.000 0.942 336 K CB -0.404 32.078 32.500 -0.029 0.000 0.726 336 K HN -0.034 nan 8.250 nan 0.000 0.440 337 E N 0.955 121.178 120.200 0.039 0.000 2.169 337 E HA -0.223 4.127 4.350 0.000 0.000 0.202 337 E C 1.927 178.557 176.600 0.050 0.000 1.016 337 E CA 1.733 58.168 56.400 0.058 0.000 0.817 337 E CB -0.309 29.419 29.700 0.047 0.000 0.736 337 E HN 0.474 nan 8.360 nan 0.000 0.462 338 L N -0.932 120.318 121.223 0.046 0.000 2.007 338 L HA -0.134 4.206 4.340 0.000 0.000 0.205 338 L C 2.592 179.502 176.870 0.066 0.000 1.073 338 L CA 1.710 56.575 54.840 0.041 0.000 0.744 338 L CB -0.706 41.372 42.059 0.031 0.000 0.898 338 L HN 0.396 nan 8.230 nan 0.000 0.435 339 H N -0.065 118.975 119.070 -0.050 0.000 2.357 339 H HA -0.286 4.270 4.556 0.000 0.000 0.296 339 H C 2.057 177.315 175.328 -0.117 0.000 1.108 339 H CA 2.126 58.129 56.048 -0.075 0.000 1.273 339 H CB 0.145 29.864 29.762 -0.071 0.000 1.367 339 H HN 0.259 nan 8.280 nan 0.000 0.498 340 N N -0.730 118.029 118.700 0.098 0.000 2.289 340 N HA -0.117 4.623 4.740 0.000 0.000 0.184 340 N C 1.579 177.058 175.510 -0.052 0.000 1.016 340 N CA 1.746 54.751 53.050 -0.075 0.000 0.872 340 N CB -0.082 38.301 38.487 -0.173 0.000 0.973 340 N HN 0.366 nan 8.380 nan 0.000 0.433 341 T N -0.847 113.700 114.554 -0.012 0.000 2.770 341 T HA -0.042 4.308 4.350 0.000 0.000 0.263 341 T C 1.983 176.655 174.700 -0.046 0.000 1.039 341 T CA 1.045 63.131 62.100 -0.023 0.000 1.142 341 T CB -0.468 68.395 68.868 -0.008 0.000 0.868 341 T HN -0.029 nan 8.240 nan 0.000 0.435 342 V N 2.327 122.205 119.914 -0.061 0.000 2.231 342 V HA -0.266 3.854 4.120 0.000 0.000 0.250 342 V C 2.695 178.727 176.094 -0.103 0.000 1.058 342 V CA 1.725 63.967 62.300 -0.097 0.000 1.022 342 V CB -0.650 31.077 31.823 -0.160 0.000 0.640 342 V HN 0.441 nan 8.190 nan 0.000 0.445 343 M N -0.600 118.929 119.600 -0.118 0.000 2.108 343 M HA -0.237 4.243 4.480 0.000 0.000 0.257 343 M C 2.131 178.381 176.300 -0.083 0.000 1.071 343 M CA 1.919 57.157 55.300 -0.103 0.000 1.093 343 M CB -1.401 31.148 32.600 -0.086 0.000 1.345 343 M HN 0.470 nan 8.290 nan 0.000 0.403 344 D N 0.287 120.642 120.400 -0.075 0.000 2.144 344 D HA -0.081 4.559 4.640 0.000 0.000 0.200 344 D C 2.167 178.438 176.300 -0.049 0.000 0.978 344 D CA 0.941 54.906 54.000 -0.058 0.000 0.833 344 D CB 0.191 40.964 40.800 -0.044 0.000 0.961 344 D HN 0.347 nan 8.370 nan 0.000 0.470 345 L N 0.267 121.460 121.223 -0.049 0.000 2.072 345 L HA -0.051 4.289 4.340 0.000 0.000 0.205 345 L C 2.745 179.585 176.870 -0.049 0.000 1.079 345 L CA 0.542 55.356 54.840 -0.044 0.000 0.752 345 L CB -0.305 41.729 42.059 -0.042 0.000 0.906 345 L HN -0.122 nan 8.230 nan 0.000 0.436 346 R N -0.069 120.397 120.500 -0.056 0.000 2.096 346 R HA -0.040 4.300 4.340 0.000 0.000 0.235 346 R C 1.418 177.683 176.300 -0.058 0.000 1.127 346 R CA 1.473 57.541 56.100 -0.054 0.000 0.968 346 R CB -0.296 29.971 30.300 -0.056 0.000 0.861 346 R HN 0.539 nan 8.270 nan 0.000 0.440 347 G N -2.148 106.615 108.800 -0.062 0.000 3.206 347 G HA2 -0.093 3.867 3.960 0.000 0.000 0.111 347 G HA3 -0.093 3.867 3.960 0.000 0.000 0.111 347 G C 0.138 175.001 174.900 -0.063 0.000 1.043 347 G CA 0.325 45.382 45.100 -0.070 0.000 1.273 347 G HN 0.167 nan 8.290 nan 0.000 0.502 348 N N -1.297 117.367 118.700 -0.060 0.000 2.993 348 N HA -0.136 4.604 4.740 0.000 0.000 0.171 348 N C -0.252 175.237 175.510 -0.035 0.000 1.446 348 N CA 1.507 54.531 53.050 -0.044 0.000 1.542 348 N CB -0.884 37.583 38.487 -0.033 0.000 1.042 348 N HN 0.499 nan 8.380 nan 0.000 0.638 349 I N 1.226 121.762 120.570 -0.057 0.000 2.517 349 I HA 0.350 4.520 4.170 0.000 0.000 0.280 349 I C -0.776 175.257 176.117 -0.140 0.000 1.061 349 I CA -0.401 60.861 61.300 -0.064 0.000 1.091 349 I CB 1.647 39.621 38.000 -0.043 0.000 1.205 349 I HN -0.005 nan 8.210 nan 0.000 0.459 350 R N 4.397 124.777 120.500 -0.201 0.000 2.480 350 R HA 0.689 5.029 4.340 0.000 0.000 0.306 350 R C -1.143 174.821 176.300 -0.560 0.000 0.958 350 R CA -0.608 55.250 56.100 -0.403 0.000 0.861 350 R CB 2.606 32.632 30.300 -0.456 0.000 1.171 350 R HN 0.244 nan 8.270 nan 0.000 0.445 351 V N 4.964 124.542 119.914 -0.560 0.000 2.398 351 V HA 0.487 4.607 4.120 0.000 0.000 0.286 351 V C -0.469 175.343 176.094 -0.470 0.000 1.026 351 V CA -0.439 61.621 62.300 -0.402 0.000 0.868 351 V CB 0.771 32.481 31.823 -0.188 0.000 0.982 351 V HN 0.560 nan 8.190 nan 0.000 0.443 352 F N 2.749 122.652 119.950 -0.079 0.000 2.613 352 F HA 0.730 5.257 4.527 0.000 0.000 0.342 352 F C 0.227 175.905 175.800 -0.202 0.000 1.066 352 F CA -0.661 57.287 58.000 -0.087 0.000 1.002 352 F CB 1.675 40.553 39.000 -0.203 0.000 1.319 352 F HN 0.536 nan 8.300 nan 0.000 0.495 353 C N 2.051 121.285 119.300 -0.111 0.000 2.481 353 C HA 0.708 5.168 4.460 0.000 0.000 0.324 353 C C -0.951 173.972 174.990 -0.111 0.000 1.170 353 C CA -0.604 58.126 59.018 -0.481 0.000 1.361 353 C CB 0.911 27.687 27.740 -1.606 0.000 1.977 353 C HN 0.926 nan 8.230 nan 0.000 0.459 354 R N 5.615 126.075 120.500 -0.067 0.000 2.476 354 R HA 0.712 5.052 4.340 0.000 0.000 0.305 354 R C -1.455 174.773 176.300 -0.120 0.000 0.965 354 R CA -0.533 55.538 56.100 -0.047 0.000 0.867 354 R CB 1.076 31.360 30.300 -0.028 0.000 1.176 354 R HN 0.857 nan 8.270 nan 0.000 0.447 355 I N 4.764 125.225 120.570 -0.182 0.000 2.392 355 I HA 0.388 4.558 4.170 0.000 0.000 0.295 355 I C -0.008 176.017 176.117 -0.154 0.000 0.985 355 I CA -0.945 60.205 61.300 -0.251 0.000 1.221 355 I CB 1.580 39.293 38.000 -0.480 0.000 1.366 355 I HN 0.578 nan 8.210 nan 0.000 0.467 356 R N 7.036 127.456 120.500 -0.133 0.000 2.460 356 R HA 0.585 4.925 4.340 0.000 0.000 0.303 356 R C -2.783 173.454 176.300 -0.105 0.000 0.968 356 R CA -1.891 54.147 56.100 -0.104 0.000 0.889 356 R CB 0.585 30.833 30.300 -0.086 0.000 1.123 356 R HN 0.218 nan 8.270 nan 0.000 0.455 357 P HA 0.164 nan 4.420 nan 0.000 0.271 357 P C -2.455 174.843 177.300 -0.004 0.000 1.218 357 P CA -1.375 61.712 63.100 -0.021 0.000 0.780 357 P CB 0.333 32.030 31.700 -0.005 0.000 0.901 358 P HA 0.250 nan 4.420 nan 0.000 0.274 358 P C -0.182 177.236 177.300 0.197 0.000 1.246 358 P CA -0.071 63.217 63.100 0.313 0.000 0.795 358 P CB 0.464 32.487 31.700 0.539 0.000 1.006 359 L N 1.100 122.445 121.223 0.202 0.000 2.387 359 L HA 0.242 4.582 4.340 0.000 0.000 0.266 359 L C 1.707 178.615 176.870 0.064 0.000 1.059 359 L CA -0.528 54.367 54.840 0.092 0.000 0.801 359 L CB 0.512 42.611 42.059 0.068 0.000 1.223 359 L HN 0.316 nan 8.230 nan 0.000 0.456 360 E N 0.347 120.569 120.200 0.036 0.000 2.147 360 E HA -0.189 4.161 4.350 0.000 0.000 0.199 360 E C 1.622 178.232 176.600 0.016 0.000 1.005 360 E CA 1.853 58.268 56.400 0.025 0.000 0.810 360 E CB -0.076 29.633 29.700 0.015 0.000 0.736 360 E HN 0.640 nan 8.360 nan 0.000 0.460 361 S N -0.211 115.496 115.700 0.012 0.000 2.754 361 S HA 0.095 4.565 4.470 0.000 0.000 0.223 361 S C 0.458 175.041 174.600 -0.028 0.000 0.951 361 S CA 0.130 58.327 58.200 -0.005 0.000 0.954 361 S CB -0.036 63.162 63.200 -0.003 0.000 0.780 361 S HN 0.222 nan 8.310 nan 0.000 0.509 362 E N 0.225 120.410 120.200 -0.025 0.000 2.945 362 E HA 0.119 4.469 4.350 0.000 0.000 0.196 362 E C 0.526 177.087 176.600 -0.065 0.000 0.965 362 E CA -0.134 56.199 56.400 -0.112 0.000 1.270 362 E CB 0.324 29.928 29.700 -0.160 0.000 1.045 362 E HN 0.404 nan 8.360 nan 0.000 0.474 363 E N 0.863 121.058 120.200 -0.007 0.000 2.268 363 E HA -0.091 4.259 4.350 0.000 0.000 0.195 363 E C 0.570 177.169 176.600 -0.001 0.000 0.995 363 E CA 0.778 57.191 56.400 0.022 0.000 0.836 363 E CB -0.084 29.630 29.700 0.024 0.000 0.763 363 E HN 0.322 nan 8.360 nan 0.000 0.491 364 N N 0.899 119.575 118.700 -0.039 0.000 2.320 364 N HA 0.078 4.818 4.740 0.000 0.000 0.237 364 N C 0.133 175.594 175.510 -0.083 0.000 1.129 364 N CA -0.277 52.747 53.050 -0.043 0.000 0.854 364 N CB 0.543 39.007 38.487 -0.038 0.000 1.083 364 N HN -0.108 nan 8.380 nan 0.000 0.504 365 R N 0.736 121.152 120.500 -0.140 0.000 2.596 365 R HA 0.378 4.718 4.340 0.000 0.000 0.267 365 R C -0.473 175.763 176.300 -0.105 0.000 1.026 365 R CA -0.275 55.674 56.100 -0.252 0.000 1.087 365 R CB 0.624 30.512 30.300 -0.686 0.000 1.132 365 R HN -0.083 nan 8.270 nan 0.000 0.531 366 M N 2.463 122.027 119.600 -0.060 0.000 2.061 366 M HA 0.261 4.741 4.480 0.000 0.000 0.346 366 M C -0.448 175.980 176.300 0.213 0.000 1.112 366 M CA -0.501 54.835 55.300 0.060 0.000 1.021 366 M CB 0.730 33.342 32.600 0.020 0.000 1.530 366 M HN 0.661 nan 8.290 nan 0.000 0.437 367 C N 1.585 121.031 119.300 0.243 0.000 2.757 367 C HA 0.532 4.992 4.460 0.000 0.000 0.303 367 C C 1.141 176.128 174.990 -0.005 0.000 1.745 367 C CA -0.519 58.633 59.018 0.223 0.000 2.052 367 C CB 0.942 28.776 27.740 0.157 0.000 1.970 367 C HN 0.905 nan 8.230 nan 0.000 0.586 368 C N -0.309 118.835 119.300 -0.260 0.000 2.967 368 C HA 0.643 5.103 4.460 0.000 0.000 0.372 368 C C 0.043 174.720 174.990 -0.523 0.000 1.455 368 C CA -0.296 58.481 59.018 -0.402 0.000 1.638 368 C CB 1.514 28.884 27.740 -0.617 0.000 2.096 368 C HN 0.847 nan 8.230 nan 0.000 0.466 369 T N 1.213 115.522 114.554 -0.409 0.000 2.738 369 T HA 0.246 4.596 4.350 0.000 0.000 0.298 369 T C -0.906 173.645 174.700 -0.248 0.000 0.962 369 T CA 0.251 62.196 62.100 -0.259 0.000 0.972 369 T CB -0.022 68.773 68.868 -0.120 0.000 0.928 369 T HN 0.599 nan 8.240 nan 0.000 0.474 370 W N 3.053 124.323 121.300 -0.050 0.000 2.295 370 W HA 0.314 4.974 4.660 0.000 0.000 0.333 370 W C 0.081 176.390 176.519 -0.349 0.000 0.990 370 W CA -1.042 56.239 57.345 -0.106 0.000 1.453 370 W CB 0.611 30.021 29.460 -0.084 0.000 1.263 370 W HN 0.457 nan 8.180 nan 0.000 0.380 371 T N 2.456 117.018 114.554 0.013 0.000 2.743 371 T HA 0.203 4.553 4.350 0.000 0.000 0.293 371 T C -0.491 174.115 174.700 -0.156 0.000 0.945 371 T CA -0.283 61.692 62.100 -0.209 0.000 1.030 371 T CB 0.497 69.190 68.868 -0.293 0.000 0.912 371 T HN 0.239 nan 8.240 nan 0.000 0.483 372 Y N 2.970 123.188 120.300 -0.136 0.000 2.888 372 Y HA 0.128 4.678 4.550 0.000 0.000 0.341 372 Y C 0.836 176.708 175.900 -0.045 0.000 1.241 372 Y CA -1.246 56.806 58.100 -0.079 0.000 1.440 372 Y CB -0.061 38.389 38.460 -0.018 0.000 1.517 372 Y HN 0.644 nan 8.280 nan 0.000 0.518 373 H N 2.639 121.851 119.070 0.236 0.000 3.432 373 H HA 0.010 4.566 4.556 0.000 0.000 0.252 373 H C 0.290 175.693 175.328 0.124 0.000 1.397 373 H CA 0.379 56.512 56.048 0.142 0.000 1.549 373 H CB -0.894 28.933 29.762 0.109 0.000 1.699 373 H HN 0.796 nan 8.280 nan 0.000 0.523 374 D N 0.860 121.382 120.400 0.204 0.000 10.806 374 D HA -0.188 4.452 4.640 0.000 0.000 0.351 374 D C 0.820 177.176 176.300 0.093 0.000 3.130 374 D CA 0.718 54.794 54.000 0.128 0.000 2.646 374 D CB -0.009 40.856 40.800 0.109 0.000 1.204 374 D HN 0.646 nan 8.370 nan 0.000 0.941 375 E N 0.650 120.875 120.200 0.043 0.000 2.495 375 E HA -0.085 4.265 4.350 0.000 0.000 0.204 375 E C 0.739 177.327 176.600 -0.019 0.000 1.163 375 E CA 0.923 57.316 56.400 -0.012 0.000 0.922 375 E CB -0.336 29.345 29.700 -0.032 0.000 0.918 375 E HN 0.607 nan 8.360 nan 0.000 0.537 376 S N -1.384 114.346 115.700 0.050 0.000 2.800 376 S HA 0.104 4.574 4.470 0.000 0.000 0.266 376 S C 0.070 174.788 174.600 0.195 0.000 1.029 376 S CA -0.465 57.795 58.200 0.101 0.000 1.302 376 S CB 0.756 64.004 63.200 0.080 0.000 1.212 376 S HN 0.089 nan 8.310 nan 0.000 0.683 377 T N 1.628 116.294 114.554 0.186 0.000 2.907 377 T HA 0.810 5.160 4.350 0.000 0.000 0.292 377 T C -1.423 173.446 174.700 0.282 0.000 1.043 377 T CA -0.577 61.675 62.100 0.254 0.000 1.003 377 T CB 1.932 70.932 68.868 0.220 0.000 1.084 377 T HN 0.503 nan 8.240 nan 0.000 0.483 378 V N 1.178 121.304 119.914 0.355 0.000 3.077 378 V HA 0.686 4.806 4.120 0.000 0.000 0.299 378 V C -1.809 174.508 176.094 0.372 0.000 1.276 378 V CA -0.625 61.885 62.300 0.350 0.000 0.993 378 V CB 2.232 34.280 31.823 0.376 0.000 1.076 378 V HN 0.982 nan 8.190 nan 0.000 0.434 379 E N 4.162 124.529 120.200 0.278 0.000 2.288 379 E HA 0.741 5.091 4.350 0.000 0.000 0.268 379 E C -1.686 175.140 176.600 0.375 0.000 0.885 379 E CA -0.868 55.688 56.400 0.261 0.000 0.767 379 E CB 2.191 32.014 29.700 0.205 0.000 1.220 379 E HN 0.827 nan 8.360 nan 0.000 0.427 380 L N 0.747 122.179 121.223 0.349 0.000 2.408 380 L HA 0.647 4.987 4.340 0.000 0.000 0.268 380 L C -1.417 175.554 176.870 0.168 0.000 0.986 380 L CA -0.641 54.331 54.840 0.219 0.000 0.820 380 L CB 1.974 44.185 42.059 0.254 0.000 1.303 380 L HN 0.517 nan 8.230 nan 0.000 0.411 381 Q N 1.767 121.603 119.800 0.061 0.000 2.397 381 Q HA 0.461 4.801 4.340 0.000 0.000 0.275 381 Q C -0.785 175.209 176.000 -0.010 0.000 1.090 381 Q CA -0.825 55.046 55.803 0.113 0.000 0.809 381 Q CB 2.527 31.282 28.738 0.027 0.000 1.362 381 Q HN 0.842 nan 8.270 nan 0.000 0.431 382 S N 1.259 116.820 115.700 -0.231 0.000 2.481 382 S HA 0.230 4.700 4.470 0.000 0.000 0.276 382 S C 0.739 175.172 174.600 -0.278 0.000 1.247 382 S CA -0.495 57.387 58.200 -0.529 0.000 1.053 382 S CB 0.134 62.622 63.200 -1.186 0.000 0.925 382 S HN 0.722 nan 8.310 nan 0.000 0.491 383 I N 1.556 122.009 120.570 -0.195 0.000 3.330 383 I HA -0.106 4.064 4.170 0.000 0.000 0.298 383 I C 0.802 176.845 176.117 -0.122 0.000 1.317 383 I CA 0.737 61.960 61.300 -0.129 0.000 1.334 383 I CB -0.543 37.403 38.000 -0.090 0.000 1.031 383 I HN 0.678 nan 8.210 nan 0.000 0.547 384 D N 1.018 121.318 120.400 -0.167 0.000 2.524 384 D HA 0.248 4.888 4.640 0.000 0.000 0.222 384 D C 1.257 177.486 176.300 -0.118 0.000 1.142 384 D CA -0.076 53.840 54.000 -0.139 0.000 0.973 384 D CB 1.056 41.752 40.800 -0.173 0.000 1.025 384 D HN 0.178 nan 8.370 nan 0.000 0.519 385 A N 3.467 126.237 122.820 -0.084 0.000 2.042 385 A HA -0.285 4.035 4.320 0.000 0.000 0.222 385 A C 1.947 179.496 177.584 -0.058 0.000 1.167 385 A CA 1.779 53.778 52.037 -0.064 0.000 0.649 385 A CB -0.547 18.426 19.000 -0.046 0.000 0.809 385 A HN 0.654 nan 8.150 nan 0.000 0.457 386 Q N -1.148 118.616 119.800 -0.060 0.000 2.167 386 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 386 Q C 1.918 177.887 176.000 -0.051 0.000 0.970 386 Q CA 1.369 57.143 55.803 -0.048 0.000 0.855 386 Q CB -0.234 28.478 28.738 -0.044 0.000 0.911 386 Q HN 0.665 nan 8.270 nan 0.000 0.438 387 A N -0.663 122.110 122.820 -0.079 0.000 2.220 387 A HA 0.058 4.378 4.320 0.000 0.000 0.211 387 A C 1.701 179.241 177.584 -0.074 0.000 1.176 387 A CA 0.231 52.218 52.037 -0.082 0.000 0.834 387 A CB 0.070 18.988 19.000 -0.137 0.000 0.868 387 A HN 0.152 nan 8.150 nan 0.000 0.488 388 K N 0.810 121.164 120.400 -0.078 0.000 2.097 388 K HA -0.106 4.214 4.320 0.000 0.000 0.205 388 K C 2.194 178.783 176.600 -0.019 0.000 1.050 388 K CA 1.672 57.929 56.287 -0.051 0.000 0.938 388 K CB -0.070 32.397 32.500 -0.055 0.000 0.718 388 K HN 0.589 nan 8.250 nan 0.000 0.442 389 S N 0.079 115.767 115.700 -0.021 0.000 2.414 389 S HA -0.004 4.466 4.470 0.000 0.000 0.227 389 S C 1.194 175.793 174.600 -0.002 0.000 1.022 389 S CA 0.566 58.760 58.200 -0.010 0.000 0.958 389 S CB 0.007 63.200 63.200 -0.012 0.000 0.797 389 S HN 0.088 nan 8.310 nan 0.000 0.493 390 K N 1.415 121.813 120.400 -0.004 0.000 2.469 390 K HA 0.300 4.620 4.320 0.000 0.000 0.201 390 K C 1.349 177.964 176.600 0.025 0.000 1.028 390 K CA 0.194 56.486 56.287 0.008 0.000 1.170 390 K CB -0.100 32.402 32.500 0.003 0.000 0.874 390 K HN 0.771 nan 8.250 nan 0.000 0.507 391 M N -2.932 116.686 119.600 0.029 0.000 2.421 391 M HA 0.200 4.680 4.480 0.000 0.000 0.258 391 M C 1.241 177.576 176.300 0.057 0.000 1.122 391 M CA 0.916 56.255 55.300 0.066 0.000 1.078 391 M CB 0.271 32.919 32.600 0.080 0.000 1.380 391 M HN 0.087 nan 8.290 nan 0.000 0.499 392 G N 1.715 110.534 108.800 0.031 0.000 3.434 392 G HA2 -0.273 3.687 3.960 0.000 0.000 0.343 392 G HA3 -0.273 3.687 3.960 0.000 0.000 0.343 392 G C -0.156 174.751 174.900 0.010 0.000 1.240 392 G CA 0.911 46.021 45.100 0.017 0.000 0.996 392 G HN 0.605 nan 8.290 nan 0.000 0.650 393 Q N 0.887 120.686 119.800 -0.002 0.000 2.337 393 Q HA 0.447 4.787 4.340 0.000 0.000 0.260 393 Q C -0.791 175.145 176.000 -0.106 0.000 0.982 393 Q CA -0.365 55.413 55.803 -0.042 0.000 0.734 393 Q CB 1.816 30.514 28.738 -0.067 0.000 1.272 393 Q HN 0.647 nan 8.270 nan 0.000 0.461 394 Q N 2.396 122.138 119.800 -0.096 0.000 2.819 394 Q HA 0.428 4.768 4.340 0.000 0.000 0.392 394 Q C -0.307 175.440 176.000 -0.421 0.000 1.088 394 Q CA -0.116 55.561 55.803 -0.210 0.000 1.062 394 Q CB 0.858 29.650 28.738 0.090 0.000 1.369 394 Q HN 0.594 nan 8.270 nan 0.000 0.434 395 I N 0.780 120.986 120.570 -0.606 0.000 2.406 395 I HA 0.487 4.657 4.170 0.000 0.000 0.290 395 I C -1.521 174.238 176.117 -0.597 0.000 0.999 395 I CA -0.961 60.106 61.300 -0.388 0.000 1.124 395 I CB 0.816 38.776 38.000 -0.067 0.000 1.289 395 I HN 0.045 nan 8.210 nan 0.000 0.441 396 F N 5.059 125.083 119.950 0.122 0.000 2.561 396 F HA 0.473 5.000 4.527 0.000 0.000 0.313 396 F C -0.036 175.728 175.800 -0.061 0.000 1.126 396 F CA -0.752 57.225 58.000 -0.037 0.000 0.918 396 F CB 2.102 41.055 39.000 -0.079 0.000 1.199 396 F HN 0.340 nan 8.300 nan 0.000 0.444 397 S N 1.521 117.165 115.700 -0.092 0.000 2.537 397 S HA 0.890 5.360 4.470 0.000 0.000 0.301 397 S C -1.183 173.158 174.600 -0.432 0.000 1.092 397 S CA -0.568 57.589 58.200 -0.072 0.000 1.048 397 S CB 1.682 64.873 63.200 -0.017 0.000 1.053 397 S HN 0.407 nan 8.310 nan 0.000 0.501 398 F N -0.150 119.807 119.950 0.012 0.000 2.706 398 F HA 0.432 4.959 4.527 0.000 0.000 0.328 398 F C 0.576 176.339 175.800 -0.061 0.000 1.123 398 F CA -1.414 56.557 58.000 -0.049 0.000 0.978 398 F CB 0.686 39.681 39.000 -0.008 0.000 1.404 398 F HN 0.479 nan 8.300 nan 0.000 0.497 399 D N -0.409 120.023 120.400 0.053 0.000 2.378 399 D HA 0.097 4.737 4.640 0.000 0.000 0.227 399 D C -0.237 176.194 176.300 0.218 0.000 1.012 399 D CA 0.932 54.931 54.000 -0.002 0.000 0.905 399 D CB 0.229 40.862 40.800 -0.279 0.000 0.895 399 D HN 0.394 nan 8.370 nan 0.000 0.532 400 Q N -1.167 118.822 119.800 0.315 0.000 2.920 400 Q HA 0.211 4.551 4.340 0.000 0.000 0.255 400 Q C -2.445 173.610 176.000 0.091 0.000 0.976 400 Q CA -0.524 55.395 55.803 0.194 0.000 0.862 400 Q CB 0.618 29.477 28.738 0.201 0.000 1.952 400 Q HN -0.099 nan 8.270 nan 0.000 0.489 401 V N 2.690 122.459 119.914 -0.242 0.000 2.709 401 V HA 0.728 4.848 4.120 0.000 0.000 0.308 401 V C -1.092 174.639 176.094 -0.606 0.000 1.062 401 V CA -0.555 61.565 62.300 -0.300 0.000 0.901 401 V CB 1.560 33.244 31.823 -0.232 0.000 1.003 401 V HN 0.661 nan 8.190 nan 0.000 0.425 402 F N 3.079 122.793 119.950 -0.394 0.000 2.469 402 F HA 0.749 5.276 4.527 0.000 0.000 0.332 402 F C 0.317 175.783 175.800 -0.557 0.000 1.103 402 F CA -0.565 57.111 58.000 -0.540 0.000 0.979 402 F CB 1.477 40.286 39.000 -0.318 0.000 1.137 402 F HN 0.727 nan 8.300 nan 0.000 0.463 403 H N -0.082 118.933 119.070 -0.092 0.000 2.710 403 H HA 0.475 5.031 4.556 0.000 0.000 0.361 403 H C -2.471 172.830 175.328 -0.045 0.000 1.175 403 H CA -3.008 52.952 56.048 -0.147 0.000 1.206 403 H CB 0.080 29.709 29.762 -0.222 0.000 1.750 403 H HN 0.197 nan 8.280 nan 0.000 0.553 404 P HA -0.223 nan 4.420 nan 0.000 0.221 404 P C 0.296 177.656 177.300 0.100 0.000 1.145 404 P CA 1.354 64.498 63.100 0.074 0.000 0.812 404 P CB 0.135 31.880 31.700 0.076 0.000 0.755 405 L N -3.038 118.298 121.223 0.188 0.000 2.766 405 L HA 0.160 4.500 4.340 0.000 0.000 0.242 405 L C 0.499 177.445 176.870 0.126 0.000 1.136 405 L CA 0.408 55.339 54.840 0.153 0.000 0.933 405 L CB -0.949 41.215 42.059 0.175 0.000 1.241 405 L HN -0.243 nan 8.230 nan 0.000 0.522 406 S N 0.851 116.603 115.700 0.086 0.000 2.455 406 S HA 0.290 4.760 4.470 0.000 0.000 0.278 406 S C 0.910 175.547 174.600 0.062 0.000 1.216 406 S CA -0.356 57.880 58.200 0.060 0.000 1.055 406 S CB 0.805 64.042 63.200 0.062 0.000 0.939 406 S HN 0.422 nan 8.310 nan 0.000 0.494 407 S N 3.581 119.319 115.700 0.064 0.000 2.617 407 S HA 0.165 4.635 4.470 0.000 0.000 0.259 407 S C 1.118 175.719 174.600 0.002 0.000 1.301 407 S CA -0.471 57.755 58.200 0.045 0.000 0.984 407 S CB 0.397 63.622 63.200 0.043 0.000 0.954 407 S HN 0.575 nan 8.310 nan 0.000 0.572 408 Q N 0.774 120.561 119.800 -0.021 0.000 2.046 408 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 408 Q C 2.494 178.460 176.000 -0.057 0.000 0.975 408 Q CA 1.786 57.528 55.803 -0.102 0.000 0.836 408 Q CB -1.301 27.344 28.738 -0.155 0.000 0.896 408 Q HN 0.811 nan 8.270 nan 0.000 0.428 409 S N 0.769 116.462 115.700 -0.011 0.000 2.420 409 S HA -0.168 4.302 4.470 0.000 0.000 0.237 409 S C 1.263 175.917 174.600 0.090 0.000 1.023 409 S CA 1.286 59.517 58.200 0.053 0.000 0.991 409 S CB -0.065 63.161 63.200 0.044 0.000 0.792 409 S HN 0.275 nan 8.310 nan 0.000 0.488 410 D N 0.946 121.387 120.400 0.068 0.000 2.081 410 D HA -0.065 4.575 4.640 0.000 0.000 0.194 410 D C 1.929 178.299 176.300 0.116 0.000 0.986 410 D CA 1.241 55.316 54.000 0.125 0.000 0.837 410 D CB -0.588 40.328 40.800 0.194 0.000 0.985 410 D HN 0.342 nan 8.370 nan 0.000 0.448 411 I N 0.856 121.376 120.570 -0.084 0.000 2.181 411 I HA -0.298 3.872 4.170 0.000 0.000 0.247 411 I C 2.242 178.357 176.117 -0.002 0.000 1.081 411 I CA 0.864 61.986 61.300 -0.296 0.000 1.340 411 I CB -0.423 37.277 38.000 -0.500 0.000 1.036 411 I HN -0.042 nan 8.210 nan 0.000 0.417 412 F N 1.541 121.415 119.950 -0.126 0.000 2.236 412 F HA -0.225 4.302 4.527 0.000 0.000 0.302 412 F C 2.392 178.173 175.800 -0.031 0.000 1.073 412 F CA 1.556 59.512 58.000 -0.072 0.000 1.336 412 F CB -0.558 38.401 39.000 -0.068 0.000 1.040 412 F HN 0.243 nan 8.300 nan 0.000 0.507 413 E N -0.966 119.224 120.200 -0.016 0.000 2.085 413 E HA -0.287 4.063 4.350 0.000 0.000 0.194 413 E C 2.097 178.617 176.600 -0.133 0.000 0.994 413 E CA 1.523 57.865 56.400 -0.096 0.000 0.801 413 E CB -0.336 29.355 29.700 -0.014 0.000 0.743 413 E HN 0.295 nan 8.360 nan 0.000 0.453 414 M N 0.055 119.599 119.600 -0.093 0.000 2.446 414 M HA -0.105 4.375 4.480 0.000 0.000 0.263 414 M C 1.799 178.060 176.300 -0.066 0.000 1.066 414 M CA 0.960 56.195 55.300 -0.108 0.000 1.087 414 M CB 0.280 32.662 32.600 -0.363 0.000 1.406 414 M HN -0.050 nan 8.290 nan 0.000 0.459 415 V N -1.794 118.033 119.914 -0.145 0.000 2.690 415 V HA -0.073 4.047 4.120 0.000 0.000 0.240 415 V C 2.157 178.045 176.094 -0.343 0.000 1.078 415 V CA 1.125 63.328 62.300 -0.162 0.000 1.102 415 V CB -0.646 31.158 31.823 -0.031 0.000 0.800 415 V HN 0.568 nan 8.190 nan 0.000 0.479 416 S N 1.611 116.880 115.700 -0.718 0.000 2.409 416 S HA -0.238 4.232 4.470 0.000 0.000 0.237 416 S C -0.120 174.340 174.600 -0.234 0.000 1.060 416 S CA 2.224 60.070 58.200 -0.589 0.000 1.052 416 S CB -2.043 60.798 63.200 -0.598 0.000 0.871 416 S HN 0.481 nan 8.310 nan 0.000 0.465 417 P HA -0.011 nan 4.420 nan 0.000 0.214 417 P C 1.713 179.030 177.300 0.028 0.000 1.163 417 P CA 0.977 64.057 63.100 -0.033 0.000 0.883 417 P CB -0.230 31.422 31.700 -0.080 0.000 0.788 418 L N -1.239 119.972 121.223 -0.020 0.000 2.129 418 L HA -0.183 4.157 4.340 0.000 0.000 0.212 418 L C 2.203 179.049 176.870 -0.040 0.000 1.087 418 L CA 1.178 56.009 54.840 -0.014 0.000 0.757 418 L CB -0.958 41.091 42.059 -0.016 0.000 0.896 418 L HN -0.006 nan 8.230 nan 0.000 0.434 419 I N -0.041 120.491 120.570 -0.064 0.000 2.226 419 I HA -0.297 3.873 4.170 0.000 0.000 0.245 419 I C 2.624 178.680 176.117 -0.101 0.000 1.100 419 I CA 1.495 62.750 61.300 -0.074 0.000 1.374 419 I CB -1.180 36.781 38.000 -0.065 0.000 1.057 419 I HN 0.346 nan 8.210 nan 0.000 0.413 420 Q N 1.286 121.037 119.800 -0.083 0.000 2.124 420 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 420 Q C 2.285 178.159 176.000 -0.211 0.000 0.977 420 Q CA 2.234 57.960 55.803 -0.128 0.000 0.850 420 Q CB -0.301 28.404 28.738 -0.056 0.000 0.901 420 Q HN 0.391 nan 8.270 nan 0.000 0.429 421 S N 0.233 115.822 115.700 -0.186 0.000 2.383 421 S HA -0.174 4.296 4.470 0.000 0.000 0.229 421 S C 1.847 176.438 174.600 -0.016 0.000 1.030 421 S CA 0.941 59.044 58.200 -0.162 0.000 1.002 421 S CB -0.640 62.480 63.200 -0.133 0.000 0.829 421 S HN 0.617 nan 8.310 nan 0.000 0.467 422 A N 1.780 124.563 122.820 -0.062 0.000 1.835 422 A HA -0.035 4.285 4.320 0.000 0.000 0.215 422 A C 2.076 179.576 177.584 -0.140 0.000 1.199 422 A CA 1.361 53.355 52.037 -0.071 0.000 0.615 422 A CB -0.995 17.946 19.000 -0.099 0.000 0.838 422 A HN 0.429 nan 8.150 nan 0.000 0.444 423 L N -0.118 120.952 121.223 -0.255 0.000 2.197 423 L HA -0.232 4.108 4.340 0.000 0.000 0.215 423 L C 1.199 177.869 176.870 -0.334 0.000 1.095 423 L CA 1.440 56.010 54.840 -0.450 0.000 0.764 423 L CB -0.491 41.188 42.059 -0.633 0.000 0.897 423 L HN 0.349 nan 8.230 nan 0.000 0.436 424 D N -0.258 120.022 120.400 -0.200 0.000 2.340 424 D HA 0.100 4.740 4.640 0.000 0.000 0.220 424 D C 1.406 177.640 176.300 -0.111 0.000 1.039 424 D CA 0.966 54.881 54.000 -0.142 0.000 0.866 424 D CB 0.443 41.207 40.800 -0.059 0.000 0.913 424 D HN 0.354 nan 8.370 nan 0.000 0.523 425 G N 0.718 109.451 108.800 -0.112 0.000 2.203 425 G HA2 -0.261 3.699 3.960 0.000 0.000 0.231 425 G HA3 -0.261 3.699 3.960 0.000 0.000 0.231 425 G C -0.437 174.278 174.900 -0.309 0.000 1.058 425 G CA -0.370 44.620 45.100 -0.184 0.000 0.781 425 G HN 0.253 nan 8.290 nan 0.000 0.496 426 Y N -0.307 119.939 120.300 -0.090 0.000 2.562 426 Y HA 0.606 5.156 4.550 0.000 0.000 0.343 426 Y C 0.454 176.314 175.900 -0.066 0.000 1.025 426 Y CA -1.290 56.770 58.100 -0.066 0.000 1.082 426 Y CB 1.385 39.807 38.460 -0.063 0.000 1.264 426 Y HN 0.093 nan 8.280 nan 0.000 0.478 427 N N 2.151 120.917 118.700 0.109 0.000 2.426 427 N HA 0.317 5.057 4.740 0.000 0.000 0.275 427 N C -0.968 174.557 175.510 0.025 0.000 1.019 427 N CA -0.179 52.891 53.050 0.033 0.000 0.941 427 N CB 1.142 39.630 38.487 0.002 0.000 1.123 427 N HN 0.371 nan 8.380 nan 0.000 0.486 428 I N 0.951 121.511 120.570 -0.016 0.000 2.793 428 I HA 0.384 4.554 4.170 0.000 0.000 0.313 428 I C 0.338 176.394 176.117 -0.101 0.000 0.998 428 I CA -0.972 60.303 61.300 -0.042 0.000 1.140 428 I CB 1.197 39.170 38.000 -0.044 0.000 1.327 428 I HN 0.365 nan 8.210 nan 0.000 0.491 429 C N 5.188 124.398 119.300 -0.149 0.000 2.620 429 C HA 0.463 4.923 4.460 0.000 0.000 0.356 429 C C -0.618 174.150 174.990 -0.370 0.000 1.082 429 C CA -0.553 58.255 59.018 -0.349 0.000 1.293 429 C CB 0.536 28.007 27.740 -0.449 0.000 1.836 429 C HN 0.357 nan 8.230 nan 0.000 0.453 430 I N 4.448 124.828 120.570 -0.317 0.000 2.328 430 I HA 0.459 4.630 4.170 0.000 0.000 0.287 430 I C -0.223 175.820 176.117 -0.123 0.000 1.012 430 I CA -0.728 60.515 61.300 -0.095 0.000 1.195 430 I CB 0.040 38.068 38.000 0.046 0.000 1.350 430 I HN 0.429 nan 8.210 nan 0.000 0.464 431 F N 4.152 124.225 119.950 0.205 0.000 2.469 431 F HA 0.726 5.253 4.527 0.000 0.000 0.332 431 F C 0.559 176.537 175.800 0.298 0.000 1.103 431 F CA -0.863 57.255 58.000 0.197 0.000 0.979 431 F CB 1.892 40.993 39.000 0.168 0.000 1.137 431 F HN 0.498 nan 8.300 nan 0.000 0.463 432 A N 3.906 126.981 122.820 0.426 0.000 2.304 432 A HA 0.658 4.978 4.320 0.000 0.000 0.323 432 A C -1.844 175.946 177.584 0.343 0.000 1.195 432 A CA -0.567 51.665 52.037 0.325 0.000 0.826 432 A CB 0.611 19.699 19.000 0.147 0.000 1.184 432 A HN 0.858 nan 8.150 nan 0.000 0.496 433 Y N 1.450 121.848 120.300 0.163 0.000 2.479 433 Y HA 0.614 5.164 4.550 0.000 0.000 0.338 433 Y C 0.036 175.977 175.900 0.067 0.000 1.055 433 Y CA 0.190 58.341 58.100 0.085 0.000 1.023 433 Y CB 1.779 40.264 38.460 0.040 0.000 1.287 433 Y HN 1.329 nan 8.280 nan 0.000 0.447 434 G N 3.864 112.600 108.800 -0.108 0.000 2.313 434 G HA2 0.254 4.214 3.960 0.000 0.000 0.296 434 G HA3 0.254 4.214 3.960 0.000 0.000 0.296 434 G C -2.073 172.750 174.900 -0.129 0.000 1.356 434 G CA -0.908 44.207 45.100 0.025 0.000 0.833 434 G HN 0.885 nan 8.290 nan 0.000 0.552 435 Q N -0.423 119.364 119.800 -0.021 0.000 2.382 435 Q HA 0.621 4.961 4.340 0.000 0.000 0.229 435 Q C 0.263 176.258 176.000 -0.009 0.000 1.006 435 Q CA -0.160 55.626 55.803 -0.029 0.000 0.916 435 Q CB 0.411 29.164 28.738 0.025 0.000 1.235 435 Q HN 0.426 nan 8.270 nan 0.000 0.512 436 T N 0.507 115.054 114.554 -0.012 0.000 2.791 436 T HA 0.254 4.604 4.350 0.000 0.000 0.323 436 T C 1.256 175.978 174.700 0.037 0.000 1.082 436 T CA 0.751 62.853 62.100 0.003 0.000 1.084 436 T CB -0.001 68.866 68.868 -0.002 0.000 0.992 436 T HN 1.025 nan 8.240 nan 0.000 0.547 437 G N 0.795 109.621 108.800 0.043 0.000 2.377 437 G HA2 -0.375 3.585 3.960 0.000 0.000 0.250 437 G HA3 -0.375 3.585 3.960 0.000 0.000 0.250 437 G C 1.421 176.364 174.900 0.072 0.000 1.039 437 G CA 1.215 46.356 45.100 0.068 0.000 0.625 437 G HN 0.953 nan 8.290 nan 0.000 0.526 438 S N -0.256 115.482 115.700 0.064 0.000 2.378 438 S HA 0.236 4.706 4.470 0.000 0.000 0.221 438 S C 2.212 176.839 174.600 0.045 0.000 1.037 438 S CA 2.313 60.547 58.200 0.058 0.000 1.069 438 S CB -0.533 62.707 63.200 0.066 0.000 1.006 438 S HN 2.293 nan 8.310 nan 0.000 0.423 439 G N -0.123 108.710 108.800 0.056 0.000 4.362 439 G HA2 0.042 4.003 3.960 0.000 0.000 0.220 439 G HA3 0.042 4.003 3.960 0.000 0.000 0.220 439 G C 0.656 175.602 174.900 0.076 0.000 0.795 439 G CA 0.173 45.318 45.100 0.075 0.000 0.920 439 G HN 0.355 nan 8.290 nan 0.000 0.715 440 K N 0.552 120.985 120.400 0.055 0.000 2.030 440 K HA -0.191 4.129 4.320 0.000 0.000 0.222 440 K C 2.509 179.114 176.600 0.009 0.000 1.056 440 K CA 2.470 58.780 56.287 0.039 0.000 0.957 440 K CB -0.514 32.018 32.500 0.054 0.000 0.727 440 K HN 0.260 nan 8.250 nan 0.000 0.452 441 T N 0.254 114.825 114.554 0.029 0.000 2.720 441 T HA -0.211 4.139 4.350 0.000 0.000 0.268 441 T C 1.636 176.326 174.700 -0.016 0.000 1.037 441 T CA 1.553 63.660 62.100 0.012 0.000 1.144 441 T CB -0.488 68.398 68.868 0.031 0.000 0.864 441 T HN 0.256 nan 8.240 nan 0.000 0.444 442 Y N 2.285 122.550 120.300 -0.058 0.000 2.165 442 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 442 Y C 2.594 178.421 175.900 -0.121 0.000 1.155 442 Y CA 1.518 59.573 58.100 -0.075 0.000 1.164 442 Y CB -0.905 37.514 38.460 -0.067 0.000 0.978 442 Y HN 0.182 nan 8.280 nan 0.000 0.513 443 T N 0.427 114.856 114.554 -0.209 0.000 2.701 443 T HA -0.178 4.172 4.350 0.000 0.000 0.263 443 T C 1.956 176.438 174.700 -0.364 0.000 1.040 443 T CA 1.756 63.646 62.100 -0.350 0.000 1.147 443 T CB -0.234 68.408 68.868 -0.377 0.000 0.865 443 T HN 0.217 nan 8.240 nan 0.000 0.426 444 M N 1.329 120.784 119.600 -0.241 0.000 2.156 444 M HA 0.005 4.485 4.480 0.000 0.000 0.264 444 M C 1.579 177.775 176.300 -0.174 0.000 1.067 444 M CA 1.442 56.635 55.300 -0.178 0.000 1.131 444 M CB -0.856 31.693 32.600 -0.084 0.000 1.368 444 M HN 0.199 nan 8.290 nan 0.000 0.416 445 D N -0.974 119.325 120.400 -0.169 0.000 2.490 445 D HA 0.251 4.891 4.640 0.000 0.000 0.244 445 D C 1.355 177.521 176.300 -0.224 0.000 0.979 445 D CA 1.200 55.112 54.000 -0.146 0.000 0.924 445 D CB 0.427 41.179 40.800 -0.079 0.000 1.075 445 D HN 0.361 nan 8.370 nan 0.000 0.488 446 G N 0.690 109.291 108.800 -0.331 0.000 2.593 446 G HA2 -0.139 3.821 3.960 0.000 0.000 0.237 446 G HA3 -0.139 3.821 3.960 0.000 0.000 0.237 446 G C -0.254 174.511 174.900 -0.225 0.000 1.312 446 G CA 0.038 44.834 45.100 -0.507 0.000 0.896 446 G HN 0.762 nan 8.290 nan 0.000 0.574 447 V N -4.263 115.559 119.914 -0.153 0.000 3.049 447 V HA 0.771 4.891 4.120 0.000 0.000 0.309 447 V C -1.593 174.488 176.094 -0.022 0.000 1.148 447 V CA -0.905 61.387 62.300 -0.013 0.000 0.990 447 V CB 1.704 33.591 31.823 0.106 0.000 1.039 447 V HN 0.592 nan 8.190 nan 0.000 0.430 448 P HA -0.185 nan 4.420 nan 0.000 0.218 448 P C 1.045 178.342 177.300 -0.006 0.000 1.150 448 P CA 2.039 65.136 63.100 -0.005 0.000 0.841 448 P CB 0.303 32.008 31.700 0.010 0.000 0.784 449 E N -1.155 119.052 120.200 0.012 0.000 2.008 449 E HA -0.004 4.346 4.350 0.000 0.000 0.191 449 E C 0.497 177.101 176.600 0.007 0.000 0.986 449 E CA 1.027 57.438 56.400 0.019 0.000 0.807 449 E CB -0.601 29.125 29.700 0.043 0.000 0.766 449 E HN 0.016 nan 8.360 nan 0.000 0.450 450 S N 1.524 117.233 115.700 0.014 0.000 2.516 450 S HA 0.307 4.777 4.470 0.000 0.000 0.268 450 S C -0.192 174.325 174.600 -0.139 0.000 1.251 450 S CA -0.700 57.486 58.200 -0.024 0.000 1.153 450 S CB 0.666 63.907 63.200 0.068 0.000 1.009 450 S HN 0.219 nan 8.310 nan 0.000 0.479 451 V N 1.807 121.633 119.914 -0.147 0.000 3.139 451 V HA 0.664 4.784 4.120 0.000 0.000 0.307 451 V C 1.020 176.935 176.094 -0.298 0.000 1.095 451 V CA -0.253 61.924 62.300 -0.205 0.000 1.160 451 V CB -0.211 31.510 31.823 -0.171 0.000 1.003 451 V HN 0.650 nan 8.190 nan 0.000 0.489 452 G N 0.567 109.177 108.800 -0.317 0.000 2.583 452 G HA2 0.441 4.402 3.960 0.000 0.000 0.280 452 G HA3 0.441 4.402 3.960 0.000 0.000 0.280 452 G C 0.727 175.421 174.900 -0.343 0.000 1.376 452 G CA -0.159 44.727 45.100 -0.357 0.000 1.043 452 G HN 0.774 nan 8.290 nan 0.000 0.538 453 V N 0.518 120.253 119.914 -0.298 0.000 2.233 453 V HA -0.203 3.917 4.120 0.000 0.000 0.247 453 V C 2.881 178.852 176.094 -0.204 0.000 1.050 453 V CA 1.928 64.092 62.300 -0.227 0.000 1.010 453 V CB -0.831 30.930 31.823 -0.103 0.000 0.637 453 V HN 0.571 nan 8.190 nan 0.000 0.444 454 I N 0.175 120.663 120.570 -0.137 0.000 2.151 454 I HA -0.205 3.965 4.170 0.000 0.000 0.243 454 I C -0.082 175.975 176.117 -0.100 0.000 1.080 454 I CA 1.881 63.127 61.300 -0.090 0.000 1.339 454 I CB -2.188 35.777 38.000 -0.058 0.000 1.039 454 I HN 0.376 nan 8.210 nan 0.000 0.409 455 P HA -0.105 nan 4.420 nan 0.000 0.215 455 P C 1.659 178.853 177.300 -0.177 0.000 1.157 455 P CA 1.525 64.555 63.100 -0.116 0.000 0.863 455 P CB -0.101 31.520 31.700 -0.132 0.000 0.787 456 R N -0.990 119.289 120.500 -0.368 0.000 2.091 456 R HA -0.090 4.250 4.340 0.000 0.000 0.238 456 R C 2.253 178.361 176.300 -0.321 0.000 1.136 456 R CA 1.960 57.705 56.100 -0.592 0.000 0.959 456 R CB -1.463 27.933 30.300 -1.506 0.000 0.856 456 R HN 0.180 nan 8.270 nan 0.000 0.437 457 T N 0.532 114.989 114.554 -0.161 0.000 2.759 457 T HA -0.126 4.224 4.350 0.000 0.000 0.269 457 T C 1.907 176.654 174.700 0.077 0.000 1.042 457 T CA 1.363 63.546 62.100 0.138 0.000 1.140 457 T CB -0.148 68.784 68.868 0.107 0.000 0.864 457 T HN 0.010 nan 8.240 nan 0.000 0.455 458 V N 1.751 121.692 119.914 0.045 0.000 2.270 458 V HA -0.158 3.962 4.120 0.000 0.000 0.245 458 V C 2.421 178.636 176.094 0.202 0.000 1.043 458 V CA 1.641 64.018 62.300 0.128 0.000 1.014 458 V CB -0.487 31.429 31.823 0.156 0.000 0.645 458 V HN 0.487 nan 8.190 nan 0.000 0.447 459 D N -0.028 120.446 120.400 0.124 0.000 2.104 459 D HA -0.194 4.446 4.640 0.000 0.000 0.194 459 D C 2.047 178.439 176.300 0.153 0.000 0.994 459 D CA 1.659 55.739 54.000 0.134 0.000 0.830 459 D CB -0.108 40.720 40.800 0.046 0.000 0.959 459 D HN 0.347 nan 8.370 nan 0.000 0.452 460 L N 0.857 122.163 121.223 0.139 0.000 2.093 460 L HA -0.117 4.223 4.340 0.000 0.000 0.208 460 L C 2.064 178.972 176.870 0.063 0.000 1.085 460 L CA 1.111 56.033 54.840 0.138 0.000 0.755 460 L CB -0.492 41.707 42.059 0.234 0.000 0.904 460 L HN -0.043 nan 8.230 nan 0.000 0.435 461 L N -1.074 120.163 121.223 0.022 0.000 2.046 461 L HA -0.159 4.181 4.340 0.000 0.000 0.208 461 L C 2.303 179.030 176.870 -0.238 0.000 1.077 461 L CA 1.869 56.622 54.840 -0.145 0.000 0.747 461 L CB -1.074 40.861 42.059 -0.207 0.000 0.896 461 L HN 0.259 nan 8.230 nan 0.000 0.432 462 F N -0.190 119.759 119.950 -0.002 0.000 2.206 462 F HA -0.173 4.354 4.527 0.000 0.000 0.298 462 F C 2.224 178.041 175.800 0.027 0.000 1.090 462 F CA 1.314 59.323 58.000 0.014 0.000 1.323 462 F CB -0.299 38.716 39.000 0.025 0.000 1.028 462 F HN 0.158 nan 8.300 nan 0.000 0.492 463 D N -0.343 120.162 120.400 0.174 0.000 2.092 463 D HA -0.167 4.473 4.640 0.000 0.000 0.193 463 D C 2.337 178.690 176.300 0.088 0.000 0.994 463 D CA 1.912 55.986 54.000 0.122 0.000 0.828 463 D CB -0.281 40.576 40.800 0.095 0.000 0.963 463 D HN 0.039 nan 8.370 nan 0.000 0.450 464 S N -0.047 115.683 115.700 0.051 0.000 2.370 464 S HA -0.164 4.306 4.470 0.000 0.000 0.226 464 S C 2.153 176.831 174.600 0.130 0.000 1.033 464 S CA 0.612 58.852 58.200 0.066 0.000 1.011 464 S CB -0.322 62.887 63.200 0.015 0.000 0.852 464 S HN 0.264 nan 8.310 nan 0.000 0.457 465 I N 1.817 122.388 120.570 0.002 0.000 2.163 465 I HA -0.253 3.917 4.170 0.000 0.000 0.243 465 I C 2.799 179.027 176.117 0.185 0.000 1.085 465 I CA 1.558 62.867 61.300 0.015 0.000 1.347 465 I CB -0.281 37.652 38.000 -0.112 0.000 1.044 465 I HN 0.303 nan 8.210 nan 0.000 0.408 466 R N 1.073 121.673 120.500 0.166 0.000 2.193 466 R HA -0.108 4.232 4.340 0.000 0.000 0.229 466 R C 2.070 178.460 176.300 0.150 0.000 1.110 466 R CA 1.558 57.759 56.100 0.169 0.000 0.988 466 R CB -0.544 29.851 30.300 0.157 0.000 0.871 466 R HN 0.364 nan 8.270 nan 0.000 0.458 467 G N -0.181 108.699 108.800 0.133 0.000 2.396 467 G HA2 -0.229 3.731 3.960 0.000 0.000 0.214 467 G HA3 -0.229 3.731 3.960 0.000 0.000 0.214 467 G C 0.853 175.811 174.900 0.097 0.000 1.166 467 G CA 0.180 45.325 45.100 0.075 0.000 0.793 467 G HN 0.319 nan 8.290 nan 0.000 0.533 468 Y N 0.894 121.246 120.300 0.087 0.000 2.365 468 Y HA -0.168 4.382 4.550 0.000 0.000 0.287 468 Y C 2.883 178.923 175.900 0.234 0.000 1.162 468 Y CA 1.563 59.759 58.100 0.160 0.000 1.260 468 Y CB -0.071 38.503 38.460 0.190 0.000 0.976 468 Y HN 0.148 nan 8.280 nan 0.000 0.548 469 R N 0.954 121.654 120.500 0.333 0.000 2.080 469 R HA -0.194 4.146 4.340 0.000 0.000 0.236 469 R C 1.379 177.804 176.300 0.208 0.000 1.137 469 R CA 2.255 58.512 56.100 0.262 0.000 0.943 469 R CB -0.701 29.715 30.300 0.193 0.000 0.846 469 R HN 0.433 nan 8.270 nan 0.000 0.431 470 N N -0.173 118.618 118.700 0.153 0.000 2.666 470 N HA -0.109 4.631 4.740 0.000 0.000 0.194 470 N C 0.805 176.386 175.510 0.120 0.000 1.220 470 N CA 0.273 53.390 53.050 0.111 0.000 0.928 470 N CB 0.035 38.565 38.487 0.071 0.000 0.997 470 N HN 0.261 nan 8.380 nan 0.000 0.447 471 L N -1.320 120.012 121.223 0.181 0.000 2.858 471 L HA 0.283 4.623 4.340 0.000 0.000 0.251 471 L C 1.167 178.153 176.870 0.193 0.000 1.149 471 L CA 0.027 54.985 54.840 0.198 0.000 0.955 471 L CB 0.511 42.704 42.059 0.223 0.000 1.289 471 L HN 0.209 nan 8.230 nan 0.000 0.542 472 G N -0.720 108.208 108.800 0.213 0.000 2.258 472 G HA2 -0.301 3.659 3.960 0.000 0.000 0.233 472 G HA3 -0.301 3.659 3.960 0.000 0.000 0.233 472 G C -0.199 174.836 174.900 0.225 0.000 1.006 472 G CA -0.099 45.137 45.100 0.228 0.000 0.620 472 G HN 0.225 nan 8.290 nan 0.000 0.511 473 W N 2.088 123.480 121.300 0.155 0.000 2.266 473 W HA 0.652 5.312 4.660 0.000 0.000 0.317 473 W C 0.336 176.899 176.519 0.073 0.000 1.310 473 W CA -0.412 56.985 57.345 0.085 0.000 1.207 473 W CB 0.725 30.223 29.460 0.063 0.000 1.199 473 W HN -0.079 nan 8.180 nan 0.000 0.544 474 E N 3.137 123.452 120.200 0.192 0.000 2.129 474 E HA 0.191 4.541 4.350 0.000 0.000 0.268 474 E C -1.337 175.244 176.600 -0.031 0.000 0.900 474 E CA -1.005 55.469 56.400 0.124 0.000 0.755 474 E CB 1.250 31.002 29.700 0.086 0.000 1.117 474 E HN 0.366 nan 8.360 nan 0.000 0.410 475 Y N 1.053 121.404 120.300 0.085 0.000 2.352 475 Y HA 0.256 4.806 4.550 0.000 0.000 0.326 475 Y C 0.588 176.488 175.900 0.001 0.000 1.166 475 Y CA -0.410 57.689 58.100 -0.002 0.000 1.182 475 Y CB 1.526 39.916 38.460 -0.116 0.000 1.216 475 Y HN 0.398 nan 8.280 nan 0.000 0.474 476 E N 2.921 123.201 120.200 0.133 0.000 2.218 476 E HA 0.491 4.841 4.350 0.000 0.000 0.263 476 E C -1.615 175.025 176.600 0.066 0.000 0.879 476 E CA -0.367 56.087 56.400 0.091 0.000 0.762 476 E CB 0.929 30.664 29.700 0.058 0.000 1.166 476 E HN 0.519 nan 8.360 nan 0.000 0.415 477 I N 4.448 125.043 120.570 0.041 0.000 2.336 477 I HA 0.311 4.481 4.170 0.000 0.000 0.292 477 I C -0.193 175.942 176.117 0.031 0.000 0.991 477 I CA -0.618 60.681 61.300 -0.002 0.000 1.227 477 I CB 1.247 39.208 38.000 -0.065 0.000 1.366 477 I HN 0.283 nan 8.210 nan 0.000 0.466 478 K N 6.197 126.604 120.400 0.011 0.000 2.449 478 K HA 0.621 4.941 4.320 0.000 0.000 0.257 478 K C -0.668 175.931 176.600 -0.002 0.000 0.989 478 K CA -0.488 55.814 56.287 0.025 0.000 0.916 478 K CB 2.026 34.545 32.500 0.031 0.000 1.136 478 K HN 0.677 nan 8.250 nan 0.000 0.439 479 A N 2.070 124.901 122.820 0.017 0.000 2.316 479 A HA 0.594 4.914 4.320 0.000 0.000 0.284 479 A C 0.081 177.689 177.584 0.040 0.000 1.115 479 A CA -0.313 51.706 52.037 -0.029 0.000 0.812 479 A CB 0.763 19.802 19.000 0.064 0.000 1.064 479 A HN 0.673 nan 8.150 nan 0.000 0.489 480 T N -0.915 113.586 114.554 -0.089 0.000 3.041 480 T HA 0.639 4.989 4.350 0.000 0.000 0.321 480 T C -1.438 173.246 174.700 -0.027 0.000 1.184 480 T CA -0.447 61.705 62.100 0.086 0.000 1.050 480 T CB 0.604 69.494 68.868 0.037 0.000 1.159 480 T HN 0.423 nan 8.240 nan 0.000 0.469 481 F N 4.120 124.077 119.950 0.011 0.000 2.500 481 F HA 0.694 5.221 4.527 0.000 0.000 0.349 481 F C -0.430 175.388 175.800 0.029 0.000 1.127 481 F CA -1.213 56.796 58.000 0.015 0.000 0.998 481 F CB 1.566 40.571 39.000 0.007 0.000 1.237 481 F HN 0.778 nan 8.300 nan 0.000 0.439 482 L N -0.267 121.067 121.223 0.185 0.000 2.309 482 L HA 0.838 5.178 4.340 0.000 0.000 0.261 482 L C -0.742 176.227 176.870 0.165 0.000 1.021 482 L CA -1.037 53.900 54.840 0.163 0.000 0.823 482 L CB 1.916 44.042 42.059 0.112 0.000 1.366 482 L HN 0.505 nan 8.230 nan 0.000 0.423 483 E N 0.865 121.185 120.200 0.201 0.000 2.277 483 E HA 0.688 5.038 4.350 0.000 0.000 0.266 483 E C -1.591 175.187 176.600 0.298 0.000 0.901 483 E CA -0.847 55.679 56.400 0.210 0.000 0.782 483 E CB 2.028 31.819 29.700 0.152 0.000 1.228 483 E HN 0.728 nan 8.360 nan 0.000 0.424 484 I N 4.479 125.207 120.570 0.264 0.000 2.418 484 I HA 0.192 4.362 4.170 0.000 0.000 0.287 484 I C -0.675 175.572 176.117 0.216 0.000 1.008 484 I CA -0.523 60.947 61.300 0.284 0.000 1.104 484 I CB 1.408 39.568 38.000 0.266 0.000 1.264 484 I HN 0.754 nan 8.210 nan 0.000 0.438 485 Y N 5.880 126.289 120.300 0.183 0.000 2.439 485 Y HA 0.255 4.806 4.550 0.000 0.000 0.281 485 Y C 1.067 176.985 175.900 0.030 0.000 1.145 485 Y CA 0.619 58.746 58.100 0.045 0.000 1.252 485 Y CB 0.733 39.199 38.460 0.010 0.000 1.271 485 Y HN 0.441 nan 8.280 nan 0.000 0.516 486 N N 1.430 120.337 118.700 0.345 0.000 2.644 486 N HA 0.088 4.828 4.740 0.000 0.000 0.313 486 N C -1.320 174.278 175.510 0.146 0.000 1.863 486 N CA 0.308 53.468 53.050 0.183 0.000 0.918 486 N CB 0.428 39.102 38.487 0.311 0.000 1.320 486 N HN 0.322 nan 8.380 nan 0.000 0.490 487 E N -0.613 119.660 120.200 0.123 0.000 2.358 487 E HA -0.124 4.226 4.350 0.000 0.000 0.246 487 E C -1.155 175.496 176.600 0.084 0.000 1.127 487 E CA 0.420 56.879 56.400 0.099 0.000 0.726 487 E CB -1.628 28.117 29.700 0.075 0.000 1.272 487 E HN 0.173 nan 8.360 nan 0.000 0.390 488 V N 0.865 120.843 119.914 0.108 0.000 2.610 488 V HA 0.314 4.434 4.120 0.000 0.000 0.298 488 V C 0.068 176.106 176.094 -0.093 0.000 1.067 488 V CA -0.820 61.471 62.300 -0.014 0.000 0.894 488 V CB 1.724 33.580 31.823 0.055 0.000 1.015 488 V HN 0.125 nan 8.190 nan 0.000 0.432 489 L N 5.059 126.148 121.223 -0.224 0.000 2.375 489 L HA 0.546 4.886 4.340 0.000 0.000 0.271 489 L C -0.881 175.742 176.870 -0.411 0.000 1.107 489 L CA 0.149 54.897 54.840 -0.154 0.000 0.806 489 L CB 0.481 42.485 42.059 -0.092 0.000 1.146 489 L HN 0.521 nan 8.230 nan 0.000 0.447 490 Y N 0.562 120.887 120.300 0.041 0.000 2.322 490 Y HA 0.233 4.783 4.550 0.000 0.000 0.324 490 Y C -0.237 175.685 175.900 0.037 0.000 1.027 490 Y CA -1.393 56.726 58.100 0.032 0.000 1.179 490 Y CB 1.280 39.759 38.460 0.032 0.000 1.136 490 Y HN 0.494 nan 8.280 nan 0.000 0.449 491 D N 4.083 124.566 120.400 0.138 0.000 2.382 491 D HA 0.042 4.682 4.640 0.000 0.000 0.259 491 D C 0.287 176.657 176.300 0.118 0.000 1.224 491 D CA 0.400 54.466 54.000 0.110 0.000 0.894 491 D CB 0.968 41.808 40.800 0.068 0.000 1.127 491 D HN 0.712 nan 8.370 nan 0.000 0.487 492 L N 4.161 125.457 121.223 0.120 0.000 2.672 492 L HA 0.120 4.460 4.340 0.000 0.000 0.236 492 L C 1.465 178.331 176.870 -0.006 0.000 1.186 492 L CA -0.092 54.786 54.840 0.062 0.000 0.977 492 L CB 0.029 42.126 42.059 0.063 0.000 1.203 492 L HN 0.392 nan 8.230 nan 0.000 0.448 493 L N -1.088 120.145 121.223 0.017 0.000 2.858 493 L HA 0.226 4.566 4.340 0.000 0.000 0.251 493 L C 0.636 177.506 176.870 0.000 0.000 1.149 493 L CA 0.124 54.949 54.840 -0.025 0.000 0.955 493 L CB 0.667 42.730 42.059 0.007 0.000 1.289 493 L HN 0.344 nan 8.230 nan 0.000 0.542 494 S N -2.358 113.353 115.700 0.018 0.000 2.564 494 S HA 0.359 4.829 4.470 0.000 0.000 0.274 494 S C -0.280 174.334 174.600 0.023 0.000 1.124 494 S CA -0.698 57.515 58.200 0.021 0.000 0.869 494 S CB 1.745 64.963 63.200 0.030 0.000 1.105 494 S HN 0.108 nan 8.310 nan 0.000 0.472 495 N N 0.785 119.496 118.700 0.018 0.000 2.205 495 N HA 0.159 4.899 4.740 0.000 0.000 0.201 495 N C 0.407 175.931 175.510 0.022 0.000 1.128 495 N CA -0.207 52.854 53.050 0.018 0.000 0.867 495 N CB 0.333 38.824 38.487 0.007 0.000 0.996 495 N HN 0.841 nan 8.380 nan 0.000 0.503 496 E N 1.679 121.893 120.200 0.022 0.000 2.506 496 E HA -0.110 4.240 4.350 0.000 0.000 0.210 496 E C -0.312 176.300 176.600 0.020 0.000 1.325 496 E CA -0.244 56.168 56.400 0.019 0.000 1.273 496 E CB -0.306 29.405 29.700 0.018 0.000 1.276 496 E HN 0.064 nan 8.360 nan 0.000 0.442 497 Q N 1.526 121.343 119.800 0.028 0.000 3.646 497 Q HA -0.229 4.111 4.340 0.000 0.000 0.319 497 Q C -1.102 174.903 176.000 0.009 0.000 1.351 497 Q CA 1.169 56.990 55.803 0.030 0.000 0.985 497 Q CB -0.099 28.660 28.738 0.036 0.000 1.010 497 Q HN 0.309 nan 8.270 nan 0.000 0.470 498 K N 2.276 122.673 120.400 -0.005 0.000 2.359 498 K HA 0.531 4.851 4.320 0.000 0.000 0.261 498 K C -0.876 175.695 176.600 -0.048 0.000 1.050 498 K CA -0.927 55.348 56.287 -0.020 0.000 1.053 498 K CB 0.803 33.294 32.500 -0.016 0.000 1.492 498 K HN 0.364 nan 8.250 nan 0.000 0.640 499 D N 1.033 121.402 120.400 -0.053 0.000 2.686 499 D HA 0.336 4.976 4.640 0.000 0.000 0.249 499 D C -0.955 175.298 176.300 -0.079 0.000 1.260 499 D CA -0.221 53.735 54.000 -0.074 0.000 0.910 499 D CB 1.305 42.073 40.800 -0.053 0.000 1.323 499 D HN 0.290 nan 8.370 nan 0.000 0.561 500 M N 0.915 120.451 119.600 -0.107 0.000 2.598 500 M HA 0.544 5.024 4.480 0.000 0.000 0.317 500 M C -0.033 176.191 176.300 -0.126 0.000 1.201 500 M CA -0.691 54.538 55.300 -0.118 0.000 0.971 500 M CB 2.442 34.970 32.600 -0.121 0.000 1.657 500 M HN 0.057 nan 8.290 nan 0.000 0.470 501 E N 1.074 121.178 120.200 -0.160 0.000 2.383 501 E HA 0.545 4.895 4.350 0.000 0.000 0.275 501 E C -1.660 174.810 176.600 -0.216 0.000 0.918 501 E CA -0.664 55.649 56.400 -0.144 0.000 0.764 501 E CB 3.021 32.665 29.700 -0.093 0.000 1.252 501 E HN 0.570 nan 8.360 nan 0.000 0.449 502 I N 3.414 123.872 120.570 -0.187 0.000 2.315 502 I HA 0.364 4.534 4.170 0.000 0.000 0.291 502 I C 0.005 176.026 176.117 -0.159 0.000 1.006 502 I CA -0.097 61.028 61.300 -0.291 0.000 1.265 502 I CB 0.577 38.253 38.000 -0.541 0.000 1.387 502 I HN 0.278 nan 8.210 nan 0.000 0.475 503 R N 5.040 125.489 120.500 -0.084 0.000 2.905 503 R HA 0.661 5.001 4.340 0.000 0.000 0.260 503 R C -1.061 175.368 176.300 0.214 0.000 1.086 503 R CA -1.209 54.966 56.100 0.124 0.000 0.978 503 R CB 1.387 31.807 30.300 0.201 0.000 1.215 503 R HN 0.377 nan 8.270 nan 0.000 0.480 504 M N 1.402 121.120 119.600 0.196 0.000 2.238 504 M HA 0.230 4.710 4.480 0.000 0.000 0.347 504 M C 0.290 176.668 176.300 0.130 0.000 1.173 504 M CA -0.091 55.296 55.300 0.146 0.000 1.147 504 M CB 1.075 33.733 32.600 0.096 0.000 1.547 504 M HN 0.716 nan 8.290 nan 0.000 0.455 505 A N 3.090 125.956 122.820 0.076 0.000 2.425 505 A HA 0.145 4.465 4.320 0.000 0.000 0.249 505 A C 1.200 178.738 177.584 -0.076 0.000 1.084 505 A CA -0.486 51.539 52.037 -0.019 0.000 0.781 505 A CB 0.252 19.251 19.000 -0.001 0.000 1.019 505 A HN 1.022 nan 8.150 nan 0.000 0.490 506 K N 1.550 121.848 120.400 -0.171 0.000 2.211 506 K HA -0.149 4.171 4.320 0.000 0.000 0.204 506 K C 0.285 176.842 176.600 -0.072 0.000 1.047 506 K CA 2.160 58.372 56.287 -0.125 0.000 0.935 506 K CB -0.175 32.226 32.500 -0.165 0.000 0.728 506 K HN 0.732 nan 8.250 nan 0.000 0.452 507 N N 0.642 119.303 118.700 -0.064 0.000 2.389 507 N HA 0.074 4.814 4.740 0.000 0.000 0.260 507 N C -1.125 174.369 175.510 -0.026 0.000 1.191 507 N CA -0.299 52.727 53.050 -0.040 0.000 0.885 507 N CB 0.491 38.954 38.487 -0.039 0.000 1.162 507 N HN 0.118 nan 8.380 nan 0.000 0.512 508 N N 1.083 119.771 118.700 -0.020 0.000 3.547 508 N HA -0.034 4.706 4.740 0.000 0.000 0.203 508 N C 0.245 175.757 175.510 0.004 0.000 1.410 508 N CA -0.204 52.841 53.050 -0.008 0.000 0.811 508 N CB 0.598 39.078 38.487 -0.012 0.000 1.665 508 N HN 0.085 nan 8.380 nan 0.000 0.686 509 K N 0.506 120.912 120.400 0.011 0.000 2.442 509 K HA -0.001 4.319 4.320 0.000 0.000 0.199 509 K C 0.381 177.001 176.600 0.033 0.000 1.044 509 K CA 1.044 57.346 56.287 0.026 0.000 0.941 509 K CB 0.129 32.646 32.500 0.027 0.000 0.759 509 K HN 0.203 nan 8.250 nan 0.000 0.472 510 N N 0.635 119.347 118.700 0.020 0.000 2.299 510 N HA -0.007 4.733 4.740 0.000 0.000 0.187 510 N C -0.411 175.102 175.510 0.005 0.000 1.099 510 N CA 0.284 53.343 53.050 0.016 0.000 0.867 510 N CB 0.156 38.648 38.487 0.008 0.000 0.974 510 N HN 0.291 nan 8.380 nan 0.000 0.477 511 D N 0.101 120.507 120.400 0.011 0.000 2.387 511 D HA 0.398 5.038 4.640 0.000 0.000 0.255 511 D C -0.490 175.832 176.300 0.037 0.000 1.081 511 D CA -0.447 53.558 54.000 0.008 0.000 0.994 511 D CB 1.473 42.275 40.800 0.002 0.000 1.127 511 D HN -0.249 nan 8.370 nan 0.000 0.513 512 I N 0.959 121.550 120.570 0.035 0.000 2.910 512 I HA 0.472 4.642 4.170 0.000 0.000 0.310 512 I C -1.188 175.002 176.117 0.122 0.000 1.043 512 I CA -0.816 60.516 61.300 0.053 0.000 1.053 512 I CB 1.703 39.685 38.000 -0.029 0.000 1.242 512 I HN 0.356 nan 8.210 nan 0.000 0.452 513 Y N 3.827 124.093 120.300 -0.056 0.000 2.442 513 Y HA 0.694 5.244 4.550 0.000 0.000 0.330 513 Y C -1.979 173.889 175.900 -0.053 0.000 1.100 513 Y CA -0.999 57.075 58.100 -0.043 0.000 1.034 513 Y CB 1.070 39.515 38.460 -0.024 0.000 1.285 513 Y HN 0.212 nan 8.280 nan 0.000 0.440 514 V N 5.619 125.282 119.914 -0.418 0.000 2.383 514 V HA 0.383 4.503 4.120 0.000 0.000 0.275 514 V C -0.087 175.625 176.094 -0.637 0.000 1.036 514 V CA -0.228 61.784 62.300 -0.481 0.000 0.889 514 V CB 1.259 32.951 31.823 -0.217 0.000 0.985 514 V HN 0.876 nan 8.190 nan 0.000 0.459 515 S N 4.754 120.040 115.700 -0.689 0.000 2.523 515 S HA 0.385 4.855 4.470 0.000 0.000 0.275 515 S C 0.557 175.052 174.600 -0.174 0.000 1.281 515 S CA -0.436 57.503 58.200 -0.435 0.000 1.050 515 S CB 0.631 63.647 63.200 -0.308 0.000 0.937 515 S HN 0.826 nan 8.310 nan 0.000 0.492 516 N N -0.743 117.917 118.700 -0.066 0.000 3.002 516 N HA -0.128 4.612 4.740 0.000 0.000 0.229 516 N C -0.637 174.864 175.510 -0.014 0.000 0.927 516 N CA 1.062 54.096 53.050 -0.026 0.000 0.980 516 N CB -1.790 36.674 38.487 -0.037 0.000 1.077 516 N HN 0.771 nan 8.380 nan 0.000 0.572 517 I N 0.263 120.823 120.570 -0.017 0.000 2.532 517 I HA 0.328 4.498 4.170 0.000 0.000 0.292 517 I C 1.063 177.207 176.117 0.044 0.000 1.014 517 I CA -0.538 60.770 61.300 0.012 0.000 1.340 517 I CB 0.382 38.386 38.000 0.008 0.000 1.422 517 I HN -0.116 nan 8.210 nan 0.000 0.528 518 T N 4.028 118.619 114.554 0.062 0.000 2.884 518 T HA 0.216 4.566 4.350 0.000 0.000 0.298 518 T C 0.100 174.859 174.700 0.099 0.000 0.998 518 T CA -0.209 61.938 62.100 0.078 0.000 1.124 518 T CB 0.208 69.125 68.868 0.081 0.000 0.931 518 T HN 0.722 nan 8.240 nan 0.000 0.531 519 E N 2.550 122.809 120.200 0.099 0.000 2.873 519 E HA 0.119 4.470 4.350 0.000 0.000 0.232 519 E C -0.612 176.056 176.600 0.113 0.000 1.123 519 E CA -0.518 55.944 56.400 0.103 0.000 0.809 519 E CB 0.437 30.187 29.700 0.083 0.000 1.366 519 E HN 0.470 nan 8.360 nan 0.000 0.400 520 E N 1.316 121.600 120.200 0.141 0.000 2.373 520 E HA 0.059 4.409 4.350 0.000 0.000 0.267 520 E C 0.031 176.710 176.600 0.132 0.000 1.032 520 E CA 0.055 56.549 56.400 0.157 0.000 0.889 520 E CB 1.364 31.179 29.700 0.192 0.000 0.984 520 E HN 0.440 nan 8.360 nan 0.000 0.425 521 T N -1.288 113.361 114.554 0.158 0.000 3.016 521 T HA 0.286 4.636 4.350 0.000 0.000 0.335 521 T C 0.229 175.035 174.700 0.177 0.000 1.176 521 T CA -0.857 61.326 62.100 0.139 0.000 0.987 521 T CB -0.257 68.690 68.868 0.132 0.000 1.073 521 T HN 0.119 nan 8.240 nan 0.000 0.547 522 V N 5.194 125.151 119.914 0.071 0.000 2.742 522 V HA -0.083 4.037 4.120 0.000 0.000 0.302 522 V C 1.317 177.590 176.094 0.298 0.000 1.133 522 V CA 0.248 62.562 62.300 0.024 0.000 1.284 522 V CB -0.531 31.374 31.823 0.137 0.000 0.850 522 V HN 0.772 nan 8.190 nan 0.000 0.494 523 L N 3.562 125.030 121.223 0.408 0.000 2.354 523 L HA 0.292 4.632 4.340 0.000 0.000 0.212 523 L C 0.744 177.641 176.870 0.045 0.000 1.091 523 L CA 1.095 56.110 54.840 0.291 0.000 0.828 523 L CB -0.422 41.786 42.059 0.249 0.000 0.973 523 L HN 1.091 nan 8.230 nan 0.000 0.461 524 D N -4.728 115.529 120.400 -0.239 0.000 2.926 524 D HA 0.048 4.688 4.640 0.000 0.000 0.282 524 D C -2.589 173.310 176.300 -0.668 0.000 1.201 524 D CA -1.001 52.422 54.000 -0.961 0.000 0.735 524 D CB 0.668 41.183 40.800 -0.475 0.000 1.257 524 D HN -0.327 nan 8.370 nan 0.000 0.428 525 P HA -0.229 nan 4.420 nan 0.000 0.220 525 P C 1.190 178.440 177.300 -0.083 0.000 1.155 525 P CA 1.696 64.663 63.100 -0.221 0.000 0.880 525 P CB 0.156 31.766 31.700 -0.149 0.000 0.790 526 N N -1.398 117.251 118.700 -0.084 0.000 2.006 526 N HA -0.212 4.528 4.740 0.000 0.000 0.196 526 N C 1.754 177.320 175.510 0.094 0.000 1.070 526 N CA 1.478 54.525 53.050 -0.005 0.000 0.859 526 N CB -1.459 37.011 38.487 -0.029 0.000 1.060 526 N HN 0.307 nan 8.380 nan 0.000 0.424 527 H N -0.242 118.811 119.070 -0.029 0.000 2.414 527 H HA -0.204 4.352 4.556 0.000 0.000 0.290 527 H C 1.986 177.389 175.328 0.124 0.000 1.125 527 H CA 1.680 57.746 56.048 0.031 0.000 1.207 527 H CB 0.014 29.786 29.762 0.016 0.000 1.356 527 H HN 0.105 nan 8.280 nan 0.000 0.494 528 L N 1.163 122.440 121.223 0.091 0.000 2.179 528 L HA -0.013 4.327 4.340 0.000 0.000 0.208 528 L C 2.643 179.590 176.870 0.129 0.000 1.096 528 L CA 1.380 56.259 54.840 0.064 0.000 0.779 528 L CB -0.788 41.334 42.059 0.104 0.000 0.922 528 L HN 0.183 nan 8.230 nan 0.000 0.443 529 R N -1.590 118.979 120.500 0.115 0.000 2.081 529 R HA -0.239 4.101 4.340 0.000 0.000 0.235 529 R C 2.388 178.758 176.300 0.116 0.000 1.131 529 R CA 1.633 57.793 56.100 0.099 0.000 0.960 529 R CB -0.326 30.014 30.300 0.066 0.000 0.856 529 R HN 0.566 nan 8.270 nan 0.000 0.436 530 H N 0.389 119.487 119.070 0.048 0.000 2.267 530 H HA -0.138 4.418 4.556 0.000 0.000 0.297 530 H C 1.954 177.297 175.328 0.026 0.000 1.080 530 H CA 2.342 58.414 56.048 0.039 0.000 1.278 530 H CB -0.428 29.370 29.762 0.060 0.000 1.365 530 H HN 0.163 nan 8.280 nan 0.000 0.489 531 L N -0.440 120.765 121.223 -0.029 0.000 2.081 531 L HA -0.251 4.089 4.340 0.000 0.000 0.212 531 L C 2.815 179.377 176.870 -0.513 0.000 1.080 531 L CA 1.844 56.524 54.840 -0.268 0.000 0.754 531 L CB -0.375 41.606 42.059 -0.129 0.000 0.893 531 L HN 0.453 nan 8.230 nan 0.000 0.433 532 M N -1.916 117.552 119.600 -0.221 0.000 2.175 532 M HA -0.226 4.254 4.480 0.000 0.000 0.264 532 M C 2.349 178.565 176.300 -0.141 0.000 1.063 532 M CA 1.393 56.616 55.300 -0.128 0.000 1.119 532 M CB -0.543 32.137 32.600 0.133 0.000 1.377 532 M HN 0.346 nan 8.290 nan 0.000 0.415 533 H N -0.130 118.824 119.070 -0.194 0.000 2.276 533 H HA -0.122 4.434 4.556 0.000 0.000 0.301 533 H C 1.724 176.916 175.328 -0.226 0.000 1.073 533 H CA 2.161 58.107 56.048 -0.169 0.000 1.311 533 H CB -0.155 29.520 29.762 -0.145 0.000 1.379 533 H HN 0.210 nan 8.280 nan 0.000 0.494 534 T N 1.281 115.732 114.554 -0.173 0.000 2.536 534 T HA -0.280 4.070 4.350 0.000 0.000 0.263 534 T C 2.163 176.705 174.700 -0.264 0.000 1.115 534 T CA 2.306 64.271 62.100 -0.226 0.000 1.180 534 T CB -0.996 67.678 68.868 -0.322 0.000 0.864 534 T HN 0.567 nan 8.240 nan 0.000 0.419 535 A N 1.162 123.758 122.820 -0.374 0.000 1.971 535 A HA -0.273 4.047 4.320 0.000 0.000 0.222 535 A C 2.169 179.641 177.584 -0.187 0.000 1.182 535 A CA 2.534 54.369 52.037 -0.336 0.000 0.649 535 A CB -0.606 18.022 19.000 -0.620 0.000 0.818 535 A HN 0.400 nan 8.150 nan 0.000 0.458 536 K N -0.996 119.279 120.400 -0.208 0.000 2.103 536 K HA 0.012 4.332 4.320 0.000 0.000 0.204 536 K C 2.027 178.512 176.600 -0.191 0.000 1.052 536 K CA 1.473 57.655 56.287 -0.176 0.000 0.945 536 K CB -0.282 32.092 32.500 -0.209 0.000 0.722 536 K HN 0.448 nan 8.250 nan 0.000 0.443 537 M N 0.624 120.070 119.600 -0.257 0.000 2.064 537 M HA -0.073 4.407 4.480 0.000 0.000 0.260 537 M C 1.235 177.461 176.300 -0.123 0.000 1.073 537 M CA 1.368 56.550 55.300 -0.196 0.000 1.124 537 M CB -1.271 31.213 32.600 -0.193 0.000 1.326 537 M HN 0.043 nan 8.290 nan 0.000 0.410 538 N N 0.686 119.318 118.700 -0.113 0.000 2.717 538 N HA -0.139 4.601 4.740 0.000 0.000 0.197 538 N C 1.489 176.957 175.510 -0.070 0.000 1.215 538 N CA 0.628 53.631 53.050 -0.078 0.000 0.949 538 N CB -0.502 37.942 38.487 -0.072 0.000 0.999 538 N HN 0.391 nan 8.380 nan 0.000 0.448 539 R N 0.359 120.811 120.500 -0.081 0.000 2.225 539 R HA 0.295 4.635 4.340 0.000 0.000 0.194 539 R C -0.340 175.914 176.300 -0.076 0.000 0.957 539 R CA 0.695 56.754 56.100 -0.069 0.000 1.042 539 R CB 0.358 30.625 30.300 -0.055 0.000 1.004 539 R HN -0.002 nan 8.270 nan 0.000 0.509 540 A N 1.314 124.088 122.820 -0.076 0.000 1.677 540 A HA -0.123 4.197 4.320 0.000 0.000 0.219 540 A C 0.063 177.613 177.584 -0.057 0.000 1.295 540 A CA 0.700 52.696 52.037 -0.068 0.000 0.647 540 A CB -1.965 16.991 19.000 -0.073 0.000 1.201 540 A HN 0.525 nan 8.150 nan 0.000 0.214 541 T N 0.776 115.299 114.554 -0.050 0.000 3.121 541 T HA 0.485 4.835 4.350 0.000 0.000 0.256 541 T C 1.231 175.913 174.700 -0.030 0.000 0.942 541 T CA 0.412 62.489 62.100 -0.037 0.000 1.158 541 T CB 0.737 69.585 68.868 -0.033 0.000 0.963 541 T HN 1.998 nan 8.240 nan 0.000 0.660 542 A N 3.175 125.978 122.820 -0.028 0.000 2.239 542 A HA 0.077 4.397 4.320 0.000 0.000 0.209 542 A C 2.406 179.982 177.584 -0.013 0.000 1.171 542 A CA 0.597 52.620 52.037 -0.024 0.000 0.768 542 A CB -0.886 18.099 19.000 -0.024 0.000 0.790 542 A HN 0.990 nan 8.150 nan 0.000 0.478 543 S N 0.444 116.137 115.700 -0.011 0.000 2.407 543 S HA -0.273 4.197 4.470 0.000 0.000 0.235 543 S C 1.972 176.569 174.600 -0.006 0.000 1.036 543 S CA 2.238 60.435 58.200 -0.006 0.000 1.013 543 S CB -1.420 61.778 63.200 -0.004 0.000 0.820 543 S HN 0.832 nan 8.310 nan 0.000 0.476 544 T N 0.543 115.091 114.554 -0.009 0.000 2.668 544 T HA 0.302 4.652 4.350 0.000 0.000 0.258 544 T C 0.885 175.580 174.700 -0.008 0.000 1.051 544 T CA 0.672 62.767 62.100 -0.008 0.000 1.155 544 T CB -0.778 68.083 68.868 -0.011 0.000 0.864 544 T HN 0.723 nan 8.240 nan 0.000 0.413 545 A N 0.622 123.435 122.820 -0.012 0.000 2.394 545 A HA 0.676 4.996 4.320 0.000 0.000 0.333 545 A C 0.912 178.488 177.584 -0.012 0.000 1.397 545 A CA -0.202 51.828 52.037 -0.012 0.000 0.884 545 A CB -0.396 18.595 19.000 -0.014 0.000 1.147 545 A HN 1.726 nan 8.150 nan 0.000 0.505 546 G N 2.409 111.205 108.800 -0.007 0.000 2.452 546 G HA2 -0.229 3.731 3.960 0.000 0.000 0.275 546 G HA3 -0.229 3.731 3.960 0.000 0.000 0.275 546 G C 0.487 175.389 174.900 0.003 0.000 1.131 546 G CA 0.284 45.383 45.100 -0.002 0.000 1.031 546 G HN 0.846 nan 8.290 nan 0.000 0.511 547 N N 0.386 119.088 118.700 0.003 0.000 2.443 547 N HA -0.077 4.663 4.740 0.000 0.000 0.184 547 N C 1.825 177.343 175.510 0.012 0.000 1.037 547 N CA 1.492 54.545 53.050 0.005 0.000 0.896 547 N CB -0.055 38.432 38.487 0.001 0.000 0.959 547 N HN 0.717 nan 8.380 nan 0.000 0.442 548 E N -0.088 120.123 120.200 0.019 0.000 2.492 548 E HA -0.186 4.164 4.350 0.000 0.000 0.204 548 E C 1.577 178.216 176.600 0.064 0.000 1.073 548 E CA 0.612 57.026 56.400 0.024 0.000 0.887 548 E CB -0.033 29.684 29.700 0.028 0.000 0.813 548 E HN 0.328 nan 8.360 nan 0.000 0.562 549 R N -0.458 120.097 120.500 0.093 0.000 2.013 549 R HA 0.142 4.483 4.340 0.000 0.000 0.201 549 R C 2.228 178.595 176.300 0.112 0.000 1.312 549 R CA 1.569 57.793 56.100 0.206 0.000 1.076 549 R CB -1.317 29.036 30.300 0.089 0.000 0.817 549 R HN 0.073 nan 8.270 nan 0.000 0.494 550 S N -0.071 115.659 115.700 0.050 0.000 2.407 550 S HA -0.262 4.208 4.470 0.000 0.000 0.244 550 S C 1.765 176.355 174.600 -0.017 0.000 1.077 550 S CA 2.492 60.701 58.200 0.014 0.000 1.159 550 S CB -0.894 62.306 63.200 -0.000 0.000 1.045 550 S HN 0.665 nan 8.310 nan 0.000 0.438 551 S N -0.216 115.471 115.700 -0.021 0.000 2.723 551 S HA 0.118 4.588 4.470 0.000 0.000 0.231 551 S C 1.256 175.799 174.600 -0.095 0.000 0.967 551 S CA 0.258 58.431 58.200 -0.044 0.000 0.958 551 S CB -0.182 63.001 63.200 -0.028 0.000 0.778 551 S HN 0.362 nan 8.310 nan 0.000 0.537 552 R N 0.916 121.331 120.500 -0.142 0.000 2.566 552 R HA 0.247 4.587 4.340 0.000 0.000 0.388 552 R C -0.361 175.666 176.300 -0.454 0.000 0.989 552 R CA 0.377 56.314 56.100 -0.271 0.000 1.164 552 R CB 0.868 31.005 30.300 -0.272 0.000 1.459 552 R HN 0.575 nan 8.270 nan 0.000 0.553 553 S N -0.242 115.258 115.700 -0.335 0.000 2.536 553 S HA 0.534 5.004 4.470 0.000 0.000 0.298 553 S C -0.400 174.065 174.600 -0.225 0.000 1.083 553 S CA -0.773 57.219 58.200 -0.346 0.000 0.995 553 S CB 1.940 65.097 63.200 -0.072 0.000 1.058 553 S HN 0.091 nan 8.310 nan 0.000 0.488 554 H N 1.076 120.145 119.070 -0.001 0.000 2.525 554 H HA 0.636 5.192 4.556 0.000 0.000 0.339 554 H C -0.055 175.309 175.328 0.061 0.000 1.109 554 H CA -0.257 55.809 56.048 0.031 0.000 1.352 554 H CB 1.359 31.148 29.762 0.044 0.000 1.461 554 H HN 0.917 nan 8.280 nan 0.000 0.533 555 A N 3.709 126.646 122.820 0.195 0.000 2.360 555 A HA 0.434 4.754 4.320 0.000 0.000 0.309 555 A C -0.475 177.177 177.584 0.113 0.000 1.311 555 A CA -0.631 51.489 52.037 0.138 0.000 0.805 555 A CB 0.275 19.338 19.000 0.105 0.000 1.144 555 A HN 0.407 nan 8.150 nan 0.000 0.486 556 V N 2.278 122.253 119.914 0.100 0.000 2.407 556 V HA 0.539 4.659 4.120 0.000 0.000 0.278 556 V C 0.331 176.415 176.094 -0.017 0.000 1.037 556 V CA 0.000 62.326 62.300 0.043 0.000 0.900 556 V CB 1.521 33.370 31.823 0.043 0.000 0.983 556 V HN 0.825 nan 8.190 nan 0.000 0.459 557 T N 5.758 120.252 114.554 -0.099 0.000 2.840 557 T HA 0.435 4.785 4.350 0.000 0.000 0.287 557 T C -0.531 174.003 174.700 -0.275 0.000 0.991 557 T CA -0.586 61.346 62.100 -0.280 0.000 0.964 557 T CB 1.096 69.763 68.868 -0.335 0.000 0.954 557 T HN 0.722 nan 8.240 nan 0.000 0.438 558 K N 4.073 124.283 120.400 -0.316 0.000 2.324 558 K HA 0.716 5.036 4.320 0.000 0.000 0.253 558 K C -1.457 175.001 176.600 -0.236 0.000 0.932 558 K CA -0.806 55.350 56.287 -0.218 0.000 0.799 558 K CB 1.045 33.463 32.500 -0.138 0.000 1.154 558 K HN 0.460 nan 8.250 nan 0.000 0.425 559 L N 3.299 124.420 121.223 -0.171 0.000 2.376 559 L HA 0.422 4.762 4.340 0.000 0.000 0.275 559 L C -0.663 176.150 176.870 -0.096 0.000 0.987 559 L CA -0.745 54.012 54.840 -0.137 0.000 0.828 559 L CB 1.934 43.913 42.059 -0.133 0.000 1.249 559 L HN 0.723 nan 8.230 nan 0.000 0.409 560 E N 4.023 124.183 120.200 -0.066 0.000 2.151 560 E HA 0.514 4.865 4.350 0.000 0.000 0.275 560 E C -1.377 175.203 176.600 -0.034 0.000 0.936 560 E CA -0.628 55.745 56.400 -0.045 0.000 0.777 560 E CB 1.355 31.040 29.700 -0.024 0.000 1.108 560 E HN 0.513 nan 8.360 nan 0.000 0.401 561 L N 6.551 127.755 121.223 -0.032 0.000 2.276 561 L HA 0.450 4.790 4.340 0.000 0.000 0.286 561 L C -0.579 176.326 176.870 0.059 0.000 1.024 561 L CA -0.636 54.207 54.840 0.004 0.000 0.826 561 L CB 0.781 42.808 42.059 -0.054 0.000 1.211 561 L HN 0.533 nan 8.230 nan 0.000 0.422 562 I N 2.726 123.342 120.570 0.076 0.000 2.362 562 I HA 0.519 4.689 4.170 0.000 0.000 0.289 562 I C 0.529 176.584 176.117 -0.103 0.000 0.994 562 I CA -0.269 61.039 61.300 0.014 0.000 1.158 562 I CB 1.808 39.809 38.000 0.001 0.000 1.315 562 I HN 0.563 nan 8.210 nan 0.000 0.451 563 G N 5.892 114.525 108.800 -0.278 0.000 2.544 563 G HA2 0.709 4.669 3.960 0.000 0.000 0.313 563 G HA3 0.709 4.669 3.960 0.000 0.000 0.313 563 G C -0.769 174.081 174.900 -0.084 0.000 1.316 563 G CA -0.679 43.962 45.100 -0.764 0.000 0.944 563 G HN 0.512 nan 8.290 nan 0.000 0.489 564 R N 1.037 121.545 120.500 0.012 0.000 2.599 564 R HA 0.369 4.709 4.340 0.000 0.000 0.295 564 R C -1.138 175.179 176.300 0.028 0.000 0.963 564 R CA -0.859 55.294 56.100 0.088 0.000 0.883 564 R CB 2.369 32.671 30.300 0.004 0.000 1.171 564 R HN 0.672 nan 8.270 nan 0.000 0.450 565 H N 1.901 120.765 119.070 -0.344 0.000 2.786 565 H HA 0.380 4.936 4.556 0.000 0.000 0.284 565 H C -0.673 174.450 175.328 -0.342 0.000 1.104 565 H CA -0.477 55.214 56.048 -0.595 0.000 1.339 565 H CB 1.062 30.072 29.762 -1.255 0.000 1.427 565 H HN 0.797 nan 8.280 nan 0.000 0.497 566 A N 3.084 125.706 122.820 -0.329 0.000 2.310 566 A HA 0.096 4.416 4.320 0.000 0.000 0.260 566 A C 0.740 178.031 177.584 -0.488 0.000 1.112 566 A CA 0.063 51.919 52.037 -0.302 0.000 0.804 566 A CB 0.112 19.004 19.000 -0.181 0.000 1.081 566 A HN 0.988 nan 8.150 nan 0.000 0.499 567 E N -1.309 118.685 120.200 -0.342 0.000 2.297 567 E HA -0.297 4.053 4.350 0.000 0.000 0.228 567 E C 0.167 176.462 176.600 -0.508 0.000 1.213 567 E CA 1.311 57.502 56.400 -0.349 0.000 0.712 567 E CB -0.722 28.790 29.700 -0.314 0.000 1.202 567 E HN 0.764 nan 8.360 nan 0.000 0.376 568 K N -0.935 119.195 120.400 -0.449 0.000 1.122 568 K HA -0.046 4.274 4.320 0.000 0.000 0.071 568 K C 0.042 176.472 176.600 -0.282 0.000 2.379 568 K CA 1.017 57.038 56.287 -0.443 0.000 0.982 568 K CB -0.272 31.821 32.500 -0.679 0.000 2.642 568 K HN 0.265 nan 8.250 nan 0.000 0.324 569 Q N 0.058 119.699 119.800 -0.264 0.000 0.972 569 Q HA -0.219 4.121 4.340 0.000 0.000 0.312 569 Q C -0.978 174.976 176.000 -0.078 0.000 1.045 569 Q CA 1.957 57.674 55.803 -0.143 0.000 0.590 569 Q CB -1.412 27.267 28.738 -0.098 0.000 4.803 569 Q HN 0.420 nan 8.270 nan 0.000 0.429 570 E N -0.077 120.124 120.200 0.002 0.000 7.586 570 E HA -0.144 4.206 4.350 0.000 0.000 0.459 570 E C -0.612 176.088 176.600 0.167 0.000 0.356 570 E CA 0.985 57.447 56.400 0.102 0.000 0.644 570 E CB -0.795 29.017 29.700 0.187 0.000 0.967 570 E HN 0.440 nan 8.360 nan 0.000 0.271 571 I N -1.321 119.366 120.570 0.196 0.000 2.828 571 I HA 0.706 4.876 4.170 0.000 0.000 0.302 571 I C -0.360 175.870 176.117 0.188 0.000 1.101 571 I CA -0.887 60.547 61.300 0.224 0.000 1.031 571 I CB 2.414 40.468 38.000 0.089 0.000 1.231 571 I HN 0.221 nan 8.210 nan 0.000 0.427 572 S N 2.914 118.684 115.700 0.116 0.000 2.530 572 S HA 0.670 5.141 4.470 0.000 0.000 0.322 572 S C -0.766 173.809 174.600 -0.041 0.000 1.085 572 S CA -0.454 57.722 58.200 -0.039 0.000 1.096 572 S CB 1.214 64.277 63.200 -0.228 0.000 0.988 572 S HN 0.434 nan 8.310 nan 0.000 0.466 573 V N 4.252 124.135 119.914 -0.052 0.000 2.378 573 V HA 0.823 4.944 4.120 0.000 0.000 0.288 573 V C 0.512 176.567 176.094 -0.065 0.000 1.016 573 V CA -0.403 61.872 62.300 -0.043 0.000 0.840 573 V CB 1.282 33.083 31.823 -0.036 0.000 0.994 573 V HN 0.916 nan 8.190 nan 0.000 0.431 574 G N 2.789 111.560 108.800 -0.049 0.000 2.719 574 G HA2 0.693 4.653 3.960 0.000 0.000 0.298 574 G HA3 0.693 4.653 3.960 0.000 0.000 0.298 574 G C -0.788 174.082 174.900 -0.050 0.000 1.411 574 G CA -0.365 44.702 45.100 -0.056 0.000 0.991 574 G HN 0.804 nan 8.290 nan 0.000 0.509 575 S N 0.292 115.963 115.700 -0.048 0.000 2.566 575 S HA 0.774 5.244 4.470 0.000 0.000 0.298 575 S C -0.499 174.061 174.600 -0.067 0.000 1.083 575 S CA -0.854 57.310 58.200 -0.059 0.000 0.978 575 S CB 1.889 65.055 63.200 -0.056 0.000 1.073 575 S HN 0.559 nan 8.310 nan 0.000 0.491 576 I N 2.392 122.912 120.570 -0.084 0.000 2.359 576 I HA 0.298 4.468 4.170 0.000 0.000 0.284 576 I C -0.446 175.604 176.117 -0.112 0.000 1.018 576 I CA -0.608 60.638 61.300 -0.090 0.000 1.173 576 I CB 0.900 38.849 38.000 -0.085 0.000 1.326 576 I HN 0.597 nan 8.210 nan 0.000 0.462 577 N N 8.189 126.812 118.700 -0.128 0.000 2.602 577 N HA 0.277 5.017 4.740 0.000 0.000 0.238 577 N C -0.464 174.939 175.510 -0.180 0.000 1.084 577 N CA -0.278 52.682 53.050 -0.149 0.000 0.952 577 N CB 1.407 39.802 38.487 -0.152 0.000 1.244 577 N HN 0.496 nan 8.380 nan 0.000 0.512 578 L N 2.600 123.738 121.223 -0.141 0.000 2.404 578 L HA 0.196 4.536 4.340 0.000 0.000 0.277 578 L C 0.052 176.884 176.870 -0.062 0.000 1.184 578 L CA -0.419 54.356 54.840 -0.108 0.000 1.013 578 L CB -0.019 41.985 42.059 -0.091 0.000 1.318 578 L HN 0.032 nan 8.230 nan 0.000 0.435 579 V N 1.617 121.505 119.914 -0.044 0.000 2.408 579 V HA 0.073 4.194 4.120 0.000 0.000 0.267 579 V C 0.302 176.486 176.094 0.150 0.000 1.047 579 V CA -0.387 61.963 62.300 0.084 0.000 0.937 579 V CB 1.328 33.277 31.823 0.210 0.000 0.999 579 V HN 0.541 nan 8.190 nan 0.000 0.472 580 D N 6.086 126.558 120.400 0.119 0.000 2.518 580 D HA 0.255 4.895 4.640 0.000 0.000 0.230 580 D C 0.332 176.717 176.300 0.142 0.000 1.138 580 D CA -0.295 53.773 54.000 0.112 0.000 0.964 580 D CB 0.279 41.118 40.800 0.066 0.000 1.011 580 D HN 0.401 nan 8.370 nan 0.000 0.517 581 L N 1.181 122.508 121.223 0.173 0.000 2.473 581 L HA 0.124 4.464 4.340 0.000 0.000 0.280 581 L C 1.205 178.166 176.870 0.152 0.000 1.266 581 L CA -0.253 54.706 54.840 0.198 0.000 0.824 581 L CB 0.093 42.203 42.059 0.086 0.000 1.091 581 L HN 0.349 nan 8.230 nan 0.000 0.534 582 A N 0.596 123.546 122.820 0.217 0.000 2.302 582 A HA 0.527 4.847 4.320 0.000 0.000 0.285 582 A C 0.507 178.023 177.584 -0.114 0.000 1.105 582 A CA -0.006 52.005 52.037 -0.043 0.000 0.816 582 A CB 0.410 19.238 19.000 -0.288 0.000 1.067 582 A HN 0.803 nan 8.150 nan 0.000 0.489 583 G N 0.285 109.009 108.800 -0.126 0.000 2.257 583 G HA2 0.236 4.196 3.960 0.000 0.000 0.235 583 G HA3 0.236 4.196 3.960 0.000 0.000 0.235 583 G C 0.959 175.737 174.900 -0.203 0.000 1.225 583 G CA 0.416 45.431 45.100 -0.141 0.000 0.878 583 G HN 1.471 nan 8.290 nan 0.000 0.505 584 S N 0.779 116.322 115.700 -0.263 0.000 2.558 584 S HA 0.046 4.516 4.470 0.000 0.000 0.217 584 S C 1.062 175.578 174.600 -0.140 0.000 0.975 584 S CA 0.367 58.382 58.200 -0.307 0.000 0.912 584 S CB -0.139 62.763 63.200 -0.497 0.000 0.776 584 S HN 0.835 nan 8.310 nan 0.000 0.526 585 E N 2.103 122.249 120.200 -0.090 0.000 2.589 585 E HA 0.065 4.415 4.350 0.000 0.000 0.266 585 E C -0.334 176.243 176.600 -0.037 0.000 1.387 585 E CA 0.194 56.569 56.400 -0.041 0.000 1.155 585 E CB -0.081 29.602 29.700 -0.028 0.000 0.967 585 E HN 0.185 nan 8.360 nan 0.000 0.529 586 S N 0.468 116.158 115.700 -0.016 0.000 2.747 586 S HA 0.526 4.996 4.470 0.000 0.000 0.300 586 S C -1.679 172.911 174.600 -0.015 0.000 1.121 586 S CA -1.001 57.192 58.200 -0.013 0.000 0.995 586 S CB 1.041 64.244 63.200 0.004 0.000 1.113 586 S HN 0.560 nan 8.310 nan 0.000 0.547 600 N N 1.034 119.691 118.700 -0.070 0.000 2.659 600 N HA -0.176 4.564 4.740 0.000 0.000 0.194 600 N C 1.462 176.973 175.510 0.002 0.000 1.140 600 N CA 0.747 53.777 53.050 -0.033 0.000 0.936 600 N CB -0.252 38.212 38.487 -0.037 0.000 0.970 600 N HN 0.315 nan 8.380 nan 0.000 0.449 601 R N 0.762 121.267 120.500 0.008 0.000 2.096 601 R HA -0.068 4.272 4.340 0.000 0.000 0.240 601 R C 2.111 178.438 176.300 0.044 0.000 1.139 601 R CA 1.832 57.947 56.100 0.024 0.000 0.952 601 R CB -0.310 30.008 30.300 0.030 0.000 0.854 601 R HN 0.034 nan 8.270 nan 0.000 0.436 602 S N 0.168 115.923 115.700 0.091 0.000 2.325 602 S HA -0.061 4.409 4.470 0.000 0.000 0.213 602 S C 1.607 176.230 174.600 0.038 0.000 1.031 602 S CA 0.819 59.077 58.200 0.096 0.000 0.984 602 S CB -0.622 62.693 63.200 0.192 0.000 0.939 602 S HN 0.262 nan 8.310 nan 0.000 0.438 603 L N 2.058 123.341 121.223 0.100 0.000 2.113 603 L HA -0.203 4.138 4.340 0.000 0.000 0.221 603 L C 2.411 179.249 176.870 -0.053 0.000 1.084 603 L CA 2.159 56.997 54.840 -0.004 0.000 0.787 603 L CB -1.361 40.720 42.059 0.036 0.000 0.893 603 L HN 0.374 nan 8.230 nan 0.000 0.440 604 S N -1.675 114.009 115.700 -0.026 0.000 2.345 604 S HA -0.132 4.338 4.470 0.000 0.000 0.219 604 S C 1.856 176.433 174.600 -0.038 0.000 1.031 604 S CA 0.925 59.104 58.200 -0.035 0.000 0.984 604 S CB -0.208 62.983 63.200 -0.016 0.000 0.874 604 S HN 0.524 nan 8.310 nan 0.000 0.451 605 E N 1.567 121.755 120.200 -0.020 0.000 2.058 605 E HA -0.105 4.245 4.350 0.000 0.000 0.194 605 E C 2.119 178.703 176.600 -0.027 0.000 0.997 605 E CA 0.761 57.153 56.400 -0.014 0.000 0.801 605 E CB -0.760 28.947 29.700 0.010 0.000 0.746 605 E HN 0.424 nan 8.360 nan 0.000 0.450 606 L N 1.304 122.494 121.223 -0.054 0.000 1.997 606 L HA -0.243 4.098 4.340 0.000 0.000 0.216 606 L C 2.109 178.916 176.870 -0.105 0.000 1.074 606 L CA 2.146 56.930 54.840 -0.094 0.000 0.763 606 L CB -1.267 40.672 42.059 -0.200 0.000 0.890 606 L HN 0.152 nan 8.230 nan 0.000 0.434 607 T N 0.934 115.397 114.554 -0.151 0.000 2.635 607 T HA -0.189 4.161 4.350 0.000 0.000 0.267 607 T C 1.673 176.385 174.700 0.020 0.000 1.040 607 T CA 1.823 63.830 62.100 -0.156 0.000 1.156 607 T CB -0.187 68.549 68.868 -0.221 0.000 0.863 607 T HN 0.478 nan 8.240 nan 0.000 0.430 608 N N 0.950 119.650 118.700 0.001 0.000 2.025 608 N HA -0.102 4.638 4.740 0.000 0.000 0.194 608 N C 2.051 177.565 175.510 0.006 0.000 1.044 608 N CA 1.145 54.203 53.050 0.014 0.000 0.851 608 N CB -1.100 37.382 38.487 -0.009 0.000 1.036 608 N HN 0.207 nan 8.380 nan 0.000 0.422 609 V N 2.857 122.760 119.914 -0.019 0.000 2.277 609 V HA -0.263 3.857 4.120 0.000 0.000 0.253 609 V C 2.458 178.561 176.094 0.015 0.000 1.067 609 V CA 1.423 63.697 62.300 -0.043 0.000 1.047 609 V CB -0.518 31.301 31.823 -0.006 0.000 0.649 609 V HN 0.261 nan 8.190 nan 0.000 0.447 610 I N -0.362 120.247 120.570 0.065 0.000 2.058 610 I HA -0.283 3.887 4.170 0.000 0.000 0.235 610 I C 2.423 178.577 176.117 0.062 0.000 1.053 610 I CA 2.127 63.487 61.300 0.101 0.000 1.313 610 I CB -0.903 37.207 38.000 0.183 0.000 1.039 610 I HN 0.298 nan 8.210 nan 0.000 0.396 611 L N 0.965 122.231 121.223 0.071 0.000 2.043 611 L HA -0.209 4.131 4.340 0.000 0.000 0.212 611 L C 2.890 179.758 176.870 -0.004 0.000 1.075 611 L CA 1.471 56.319 54.840 0.012 0.000 0.752 611 L CB -1.012 41.065 42.059 0.030 0.000 0.891 611 L HN 0.254 nan 8.230 nan 0.000 0.432 612 A N 0.256 123.073 122.820 -0.004 0.000 1.997 612 A HA -0.194 4.126 4.320 0.000 0.000 0.221 612 A C 2.309 179.879 177.584 -0.024 0.000 1.172 612 A CA 1.770 53.792 52.037 -0.025 0.000 0.645 612 A CB -0.703 18.264 19.000 -0.056 0.000 0.813 612 A HN 0.410 nan 8.150 nan 0.000 0.454 613 L N -1.095 120.123 121.223 -0.009 0.000 2.023 613 L HA -0.100 4.240 4.340 0.000 0.000 0.205 613 L C 2.457 179.326 176.870 -0.003 0.000 1.073 613 L CA 0.932 55.777 54.840 0.009 0.000 0.745 613 L CB -0.588 41.500 42.059 0.047 0.000 0.900 613 L HN 0.343 nan 8.230 nan 0.000 0.435 614 L N -0.271 120.943 121.223 -0.014 0.000 2.189 614 L HA -0.262 4.078 4.340 0.000 0.000 0.214 614 L C 2.194 179.045 176.870 -0.032 0.000 1.097 614 L CA 1.273 56.093 54.840 -0.033 0.000 0.764 614 L CB -0.482 41.541 42.059 -0.060 0.000 0.900 614 L HN 0.436 nan 8.230 nan 0.000 0.436 615 Q N -0.486 119.298 119.800 -0.027 0.000 2.360 615 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 615 Q C 0.097 176.084 176.000 -0.021 0.000 0.915 615 Q CA -0.220 55.568 55.803 -0.025 0.000 0.943 615 Q CB 0.382 29.106 28.738 -0.024 0.000 1.064 615 Q HN 0.177 nan 8.270 nan 0.000 0.511 616 K N 0.601 120.990 120.400 -0.017 0.000 3.020 616 K HA -0.245 4.075 4.320 0.000 0.000 0.266 616 K C -0.065 176.522 176.600 -0.022 0.000 1.067 616 K CA 0.751 57.028 56.287 -0.015 0.000 0.780 616 K CB -2.036 30.454 32.500 -0.016 0.000 1.220 616 K HN 0.552 nan 8.250 nan 0.000 0.483 617 Q N 0.190 119.976 119.800 -0.023 0.000 2.326 617 Q HA 0.024 4.364 4.340 0.000 0.000 0.314 617 Q C 1.494 177.470 176.000 -0.040 0.000 1.091 617 Q CA 1.462 57.249 55.803 -0.026 0.000 0.974 617 Q CB 0.446 29.170 28.738 -0.023 0.000 1.220 617 Q HN 0.382 nan 8.270 nan 0.000 0.398 618 D N 3.381 123.749 120.400 -0.053 0.000 2.269 618 D HA -0.093 4.547 4.640 0.000 0.000 0.208 618 D C 0.000 176.158 176.300 -0.238 0.000 0.963 618 D CA 1.124 55.043 54.000 -0.134 0.000 0.864 618 D CB 0.041 40.760 40.800 -0.135 0.000 0.936 618 D HN 0.513 nan 8.370 nan 0.000 0.505 619 H N -0.793 118.256 119.070 -0.036 0.000 3.018 619 H HA 0.369 4.925 4.556 0.000 0.000 0.334 619 H C -1.086 174.177 175.328 -0.109 0.000 0.983 619 H CA -0.904 55.113 56.048 -0.052 0.000 1.363 619 H CB 1.509 31.248 29.762 -0.038 0.000 1.668 619 H HN 0.087 nan 8.280 nan 0.000 0.513 620 I N 5.568 126.117 120.570 -0.036 0.000 2.315 620 I HA 0.161 4.332 4.170 0.000 0.000 0.291 620 I C -1.613 174.300 176.117 -0.341 0.000 1.006 620 I CA -2.481 58.629 61.300 -0.318 0.000 1.265 620 I CB 1.262 38.830 38.000 -0.721 0.000 1.387 620 I HN 0.341 nan 8.210 nan 0.000 0.475 621 P HA 0.036 nan 4.420 nan 0.000 0.237 621 P C 0.918 178.154 177.300 -0.105 0.000 1.723 621 P CA -0.034 62.978 63.100 -0.146 0.000 0.882 621 P CB -0.254 31.390 31.700 -0.095 0.000 1.810 622 Y N 1.159 121.464 120.300 0.008 0.000 2.096 622 Y HA -0.238 4.312 4.550 0.000 0.000 0.276 622 Y C 2.224 178.117 175.900 -0.011 0.000 1.209 622 Y CA 1.159 59.269 58.100 0.017 0.000 1.137 622 Y CB -0.505 37.975 38.460 0.034 0.000 0.956 622 Y HN 0.054 nan 8.280 nan 0.000 0.506 623 R N 0.762 121.289 120.500 0.046 0.000 2.541 623 R HA -0.022 4.318 4.340 0.000 0.000 0.245 623 R C 0.623 176.909 176.300 -0.023 0.000 1.154 623 R CA 0.031 56.069 56.100 -0.105 0.000 1.179 623 R CB -0.287 29.833 30.300 -0.299 0.000 1.189 623 R HN 0.340 nan 8.270 nan 0.000 0.526 624 N N -0.142 118.569 118.700 0.018 0.000 2.373 624 N HA -0.038 4.702 4.740 0.000 0.000 0.181 624 N C -0.263 175.272 175.510 0.041 0.000 1.082 624 N CA 0.222 53.280 53.050 0.014 0.000 0.885 624 N CB 0.633 39.119 38.487 -0.001 0.000 0.977 624 N HN 0.156 nan 8.380 nan 0.000 0.462 625 S N -1.919 113.827 115.700 0.076 0.000 2.579 625 S HA 0.455 4.925 4.470 0.000 0.000 0.272 625 S C 0.422 175.102 174.600 0.134 0.000 1.141 625 S CA -0.724 57.530 58.200 0.091 0.000 0.843 625 S CB 1.856 65.102 63.200 0.077 0.000 1.122 625 S HN -0.271 nan 8.310 nan 0.000 0.468 626 K N 0.276 120.749 120.400 0.122 0.000 2.057 626 K HA 0.146 4.466 4.320 0.000 0.000 0.207 626 K C 1.748 178.415 176.600 0.113 0.000 1.049 626 K CA 1.376 57.735 56.287 0.120 0.000 0.931 626 K CB -0.747 31.811 32.500 0.097 0.000 0.714 626 K HN 0.544 nan 8.250 nan 0.000 0.440 627 L N 0.623 121.909 121.223 0.105 0.000 2.027 627 L HA -0.125 4.215 4.340 0.000 0.000 0.206 627 L C 1.922 178.857 176.870 0.108 0.000 1.074 627 L CA 2.297 57.182 54.840 0.074 0.000 0.745 627 L CB -1.169 40.878 42.059 -0.020 0.000 0.898 627 L HN 0.442 nan 8.230 nan 0.000 0.433 628 T N -4.742 109.894 114.554 0.138 0.000 3.035 628 T HA -0.176 4.174 4.350 0.000 0.000 0.268 628 T C 1.855 176.725 174.700 0.283 0.000 1.109 628 T CA 1.311 63.541 62.100 0.216 0.000 1.119 628 T CB -0.706 68.294 68.868 0.221 0.000 0.900 628 T HN 0.603 nan 8.240 nan 0.000 0.503 629 H N -0.195 118.939 119.070 0.108 0.000 2.431 629 H HA 0.210 4.766 4.556 0.000 0.000 0.295 629 H C 2.150 177.492 175.328 0.024 0.000 1.038 629 H CA 0.395 56.489 56.048 0.077 0.000 1.360 629 H CB 0.050 29.851 29.762 0.064 0.000 1.433 629 H HN 0.253 nan 8.280 nan 0.000 0.536 630 L N 0.968 122.212 121.223 0.036 0.000 2.083 630 L HA -0.117 4.223 4.340 0.000 0.000 0.209 630 L C 1.641 178.498 176.870 -0.023 0.000 1.083 630 L CA 1.486 56.288 54.840 -0.064 0.000 0.752 630 L CB -0.244 41.798 42.059 -0.028 0.000 0.899 630 L HN 0.332 nan 8.230 nan 0.000 0.433 631 L N -1.598 119.643 121.223 0.031 0.000 2.585 631 L HA 0.064 4.404 4.340 0.000 0.000 0.226 631 L C 2.264 179.105 176.870 -0.049 0.000 1.113 631 L CA 0.239 55.091 54.840 0.020 0.000 0.876 631 L CB -0.307 41.813 42.059 0.102 0.000 1.072 631 L HN 0.344 nan 8.230 nan 0.000 0.468 632 M N 1.993 121.523 119.600 -0.116 0.000 2.186 632 M HA -0.236 4.244 4.480 0.000 0.000 0.249 632 M C -0.764 175.274 176.300 -0.436 0.000 1.081 632 M CA 2.480 57.458 55.300 -0.535 0.000 1.072 632 M CB -0.870 31.456 32.600 -0.458 0.000 1.318 632 M HN 0.017 nan 8.290 nan 0.000 0.405 633 P HA 0.033 nan 4.420 nan 0.000 0.237 633 P C 0.280 177.533 177.300 -0.078 0.000 1.178 633 P CA 1.062 64.085 63.100 -0.129 0.000 0.766 633 P CB 0.101 31.757 31.700 -0.073 0.000 0.876 634 S N -0.662 115.000 115.700 -0.064 0.000 2.602 634 S HA 0.316 4.786 4.470 0.000 0.000 0.240 634 S C 1.119 175.734 174.600 0.024 0.000 0.992 634 S CA -0.243 57.944 58.200 -0.021 0.000 0.971 634 S CB -0.096 63.082 63.200 -0.036 0.000 0.855 634 S HN 0.129 nan 8.310 nan 0.000 0.481 635 L N 0.208 121.449 121.223 0.029 0.000 3.086 635 L HA 0.339 4.679 4.340 0.000 0.000 0.274 635 L C 1.512 178.464 176.870 0.137 0.000 1.184 635 L CA -0.274 54.645 54.840 0.132 0.000 1.002 635 L CB -0.101 42.110 42.059 0.254 0.000 1.383 635 L HN 0.322 nan 8.230 nan 0.000 0.582 636 G N 0.123 108.953 108.800 0.051 0.000 2.443 636 G HA2 0.194 4.154 3.960 0.000 0.000 0.286 636 G HA3 0.194 4.154 3.960 0.000 0.000 0.286 636 G C 1.076 176.029 174.900 0.090 0.000 1.393 636 G CA 0.350 45.491 45.100 0.069 0.000 1.080 636 G HN 0.204 nan 8.290 nan 0.000 0.566 637 G N 0.064 108.911 108.800 0.078 0.000 2.637 637 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 637 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 637 G C 1.442 176.393 174.900 0.085 0.000 1.289 637 G CA 0.959 46.103 45.100 0.074 0.000 0.816 637 G HN 0.520 nan 8.290 nan 0.000 0.580 638 N N 1.392 120.159 118.700 0.111 0.000 2.573 638 N HA -0.020 4.720 4.740 0.000 0.000 0.187 638 N C 0.914 176.550 175.510 0.210 0.000 1.107 638 N CA 0.595 53.760 53.050 0.192 0.000 0.918 638 N CB -0.148 38.523 38.487 0.306 0.000 0.966 638 N HN 0.315 nan 8.380 nan 0.000 0.448 639 S N 0.743 116.524 115.700 0.135 0.000 2.572 639 S HA 0.274 4.744 4.470 0.000 0.000 0.279 639 S C 0.240 174.876 174.600 0.060 0.000 1.341 639 S CA -0.338 57.925 58.200 0.105 0.000 1.043 639 S CB 1.028 64.268 63.200 0.067 0.000 0.887 639 S HN 0.033 nan 8.310 nan 0.000 0.516 640 K N 1.131 121.551 120.400 0.033 0.000 2.207 640 K HA 0.650 4.970 4.320 0.000 0.000 0.255 640 K C -0.634 175.969 176.600 0.006 0.000 0.941 640 K CA -0.349 55.938 56.287 0.001 0.000 0.825 640 K CB 1.919 34.400 32.500 -0.031 0.000 1.119 640 K HN 0.585 nan 8.250 nan 0.000 0.430 641 T N 2.248 116.810 114.554 0.014 0.000 2.886 641 T HA 0.520 4.870 4.350 0.000 0.000 0.292 641 T C -1.297 173.419 174.700 0.027 0.000 1.012 641 T CA -0.695 61.426 62.100 0.036 0.000 0.982 641 T CB 0.920 69.861 68.868 0.121 0.000 1.018 641 T HN 0.101 nan 8.240 nan 0.000 0.451 642 L N 3.140 124.389 121.223 0.042 0.000 2.346 642 L HA 0.783 5.123 4.340 0.000 0.000 0.276 642 L C -0.611 176.338 176.870 0.131 0.000 1.006 642 L CA -0.670 54.191 54.840 0.034 0.000 0.817 642 L CB 1.777 43.881 42.059 0.075 0.000 1.272 642 L HN 0.691 nan 8.230 nan 0.000 0.421 643 M N 4.392 124.009 119.600 0.029 0.000 2.151 643 M HA 0.545 5.025 4.480 0.000 0.000 0.290 643 M C -1.945 174.363 176.300 0.014 0.000 0.965 643 M CA -0.038 55.365 55.300 0.173 0.000 0.930 643 M CB 1.113 33.810 32.600 0.162 0.000 1.560 643 M HN 0.229 nan 8.290 nan 0.000 0.438 644 F N 5.845 125.937 119.950 0.237 0.000 2.405 644 F HA 0.506 5.033 4.527 0.000 0.000 0.355 644 F C -0.131 175.758 175.800 0.148 0.000 1.121 644 F CA -0.570 57.536 58.000 0.177 0.000 1.112 644 F CB 0.869 39.929 39.000 0.100 0.000 1.126 644 F HN 0.387 nan 8.300 nan 0.000 0.481 645 I N 4.387 125.092 120.570 0.225 0.000 2.282 645 I HA 0.172 4.342 4.170 0.000 0.000 0.290 645 I C -0.505 175.695 176.117 0.137 0.000 1.090 645 I CA -0.853 60.556 61.300 0.183 0.000 1.231 645 I CB -0.233 37.835 38.000 0.114 0.000 1.434 645 I HN 0.481 nan 8.210 nan 0.000 0.487 646 N N 5.532 124.338 118.700 0.177 0.000 2.524 646 N HA 0.640 5.380 4.740 0.000 0.000 0.283 646 N C -0.263 175.291 175.510 0.074 0.000 1.142 646 N CA -0.507 52.594 53.050 0.085 0.000 0.984 646 N CB 1.802 40.333 38.487 0.074 0.000 1.155 646 N HN 0.375 nan 8.380 nan 0.000 0.467 647 V N -2.425 117.499 119.914 0.017 0.000 3.114 647 V HA 0.686 4.806 4.120 0.000 0.000 0.308 647 V C -0.518 175.595 176.094 0.031 0.000 1.168 647 V CA -1.081 61.248 62.300 0.049 0.000 1.015 647 V CB 1.902 33.759 31.823 0.056 0.000 1.050 647 V HN 0.596 nan 8.190 nan 0.000 0.433 648 S N 3.015 118.771 115.700 0.093 0.000 2.480 648 S HA 0.509 4.979 4.470 0.000 0.000 0.286 648 S C -2.281 172.369 174.600 0.084 0.000 1.180 648 S CA -1.029 57.183 58.200 0.020 0.000 1.075 648 S CB 1.455 64.742 63.200 0.145 0.000 0.996 648 S HN 0.845 nan 8.310 nan 0.000 0.487 649 P HA 0.234 nan 4.420 nan 0.000 0.237 649 P C -1.033 176.162 177.300 -0.175 0.000 1.723 649 P CA 0.088 63.310 63.100 0.204 0.000 0.882 649 P CB -0.747 31.046 31.700 0.155 0.000 1.810 650 F N -0.906 119.179 119.950 0.225 0.000 2.576 650 F HA 0.309 4.836 4.527 0.000 0.000 0.313 650 F C 1.816 177.682 175.800 0.110 0.000 1.078 650 F CA -1.129 56.944 58.000 0.121 0.000 0.921 650 F CB 1.849 40.917 39.000 0.114 0.000 1.232 650 F HN -0.201 nan 8.300 nan 0.000 0.459 651 Q N 1.806 121.773 119.800 0.278 0.000 2.061 651 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 651 Q C 1.813 177.939 176.000 0.210 0.000 0.984 651 Q CA 2.633 58.543 55.803 0.179 0.000 0.846 651 Q CB -0.264 28.513 28.738 0.066 0.000 0.902 651 Q HN 0.736 nan 8.270 nan 0.000 0.421 652 D N -0.942 119.559 120.400 0.168 0.000 2.149 652 D HA -0.181 4.459 4.640 0.000 0.000 0.198 652 D C 1.741 178.154 176.300 0.188 0.000 0.990 652 D CA 1.524 55.607 54.000 0.139 0.000 0.839 652 D CB -0.800 40.046 40.800 0.076 0.000 0.948 652 D HN 0.416 nan 8.370 nan 0.000 0.460 653 C N 0.108 119.550 119.300 0.236 0.000 2.457 653 C HA 0.005 4.465 4.460 0.000 0.000 0.278 653 C C 2.284 177.398 174.990 0.206 0.000 1.309 653 C CA -0.156 58.991 59.018 0.215 0.000 1.735 653 C CB -1.633 26.260 27.740 0.256 0.000 1.992 653 C HN 0.294 nan 8.230 nan 0.000 0.493 654 F N 2.275 122.296 119.950 0.119 0.000 2.222 654 F HA -0.464 4.063 4.527 0.000 0.000 0.281 654 F C 2.470 178.333 175.800 0.106 0.000 1.130 654 F CA 2.700 60.753 58.000 0.088 0.000 1.368 654 F CB -0.866 38.158 39.000 0.040 0.000 0.890 654 F HN 0.312 nan 8.300 nan 0.000 0.524 655 Q N -0.690 119.252 119.800 0.238 0.000 2.248 655 Q HA -0.236 4.104 4.340 0.000 0.000 0.208 655 Q C 2.070 178.060 176.000 -0.017 0.000 0.984 655 Q CA 1.610 57.473 55.803 0.100 0.000 0.875 655 Q CB -0.285 28.605 28.738 0.254 0.000 0.910 655 Q HN 0.584 nan 8.270 nan 0.000 0.433 656 E N 0.072 120.283 120.200 0.019 0.000 2.021 656 E HA -0.057 4.293 4.350 0.000 0.000 0.189 656 E C 2.200 178.805 176.600 0.009 0.000 0.980 656 E CA 0.744 57.163 56.400 0.032 0.000 0.803 656 E CB -0.206 29.532 29.700 0.063 0.000 0.766 656 E HN 0.143 nan 8.360 nan 0.000 0.449 657 S N 1.074 116.781 115.700 0.012 0.000 2.389 657 S HA -0.213 4.257 4.470 0.000 0.000 0.231 657 S C 2.232 176.815 174.600 -0.028 0.000 1.052 657 S CA 1.782 60.006 58.200 0.040 0.000 1.053 657 S CB -0.663 62.610 63.200 0.122 0.000 0.886 657 S HN 0.348 nan 8.310 nan 0.000 0.456 658 V N 0.336 120.162 119.914 -0.148 0.000 2.490 658 V HA -0.130 3.990 4.120 0.000 0.000 0.250 658 V C 1.819 177.898 176.094 -0.024 0.000 1.061 658 V CA 1.712 63.975 62.300 -0.062 0.000 1.064 658 V CB -0.630 31.105 31.823 -0.148 0.000 0.670 658 V HN 0.351 nan 8.190 nan 0.000 0.461 659 K N 0.945 121.341 120.400 -0.006 0.000 2.001 659 K HA -0.059 4.261 4.320 0.000 0.000 0.208 659 K C 2.499 179.130 176.600 0.052 0.000 1.048 659 K CA 1.709 58.020 56.287 0.040 0.000 0.932 659 K CB -0.456 32.078 32.500 0.057 0.000 0.715 659 K HN 0.548 nan 8.250 nan 0.000 0.437 660 S N 1.820 117.568 115.700 0.079 0.000 2.369 660 S HA -0.184 4.286 4.470 0.000 0.000 0.225 660 S C 1.945 176.553 174.600 0.013 0.000 1.043 660 S CA 1.503 59.796 58.200 0.156 0.000 1.074 660 S CB -0.495 62.819 63.200 0.191 0.000 0.962 660 S HN 0.203 nan 8.310 nan 0.000 0.433 661 L N 0.796 121.906 121.223 -0.187 0.000 2.191 661 L HA -0.044 4.296 4.340 0.000 0.000 0.212 661 L C 2.594 179.097 176.870 -0.611 0.000 1.103 661 L CA 0.974 55.472 54.840 -0.570 0.000 0.769 661 L CB -0.547 40.695 42.059 -1.361 0.000 0.908 661 L HN 0.219 nan 8.230 nan 0.000 0.438 662 R N -0.554 119.781 120.500 -0.276 0.000 2.193 662 R HA -0.173 4.167 4.340 0.000 0.000 0.229 662 R C 2.204 178.496 176.300 -0.012 0.000 1.110 662 R CA 1.268 57.353 56.100 -0.024 0.000 0.988 662 R CB -0.314 30.041 30.300 0.091 0.000 0.871 662 R HN 0.261 nan 8.270 nan 0.000 0.458 663 F N 1.156 121.013 119.950 -0.154 0.000 2.163 663 F HA -0.019 4.508 4.527 0.000 0.000 0.297 663 F C 2.178 177.866 175.800 -0.187 0.000 1.094 663 F CA 1.000 58.903 58.000 -0.162 0.000 1.290 663 F CB -0.340 38.518 39.000 -0.237 0.000 1.017 663 F HN -0.078 nan 8.300 nan 0.000 0.483 664 A N 0.367 122.962 122.820 -0.375 0.000 1.930 664 A HA 0.034 4.354 4.320 0.000 0.000 0.217 664 A C 2.378 179.702 177.584 -0.433 0.000 1.175 664 A CA 1.519 53.281 52.037 -0.460 0.000 0.627 664 A CB -1.465 17.339 19.000 -0.326 0.000 0.815 664 A HN 0.455 nan 8.150 nan 0.000 0.443 665 A N 0.229 122.886 122.820 -0.272 0.000 2.014 665 A HA -0.005 4.315 4.320 0.000 0.000 0.218 665 A C 2.304 179.803 177.584 -0.142 0.000 1.163 665 A CA 1.878 53.854 52.037 -0.103 0.000 0.652 665 A CB -0.692 18.413 19.000 0.174 0.000 0.808 665 A HN 0.937 nan 8.150 nan 0.000 0.449 666 S N -1.106 114.477 115.700 -0.196 0.000 2.603 666 S HA 0.108 4.578 4.470 0.000 0.000 0.220 666 S C 1.411 175.846 174.600 -0.275 0.000 0.967 666 S CA 0.746 58.838 58.200 -0.179 0.000 0.920 666 S CB -0.111 63.026 63.200 -0.105 0.000 0.773 666 S HN 0.174 nan 8.310 nan 0.000 0.529 667 V N 3.573 123.247 119.914 -0.399 0.000 2.326 667 V HA -0.098 4.022 4.120 0.000 0.000 0.237 667 V C 2.392 178.339 176.094 -0.246 0.000 1.044 667 V CA 1.780 63.848 62.300 -0.387 0.000 1.035 667 V CB -1.015 30.501 31.823 -0.511 0.000 0.675 667 V HN 0.638 nan 8.190 nan 0.000 0.470 668 N N 0.530 119.088 118.700 -0.236 0.000 2.364 668 N HA -0.137 4.603 4.740 0.000 0.000 0.183 668 N C 1.570 177.002 175.510 -0.131 0.000 1.022 668 N CA 1.481 54.428 53.050 -0.171 0.000 0.883 668 N CB -0.705 37.681 38.487 -0.169 0.000 0.965 668 N HN 0.324 nan 8.380 nan 0.000 0.438 669 S N -0.813 114.808 115.700 -0.131 0.000 2.447 669 S HA -0.066 4.404 4.470 0.000 0.000 0.233 669 S C 1.849 176.399 174.600 -0.083 0.000 1.006 669 S CA 0.748 58.893 58.200 -0.092 0.000 0.957 669 S CB -0.404 62.748 63.200 -0.079 0.000 0.773 669 S HN 0.698 nan 8.310 nan 0.000 0.507 670 C N 1.446 120.685 119.300 -0.102 0.000 2.480 670 C HA 0.370 4.830 4.460 0.000 0.000 0.304 670 C C 1.731 176.674 174.990 -0.078 0.000 1.399 670 C CA 0.857 59.825 59.018 -0.084 0.000 1.900 670 C CB -1.189 26.496 27.740 -0.093 0.000 2.194 670 C HN 0.541 nan 8.230 nan 0.000 0.550 671 K N 0.000 120.342 120.400 -0.097 0.000 2.780 671 K HA 0.000 4.320 4.320 0.000 0.000 0.191 671 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 671 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 671 K HN 0.000 nan 8.250 nan 0.000 0.543