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 3n5v_1_B DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXV DATA SEQUENCE RTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVWKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.099 176.300 -0.336 0.000 0.893 299 R CA 0.000 55.783 56.100 -0.528 0.000 0.921 299 R CB 0.000 30.186 30.300 -0.191 0.000 0.687 300 F N 4.497 124.496 119.950 0.081 0.000 2.422 300 F HA 0.575 5.104 4.527 0.004 0.000 0.333 300 F C 0.300 176.140 175.800 0.066 0.000 1.095 300 F CA -0.988 57.070 58.000 0.097 0.000 1.038 300 F CB 1.388 40.419 39.000 0.052 0.000 1.156 300 F HN 0.073 nan 8.300 nan 0.000 0.483 301 L N 3.280 124.640 121.223 0.229 0.000 2.385 301 L HA 0.476 4.819 4.340 0.004 0.000 0.273 301 L C -0.708 176.227 176.870 0.109 0.000 0.990 301 L CA -0.893 53.985 54.840 0.063 0.000 0.821 301 L CB 2.287 44.243 42.059 -0.172 0.000 1.279 301 L HN 0.629 nan 8.230 nan 0.000 0.412 302 K N 2.893 123.339 120.400 0.076 0.000 2.159 302 K HA 0.668 4.990 4.320 0.004 0.000 0.266 302 K C -0.930 175.699 176.600 0.048 0.000 0.975 302 K CA -0.707 55.617 56.287 0.062 0.000 0.865 302 K CB 2.541 35.060 32.500 0.032 0.000 1.087 302 K HN 0.373 nan 8.250 nan 0.000 0.446 303 V N -0.706 119.222 119.914 0.024 0.000 2.680 303 V HA 0.570 4.692 4.120 0.004 0.000 0.309 303 V C -0.678 175.378 176.094 -0.064 0.000 1.052 303 V CA -1.016 61.291 62.300 0.012 0.000 0.908 303 V CB 1.647 33.492 31.823 0.037 0.000 1.001 303 V HN 0.765 nan 8.190 nan 0.000 0.431 304 K N 2.865 123.232 120.400 -0.054 0.000 2.316 304 K HA 0.453 4.776 4.320 0.004 0.000 0.251 304 K C -0.978 175.543 176.600 -0.131 0.000 0.934 304 K CA -0.695 55.472 56.287 -0.201 0.000 0.802 304 K CB 1.885 34.121 32.500 -0.440 0.000 1.171 304 K HN 0.885 nan 8.250 nan 0.000 0.426 305 N N 3.798 122.410 118.700 -0.147 0.000 2.437 305 N HA 0.105 4.847 4.740 0.004 0.000 0.259 305 N C -0.319 175.166 175.510 -0.043 0.000 0.983 305 N CA -0.304 52.753 53.050 0.012 0.000 0.937 305 N CB 0.498 39.006 38.487 0.035 0.000 1.122 305 N HN 0.669 nan 8.380 nan 0.000 0.499 306 W N 2.128 123.507 121.300 0.132 0.000 2.937 306 W HA 0.093 4.755 4.660 0.003 0.000 0.245 306 W C 1.817 178.386 176.519 0.083 0.000 1.306 306 W CA -0.127 57.292 57.345 0.123 0.000 1.470 306 W CB 0.459 30.024 29.460 0.176 0.000 1.132 306 W HN 0.651 nan 8.180 nan 0.000 0.675 307 E N -0.721 119.594 120.200 0.192 0.000 2.201 307 E HA -0.060 4.293 4.350 0.004 0.000 0.193 307 E C 2.131 178.731 176.600 -0.000 0.000 0.957 307 E CA 1.636 58.040 56.400 0.006 0.000 0.858 307 E CB 0.052 29.644 29.700 -0.180 0.000 0.816 307 E HN 0.072 nan 8.360 nan 0.000 0.475 308 T N -3.007 111.548 114.554 0.000 0.000 3.040 308 T HA 0.181 4.534 4.350 0.004 0.000 0.266 308 T C 0.123 174.790 174.700 -0.056 0.000 1.005 308 T CA 0.318 62.404 62.100 -0.024 0.000 0.906 308 T CB 0.219 69.077 68.868 -0.018 0.000 1.082 308 T HN -0.034 nan 8.240 nan 0.000 0.531 309 D N 0.264 120.609 120.400 -0.092 0.000 3.006 309 D HA -0.136 4.507 4.640 0.004 0.000 0.208 309 D C 0.060 176.267 176.300 -0.154 0.000 1.116 309 D CA 0.778 54.684 54.000 -0.156 0.000 0.998 309 D CB -1.942 38.784 40.800 -0.123 0.000 1.124 309 D HN 0.494 nan 8.370 nan 0.000 0.413 310 V N 0.934 120.776 119.914 -0.119 0.000 2.557 310 V HA 0.062 4.185 4.120 0.004 0.000 0.301 310 V C 1.012 177.016 176.094 -0.151 0.000 1.026 310 V CA 0.155 62.384 62.300 -0.118 0.000 1.137 310 V CB 1.267 33.031 31.823 -0.098 0.000 0.917 310 V HN -0.040 nan 8.190 nan 0.000 0.484 311 V N 7.099 126.928 119.914 -0.143 0.000 2.483 311 V HA 0.542 4.665 4.120 0.004 0.000 0.295 311 V C -0.005 176.006 176.094 -0.140 0.000 1.035 311 V CA -0.466 61.748 62.300 -0.143 0.000 0.896 311 V CB 1.714 33.465 31.823 -0.120 0.000 0.986 311 V HN 0.646 nan 8.190 nan 0.000 0.447 312 L N 3.116 124.237 121.223 -0.170 0.000 2.323 312 L HA 0.697 5.039 4.340 0.004 0.000 0.265 312 L C -0.253 176.623 176.870 0.010 0.000 1.012 312 L CA -0.488 54.239 54.840 -0.188 0.000 0.820 312 L CB 2.660 44.347 42.059 -0.621 0.000 1.334 312 L HN 0.520 nan 8.230 nan 0.000 0.427 313 T N -0.090 114.572 114.554 0.179 0.000 2.815 313 T HA 0.198 4.551 4.350 0.004 0.000 0.289 313 T C -0.920 173.981 174.700 0.334 0.000 1.000 313 T CA -0.464 61.768 62.100 0.220 0.000 0.958 313 T CB 1.156 70.064 68.868 0.068 0.000 0.944 313 T HN 0.432 nan 8.240 nan 0.000 0.442 314 D N 2.575 123.175 120.400 0.334 0.000 2.280 314 D HA 0.192 4.835 4.640 0.004 0.000 0.243 314 D C 0.846 177.315 176.300 0.282 0.000 1.129 314 D CA -0.239 53.887 54.000 0.210 0.000 0.848 314 D CB 1.481 42.403 40.800 0.204 0.000 1.107 314 D HN 0.617 nan 8.370 nan 0.000 0.471 315 T N 1.057 115.703 114.554 0.153 0.000 2.985 315 T HA -0.025 4.328 4.350 0.004 0.000 0.254 315 T C 1.788 176.416 174.700 -0.121 0.000 1.021 315 T CA -0.284 61.873 62.100 0.095 0.000 0.957 315 T CB 0.181 69.125 68.868 0.126 0.000 1.047 315 T HN 0.250 nan 8.240 nan 0.000 0.511 316 L N 3.064 124.242 121.223 -0.076 0.000 2.201 316 L HA -0.038 4.304 4.340 0.004 0.000 0.212 316 L C 2.562 179.281 176.870 -0.252 0.000 1.105 316 L CA 1.709 56.487 54.840 -0.104 0.000 0.775 316 L CB -0.842 41.214 42.059 -0.005 0.000 0.913 316 L HN 0.559 nan 8.230 nan 0.000 0.440 317 H N -1.133 117.599 119.070 -0.563 0.000 2.518 317 H HA -0.148 4.410 4.556 0.005 0.000 0.292 317 H C 1.928 176.982 175.328 -0.456 0.000 1.068 317 H CA 1.389 56.797 56.048 -1.067 0.000 1.275 317 H CB -0.763 28.315 29.762 -1.140 0.000 1.375 317 H HN 0.430 nan 8.280 nan 0.000 0.563 318 L N 0.451 121.133 121.223 -0.901 0.000 2.265 318 L HA -0.109 4.234 4.340 0.004 0.000 0.215 318 L C 1.784 178.495 176.870 -0.264 0.000 1.117 318 L CA 1.029 55.542 54.840 -0.545 0.000 0.782 318 L CB -0.221 41.564 42.059 -0.458 0.000 0.914 318 L HN 0.095 nan 8.230 nan 0.000 0.441 319 K N -0.169 120.113 120.400 -0.197 0.000 2.476 319 K HA 0.136 4.459 4.320 0.004 0.000 0.196 319 K C 0.574 177.156 176.600 -0.030 0.000 1.025 319 K CA 0.053 56.290 56.287 -0.083 0.000 1.138 319 K CB 0.265 32.739 32.500 -0.043 0.000 0.860 319 K HN 0.012 nan 8.250 nan 0.000 0.515 320 S N 0.876 116.546 115.700 -0.051 0.000 2.545 320 S HA 0.163 4.636 4.470 0.004 0.000 0.275 320 S C 1.023 175.638 174.600 0.025 0.000 1.299 320 S CA -0.233 57.986 58.200 0.033 0.000 1.048 320 S CB 0.709 63.933 63.200 0.040 0.000 0.938 320 S HN 0.421 nan 8.310 nan 0.000 0.496 321 T N 4.207 118.788 114.554 0.046 0.000 3.480 321 T HA 0.315 4.667 4.350 0.004 0.000 0.229 321 T C 0.669 175.387 174.700 0.029 0.000 0.944 321 T CA -0.339 61.779 62.100 0.030 0.000 1.388 321 T CB -0.769 68.117 68.868 0.030 0.000 1.180 321 T HN 0.513 nan 8.240 nan 0.000 0.414 322 L N 2.173 123.413 121.223 0.030 0.000 2.492 322 L HA 0.279 4.622 4.340 0.004 0.000 0.280 322 L C 0.595 177.479 176.870 0.023 0.000 1.240 322 L CA -0.407 54.444 54.840 0.019 0.000 0.831 322 L CB -0.231 41.833 42.059 0.008 0.000 1.100 322 L HN 0.300 nan 8.230 nan 0.000 0.505 323 E N -0.193 120.015 120.200 0.014 0.000 2.409 323 E HA 0.005 4.358 4.350 0.004 0.000 0.257 323 E C 0.859 177.466 176.600 0.013 0.000 1.150 323 E CA 0.591 57.000 56.400 0.015 0.000 0.942 323 E CB 0.651 30.356 29.700 0.009 0.000 0.979 323 E HN 0.774 nan 8.360 nan 0.000 0.447 324 T N -2.008 112.556 114.554 0.017 0.000 3.040 324 T HA 0.254 4.607 4.350 0.004 0.000 0.252 324 T C 1.429 176.129 174.700 0.001 0.000 1.064 324 T CA 0.322 62.429 62.100 0.012 0.000 1.110 324 T CB 0.299 69.184 68.868 0.029 0.000 0.921 324 T HN 0.734 nan 8.240 nan 0.000 0.480 325 G N 0.568 109.372 108.800 0.006 0.000 2.308 325 G HA2 -0.250 3.713 3.960 0.004 0.000 0.221 325 G HA3 -0.250 3.713 3.960 0.004 0.000 0.221 325 G C 0.389 175.299 174.900 0.016 0.000 1.032 325 G CA -0.221 44.885 45.100 0.009 0.000 0.623 325 G HN 0.749 nan 8.290 nan 0.000 0.506 326 C N 2.090 121.400 119.300 0.016 0.000 2.656 326 C HA 0.748 5.210 4.460 0.004 0.000 0.391 326 C C 1.237 176.236 174.990 0.015 0.000 1.300 326 C CA 0.823 59.851 59.018 0.017 0.000 2.302 326 C CB 0.698 28.447 27.740 0.015 0.000 2.655 326 C HN 1.041 nan 8.230 nan 0.000 0.656 327 T N -1.166 113.397 114.554 0.014 0.000 2.742 327 T HA 0.389 4.742 4.350 0.004 0.000 0.282 327 T C 0.384 175.064 174.700 -0.033 0.000 1.025 327 T CA -0.534 61.569 62.100 0.005 0.000 1.020 327 T CB 0.924 69.814 68.868 0.037 0.000 1.317 327 T HN 0.535 nan 8.240 nan 0.000 0.538 328 E N -0.475 119.667 120.200 -0.096 0.000 2.268 328 E HA 0.002 4.355 4.350 0.004 0.000 0.195 328 E C 1.175 177.593 176.600 -0.304 0.000 0.995 328 E CA 1.286 57.548 56.400 -0.228 0.000 0.836 328 E CB -0.279 29.215 29.700 -0.344 0.000 0.763 328 E HN 0.766 nan 8.360 nan 0.000 0.491 329 H N -1.440 117.630 119.070 0.000 0.000 2.827 329 H HA 0.435 4.993 4.556 0.004 0.000 0.269 329 H C -0.341 174.987 175.328 -0.000 0.000 1.031 329 H CA -0.218 55.829 56.048 -0.000 0.000 1.202 329 H CB 1.181 30.943 29.762 0.001 0.000 1.511 329 H HN -0.021 nan 8.280 nan 0.000 0.517 330 I N 0.386 121.009 120.570 0.088 0.000 2.680 330 I HA 0.214 4.387 4.170 0.004 0.000 0.291 330 I C -1.491 174.643 176.117 0.030 0.000 1.244 330 I CA -0.833 60.501 61.300 0.057 0.000 1.042 330 I CB 1.479 39.515 38.000 0.060 0.000 1.277 330 I HN 0.080 nan 8.210 nan 0.000 0.423 331 C N 8.036 127.349 119.300 0.021 0.000 2.295 331 C HA 0.539 5.002 4.460 0.004 0.000 0.331 331 C C 0.840 175.843 174.990 0.022 0.000 1.280 331 C CA -0.569 58.457 59.018 0.014 0.000 1.746 331 C CB 0.680 28.421 27.740 0.001 0.000 2.328 331 C HN 0.811 nan 8.230 nan 0.000 0.521 332 M N 4.789 124.404 119.600 0.026 0.000 2.475 332 M HA 0.184 4.667 4.480 0.004 0.000 0.283 332 M C 1.855 178.181 176.300 0.043 0.000 1.165 332 M CA 0.218 55.538 55.300 0.033 0.000 0.976 332 M CB -0.600 32.017 32.600 0.028 0.000 1.428 332 M HN 1.018 nan 8.290 nan 0.000 0.495 333 G N 1.571 110.397 108.800 0.043 0.000 2.507 333 G HA2 -0.244 3.719 3.960 0.004 0.000 0.221 333 G HA3 -0.244 3.719 3.960 0.004 0.000 0.221 333 G C 1.452 176.415 174.900 0.106 0.000 1.119 333 G CA 1.624 46.762 45.100 0.063 0.000 0.751 333 G HN 0.589 nan 8.290 nan 0.000 0.574 334 S N -0.346 115.415 115.700 0.101 0.000 2.557 334 S HA 0.372 4.844 4.470 0.004 0.000 0.223 334 S C 0.675 175.359 174.600 0.139 0.000 0.969 334 S CA -0.660 57.622 58.200 0.137 0.000 0.927 334 S CB 0.086 63.348 63.200 0.104 0.000 0.806 334 S HN 0.077 nan 8.310 nan 0.000 0.489 335 I N 2.502 123.139 120.570 0.111 0.000 2.471 335 I HA 0.187 4.360 4.170 0.004 0.000 0.286 335 I C 1.403 177.602 176.117 0.137 0.000 1.079 335 I CA -0.025 61.338 61.300 0.105 0.000 1.398 335 I CB 0.601 38.642 38.000 0.067 0.000 1.403 335 I HN 0.329 nan 8.210 nan 0.000 0.530 336 M N 7.320 127.029 119.600 0.181 0.000 2.064 336 M HA -0.031 4.452 4.480 0.004 0.000 0.260 336 M C 0.443 176.853 176.300 0.183 0.000 1.073 336 M CA 2.026 57.486 55.300 0.267 0.000 1.124 336 M CB 0.162 32.939 32.600 0.295 0.000 1.326 336 M HN 0.493 nan 8.290 nan 0.000 0.410 337 L N 1.269 122.586 121.223 0.157 0.000 2.435 337 L HA 0.484 4.827 4.340 0.004 0.000 0.253 337 L C -2.223 174.669 176.870 0.037 0.000 1.087 337 L CA -1.728 53.177 54.840 0.108 0.000 0.950 337 L CB -0.675 41.533 42.059 0.248 0.000 1.304 337 L HN 0.156 nan 8.230 nan 0.000 0.453 349 R N 3.368 123.872 120.500 0.007 0.000 2.457 349 R HA 0.699 5.042 4.340 0.004 0.000 0.284 349 R C 0.004 176.319 176.300 0.026 0.000 1.024 349 R CA -0.280 55.830 56.100 0.017 0.000 1.025 349 R CB 1.741 32.053 30.300 0.019 0.000 1.063 349 R HN 0.844 nan 8.270 nan 0.000 0.493 350 T N 1.765 116.337 114.554 0.030 0.000 2.849 350 T HA 0.109 4.461 4.350 0.004 0.000 0.284 350 T C 1.275 176.004 174.700 0.049 0.000 1.004 350 T CA -0.648 61.472 62.100 0.034 0.000 1.021 350 T CB 1.111 69.996 68.868 0.029 0.000 1.013 350 T HN 0.427 nan 8.240 nan 0.000 0.527 351 K N 0.739 121.167 120.400 0.048 0.000 2.044 351 K HA -0.221 4.101 4.320 0.004 0.000 0.210 351 K C 2.005 178.647 176.600 0.071 0.000 1.049 351 K CA 1.975 58.299 56.287 0.060 0.000 0.927 351 K CB -0.258 32.264 32.500 0.035 0.000 0.713 351 K HN 0.730 nan 8.250 nan 0.000 0.443 352 D N 1.193 121.623 120.400 0.050 0.000 2.160 352 D HA -0.259 4.384 4.640 0.004 0.000 0.189 352 D C 2.036 178.379 176.300 0.071 0.000 1.003 352 D CA 2.304 56.334 54.000 0.051 0.000 0.846 352 D CB -0.049 40.771 40.800 0.034 0.000 0.949 352 D HN 0.379 nan 8.370 nan 0.000 0.446 353 Q N -0.711 119.127 119.800 0.063 0.000 2.331 353 Q HA -0.049 4.293 4.340 0.004 0.000 0.203 353 Q C 2.324 178.371 176.000 0.078 0.000 0.944 353 Q CA 0.392 56.232 55.803 0.062 0.000 0.892 353 Q CB -0.311 28.453 28.738 0.044 0.000 0.983 353 Q HN 0.384 nan 8.270 nan 0.000 0.482 354 L N 0.514 121.797 121.223 0.099 0.000 2.056 354 L HA -0.040 4.303 4.340 0.004 0.000 0.207 354 L C 2.128 179.077 176.870 0.132 0.000 1.078 354 L CA 1.538 56.452 54.840 0.122 0.000 0.749 354 L CB -0.737 41.411 42.059 0.147 0.000 0.901 354 L HN 0.174 nan 8.230 nan 0.000 0.433 355 F N 1.318 121.276 119.950 0.013 0.000 2.134 355 F HA -0.058 4.472 4.527 0.004 0.000 0.299 355 F C -0.520 175.279 175.800 -0.001 0.000 1.097 355 F CA 1.311 59.298 58.000 -0.020 0.000 1.264 355 F CB -1.519 37.458 39.000 -0.039 0.000 1.001 355 F HN 0.164 nan 8.300 nan 0.000 0.479 356 P HA -0.203 nan 4.420 nan 0.000 0.216 356 P C 2.070 179.322 177.300 -0.080 0.000 1.150 356 P CA 1.767 64.840 63.100 -0.046 0.000 0.843 356 P CB -0.246 31.478 31.700 0.039 0.000 0.787 357 L N -0.827 120.379 121.223 -0.028 0.000 2.056 357 L HA -0.127 4.215 4.340 0.004 0.000 0.207 357 L C 2.744 179.627 176.870 0.022 0.000 1.078 357 L CA 1.534 56.384 54.840 0.017 0.000 0.749 357 L CB -1.307 40.779 42.059 0.045 0.000 0.901 357 L HN -0.065 nan 8.230 nan 0.000 0.433 358 A N 0.277 123.050 122.820 -0.078 0.000 1.865 358 A HA -0.272 4.050 4.320 0.004 0.000 0.217 358 A C 2.398 179.870 177.584 -0.187 0.000 1.191 358 A CA 2.090 54.048 52.037 -0.131 0.000 0.623 358 A CB -0.516 18.184 19.000 -0.500 0.000 0.826 358 A HN 0.304 nan 8.150 nan 0.000 0.444 359 K N -0.226 119.892 120.400 -0.470 0.000 2.020 359 K HA -0.234 4.088 4.320 0.004 0.000 0.212 359 K C 2.014 178.572 176.600 -0.069 0.000 1.050 359 K CA 1.937 58.008 56.287 -0.360 0.000 0.929 359 K CB -0.246 31.991 32.500 -0.438 0.000 0.714 359 K HN 0.662 nan 8.250 nan 0.000 0.443 360 E N -0.254 119.940 120.200 -0.010 0.000 2.049 360 E HA -0.246 4.106 4.350 0.004 0.000 0.198 360 E C 1.960 178.634 176.600 0.124 0.000 1.007 360 E CA 1.672 58.114 56.400 0.070 0.000 0.809 360 E CB -0.363 29.387 29.700 0.082 0.000 0.749 360 E HN 0.341 nan 8.360 nan 0.000 0.450 361 F N 1.713 121.683 119.950 0.032 0.000 2.095 361 F HA -0.193 4.336 4.527 0.004 0.000 0.298 361 F C 2.028 177.889 175.800 0.103 0.000 1.104 361 F CA 1.413 59.460 58.000 0.078 0.000 1.232 361 F CB -0.221 38.834 39.000 0.092 0.000 0.987 361 F HN -0.101 nan 8.300 nan 0.000 0.475 362 L N -0.133 121.056 121.223 -0.057 0.000 2.141 362 L HA -0.193 4.150 4.340 0.004 0.000 0.209 362 L C 2.108 179.000 176.870 0.036 0.000 1.094 362 L CA 1.235 56.056 54.840 -0.031 0.000 0.763 362 L CB -0.872 41.263 42.059 0.128 0.000 0.908 362 L HN 0.078 nan 8.230 nan 0.000 0.437 363 D N -0.108 120.344 120.400 0.087 0.000 2.117 363 D HA -0.197 4.445 4.640 0.004 0.000 0.197 363 D C 2.313 178.655 176.300 0.070 0.000 0.987 363 D CA 1.143 55.256 54.000 0.188 0.000 0.829 363 D CB -0.101 40.889 40.800 0.315 0.000 0.961 363 D HN 0.350 nan 8.370 nan 0.000 0.460 364 Q N -0.886 118.884 119.800 -0.049 0.000 2.050 364 Q HA -0.191 4.152 4.340 0.004 0.000 0.202 364 Q C 2.089 177.897 176.000 -0.320 0.000 0.980 364 Q CA 1.173 56.907 55.803 -0.115 0.000 0.840 364 Q CB -0.253 28.454 28.738 -0.051 0.000 0.898 364 Q HN 0.391 nan 8.270 nan 0.000 0.424 365 Y N -0.060 119.794 120.300 -0.743 0.000 2.097 365 Y HA -0.312 4.241 4.550 0.004 0.000 0.282 365 Y C 1.730 177.179 175.900 -0.753 0.000 1.152 365 Y CA 1.693 59.096 58.100 -1.163 0.000 1.136 365 Y CB -0.456 37.241 38.460 -1.271 0.000 0.975 365 Y HN 0.109 nan 8.280 nan 0.000 0.498 366 Y N -0.126 119.802 120.300 -0.620 0.000 2.242 366 Y HA -0.206 4.346 4.550 0.004 0.000 0.291 366 Y C 2.785 178.454 175.900 -0.384 0.000 1.137 366 Y CA 1.673 59.406 58.100 -0.612 0.000 1.181 366 Y CB -0.623 37.338 38.460 -0.833 0.000 0.989 366 Y HN 0.097 nan 8.280 nan 0.000 0.527 367 S N -0.379 115.269 115.700 -0.088 0.000 2.359 367 S HA -0.269 4.204 4.470 0.004 0.000 0.224 367 S C 2.305 176.808 174.600 -0.161 0.000 1.035 367 S CA 1.647 59.803 58.200 -0.074 0.000 1.018 367 S CB -0.770 62.370 63.200 -0.099 0.000 0.876 367 S HN 0.665 nan 8.310 nan 0.000 0.448 368 S N 2.688 118.235 115.700 -0.255 0.000 2.368 368 S HA -0.094 4.378 4.470 0.004 0.000 0.225 368 S C 1.794 176.258 174.600 -0.226 0.000 1.030 368 S CA 1.272 59.364 58.200 -0.180 0.000 0.999 368 S CB -0.929 62.210 63.200 -0.101 0.000 0.844 368 S HN 0.725 nan 8.310 nan 0.000 0.459 369 I N -1.720 118.590 120.570 -0.432 0.000 3.680 369 I HA 0.318 4.491 4.170 0.004 0.000 0.306 369 I C 0.048 176.043 176.117 -0.204 0.000 1.260 369 I CA -0.196 60.893 61.300 -0.352 0.000 1.201 369 I CB -0.689 36.984 38.000 -0.544 0.000 1.009 369 I HN 0.058 nan 8.210 nan 0.000 0.467 370 K N 1.732 122.047 120.400 -0.142 0.000 3.125 370 K HA -0.141 4.182 4.320 0.004 0.000 0.268 370 K C -0.196 176.395 176.600 -0.014 0.000 1.078 370 K CA 0.326 56.580 56.287 -0.055 0.000 0.775 370 K CB -1.117 31.358 32.500 -0.042 0.000 1.253 370 K HN 0.516 nan 8.250 nan 0.000 0.486 371 R N 0.101 120.605 120.500 0.008 0.000 2.642 371 R HA 0.146 4.489 4.340 0.004 0.000 0.435 371 R C -0.275 176.110 176.300 0.142 0.000 1.046 371 R CA -0.417 55.739 56.100 0.093 0.000 1.103 371 R CB -0.067 30.319 30.300 0.144 0.000 1.425 371 R HN 0.174 nan 8.270 nan 0.000 0.586 372 F N 1.410 121.350 119.950 -0.017 0.000 2.578 372 F HA 0.253 4.782 4.527 0.005 0.000 0.381 372 F C 1.450 177.334 175.800 0.139 0.000 1.069 372 F CA 1.752 59.761 58.000 0.015 0.000 1.231 372 F CB 0.690 39.680 39.000 -0.017 0.000 1.086 372 F HN 0.568 nan 8.300 nan 0.000 0.564 373 G N 3.178 111.901 108.800 -0.129 0.000 2.184 373 G HA2 -0.300 3.662 3.960 0.004 0.000 0.264 373 G HA3 -0.300 3.662 3.960 0.004 0.000 0.264 373 G C 0.289 175.141 174.900 -0.081 0.000 0.975 373 G CA 0.322 45.310 45.100 -0.185 0.000 0.642 373 G HN 1.111 nan 8.290 nan 0.000 0.536 374 S N -0.594 115.099 115.700 -0.011 0.000 2.608 374 S HA 0.451 4.924 4.470 0.004 0.000 0.261 374 S C 1.363 175.924 174.600 -0.064 0.000 1.314 374 S CA 0.525 58.719 58.200 -0.009 0.000 0.992 374 S CB 1.651 64.879 63.200 0.046 0.000 0.935 374 S HN 0.445 nan 8.310 nan 0.000 0.564 375 K N 0.452 120.826 120.400 -0.043 0.000 2.147 375 K HA -0.122 4.201 4.320 0.004 0.000 0.205 375 K C 2.102 178.667 176.600 -0.059 0.000 1.049 375 K CA 1.246 57.499 56.287 -0.058 0.000 0.936 375 K CB -0.752 31.730 32.500 -0.031 0.000 0.722 375 K HN 0.767 nan 8.250 nan 0.000 0.446 376 A N 0.057 122.870 122.820 -0.012 0.000 2.014 376 A HA -0.165 4.158 4.320 0.004 0.000 0.218 376 A C 1.934 179.448 177.584 -0.117 0.000 1.163 376 A CA 1.240 53.295 52.037 0.030 0.000 0.652 376 A CB -0.666 18.428 19.000 0.156 0.000 0.808 376 A HN 0.549 nan 8.150 nan 0.000 0.449 377 H N -1.109 117.657 119.070 -0.506 0.000 2.276 377 H HA -0.095 4.464 4.556 0.004 0.000 0.301 377 H C 1.990 176.969 175.328 -0.581 0.000 1.073 377 H CA 1.447 56.856 56.048 -1.064 0.000 1.311 377 H CB -0.064 29.151 29.762 -0.912 0.000 1.379 377 H HN 0.291 nan 8.280 nan 0.000 0.494 378 M N 1.042 120.368 119.600 -0.457 0.000 2.108 378 M HA -0.164 4.319 4.480 0.004 0.000 0.261 378 M C 1.587 177.750 176.300 -0.228 0.000 1.066 378 M CA 1.216 56.280 55.300 -0.394 0.000 1.107 378 M CB -0.826 31.603 32.600 -0.286 0.000 1.356 378 M HN 0.359 nan 8.290 nan 0.000 0.406 379 D N -0.588 119.719 120.400 -0.156 0.000 2.178 379 D HA -0.125 4.517 4.640 0.004 0.000 0.202 379 D C 2.126 178.393 176.300 -0.055 0.000 0.974 379 D CA 0.909 54.860 54.000 -0.082 0.000 0.841 379 D CB -0.229 40.545 40.800 -0.043 0.000 0.953 379 D HN 0.185 nan 8.370 nan 0.000 0.478 380 R N 0.819 121.277 120.500 -0.069 0.000 2.062 380 R HA 0.026 4.369 4.340 0.004 0.000 0.229 380 R C 2.299 178.597 176.300 -0.003 0.000 1.128 380 R CA 0.803 56.905 56.100 0.003 0.000 0.960 380 R CB -0.793 29.555 30.300 0.079 0.000 0.855 380 R HN 0.133 nan 8.270 nan 0.000 0.432 381 L N 0.384 121.569 121.223 -0.064 0.000 1.990 381 L HA -0.231 4.112 4.340 0.004 0.000 0.213 381 L C 2.550 179.468 176.870 0.080 0.000 1.072 381 L CA 2.216 57.055 54.840 -0.001 0.000 0.755 381 L CB -0.672 41.331 42.059 -0.093 0.000 0.889 381 L HN 0.411 nan 8.230 nan 0.000 0.432 382 E N 0.165 120.358 120.200 -0.011 0.000 2.070 382 E HA -0.312 4.041 4.350 0.004 0.000 0.197 382 E C 2.124 178.718 176.600 -0.010 0.000 1.004 382 E CA 1.783 58.167 56.400 -0.027 0.000 0.805 382 E CB -0.016 29.651 29.700 -0.055 0.000 0.744 382 E HN 0.461 nan 8.360 nan 0.000 0.451 383 E N -0.235 119.969 120.200 0.006 0.000 2.077 383 E HA -0.168 4.184 4.350 0.004 0.000 0.193 383 E C 2.091 178.714 176.600 0.038 0.000 0.989 383 E CA 1.330 57.742 56.400 0.021 0.000 0.800 383 E CB 0.115 29.836 29.700 0.035 0.000 0.746 383 E HN 0.181 nan 8.360 nan 0.000 0.452 384 V N 1.936 121.877 119.914 0.046 0.000 2.358 384 V HA -0.274 3.849 4.120 0.004 0.000 0.246 384 V C 2.404 178.546 176.094 0.081 0.000 1.047 384 V CA 2.005 64.305 62.300 0.001 0.000 1.035 384 V CB -0.933 30.777 31.823 -0.189 0.000 0.658 384 V HN 0.442 nan 8.190 nan 0.000 0.452 385 N N 0.195 118.989 118.700 0.157 0.000 2.021 385 N HA -0.292 4.451 4.740 0.004 0.000 0.198 385 N C 1.968 177.397 175.510 -0.135 0.000 1.041 385 N CA 1.976 54.923 53.050 -0.171 0.000 0.862 385 N CB -0.069 38.185 38.487 -0.387 0.000 1.048 385 N HN 0.465 nan 8.380 nan 0.000 0.427 386 K N 0.612 120.967 120.400 -0.075 0.000 2.057 386 K HA -0.165 4.157 4.320 0.004 0.000 0.207 386 K C 2.057 178.650 176.600 -0.012 0.000 1.049 386 K CA 1.245 57.501 56.287 -0.052 0.000 0.931 386 K CB -0.134 32.348 32.500 -0.031 0.000 0.714 386 K HN 0.314 nan 8.250 nan 0.000 0.440 387 E N 0.839 121.054 120.200 0.025 0.000 2.077 387 E HA -0.185 4.168 4.350 0.004 0.000 0.193 387 E C 1.948 178.594 176.600 0.076 0.000 0.989 387 E CA 1.009 57.447 56.400 0.064 0.000 0.800 387 E CB 0.017 29.785 29.700 0.114 0.000 0.746 387 E HN 0.224 nan 8.360 nan 0.000 0.452 388 I N 1.532 122.150 120.570 0.080 0.000 2.142 388 I HA -0.309 3.864 4.170 0.004 0.000 0.240 388 I C 2.577 178.716 176.117 0.036 0.000 1.078 388 I CA 1.788 63.143 61.300 0.091 0.000 1.343 388 I CB -0.483 37.591 38.000 0.124 0.000 1.046 388 I HN 0.253 nan 8.210 nan 0.000 0.405 389 E N 0.431 120.622 120.200 -0.014 0.000 2.204 389 E HA -0.245 4.108 4.350 0.004 0.000 0.195 389 E C 2.050 178.643 176.600 -0.011 0.000 0.990 389 E CA 1.670 58.052 56.400 -0.031 0.000 0.821 389 E CB -0.268 29.388 29.700 -0.073 0.000 0.750 389 E HN 0.469 nan 8.360 nan 0.000 0.477 390 S N 0.045 115.745 115.700 -0.000 0.000 2.492 390 S HA -0.010 4.462 4.470 0.004 0.000 0.218 390 S C 1.929 176.539 174.600 0.015 0.000 1.016 390 S CA 0.834 59.037 58.200 0.005 0.000 0.916 390 S CB 0.271 63.473 63.200 0.003 0.000 0.791 390 S HN 0.459 nan 8.310 nan 0.000 0.513 391 T N -3.551 111.020 114.554 0.028 0.000 2.986 391 T HA 0.369 4.721 4.350 0.004 0.000 0.264 391 T C 0.749 175.470 174.700 0.036 0.000 0.964 391 T CA 0.800 62.919 62.100 0.031 0.000 0.895 391 T CB -0.035 68.857 68.868 0.040 0.000 1.163 391 T HN 0.331 nan 8.240 nan 0.000 0.517 392 S N -0.369 115.359 115.700 0.047 0.000 2.765 392 S HA -0.132 4.340 4.470 0.004 0.000 0.266 392 S C 0.250 174.896 174.600 0.078 0.000 1.302 392 S CA 1.378 59.609 58.200 0.053 0.000 1.274 392 S CB -1.958 61.262 63.200 0.033 0.000 1.559 392 S HN 1.023 nan 8.310 nan 0.000 0.658 393 T N -0.755 113.860 114.554 0.103 0.000 2.618 393 T HA 0.737 5.089 4.350 0.004 0.000 0.293 393 T C -2.012 172.843 174.700 0.259 0.000 1.093 393 T CA 0.060 62.239 62.100 0.131 0.000 1.061 393 T CB 1.539 70.418 68.868 0.018 0.000 1.498 393 T HN 0.793 nan 8.240 nan 0.000 0.494 394 Y N -0.598 119.709 120.300 0.011 0.000 2.702 394 Y HA 0.717 5.270 4.550 0.004 0.000 0.336 394 Y C -1.647 174.266 175.900 0.021 0.000 1.203 394 Y CA -1.274 56.843 58.100 0.029 0.000 1.072 394 Y CB 0.872 39.369 38.460 0.061 0.000 1.327 394 Y HN 0.367 nan 8.280 nan 0.000 0.456 395 Q N 2.895 122.720 119.800 0.040 0.000 2.271 395 Q HA 0.469 4.811 4.340 0.004 0.000 0.258 395 Q C -0.824 175.207 176.000 0.052 0.000 0.936 395 Q CA -0.748 55.036 55.803 -0.032 0.000 0.909 395 Q CB 2.636 31.393 28.738 0.031 0.000 1.253 395 Q HN 0.798 nan 8.270 nan 0.000 0.440 396 L N 2.594 123.807 121.223 -0.018 0.000 2.380 396 L HA 0.177 4.520 4.340 0.004 0.000 0.273 396 L C 0.798 177.697 176.870 0.049 0.000 1.138 396 L CA -0.474 54.403 54.840 0.062 0.000 0.832 396 L CB 0.321 42.392 42.059 0.019 0.000 1.124 396 L HN 0.216 nan 8.230 nan 0.000 0.454 397 K N 1.872 122.303 120.400 0.051 0.000 2.336 397 K HA -0.010 4.313 4.320 0.004 0.000 0.262 397 K C 0.584 177.171 176.600 -0.021 0.000 0.992 397 K CA -0.237 56.058 56.287 0.013 0.000 0.927 397 K CB 0.494 32.996 32.500 0.004 0.000 0.956 397 K HN 0.468 nan 8.250 nan 0.000 0.495 398 D N 0.964 121.354 120.400 -0.017 0.000 2.133 398 D HA -0.187 4.456 4.640 0.004 0.000 0.192 398 D C 1.695 177.978 176.300 -0.029 0.000 1.001 398 D CA 2.397 56.380 54.000 -0.028 0.000 0.844 398 D CB -0.408 40.383 40.800 -0.016 0.000 0.944 398 D HN 0.747 nan 8.370 nan 0.000 0.447 399 T N -0.951 113.587 114.554 -0.027 0.000 2.759 399 T HA -0.155 4.198 4.350 0.004 0.000 0.269 399 T C 1.800 176.450 174.700 -0.082 0.000 1.042 399 T CA 1.284 63.382 62.100 -0.004 0.000 1.140 399 T CB -0.382 68.510 68.868 0.040 0.000 0.864 399 T HN 0.245 nan 8.240 nan 0.000 0.455 400 E N 0.580 120.635 120.200 -0.242 0.000 2.152 400 E HA 0.098 4.450 4.350 0.004 0.000 0.192 400 E C 2.009 178.671 176.600 0.102 0.000 0.983 400 E CA 0.476 56.727 56.400 -0.248 0.000 0.818 400 E CB -0.197 29.404 29.700 -0.164 0.000 0.758 400 E HN 0.291 nan 8.360 nan 0.000 0.467 401 L N 0.870 122.093 121.223 0.001 0.000 2.044 401 L HA -0.098 4.245 4.340 0.004 0.000 0.205 401 L C 1.976 178.834 176.870 -0.021 0.000 1.075 401 L CA 1.426 56.224 54.840 -0.070 0.000 0.747 401 L CB -0.142 41.828 42.059 -0.149 0.000 0.903 401 L HN 0.099 nan 8.230 nan 0.000 0.435 402 I N -1.602 118.983 120.570 0.025 0.000 2.142 402 I HA -0.363 3.810 4.170 0.004 0.000 0.240 402 I C 2.406 178.628 176.117 0.175 0.000 1.078 402 I CA 1.877 63.211 61.300 0.057 0.000 1.343 402 I CB -0.505 37.526 38.000 0.052 0.000 1.046 402 I HN 0.349 nan 8.210 nan 0.000 0.405 403 Y N 1.637 122.025 120.300 0.147 0.000 2.165 403 Y HA -0.220 4.333 4.550 0.004 0.000 0.286 403 Y C 2.384 178.468 175.900 0.306 0.000 1.155 403 Y CA 1.751 60.013 58.100 0.270 0.000 1.164 403 Y CB -0.744 37.899 38.460 0.305 0.000 0.978 403 Y HN 0.096 nan 8.280 nan 0.000 0.513 404 G N -0.169 108.869 108.800 0.397 0.000 2.418 404 G HA2 -0.271 3.692 3.960 0.004 0.000 0.217 404 G HA3 -0.271 3.692 3.960 0.004 0.000 0.217 404 G C 1.770 176.668 174.900 -0.003 0.000 1.158 404 G CA 0.961 46.196 45.100 0.224 0.000 0.771 404 G HN 0.611 nan 8.290 nan 0.000 0.545 405 A N 0.552 123.354 122.820 -0.029 0.000 1.929 405 A HA 0.089 4.412 4.320 0.004 0.000 0.216 405 A C 2.286 179.922 177.584 0.087 0.000 1.176 405 A CA 1.801 53.805 52.037 -0.055 0.000 0.628 405 A CB -0.274 18.695 19.000 -0.052 0.000 0.816 405 A HN 0.370 nan 8.150 nan 0.000 0.444 406 K N -1.253 119.246 120.400 0.165 0.000 2.097 406 K HA -0.156 4.167 4.320 0.004 0.000 0.206 406 K C 1.913 178.604 176.600 0.153 0.000 1.049 406 K CA 1.700 58.172 56.287 0.307 0.000 0.933 406 K CB -0.269 32.457 32.500 0.377 0.000 0.717 406 K HN 0.626 nan 8.250 nan 0.000 0.442 407 H N -0.149 118.842 119.070 -0.131 0.000 2.395 407 H HA 0.054 4.612 4.556 0.004 0.000 0.299 407 H C 1.886 177.091 175.328 -0.204 0.000 1.070 407 H CA 1.200 57.066 56.048 -0.304 0.000 1.356 407 H CB -0.099 29.399 29.762 -0.439 0.000 1.401 407 H HN 0.237 nan 8.280 nan 0.000 0.524 408 A N 0.431 123.184 122.820 -0.112 0.000 1.940 408 A HA -0.222 4.100 4.320 0.004 0.000 0.219 408 A C 2.051 179.646 177.584 0.018 0.000 1.176 408 A CA 1.624 53.489 52.037 -0.287 0.000 0.631 408 A CB -0.938 17.540 19.000 -0.871 0.000 0.814 408 A HN 0.615 nan 8.150 nan 0.000 0.446 409 W N 0.659 121.946 121.300 -0.021 0.000 2.407 409 W HA -0.051 4.612 4.660 0.004 0.000 0.305 409 W C 2.317 178.800 176.519 -0.061 0.000 1.196 409 W CA 1.300 58.686 57.345 0.069 0.000 1.311 409 W CB -0.699 28.805 29.460 0.074 0.000 1.135 409 W HN 0.345 nan 8.180 nan 0.000 0.514 410 R N 0.327 120.727 120.500 -0.168 0.000 2.127 410 R HA -0.184 4.159 4.340 0.004 0.000 0.238 410 R C 1.429 177.536 176.300 -0.322 0.000 1.134 410 R CA 1.750 57.500 56.100 -0.583 0.000 0.975 410 R CB -0.456 29.056 30.300 -1.314 0.000 0.865 410 R HN 0.097 nan 8.270 nan 0.000 0.447 411 N N 0.069 118.656 118.700 -0.189 0.000 2.398 411 N HA 0.029 4.771 4.740 0.004 0.000 0.188 411 N C -0.474 175.006 175.510 -0.049 0.000 1.122 411 N CA 0.485 53.461 53.050 -0.124 0.000 0.866 411 N CB 0.647 39.074 38.487 -0.100 0.000 0.970 411 N HN 0.132 nan 8.380 nan 0.000 0.462 412 A N 1.075 123.924 122.820 0.049 0.000 2.475 412 A HA 0.176 4.498 4.320 0.004 0.000 0.293 412 A C 1.386 178.979 177.584 0.016 0.000 1.252 412 A CA -0.233 51.849 52.037 0.075 0.000 0.920 412 A CB -0.136 18.977 19.000 0.188 0.000 1.125 412 A HN 0.263 nan 8.150 nan 0.000 0.528 413 S N 2.704 118.368 115.700 -0.059 0.000 2.481 413 S HA -0.106 4.367 4.470 0.004 0.000 0.231 413 S C 1.371 175.936 174.600 -0.058 0.000 0.996 413 S CA 0.780 58.941 58.200 -0.065 0.000 0.942 413 S CB -0.172 62.951 63.200 -0.128 0.000 0.768 413 S HN 0.755 nan 8.310 nan 0.000 0.520 414 R N -0.240 120.200 120.500 -0.099 0.000 2.317 414 R HA 0.268 4.611 4.340 0.004 0.000 0.208 414 R C 0.082 176.400 176.300 0.030 0.000 0.914 414 R CA -0.001 56.057 56.100 -0.070 0.000 1.060 414 R CB -0.132 29.959 30.300 -0.347 0.000 1.015 414 R HN 0.430 nan 8.270 nan 0.000 0.498 415 C N 0.510 119.817 119.300 0.011 0.000 2.255 415 C HA 0.253 4.716 4.460 0.004 0.000 0.326 415 C C 1.839 176.788 174.990 -0.068 0.000 1.258 415 C CA -0.701 58.348 59.018 0.051 0.000 1.676 415 C CB 0.682 28.532 27.740 0.182 0.000 2.314 415 C HN 0.273 nan 8.230 nan 0.000 0.509 416 V N 5.926 125.756 119.914 -0.140 0.000 3.380 416 V HA 0.173 4.296 4.120 0.004 0.000 0.268 416 V C 1.843 177.950 176.094 0.022 0.000 1.168 416 V CA 2.221 64.335 62.300 -0.311 0.000 1.156 416 V CB -0.147 31.533 31.823 -0.237 0.000 0.785 416 V HN 1.086 nan 8.190 nan 0.000 0.487 417 G N -0.781 108.085 108.800 0.110 0.000 3.233 417 G HA2 0.009 3.972 3.960 0.004 0.000 0.227 417 G HA3 0.009 3.972 3.960 0.004 0.000 0.227 417 G C 1.333 176.291 174.900 0.097 0.000 1.175 417 G CA -0.288 44.900 45.100 0.148 0.000 0.781 417 G HN 0.437 nan 8.290 nan 0.000 0.542 418 R N -0.199 120.326 120.500 0.042 0.000 2.328 418 R HA 0.142 4.485 4.340 0.004 0.000 0.207 418 R C 2.063 177.916 176.300 -0.745 0.000 1.056 418 R CA 0.075 55.960 56.100 -0.359 0.000 1.016 418 R CB -0.200 30.027 30.300 -0.122 0.000 0.872 418 R HN 0.432 nan 8.270 nan 0.000 0.471 419 I N 1.138 121.357 120.570 -0.586 0.000 2.399 419 I HA -0.298 3.874 4.170 0.004 0.000 0.254 419 I C 1.297 177.188 176.117 -0.377 0.000 1.146 419 I CA 1.440 62.437 61.300 -0.506 0.000 1.412 419 I CB 0.162 38.101 38.000 -0.101 0.000 1.076 419 I HN 0.206 nan 8.210 nan 0.000 0.432 420 Q N 0.384 119.939 119.800 -0.408 0.000 2.360 420 Q HA -0.093 4.250 4.340 0.004 0.000 0.202 420 Q C 1.571 177.086 176.000 -0.809 0.000 0.915 420 Q CA 0.381 55.948 55.803 -0.394 0.000 0.943 420 Q CB -0.199 28.480 28.738 -0.098 0.000 1.064 420 Q HN 0.802 nan 8.270 nan 0.000 0.511 421 W N 1.134 121.727 121.300 -1.178 0.000 2.342 421 W HA -0.188 4.474 4.660 0.004 0.000 0.297 421 W C 1.315 177.514 176.519 -0.533 0.000 1.213 421 W CA 1.500 58.021 57.345 -1.374 0.000 1.251 421 W CB -1.098 27.718 29.460 -1.073 0.000 1.136 421 W HN 0.167 nan 8.180 nan 0.000 0.526 422 S N 0.774 115.601 115.700 -1.456 0.000 2.522 422 S HA 0.035 4.508 4.470 0.004 0.000 0.227 422 S C 0.566 174.880 174.600 -0.478 0.000 0.986 422 S CA 0.219 57.687 58.200 -1.220 0.000 0.929 422 S CB -0.388 61.902 63.200 -1.517 0.000 0.769 422 S HN 0.188 nan 8.310 nan 0.000 0.529 423 K N 1.354 121.575 120.400 -0.300 0.000 2.357 423 K HA 0.570 4.893 4.320 0.004 0.000 0.251 423 K C -1.366 175.298 176.600 0.107 0.000 1.069 423 K CA -0.309 55.935 56.287 -0.071 0.000 0.994 423 K CB 1.192 33.683 32.500 -0.015 0.000 1.411 423 K HN 0.259 nan 8.250 nan 0.000 0.450 424 L N 1.953 123.232 121.223 0.093 0.000 2.516 424 L HA 0.298 4.641 4.340 0.004 0.000 0.267 424 L C -1.432 175.429 176.870 -0.015 0.000 0.957 424 L CA -0.535 54.395 54.840 0.151 0.000 0.860 424 L CB 1.942 44.174 42.059 0.287 0.000 1.265 424 L HN 0.341 nan 8.230 nan 0.000 0.403 425 Q N 2.800 122.544 119.800 -0.094 0.000 2.296 425 Q HA 0.542 4.884 4.340 0.004 0.000 0.262 425 Q C -1.416 174.248 176.000 -0.559 0.000 0.981 425 Q CA 0.116 55.691 55.803 -0.379 0.000 0.905 425 Q CB 1.165 29.602 28.738 -0.502 0.000 1.186 425 Q HN 0.539 nan 8.270 nan 0.000 0.399 426 V N 5.950 125.515 119.914 -0.583 0.000 2.417 426 V HA 0.457 4.579 4.120 0.004 0.000 0.291 426 V C -0.788 174.953 176.094 -0.588 0.000 1.024 426 V CA -0.598 61.434 62.300 -0.446 0.000 0.861 426 V CB 0.746 32.435 31.823 -0.224 0.000 0.985 426 V HN 0.625 nan 8.190 nan 0.000 0.436 427 F N 2.408 122.235 119.950 -0.206 0.000 2.411 427 F HA 0.417 4.947 4.527 0.004 0.000 0.352 427 F C 0.352 175.986 175.800 -0.275 0.000 1.123 427 F CA -0.966 56.906 58.000 -0.214 0.000 1.044 427 F CB 1.335 40.215 39.000 -0.199 0.000 1.135 427 F HN 0.410 nan 8.300 nan 0.000 0.461 428 D N 3.058 123.420 120.400 -0.063 0.000 2.365 428 D HA 0.397 5.040 4.640 0.004 0.000 0.237 428 D C 0.026 176.143 176.300 -0.305 0.000 1.190 428 D CA 0.085 53.976 54.000 -0.182 0.000 0.867 428 D CB 1.247 41.987 40.800 -0.100 0.000 1.050 428 D HN 0.627 nan 8.370 nan 0.000 0.491 429 A N 4.592 127.049 122.820 -0.605 0.000 2.713 429 A HA 0.158 4.481 4.320 0.004 0.000 0.296 429 A C 1.553 178.840 177.584 -0.496 0.000 1.255 429 A CA -0.400 51.041 52.037 -0.993 0.000 0.955 429 A CB -0.004 17.876 19.000 -1.867 0.000 1.149 429 A HN 0.541 nan 8.150 nan 0.000 0.538 430 R N 0.511 120.845 120.500 -0.276 0.000 2.285 430 R HA -0.093 4.249 4.340 0.004 0.000 0.213 430 R C 0.636 176.889 176.300 -0.079 0.000 1.068 430 R CA 1.253 57.264 56.100 -0.148 0.000 1.004 430 R CB -0.022 30.239 30.300 -0.064 0.000 0.873 430 R HN 0.667 nan 8.270 nan 0.000 0.467 431 D N -0.703 119.682 120.400 -0.026 0.000 2.340 431 D HA -0.060 4.582 4.640 0.004 0.000 0.220 431 D C 0.342 176.723 176.300 0.134 0.000 1.039 431 D CA -0.208 53.832 54.000 0.065 0.000 0.866 431 D CB -0.425 40.437 40.800 0.103 0.000 0.913 431 D HN -0.003 nan 8.370 nan 0.000 0.523 432 C N 1.507 120.884 119.300 0.128 0.000 2.653 432 C HA 0.395 4.858 4.460 0.004 0.000 0.421 432 C C 1.891 177.081 174.990 0.335 0.000 1.334 432 C CA 0.776 59.970 59.018 0.293 0.000 1.885 432 C CB -0.203 27.771 27.740 0.390 0.000 2.645 432 C HN 0.577 nan 8.230 nan 0.000 0.601 433 T N 0.547 115.329 114.554 0.380 0.000 2.958 433 T HA 0.261 4.614 4.350 0.004 0.000 0.256 433 T C 0.349 175.235 174.700 0.310 0.000 0.983 433 T CA 0.612 62.949 62.100 0.396 0.000 0.924 433 T CB -0.055 68.958 68.868 0.241 0.000 1.136 433 T HN 0.878 nan 8.240 nan 0.000 0.506 434 T N -1.861 112.862 114.554 0.282 0.000 2.883 434 T HA 0.795 5.148 4.350 0.004 0.000 0.296 434 T C 1.373 176.179 174.700 0.176 0.000 1.117 434 T CA -0.225 61.986 62.100 0.185 0.000 1.006 434 T CB 1.512 70.499 68.868 0.198 0.000 1.191 434 T HN 0.076 nan 8.240 nan 0.000 0.508 435 A N 0.415 123.311 122.820 0.127 0.000 1.908 435 A HA -0.071 4.251 4.320 0.004 0.000 0.218 435 A C 1.957 179.523 177.584 -0.031 0.000 1.181 435 A CA 2.024 54.115 52.037 0.090 0.000 0.627 435 A CB -1.522 17.583 19.000 0.175 0.000 0.818 435 A HN 1.021 nan 8.150 nan 0.000 0.445 436 H N -0.776 118.348 119.070 0.090 0.000 2.387 436 H HA -0.038 4.521 4.556 0.004 0.000 0.299 436 H C 2.364 177.691 175.328 -0.001 0.000 1.099 436 H CA 1.596 57.625 56.048 -0.031 0.000 1.315 436 H CB -0.302 29.532 29.762 0.120 0.000 1.380 436 H HN 0.498 nan 8.280 nan 0.000 0.513 437 G N -0.044 108.880 108.800 0.208 0.000 2.422 437 G HA2 -0.258 3.705 3.960 0.004 0.000 0.218 437 G HA3 -0.258 3.705 3.960 0.004 0.000 0.218 437 G C 1.590 176.657 174.900 0.278 0.000 1.146 437 G CA 1.018 46.249 45.100 0.219 0.000 0.769 437 G HN 0.297 nan 8.290 nan 0.000 0.547 438 M N -0.582 119.135 119.600 0.195 0.000 2.132 438 M HA 0.103 4.585 4.480 0.004 0.000 0.263 438 M C 2.295 178.662 176.300 0.112 0.000 1.065 438 M CA 1.070 56.462 55.300 0.153 0.000 1.122 438 M CB -0.399 32.075 32.600 -0.210 0.000 1.365 438 M HN 0.276 nan 8.290 nan 0.000 0.411 439 F N 1.423 121.185 119.950 -0.312 0.000 2.120 439 F HA -0.316 4.213 4.527 0.004 0.000 0.300 439 F C 2.081 177.775 175.800 -0.176 0.000 1.095 439 F CA 1.994 59.745 58.000 -0.416 0.000 1.249 439 F CB -0.213 38.159 39.000 -1.046 0.000 0.995 439 F HN 0.182 nan 8.300 nan 0.000 0.480 440 N N -0.560 117.988 118.700 -0.253 0.000 2.084 440 N HA -0.243 4.500 4.740 0.004 0.000 0.190 440 N C 1.792 177.141 175.510 -0.268 0.000 1.030 440 N CA 1.934 54.787 53.050 -0.328 0.000 0.849 440 N CB -0.673 37.687 38.487 -0.211 0.000 1.012 440 N HN 0.467 nan 8.380 nan 0.000 0.423 441 Y N 0.317 120.575 120.300 -0.070 0.000 2.165 441 Y HA -0.107 4.446 4.550 0.004 0.000 0.286 441 Y C 2.116 177.971 175.900 -0.075 0.000 1.155 441 Y CA 1.170 59.243 58.100 -0.045 0.000 1.164 441 Y CB -0.085 38.445 38.460 0.116 0.000 0.978 441 Y HN 0.136 nan 8.280 nan 0.000 0.513 442 I N -1.680 118.958 120.570 0.113 0.000 2.286 442 I HA -0.314 3.859 4.170 0.004 0.000 0.245 442 I C 2.278 178.327 176.117 -0.114 0.000 1.104 442 I CA 0.656 61.965 61.300 0.015 0.000 1.397 442 I CB -0.445 37.566 38.000 0.019 0.000 1.072 442 I HN 0.310 nan 8.210 nan 0.000 0.417 443 C N 0.942 120.069 119.300 -0.288 0.000 2.413 443 C HA -0.165 4.297 4.460 0.004 0.000 0.276 443 C C 2.626 177.518 174.990 -0.163 0.000 1.236 443 C CA 0.971 59.813 59.018 -0.292 0.000 1.735 443 C CB -1.435 26.003 27.740 -0.503 0.000 2.031 443 C HN 0.555 nan 8.230 nan 0.000 0.474 444 N N -0.148 118.440 118.700 -0.186 0.000 2.149 444 N HA -0.152 4.591 4.740 0.004 0.000 0.188 444 N C 1.437 176.854 175.510 -0.154 0.000 1.019 444 N CA 1.580 54.518 53.050 -0.187 0.000 0.857 444 N CB -0.851 37.464 38.487 -0.286 0.000 0.997 444 N HN 0.783 nan 8.380 nan 0.000 0.426 445 H N 0.278 119.196 119.070 -0.254 0.000 2.293 445 H HA -0.000 4.558 4.556 0.004 0.000 0.300 445 H C 1.861 177.206 175.328 0.029 0.000 1.082 445 H CA 1.501 57.464 56.048 -0.142 0.000 1.308 445 H CB 0.067 29.791 29.762 -0.065 0.000 1.375 445 H HN -0.103 nan 8.280 nan 0.000 0.495 446 V N 1.105 121.155 119.914 0.226 0.000 2.332 446 V HA -0.280 3.843 4.120 0.004 0.000 0.248 446 V C 2.515 178.688 176.094 0.131 0.000 1.055 446 V CA 2.318 64.710 62.300 0.154 0.000 1.038 446 V CB -0.557 31.279 31.823 0.021 0.000 0.651 446 V HN 0.432 nan 8.190 nan 0.000 0.450 447 K N -0.909 119.539 120.400 0.080 0.000 2.025 447 K HA -0.228 4.095 4.320 0.004 0.000 0.207 447 K C 2.282 178.946 176.600 0.107 0.000 1.049 447 K CA 1.943 58.268 56.287 0.064 0.000 0.933 447 K CB -0.354 32.158 32.500 0.020 0.000 0.714 447 K HN 0.556 nan 8.250 nan 0.000 0.438 448 Y N 0.571 120.883 120.300 0.021 0.000 2.200 448 Y HA -0.162 4.391 4.550 0.004 0.000 0.290 448 Y C 1.937 177.901 175.900 0.106 0.000 1.137 448 Y CA 1.609 59.750 58.100 0.068 0.000 1.163 448 Y CB -0.249 38.276 38.460 0.108 0.000 0.988 448 Y HN 0.157 nan 8.280 nan 0.000 0.518 449 A N -0.442 122.572 122.820 0.323 0.000 1.902 449 A HA -0.165 4.158 4.320 0.004 0.000 0.217 449 A C 2.184 179.843 177.584 0.126 0.000 1.181 449 A CA 2.206 54.389 52.037 0.243 0.000 0.623 449 A CB -1.310 17.884 19.000 0.322 0.000 0.818 449 A HN 0.515 nan 8.150 nan 0.000 0.443 450 T N -0.191 114.430 114.554 0.112 0.000 2.777 450 T HA -0.119 4.234 4.350 0.004 0.000 0.266 450 T C 1.116 175.829 174.700 0.021 0.000 1.040 450 T CA 1.290 63.439 62.100 0.081 0.000 1.141 450 T CB -0.428 68.485 68.868 0.075 0.000 0.868 450 T HN 0.645 nan 8.240 nan 0.000 0.444 451 N N 1.239 119.921 118.700 -0.030 0.000 2.708 451 N HA -0.234 4.509 4.740 0.004 0.000 0.251 451 N C -0.271 175.215 175.510 -0.040 0.000 1.017 451 N CA 0.733 53.739 53.050 -0.074 0.000 0.742 451 N CB -1.508 36.895 38.487 -0.138 0.000 0.943 451 N HN 0.587 nan 8.380 nan 0.000 0.539 452 K N -2.679 117.710 120.400 -0.018 0.000 3.020 452 K HA -0.247 4.076 4.320 0.004 0.000 0.266 452 K C 1.085 177.674 176.600 -0.020 0.000 1.067 452 K CA 1.021 57.299 56.287 -0.016 0.000 0.780 452 K CB -1.746 30.741 32.500 -0.022 0.000 1.220 452 K HN 0.905 nan 8.250 nan 0.000 0.483 453 G N 0.611 109.407 108.800 -0.007 0.000 2.352 453 G HA2 -0.296 3.667 3.960 0.004 0.000 0.204 453 G HA3 -0.296 3.667 3.960 0.004 0.000 0.204 453 G C -0.125 174.766 174.900 -0.015 0.000 1.004 453 G CA 0.046 45.142 45.100 -0.006 0.000 0.648 453 G HN 0.433 nan 8.290 nan 0.000 0.491 454 N N 1.568 120.245 118.700 -0.039 0.000 2.968 454 N HA 0.394 5.137 4.740 0.004 0.000 0.271 454 N C 0.086 175.565 175.510 -0.051 0.000 1.174 454 N CA -0.616 52.392 53.050 -0.070 0.000 1.096 454 N CB -0.110 38.331 38.487 -0.077 0.000 1.403 454 N HN 0.127 nan 8.380 nan 0.000 0.522 455 L N 2.465 123.682 121.223 -0.009 0.000 2.483 455 L HA 0.162 4.505 4.340 0.004 0.000 0.276 455 L C 0.685 177.677 176.870 0.203 0.000 1.213 455 L CA 0.773 55.691 54.840 0.130 0.000 0.843 455 L CB 0.382 42.616 42.059 0.293 0.000 1.107 455 L HN 0.407 nan 8.230 nan 0.000 0.487 456 R N 1.024 121.671 120.500 0.245 0.000 2.628 456 R HA 0.467 4.810 4.340 0.004 0.000 0.288 456 R C -0.689 175.803 176.300 0.321 0.000 0.980 456 R CA -0.721 55.552 56.100 0.288 0.000 0.891 456 R CB 1.708 32.062 30.300 0.090 0.000 1.188 456 R HN 0.556 nan 8.270 nan 0.000 0.450 457 S N 1.317 117.201 115.700 0.308 0.000 2.549 457 S HA 0.476 4.949 4.470 0.004 0.000 0.283 457 S C -0.271 174.400 174.600 0.118 0.000 1.320 457 S CA -0.266 58.016 58.200 0.135 0.000 1.058 457 S CB 1.200 64.459 63.200 0.098 0.000 0.882 457 S HN 0.685 nan 8.310 nan 0.000 0.498 458 A N 2.684 125.526 122.820 0.037 0.000 2.594 458 A HA 0.824 5.146 4.320 0.004 0.000 0.295 458 A C -1.217 176.359 177.584 -0.013 0.000 1.071 458 A CA -0.660 51.327 52.037 -0.083 0.000 0.685 458 A CB 1.197 20.083 19.000 -0.190 0.000 1.285 458 A HN 0.804 nan 8.150 nan 0.000 0.405 459 I N 0.523 121.093 120.570 -0.000 0.000 2.686 459 I HA 0.634 4.807 4.170 0.004 0.000 0.295 459 I C -1.006 175.221 176.117 0.182 0.000 1.114 459 I CA -0.124 61.300 61.300 0.207 0.000 1.038 459 I CB 2.407 40.501 38.000 0.157 0.000 1.238 459 I HN 0.607 nan 8.210 nan 0.000 0.420 460 T N 7.788 122.498 114.554 0.260 0.000 2.779 460 T HA 0.588 4.941 4.350 0.004 0.000 0.280 460 T C -0.426 174.117 174.700 -0.261 0.000 0.987 460 T CA -0.245 61.863 62.100 0.013 0.000 0.966 460 T CB 0.976 69.864 68.868 0.033 0.000 0.933 460 T HN 0.303 nan 8.240 nan 0.000 0.442 461 I N 4.019 124.321 120.570 -0.447 0.000 2.382 461 I HA 0.407 4.580 4.170 0.004 0.000 0.285 461 I C -0.540 175.249 176.117 -0.547 0.000 1.007 461 I CA -0.713 60.346 61.300 -0.402 0.000 1.142 461 I CB 0.831 38.585 38.000 -0.411 0.000 1.289 461 I HN 0.474 nan 8.210 nan 0.000 0.453 462 F N 6.457 126.338 119.950 -0.116 0.000 2.368 462 F HA 0.428 4.958 4.527 0.004 0.000 0.308 462 F C -1.867 173.821 175.800 -0.187 0.000 1.198 462 F CA -2.271 55.581 58.000 -0.248 0.000 1.130 462 F CB -0.235 38.633 39.000 -0.219 0.000 1.300 462 F HN 0.214 nan 8.300 nan 0.000 0.537 463 P HA 0.007 nan 4.420 nan 0.000 0.266 463 P C -0.971 176.279 177.300 -0.082 0.000 1.195 463 P CA -0.242 62.712 63.100 -0.244 0.000 0.768 463 P CB 0.246 31.643 31.700 -0.505 0.000 0.838 464 Q N 2.828 122.502 119.800 -0.210 0.000 2.492 464 Q HA 0.129 4.472 4.340 0.004 0.000 0.238 464 Q C 0.187 176.064 176.000 -0.205 0.000 1.045 464 Q CA -0.551 54.930 55.803 -0.537 0.000 0.934 464 Q CB 0.701 28.828 28.738 -1.018 0.000 1.276 464 Q HN 0.329 nan 8.270 nan 0.000 0.521 465 R N 0.344 120.733 120.500 -0.186 0.000 2.679 465 R HA 0.012 4.355 4.340 0.004 0.000 0.268 465 R C 0.206 176.471 176.300 -0.060 0.000 1.044 465 R CA 1.047 57.116 56.100 -0.052 0.000 1.105 465 R CB 0.553 30.821 30.300 -0.053 0.000 0.989 465 R HN 0.975 nan 8.270 nan 0.000 0.447 466 T N -0.879 113.681 114.554 0.010 0.000 3.479 466 T HA 0.023 4.375 4.350 0.004 0.000 0.197 466 T C 0.818 175.531 174.700 0.022 0.000 0.912 466 T CA 0.204 62.303 62.100 -0.002 0.000 1.281 466 T CB -0.315 68.548 68.868 -0.007 0.000 1.588 466 T HN 0.713 nan 8.240 nan 0.000 0.389 467 D N 1.013 121.455 120.400 0.070 0.000 2.340 467 D HA 0.301 4.944 4.640 0.004 0.000 0.217 467 D C 1.588 177.931 176.300 0.071 0.000 1.081 467 D CA 0.504 54.549 54.000 0.075 0.000 0.842 467 D CB -0.540 40.322 40.800 0.102 0.000 0.934 467 D HN 0.952 nan 8.370 nan 0.000 0.511 468 G N 0.778 109.620 108.800 0.070 0.000 2.168 468 G HA2 -0.397 3.566 3.960 0.004 0.000 0.263 468 G HA3 -0.397 3.566 3.960 0.004 0.000 0.263 468 G C 0.963 175.881 174.900 0.031 0.000 0.977 468 G CA 0.645 45.770 45.100 0.042 0.000 0.659 468 G HN 0.481 nan 8.290 nan 0.000 0.533 469 K N -0.923 119.513 120.400 0.061 0.000 2.358 469 K HA 0.281 4.603 4.320 0.004 0.000 0.200 469 K C 0.658 177.099 176.600 -0.264 0.000 1.030 469 K CA 0.178 56.420 56.287 -0.076 0.000 1.097 469 K CB 0.427 32.876 32.500 -0.085 0.000 0.862 469 K HN 0.507 nan 8.250 nan 0.000 0.534 470 H N 0.148 119.223 119.070 0.008 0.000 2.562 470 H HA 0.184 4.743 4.556 0.004 0.000 0.249 470 H C -1.104 174.232 175.328 0.013 0.000 1.195 470 H CA -0.784 55.264 56.048 -0.000 0.000 0.938 470 H CB 0.252 30.030 29.762 0.026 0.000 1.891 470 H HN -0.014 nan 8.280 nan 0.000 0.595 471 D N 0.375 120.823 120.400 0.081 0.000 2.414 471 D HA 0.020 4.662 4.640 0.004 0.000 0.242 471 D C -0.060 176.272 176.300 0.054 0.000 1.129 471 D CA 0.286 54.360 54.000 0.122 0.000 0.885 471 D CB 0.542 41.391 40.800 0.081 0.000 1.198 471 D HN 0.119 nan 8.370 nan 0.000 0.437 472 F N 2.377 122.360 119.950 0.056 0.000 2.420 472 F HA 0.340 4.869 4.527 0.004 0.000 0.352 472 F C 0.999 176.817 175.800 0.031 0.000 1.108 472 F CA -0.162 57.852 58.000 0.024 0.000 1.162 472 F CB 0.662 39.681 39.000 0.031 0.000 1.118 472 F HN -0.154 nan 8.300 nan 0.000 0.510 473 R N 2.082 122.670 120.500 0.147 0.000 2.673 473 R HA 0.530 4.872 4.340 0.004 0.000 0.281 473 R C -1.606 174.805 176.300 0.184 0.000 0.991 473 R CA -1.008 55.185 56.100 0.155 0.000 0.896 473 R CB 1.976 32.360 30.300 0.140 0.000 1.201 473 R HN 0.335 nan 8.270 nan 0.000 0.457 474 V N 3.055 123.056 119.914 0.145 0.000 2.364 474 V HA 0.139 4.261 4.120 0.004 0.000 0.272 474 V C 0.462 176.702 176.094 0.244 0.000 1.036 474 V CA -0.473 61.919 62.300 0.154 0.000 0.880 474 V CB 1.077 32.930 31.823 0.050 0.000 0.991 474 V HN 0.730 nan 8.190 nan 0.000 0.460 475 W N 2.336 123.658 121.300 0.036 0.000 2.425 475 W HA -0.006 4.656 4.660 0.004 0.000 0.277 475 W C 1.036 177.531 176.519 -0.040 0.000 1.231 475 W CA -0.231 57.207 57.345 0.154 0.000 1.248 475 W CB -0.715 28.983 29.460 0.398 0.000 1.117 475 W HN 0.517 nan 8.180 nan 0.000 0.568 476 N N -0.000 118.670 118.700 -0.050 0.000 2.492 476 N HA 0.013 4.756 4.740 0.004 0.000 0.260 476 N C 1.344 176.637 175.510 -0.362 0.000 1.215 476 N CA 0.848 53.558 53.050 -0.567 0.000 0.923 476 N CB 0.832 39.117 38.487 -0.336 0.000 1.092 476 N HN -0.091 nan 8.380 nan 0.000 0.448 477 S N 1.023 116.476 115.700 -0.412 0.000 2.436 477 S HA -0.013 4.460 4.470 0.004 0.000 0.228 477 S C 0.316 174.771 174.600 -0.242 0.000 1.014 477 S CA 0.550 58.596 58.200 -0.257 0.000 0.950 477 S CB 0.078 63.167 63.200 -0.186 0.000 0.784 477 S HN 0.637 nan 8.310 nan 0.000 0.504 478 Q N -0.435 119.211 119.800 -0.255 0.000 2.423 478 Q HA 0.525 4.868 4.340 0.004 0.000 0.278 478 Q C 0.305 176.144 176.000 -0.269 0.000 1.097 478 Q CA -0.554 55.101 55.803 -0.246 0.000 0.809 478 Q CB 2.032 30.666 28.738 -0.173 0.000 1.391 478 Q HN 0.122 nan 8.270 nan 0.000 0.428 479 L N 0.647 121.711 121.223 -0.265 0.000 2.079 479 L HA -0.032 4.311 4.340 0.004 0.000 0.210 479 L C 0.590 177.298 176.870 -0.269 0.000 1.081 479 L CA 1.332 56.034 54.840 -0.231 0.000 0.752 479 L CB -0.094 41.829 42.059 -0.226 0.000 0.896 479 L HN 0.490 nan 8.230 nan 0.000 0.433 480 I N -0.237 120.092 120.570 -0.402 0.000 2.418 480 I HA 0.399 4.571 4.170 0.004 0.000 0.287 480 I C -0.266 175.274 176.117 -0.962 0.000 1.008 480 I CA -0.416 60.496 61.300 -0.647 0.000 1.104 480 I CB 1.704 39.243 38.000 -0.768 0.000 1.264 480 I HN 0.092 nan 8.210 nan 0.000 0.438 481 R N 4.409 124.458 120.500 -0.752 0.000 2.664 481 R HA 0.402 4.744 4.340 0.004 0.000 0.266 481 R C -1.804 174.280 176.300 -0.360 0.000 1.046 481 R CA -0.930 54.836 56.100 -0.558 0.000 0.885 481 R CB 2.559 32.721 30.300 -0.231 0.000 1.254 481 R HN 0.444 nan 8.270 nan 0.000 0.465 482 Y N 0.693 121.011 120.300 0.031 0.000 2.308 482 Y HA 0.412 4.965 4.550 0.004 0.000 0.329 482 Y C 0.999 176.954 175.900 0.093 0.000 1.111 482 Y CA -0.597 57.578 58.100 0.125 0.000 1.179 482 Y CB 1.401 40.028 38.460 0.279 0.000 1.201 482 Y HN 0.625 nan 8.280 nan 0.000 0.483 483 A N 2.067 125.027 122.820 0.232 0.000 2.507 483 A HA 0.487 4.809 4.320 0.004 0.000 0.235 483 A C 0.539 178.028 177.584 -0.158 0.000 1.070 483 A CA 0.420 52.432 52.037 -0.042 0.000 0.768 483 A CB -0.273 18.661 19.000 -0.110 0.000 1.011 483 A HN 0.901 nan 8.150 nan 0.000 0.502 484 G N -0.282 108.314 108.800 -0.339 0.000 2.617 484 G HA2 0.582 4.545 3.960 0.004 0.000 0.306 484 G HA3 0.582 4.545 3.960 0.004 0.000 0.306 484 G C -1.413 173.258 174.900 -0.382 0.000 1.360 484 G CA -0.328 44.618 45.100 -0.257 0.000 0.983 484 G HN 0.549 nan 8.290 nan 0.000 0.496 485 Y N 0.791 121.106 120.300 0.024 0.000 2.338 485 Y HA 0.481 5.033 4.550 0.004 0.000 0.333 485 Y C 0.358 176.255 175.900 -0.006 0.000 0.968 485 Y CA -1.057 57.053 58.100 0.016 0.000 1.123 485 Y CB 2.592 41.060 38.460 0.013 0.000 1.165 485 Y HN 0.451 nan 8.280 nan 0.000 0.452 486 K N 3.376 123.850 120.400 0.124 0.000 2.297 486 K HA 0.235 4.557 4.320 0.004 0.000 0.286 486 K C -0.456 176.181 176.600 0.062 0.000 1.053 486 K CA -0.320 56.007 56.287 0.067 0.000 0.940 486 K CB 0.555 33.078 32.500 0.038 0.000 1.019 486 K HN 0.526 nan 8.250 nan 0.000 0.475 487 Q N 4.364 124.188 119.800 0.040 0.000 2.227 487 Q HA 0.189 4.532 4.340 0.004 0.000 0.245 487 Q C -1.753 174.253 176.000 0.010 0.000 0.926 487 Q CA -2.055 53.759 55.803 0.020 0.000 0.895 487 Q CB 0.759 29.501 28.738 0.008 0.000 1.230 487 Q HN 0.471 nan 8.270 nan 0.000 0.450 488 P HA -0.189 nan 4.420 nan 0.000 0.217 488 P C 0.577 177.877 177.300 -0.001 0.000 1.148 488 P CA 1.497 64.596 63.100 -0.001 0.000 0.828 488 P CB 0.135 31.830 31.700 -0.007 0.000 0.783 489 D N -1.693 118.706 120.400 -0.002 0.000 2.378 489 D HA 0.013 4.656 4.640 0.004 0.000 0.227 489 D C 1.472 177.773 176.300 0.001 0.000 1.012 489 D CA 0.954 54.953 54.000 -0.002 0.000 0.905 489 D CB -0.912 39.885 40.800 -0.005 0.000 0.895 489 D HN 0.283 nan 8.370 nan 0.000 0.532 490 G N -0.199 108.603 108.800 0.005 0.000 2.234 490 G HA2 -0.286 3.676 3.960 0.004 0.000 0.235 490 G HA3 -0.286 3.676 3.960 0.004 0.000 0.235 490 G C 0.470 175.375 174.900 0.008 0.000 0.997 490 G CA 0.414 45.519 45.100 0.007 0.000 0.623 490 G HN 0.882 nan 8.290 nan 0.000 0.514 491 S N -0.052 115.652 115.700 0.006 0.000 2.624 491 S HA 0.679 5.152 4.470 0.004 0.000 0.263 491 S C 0.069 174.674 174.600 0.010 0.000 1.287 491 S CA 0.823 59.026 58.200 0.005 0.000 0.990 491 S CB 1.786 64.987 63.200 0.001 0.000 0.950 491 S HN 0.695 nan 8.310 nan 0.000 0.561 492 T N 1.838 116.393 114.554 0.002 0.000 2.829 492 T HA 0.549 4.902 4.350 0.004 0.000 0.280 492 T C -0.928 173.772 174.700 -0.001 0.000 0.999 492 T CA -0.546 61.557 62.100 0.004 0.000 0.983 492 T CB 1.182 70.038 68.868 -0.020 0.000 0.968 492 T HN 0.613 nan 8.240 nan 0.000 0.446 493 L N 3.104 124.357 121.223 0.050 0.000 2.307 493 L HA 0.762 5.104 4.340 0.004 0.000 0.284 493 L C 0.594 177.517 176.870 0.088 0.000 1.023 493 L CA 1.003 55.881 54.840 0.062 0.000 0.810 493 L CB 0.229 42.346 42.059 0.096 0.000 1.231 493 L HN 0.993 nan 8.230 nan 0.000 0.423 494 G N 3.842 112.616 108.800 -0.044 0.000 2.527 494 G HA2 -0.225 3.738 3.960 0.004 0.000 0.227 494 G HA3 -0.225 3.738 3.960 0.004 0.000 0.227 494 G C -0.767 173.899 174.900 -0.390 0.000 1.291 494 G CA -0.046 44.996 45.100 -0.097 0.000 0.904 494 G HN 0.833 nan 8.290 nan 0.000 0.577 495 D N 1.538 121.823 120.400 -0.192 0.000 2.339 495 D HA 0.500 5.143 4.640 0.004 0.000 0.241 495 D C -0.842 175.399 176.300 -0.098 0.000 1.183 495 D CA -1.834 52.039 54.000 -0.211 0.000 0.859 495 D CB 1.278 42.267 40.800 0.315 0.000 1.067 495 D HN -0.002 nan 8.370 nan 0.000 0.484 496 P HA -0.107 nan 4.420 nan 0.000 0.219 496 P C 0.932 178.244 177.300 0.019 0.000 1.146 496 P CA 0.985 64.058 63.100 -0.045 0.000 0.808 496 P CB 0.236 31.911 31.700 -0.041 0.000 0.779 497 A N -0.426 122.434 122.820 0.065 0.000 2.070 497 A HA -0.155 4.167 4.320 0.004 0.000 0.220 497 A C 1.725 179.364 177.584 0.092 0.000 1.159 497 A CA 1.479 53.574 52.037 0.096 0.000 0.656 497 A CB -0.911 18.174 19.000 0.143 0.000 0.800 497 A HN 0.178 nan 8.150 nan 0.000 0.453 498 N N -0.577 118.172 118.700 0.081 0.000 2.214 498 N HA 0.119 4.861 4.740 0.004 0.000 0.214 498 N C 1.196 176.730 175.510 0.041 0.000 1.132 498 N CA 0.281 53.384 53.050 0.089 0.000 0.856 498 N CB 0.585 39.138 38.487 0.110 0.000 1.020 498 N HN 0.203 nan 8.380 nan 0.000 0.509 499 V N 1.363 121.278 119.914 0.002 0.000 2.252 499 V HA -0.290 3.833 4.120 0.004 0.000 0.249 499 V C 2.632 178.697 176.094 -0.049 0.000 1.056 499 V CA 1.893 64.171 62.300 -0.038 0.000 1.022 499 V CB -0.402 31.411 31.823 -0.017 0.000 0.641 499 V HN 0.382 nan 8.190 nan 0.000 0.445 500 Q N -1.274 118.507 119.800 -0.031 0.000 2.084 500 Q HA -0.240 4.103 4.340 0.004 0.000 0.202 500 Q C 2.164 178.034 176.000 -0.216 0.000 0.978 500 Q CA 2.166 57.904 55.803 -0.109 0.000 0.844 500 Q CB -0.164 28.527 28.738 -0.078 0.000 0.898 500 Q HN 0.656 nan 8.270 nan 0.000 0.426 501 F N 0.803 120.581 119.950 -0.287 0.000 2.163 501 F HA -0.138 4.391 4.527 0.004 0.000 0.297 501 F C 2.122 177.787 175.800 -0.224 0.000 1.094 501 F CA 1.796 59.597 58.000 -0.331 0.000 1.290 501 F CB -0.497 38.389 39.000 -0.190 0.000 1.017 501 F HN -0.005 nan 8.300 nan 0.000 0.483 502 T N 0.023 114.449 114.554 -0.212 0.000 2.665 502 T HA -0.275 4.078 4.350 0.004 0.000 0.268 502 T C 1.759 176.335 174.700 -0.206 0.000 1.035 502 T CA 1.979 63.930 62.100 -0.248 0.000 1.151 502 T CB -0.459 68.281 68.868 -0.215 0.000 0.862 502 T HN 0.369 nan 8.240 nan 0.000 0.438 503 E N 0.340 120.434 120.200 -0.176 0.000 2.058 503 E HA -0.100 4.252 4.350 0.004 0.000 0.194 503 E C 2.180 178.674 176.600 -0.177 0.000 0.997 503 E CA 1.047 57.370 56.400 -0.127 0.000 0.801 503 E CB -0.298 29.332 29.700 -0.117 0.000 0.746 503 E HN 0.492 nan 8.360 nan 0.000 0.450 504 I N 0.435 120.825 120.570 -0.299 0.000 2.127 504 I HA -0.376 3.796 4.170 0.004 0.000 0.241 504 I C 2.486 178.431 176.117 -0.286 0.000 1.075 504 I CA 0.852 61.980 61.300 -0.287 0.000 1.334 504 I CB -0.417 37.371 38.000 -0.354 0.000 1.040 504 I HN 0.304 nan 8.210 nan 0.000 0.405 505 C N 0.925 119.944 119.300 -0.467 0.000 2.398 505 C HA -0.200 4.262 4.460 0.004 0.000 0.276 505 C C 2.747 177.715 174.990 -0.037 0.000 1.222 505 C CA 0.785 59.588 59.018 -0.358 0.000 1.746 505 C CB -1.003 26.383 27.740 -0.590 0.000 2.039 505 C HN 0.440 nan 8.230 nan 0.000 0.470 506 I N 0.441 121.043 120.570 0.054 0.000 2.163 506 I HA -0.292 3.881 4.170 0.004 0.000 0.243 506 I C 2.787 178.910 176.117 0.009 0.000 1.085 506 I CA 1.950 63.317 61.300 0.113 0.000 1.347 506 I CB -0.690 37.373 38.000 0.104 0.000 1.044 506 I HN 0.479 nan 8.210 nan 0.000 0.408 507 Q N 0.517 120.288 119.800 -0.048 0.000 2.226 507 Q HA -0.229 4.114 4.340 0.004 0.000 0.204 507 Q C 1.856 177.803 176.000 -0.089 0.000 0.975 507 Q CA 1.138 56.895 55.803 -0.078 0.000 0.866 507 Q CB 0.121 28.795 28.738 -0.108 0.000 0.915 507 Q HN 0.454 nan 8.270 nan 0.000 0.440 508 Q N -0.978 118.769 119.800 -0.088 0.000 2.482 508 Q HA 0.073 4.416 4.340 0.004 0.000 0.209 508 Q C 0.964 176.923 176.000 -0.068 0.000 0.961 508 Q CA 0.973 56.720 55.803 -0.093 0.000 0.945 508 Q CB 0.893 29.554 28.738 -0.128 0.000 1.012 508 Q HN 0.618 nan 8.270 nan 0.000 0.515 509 G N -0.212 108.571 108.800 -0.028 0.000 2.184 509 G HA2 -0.216 3.746 3.960 0.004 0.000 0.206 509 G HA3 -0.216 3.746 3.960 0.004 0.000 0.206 509 G C -0.429 174.498 174.900 0.045 0.000 0.995 509 G CA -0.230 44.861 45.100 -0.015 0.000 0.651 509 G HN 0.309 nan 8.290 nan 0.000 0.511 510 W N 3.672 124.902 121.300 -0.116 0.000 2.264 510 W HA 0.556 5.218 4.660 0.004 0.000 0.331 510 W C 0.185 176.672 176.519 -0.053 0.000 1.364 510 W CA -0.402 56.890 57.345 -0.090 0.000 1.253 510 W CB 0.659 30.061 29.460 -0.097 0.000 1.215 510 W HN -0.051 nan 8.180 nan 0.000 0.561 511 K N 6.676 126.795 120.400 -0.467 0.000 2.250 511 K HA 0.418 4.740 4.320 0.004 0.000 0.280 511 K C -0.111 175.882 176.600 -1.012 0.000 1.098 511 K CA -0.331 55.642 56.287 -0.524 0.000 0.916 511 K CB 0.442 32.752 32.500 -0.316 0.000 1.209 511 K HN 0.490 nan 8.250 nan 0.000 0.461 512 A N 5.216 127.476 122.820 -0.933 0.000 2.409 512 A HA 0.261 4.584 4.320 0.004 0.000 0.267 512 A C -1.022 176.225 177.584 -0.562 0.000 1.127 512 A CA -0.962 50.440 52.037 -1.059 0.000 0.795 512 A CB 0.131 18.933 19.000 -0.331 0.000 1.061 512 A HN 0.402 nan 8.150 nan 0.000 0.502 513 P HA -0.118 nan 4.420 nan 0.000 0.221 513 P C -0.078 177.068 177.300 -0.256 0.000 1.150 513 P CA 0.393 63.356 63.100 -0.229 0.000 0.800 513 P CB -0.024 31.628 31.700 -0.079 0.000 0.787 514 R N -0.980 119.293 120.500 -0.378 0.000 3.261 514 R HA -0.078 4.264 4.340 0.004 0.000 0.257 514 R C 0.706 176.801 176.300 -0.340 0.000 1.014 514 R CA 0.220 55.843 56.100 -0.795 0.000 0.681 514 R CB -2.541 27.295 30.300 -0.773 0.000 1.155 514 R HN 0.371 nan 8.270 nan 0.000 0.424 515 G N -0.382 108.386 108.800 -0.053 0.000 2.705 515 G HA2 0.405 4.368 3.960 0.004 0.000 0.299 515 G HA3 0.405 4.368 3.960 0.004 0.000 0.299 515 G C 0.334 175.288 174.900 0.090 0.000 1.315 515 G CA -0.540 44.576 45.100 0.027 0.000 1.045 515 G HN 0.232 nan 8.290 nan 0.000 0.517 516 R N -1.594 118.889 120.500 -0.028 0.000 2.193 516 R HA 0.178 4.520 4.340 0.004 0.000 0.213 516 R C -0.084 175.861 176.300 -0.591 0.000 1.055 516 R CA 0.801 56.735 56.100 -0.278 0.000 0.995 516 R CB -0.110 29.939 30.300 -0.419 0.000 0.893 516 R HN 0.351 nan 8.270 nan 0.000 0.459 517 F N 0.761 120.726 119.950 0.026 0.000 2.566 517 F HA 0.282 4.812 4.527 0.004 0.000 0.347 517 F C -1.090 174.765 175.800 0.092 0.000 1.515 517 F CA -1.171 56.641 58.000 -0.313 0.000 1.103 517 F CB 0.916 39.540 39.000 -0.627 0.000 1.385 517 F HN -0.200 nan 8.300 nan 0.000 0.560 518 D N 1.746 122.413 120.400 0.446 0.000 2.313 518 D HA 0.203 4.846 4.640 0.004 0.000 0.239 518 D C 0.169 176.804 176.300 0.558 0.000 1.142 518 D CA 0.035 54.340 54.000 0.507 0.000 0.847 518 D CB 2.082 43.231 40.800 0.582 0.000 1.082 518 D HN -0.037 nan 8.370 nan 0.000 0.480 519 V N 3.818 124.007 119.914 0.458 0.000 2.493 519 V HA -0.046 4.077 4.120 0.004 0.000 0.292 519 V C 1.063 177.223 176.094 0.110 0.000 1.016 519 V CA -0.122 62.304 62.300 0.210 0.000 1.097 519 V CB -0.042 31.852 31.823 0.119 0.000 0.947 519 V HN 0.362 nan 8.190 nan 0.000 0.479 520 L N 8.366 129.551 121.223 -0.063 0.000 2.464 520 L HA 0.315 4.658 4.340 0.004 0.000 0.264 520 L C -1.671 175.025 176.870 -0.290 0.000 1.199 520 L CA -1.287 53.377 54.840 -0.294 0.000 0.818 520 L CB 0.696 42.663 42.059 -0.152 0.000 1.102 520 L HN 0.494 nan 8.230 nan 0.000 0.473 521 P HA 0.221 nan 4.420 nan 0.000 0.278 521 P C -1.057 176.177 177.300 -0.110 0.000 1.258 521 P CA -0.545 62.373 63.100 -0.304 0.000 0.811 521 P CB 0.806 32.197 31.700 -0.516 0.000 1.063 522 L N 1.037 122.273 121.223 0.021 0.000 2.305 522 L HA 0.288 4.631 4.340 0.004 0.000 0.281 522 L C 0.369 177.302 176.870 0.105 0.000 1.085 522 L CA -0.786 54.127 54.840 0.121 0.000 0.813 522 L CB 0.452 42.640 42.059 0.215 0.000 1.157 522 L HN 0.233 nan 8.230 nan 0.000 0.436 523 L N 5.628 126.946 121.223 0.159 0.000 2.298 523 L HA 0.544 4.887 4.340 0.004 0.000 0.284 523 L C -0.842 176.027 176.870 -0.002 0.000 1.013 523 L CA -0.029 54.823 54.840 0.020 0.000 0.824 523 L CB 1.051 43.147 42.059 0.061 0.000 1.221 523 L HN 0.383 nan 8.230 nan 0.000 0.418 524 L N 4.945 126.128 121.223 -0.067 0.000 2.381 524 L HA 0.556 4.898 4.340 0.004 0.000 0.274 524 L C -0.546 176.228 176.870 -0.161 0.000 0.988 524 L CA -0.568 54.255 54.840 -0.028 0.000 0.824 524 L CB 1.946 44.059 42.059 0.090 0.000 1.263 524 L HN 0.597 nan 8.230 nan 0.000 0.410 525 Q N 2.976 122.690 119.800 -0.144 0.000 2.333 525 Q HA 0.745 5.087 4.340 0.004 0.000 0.265 525 Q C -1.326 174.528 176.000 -0.244 0.000 0.989 525 Q CA -0.565 55.118 55.803 -0.199 0.000 0.842 525 Q CB 2.092 30.791 28.738 -0.065 0.000 1.262 525 Q HN 0.769 nan 8.270 nan 0.000 0.451 526 A N 4.245 126.857 122.820 -0.347 0.000 2.330 526 A HA 0.369 4.691 4.320 0.004 0.000 0.327 526 A C 0.197 177.300 177.584 -0.802 0.000 1.155 526 A CA -0.400 51.184 52.037 -0.754 0.000 0.803 526 A CB 0.753 19.526 19.000 -0.379 0.000 1.208 526 A HN 1.116 nan 8.150 nan 0.000 0.477 527 N N 0.870 118.719 118.700 -1.419 0.000 2.708 527 N HA -0.254 4.488 4.740 0.004 0.000 0.249 527 N C 0.995 176.378 175.510 -0.213 0.000 1.097 527 N CA 1.519 54.223 53.050 -0.576 0.000 0.710 527 N CB -0.696 37.654 38.487 -0.229 0.000 1.032 527 N HN 2.232 nan 8.380 nan 0.000 0.551 528 G N -1.205 107.461 108.800 -0.224 0.000 2.184 528 G HA2 -0.316 3.647 3.960 0.004 0.000 0.264 528 G HA3 -0.316 3.647 3.960 0.004 0.000 0.264 528 G C 0.135 175.002 174.900 -0.054 0.000 0.975 528 G CA 0.502 45.531 45.100 -0.118 0.000 0.642 528 G HN 0.582 nan 8.290 nan 0.000 0.536 529 N N 1.263 119.894 118.700 -0.115 0.000 2.424 529 N HA 0.290 5.033 4.740 0.004 0.000 0.257 529 N C -0.015 175.412 175.510 -0.139 0.000 1.250 529 N CA -0.274 52.727 53.050 -0.082 0.000 0.946 529 N CB 0.356 38.788 38.487 -0.092 0.000 1.175 529 N HN 0.173 nan 8.380 nan 0.000 0.477 530 D N 1.313 121.644 120.400 -0.115 0.000 2.449 530 D HA 0.079 4.721 4.640 0.004 0.000 0.236 530 D C -1.783 174.271 176.300 -0.410 0.000 1.149 530 D CA -0.276 53.544 54.000 -0.300 0.000 0.878 530 D CB 0.172 40.948 40.800 -0.039 0.000 1.198 530 D HN 0.299 nan 8.370 nan 0.000 0.446 531 P HA 0.228 nan 4.420 nan 0.000 0.276 531 P C -0.740 176.304 177.300 -0.426 0.000 1.252 531 P CA -0.430 62.279 63.100 -0.653 0.000 0.802 531 P CB 1.296 32.226 31.700 -1.285 0.000 1.035 532 E N 0.125 120.116 120.200 -0.350 0.000 2.312 532 E HA 0.466 4.819 4.350 0.004 0.000 0.267 532 E C -0.638 175.592 176.600 -0.617 0.000 0.894 532 E CA -0.993 55.145 56.400 -0.437 0.000 0.773 532 E CB 1.810 31.246 29.700 -0.440 0.000 1.241 532 E HN 0.334 nan 8.360 nan 0.000 0.432 533 L N 2.327 123.101 121.223 -0.748 0.000 2.350 533 L HA 0.470 4.812 4.340 0.004 0.000 0.275 533 L C -0.945 175.236 176.870 -1.147 0.000 1.099 533 L CA -0.218 54.218 54.840 -0.672 0.000 0.808 533 L CB 0.263 42.089 42.059 -0.388 0.000 1.149 533 L HN 0.449 nan 8.230 nan 0.000 0.442 534 F N 0.714 120.474 119.950 -0.316 0.000 2.596 534 F HA 0.297 4.826 4.527 0.004 0.000 0.311 534 F C -0.065 175.573 175.800 -0.271 0.000 1.116 534 F CA -0.669 57.036 58.000 -0.492 0.000 0.957 534 F CB 1.700 40.069 39.000 -1.051 0.000 1.250 534 F HN 0.361 nan 8.300 nan 0.000 0.444 535 Q N 3.417 123.212 119.800 -0.008 0.000 2.288 535 Q HA 0.478 4.821 4.340 0.004 0.000 0.258 535 Q C -0.582 175.574 176.000 0.259 0.000 0.957 535 Q CA -0.450 55.426 55.803 0.122 0.000 0.919 535 Q CB 0.892 29.720 28.738 0.149 0.000 1.185 535 Q HN 0.677 nan 8.270 nan 0.000 0.408 536 I N 7.077 127.809 120.570 0.270 0.000 2.618 536 I HA 0.073 4.246 4.170 0.004 0.000 0.284 536 I C -1.917 174.326 176.117 0.210 0.000 1.146 536 I CA -1.850 59.623 61.300 0.289 0.000 1.425 536 I CB 0.536 38.620 38.000 0.141 0.000 1.383 536 I HN 0.532 nan 8.210 nan 0.000 0.562 537 P HA 0.030 nan 4.420 nan 0.000 0.263 537 P C -2.038 175.321 177.300 0.099 0.000 1.195 537 P CA -0.930 62.253 63.100 0.139 0.000 0.762 537 P CB 0.034 31.797 31.700 0.105 0.000 0.799 538 P HA -0.212 nan 4.420 nan 0.000 0.217 538 P C 1.302 178.643 177.300 0.067 0.000 1.148 538 P CA 1.382 64.535 63.100 0.089 0.000 0.828 538 P CB -0.212 31.544 31.700 0.093 0.000 0.783 539 E N -0.535 119.700 120.200 0.058 0.000 2.338 539 E HA -0.125 4.228 4.350 0.004 0.000 0.197 539 E C 1.295 177.917 176.600 0.035 0.000 1.007 539 E CA 0.923 57.349 56.400 0.043 0.000 0.849 539 E CB -0.828 28.894 29.700 0.036 0.000 0.774 539 E HN 0.205 nan 8.360 nan 0.000 0.506 540 L N 1.019 122.265 121.223 0.037 0.000 2.567 540 L HA 0.116 4.459 4.340 0.004 0.000 0.225 540 L C 0.538 177.427 176.870 0.032 0.000 1.119 540 L CA 0.257 55.113 54.840 0.027 0.000 0.871 540 L CB 0.454 42.521 42.059 0.013 0.000 1.036 540 L HN -0.106 nan 8.230 nan 0.000 0.459 541 V N 1.630 121.568 119.914 0.040 0.000 2.304 541 V HA 0.188 4.310 4.120 0.004 0.000 0.262 541 V C 0.007 176.134 176.094 0.055 0.000 1.061 541 V CA -0.760 61.564 62.300 0.040 0.000 0.872 541 V CB 1.146 32.992 31.823 0.038 0.000 1.077 541 V HN -0.001 nan 8.190 nan 0.000 0.480 542 L N 5.971 127.230 121.223 0.059 0.000 2.361 542 L HA 0.438 4.781 4.340 0.004 0.000 0.278 542 L C 0.177 177.085 176.870 0.063 0.000 1.113 542 L CA 0.785 55.654 54.840 0.047 0.000 0.849 542 L CB 0.365 42.448 42.059 0.040 0.000 1.155 542 L HN 0.643 nan 8.230 nan 0.000 0.452 543 E N 3.529 123.747 120.200 0.030 0.000 2.312 543 E HA 0.616 4.969 4.350 0.004 0.000 0.267 543 E C -1.466 175.087 176.600 -0.078 0.000 0.894 543 E CA -1.005 55.413 56.400 0.029 0.000 0.773 543 E CB 2.595 32.346 29.700 0.085 0.000 1.241 543 E HN 0.351 nan 8.360 nan 0.000 0.432 544 V N 2.993 122.829 119.914 -0.129 0.000 2.443 544 V HA 0.302 4.424 4.120 0.004 0.000 0.293 544 V C -2.420 173.632 176.094 -0.071 0.000 1.021 544 V CA -2.060 60.110 62.300 -0.217 0.000 0.848 544 V CB 1.448 32.897 31.823 -0.622 0.000 0.998 544 V HN 0.544 nan 8.190 nan 0.000 0.424 545 P HA 0.267 nan 4.420 nan 0.000 0.271 545 P C -0.763 176.580 177.300 0.070 0.000 1.216 545 P CA -0.126 62.976 63.100 0.003 0.000 0.771 545 P CB 0.634 32.336 31.700 0.004 0.000 0.864 546 I N 4.315 124.973 120.570 0.146 0.000 2.315 546 I HA 0.359 4.531 4.170 0.004 0.000 0.291 546 I C 1.050 177.352 176.117 0.308 0.000 1.006 546 I CA -0.393 61.057 61.300 0.249 0.000 1.265 546 I CB 0.473 38.696 38.000 0.370 0.000 1.387 546 I HN 0.464 nan 8.210 nan 0.000 0.475 547 R N 5.286 125.925 120.500 0.231 0.000 2.888 547 R HA 0.536 4.879 4.340 0.004 0.000 0.264 547 R C -1.264 175.072 176.300 0.061 0.000 1.045 547 R CA -0.692 55.549 56.100 0.236 0.000 0.962 547 R CB 2.121 32.547 30.300 0.209 0.000 1.210 547 R HN 0.591 nan 8.270 nan 0.000 0.479 548 H N 1.047 120.011 119.070 -0.177 0.000 2.524 548 H HA 0.321 4.879 4.556 0.004 0.000 0.353 548 H C -1.793 173.229 175.328 -0.510 0.000 1.136 548 H CA -2.043 53.724 56.048 -0.468 0.000 1.193 548 H CB 2.612 31.978 29.762 -0.660 0.000 1.558 548 H HN 0.300 nan 8.280 nan 0.000 0.515 549 P HA -0.065 nan 4.420 nan 0.000 0.220 549 P C 0.446 177.428 177.300 -0.530 0.000 1.148 549 P CA 1.265 63.666 63.100 -1.164 0.000 0.803 549 P CB 0.699 31.582 31.700 -1.361 0.000 0.782 550 K N -2.166 117.999 120.400 -0.392 0.000 2.387 550 K HA 0.150 4.473 4.320 0.004 0.000 0.197 550 K C 0.182 176.765 176.600 -0.028 0.000 1.127 550 K CA 0.059 56.216 56.287 -0.217 0.000 0.950 550 K CB 0.244 32.549 32.500 -0.325 0.000 1.017 550 K HN 0.003 nan 8.250 nan 0.000 0.519 551 F N 2.536 122.462 119.950 -0.040 0.000 2.368 551 F HA 0.104 4.634 4.527 0.004 0.000 0.362 551 F C 1.152 176.682 175.800 -0.450 0.000 1.137 551 F CA -1.636 56.066 58.000 -0.496 0.000 1.161 551 F CB 0.606 38.915 39.000 -1.151 0.000 1.265 551 F HN -0.001 nan 8.300 nan 0.000 0.530 552 D N 3.831 124.188 120.400 -0.071 0.000 2.219 552 D HA -0.178 4.464 4.640 0.004 0.000 0.205 552 D C 2.042 178.375 176.300 0.055 0.000 0.970 552 D CA 1.116 55.126 54.000 0.017 0.000 0.851 552 D CB -0.035 40.818 40.800 0.088 0.000 0.943 552 D HN 0.614 nan 8.370 nan 0.000 0.488 553 W N -0.577 120.824 121.300 0.169 0.000 2.721 553 W HA -0.038 4.624 4.660 0.004 0.000 0.245 553 W C 1.115 177.708 176.519 0.123 0.000 1.276 553 W CA -0.432 56.972 57.345 0.099 0.000 1.342 553 W CB -1.273 28.197 29.460 0.016 0.000 1.135 553 W HN -0.060 nan 8.180 nan 0.000 0.654 554 F N 3.609 123.451 119.950 -0.179 0.000 2.186 554 F HA -0.167 4.362 4.527 0.004 0.000 0.299 554 F C 2.684 178.535 175.800 0.085 0.000 1.090 554 F CA 2.668 60.619 58.000 -0.083 0.000 1.307 554 F CB -0.157 38.705 39.000 -0.231 0.000 1.019 554 F HN -0.152 nan 8.300 nan 0.000 0.489 555 K N -0.618 119.941 120.400 0.266 0.000 2.147 555 K HA -0.164 4.158 4.320 0.004 0.000 0.205 555 K C 1.138 177.814 176.600 0.126 0.000 1.049 555 K CA 1.803 58.207 56.287 0.195 0.000 0.936 555 K CB -0.618 31.977 32.500 0.159 0.000 0.722 555 K HN 0.183 nan 8.250 nan 0.000 0.446 556 D N 1.456 121.934 120.400 0.130 0.000 2.371 556 D HA -0.034 4.609 4.640 0.004 0.000 0.221 556 D C 1.826 178.162 176.300 0.060 0.000 0.986 556 D CA 0.580 54.640 54.000 0.099 0.000 0.899 556 D CB 0.018 40.889 40.800 0.117 0.000 0.902 556 D HN 0.285 nan 8.370 nan 0.000 0.530 557 L N 0.003 121.234 121.223 0.014 0.000 2.362 557 L HA -0.013 4.330 4.340 0.004 0.000 0.219 557 L C 1.689 178.571 176.870 0.021 0.000 1.134 557 L CA 0.754 55.566 54.840 -0.047 0.000 0.807 557 L CB -0.509 41.412 42.059 -0.229 0.000 0.927 557 L HN 0.104 nan 8.230 nan 0.000 0.447 558 G N 0.489 109.325 108.800 0.060 0.000 2.147 558 G HA2 -0.277 3.686 3.960 0.004 0.000 0.244 558 G HA3 -0.277 3.686 3.960 0.004 0.000 0.244 558 G C 0.131 175.122 174.900 0.150 0.000 1.005 558 G CA -0.085 45.085 45.100 0.116 0.000 0.713 558 G HN 0.249 nan 8.290 nan 0.000 0.515 559 L N -0.165 121.098 121.223 0.066 0.000 2.395 559 L HA 0.688 5.030 4.340 0.004 0.000 0.269 559 L C 0.733 177.515 176.870 -0.148 0.000 1.133 559 L CA -0.198 54.635 54.840 -0.011 0.000 0.812 559 L CB 1.177 43.180 42.059 -0.094 0.000 1.125 559 L HN 0.484 nan 8.230 nan 0.000 0.452 560 K N 1.214 121.326 120.400 -0.480 0.000 2.522 560 K HA 0.561 4.883 4.320 0.004 0.000 0.275 560 K C -1.841 174.789 176.600 0.049 0.000 1.006 560 K CA -1.057 55.085 56.287 -0.243 0.000 0.890 560 K CB 2.418 34.694 32.500 -0.374 0.000 1.475 560 K HN 0.574 nan 8.250 nan 0.000 0.441 561 W N 1.586 122.882 121.300 -0.007 0.000 3.075 561 W HA 0.354 5.017 4.660 0.005 0.000 0.334 561 W C -1.350 175.266 176.519 0.162 0.000 1.243 561 W CA -0.856 56.567 57.345 0.131 0.000 1.170 561 W CB 1.746 31.193 29.460 -0.021 0.000 1.452 561 W HN 0.707 nan 8.180 nan 0.000 0.572 562 Y N 0.231 120.508 120.300 -0.038 0.000 2.307 562 Y HA 0.578 5.131 4.550 0.004 0.000 0.324 562 Y C 0.974 177.102 175.900 0.380 0.000 1.238 562 Y CA -0.058 58.066 58.100 0.040 0.000 1.280 562 Y CB 0.374 38.708 38.460 -0.210 0.000 1.248 562 Y HN 0.431 nan 8.280 nan 0.000 0.508 563 G N 1.467 110.517 108.800 0.416 0.000 2.464 563 G HA2 -0.027 3.936 3.960 0.004 0.000 0.217 563 G HA3 -0.027 3.936 3.960 0.004 0.000 0.217 563 G C -0.262 174.988 174.900 0.584 0.000 1.138 563 G CA 0.100 45.500 45.100 0.501 0.000 0.793 563 G HN 0.552 nan 8.290 nan 0.000 0.539 564 L N 2.524 124.036 121.223 0.482 0.000 2.277 564 L HA 0.489 4.831 4.340 0.004 0.000 0.284 564 L C -2.339 174.658 176.870 0.211 0.000 1.028 564 L CA -2.592 52.422 54.840 0.290 0.000 0.835 564 L CB 1.732 43.903 42.059 0.187 0.000 1.215 564 L HN -0.175 nan 8.230 nan 0.000 0.425 565 P HA 0.368 nan 4.420 nan 0.000 0.287 565 P C -1.424 175.769 177.300 -0.177 0.000 1.294 565 P CA -0.342 62.599 63.100 -0.266 0.000 0.776 565 P CB 1.473 32.669 31.700 -0.840 0.000 0.889 566 A N 4.071 126.783 122.820 -0.179 0.000 2.651 566 A HA 0.407 4.729 4.320 0.004 0.000 0.290 566 A C -0.573 176.765 177.584 -0.410 0.000 1.185 566 A CA -0.595 51.276 52.037 -0.276 0.000 0.746 566 A CB 0.743 19.608 19.000 -0.224 0.000 1.213 566 A HN 0.288 nan 8.150 nan 0.000 0.429 567 V N 2.772 122.276 119.914 -0.683 0.000 2.488 567 V HA 0.326 4.449 4.120 0.004 0.000 0.277 567 V C 1.175 176.816 176.094 -0.756 0.000 1.046 567 V CA 1.009 62.867 62.300 -0.737 0.000 0.986 567 V CB 1.286 32.561 31.823 -0.913 0.000 0.989 567 V HN 1.094 nan 8.190 nan 0.000 0.475 568 S N 1.761 117.203 115.700 -0.431 0.000 2.701 568 S HA 0.072 4.544 4.470 0.004 0.000 0.242 568 S C 0.720 175.219 174.600 -0.167 0.000 1.025 568 S CA -0.145 57.886 58.200 -0.280 0.000 1.016 568 S CB -0.143 62.934 63.200 -0.205 0.000 0.977 568 S HN 0.817 nan 8.310 nan 0.000 0.546 569 N N 1.026 119.614 118.700 -0.187 0.000 2.234 569 N HA 0.314 5.057 4.740 0.004 0.000 0.227 569 N C -0.116 175.355 175.510 -0.064 0.000 1.151 569 N CA -0.338 52.630 53.050 -0.136 0.000 0.865 569 N CB -0.182 38.190 38.487 -0.192 0.000 1.066 569 N HN 0.371 nan 8.380 nan 0.000 0.515 570 M N 0.454 120.067 119.600 0.021 0.000 2.471 570 M HA 0.391 4.874 4.480 0.004 0.000 0.309 570 M C -0.546 175.900 176.300 0.244 0.000 1.186 570 M CA -0.961 54.443 55.300 0.173 0.000 1.008 570 M CB 2.243 35.020 32.600 0.293 0.000 1.551 570 M HN 0.049 nan 8.290 nan 0.000 0.477 571 L N 2.410 123.796 121.223 0.271 0.000 2.322 571 L HA 0.557 4.899 4.340 0.004 0.000 0.281 571 L C -1.521 175.521 176.870 0.286 0.000 1.014 571 L CA -0.989 53.995 54.840 0.239 0.000 0.815 571 L CB 1.286 43.430 42.059 0.142 0.000 1.247 571 L HN 0.572 nan 8.230 nan 0.000 0.421 572 L N 4.950 126.334 121.223 0.268 0.000 2.272 572 L HA 0.455 4.797 4.340 0.004 0.000 0.289 572 L C -0.476 176.443 176.870 0.082 0.000 1.032 572 L CA 0.176 55.066 54.840 0.084 0.000 0.810 572 L CB 1.322 43.433 42.059 0.086 0.000 1.205 572 L HN 0.741 nan 8.230 nan 0.000 0.422 573 E N 5.872 126.037 120.200 -0.058 0.000 2.133 573 E HA 0.529 4.882 4.350 0.004 0.000 0.274 573 E C -1.469 175.067 176.600 -0.106 0.000 0.930 573 E CA -0.501 55.877 56.400 -0.037 0.000 0.770 573 E CB 0.976 30.650 29.700 -0.044 0.000 1.104 573 E HN 0.733 nan 8.360 nan 0.000 0.403 574 I N 3.871 124.380 120.570 -0.102 0.000 2.468 574 I HA 0.317 4.489 4.170 0.004 0.000 0.285 574 I C 0.695 176.569 176.117 -0.404 0.000 1.039 574 I CA -0.729 60.378 61.300 -0.322 0.000 1.074 574 I CB 1.993 39.769 38.000 -0.372 0.000 1.228 574 I HN 0.897 nan 8.210 nan 0.000 0.436 575 G N 4.246 112.796 108.800 -0.416 0.000 2.379 575 G HA2 -0.125 3.837 3.960 0.004 0.000 0.297 575 G HA3 -0.125 3.837 3.960 0.004 0.000 0.297 575 G C 1.024 175.948 174.900 0.040 0.000 1.004 575 G CA 0.832 45.861 45.100 -0.118 0.000 0.921 575 G HN 1.546 nan 8.290 nan 0.000 0.511 576 G N -2.188 106.604 108.800 -0.012 0.000 2.217 576 G HA2 -0.213 3.750 3.960 0.004 0.000 0.246 576 G HA3 -0.213 3.750 3.960 0.004 0.000 0.246 576 G C 0.486 175.356 174.900 -0.051 0.000 0.990 576 G CA 0.481 45.588 45.100 0.012 0.000 0.627 576 G HN 1.341 nan 8.290 nan 0.000 0.522 577 L N 0.678 121.819 121.223 -0.136 0.000 2.399 577 L HA 0.646 4.988 4.340 0.004 0.000 0.266 577 L C 0.264 176.963 176.870 -0.285 0.000 1.114 577 L CA -0.609 54.060 54.840 -0.286 0.000 0.804 577 L CB 1.048 42.818 42.059 -0.480 0.000 1.146 577 L HN 0.138 nan 8.230 nan 0.000 0.451 578 E N 2.262 122.230 120.200 -0.387 0.000 2.145 578 E HA 0.348 4.700 4.350 0.004 0.000 0.262 578 E C -1.505 174.877 176.600 -0.364 0.000 0.883 578 E CA -0.339 55.918 56.400 -0.240 0.000 0.748 578 E CB 1.380 31.008 29.700 -0.121 0.000 1.140 578 E HN 0.279 nan 8.360 nan 0.000 0.417 579 F N 2.002 121.941 119.950 -0.019 0.000 2.313 579 F HA 0.087 4.616 4.527 0.004 0.000 0.369 579 F C 1.576 177.425 175.800 0.081 0.000 1.109 579 F CA -0.445 57.568 58.000 0.021 0.000 1.132 579 F CB 1.141 40.140 39.000 -0.002 0.000 1.291 579 F HN 0.417 nan 8.300 nan 0.000 0.496 580 S N 1.441 117.261 115.700 0.200 0.000 2.489 580 S HA 0.313 4.786 4.470 0.004 0.000 0.228 580 S C 0.744 175.468 174.600 0.206 0.000 0.995 580 S CA 0.186 58.487 58.200 0.169 0.000 0.934 580 S CB 0.097 63.367 63.200 0.115 0.000 0.771 580 S HN 0.487 nan 8.310 nan 0.000 0.522 581 A N 0.967 123.962 122.820 0.292 0.000 2.311 581 A HA 0.614 4.937 4.320 0.004 0.000 0.306 581 A C -0.082 177.748 177.584 0.411 0.000 1.189 581 A CA -0.628 51.602 52.037 0.322 0.000 0.791 581 A CB 0.438 19.627 19.000 0.315 0.000 1.172 581 A HN 1.051 nan 8.150 nan 0.000 0.481 582 C N 0.607 120.101 119.300 0.322 0.000 3.104 582 C HA 0.454 4.917 4.460 0.004 0.000 0.206 582 C C -2.915 172.229 174.990 0.256 0.000 1.429 582 C CA -1.749 57.442 59.018 0.290 0.000 1.105 582 C CB -0.519 27.423 27.740 0.336 0.000 1.904 582 C HN 0.547 nan 8.230 nan 0.000 0.626 583 P HA 0.338 nan 4.420 nan 0.000 0.266 583 P C -0.550 176.767 177.300 0.029 0.000 1.195 583 P CA 0.957 64.005 63.100 -0.087 0.000 0.768 583 P CB 0.325 31.942 31.700 -0.138 0.000 0.838 584 F N -0.641 119.263 119.950 -0.078 0.000 2.613 584 F HA 0.809 5.339 4.527 0.004 0.000 0.314 584 F C -0.534 175.202 175.800 -0.108 0.000 1.075 584 F CA -1.173 56.795 58.000 -0.053 0.000 0.945 584 F CB 1.460 40.305 39.000 -0.259 0.000 1.310 584 F HN 0.392 nan 8.300 nan 0.000 0.467 585 S N -0.244 115.541 115.700 0.143 0.000 2.579 585 S HA 0.963 5.436 4.470 0.004 0.000 0.272 585 S C -0.750 173.819 174.600 -0.052 0.000 1.141 585 S CA -0.202 58.015 58.200 0.029 0.000 0.843 585 S CB 1.522 64.822 63.200 0.167 0.000 1.122 585 S HN 1.530 nan 8.310 nan 0.000 0.468 586 G N -0.255 108.476 108.800 -0.115 0.000 3.321 586 G HA2 0.730 4.693 3.960 0.004 0.000 0.169 586 G HA3 0.730 4.693 3.960 0.004 0.000 0.169 586 G C -1.709 173.197 174.900 0.010 0.000 1.153 586 G CA -0.237 44.721 45.100 -0.237 0.000 1.007 586 G HN 1.186 nan 8.290 nan 0.000 0.668 587 W N -1.549 119.763 121.300 0.020 0.000 3.062 587 W HA 0.808 5.471 4.660 0.004 0.000 0.336 587 W C -1.558 174.972 176.519 0.019 0.000 1.224 587 W CA -2.096 55.272 57.345 0.038 0.000 1.159 587 W CB 0.515 30.041 29.460 0.110 0.000 1.454 587 W HN 0.463 nan 8.180 nan 0.000 0.569 588 Y N 2.373 122.871 120.300 0.329 0.000 2.304 588 Y HA 0.308 4.861 4.550 0.004 0.000 0.327 588 Y C 0.964 176.930 175.900 0.110 0.000 1.209 588 Y CA -0.800 57.363 58.100 0.105 0.000 1.299 588 Y CB 1.356 39.777 38.460 -0.064 0.000 1.249 588 Y HN 0.376 nan 8.280 nan 0.000 0.519 589 M N 2.149 121.899 119.600 0.250 0.000 2.233 589 M HA 0.279 4.762 4.480 0.004 0.000 0.355 589 M C 1.133 177.427 176.300 -0.010 0.000 1.191 589 M CA 0.098 55.475 55.300 0.129 0.000 1.101 589 M CB 1.160 33.819 32.600 0.098 0.000 1.592 589 M HN 0.915 nan 8.290 nan 0.000 0.461 590 G N 1.135 109.892 108.800 -0.071 0.000 2.442 590 G HA2 -0.241 3.721 3.960 0.004 0.000 0.219 590 G HA3 -0.241 3.721 3.960 0.004 0.000 0.219 590 G C 1.164 175.922 174.900 -0.237 0.000 1.141 590 G CA 1.489 46.465 45.100 -0.207 0.000 0.763 590 G HN 0.879 nan 8.290 nan 0.000 0.554 591 T N -0.601 113.854 114.554 -0.165 0.000 2.929 591 T HA -0.049 4.304 4.350 0.004 0.000 0.271 591 T C 1.914 176.463 174.700 -0.252 0.000 1.085 591 T CA 1.572 63.535 62.100 -0.230 0.000 1.125 591 T CB -0.258 68.435 68.868 -0.291 0.000 0.874 591 T HN 0.522 nan 8.240 nan 0.000 0.494 592 E N 0.960 121.025 120.200 -0.225 0.000 2.110 592 E HA -0.017 4.336 4.350 0.004 0.000 0.193 592 E C 2.029 178.357 176.600 -0.453 0.000 0.988 592 E CA 1.253 57.527 56.400 -0.209 0.000 0.804 592 E CB -0.319 29.389 29.700 0.013 0.000 0.745 592 E HN 0.621 nan 8.360 nan 0.000 0.458 593 I N 0.059 120.183 120.570 -0.743 0.000 2.429 593 I HA -0.016 4.157 4.170 0.004 0.000 0.247 593 I C 2.518 178.091 176.117 -0.907 0.000 1.099 593 I CA 0.924 61.515 61.300 -1.181 0.000 1.422 593 I CB -0.299 36.819 38.000 -1.470 0.000 1.112 593 I HN 0.065 nan 8.210 nan 0.000 0.430 594 G N 0.461 108.951 108.800 -0.517 0.000 2.464 594 G HA2 -0.043 3.919 3.960 0.004 0.000 0.217 594 G HA3 -0.043 3.919 3.960 0.004 0.000 0.217 594 G C 1.582 176.419 174.900 -0.105 0.000 1.138 594 G CA 0.615 45.592 45.100 -0.206 0.000 0.793 594 G HN 0.197 nan 8.290 nan 0.000 0.539 595 V N 0.293 120.102 119.914 -0.175 0.000 2.403 595 V HA 0.076 4.199 4.120 0.004 0.000 0.239 595 V C 2.755 178.786 176.094 -0.105 0.000 1.041 595 V CA 0.925 63.153 62.300 -0.122 0.000 1.051 595 V CB -0.196 31.531 31.823 -0.160 0.000 0.704 595 V HN 0.125 nan 8.190 nan 0.000 0.472 596 R N 0.427 120.832 120.500 -0.158 0.000 2.052 596 R HA 0.006 4.349 4.340 0.004 0.000 0.224 596 R C 1.961 178.214 176.300 -0.078 0.000 1.149 596 R CA 1.323 57.357 56.100 -0.110 0.000 0.962 596 R CB -1.027 29.202 30.300 -0.118 0.000 0.856 596 R HN 0.445 nan 8.270 nan 0.000 0.433 597 D N 0.327 120.593 120.400 -0.223 0.000 2.117 597 D HA -0.149 4.494 4.640 0.004 0.000 0.197 597 D C 2.006 178.329 176.300 0.039 0.000 0.987 597 D CA 1.376 55.240 54.000 -0.227 0.000 0.829 597 D CB -0.236 40.022 40.800 -0.905 0.000 0.961 597 D HN 0.362 nan 8.370 nan 0.000 0.460 598 Y N -0.630 119.606 120.300 -0.107 0.000 2.347 598 Y HA 0.013 4.565 4.550 0.004 0.000 0.294 598 Y C 2.291 178.253 175.900 0.104 0.000 1.117 598 Y CA 0.134 58.256 58.100 0.036 0.000 1.184 598 Y CB 0.393 38.837 38.460 -0.026 0.000 1.047 598 Y HN 0.005 nan 8.280 nan 0.000 0.546 599 C N -0.747 118.672 119.300 0.197 0.000 3.065 599 C HA 0.159 4.621 4.460 0.004 0.000 0.285 599 C C 0.204 175.244 174.990 0.083 0.000 1.257 599 C CA -0.706 58.393 59.018 0.134 0.000 1.691 599 C CB -0.698 27.097 27.740 0.092 0.000 2.089 599 C HN 0.246 nan 8.230 nan 0.000 0.630 600 D N 1.645 122.087 120.400 0.069 0.000 2.472 600 D HA -0.014 4.629 4.640 0.004 0.000 0.237 600 D C 0.814 177.159 176.300 0.075 0.000 1.141 600 D CA 0.599 54.630 54.000 0.052 0.000 0.875 600 D CB 0.344 41.171 40.800 0.045 0.000 1.192 600 D HN 0.400 nan 8.370 nan 0.000 0.450 601 N N -0.053 118.679 118.700 0.054 0.000 2.223 601 N HA -0.166 4.577 4.740 0.004 0.000 0.185 601 N C 1.271 176.814 175.510 0.055 0.000 1.016 601 N CA 0.935 54.019 53.050 0.057 0.000 0.863 601 N CB 0.088 38.601 38.487 0.043 0.000 0.983 601 N HN 0.296 nan 8.380 nan 0.000 0.429 602 S N -0.393 115.339 115.700 0.052 0.000 2.605 602 S HA 0.251 4.724 4.470 0.004 0.000 0.217 602 S C 0.899 175.533 174.600 0.055 0.000 0.958 602 S CA -0.330 57.899 58.200 0.047 0.000 0.919 602 S CB 0.347 63.574 63.200 0.045 0.000 0.780 602 S HN 0.076 nan 8.310 nan 0.000 0.507 603 R N 0.023 120.572 120.500 0.082 0.000 2.845 603 R HA 0.396 4.739 4.340 0.004 0.000 0.112 603 R C 0.749 177.111 176.300 0.104 0.000 1.012 603 R CA -0.488 55.685 56.100 0.121 0.000 0.744 603 R CB -1.026 29.403 30.300 0.214 0.000 0.926 603 R HN 0.275 nan 8.270 nan 0.000 0.376 604 Y N 1.596 122.021 120.300 0.209 0.000 2.373 604 Y HA -0.012 4.541 4.550 0.004 0.000 0.293 604 Y C 0.764 176.745 175.900 0.135 0.000 1.129 604 Y CA 1.232 59.456 58.100 0.207 0.000 1.226 604 Y CB -0.173 38.488 38.460 0.335 0.000 1.000 604 Y HN 0.539 nan 8.280 nan 0.000 0.549 605 N N 0.962 119.816 118.700 0.256 0.000 2.705 605 N HA -0.218 4.524 4.740 0.004 0.000 0.255 605 N C 0.453 176.054 175.510 0.151 0.000 1.008 605 N CA 0.395 53.544 53.050 0.166 0.000 0.742 605 N CB -1.019 37.535 38.487 0.112 0.000 0.906 605 N HN 0.617 nan 8.380 nan 0.000 0.541 606 I N -2.930 117.736 120.570 0.160 0.000 3.793 606 I HA 0.053 4.225 4.170 0.004 0.000 0.315 606 I C 1.875 178.063 176.117 0.117 0.000 1.275 606 I CA -0.353 61.009 61.300 0.102 0.000 1.214 606 I CB -0.050 37.966 38.000 0.027 0.000 1.018 606 I HN 0.198 nan 8.210 nan 0.000 0.439 607 L N 1.241 122.560 121.223 0.160 0.000 2.013 607 L HA -0.193 4.150 4.340 0.004 0.000 0.212 607 L C 2.757 179.795 176.870 0.280 0.000 1.073 607 L CA 1.839 56.807 54.840 0.214 0.000 0.753 607 L CB -0.458 41.714 42.059 0.189 0.000 0.890 607 L HN 0.379 nan 8.230 nan 0.000 0.432 608 E N -0.363 119.982 120.200 0.241 0.000 2.038 608 E HA -0.312 4.041 4.350 0.004 0.000 0.195 608 E C 2.036 178.653 176.600 0.027 0.000 1.000 608 E CA 1.562 58.050 56.400 0.147 0.000 0.803 608 E CB -0.144 29.606 29.700 0.084 0.000 0.750 608 E HN 0.486 nan 8.360 nan 0.000 0.448 609 E N 0.452 120.663 120.200 0.018 0.000 2.085 609 E HA -0.170 4.183 4.350 0.004 0.000 0.194 609 E C 2.174 178.729 176.600 -0.076 0.000 0.994 609 E CA 1.042 57.414 56.400 -0.047 0.000 0.801 609 E CB 0.212 29.890 29.700 -0.038 0.000 0.743 609 E HN 0.037 nan 8.360 nan 0.000 0.453 610 V N 0.839 120.762 119.914 0.015 0.000 2.379 610 V HA -0.207 3.916 4.120 0.004 0.000 0.245 610 V C 2.361 178.482 176.094 0.044 0.000 1.044 610 V CA 1.684 64.033 62.300 0.082 0.000 1.036 610 V CB -0.578 31.389 31.823 0.240 0.000 0.664 610 V HN 0.366 nan 8.190 nan 0.000 0.453 611 A N -0.382 122.494 122.820 0.092 0.000 1.969 611 A HA -0.192 4.130 4.320 0.004 0.000 0.218 611 A C 2.270 179.770 177.584 -0.141 0.000 1.169 611 A CA 1.622 53.699 52.037 0.067 0.000 0.635 611 A CB -0.376 18.771 19.000 0.244 0.000 0.810 611 A HN 0.536 nan 8.150 nan 0.000 0.445 612 K N -0.126 120.150 120.400 -0.206 0.000 2.032 612 K HA -0.135 4.188 4.320 0.004 0.000 0.209 612 K C 1.792 178.175 176.600 -0.361 0.000 1.048 612 K CA 1.448 57.572 56.287 -0.271 0.000 0.927 612 K CB -0.129 32.227 32.500 -0.240 0.000 0.712 612 K HN 0.225 nan 8.250 nan 0.000 0.441 613 K N 0.446 120.535 120.400 -0.518 0.000 2.217 613 K HA -0.005 4.318 4.320 0.004 0.000 0.202 613 K C 1.857 177.878 176.600 -0.965 0.000 1.051 613 K CA 1.028 56.743 56.287 -0.953 0.000 0.952 613 K CB -0.023 31.518 32.500 -1.600 0.000 0.736 613 K HN 0.272 nan 8.250 nan 0.000 0.453 614 M N 0.272 119.551 119.600 -0.534 0.000 2.619 614 M HA -0.067 4.416 4.480 0.004 0.000 0.251 614 M C -0.312 175.868 176.300 -0.200 0.000 1.106 614 M CA 0.412 55.550 55.300 -0.270 0.000 1.086 614 M CB -0.338 32.239 32.600 -0.039 0.000 1.465 614 M HN 0.050 nan 8.290 nan 0.000 0.506 615 D N 1.488 121.748 120.400 -0.233 0.000 2.699 615 D HA -0.147 4.495 4.640 0.004 0.000 0.239 615 D C -0.812 175.422 176.300 -0.110 0.000 1.136 615 D CA 0.332 54.229 54.000 -0.172 0.000 0.668 615 D CB -0.870 39.842 40.800 -0.147 0.000 1.060 615 D HN 0.292 nan 8.370 nan 0.000 0.429 616 L N 0.069 121.231 121.223 -0.102 0.000 2.453 616 L HA 0.249 4.592 4.340 0.004 0.000 0.261 616 L C 1.061 177.865 176.870 -0.110 0.000 1.179 616 L CA -0.519 54.296 54.840 -0.042 0.000 0.813 616 L CB 0.473 42.571 42.059 0.064 0.000 1.110 616 L HN 0.106 nan 8.230 nan 0.000 0.466 617 D N 2.608 122.980 120.400 -0.046 0.000 2.367 617 D HA 0.077 4.719 4.640 0.004 0.000 0.255 617 D C 0.350 176.553 176.300 -0.162 0.000 1.300 617 D CA 0.338 54.295 54.000 -0.072 0.000 0.959 617 D CB 0.668 41.471 40.800 0.005 0.000 1.064 617 D HN 0.354 nan 8.370 nan 0.000 0.509 618 M N 2.967 122.332 119.600 -0.392 0.000 2.475 618 M HA 0.156 4.639 4.480 0.004 0.000 0.261 618 M C 1.380 177.459 176.300 -0.369 0.000 1.177 618 M CA -0.098 54.705 55.300 -0.827 0.000 0.979 618 M CB 0.546 32.499 32.600 -1.079 0.000 1.482 618 M HN 0.141 nan 8.290 nan 0.000 0.484 619 R N 1.310 121.727 120.500 -0.138 0.000 2.254 619 R HA 0.097 4.440 4.340 0.004 0.000 0.195 619 R C -0.054 176.279 176.300 0.054 0.000 0.957 619 R CA 0.570 56.645 56.100 -0.041 0.000 1.024 619 R CB 0.205 30.480 30.300 -0.041 0.000 0.952 619 R HN 0.295 nan 8.270 nan 0.000 0.484 620 K N 0.254 120.729 120.400 0.124 0.000 2.565 620 K HA 0.214 4.536 4.320 0.004 0.000 0.249 620 K C 0.394 177.153 176.600 0.265 0.000 0.958 620 K CA -0.405 55.978 56.287 0.160 0.000 0.806 620 K CB 1.888 34.447 32.500 0.098 0.000 1.194 620 K HN -0.147 nan 8.250 nan 0.000 0.434 621 T N -1.187 113.508 114.554 0.234 0.000 2.760 621 T HA -0.280 4.072 4.350 0.004 0.000 0.269 621 T C 1.857 176.594 174.700 0.062 0.000 1.047 621 T CA 2.077 64.257 62.100 0.132 0.000 1.139 621 T CB -0.523 68.364 68.868 0.031 0.000 0.855 621 T HN 0.659 nan 8.240 nan 0.000 0.471 622 S N 1.698 117.446 115.700 0.079 0.000 2.595 622 S HA -0.045 4.427 4.470 0.004 0.000 0.235 622 S C 2.044 176.688 174.600 0.073 0.000 0.974 622 S CA 0.838 59.070 58.200 0.054 0.000 0.942 622 S CB -0.940 62.288 63.200 0.046 0.000 0.766 622 S HN 0.829 nan 8.310 nan 0.000 0.536 623 S N 1.500 117.279 115.700 0.131 0.000 2.522 623 S HA 0.226 4.699 4.470 0.004 0.000 0.227 623 S C 0.993 175.667 174.600 0.124 0.000 0.986 623 S CA 0.267 58.553 58.200 0.143 0.000 0.929 623 S CB -0.960 62.365 63.200 0.208 0.000 0.769 623 S HN 0.676 nan 8.310 nan 0.000 0.529 624 L N 0.728 121.986 121.223 0.058 0.000 3.865 624 L HA -0.171 4.171 4.340 0.004 0.000 0.408 624 L C 1.598 178.474 176.870 0.010 0.000 1.209 624 L CA 0.731 55.555 54.840 -0.027 0.000 0.940 624 L CB -2.528 39.530 42.059 -0.002 0.000 1.971 624 L HN 0.755 nan 8.230 nan 0.000 0.899 625 W N -0.023 121.294 121.300 0.028 0.000 2.363 625 W HA -0.155 4.508 4.660 0.004 0.000 0.296 625 W C 1.761 178.305 176.519 0.042 0.000 1.212 625 W CA 1.226 58.590 57.345 0.032 0.000 1.260 625 W CB -0.606 28.865 29.460 0.018 0.000 1.131 625 W HN 0.227 nan 8.180 nan 0.000 0.530 626 K N 1.098 121.062 120.400 -0.727 0.000 2.057 626 K HA -0.162 4.161 4.320 0.004 0.000 0.207 626 K C 1.553 178.026 176.600 -0.211 0.000 1.049 626 K CA 2.446 58.336 56.287 -0.662 0.000 0.931 626 K CB -0.290 31.633 32.500 -0.960 0.000 0.714 626 K HN 0.009 nan 8.250 nan 0.000 0.440 627 D N 0.186 120.486 120.400 -0.167 0.000 2.144 627 D HA -0.152 4.490 4.640 0.004 0.000 0.199 627 D C 1.898 178.211 176.300 0.023 0.000 0.984 627 D CA 0.999 54.962 54.000 -0.061 0.000 0.834 627 D CB 0.050 40.817 40.800 -0.054 0.000 0.955 627 D HN 0.209 nan 8.370 nan 0.000 0.465 628 Q N 0.285 120.124 119.800 0.066 0.000 2.020 628 Q HA -0.113 4.230 4.340 0.004 0.000 0.202 628 Q C 2.376 178.482 176.000 0.177 0.000 0.982 628 Q CA 1.386 57.268 55.803 0.132 0.000 0.838 628 Q CB -0.241 28.597 28.738 0.167 0.000 0.899 628 Q HN 0.316 nan 8.270 nan 0.000 0.423 629 A N 1.053 123.996 122.820 0.206 0.000 1.902 629 A HA -0.192 4.130 4.320 0.004 0.000 0.217 629 A C 2.089 179.801 177.584 0.212 0.000 1.181 629 A CA 1.296 53.485 52.037 0.252 0.000 0.623 629 A CB -0.720 18.455 19.000 0.292 0.000 0.818 629 A HN 0.352 nan 8.150 nan 0.000 0.443 630 L N -0.060 121.243 121.223 0.132 0.000 2.079 630 L HA -0.133 4.210 4.340 0.004 0.000 0.210 630 L C 2.341 179.275 176.870 0.107 0.000 1.081 630 L CA 1.917 56.817 54.840 0.100 0.000 0.752 630 L CB -0.397 41.677 42.059 0.025 0.000 0.896 630 L HN 0.157 nan 8.230 nan 0.000 0.433 631 V N -0.337 119.642 119.914 0.109 0.000 2.358 631 V HA -0.200 3.923 4.120 0.004 0.000 0.246 631 V C 2.594 178.771 176.094 0.137 0.000 1.047 631 V CA 1.730 64.096 62.300 0.110 0.000 1.035 631 V CB -0.675 31.210 31.823 0.105 0.000 0.658 631 V HN 0.455 nan 8.190 nan 0.000 0.452 632 E N -0.048 120.269 120.200 0.195 0.000 2.150 632 E HA -0.129 4.224 4.350 0.004 0.000 0.193 632 E C 2.141 178.860 176.600 0.198 0.000 0.985 632 E CA 1.155 57.702 56.400 0.244 0.000 0.814 632 E CB -0.230 29.661 29.700 0.318 0.000 0.752 632 E HN 0.580 nan 8.360 nan 0.000 0.466 633 I N 1.660 122.374 120.570 0.240 0.000 2.252 633 I HA -0.244 3.928 4.170 0.004 0.000 0.245 633 I C 2.098 178.293 176.117 0.130 0.000 1.102 633 I CA 0.837 62.296 61.300 0.265 0.000 1.385 633 I CB -0.266 37.954 38.000 0.366 0.000 1.064 633 I HN 0.046 nan 8.210 nan 0.000 0.414 634 N N 0.771 119.527 118.700 0.093 0.000 2.309 634 N HA -0.091 4.652 4.740 0.004 0.000 0.182 634 N C 1.972 177.487 175.510 0.009 0.000 1.018 634 N CA 1.236 54.306 53.050 0.033 0.000 0.876 634 N CB 0.022 38.527 38.487 0.030 0.000 0.972 634 N HN 0.378 nan 8.380 nan 0.000 0.434 635 I N 1.252 121.820 120.570 -0.003 0.000 2.252 635 I HA -0.210 3.962 4.170 0.004 0.000 0.245 635 I C 2.447 178.466 176.117 -0.163 0.000 1.102 635 I CA 0.672 61.916 61.300 -0.092 0.000 1.385 635 I CB -0.234 37.674 38.000 -0.153 0.000 1.064 635 I HN 0.042 nan 8.210 nan 0.000 0.414 636 A N 0.334 123.036 122.820 -0.197 0.000 1.908 636 A HA -0.170 4.152 4.320 0.004 0.000 0.218 636 A C 2.423 179.995 177.584 -0.021 0.000 1.181 636 A CA 1.800 53.682 52.037 -0.258 0.000 0.627 636 A CB -0.972 17.605 19.000 -0.705 0.000 0.818 636 A HN 0.246 nan 8.150 nan 0.000 0.445 637 V N -0.068 119.858 119.914 0.020 0.000 2.295 637 V HA -0.250 3.873 4.120 0.004 0.000 0.246 637 V C 2.583 178.708 176.094 0.052 0.000 1.049 637 V CA 2.007 64.344 62.300 0.061 0.000 1.024 637 V CB -0.706 31.073 31.823 -0.074 0.000 0.648 637 V HN 0.571 nan 8.190 nan 0.000 0.447 638 L N -1.316 119.908 121.223 0.001 0.000 2.046 638 L HA -0.210 4.133 4.340 0.004 0.000 0.208 638 L C 2.491 179.414 176.870 0.089 0.000 1.077 638 L CA 1.978 56.828 54.840 0.017 0.000 0.747 638 L CB -0.726 41.335 42.059 0.005 0.000 0.896 638 L HN 0.422 nan 8.230 nan 0.000 0.432 639 Y N 0.232 120.494 120.300 -0.064 0.000 2.224 639 Y HA -0.251 4.302 4.550 0.004 0.000 0.289 639 Y C 2.667 178.558 175.900 -0.014 0.000 1.146 639 Y CA 1.653 59.704 58.100 -0.081 0.000 1.182 639 Y CB -0.168 38.175 38.460 -0.194 0.000 0.983 639 Y HN 0.060 nan 8.280 nan 0.000 0.524 640 S N -0.164 115.525 115.700 -0.019 0.000 2.357 640 S HA -0.097 4.376 4.470 0.004 0.000 0.221 640 S C 1.721 176.305 174.600 -0.026 0.000 1.031 640 S CA 1.175 59.330 58.200 -0.074 0.000 0.982 640 S CB -0.578 62.682 63.200 0.101 0.000 0.853 640 S HN 0.422 nan 8.310 nan 0.000 0.458 641 F N 2.116 122.013 119.950 -0.088 0.000 2.102 641 F HA -0.101 4.428 4.527 0.005 0.000 0.298 641 F C 2.645 178.390 175.800 -0.092 0.000 1.105 641 F CA 1.153 59.121 58.000 -0.054 0.000 1.239 641 F CB -0.795 38.203 39.000 -0.004 0.000 0.991 641 F HN 0.197 nan 8.300 nan 0.000 0.474 642 Q N -0.600 119.241 119.800 0.069 0.000 2.124 642 Q HA -0.167 4.176 4.340 0.004 0.000 0.202 642 Q C 2.336 178.269 176.000 -0.112 0.000 0.977 642 Q CA 1.873 57.661 55.803 -0.025 0.000 0.850 642 Q CB -0.374 28.348 28.738 -0.027 0.000 0.901 642 Q HN 0.254 nan 8.270 nan 0.000 0.429 643 S N 0.764 116.323 115.700 -0.235 0.000 2.402 643 S HA -0.102 4.371 4.470 0.004 0.000 0.229 643 S C 0.813 175.303 174.600 -0.185 0.000 1.021 643 S CA 1.106 59.137 58.200 -0.282 0.000 0.974 643 S CB -0.000 62.886 63.200 -0.523 0.000 0.800 643 S HN 0.322 nan 8.310 nan 0.000 0.484 644 D N 0.517 120.819 120.400 -0.164 0.000 2.340 644 D HA 0.177 4.820 4.640 0.004 0.000 0.217 644 D C 0.011 176.248 176.300 -0.104 0.000 1.081 644 D CA 0.097 54.016 54.000 -0.135 0.000 0.842 644 D CB 0.067 40.766 40.800 -0.168 0.000 0.934 644 D HN 0.256 nan 8.370 nan 0.000 0.511 645 K N -0.409 119.941 120.400 -0.084 0.000 3.125 645 K HA -0.128 4.195 4.320 0.004 0.000 0.268 645 K C -0.778 175.796 176.600 -0.044 0.000 1.078 645 K CA 0.098 56.349 56.287 -0.059 0.000 0.775 645 K CB -1.651 30.812 32.500 -0.060 0.000 1.253 645 K HN 0.020 nan 8.250 nan 0.000 0.486 646 V N 1.387 121.290 119.914 -0.019 0.000 2.394 646 V HA 0.131 4.254 4.120 0.004 0.000 0.282 646 V C 0.869 177.051 176.094 0.146 0.000 1.031 646 V CA -0.647 61.679 62.300 0.043 0.000 0.881 646 V CB 1.738 33.531 31.823 -0.050 0.000 0.982 646 V HN 0.224 nan 8.190 nan 0.000 0.451 647 T N 6.670 121.258 114.554 0.055 0.000 2.905 647 T HA 0.327 4.680 4.350 0.004 0.000 0.299 647 T C -0.224 174.536 174.700 0.101 0.000 1.024 647 T CA 0.946 63.003 62.100 -0.072 0.000 1.151 647 T CB 0.015 68.672 68.868 -0.352 0.000 0.987 647 T HN 0.572 nan 8.240 nan 0.000 0.535 648 I N 2.364 122.943 120.570 0.015 0.000 3.004 648 I HA 0.621 4.794 4.170 0.004 0.000 0.305 648 I C -1.502 174.652 176.117 0.062 0.000 1.312 648 I CA -1.013 60.339 61.300 0.088 0.000 0.992 648 I CB 2.049 40.038 38.000 -0.019 0.000 1.282 648 I HN 0.429 nan 8.210 nan 0.000 0.449 649 V N 4.795 124.804 119.914 0.159 0.000 2.656 649 V HA 0.453 4.575 4.120 0.004 0.000 0.307 649 V C -1.100 175.054 176.094 0.099 0.000 1.051 649 V CA -0.318 62.069 62.300 0.146 0.000 0.893 649 V CB 2.191 34.178 31.823 0.273 0.000 0.999 649 V HN 0.872 nan 8.190 nan 0.000 0.426 650 D N 3.932 124.371 120.400 0.064 0.000 2.358 650 D HA 0.161 4.803 4.640 0.004 0.000 0.244 650 D C 1.208 177.524 176.300 0.027 0.000 1.163 650 D CA 0.234 54.259 54.000 0.042 0.000 0.945 650 D CB 0.486 41.288 40.800 0.004 0.000 1.152 650 D HN 0.730 nan 8.370 nan 0.000 0.451 651 H N -0.265 118.756 119.070 -0.082 0.000 2.495 651 H HA -0.082 4.477 4.556 0.004 0.000 0.287 651 H C 0.914 176.140 175.328 -0.170 0.000 1.033 651 H CA 1.024 56.983 56.048 -0.149 0.000 1.307 651 H CB -0.452 29.175 29.762 -0.225 0.000 1.401 651 H HN 0.516 nan 8.280 nan 0.000 0.555 652 H N 1.349 120.252 119.070 -0.277 0.000 2.307 652 H HA -0.002 4.556 4.556 0.004 0.000 0.303 652 H C 2.296 177.612 175.328 -0.019 0.000 1.073 652 H CA 1.419 57.387 56.048 -0.133 0.000 1.338 652 H CB 0.080 29.733 29.762 -0.181 0.000 1.389 652 H HN 0.342 nan 8.280 nan 0.000 0.503 653 S N 1.118 116.881 115.700 0.104 0.000 2.356 653 S HA -0.132 4.341 4.470 0.004 0.000 0.223 653 S C 2.511 177.184 174.600 0.121 0.000 1.032 653 S CA 0.970 59.229 58.200 0.098 0.000 1.005 653 S CB -0.395 62.854 63.200 0.081 0.000 0.867 653 S HN 0.523 nan 8.310 nan 0.000 0.449 654 A N 1.830 124.724 122.820 0.123 0.000 1.908 654 A HA -0.146 4.177 4.320 0.004 0.000 0.218 654 A C 2.467 180.156 177.584 0.175 0.000 1.181 654 A CA 2.201 54.330 52.037 0.154 0.000 0.627 654 A CB -1.383 17.700 19.000 0.138 0.000 0.818 654 A HN 0.657 nan 8.150 nan 0.000 0.445 655 T N -2.264 112.378 114.554 0.147 0.000 2.896 655 T HA -0.067 4.286 4.350 0.004 0.000 0.263 655 T C 1.735 176.567 174.700 0.221 0.000 1.050 655 T CA 1.306 63.517 62.100 0.184 0.000 1.140 655 T CB -0.265 68.677 68.868 0.125 0.000 0.877 655 T HN 0.614 nan 8.240 nan 0.000 0.457 656 E N 1.386 121.686 120.200 0.168 0.000 2.077 656 E HA -0.140 4.213 4.350 0.004 0.000 0.193 656 E C 2.318 179.001 176.600 0.139 0.000 0.989 656 E CA 1.384 57.868 56.400 0.140 0.000 0.800 656 E CB -0.347 29.419 29.700 0.110 0.000 0.746 656 E HN 0.480 nan 8.360 nan 0.000 0.452 657 S N -0.102 115.691 115.700 0.157 0.000 2.370 657 S HA -0.156 4.316 4.470 0.004 0.000 0.226 657 S C 1.498 176.214 174.600 0.193 0.000 1.033 657 S CA 1.168 59.462 58.200 0.156 0.000 1.011 657 S CB -0.460 62.839 63.200 0.164 0.000 0.852 657 S HN 0.421 nan 8.310 nan 0.000 0.457 658 F N 2.264 122.284 119.950 0.116 0.000 2.171 658 F HA -0.069 4.460 4.527 0.004 0.000 0.300 658 F C 1.812 177.705 175.800 0.154 0.000 1.090 658 F CA 0.912 59.000 58.000 0.147 0.000 1.293 658 F CB -0.263 38.808 39.000 0.118 0.000 1.013 658 F HN 0.092 nan 8.300 nan 0.000 0.486 659 I N 0.655 121.249 120.570 0.040 0.000 2.226 659 I HA -0.288 3.885 4.170 0.004 0.000 0.245 659 I C 2.247 178.304 176.117 -0.099 0.000 1.100 659 I CA 1.491 62.763 61.300 -0.048 0.000 1.374 659 I CB -1.247 36.802 38.000 0.081 0.000 1.057 659 I HN 0.206 nan 8.210 nan 0.000 0.413 660 K N -0.482 119.903 120.400 -0.025 0.000 2.026 660 K HA -0.244 4.079 4.320 0.004 0.000 0.208 660 K C 2.200 178.782 176.600 -0.030 0.000 1.048 660 K CA 1.507 57.786 56.287 -0.014 0.000 0.929 660 K CB -0.405 32.113 32.500 0.030 0.000 0.713 660 K HN 0.269 nan 8.250 nan 0.000 0.439 661 H N 1.118 120.110 119.070 -0.129 0.000 2.289 661 H HA -0.163 4.395 4.556 0.004 0.000 0.296 661 H C 2.032 177.237 175.328 -0.204 0.000 1.091 661 H CA 2.341 58.301 56.048 -0.146 0.000 1.274 661 H CB -0.187 29.490 29.762 -0.142 0.000 1.364 661 H HN 0.106 nan 8.280 nan 0.000 0.490 662 M N 0.073 119.353 119.600 -0.533 0.000 2.080 662 M HA -0.202 4.281 4.480 0.004 0.000 0.260 662 M C 1.996 178.210 176.300 -0.144 0.000 1.068 662 M CA 2.275 57.306 55.300 -0.449 0.000 1.109 662 M CB -0.074 32.228 32.600 -0.497 0.000 1.342 662 M HN 0.463 nan 8.290 nan 0.000 0.405 663 E N -0.013 120.100 120.200 -0.146 0.000 2.051 663 E HA -0.243 4.110 4.350 0.004 0.000 0.192 663 E C 1.716 178.300 176.600 -0.027 0.000 0.991 663 E CA 1.614 57.965 56.400 -0.081 0.000 0.799 663 E CB -0.356 29.292 29.700 -0.086 0.000 0.748 663 E HN 0.585 nan 8.360 nan 0.000 0.449 664 N N 0.786 119.449 118.700 -0.062 0.000 2.104 664 N HA -0.193 4.549 4.740 0.004 0.000 0.190 664 N C 1.672 177.151 175.510 -0.052 0.000 1.024 664 N CA 1.201 54.228 53.050 -0.038 0.000 0.853 664 N CB 0.108 38.587 38.487 -0.015 0.000 1.008 664 N HN 0.064 nan 8.380 nan 0.000 0.424 665 E N -0.414 119.695 120.200 -0.152 0.000 2.051 665 E HA -0.187 4.166 4.350 0.004 0.000 0.192 665 E C 1.828 178.373 176.600 -0.091 0.000 0.991 665 E CA 0.978 57.270 56.400 -0.180 0.000 0.799 665 E CB -0.552 28.922 29.700 -0.377 0.000 0.748 665 E HN 0.550 nan 8.360 nan 0.000 0.449 666 Y N 1.099 121.325 120.300 -0.125 0.000 2.128 666 Y HA -0.213 4.340 4.550 0.005 0.000 0.284 666 Y C 2.688 178.555 175.900 -0.054 0.000 1.154 666 Y CA 1.734 59.795 58.100 -0.065 0.000 1.149 666 Y CB -0.261 38.166 38.460 -0.055 0.000 0.976 666 Y HN -0.021 nan 8.280 nan 0.000 0.505 667 R N -1.546 119.009 120.500 0.092 0.000 2.075 667 R HA -0.128 4.214 4.340 0.004 0.000 0.232 667 R C 2.079 178.382 176.300 0.005 0.000 1.126 667 R CA 1.777 57.897 56.100 0.034 0.000 0.963 667 R CB -0.621 29.689 30.300 0.017 0.000 0.858 667 R HN 0.318 nan 8.270 nan 0.000 0.435 668 C N -1.478 117.820 119.300 -0.004 0.000 2.674 668 C HA 0.275 4.737 4.460 0.004 0.000 0.276 668 C C 2.088 177.067 174.990 -0.018 0.000 1.300 668 C CA -0.293 58.723 59.018 -0.004 0.000 1.732 668 C CB -0.265 27.484 27.740 0.015 0.000 2.076 668 C HN 0.429 nan 8.230 nan 0.000 0.548 669 R N -0.034 120.437 120.500 -0.048 0.000 2.453 669 R HA 0.266 4.609 4.340 0.004 0.000 0.233 669 R C 1.403 177.649 176.300 -0.091 0.000 0.895 669 R CA 0.916 56.974 56.100 -0.069 0.000 1.028 669 R CB 0.439 30.677 30.300 -0.105 0.000 1.255 669 R HN 0.418 nan 8.270 nan 0.000 0.571 670 G N -0.122 108.615 108.800 -0.106 0.000 2.141 670 G HA2 -0.147 3.816 3.960 0.004 0.000 0.242 670 G HA3 -0.147 3.816 3.960 0.004 0.000 0.242 670 G C 0.106 174.843 174.900 -0.271 0.000 0.982 670 G CA 0.020 45.051 45.100 -0.115 0.000 0.662 670 G HN 0.792 nan 8.290 nan 0.000 0.527 671 G N -2.396 106.106 108.800 -0.496 0.000 2.328 671 G HA2 0.535 4.498 3.960 0.004 0.000 0.299 671 G HA3 0.535 4.498 3.960 0.004 0.000 0.299 671 G C -0.917 173.647 174.900 -0.559 0.000 1.435 671 G CA 0.330 44.923 45.100 -0.844 0.000 0.865 671 G HN 1.793 nan 8.290 nan 0.000 0.601 672 C N 2.475 121.505 119.300 -0.450 0.000 3.102 672 C HA 0.657 5.120 4.460 0.004 0.000 0.363 672 C C -2.508 172.413 174.990 -0.113 0.000 1.048 672 C CA -1.162 57.745 59.018 -0.185 0.000 1.330 672 C CB 0.647 28.338 27.740 -0.082 0.000 1.771 672 C HN 0.684 nan 8.230 nan 0.000 0.526 673 P HA 0.457 nan 4.420 nan 0.000 0.271 673 P C -0.712 176.499 177.300 -0.148 0.000 1.216 673 P CA 0.429 63.193 63.100 -0.560 0.000 0.776 673 P CB 1.273 32.354 31.700 -1.032 0.000 0.881 674 A N 1.931 124.732 122.820 -0.032 0.000 2.488 674 A HA 0.422 4.744 4.320 0.004 0.000 0.295 674 A C -1.311 176.338 177.584 0.109 0.000 1.045 674 A CA -0.507 51.602 52.037 0.120 0.000 0.703 674 A CB 1.189 20.382 19.000 0.322 0.000 1.271 674 A HN 0.438 nan 8.150 nan 0.000 0.400 675 D N 1.938 122.387 120.400 0.082 0.000 2.427 675 D HA 0.220 4.863 4.640 0.004 0.000 0.226 675 D C 0.707 177.144 176.300 0.230 0.000 1.076 675 D CA -0.440 53.637 54.000 0.128 0.000 0.849 675 D CB 0.513 41.330 40.800 0.027 0.000 1.052 675 D HN 0.593 nan 8.370 nan 0.000 0.515 676 W N 3.963 125.308 121.300 0.075 0.000 2.355 676 W HA -0.213 4.450 4.660 0.005 0.000 0.309 676 W C 1.742 178.301 176.519 0.068 0.000 1.206 676 W CA 0.973 58.349 57.345 0.053 0.000 1.284 676 W CB 0.010 29.476 29.460 0.009 0.000 1.145 676 W HN 0.299 nan 8.180 nan 0.000 0.502 677 V N -0.094 120.141 119.914 0.534 0.000 2.439 677 V HA -0.332 3.790 4.120 0.004 0.000 0.253 677 V C 1.480 177.689 176.094 0.192 0.000 1.074 677 V CA 2.202 64.742 62.300 0.399 0.000 1.076 677 V CB -0.851 31.212 31.823 0.400 0.000 0.664 677 V HN 0.345 nan 8.190 nan 0.000 0.461 678 W N -1.879 119.417 121.300 -0.008 0.000 2.735 678 W HA 0.269 4.931 4.660 0.004 0.000 0.264 678 W C 2.133 178.560 176.519 -0.154 0.000 1.233 678 W CA -0.197 57.111 57.345 -0.062 0.000 1.408 678 W CB -0.161 29.281 29.460 -0.030 0.000 1.038 678 W HN 0.055 nan 8.180 nan 0.000 0.603 679 I N 0.128 120.686 120.570 -0.020 0.000 2.252 679 I HA -0.100 4.073 4.170 0.004 0.000 0.245 679 I C 0.737 176.681 176.117 -0.289 0.000 1.102 679 I CA 0.854 62.021 61.300 -0.222 0.000 1.385 679 I CB -1.596 36.213 38.000 -0.319 0.000 1.064 679 I HN -0.409 nan 8.210 nan 0.000 0.414 680 V N 3.877 123.523 119.914 -0.448 0.000 2.529 680 V HA 0.045 4.168 4.120 0.004 0.000 0.292 680 V C -1.852 174.074 176.094 -0.280 0.000 1.028 680 V CA -0.918 61.100 62.300 -0.470 0.000 1.074 680 V CB 0.015 31.301 31.823 -0.895 0.000 0.958 680 V HN 0.137 nan 8.190 nan 0.000 0.481 681 P HA 0.158 nan 4.420 nan 0.000 0.270 681 P C -1.941 175.234 177.300 -0.209 0.000 1.223 681 P CA -1.197 61.783 63.100 -0.200 0.000 0.785 681 P CB 0.066 31.646 31.700 -0.201 0.000 0.923 682 P HA 0.037 nan 4.420 nan 0.000 0.245 682 P C 0.020 177.210 177.300 -0.184 0.000 1.212 682 P CA 1.029 64.015 63.100 -0.190 0.000 0.774 682 P CB 0.085 31.668 31.700 -0.195 0.000 0.999 683 M N -4.308 115.142 119.600 -0.249 0.000 2.572 683 M HA 0.556 5.039 4.480 0.004 0.000 0.299 683 M C -0.163 176.035 176.300 -0.171 0.000 1.205 683 M CA -0.608 54.568 55.300 -0.206 0.000 0.876 683 M CB 2.057 34.523 32.600 -0.224 0.000 1.728 683 M HN -0.355 nan 8.290 nan 0.000 0.458 684 S N 0.379 116.032 115.700 -0.077 0.000 3.473 684 S HA -0.193 4.280 4.470 0.004 0.000 0.339 684 S C 1.125 175.700 174.600 -0.042 0.000 1.148 684 S CA 0.891 59.082 58.200 -0.016 0.000 0.969 684 S CB -2.140 61.128 63.200 0.114 0.000 0.936 684 S HN 1.218 nan 8.310 nan 0.000 0.530 685 G N 2.190 110.943 108.800 -0.078 0.000 2.574 685 G HA2 -0.354 3.608 3.960 0.004 0.000 0.220 685 G HA3 -0.354 3.608 3.960 0.004 0.000 0.220 685 G C 1.469 176.281 174.900 -0.146 0.000 1.173 685 G CA 1.723 46.799 45.100 -0.039 0.000 0.772 685 G HN 1.305 nan 8.290 nan 0.000 0.585 686 S N 0.626 115.989 115.700 -0.562 0.000 2.522 686 S HA 0.057 4.529 4.470 0.004 0.000 0.227 686 S C 2.126 176.682 174.600 -0.073 0.000 0.986 686 S CA 0.871 58.582 58.200 -0.816 0.000 0.929 686 S CB -0.386 61.991 63.200 -1.371 0.000 0.769 686 S HN 0.749 nan 8.310 nan 0.000 0.529 687 I N 0.967 121.538 120.570 0.002 0.000 3.812 687 I HA 0.266 4.439 4.170 0.004 0.000 0.320 687 I C 0.465 176.697 176.117 0.192 0.000 1.276 687 I CA -0.254 61.115 61.300 0.116 0.000 1.164 687 I CB -0.611 37.455 38.000 0.108 0.000 1.009 687 I HN 0.234 nan 8.210 nan 0.000 0.431 688 T N -1.880 112.787 114.554 0.188 0.000 2.895 688 T HA 0.496 4.848 4.350 0.004 0.000 0.283 688 T C -1.849 173.011 174.700 0.267 0.000 1.014 688 T CA -1.923 60.300 62.100 0.205 0.000 1.037 688 T CB 1.849 70.792 68.868 0.127 0.000 1.006 688 T HN -0.107 nan 8.240 nan 0.000 0.468 689 P HA 0.034 nan 4.420 nan 0.000 0.236 689 P C 1.723 179.208 177.300 0.308 0.000 1.177 689 P CA 0.331 63.598 63.100 0.278 0.000 0.773 689 P CB -0.351 31.461 31.700 0.188 0.000 0.878 690 V N -3.887 116.172 119.914 0.242 0.000 2.515 690 V HA -0.188 3.935 4.120 0.004 0.000 0.250 690 V C 2.259 178.460 176.094 0.179 0.000 1.058 690 V CA 1.065 63.480 62.300 0.190 0.000 1.064 690 V CB -2.178 29.683 31.823 0.063 0.000 0.675 690 V HN -0.105 nan 8.190 nan 0.000 0.461 691 F N 1.837 121.812 119.950 0.041 0.000 2.120 691 F HA -0.205 4.325 4.527 0.004 0.000 0.300 691 F C 2.510 178.459 175.800 0.249 0.000 1.095 691 F CA 2.429 60.458 58.000 0.049 0.000 1.249 691 F CB -0.259 38.681 39.000 -0.099 0.000 0.995 691 F HN 0.282 nan 8.300 nan 0.000 0.480 692 H N -1.397 117.983 119.070 0.516 0.000 2.539 692 H HA 0.078 4.636 4.556 0.004 0.000 0.269 692 H C 0.413 175.985 175.328 0.407 0.000 0.980 692 H CA 0.156 56.471 56.048 0.445 0.000 1.152 692 H CB -0.090 29.921 29.762 0.416 0.000 1.407 692 H HN 0.217 nan 8.280 nan 0.000 0.564 693 Q N 2.429 122.507 119.800 0.463 0.000 2.314 693 Q HA 0.088 4.430 4.340 0.004 0.000 0.257 693 Q C -0.452 175.782 176.000 0.389 0.000 0.975 693 Q CA -0.213 55.809 55.803 0.364 0.000 0.933 693 Q CB 0.420 29.337 28.738 0.298 0.000 1.195 693 Q HN 0.276 nan 8.270 nan 0.000 0.426 694 E N 3.837 124.218 120.200 0.302 0.000 2.413 694 E HA 0.167 4.520 4.350 0.004 0.000 0.263 694 E C -0.406 176.332 176.600 0.229 0.000 1.015 694 E CA 0.457 56.993 56.400 0.226 0.000 0.916 694 E CB 0.668 30.486 29.700 0.197 0.000 0.947 694 E HN 0.601 nan 8.360 nan 0.000 0.440 695 M N 2.459 122.198 119.600 0.233 0.000 2.501 695 M HA 0.402 4.884 4.480 0.004 0.000 0.293 695 M C -1.029 175.397 176.300 0.211 0.000 1.192 695 M CA -0.677 54.780 55.300 0.260 0.000 0.886 695 M CB 1.777 34.575 32.600 0.329 0.000 1.710 695 M HN 0.228 nan 8.290 nan 0.000 0.457 696 L N 1.949 123.317 121.223 0.241 0.000 2.322 696 L HA 0.528 4.870 4.340 0.004 0.000 0.281 696 L C -0.500 176.492 176.870 0.203 0.000 1.014 696 L CA -0.445 54.541 54.840 0.244 0.000 0.815 696 L CB 1.635 43.898 42.059 0.340 0.000 1.247 696 L HN 0.745 nan 8.230 nan 0.000 0.421 697 N N 3.168 121.974 118.700 0.177 0.000 2.417 697 N HA 0.539 5.281 4.740 0.004 0.000 0.274 697 N C -1.668 173.930 175.510 0.146 0.000 0.987 697 N CA -0.354 52.728 53.050 0.053 0.000 0.912 697 N CB 1.435 39.951 38.487 0.048 0.000 1.177 697 N HN 0.510 nan 8.380 nan 0.000 0.490 698 Y N 0.118 120.433 120.300 0.024 0.000 2.705 698 Y HA 0.505 5.058 4.550 0.004 0.000 0.332 698 Y C -1.298 174.602 175.900 0.000 0.000 1.221 698 Y CA -1.343 56.767 58.100 0.017 0.000 1.059 698 Y CB 0.975 39.462 38.460 0.044 0.000 1.298 698 Y HN 0.192 nan 8.280 nan 0.000 0.459 699 R N 1.819 122.423 120.500 0.174 0.000 2.337 699 R HA 0.603 4.945 4.340 0.004 0.000 0.319 699 R C -1.413 174.945 176.300 0.097 0.000 0.954 699 R CA -0.526 55.608 56.100 0.058 0.000 0.840 699 R CB 1.221 31.532 30.300 0.017 0.000 1.164 699 R HN 0.607 nan 8.270 nan 0.000 0.472 700 L N 2.144 123.398 121.223 0.052 0.000 2.343 700 L HA 0.530 4.873 4.340 0.004 0.000 0.275 700 L C 0.656 177.538 176.870 0.020 0.000 1.056 700 L CA -0.740 54.136 54.840 0.059 0.000 0.804 700 L CB 1.829 43.916 42.059 0.046 0.000 1.203 700 L HN 0.626 nan 8.230 nan 0.000 0.440 701 T N -0.799 113.778 114.554 0.039 0.000 2.940 701 T HA 0.561 4.914 4.350 0.004 0.000 0.288 701 T C -2.600 172.149 174.700 0.083 0.000 1.033 701 T CA -2.249 59.868 62.100 0.029 0.000 1.033 701 T CB 1.568 70.454 68.868 0.031 0.000 1.079 701 T HN 0.219 nan 8.240 nan 0.000 0.496 702 P HA 0.270 nan 4.420 nan 0.000 0.267 702 P C -0.521 176.701 177.300 -0.129 0.000 1.201 702 P CA -0.054 63.018 63.100 -0.048 0.000 0.775 702 P CB 0.406 32.072 31.700 -0.057 0.000 0.854 703 S N 0.544 116.117 115.700 -0.212 0.000 2.570 703 S HA 0.643 5.115 4.470 0.004 0.000 0.270 703 S C -1.341 173.058 174.600 -0.334 0.000 1.149 703 S CA -0.860 57.203 58.200 -0.228 0.000 0.837 703 S CB 0.696 63.841 63.200 -0.092 0.000 1.124 703 S HN 0.117 nan 8.310 nan 0.000 0.465 704 F N 1.423 121.352 119.950 -0.036 0.000 2.408 704 F HA 0.596 5.126 4.527 0.004 0.000 0.344 704 F C 0.861 176.670 175.800 0.015 0.000 1.112 704 F CA -0.291 57.708 58.000 -0.002 0.000 1.096 704 F CB 1.328 40.309 39.000 -0.032 0.000 1.129 704 F HN 0.495 nan 8.300 nan 0.000 0.486 705 E N 2.379 122.727 120.200 0.248 0.000 2.277 705 E HA 0.264 4.617 4.350 0.004 0.000 0.266 705 E C -0.976 175.797 176.600 0.289 0.000 0.901 705 E CA -0.815 55.682 56.400 0.162 0.000 0.782 705 E CB 1.927 31.677 29.700 0.084 0.000 1.228 705 E HN 0.559 nan 8.360 nan 0.000 0.424 706 Y N 0.983 121.299 120.300 0.027 0.000 2.357 706 Y HA 0.040 4.592 4.550 0.004 0.000 0.340 706 Y C 1.194 177.087 175.900 -0.011 0.000 1.260 706 Y CA -0.253 57.849 58.100 0.004 0.000 1.425 706 Y CB 0.912 39.364 38.460 -0.014 0.000 1.326 706 Y HN 0.350 nan 8.280 nan 0.000 0.580 707 Q N 1.687 121.541 119.800 0.090 0.000 2.501 707 Q HA 0.562 4.904 4.340 0.004 0.000 0.288 707 Q C -3.061 172.883 176.000 -0.092 0.000 1.051 707 Q CA -2.422 53.382 55.803 0.002 0.000 0.788 707 Q CB 1.733 30.461 28.738 -0.017 0.000 1.469 707 Q HN 0.285 nan 8.270 nan 0.000 0.416 708 P HA 0.152 nan 4.420 nan 0.000 0.274 708 P C -0.883 176.187 177.300 -0.384 0.000 1.237 708 P CA -0.222 62.751 63.100 -0.212 0.000 0.793 708 P CB 0.411 32.006 31.700 -0.175 0.000 0.977 709 D N 2.607 122.668 120.400 -0.565 0.000 2.424 709 D HA 0.005 4.648 4.640 0.004 0.000 0.244 709 D C -1.286 174.334 176.300 -1.135 0.000 1.134 709 D CA -0.748 52.622 54.000 -1.049 0.000 0.881 709 D CB 0.613 40.494 40.800 -1.532 0.000 1.191 709 D HN 0.270 nan 8.370 nan 0.000 0.445 710 P HA -0.093 nan 4.420 nan 0.000 0.225 710 P C 1.379 178.129 177.300 -0.917 0.000 1.156 710 P CA 0.785 63.277 63.100 -1.014 0.000 0.787 710 P CB -0.090 30.796 31.700 -1.358 0.000 0.802 711 W N 0.482 121.320 121.300 -0.770 0.000 2.465 711 W HA 0.061 4.724 4.660 0.004 0.000 0.268 711 W C 1.334 177.860 176.519 0.012 0.000 1.242 711 W CA 0.420 57.623 57.345 -0.237 0.000 1.248 711 W CB -2.181 27.308 29.460 0.047 0.000 1.118 711 W HN -0.179 nan 8.180 nan 0.000 0.587 712 N N 0.448 119.007 118.700 -0.236 0.000 2.409 712 N HA -0.075 4.667 4.740 0.004 0.000 0.179 712 N C 1.566 177.055 175.510 -0.035 0.000 1.032 712 N CA 2.203 55.213 53.050 -0.068 0.000 0.898 712 N CB -0.383 37.993 38.487 -0.185 0.000 0.971 712 N HN 0.526 nan 8.380 nan 0.000 0.441 713 T N -3.921 110.579 114.554 -0.091 0.000 2.955 713 T HA 0.060 4.413 4.350 0.004 0.000 0.251 713 T C 0.606 175.300 174.700 -0.010 0.000 1.002 713 T CA -0.235 61.832 62.100 -0.056 0.000 0.970 713 T CB -0.149 68.655 68.868 -0.106 0.000 1.091 713 T HN 0.078 nan 8.240 nan 0.000 0.495 714 H N 1.686 120.701 119.070 -0.091 0.000 2.848 714 H HA 0.447 5.005 4.556 0.004 0.000 0.341 714 H C -0.545 174.731 175.328 -0.088 0.000 1.060 714 H CA -0.124 55.850 56.048 -0.124 0.000 1.444 714 H CB 0.596 30.256 29.762 -0.170 0.000 1.446 714 H HN 0.046 nan 8.280 nan 0.000 0.583 715 V N 7.064 126.505 119.914 -0.788 0.000 2.353 715 V HA 0.019 4.141 4.120 0.004 0.000 0.264 715 V C -0.242 175.464 176.094 -0.647 0.000 1.049 715 V CA -0.495 61.523 62.300 -0.471 0.000 0.896 715 V CB -0.543 31.102 31.823 -0.297 0.000 1.025 715 V HN 0.727 nan 8.190 nan 0.000 0.475 716 W N 4.849 126.039 121.300 -0.184 0.000 2.216 716 W HA 0.294 4.956 4.660 0.004 0.000 0.326 716 W C 1.357 177.865 176.519 -0.018 0.000 1.319 716 W CA -0.278 57.072 57.345 0.008 0.000 1.213 716 W CB 0.764 30.289 29.460 0.108 0.000 1.171 716 W HN 0.501 nan 8.180 nan 0.000 0.557 717 K N 2.414 122.962 120.400 0.245 0.000 2.287 717 K HA 0.373 4.695 4.320 0.004 0.000 0.199 717 K C 0.875 177.569 176.600 0.157 0.000 1.061 717 K CA 0.642 57.012 56.287 0.137 0.000 0.976 717 K CB 0.320 32.860 32.500 0.067 0.000 0.898 717 K HN 0.715 nan 8.250 nan 0.000 0.492 718 G N 0.000 108.934 108.800 0.224 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.191 45.100 0.152 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925