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 2g6i_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 0.000 176.391 176.300 0.151 0.000 0.893 299 R CA 0.000 56.194 56.100 0.156 0.000 0.921 299 R CB 0.000 30.381 30.300 0.135 0.000 0.687 300 F N 4.975 124.984 119.950 0.098 0.000 2.404 300 F HA 0.494 5.024 4.527 0.004 0.000 0.345 300 F C 0.099 175.958 175.800 0.098 0.000 1.110 300 F CA -0.594 57.478 58.000 0.119 0.000 1.130 300 F CB 1.227 40.267 39.000 0.067 0.000 1.129 300 F HN 0.221 nan 8.300 nan 0.000 0.500 301 L N 4.465 125.825 121.223 0.229 0.000 2.322 301 L HA 0.495 4.838 4.340 0.004 0.000 0.281 301 L C -0.346 176.607 176.870 0.138 0.000 1.014 301 L CA -0.833 54.061 54.840 0.090 0.000 0.815 301 L CB 1.736 43.714 42.059 -0.135 0.000 1.247 301 L HN 0.542 nan 8.230 nan 0.000 0.421 302 K N 2.935 123.395 120.400 0.101 0.000 2.164 302 K HA 0.689 5.011 4.320 0.004 0.000 0.258 302 K C -0.904 175.722 176.600 0.044 0.000 0.951 302 K CA -0.743 55.590 56.287 0.077 0.000 0.844 302 K CB 2.782 35.308 32.500 0.043 0.000 1.099 302 K HN 0.408 nan 8.250 nan 0.000 0.435 303 V N -0.939 118.973 119.914 -0.002 0.000 2.735 303 V HA 0.592 4.714 4.120 0.004 0.000 0.310 303 V C -0.746 175.296 176.094 -0.088 0.000 1.061 303 V CA -0.953 61.339 62.300 -0.013 0.000 0.913 303 V CB 1.689 33.512 31.823 -0.001 0.000 1.005 303 V HN 0.796 nan 8.190 nan 0.000 0.428 304 K N 3.074 123.425 120.400 -0.082 0.000 2.318 304 K HA 0.470 4.792 4.320 0.004 0.000 0.249 304 K C -1.036 175.469 176.600 -0.158 0.000 0.942 304 K CA -0.732 55.423 56.287 -0.218 0.000 0.808 304 K CB 2.028 34.255 32.500 -0.455 0.000 1.189 304 K HN 0.907 nan 8.250 nan 0.000 0.428 305 N N 3.700 122.308 118.700 -0.153 0.000 2.437 305 N HA 0.107 4.850 4.740 0.004 0.000 0.259 305 N C -0.397 175.090 175.510 -0.039 0.000 0.983 305 N CA -0.365 52.701 53.050 0.026 0.000 0.937 305 N CB 0.478 38.995 38.487 0.051 0.000 1.122 305 N HN 0.655 nan 8.380 nan 0.000 0.499 306 W N 2.241 123.622 121.300 0.134 0.000 3.077 306 W HA 0.097 4.759 4.660 0.003 0.000 0.245 306 W C 1.704 178.285 176.519 0.104 0.000 1.316 306 W CA -0.172 57.247 57.345 0.124 0.000 1.537 306 W CB 0.330 29.884 29.460 0.157 0.000 1.131 306 W HN 0.658 nan 8.180 nan 0.000 0.695 307 E N -0.753 119.581 120.200 0.222 0.000 2.413 307 E HA -0.033 4.320 4.350 0.004 0.000 0.203 307 E C 1.961 178.579 176.600 0.030 0.000 0.957 307 E CA 1.470 57.910 56.400 0.066 0.000 0.950 307 E CB 0.179 29.837 29.700 -0.070 0.000 0.957 307 E HN 0.089 nan 8.360 nan 0.000 0.497 308 T N -3.320 111.250 114.554 0.025 0.000 3.043 308 T HA 0.189 4.542 4.350 0.004 0.000 0.272 308 T C 0.258 174.933 174.700 -0.042 0.000 0.990 308 T CA 0.254 62.350 62.100 -0.006 0.000 0.897 308 T CB 0.279 69.147 68.868 -0.001 0.000 1.111 308 T HN -0.057 nan 8.240 nan 0.000 0.529 309 D N 0.319 120.671 120.400 -0.080 0.000 3.006 309 D HA -0.130 4.512 4.640 0.004 0.000 0.208 309 D C 0.015 176.226 176.300 -0.148 0.000 1.116 309 D CA 0.629 54.538 54.000 -0.151 0.000 0.998 309 D CB -1.796 38.938 40.800 -0.110 0.000 1.124 309 D HN 0.470 nan 8.370 nan 0.000 0.413 310 V N 1.020 120.869 119.914 -0.109 0.000 2.540 310 V HA 0.120 4.243 4.120 0.004 0.000 0.297 310 V C 0.924 176.935 176.094 -0.138 0.000 1.024 310 V CA 0.055 62.294 62.300 -0.102 0.000 1.105 310 V CB 1.480 33.258 31.823 -0.075 0.000 0.938 310 V HN -0.053 nan 8.190 nan 0.000 0.482 311 V N 7.126 126.961 119.914 -0.131 0.000 2.513 311 V HA 0.534 4.656 4.120 0.004 0.000 0.299 311 V C -0.073 175.942 176.094 -0.132 0.000 1.035 311 V CA -0.530 61.686 62.300 -0.140 0.000 0.889 311 V CB 1.718 33.469 31.823 -0.121 0.000 0.988 311 V HN 0.628 nan 8.190 nan 0.000 0.440 312 L N 3.195 124.309 121.223 -0.182 0.000 2.341 312 L HA 0.692 5.034 4.340 0.004 0.000 0.267 312 L C -0.115 176.729 176.870 -0.044 0.000 1.009 312 L CA -0.455 54.254 54.840 -0.218 0.000 0.819 312 L CB 2.521 44.169 42.059 -0.685 0.000 1.323 312 L HN 0.536 nan 8.230 nan 0.000 0.425 313 T N -0.003 114.644 114.554 0.154 0.000 2.797 313 T HA 0.250 4.603 4.350 0.004 0.000 0.279 313 T C -0.920 174.040 174.700 0.433 0.000 0.991 313 T CA -0.467 61.800 62.100 0.279 0.000 0.979 313 T CB 1.577 70.617 68.868 0.286 0.000 0.943 313 T HN 0.445 nan 8.240 nan 0.000 0.444 314 D N 1.925 122.557 120.400 0.387 0.000 2.303 314 D HA 0.284 4.926 4.640 0.004 0.000 0.236 314 D C 0.729 177.120 176.300 0.151 0.000 1.068 314 D CA -0.427 53.744 54.000 0.285 0.000 0.830 314 D CB 1.710 42.720 40.800 0.350 0.000 1.109 314 D HN 0.631 nan 8.370 nan 0.000 0.496 315 T N 1.015 115.536 114.554 -0.054 0.000 2.955 315 T HA -0.030 4.322 4.350 0.004 0.000 0.251 315 T C 1.861 176.338 174.700 -0.372 0.000 1.002 315 T CA -0.223 61.689 62.100 -0.313 0.000 0.970 315 T CB 0.080 68.704 68.868 -0.407 0.000 1.091 315 T HN 0.244 nan 8.240 nan 0.000 0.495 316 L N 3.335 124.421 121.223 -0.228 0.000 2.127 316 L HA -0.136 4.207 4.340 0.004 0.000 0.211 316 L C 2.584 179.219 176.870 -0.392 0.000 1.089 316 L CA 1.975 56.681 54.840 -0.224 0.000 0.757 316 L CB -0.933 41.072 42.059 -0.091 0.000 0.899 316 L HN 0.592 nan 8.230 nan 0.000 0.434 317 H N -1.167 117.509 119.070 -0.657 0.000 2.489 317 H HA -0.160 4.398 4.556 0.004 0.000 0.295 317 H C 1.982 176.981 175.328 -0.549 0.000 1.082 317 H CA 1.549 56.909 56.048 -1.146 0.000 1.295 317 H CB -0.794 28.312 29.762 -1.093 0.000 1.380 317 H HN 0.450 nan 8.280 nan 0.000 0.548 318 L N 0.481 121.119 121.223 -0.975 0.000 2.191 318 L HA -0.123 4.219 4.340 0.004 0.000 0.212 318 L C 2.055 178.726 176.870 -0.331 0.000 1.103 318 L CA 1.057 55.523 54.840 -0.624 0.000 0.769 318 L CB -0.258 41.456 42.059 -0.576 0.000 0.908 318 L HN 0.103 nan 8.230 nan 0.000 0.438 319 K N -0.189 120.040 120.400 -0.284 0.000 2.487 319 K HA 0.077 4.400 4.320 0.004 0.000 0.192 319 K C 0.856 177.400 176.600 -0.094 0.000 1.027 319 K CA 0.117 56.313 56.287 -0.152 0.000 1.054 319 K CB -0.050 32.383 32.500 -0.112 0.000 0.824 319 K HN 0.078 nan 8.250 nan 0.000 0.510 320 S N 1.352 116.975 115.700 -0.128 0.000 2.505 320 S HA 0.102 4.574 4.470 0.004 0.000 0.276 320 S C 1.100 175.687 174.600 -0.022 0.000 1.274 320 S CA -0.090 58.090 58.200 -0.034 0.000 1.053 320 S CB 0.580 63.764 63.200 -0.027 0.000 0.919 320 S HN 0.439 nan 8.310 nan 0.000 0.490 321 T N 3.370 117.929 114.554 0.007 0.000 2.978 321 T HA 0.322 4.674 4.350 0.004 0.000 0.248 321 T C 0.828 175.537 174.700 0.016 0.000 1.018 321 T CA -0.258 61.846 62.100 0.006 0.000 1.026 321 T CB -0.284 68.590 68.868 0.010 0.000 1.032 321 T HN 0.484 nan 8.240 nan 0.000 0.485 322 L N 1.495 122.733 121.223 0.026 0.000 2.476 322 L HA 0.408 4.750 4.340 0.004 0.000 0.255 322 L C 0.541 177.429 176.870 0.029 0.000 1.218 322 L CA -0.439 54.416 54.840 0.024 0.000 0.819 322 L CB 0.368 42.440 42.059 0.020 0.000 1.119 322 L HN 0.261 nan 8.230 nan 0.000 0.485 323 E N -0.924 119.289 120.200 0.023 0.000 2.250 323 E HA 0.184 4.537 4.350 0.004 0.000 0.265 323 E C 0.231 176.848 176.600 0.029 0.000 1.033 323 E CA -0.075 56.340 56.400 0.025 0.000 0.888 323 E CB 1.532 31.242 29.700 0.017 0.000 1.151 323 E HN 0.705 nan 8.360 nan 0.000 0.412 324 T N -2.368 112.207 114.554 0.034 0.000 3.000 324 T HA 0.282 4.635 4.350 0.004 0.000 0.248 324 T C 1.316 176.034 174.700 0.030 0.000 1.034 324 T CA 0.506 62.628 62.100 0.036 0.000 1.060 324 T CB 0.396 69.295 68.868 0.052 0.000 0.983 324 T HN 0.746 nan 8.240 nan 0.000 0.482 325 G N 0.452 109.268 108.800 0.027 0.000 2.259 325 G HA2 -0.200 3.762 3.960 0.004 0.000 0.217 325 G HA3 -0.200 3.762 3.960 0.004 0.000 0.217 325 G C 0.252 175.169 174.900 0.027 0.000 1.001 325 G CA -0.233 44.883 45.100 0.027 0.000 0.627 325 G HN 0.754 nan 8.290 nan 0.000 0.501 326 C N 1.725 121.042 119.300 0.028 0.000 2.362 326 C HA 0.905 5.368 4.460 0.004 0.000 0.363 326 C C 0.986 175.985 174.990 0.014 0.000 1.220 326 C CA 0.492 59.527 59.018 0.027 0.000 2.379 326 C CB 0.946 28.706 27.740 0.032 0.000 2.351 326 C HN 0.978 nan 8.230 nan 0.000 0.582 327 T N -1.619 112.940 114.554 0.010 0.000 2.864 327 T HA 0.399 4.752 4.350 0.004 0.000 0.289 327 T C 0.212 174.905 174.700 -0.012 0.000 1.082 327 T CA -0.471 61.615 62.100 -0.023 0.000 1.009 327 T CB 1.108 69.944 68.868 -0.053 0.000 1.234 327 T HN 0.500 nan 8.240 nan 0.000 0.526 328 E N -0.546 119.614 120.200 -0.067 0.000 2.472 328 E HA 0.004 4.357 4.350 0.004 0.000 0.200 328 E C 1.017 177.746 176.600 0.215 0.000 1.046 328 E CA 1.109 57.518 56.400 0.015 0.000 0.871 328 E CB -0.301 29.377 29.700 -0.037 0.000 0.806 328 E HN 0.773 nan 8.360 nan 0.000 0.533 329 H N -1.583 117.492 119.070 0.009 0.000 2.893 329 H HA 0.408 4.967 4.556 0.004 0.000 0.270 329 H C -0.097 175.235 175.328 0.007 0.000 1.095 329 H CA -0.316 55.736 56.048 0.007 0.000 1.186 329 H CB 1.439 31.205 29.762 0.008 0.000 1.562 329 H HN -0.001 nan 8.280 nan 0.000 0.536 330 I N 0.760 121.400 120.570 0.117 0.000 2.710 330 I HA 0.189 4.361 4.170 0.004 0.000 0.290 330 I C -1.502 174.644 176.117 0.048 0.000 1.318 330 I CA -0.814 60.528 61.300 0.070 0.000 1.045 330 I CB 1.876 39.914 38.000 0.063 0.000 1.307 330 I HN 0.090 nan 8.210 nan 0.000 0.424 331 C N 7.822 127.144 119.300 0.037 0.000 2.295 331 C HA 0.577 5.039 4.460 0.004 0.000 0.331 331 C C 0.690 175.701 174.990 0.035 0.000 1.280 331 C CA -0.463 58.574 59.018 0.031 0.000 1.746 331 C CB 0.521 28.272 27.740 0.019 0.000 2.328 331 C HN 0.828 nan 8.230 nan 0.000 0.521 332 M N 5.058 124.683 119.600 0.041 0.000 2.771 332 M HA 0.209 4.692 4.480 0.004 0.000 0.341 332 M C 1.705 178.041 176.300 0.061 0.000 1.226 332 M CA -0.034 55.295 55.300 0.049 0.000 0.955 332 M CB 0.174 32.803 32.600 0.047 0.000 1.318 332 M HN 0.977 nan 8.290 nan 0.000 0.514 333 G N 1.161 109.996 108.800 0.059 0.000 2.479 333 G HA2 -0.192 3.770 3.960 0.004 0.000 0.220 333 G HA3 -0.192 3.770 3.960 0.004 0.000 0.220 333 G C 1.372 176.343 174.900 0.119 0.000 1.115 333 G CA 1.397 46.544 45.100 0.079 0.000 0.757 333 G HN 0.583 nan 8.290 nan 0.000 0.560 334 S N -0.469 115.297 115.700 0.110 0.000 2.554 334 S HA 0.389 4.861 4.470 0.004 0.000 0.226 334 S C 0.520 175.206 174.600 0.144 0.000 0.980 334 S CA -0.647 57.637 58.200 0.141 0.000 0.939 334 S CB 0.176 63.442 63.200 0.109 0.000 0.832 334 S HN -0.008 nan 8.310 nan 0.000 0.486 335 I N 2.637 123.281 120.570 0.123 0.000 2.416 335 I HA 0.237 4.410 4.170 0.004 0.000 0.288 335 I C 1.619 177.828 176.117 0.153 0.000 1.051 335 I CA -0.139 61.230 61.300 0.115 0.000 1.375 335 I CB 0.487 38.538 38.000 0.084 0.000 1.407 335 I HN 0.293 nan 8.210 nan 0.000 0.516 336 M N 5.781 125.482 119.600 0.169 0.000 2.117 336 M HA -0.051 4.432 4.480 0.004 0.000 0.262 336 M C 0.360 176.771 176.300 0.186 0.000 1.065 336 M CA 1.735 57.167 55.300 0.220 0.000 1.114 336 M CB -0.007 32.707 32.600 0.189 0.000 1.361 336 M HN 0.391 nan 8.290 nan 0.000 0.408 337 L N 0.461 121.758 121.223 0.122 0.000 2.470 337 L HA 0.394 4.737 4.340 0.004 0.000 0.253 337 L C -2.242 174.684 176.870 0.093 0.000 1.163 337 L CA -1.652 53.267 54.840 0.132 0.000 0.932 337 L CB -0.156 41.935 42.059 0.053 0.000 1.213 337 L HN -0.001 nan 8.230 nan 0.000 0.485 349 R N 2.120 122.596 120.500 -0.041 0.000 2.738 349 R HA 0.526 4.868 4.340 0.004 0.000 0.268 349 R C 0.082 176.350 176.300 -0.053 0.000 1.062 349 R CA 0.529 56.603 56.100 -0.044 0.000 1.158 349 R CB 0.934 31.205 30.300 -0.049 0.000 1.046 349 R HN 0.936 nan 8.270 nan 0.000 0.493 350 T N -2.235 112.286 114.554 -0.055 0.000 2.940 350 T HA 0.266 4.618 4.350 0.004 0.000 0.288 350 T C 0.886 175.514 174.700 -0.121 0.000 1.045 350 T CA -1.077 60.982 62.100 -0.068 0.000 1.018 350 T CB 1.721 70.566 68.868 -0.038 0.000 1.151 350 T HN 0.444 nan 8.240 nan 0.000 0.529 351 K N 0.542 120.841 120.400 -0.168 0.000 2.074 351 K HA -0.180 4.142 4.320 0.004 0.000 0.209 351 K C 1.571 178.018 176.600 -0.254 0.000 1.048 351 K CA 2.244 58.309 56.287 -0.369 0.000 0.926 351 K CB -0.477 31.854 32.500 -0.282 0.000 0.713 351 K HN 0.644 nan 8.250 nan 0.000 0.444 352 D N 1.097 121.484 120.400 -0.022 0.000 2.137 352 D HA -0.249 4.393 4.640 0.004 0.000 0.189 352 D C 2.063 178.411 176.300 0.081 0.000 0.998 352 D CA 1.966 56.021 54.000 0.091 0.000 0.839 352 D CB -0.400 40.433 40.800 0.055 0.000 0.962 352 D HN 0.446 nan 8.370 nan 0.000 0.446 353 Q N -0.265 119.543 119.800 0.014 0.000 2.230 353 Q HA -0.042 4.300 4.340 0.004 0.000 0.202 353 Q C 2.034 178.036 176.000 0.004 0.000 0.963 353 Q CA 0.597 56.411 55.803 0.017 0.000 0.866 353 Q CB -0.252 28.487 28.738 0.002 0.000 0.931 353 Q HN 0.262 nan 8.270 nan 0.000 0.452 354 L N 0.461 121.640 121.223 -0.074 0.000 2.072 354 L HA 0.042 4.384 4.340 0.004 0.000 0.205 354 L C 1.996 178.849 176.870 -0.029 0.000 1.079 354 L CA 1.362 56.154 54.840 -0.080 0.000 0.752 354 L CB -0.585 41.375 42.059 -0.165 0.000 0.906 354 L HN 0.118 nan 8.230 nan 0.000 0.436 355 F N 0.285 120.236 119.950 0.002 0.000 2.027 355 F HA -0.275 4.254 4.527 0.004 0.000 0.297 355 F C 0.048 175.841 175.800 -0.013 0.000 1.129 355 F CA 1.895 59.879 58.000 -0.027 0.000 1.195 355 F CB -1.968 37.017 39.000 -0.025 0.000 0.960 355 F HN 0.184 nan 8.300 nan 0.000 0.485 356 P HA -0.200 nan 4.420 nan 0.000 0.215 356 P C 1.737 179.109 177.300 0.120 0.000 1.157 356 P CA 1.585 64.763 63.100 0.130 0.000 0.874 356 P CB -0.153 31.608 31.700 0.102 0.000 0.790 357 L N -1.312 119.980 121.223 0.114 0.000 2.083 357 L HA -0.183 4.159 4.340 0.004 0.000 0.209 357 L C 2.481 179.460 176.870 0.181 0.000 1.083 357 L CA 1.658 56.573 54.840 0.125 0.000 0.752 357 L CB -1.176 40.939 42.059 0.094 0.000 0.899 357 L HN -0.023 nan 8.230 nan 0.000 0.433 358 A N 0.106 123.017 122.820 0.152 0.000 1.872 358 A HA -0.214 4.108 4.320 0.004 0.000 0.214 358 A C 2.407 180.097 177.584 0.176 0.000 1.187 358 A CA 1.683 53.807 52.037 0.144 0.000 0.614 358 A CB -0.382 18.516 19.000 -0.171 0.000 0.826 358 A HN 0.300 nan 8.150 nan 0.000 0.442 359 K N 0.028 120.503 120.400 0.124 0.000 2.032 359 K HA -0.240 4.082 4.320 0.004 0.000 0.209 359 K C 2.088 178.784 176.600 0.160 0.000 1.048 359 K CA 1.817 58.175 56.287 0.117 0.000 0.927 359 K CB -0.230 32.316 32.500 0.076 0.000 0.712 359 K HN 0.627 nan 8.250 nan 0.000 0.441 360 E N -0.199 120.100 120.200 0.165 0.000 2.049 360 E HA -0.261 4.092 4.350 0.004 0.000 0.198 360 E C 1.931 178.651 176.600 0.200 0.000 1.007 360 E CA 1.638 58.137 56.400 0.165 0.000 0.809 360 E CB -0.333 29.456 29.700 0.148 0.000 0.749 360 E HN 0.388 nan 8.360 nan 0.000 0.450 361 F N 1.352 121.378 119.950 0.127 0.000 2.102 361 F HA -0.154 4.375 4.527 0.004 0.000 0.298 361 F C 2.003 177.907 175.800 0.173 0.000 1.105 361 F CA 1.533 59.625 58.000 0.152 0.000 1.239 361 F CB -0.369 38.729 39.000 0.164 0.000 0.991 361 F HN 0.027 nan 8.300 nan 0.000 0.474 362 L N -0.056 121.149 121.223 -0.030 0.000 2.083 362 L HA -0.217 4.126 4.340 0.004 0.000 0.209 362 L C 2.141 179.024 176.870 0.023 0.000 1.083 362 L CA 1.369 56.192 54.840 -0.028 0.000 0.752 362 L CB -0.862 41.314 42.059 0.195 0.000 0.899 362 L HN 0.095 nan 8.230 nan 0.000 0.433 363 D N -0.185 120.283 120.400 0.114 0.000 2.117 363 D HA -0.191 4.451 4.640 0.004 0.000 0.197 363 D C 2.319 178.671 176.300 0.086 0.000 0.987 363 D CA 1.142 55.269 54.000 0.212 0.000 0.829 363 D CB -0.118 40.901 40.800 0.365 0.000 0.961 363 D HN 0.376 nan 8.370 nan 0.000 0.460 364 Q N -0.901 118.880 119.800 -0.031 0.000 2.119 364 Q HA -0.173 4.170 4.340 0.004 0.000 0.201 364 Q C 1.979 177.787 176.000 -0.320 0.000 0.972 364 Q CA 0.953 56.697 55.803 -0.097 0.000 0.847 364 Q CB -0.183 28.548 28.738 -0.011 0.000 0.903 364 Q HN 0.391 nan 8.270 nan 0.000 0.433 365 Y N -0.096 119.771 120.300 -0.722 0.000 2.114 365 Y HA -0.285 4.267 4.550 0.004 0.000 0.284 365 Y C 1.667 177.088 175.900 -0.799 0.000 1.143 365 Y CA 1.555 58.944 58.100 -1.186 0.000 1.135 365 Y CB -0.463 37.240 38.460 -1.262 0.000 0.980 365 Y HN 0.064 nan 8.280 nan 0.000 0.499 366 Y N -0.037 119.860 120.300 -0.672 0.000 2.333 366 Y HA -0.207 4.345 4.550 0.004 0.000 0.290 366 Y C 2.742 178.406 175.900 -0.393 0.000 1.144 366 Y CA 1.690 59.398 58.100 -0.653 0.000 1.228 366 Y CB -0.417 37.503 38.460 -0.901 0.000 0.985 366 Y HN 0.126 nan 8.280 nan 0.000 0.542 367 S N -0.718 114.908 115.700 -0.124 0.000 2.368 367 S HA -0.208 4.265 4.470 0.004 0.000 0.224 367 S C 2.265 176.766 174.600 -0.165 0.000 1.029 367 S CA 1.330 59.495 58.200 -0.058 0.000 0.988 367 S CB -0.646 62.503 63.200 -0.085 0.000 0.838 367 S HN 0.633 nan 8.310 nan 0.000 0.462 368 S N 2.612 118.151 115.700 -0.269 0.000 2.419 368 S HA -0.075 4.397 4.470 0.004 0.000 0.233 368 S C 1.659 176.114 174.600 -0.242 0.000 1.016 368 S CA 1.163 59.242 58.200 -0.202 0.000 0.974 368 S CB -0.877 62.227 63.200 -0.159 0.000 0.786 368 S HN 0.724 nan 8.310 nan 0.000 0.492 369 I N -3.151 117.169 120.570 -0.417 0.000 3.875 369 I HA 0.373 4.545 4.170 0.004 0.000 0.329 369 I C -0.232 175.768 176.117 -0.196 0.000 1.295 369 I CA -0.418 60.672 61.300 -0.350 0.000 1.129 369 I CB -0.190 37.472 38.000 -0.563 0.000 1.008 369 I HN -0.105 nan 8.210 nan 0.000 0.413 370 K N 2.268 122.586 120.400 -0.136 0.000 3.125 370 K HA -0.136 4.186 4.320 0.004 0.000 0.268 370 K C -0.077 176.521 176.600 -0.004 0.000 1.078 370 K CA 0.440 56.698 56.287 -0.048 0.000 0.775 370 K CB -1.526 30.951 32.500 -0.039 0.000 1.253 370 K HN 0.563 nan 8.250 nan 0.000 0.486 371 R N -0.320 120.194 120.500 0.024 0.000 2.615 371 R HA 0.169 4.511 4.340 0.004 0.000 0.448 371 R C 0.016 176.419 176.300 0.172 0.000 1.009 371 R CA -0.490 55.673 56.100 0.106 0.000 1.111 371 R CB -0.048 30.345 30.300 0.155 0.000 1.461 371 R HN 0.146 nan 8.270 nan 0.000 0.587 372 F N 1.471 121.441 119.950 0.033 0.000 2.571 372 F HA 0.256 4.785 4.527 0.004 0.000 0.384 372 F C 1.426 177.328 175.800 0.169 0.000 1.058 372 F CA 1.860 59.921 58.000 0.102 0.000 1.200 372 F CB 0.624 39.644 39.000 0.032 0.000 1.077 372 F HN 0.548 nan 8.300 nan 0.000 0.558 373 G N 3.029 111.692 108.800 -0.230 0.000 2.199 373 G HA2 -0.306 3.656 3.960 0.004 0.000 0.254 373 G HA3 -0.306 3.656 3.960 0.004 0.000 0.254 373 G C 0.428 175.232 174.900 -0.159 0.000 0.982 373 G CA 0.259 45.180 45.100 -0.298 0.000 0.632 373 G HN 1.165 nan 8.290 nan 0.000 0.529 374 S N -0.185 115.479 115.700 -0.060 0.000 2.592 374 S HA 0.349 4.822 4.470 0.004 0.000 0.256 374 S C 1.405 175.940 174.600 -0.109 0.000 1.369 374 S CA 0.866 59.039 58.200 -0.044 0.000 0.984 374 S CB 1.335 64.549 63.200 0.023 0.000 0.919 374 S HN 0.580 nan 8.310 nan 0.000 0.576 375 K N 0.514 120.868 120.400 -0.076 0.000 2.057 375 K HA -0.059 4.264 4.320 0.004 0.000 0.206 375 K C 2.328 178.866 176.600 -0.102 0.000 1.050 375 K CA 1.098 57.330 56.287 -0.092 0.000 0.935 375 K CB -0.908 31.559 32.500 -0.054 0.000 0.715 375 K HN 0.742 nan 8.250 nan 0.000 0.439 376 A N 0.805 123.595 122.820 -0.051 0.000 1.917 376 A HA -0.261 4.061 4.320 0.004 0.000 0.219 376 A C 2.052 179.513 177.584 -0.206 0.000 1.182 376 A CA 1.937 53.964 52.037 -0.016 0.000 0.633 376 A CB -1.028 18.050 19.000 0.130 0.000 0.819 376 A HN 0.656 nan 8.150 nan 0.000 0.448 377 H N -1.561 117.134 119.070 -0.625 0.000 2.293 377 H HA -0.119 4.440 4.556 0.004 0.000 0.300 377 H C 2.075 177.005 175.328 -0.664 0.000 1.082 377 H CA 1.463 56.757 56.048 -1.256 0.000 1.308 377 H CB -0.068 29.073 29.762 -1.034 0.000 1.375 377 H HN 0.328 nan 8.280 nan 0.000 0.495 378 M N 0.996 120.319 119.600 -0.463 0.000 2.117 378 M HA -0.155 4.328 4.480 0.004 0.000 0.262 378 M C 1.696 177.848 176.300 -0.247 0.000 1.065 378 M CA 1.183 56.239 55.300 -0.407 0.000 1.114 378 M CB -0.824 31.588 32.600 -0.314 0.000 1.361 378 M HN 0.354 nan 8.290 nan 0.000 0.408 379 D N -0.334 119.961 120.400 -0.175 0.000 2.117 379 D HA -0.161 4.481 4.640 0.004 0.000 0.197 379 D C 2.089 178.345 176.300 -0.073 0.000 0.987 379 D CA 1.114 55.054 54.000 -0.100 0.000 0.829 379 D CB -0.347 40.419 40.800 -0.058 0.000 0.961 379 D HN 0.151 nan 8.370 nan 0.000 0.460 380 R N 0.926 121.382 120.500 -0.073 0.000 2.083 380 R HA -0.047 4.295 4.340 0.004 0.000 0.237 380 R C 2.320 178.609 176.300 -0.018 0.000 1.137 380 R CA 1.007 57.109 56.100 0.003 0.000 0.951 380 R CB -0.874 29.477 30.300 0.085 0.000 0.851 380 R HN 0.203 nan 8.270 nan 0.000 0.434 381 L N 0.074 121.248 121.223 -0.082 0.000 2.046 381 L HA -0.141 4.201 4.340 0.004 0.000 0.208 381 L C 2.422 179.242 176.870 -0.084 0.000 1.077 381 L CA 1.682 56.470 54.840 -0.088 0.000 0.747 381 L CB -0.546 41.413 42.059 -0.167 0.000 0.896 381 L HN 0.251 nan 8.230 nan 0.000 0.432 382 E N 0.626 120.769 120.200 -0.095 0.000 2.051 382 E HA -0.268 4.084 4.350 0.004 0.000 0.192 382 E C 2.001 178.580 176.600 -0.035 0.000 0.991 382 E CA 1.557 57.912 56.400 -0.075 0.000 0.799 382 E CB -0.044 29.608 29.700 -0.080 0.000 0.748 382 E HN 0.387 nan 8.360 nan 0.000 0.449 383 E N -0.512 119.677 120.200 -0.020 0.000 2.058 383 E HA -0.181 4.171 4.350 0.004 0.000 0.194 383 E C 2.015 178.630 176.600 0.025 0.000 0.997 383 E CA 1.706 58.113 56.400 0.011 0.000 0.801 383 E CB 0.013 29.730 29.700 0.029 0.000 0.746 383 E HN 0.188 nan 8.360 nan 0.000 0.450 384 V N 1.441 121.356 119.914 0.001 0.000 2.261 384 V HA -0.291 3.832 4.120 0.004 0.000 0.246 384 V C 1.967 178.056 176.094 -0.008 0.000 1.047 384 V CA 2.289 64.560 62.300 -0.048 0.000 1.015 384 V CB -0.810 30.881 31.823 -0.220 0.000 0.642 384 V HN 0.351 nan 8.190 nan 0.000 0.446 385 N N -0.263 118.459 118.700 0.036 0.000 2.104 385 N HA -0.206 4.536 4.740 0.004 0.000 0.190 385 N C 1.907 177.532 175.510 0.191 0.000 1.024 385 N CA 1.273 54.438 53.050 0.192 0.000 0.853 385 N CB -0.166 38.334 38.487 0.021 0.000 1.008 385 N HN 0.483 nan 8.380 nan 0.000 0.424 386 K N 1.054 121.502 120.400 0.080 0.000 2.026 386 K HA -0.191 4.132 4.320 0.004 0.000 0.208 386 K C 1.966 178.617 176.600 0.085 0.000 1.048 386 K CA 1.076 57.404 56.287 0.069 0.000 0.929 386 K CB -0.101 32.418 32.500 0.033 0.000 0.713 386 K HN 0.255 nan 8.250 nan 0.000 0.439 387 E N 0.968 121.217 120.200 0.081 0.000 2.085 387 E HA -0.197 4.156 4.350 0.004 0.000 0.194 387 E C 1.964 178.616 176.600 0.087 0.000 0.994 387 E CA 0.988 57.439 56.400 0.086 0.000 0.801 387 E CB 0.017 29.785 29.700 0.112 0.000 0.743 387 E HN 0.236 nan 8.360 nan 0.000 0.453 388 I N 0.983 121.609 120.570 0.094 0.000 2.090 388 I HA -0.285 3.887 4.170 0.004 0.000 0.236 388 I C 2.390 178.517 176.117 0.017 0.000 1.064 388 I CA 1.479 62.788 61.300 0.015 0.000 1.324 388 I CB -0.405 37.514 38.000 -0.135 0.000 1.044 388 I HN 0.160 nan 8.210 nan 0.000 0.399 389 E N 0.207 120.497 120.200 0.150 0.000 2.147 389 E HA -0.280 4.072 4.350 0.004 0.000 0.199 389 E C 2.230 178.876 176.600 0.075 0.000 1.005 389 E CA 1.805 58.301 56.400 0.160 0.000 0.810 389 E CB -0.224 29.606 29.700 0.217 0.000 0.736 389 E HN 0.373 nan 8.360 nan 0.000 0.460 390 S N -0.207 115.533 115.700 0.067 0.000 2.406 390 S HA -0.101 4.371 4.470 0.004 0.000 0.228 390 S C 1.977 176.593 174.600 0.027 0.000 1.020 390 S CA 1.730 59.956 58.200 0.043 0.000 0.965 390 S CB 0.028 63.255 63.200 0.044 0.000 0.798 390 S HN 0.443 nan 8.310 nan 0.000 0.488 391 T N -3.778 110.789 114.554 0.023 0.000 3.058 391 T HA 0.370 4.723 4.350 0.004 0.000 0.278 391 T C 0.559 175.252 174.700 -0.012 0.000 0.974 391 T CA 0.754 62.858 62.100 0.008 0.000 0.893 391 T CB 0.054 68.930 68.868 0.015 0.000 1.138 391 T HN 0.217 nan 8.240 nan 0.000 0.529 392 S N -0.342 115.342 115.700 -0.026 0.000 3.228 392 S HA -0.134 4.338 4.470 0.004 0.000 0.282 392 S C 0.232 174.793 174.600 -0.064 0.000 1.286 392 S CA 1.346 59.506 58.200 -0.066 0.000 1.066 392 S CB -2.078 61.090 63.200 -0.053 0.000 1.277 392 S HN 1.040 nan 8.310 nan 0.000 0.661 393 T N -0.949 113.598 114.554 -0.013 0.000 2.647 393 T HA 0.657 5.009 4.350 0.004 0.000 0.302 393 T C -2.165 172.640 174.700 0.176 0.000 1.389 393 T CA 0.023 62.144 62.100 0.035 0.000 1.037 393 T CB 1.323 70.160 68.868 -0.052 0.000 1.755 393 T HN 0.898 nan 8.240 nan 0.000 0.467 394 Y N -0.483 119.783 120.300 -0.057 0.000 2.662 394 Y HA 0.730 5.283 4.550 0.004 0.000 0.334 394 Y C -1.752 174.140 175.900 -0.012 0.000 1.185 394 Y CA -1.244 56.845 58.100 -0.019 0.000 1.074 394 Y CB 0.830 39.295 38.460 0.007 0.000 1.330 394 Y HN 0.388 nan 8.280 nan 0.000 0.458 395 Q N 2.889 122.696 119.800 0.011 0.000 2.282 395 Q HA 0.501 4.843 4.340 0.004 0.000 0.260 395 Q C -0.814 175.200 176.000 0.022 0.000 0.964 395 Q CA -0.785 54.979 55.803 -0.066 0.000 0.880 395 Q CB 2.716 31.458 28.738 0.006 0.000 1.286 395 Q HN 0.814 nan 8.270 nan 0.000 0.445 396 L N 1.980 123.182 121.223 -0.036 0.000 2.395 396 L HA 0.249 4.591 4.340 0.004 0.000 0.269 396 L C 0.813 177.710 176.870 0.045 0.000 1.133 396 L CA -0.499 54.374 54.840 0.055 0.000 0.812 396 L CB 0.384 42.456 42.059 0.022 0.000 1.125 396 L HN 0.208 nan 8.230 nan 0.000 0.452 397 K N 1.301 121.726 120.400 0.041 0.000 2.168 397 K HA 0.055 4.377 4.320 0.004 0.000 0.258 397 K C 0.421 177.011 176.600 -0.018 0.000 1.010 397 K CA -0.370 55.924 56.287 0.011 0.000 0.929 397 K CB 0.735 33.232 32.500 -0.004 0.000 0.998 397 K HN 0.453 nan 8.250 nan 0.000 0.479 398 D N 0.733 121.126 120.400 -0.011 0.000 2.116 398 D HA -0.169 4.474 4.640 0.004 0.000 0.193 398 D C 1.695 177.986 176.300 -0.014 0.000 0.998 398 D CA 2.224 56.213 54.000 -0.018 0.000 0.836 398 D CB -0.297 40.499 40.800 -0.007 0.000 0.951 398 D HN 0.740 nan 8.370 nan 0.000 0.449 399 T N -0.927 113.624 114.554 -0.005 0.000 2.759 399 T HA -0.164 4.188 4.350 0.004 0.000 0.269 399 T C 1.757 176.465 174.700 0.012 0.000 1.042 399 T CA 1.265 63.387 62.100 0.037 0.000 1.140 399 T CB -0.422 68.499 68.868 0.087 0.000 0.864 399 T HN 0.267 nan 8.240 nan 0.000 0.455 400 E N 0.843 120.927 120.200 -0.194 0.000 2.106 400 E HA 0.017 4.370 4.350 0.004 0.000 0.192 400 E C 2.120 178.808 176.600 0.146 0.000 0.984 400 E CA 0.829 57.095 56.400 -0.222 0.000 0.806 400 E CB -0.289 29.279 29.700 -0.221 0.000 0.750 400 E HN 0.322 nan 8.360 nan 0.000 0.458 401 L N 1.161 122.398 121.223 0.024 0.000 2.017 401 L HA -0.144 4.198 4.340 0.004 0.000 0.208 401 L C 2.077 178.935 176.870 -0.020 0.000 1.073 401 L CA 1.501 56.304 54.840 -0.061 0.000 0.745 401 L CB -0.181 41.791 42.059 -0.146 0.000 0.894 401 L HN 0.089 nan 8.230 nan 0.000 0.432 402 I N -1.651 118.938 120.570 0.031 0.000 2.226 402 I HA -0.342 3.830 4.170 0.004 0.000 0.245 402 I C 2.390 178.610 176.117 0.172 0.000 1.100 402 I CA 1.711 63.044 61.300 0.055 0.000 1.374 402 I CB -0.521 37.513 38.000 0.056 0.000 1.057 402 I HN 0.357 nan 8.210 nan 0.000 0.413 403 Y N 1.727 122.129 120.300 0.170 0.000 2.181 403 Y HA -0.180 4.373 4.550 0.004 0.000 0.288 403 Y C 2.392 178.504 175.900 0.353 0.000 1.146 403 Y CA 1.624 59.911 58.100 0.313 0.000 1.164 403 Y CB -0.806 37.866 38.460 0.355 0.000 0.982 403 Y HN 0.076 nan 8.280 nan 0.000 0.515 404 G N -0.015 108.971 108.800 0.309 0.000 2.459 404 G HA2 -0.293 3.669 3.960 0.004 0.000 0.217 404 G HA3 -0.293 3.669 3.960 0.004 0.000 0.217 404 G C 1.831 176.695 174.900 -0.060 0.000 1.183 404 G CA 1.198 46.364 45.100 0.111 0.000 0.776 404 G HN 0.623 nan 8.290 nan 0.000 0.552 405 A N 0.829 123.606 122.820 -0.072 0.000 1.877 405 A HA -0.029 4.294 4.320 0.004 0.000 0.216 405 A C 2.311 179.921 177.584 0.043 0.000 1.186 405 A CA 2.049 54.035 52.037 -0.084 0.000 0.620 405 A CB -0.419 18.539 19.000 -0.070 0.000 0.822 405 A HN 0.377 nan 8.150 nan 0.000 0.443 406 K N -1.390 119.085 120.400 0.125 0.000 2.063 406 K HA -0.202 4.120 4.320 0.004 0.000 0.208 406 K C 1.948 178.621 176.600 0.121 0.000 1.048 406 K CA 1.879 58.321 56.287 0.258 0.000 0.928 406 K CB -0.328 32.356 32.500 0.306 0.000 0.713 406 K HN 0.659 nan 8.250 nan 0.000 0.442 407 H N -0.245 118.754 119.070 -0.118 0.000 2.462 407 H HA 0.057 4.615 4.556 0.004 0.000 0.292 407 H C 1.868 177.059 175.328 -0.228 0.000 1.049 407 H CA 1.086 56.957 56.048 -0.295 0.000 1.334 407 H CB -0.021 29.471 29.762 -0.449 0.000 1.404 407 H HN 0.255 nan 8.280 nan 0.000 0.544 408 A N 0.355 123.079 122.820 -0.160 0.000 1.933 408 A HA -0.203 4.120 4.320 0.004 0.000 0.218 408 A C 2.019 179.562 177.584 -0.068 0.000 1.175 408 A CA 1.425 53.252 52.037 -0.350 0.000 0.628 408 A CB -0.888 17.528 19.000 -0.973 0.000 0.814 408 A HN 0.590 nan 8.150 nan 0.000 0.444 409 W N 0.866 122.116 121.300 -0.085 0.000 2.379 409 W HA -0.099 4.563 4.660 0.004 0.000 0.307 409 W C 2.358 178.821 176.519 -0.094 0.000 1.200 409 W CA 1.457 58.818 57.345 0.026 0.000 1.297 409 W CB -0.725 28.765 29.460 0.050 0.000 1.140 409 W HN 0.360 nan 8.180 nan 0.000 0.507 410 R N 0.278 120.666 120.500 -0.186 0.000 2.105 410 R HA -0.188 4.155 4.340 0.004 0.000 0.239 410 R C 1.458 177.562 176.300 -0.327 0.000 1.135 410 R CA 1.819 57.565 56.100 -0.591 0.000 0.967 410 R CB -0.510 28.987 30.300 -1.337 0.000 0.861 410 R HN 0.096 nan 8.270 nan 0.000 0.442 411 N N 0.120 118.697 118.700 -0.206 0.000 2.398 411 N HA 0.030 4.772 4.740 0.004 0.000 0.188 411 N C -0.487 174.979 175.510 -0.073 0.000 1.122 411 N CA 0.519 53.489 53.050 -0.134 0.000 0.866 411 N CB 0.669 39.092 38.487 -0.108 0.000 0.970 411 N HN 0.146 nan 8.380 nan 0.000 0.462 412 A N 1.068 123.892 122.820 0.007 0.000 2.545 412 A HA 0.181 4.503 4.320 0.004 0.000 0.297 412 A C 1.429 179.013 177.584 -0.000 0.000 1.340 412 A CA -0.254 51.802 52.037 0.033 0.000 1.016 412 A CB -0.181 18.909 19.000 0.150 0.000 1.122 412 A HN 0.268 nan 8.150 nan 0.000 0.537 413 S N 2.753 118.412 115.700 -0.068 0.000 2.442 413 S HA -0.170 4.302 4.470 0.004 0.000 0.236 413 S C 1.463 176.035 174.600 -0.046 0.000 1.007 413 S CA 1.162 59.325 58.200 -0.062 0.000 0.965 413 S CB -0.225 62.903 63.200 -0.120 0.000 0.773 413 S HN 0.763 nan 8.310 nan 0.000 0.504 414 R N -0.387 120.058 120.500 -0.092 0.000 2.310 414 R HA 0.258 4.600 4.340 0.004 0.000 0.202 414 R C 0.238 176.580 176.300 0.069 0.000 0.933 414 R CA 0.059 56.138 56.100 -0.036 0.000 1.054 414 R CB -0.199 29.895 30.300 -0.343 0.000 0.985 414 R HN 0.429 nan 8.270 nan 0.000 0.489 415 C N 0.703 120.024 119.300 0.034 0.000 2.303 415 C HA 0.221 4.684 4.460 0.004 0.000 0.341 415 C C 1.868 176.832 174.990 -0.044 0.000 1.244 415 C CA -0.652 58.406 59.018 0.067 0.000 1.765 415 C CB 0.573 28.425 27.740 0.186 0.000 2.379 415 C HN 0.274 nan 8.230 nan 0.000 0.530 416 V N 6.031 125.869 119.914 -0.127 0.000 3.461 416 V HA 0.212 4.334 4.120 0.004 0.000 0.267 416 V C 1.761 177.889 176.094 0.056 0.000 1.186 416 V CA 2.040 64.166 62.300 -0.291 0.000 1.154 416 V CB -0.106 31.557 31.823 -0.266 0.000 0.802 416 V HN 1.074 nan 8.190 nan 0.000 0.474 417 G N -0.648 108.212 108.800 0.100 0.000 3.371 417 G HA2 0.051 4.013 3.960 0.004 0.000 0.248 417 G HA3 0.051 4.013 3.960 0.004 0.000 0.248 417 G C 1.239 176.171 174.900 0.053 0.000 1.161 417 G CA -0.331 44.836 45.100 0.112 0.000 0.796 417 G HN 0.432 nan 8.290 nan 0.000 0.539 418 R N -0.135 120.341 120.500 -0.040 0.000 2.328 418 R HA 0.115 4.457 4.340 0.004 0.000 0.207 418 R C 2.008 177.810 176.300 -0.831 0.000 1.056 418 R CA 0.155 55.961 56.100 -0.490 0.000 1.016 418 R CB -0.170 29.932 30.300 -0.330 0.000 0.872 418 R HN 0.447 nan 8.270 nan 0.000 0.471 419 I N 1.035 121.224 120.570 -0.635 0.000 2.567 419 I HA -0.255 3.917 4.170 0.004 0.000 0.257 419 I C 1.200 177.162 176.117 -0.259 0.000 1.184 419 I CA 1.314 62.371 61.300 -0.404 0.000 1.451 419 I CB 0.157 38.125 38.000 -0.054 0.000 1.089 419 I HN 0.214 nan 8.210 nan 0.000 0.441 420 Q N 0.475 120.064 119.800 -0.351 0.000 2.360 420 Q HA -0.093 4.249 4.340 0.004 0.000 0.202 420 Q C 1.619 177.136 176.000 -0.805 0.000 0.915 420 Q CA 0.344 55.931 55.803 -0.359 0.000 0.943 420 Q CB -0.197 28.497 28.738 -0.072 0.000 1.064 420 Q HN 0.785 nan 8.270 nan 0.000 0.511 421 W N 1.484 122.029 121.300 -1.257 0.000 2.308 421 W HA -0.251 4.412 4.660 0.004 0.000 0.301 421 W C 1.363 177.562 176.519 -0.534 0.000 1.220 421 W CA 1.649 58.148 57.345 -1.411 0.000 1.240 421 W CB -1.274 27.539 29.460 -1.079 0.000 1.142 421 W HN 0.171 nan 8.180 nan 0.000 0.521 422 S N 0.901 115.648 115.700 -1.590 0.000 2.515 422 S HA -0.056 4.416 4.470 0.004 0.000 0.231 422 S C 1.374 175.657 174.600 -0.529 0.000 0.987 422 S CA 0.941 58.339 58.200 -1.337 0.000 0.936 422 S CB -0.465 61.861 63.200 -1.456 0.000 0.766 422 S HN 0.389 nan 8.310 nan 0.000 0.528 423 K N 0.728 120.933 120.400 -0.325 0.000 2.410 423 K HA 0.335 4.657 4.320 0.004 0.000 0.200 423 K C -0.249 176.386 176.600 0.058 0.000 1.023 423 K CA -0.397 55.834 56.287 -0.093 0.000 1.149 423 K CB 0.038 32.522 32.500 -0.027 0.000 0.859 423 K HN 0.264 nan 8.250 nan 0.000 0.514 424 L N 2.118 123.421 121.223 0.133 0.000 2.499 424 L HA -0.018 4.325 4.340 0.004 0.000 0.273 424 L C -0.074 176.786 176.870 -0.017 0.000 1.195 424 L CA 0.417 55.368 54.840 0.185 0.000 0.882 424 L CB 0.403 42.646 42.059 0.307 0.000 1.133 424 L HN 0.073 nan 8.230 nan 0.000 0.483 425 Q N 3.925 123.658 119.800 -0.112 0.000 2.296 425 Q HA 0.447 4.790 4.340 0.004 0.000 0.257 425 Q C -1.460 174.187 176.000 -0.588 0.000 0.942 425 Q CA -0.258 55.319 55.803 -0.375 0.000 0.939 425 Q CB 1.128 29.591 28.738 -0.458 0.000 1.198 425 Q HN 0.513 nan 8.270 nan 0.000 0.429 426 V N 5.935 125.517 119.914 -0.553 0.000 2.370 426 V HA 0.437 4.559 4.120 0.004 0.000 0.283 426 V C -0.747 175.006 176.094 -0.568 0.000 1.023 426 V CA -0.565 61.456 62.300 -0.465 0.000 0.857 426 V CB 0.516 32.198 31.823 -0.235 0.000 0.985 426 V HN 0.646 nan 8.190 nan 0.000 0.443 427 F N 2.630 122.450 119.950 -0.217 0.000 2.385 427 F HA 0.383 4.913 4.527 0.004 0.000 0.360 427 F C 0.445 176.088 175.800 -0.262 0.000 1.122 427 F CA -1.237 56.637 58.000 -0.210 0.000 1.090 427 F CB 1.120 40.006 39.000 -0.190 0.000 1.150 427 F HN 0.431 nan 8.300 nan 0.000 0.472 428 D N 3.239 123.621 120.400 -0.031 0.000 2.393 428 D HA 0.361 5.004 4.640 0.004 0.000 0.232 428 D C 0.132 176.273 176.300 -0.266 0.000 1.192 428 D CA 0.093 53.999 54.000 -0.158 0.000 0.882 428 D CB 1.085 41.832 40.800 -0.089 0.000 1.038 428 D HN 0.607 nan 8.370 nan 0.000 0.499 429 A N 4.620 127.104 122.820 -0.560 0.000 2.713 429 A HA 0.165 4.488 4.320 0.004 0.000 0.296 429 A C 1.600 178.900 177.584 -0.474 0.000 1.255 429 A CA -0.405 51.050 52.037 -0.971 0.000 0.955 429 A CB -0.023 17.885 19.000 -1.819 0.000 1.149 429 A HN 0.541 nan 8.150 nan 0.000 0.538 430 R N 0.520 120.862 120.500 -0.263 0.000 2.328 430 R HA -0.085 4.257 4.340 0.004 0.000 0.207 430 R C 0.607 176.851 176.300 -0.093 0.000 1.056 430 R CA 1.214 57.222 56.100 -0.153 0.000 1.016 430 R CB 0.057 30.313 30.300 -0.073 0.000 0.872 430 R HN 0.674 nan 8.270 nan 0.000 0.471 431 D N -0.915 119.464 120.400 -0.036 0.000 2.339 431 D HA -0.052 4.590 4.640 0.004 0.000 0.217 431 D C 0.271 176.641 176.300 0.117 0.000 1.050 431 D CA -0.260 53.771 54.000 0.052 0.000 0.856 431 D CB -0.506 40.350 40.800 0.093 0.000 0.922 431 D HN -0.018 nan 8.370 nan 0.000 0.518 432 C N 1.469 120.831 119.300 0.105 0.000 2.637 432 C HA 0.427 4.889 4.460 0.004 0.000 0.418 432 C C 1.843 177.015 174.990 0.303 0.000 1.319 432 C CA 0.757 59.927 59.018 0.253 0.000 1.949 432 C CB -0.085 27.850 27.740 0.325 0.000 2.639 432 C HN 0.568 nan 8.230 nan 0.000 0.594 433 T N 0.366 115.134 114.554 0.356 0.000 2.969 433 T HA 0.256 4.608 4.350 0.004 0.000 0.258 433 T C 0.347 175.218 174.700 0.284 0.000 0.962 433 T CA 0.590 62.918 62.100 0.380 0.000 0.903 433 T CB -0.098 68.909 68.868 0.232 0.000 1.177 433 T HN 0.861 nan 8.240 nan 0.000 0.511 434 T N -1.774 112.931 114.554 0.252 0.000 2.887 434 T HA 0.811 5.163 4.350 0.004 0.000 0.292 434 T C 1.400 176.185 174.700 0.142 0.000 1.087 434 T CA -0.225 61.971 62.100 0.160 0.000 1.009 434 T CB 1.490 70.466 68.868 0.180 0.000 1.203 434 T HN 0.071 nan 8.240 nan 0.000 0.518 435 A N 0.024 122.910 122.820 0.109 0.000 1.930 435 A HA -0.016 4.306 4.320 0.004 0.000 0.217 435 A C 1.981 179.542 177.584 -0.039 0.000 1.175 435 A CA 1.716 53.792 52.037 0.064 0.000 0.627 435 A CB -1.427 17.673 19.000 0.167 0.000 0.815 435 A HN 0.996 nan 8.150 nan 0.000 0.443 436 H N -0.667 118.462 119.070 0.098 0.000 2.387 436 H HA -0.006 4.552 4.556 0.004 0.000 0.299 436 H C 2.367 177.688 175.328 -0.012 0.000 1.090 436 H CA 1.548 57.592 56.048 -0.007 0.000 1.332 436 H CB -0.308 29.558 29.762 0.173 0.000 1.386 436 H HN 0.479 nan 8.280 nan 0.000 0.516 437 G N -0.003 108.917 108.800 0.199 0.000 2.418 437 G HA2 -0.262 3.700 3.960 0.004 0.000 0.217 437 G HA3 -0.262 3.700 3.960 0.004 0.000 0.217 437 G C 1.614 176.672 174.900 0.263 0.000 1.158 437 G CA 0.976 46.206 45.100 0.216 0.000 0.771 437 G HN 0.293 nan 8.290 nan 0.000 0.545 438 M N -0.507 119.177 119.600 0.141 0.000 2.117 438 M HA 0.047 4.530 4.480 0.004 0.000 0.262 438 M C 2.287 178.637 176.300 0.083 0.000 1.065 438 M CA 1.224 56.548 55.300 0.039 0.000 1.114 438 M CB -0.409 31.970 32.600 -0.368 0.000 1.361 438 M HN 0.310 nan 8.290 nan 0.000 0.408 439 F N 1.251 120.999 119.950 -0.338 0.000 2.095 439 F HA -0.320 4.209 4.527 0.004 0.000 0.298 439 F C 2.126 177.824 175.800 -0.170 0.000 1.104 439 F CA 1.991 59.724 58.000 -0.444 0.000 1.232 439 F CB -0.225 38.120 39.000 -1.091 0.000 0.987 439 F HN 0.169 nan 8.300 nan 0.000 0.475 440 N N -0.490 118.042 118.700 -0.280 0.000 2.084 440 N HA -0.257 4.485 4.740 0.004 0.000 0.190 440 N C 1.773 177.124 175.510 -0.265 0.000 1.030 440 N CA 2.010 54.852 53.050 -0.347 0.000 0.849 440 N CB -0.689 37.671 38.487 -0.212 0.000 1.012 440 N HN 0.468 nan 8.380 nan 0.000 0.423 441 Y N 0.379 120.642 120.300 -0.062 0.000 2.181 441 Y HA -0.058 4.494 4.550 0.004 0.000 0.288 441 Y C 2.113 177.986 175.900 -0.045 0.000 1.146 441 Y CA 1.097 59.181 58.100 -0.028 0.000 1.164 441 Y CB -0.071 38.483 38.460 0.157 0.000 0.982 441 Y HN 0.135 nan 8.280 nan 0.000 0.515 442 I N -1.701 118.966 120.570 0.161 0.000 2.315 442 I HA -0.333 3.840 4.170 0.004 0.000 0.248 442 I C 2.231 178.296 176.117 -0.087 0.000 1.117 442 I CA 0.730 62.066 61.300 0.060 0.000 1.404 442 I CB -0.483 37.557 38.000 0.067 0.000 1.071 442 I HN 0.323 nan 8.210 nan 0.000 0.419 443 C N 0.873 120.006 119.300 -0.279 0.000 2.429 443 C HA -0.126 4.336 4.460 0.004 0.000 0.277 443 C C 2.621 177.517 174.990 -0.156 0.000 1.262 443 C CA 0.850 59.689 59.018 -0.299 0.000 1.733 443 C CB -1.342 26.081 27.740 -0.529 0.000 2.010 443 C HN 0.551 nan 8.230 nan 0.000 0.483 444 N N -0.101 118.492 118.700 -0.179 0.000 2.166 444 N HA -0.137 4.605 4.740 0.004 0.000 0.186 444 N C 1.443 176.890 175.510 -0.105 0.000 1.019 444 N CA 1.386 54.328 53.050 -0.180 0.000 0.856 444 N CB -0.829 37.471 38.487 -0.312 0.000 0.993 444 N HN 0.767 nan 8.380 nan 0.000 0.426 445 H N 0.276 119.242 119.070 -0.174 0.000 2.321 445 H HA -0.012 4.546 4.556 0.004 0.000 0.300 445 H C 1.804 177.197 175.328 0.107 0.000 1.087 445 H CA 1.457 57.495 56.048 -0.016 0.000 1.319 445 H CB 0.133 29.927 29.762 0.053 0.000 1.379 445 H HN -0.102 nan 8.280 nan 0.000 0.501 446 V N 1.043 121.113 119.914 0.260 0.000 2.332 446 V HA -0.260 3.862 4.120 0.004 0.000 0.248 446 V C 2.500 178.681 176.094 0.145 0.000 1.055 446 V CA 2.270 64.674 62.300 0.172 0.000 1.038 446 V CB -0.537 31.306 31.823 0.033 0.000 0.651 446 V HN 0.415 nan 8.190 nan 0.000 0.450 447 K N -0.977 119.480 120.400 0.094 0.000 2.057 447 K HA -0.223 4.099 4.320 0.004 0.000 0.206 447 K C 2.261 178.918 176.600 0.096 0.000 1.050 447 K CA 1.778 58.104 56.287 0.065 0.000 0.935 447 K CB -0.333 32.181 32.500 0.024 0.000 0.715 447 K HN 0.527 nan 8.250 nan 0.000 0.439 448 Y N 0.704 121.031 120.300 0.045 0.000 2.145 448 Y HA -0.200 4.352 4.550 0.004 0.000 0.286 448 Y C 1.969 177.945 175.900 0.128 0.000 1.145 448 Y CA 1.824 59.979 58.100 0.090 0.000 1.148 448 Y CB -0.450 38.096 38.460 0.143 0.000 0.981 448 Y HN 0.138 nan 8.280 nan 0.000 0.507 449 A N -0.781 122.180 122.820 0.236 0.000 1.930 449 A HA -0.143 4.179 4.320 0.004 0.000 0.217 449 A C 2.193 179.825 177.584 0.079 0.000 1.175 449 A CA 2.126 54.267 52.037 0.173 0.000 0.627 449 A CB -1.265 17.943 19.000 0.346 0.000 0.815 449 A HN 0.525 nan 8.150 nan 0.000 0.443 450 T N -0.180 114.424 114.554 0.084 0.000 2.737 450 T HA -0.106 4.246 4.350 0.004 0.000 0.265 450 T C 1.079 175.780 174.700 0.001 0.000 1.038 450 T CA 1.246 63.384 62.100 0.063 0.000 1.144 450 T CB -0.405 68.501 68.868 0.064 0.000 0.866 450 T HN 0.615 nan 8.240 nan 0.000 0.434 451 N N 1.190 119.859 118.700 -0.051 0.000 2.714 451 N HA -0.221 4.521 4.740 0.004 0.000 0.252 451 N C -0.243 175.238 175.510 -0.049 0.000 1.014 451 N CA 0.681 53.678 53.050 -0.088 0.000 0.735 451 N CB -1.462 36.933 38.487 -0.154 0.000 0.924 451 N HN 0.579 nan 8.380 nan 0.000 0.540 452 K N -2.437 117.947 120.400 -0.027 0.000 3.020 452 K HA -0.243 4.079 4.320 0.004 0.000 0.266 452 K C 1.017 177.600 176.600 -0.029 0.000 1.067 452 K CA 1.075 57.348 56.287 -0.024 0.000 0.780 452 K CB -1.690 30.793 32.500 -0.028 0.000 1.220 452 K HN 0.917 nan 8.250 nan 0.000 0.483 453 G N 0.449 109.237 108.800 -0.019 0.000 2.253 453 G HA2 -0.298 3.665 3.960 0.004 0.000 0.209 453 G HA3 -0.298 3.665 3.960 0.004 0.000 0.209 453 G C -0.155 174.729 174.900 -0.027 0.000 0.997 453 G CA 0.080 45.166 45.100 -0.022 0.000 0.640 453 G HN 0.449 nan 8.290 nan 0.000 0.496 454 N N 1.179 119.853 118.700 -0.044 0.000 3.229 454 N HA 0.439 5.181 4.740 0.004 0.000 0.275 454 N C 0.186 175.664 175.510 -0.052 0.000 1.225 454 N CA -0.677 52.330 53.050 -0.072 0.000 1.119 454 N CB -0.074 38.366 38.487 -0.077 0.000 1.392 454 N HN 0.132 nan 8.380 nan 0.000 0.520 455 L N 2.287 123.508 121.223 -0.002 0.000 2.559 455 L HA 0.031 4.373 4.340 0.004 0.000 0.282 455 L C 0.677 177.659 176.870 0.188 0.000 1.232 455 L CA 1.071 55.985 54.840 0.124 0.000 0.885 455 L CB 0.206 42.440 42.059 0.292 0.000 1.131 455 L HN 0.366 nan 8.230 nan 0.000 0.498 456 R N 1.162 121.774 120.500 0.187 0.000 2.561 456 R HA 0.435 4.777 4.340 0.004 0.000 0.297 456 R C -0.462 176.007 176.300 0.282 0.000 0.969 456 R CA -0.657 55.578 56.100 0.225 0.000 0.879 456 R CB 1.776 32.066 30.300 -0.016 0.000 1.178 456 R HN 0.742 nan 8.270 nan 0.000 0.445 457 S N 1.611 117.487 115.700 0.293 0.000 2.549 457 S HA 0.592 5.065 4.470 0.004 0.000 0.283 457 S C -0.015 174.633 174.600 0.081 0.000 1.320 457 S CA -0.405 57.860 58.200 0.108 0.000 1.058 457 S CB 1.382 64.597 63.200 0.024 0.000 0.882 457 S HN 0.714 nan 8.310 nan 0.000 0.498 458 A N 2.775 125.589 122.820 -0.010 0.000 2.602 458 A HA 0.853 5.175 4.320 0.004 0.000 0.290 458 A C -1.121 176.400 177.584 -0.105 0.000 1.114 458 A CA -0.883 51.058 52.037 -0.160 0.000 0.683 458 A CB 1.257 20.109 19.000 -0.248 0.000 1.281 458 A HN 1.397 nan 8.150 nan 0.000 0.416 459 I N -0.019 120.467 120.570 -0.141 0.000 2.722 459 I HA 0.600 4.773 4.170 0.004 0.000 0.292 459 I C -1.348 174.806 176.117 0.061 0.000 1.267 459 I CA -0.033 61.330 61.300 0.106 0.000 1.036 459 I CB 2.367 40.413 38.000 0.076 0.000 1.281 459 I HN 0.601 nan 8.210 nan 0.000 0.423 460 T N 7.856 122.511 114.554 0.168 0.000 2.792 460 T HA 0.592 4.945 4.350 0.004 0.000 0.280 460 T C -0.427 174.070 174.700 -0.338 0.000 0.990 460 T CA -0.237 61.824 62.100 -0.066 0.000 0.960 460 T CB 1.017 69.853 68.868 -0.053 0.000 0.939 460 T HN 0.314 nan 8.240 nan 0.000 0.439 461 I N 4.057 124.347 120.570 -0.467 0.000 2.354 461 I HA 0.404 4.577 4.170 0.004 0.000 0.286 461 I C -0.516 175.289 176.117 -0.520 0.000 1.007 461 I CA -0.693 60.347 61.300 -0.434 0.000 1.167 461 I CB 0.704 38.425 38.000 -0.466 0.000 1.320 461 I HN 0.461 nan 8.210 nan 0.000 0.458 462 F N 6.474 126.345 119.950 -0.132 0.000 2.375 462 F HA 0.422 4.951 4.527 0.004 0.000 0.313 462 F C -1.830 173.826 175.800 -0.241 0.000 1.176 462 F CA -2.361 55.476 58.000 -0.271 0.000 1.142 462 F CB -0.227 38.651 39.000 -0.202 0.000 1.275 462 F HN 0.230 nan 8.300 nan 0.000 0.544 463 P HA -0.058 nan 4.420 nan 0.000 0.263 463 P C -0.865 176.364 177.300 -0.119 0.000 1.175 463 P CA 0.042 62.947 63.100 -0.325 0.000 0.761 463 P CB 0.178 31.468 31.700 -0.683 0.000 0.794 464 Q N 3.572 123.265 119.800 -0.178 0.000 2.492 464 Q HA 0.181 4.523 4.340 0.004 0.000 0.238 464 Q C -0.216 175.660 176.000 -0.207 0.000 1.045 464 Q CA -0.369 55.147 55.803 -0.478 0.000 0.934 464 Q CB 0.624 28.783 28.738 -0.965 0.000 1.276 464 Q HN 0.343 nan 8.270 nan 0.000 0.521 465 R N 0.226 120.603 120.500 -0.206 0.000 2.643 465 R HA 0.097 4.439 4.340 0.004 0.000 0.270 465 R C 0.760 177.005 176.300 -0.092 0.000 1.061 465 R CA 0.815 56.872 56.100 -0.072 0.000 1.107 465 R CB 0.668 30.928 30.300 -0.067 0.000 0.999 465 R HN 0.964 nan 8.270 nan 0.000 0.460 466 T N -2.694 111.847 114.554 -0.021 0.000 3.463 466 T HA -0.025 4.327 4.350 0.004 0.000 0.203 466 T C 0.923 175.614 174.700 -0.016 0.000 0.955 466 T CA 0.153 62.229 62.100 -0.040 0.000 1.230 466 T CB -0.171 68.670 68.868 -0.045 0.000 1.392 466 T HN 0.624 nan 8.240 nan 0.000 0.361 467 D N 0.901 121.320 120.400 0.032 0.000 2.369 467 D HA 0.330 4.972 4.640 0.004 0.000 0.211 467 D C 1.613 177.951 176.300 0.064 0.000 1.077 467 D CA 0.592 54.620 54.000 0.047 0.000 0.842 467 D CB -0.289 40.553 40.800 0.070 0.000 0.947 467 D HN 0.938 nan 8.370 nan 0.000 0.509 468 G N 0.825 109.666 108.800 0.069 0.000 2.179 468 G HA2 -0.368 3.594 3.960 0.004 0.000 0.260 468 G HA3 -0.368 3.594 3.960 0.004 0.000 0.260 468 G C 1.018 175.946 174.900 0.047 0.000 0.977 468 G CA 0.511 45.638 45.100 0.044 0.000 0.641 468 G HN 0.470 nan 8.290 nan 0.000 0.533 469 K N -0.671 119.786 120.400 0.095 0.000 2.355 469 K HA 0.255 4.577 4.320 0.004 0.000 0.198 469 K C 0.605 177.059 176.600 -0.242 0.000 1.039 469 K CA 0.342 56.607 56.287 -0.036 0.000 1.075 469 K CB 0.388 32.871 32.500 -0.029 0.000 0.870 469 K HN 0.491 nan 8.250 nan 0.000 0.540 470 H N 0.474 119.552 119.070 0.014 0.000 2.505 470 H HA 0.195 4.754 4.556 0.004 0.000 0.260 470 H C -1.035 174.312 175.328 0.030 0.000 1.168 470 H CA -0.867 55.186 56.048 0.008 0.000 0.945 470 H CB 0.059 29.842 29.762 0.036 0.000 1.800 470 H HN -0.007 nan 8.280 nan 0.000 0.586 471 D N 0.282 120.736 120.400 0.089 0.000 2.399 471 D HA 0.031 4.674 4.640 0.004 0.000 0.241 471 D C -0.086 176.254 176.300 0.067 0.000 1.133 471 D CA 0.415 54.492 54.000 0.128 0.000 0.890 471 D CB 0.586 41.435 40.800 0.082 0.000 1.201 471 D HN 0.106 nan 8.370 nan 0.000 0.432 472 F N 1.782 121.762 119.950 0.050 0.000 2.420 472 F HA 0.439 4.968 4.527 0.004 0.000 0.342 472 F C 0.793 176.619 175.800 0.045 0.000 1.113 472 F CA -0.377 57.638 58.000 0.025 0.000 1.059 472 F CB 0.978 40.001 39.000 0.038 0.000 1.128 472 F HN -0.139 nan 8.300 nan 0.000 0.475 473 R N 1.906 122.500 120.500 0.157 0.000 2.668 473 R HA 0.537 4.880 4.340 0.004 0.000 0.272 473 R C -1.773 174.656 176.300 0.215 0.000 1.019 473 R CA -0.956 55.250 56.100 0.177 0.000 0.894 473 R CB 2.058 32.451 30.300 0.155 0.000 1.228 473 R HN 0.351 nan 8.270 nan 0.000 0.460 474 V N 2.921 122.945 119.914 0.184 0.000 2.328 474 V HA 0.158 4.281 4.120 0.004 0.000 0.278 474 V C 0.365 176.604 176.094 0.242 0.000 1.021 474 V CA -0.498 61.907 62.300 0.175 0.000 0.838 474 V CB 1.135 33.012 31.823 0.090 0.000 0.999 474 V HN 0.733 nan 8.190 nan 0.000 0.447 475 W N 2.388 123.701 121.300 0.022 0.000 2.425 475 W HA -0.022 4.641 4.660 0.004 0.000 0.277 475 W C 1.081 177.535 176.519 -0.107 0.000 1.231 475 W CA -0.132 57.282 57.345 0.115 0.000 1.248 475 W CB -0.678 28.984 29.460 0.338 0.000 1.117 475 W HN 0.522 nan 8.180 nan 0.000 0.568 476 N N -0.105 118.521 118.700 -0.125 0.000 2.453 476 N HA 0.008 4.750 4.740 0.004 0.000 0.253 476 N C 1.351 176.639 175.510 -0.371 0.000 1.252 476 N CA 0.902 53.563 53.050 -0.648 0.000 0.917 476 N CB 0.643 38.903 38.487 -0.379 0.000 1.117 476 N HN -0.095 nan 8.380 nan 0.000 0.442 477 S N 0.282 115.748 115.700 -0.390 0.000 2.446 477 S HA 0.020 4.492 4.470 0.004 0.000 0.225 477 S C 0.301 174.785 174.600 -0.194 0.000 1.016 477 S CA 0.507 58.585 58.200 -0.204 0.000 0.943 477 S CB 0.117 63.246 63.200 -0.118 0.000 0.786 477 S HN 0.639 nan 8.310 nan 0.000 0.508 478 Q N -0.585 119.081 119.800 -0.223 0.000 2.389 478 Q HA 0.499 4.841 4.340 0.004 0.000 0.277 478 Q C 0.145 175.992 176.000 -0.255 0.000 1.082 478 Q CA -0.517 55.151 55.803 -0.224 0.000 0.810 478 Q CB 2.075 30.722 28.738 -0.152 0.000 1.374 478 Q HN 0.122 nan 8.270 nan 0.000 0.422 479 L N 0.750 121.821 121.223 -0.253 0.000 2.083 479 L HA -0.007 4.335 4.340 0.004 0.000 0.209 479 L C 0.549 177.261 176.870 -0.264 0.000 1.083 479 L CA 1.357 56.064 54.840 -0.221 0.000 0.752 479 L CB -0.046 41.880 42.059 -0.222 0.000 0.899 479 L HN 0.479 nan 8.230 nan 0.000 0.433 480 I N -0.508 119.819 120.570 -0.404 0.000 2.436 480 I HA 0.410 4.582 4.170 0.004 0.000 0.289 480 I C -0.263 175.251 176.117 -1.005 0.000 1.010 480 I CA -0.465 60.446 61.300 -0.649 0.000 1.098 480 I CB 1.911 39.476 38.000 -0.725 0.000 1.266 480 I HN 0.057 nan 8.210 nan 0.000 0.434 481 R N 4.112 124.116 120.500 -0.825 0.000 2.687 481 R HA 0.403 4.745 4.340 0.004 0.000 0.265 481 R C -1.852 174.194 176.300 -0.424 0.000 1.048 481 R CA -0.936 54.778 56.100 -0.643 0.000 0.884 481 R CB 2.391 32.547 30.300 -0.241 0.000 1.258 481 R HN 0.440 nan 8.270 nan 0.000 0.469 482 Y N 0.586 120.885 120.300 -0.001 0.000 2.310 482 Y HA 0.457 5.009 4.550 0.004 0.000 0.326 482 Y C 0.946 176.887 175.900 0.069 0.000 1.151 482 Y CA -0.584 57.571 58.100 0.091 0.000 1.195 482 Y CB 1.477 40.077 38.460 0.233 0.000 1.210 482 Y HN 0.628 nan 8.280 nan 0.000 0.483 483 A N 1.842 124.786 122.820 0.206 0.000 2.448 483 A HA 0.550 4.872 4.320 0.004 0.000 0.239 483 A C 0.466 177.927 177.584 -0.206 0.000 1.080 483 A CA 0.343 52.346 52.037 -0.056 0.000 0.779 483 A CB -0.225 18.725 19.000 -0.083 0.000 1.026 483 A HN 0.895 nan 8.150 nan 0.000 0.499 484 G N -0.449 108.118 108.800 -0.388 0.000 2.643 484 G HA2 0.584 4.546 3.960 0.004 0.000 0.305 484 G HA3 0.584 4.546 3.960 0.004 0.000 0.305 484 G C -1.457 173.203 174.900 -0.401 0.000 1.387 484 G CA -0.312 44.614 45.100 -0.290 0.000 0.982 484 G HN 0.548 nan 8.290 nan 0.000 0.501 485 Y N 0.943 121.255 120.300 0.019 0.000 2.338 485 Y HA 0.491 5.043 4.550 0.004 0.000 0.333 485 Y C 0.302 176.196 175.900 -0.011 0.000 0.968 485 Y CA -1.245 56.861 58.100 0.010 0.000 1.123 485 Y CB 2.471 40.935 38.460 0.005 0.000 1.165 485 Y HN 0.410 nan 8.280 nan 0.000 0.452 486 K N 3.423 123.900 120.400 0.128 0.000 2.349 486 K HA 0.185 4.507 4.320 0.004 0.000 0.288 486 K C -0.370 176.266 176.600 0.060 0.000 1.058 486 K CA -0.139 56.188 56.287 0.067 0.000 0.953 486 K CB 0.437 32.962 32.500 0.041 0.000 0.997 486 K HN 0.498 nan 8.250 nan 0.000 0.477 487 Q N 5.017 124.840 119.800 0.038 0.000 2.260 487 Q HA 0.197 4.539 4.340 0.004 0.000 0.242 487 Q C -1.624 174.379 176.000 0.006 0.000 0.932 487 Q CA -1.977 53.835 55.803 0.015 0.000 0.891 487 Q CB 0.624 29.365 28.738 0.005 0.000 1.222 487 Q HN 0.495 nan 8.270 nan 0.000 0.453 488 P HA -0.165 nan 4.420 nan 0.000 0.219 488 P C 0.362 177.660 177.300 -0.004 0.000 1.146 488 P CA 1.257 64.353 63.100 -0.006 0.000 0.808 488 P CB 0.228 31.920 31.700 -0.012 0.000 0.779 489 D N -1.213 119.184 120.400 -0.005 0.000 2.336 489 D HA 0.078 4.720 4.640 0.004 0.000 0.229 489 D C 1.468 177.768 176.300 -0.000 0.000 1.061 489 D CA 0.561 54.559 54.000 -0.004 0.000 0.875 489 D CB -0.866 39.930 40.800 -0.007 0.000 0.904 489 D HN 0.275 nan 8.370 nan 0.000 0.525 490 G N -0.107 108.694 108.800 0.003 0.000 2.195 490 G HA2 -0.297 3.665 3.960 0.004 0.000 0.246 490 G HA3 -0.297 3.665 3.960 0.004 0.000 0.246 490 G C 0.501 175.405 174.900 0.007 0.000 0.984 490 G CA 0.483 45.587 45.100 0.006 0.000 0.633 490 G HN 0.839 nan 8.290 nan 0.000 0.525 491 S N -0.564 115.139 115.700 0.005 0.000 2.681 491 S HA 0.761 5.233 4.470 0.004 0.000 0.270 491 S C -0.043 174.561 174.600 0.007 0.000 1.209 491 S CA 0.572 58.774 58.200 0.003 0.000 0.988 491 S CB 2.011 65.212 63.200 0.000 0.000 1.006 491 S HN 0.667 nan 8.310 nan 0.000 0.558 492 T N 1.554 116.107 114.554 -0.002 0.000 2.848 492 T HA 0.508 4.860 4.350 0.004 0.000 0.285 492 T C -1.104 173.590 174.700 -0.011 0.000 0.995 492 T CA -0.523 61.577 62.100 -0.000 0.000 0.970 492 T CB 1.197 70.049 68.868 -0.027 0.000 0.976 492 T HN 0.609 nan 8.240 nan 0.000 0.441 493 L N 3.640 124.891 121.223 0.046 0.000 2.275 493 L HA 0.762 5.105 4.340 0.004 0.000 0.288 493 L C 0.655 177.559 176.870 0.056 0.000 1.046 493 L CA 1.134 56.010 54.840 0.059 0.000 0.805 493 L CB -0.153 41.975 42.059 0.115 0.000 1.193 493 L HN 1.000 nan 8.230 nan 0.000 0.426 494 G N 4.128 112.870 108.800 -0.097 0.000 2.484 494 G HA2 -0.213 3.750 3.960 0.004 0.000 0.225 494 G HA3 -0.213 3.750 3.960 0.004 0.000 0.225 494 G C -0.818 173.768 174.900 -0.523 0.000 1.250 494 G CA -0.022 44.965 45.100 -0.190 0.000 0.926 494 G HN 0.850 nan 8.290 nan 0.000 0.581 495 D N 1.492 121.733 120.400 -0.264 0.000 2.347 495 D HA 0.547 5.190 4.640 0.004 0.000 0.235 495 D C -1.003 175.241 176.300 -0.094 0.000 1.149 495 D CA -1.945 51.920 54.000 -0.226 0.000 0.850 495 D CB 1.423 42.412 40.800 0.315 0.000 1.061 495 D HN -0.009 nan 8.370 nan 0.000 0.487 496 P HA -0.074 nan 4.420 nan 0.000 0.219 496 P C 0.884 178.204 177.300 0.032 0.000 1.146 496 P CA 0.843 63.922 63.100 -0.035 0.000 0.808 496 P CB 0.281 31.960 31.700 -0.034 0.000 0.779 497 A N -0.370 122.498 122.820 0.080 0.000 2.067 497 A HA -0.124 4.198 4.320 0.004 0.000 0.219 497 A C 1.645 179.298 177.584 0.115 0.000 1.158 497 A CA 1.347 53.451 52.037 0.112 0.000 0.661 497 A CB -0.841 18.255 19.000 0.160 0.000 0.801 497 A HN 0.164 nan 8.150 nan 0.000 0.452 498 N N -0.414 118.349 118.700 0.105 0.000 2.238 498 N HA 0.130 4.872 4.740 0.004 0.000 0.222 498 N C 1.110 176.656 175.510 0.060 0.000 1.133 498 N CA 0.198 53.318 53.050 0.116 0.000 0.854 498 N CB 0.662 39.233 38.487 0.139 0.000 1.041 498 N HN 0.199 nan 8.380 nan 0.000 0.510 499 V N 1.268 121.193 119.914 0.019 0.000 2.287 499 V HA -0.288 3.834 4.120 0.004 0.000 0.248 499 V C 2.664 178.737 176.094 -0.035 0.000 1.053 499 V CA 1.919 64.206 62.300 -0.023 0.000 1.027 499 V CB -0.397 31.424 31.823 -0.004 0.000 0.646 499 V HN 0.368 nan 8.190 nan 0.000 0.447 500 Q N -0.863 118.925 119.800 -0.020 0.000 2.084 500 Q HA -0.256 4.086 4.340 0.004 0.000 0.202 500 Q C 2.134 177.989 176.000 -0.242 0.000 0.978 500 Q CA 2.267 58.003 55.803 -0.111 0.000 0.844 500 Q CB -0.274 28.421 28.738 -0.071 0.000 0.898 500 Q HN 0.620 nan 8.270 nan 0.000 0.426 501 F N 0.820 120.576 119.950 -0.323 0.000 2.186 501 F HA -0.130 4.400 4.527 0.004 0.000 0.299 501 F C 2.009 177.686 175.800 -0.205 0.000 1.090 501 F CA 1.858 59.644 58.000 -0.357 0.000 1.307 501 F CB -0.556 38.342 39.000 -0.170 0.000 1.019 501 F HN 0.014 nan 8.300 nan 0.000 0.489 502 T N 0.337 114.743 114.554 -0.246 0.000 2.746 502 T HA -0.208 4.145 4.350 0.004 0.000 0.267 502 T C 1.729 176.327 174.700 -0.169 0.000 1.039 502 T CA 1.882 63.830 62.100 -0.252 0.000 1.142 502 T CB -0.334 68.423 68.868 -0.185 0.000 0.866 502 T HN 0.402 nan 8.240 nan 0.000 0.444 503 E N 0.554 120.667 120.200 -0.145 0.000 2.077 503 E HA -0.075 4.277 4.350 0.004 0.000 0.193 503 E C 2.187 178.699 176.600 -0.147 0.000 0.989 503 E CA 0.950 57.293 56.400 -0.096 0.000 0.800 503 E CB -0.292 29.354 29.700 -0.090 0.000 0.746 503 E HN 0.485 nan 8.360 nan 0.000 0.452 504 I N 0.726 121.140 120.570 -0.260 0.000 2.226 504 I HA -0.315 3.857 4.170 0.004 0.000 0.245 504 I C 2.451 178.434 176.117 -0.223 0.000 1.100 504 I CA 0.665 61.832 61.300 -0.223 0.000 1.374 504 I CB -0.332 37.527 38.000 -0.234 0.000 1.057 504 I HN 0.262 nan 8.210 nan 0.000 0.413 505 C N 0.862 119.927 119.300 -0.391 0.000 2.413 505 C HA -0.164 4.298 4.460 0.004 0.000 0.276 505 C C 2.747 177.744 174.990 0.012 0.000 1.236 505 C CA 0.681 59.521 59.018 -0.296 0.000 1.735 505 C CB -0.829 26.605 27.740 -0.511 0.000 2.031 505 C HN 0.428 nan 8.230 nan 0.000 0.474 506 I N 0.422 121.048 120.570 0.094 0.000 2.179 506 I HA -0.289 3.883 4.170 0.004 0.000 0.242 506 I C 2.787 178.911 176.117 0.012 0.000 1.088 506 I CA 1.778 63.147 61.300 0.114 0.000 1.357 506 I CB -0.683 37.373 38.000 0.093 0.000 1.051 506 I HN 0.487 nan 8.210 nan 0.000 0.409 507 Q N 0.526 120.305 119.800 -0.035 0.000 2.124 507 Q HA -0.249 4.094 4.340 0.004 0.000 0.202 507 Q C 2.024 177.982 176.000 -0.071 0.000 0.977 507 Q CA 1.313 57.076 55.803 -0.065 0.000 0.850 507 Q CB 0.087 28.769 28.738 -0.093 0.000 0.901 507 Q HN 0.450 nan 8.270 nan 0.000 0.429 508 Q N -1.233 118.528 119.800 -0.064 0.000 2.488 508 Q HA 0.032 4.374 4.340 0.004 0.000 0.211 508 Q C 1.070 177.039 176.000 -0.051 0.000 0.967 508 Q CA 1.121 56.885 55.803 -0.066 0.000 0.926 508 Q CB 0.912 29.601 28.738 -0.082 0.000 0.992 508 Q HN 0.638 nan 8.270 nan 0.000 0.506 509 G N -0.681 108.108 108.800 -0.018 0.000 2.260 509 G HA2 -0.194 3.768 3.960 0.004 0.000 0.179 509 G HA3 -0.194 3.768 3.960 0.004 0.000 0.179 509 G C -0.509 174.422 174.900 0.052 0.000 1.002 509 G CA -0.328 44.766 45.100 -0.010 0.000 0.677 509 G HN 0.263 nan 8.290 nan 0.000 0.486 510 W N 4.093 125.324 121.300 -0.115 0.000 2.264 510 W HA 0.592 5.254 4.660 0.004 0.000 0.331 510 W C 0.075 176.560 176.519 -0.056 0.000 1.364 510 W CA -0.516 56.773 57.345 -0.092 0.000 1.253 510 W CB 0.694 30.092 29.460 -0.103 0.000 1.215 510 W HN -0.115 nan 8.180 nan 0.000 0.561 511 K N 6.642 126.747 120.400 -0.492 0.000 2.250 511 K HA 0.363 4.685 4.320 0.004 0.000 0.280 511 K C -0.132 175.835 176.600 -1.055 0.000 1.098 511 K CA -0.254 55.705 56.287 -0.546 0.000 0.916 511 K CB 0.421 32.739 32.500 -0.303 0.000 1.209 511 K HN 0.507 nan 8.250 nan 0.000 0.461 512 A N 5.368 127.554 122.820 -1.057 0.000 2.451 512 A HA 0.217 4.539 4.320 0.004 0.000 0.266 512 A C -1.008 176.224 177.584 -0.586 0.000 1.119 512 A CA -0.929 50.400 52.037 -1.179 0.000 0.786 512 A CB 0.106 18.777 19.000 -0.548 0.000 1.061 512 A HN 0.407 nan 8.150 nan 0.000 0.503 513 P HA -0.107 nan 4.420 nan 0.000 0.230 513 P C -0.076 177.113 177.300 -0.186 0.000 1.158 513 P CA 0.159 63.148 63.100 -0.185 0.000 0.769 513 P CB -0.031 31.654 31.700 -0.026 0.000 0.807 514 R N -0.571 119.759 120.500 -0.284 0.000 3.205 514 R HA -0.108 4.235 4.340 0.004 0.000 0.249 514 R C 0.755 176.933 176.300 -0.202 0.000 0.937 514 R CA 0.305 56.040 56.100 -0.607 0.000 0.641 514 R CB -2.376 27.512 30.300 -0.686 0.000 1.114 514 R HN 0.372 nan 8.270 nan 0.000 0.451 515 G N -0.600 108.248 108.800 0.080 0.000 2.887 515 G HA2 0.396 4.359 3.960 0.004 0.000 0.277 515 G HA3 0.396 4.359 3.960 0.004 0.000 0.277 515 G C 0.238 175.233 174.900 0.158 0.000 1.346 515 G CA -0.636 44.528 45.100 0.107 0.000 1.058 515 G HN 0.229 nan 8.290 nan 0.000 0.535 516 R N -1.550 118.987 120.500 0.063 0.000 2.200 516 R HA 0.183 4.526 4.340 0.004 0.000 0.208 516 R C -0.191 175.804 176.300 -0.509 0.000 1.033 516 R CA 0.582 56.584 56.100 -0.162 0.000 1.000 516 R CB -0.040 30.141 30.300 -0.199 0.000 0.906 516 R HN 0.347 nan 8.270 nan 0.000 0.462 517 F N 1.125 121.091 119.950 0.027 0.000 2.593 517 F HA 0.279 4.808 4.527 0.004 0.000 0.336 517 F C -1.119 174.710 175.800 0.048 0.000 1.491 517 F CA -1.118 56.681 58.000 -0.335 0.000 1.114 517 F CB 0.957 39.528 39.000 -0.715 0.000 1.468 517 F HN -0.234 nan 8.300 nan 0.000 0.579 518 D N 1.662 122.308 120.400 0.409 0.000 2.249 518 D HA 0.228 4.870 4.640 0.004 0.000 0.246 518 D C 0.131 176.755 176.300 0.539 0.000 1.114 518 D CA -0.053 54.237 54.000 0.483 0.000 0.854 518 D CB 2.587 43.717 40.800 0.550 0.000 1.132 518 D HN -0.018 nan 8.370 nan 0.000 0.461 519 V N 3.596 123.769 119.914 0.431 0.000 2.521 519 V HA 0.023 4.146 4.120 0.004 0.000 0.286 519 V C 0.940 177.080 176.094 0.076 0.000 1.034 519 V CA -0.318 62.096 62.300 0.190 0.000 1.045 519 V CB 0.344 32.228 31.823 0.101 0.000 0.974 519 V HN 0.339 nan 8.190 nan 0.000 0.480 520 L N 8.346 129.513 121.223 -0.093 0.000 2.464 520 L HA 0.313 4.656 4.340 0.004 0.000 0.264 520 L C -1.723 174.950 176.870 -0.328 0.000 1.199 520 L CA -1.193 53.449 54.840 -0.330 0.000 0.818 520 L CB 0.479 42.450 42.059 -0.146 0.000 1.102 520 L HN 0.490 nan 8.230 nan 0.000 0.473 521 P HA 0.243 nan 4.420 nan 0.000 0.281 521 P C -1.066 176.156 177.300 -0.130 0.000 1.264 521 P CA -0.584 62.297 63.100 -0.364 0.000 0.824 521 P CB 1.035 32.353 31.700 -0.636 0.000 1.092 522 L N 1.379 122.604 121.223 0.003 0.000 2.371 522 L HA 0.296 4.639 4.340 0.004 0.000 0.272 522 L C 0.466 177.406 176.870 0.118 0.000 1.124 522 L CA -0.690 54.217 54.840 0.113 0.000 0.816 522 L CB 0.392 42.563 42.059 0.186 0.000 1.129 522 L HN 0.254 nan 8.230 nan 0.000 0.448 523 L N 5.201 126.532 121.223 0.180 0.000 2.353 523 L HA 0.502 4.844 4.340 0.004 0.000 0.270 523 L C -0.896 175.987 176.870 0.021 0.000 1.003 523 L CA -0.001 54.877 54.840 0.064 0.000 0.862 523 L CB 0.948 43.118 42.059 0.185 0.000 1.221 523 L HN 0.364 nan 8.230 nan 0.000 0.430 524 L N 4.283 125.493 121.223 -0.022 0.000 2.322 524 L HA 0.593 4.935 4.340 0.004 0.000 0.281 524 L C -0.305 176.456 176.870 -0.181 0.000 1.014 524 L CA -0.546 54.269 54.840 -0.042 0.000 0.815 524 L CB 1.800 43.873 42.059 0.024 0.000 1.247 524 L HN 0.579 nan 8.230 nan 0.000 0.421 525 Q N 2.799 122.492 119.800 -0.179 0.000 2.333 525 Q HA 0.740 5.082 4.340 0.004 0.000 0.265 525 Q C -1.370 174.449 176.000 -0.302 0.000 0.989 525 Q CA -0.613 55.045 55.803 -0.243 0.000 0.842 525 Q CB 2.082 30.755 28.738 -0.108 0.000 1.262 525 Q HN 0.786 nan 8.270 nan 0.000 0.451 526 A N 4.279 126.844 122.820 -0.426 0.000 2.331 526 A HA 0.373 4.695 4.320 0.004 0.000 0.320 526 A C 0.043 177.087 177.584 -0.900 0.000 1.138 526 A CA -0.447 51.059 52.037 -0.886 0.000 0.790 526 A CB 0.754 19.478 19.000 -0.460 0.000 1.206 526 A HN 1.123 nan 8.150 nan 0.000 0.470 527 N N 1.150 118.946 118.700 -1.506 0.000 2.721 527 N HA -0.250 4.492 4.740 0.004 0.000 0.249 527 N C 1.007 176.372 175.510 -0.242 0.000 1.072 527 N CA 1.338 54.065 53.050 -0.538 0.000 0.710 527 N CB -0.632 37.736 38.487 -0.199 0.000 0.993 527 N HN 2.238 nan 8.380 nan 0.000 0.547 528 G N -1.226 107.423 108.800 -0.251 0.000 2.184 528 G HA2 -0.321 3.641 3.960 0.004 0.000 0.264 528 G HA3 -0.321 3.641 3.960 0.004 0.000 0.264 528 G C 0.147 174.993 174.900 -0.090 0.000 0.975 528 G CA 0.554 45.560 45.100 -0.157 0.000 0.642 528 G HN 0.592 nan 8.290 nan 0.000 0.536 529 N N 1.145 119.757 118.700 -0.145 0.000 2.408 529 N HA 0.330 5.072 4.740 0.004 0.000 0.260 529 N C -0.107 175.316 175.510 -0.145 0.000 1.242 529 N CA -0.371 52.621 53.050 -0.097 0.000 0.959 529 N CB 0.370 38.793 38.487 -0.107 0.000 1.201 529 N HN 0.152 nan 8.380 nan 0.000 0.511 530 D N 1.310 121.647 120.400 -0.105 0.000 2.443 530 D HA 0.096 4.738 4.640 0.004 0.000 0.239 530 D C -1.833 174.214 176.300 -0.422 0.000 1.136 530 D CA -0.435 53.399 54.000 -0.277 0.000 0.879 530 D CB 0.101 40.897 40.800 -0.007 0.000 1.195 530 D HN 0.282 nan 8.370 nan 0.000 0.443 531 P HA 0.124 nan 4.420 nan 0.000 0.272 531 P C -0.651 176.396 177.300 -0.423 0.000 1.223 531 P CA -0.177 62.492 63.100 -0.718 0.000 0.784 531 P CB 1.138 31.961 31.700 -1.462 0.000 0.923 532 E N 0.881 120.890 120.200 -0.318 0.000 2.256 532 E HA 0.463 4.815 4.350 0.004 0.000 0.267 532 E C -0.566 175.764 176.600 -0.451 0.000 0.892 532 E CA -1.002 55.184 56.400 -0.357 0.000 0.775 532 E CB 1.706 31.190 29.700 -0.360 0.000 1.207 532 E HN 0.361 nan 8.360 nan 0.000 0.420 533 L N 2.462 123.327 121.223 -0.597 0.000 2.334 533 L HA 0.490 4.832 4.340 0.004 0.000 0.277 533 L C -0.892 175.404 176.870 -0.956 0.000 1.075 533 L CA -0.229 54.290 54.840 -0.535 0.000 0.804 533 L CB 0.301 42.163 42.059 -0.330 0.000 1.174 533 L HN 0.441 nan 8.230 nan 0.000 0.438 534 F N 0.631 120.378 119.950 -0.340 0.000 2.608 534 F HA 0.341 4.870 4.527 0.004 0.000 0.309 534 F C -0.180 175.415 175.800 -0.342 0.000 1.103 534 F CA -0.663 57.010 58.000 -0.545 0.000 0.954 534 F CB 1.789 40.151 39.000 -1.063 0.000 1.267 534 F HN 0.342 nan 8.300 nan 0.000 0.444 535 Q N 3.295 123.040 119.800 -0.092 0.000 2.257 535 Q HA 0.546 4.888 4.340 0.004 0.000 0.255 535 Q C -0.810 175.317 176.000 0.210 0.000 0.920 535 Q CA -0.593 55.245 55.803 0.058 0.000 0.927 535 Q CB 1.330 30.125 28.738 0.095 0.000 1.229 535 Q HN 0.703 nan 8.270 nan 0.000 0.433 536 I N 6.176 126.888 120.570 0.237 0.000 2.556 536 I HA 0.128 4.301 4.170 0.004 0.000 0.284 536 I C -1.968 174.274 176.117 0.208 0.000 1.114 536 I CA -1.994 59.480 61.300 0.289 0.000 1.418 536 I CB 0.768 38.853 38.000 0.141 0.000 1.394 536 I HN 0.459 nan 8.210 nan 0.000 0.552 537 P HA 0.014 nan 4.420 nan 0.000 0.258 537 P C -2.030 175.331 177.300 0.101 0.000 1.187 537 P CA -0.724 62.462 63.100 0.143 0.000 0.767 537 P CB 0.114 31.879 31.700 0.109 0.000 0.770 538 P HA -0.251 nan 4.420 nan 0.000 0.217 538 P C 1.387 178.727 177.300 0.068 0.000 1.151 538 P CA 1.460 64.612 63.100 0.088 0.000 0.849 538 P CB -0.222 31.533 31.700 0.090 0.000 0.787 539 E N -0.733 119.503 120.200 0.059 0.000 2.401 539 E HA -0.139 4.213 4.350 0.004 0.000 0.199 539 E C 1.283 177.905 176.600 0.036 0.000 1.023 539 E CA 1.034 57.460 56.400 0.044 0.000 0.859 539 E CB -0.832 28.891 29.700 0.038 0.000 0.780 539 E HN 0.244 nan 8.360 nan 0.000 0.523 540 L N 0.831 122.077 121.223 0.040 0.000 2.585 540 L HA 0.127 4.470 4.340 0.004 0.000 0.226 540 L C 0.355 177.245 176.870 0.033 0.000 1.113 540 L CA 0.201 55.058 54.840 0.030 0.000 0.876 540 L CB 0.773 42.843 42.059 0.019 0.000 1.072 540 L HN -0.128 nan 8.230 nan 0.000 0.468 541 V N 1.509 121.447 119.914 0.041 0.000 2.334 541 V HA 0.219 4.341 4.120 0.004 0.000 0.267 541 V C -0.088 176.038 176.094 0.053 0.000 1.040 541 V CA -0.743 61.581 62.300 0.040 0.000 0.866 541 V CB 1.297 33.143 31.823 0.038 0.000 1.019 541 V HN -0.031 nan 8.190 nan 0.000 0.468 542 L N 6.086 127.343 121.223 0.057 0.000 2.319 542 L HA 0.489 4.832 4.340 0.004 0.000 0.280 542 L C 0.117 177.021 176.870 0.057 0.000 1.099 542 L CA 0.677 55.541 54.840 0.041 0.000 0.828 542 L CB 0.535 42.611 42.059 0.028 0.000 1.150 542 L HN 0.673 nan 8.230 nan 0.000 0.442 543 E N 3.225 123.440 120.200 0.026 0.000 2.336 543 E HA 0.655 5.007 4.350 0.004 0.000 0.267 543 E C -1.510 175.045 176.600 -0.076 0.000 0.906 543 E CA -0.989 55.430 56.400 0.032 0.000 0.781 543 E CB 2.578 32.337 29.700 0.098 0.000 1.261 543 E HN 0.357 nan 8.360 nan 0.000 0.436 544 V N 2.696 122.546 119.914 -0.106 0.000 2.482 544 V HA 0.313 4.435 4.120 0.004 0.000 0.295 544 V C -2.504 173.568 176.094 -0.036 0.000 1.026 544 V CA -2.065 60.125 62.300 -0.183 0.000 0.856 544 V CB 1.519 33.010 31.823 -0.553 0.000 1.001 544 V HN 0.537 nan 8.190 nan 0.000 0.424 545 P HA 0.280 nan 4.420 nan 0.000 0.276 545 P C -0.693 176.647 177.300 0.067 0.000 1.235 545 P CA -0.187 62.920 63.100 0.012 0.000 0.772 545 P CB 0.454 32.158 31.700 0.007 0.000 0.871 546 I N 4.640 125.290 120.570 0.133 0.000 2.325 546 I HA 0.323 4.495 4.170 0.004 0.000 0.291 546 I C 1.042 177.311 176.117 0.253 0.000 1.019 546 I CA -0.300 61.124 61.300 0.207 0.000 1.302 546 I CB 0.072 38.268 38.000 0.327 0.000 1.401 546 I HN 0.440 nan 8.210 nan 0.000 0.485 547 R N 5.249 125.842 120.500 0.155 0.000 2.867 547 R HA 0.509 4.851 4.340 0.004 0.000 0.268 547 R C -1.136 175.183 176.300 0.032 0.000 1.014 547 R CA -0.699 55.511 56.100 0.183 0.000 0.946 547 R CB 2.080 32.488 30.300 0.179 0.000 1.208 547 R HN 0.558 nan 8.270 nan 0.000 0.477 548 H N 2.258 121.241 119.070 -0.145 0.000 2.457 548 H HA 0.291 4.849 4.556 0.004 0.000 0.335 548 H C -1.720 173.399 175.328 -0.349 0.000 1.115 548 H CA -2.083 53.752 56.048 -0.355 0.000 1.219 548 H CB 2.315 31.806 29.762 -0.451 0.000 1.471 548 H HN 0.362 nan 8.280 nan 0.000 0.491 549 P HA -0.066 nan 4.420 nan 0.000 0.222 549 P C 0.412 177.499 177.300 -0.355 0.000 1.147 549 P CA 1.201 63.770 63.100 -0.885 0.000 0.790 549 P CB 0.787 31.602 31.700 -1.474 0.000 0.780 550 K N -2.046 118.266 120.400 -0.146 0.000 2.424 550 K HA 0.162 4.485 4.320 0.004 0.000 0.198 550 K C 0.160 176.589 176.600 -0.284 0.000 1.190 550 K CA 0.071 56.190 56.287 -0.280 0.000 0.935 550 K CB 0.298 32.516 32.500 -0.470 0.000 1.087 550 K HN -0.011 nan 8.250 nan 0.000 0.524 551 F N 2.567 122.323 119.950 -0.322 0.000 2.368 551 F HA 0.119 4.649 4.527 0.004 0.000 0.362 551 F C 1.194 176.686 175.800 -0.512 0.000 1.137 551 F CA -1.483 56.128 58.000 -0.649 0.000 1.161 551 F CB 0.462 38.640 39.000 -1.371 0.000 1.265 551 F HN 0.027 nan 8.300 nan 0.000 0.530 552 D N 3.661 124.023 120.400 -0.064 0.000 2.350 552 D HA -0.151 4.491 4.640 0.004 0.000 0.216 552 D C 1.548 177.896 176.300 0.081 0.000 0.968 552 D CA 0.796 54.813 54.000 0.028 0.000 0.894 552 D CB 0.188 41.042 40.800 0.090 0.000 0.909 552 D HN 0.737 nan 8.370 nan 0.000 0.520 553 W N -0.680 120.723 121.300 0.171 0.000 3.003 553 W HA 0.016 4.679 4.660 0.004 0.000 0.257 553 W C 1.434 178.019 176.519 0.110 0.000 1.308 553 W CA -0.573 56.829 57.345 0.095 0.000 1.529 553 W CB -1.281 28.187 29.460 0.013 0.000 1.115 553 W HN -0.181 nan 8.180 nan 0.000 0.659 554 F N 4.033 123.790 119.950 -0.322 0.000 2.095 554 F HA -0.253 4.276 4.527 0.004 0.000 0.298 554 F C 2.746 178.590 175.800 0.072 0.000 1.104 554 F CA 3.213 61.113 58.000 -0.166 0.000 1.232 554 F CB -0.344 38.491 39.000 -0.275 0.000 0.987 554 F HN -0.129 nan 8.300 nan 0.000 0.475 555 K N -0.394 120.188 120.400 0.304 0.000 2.218 555 K HA -0.214 4.109 4.320 0.004 0.000 0.205 555 K C 1.277 177.967 176.600 0.150 0.000 1.046 555 K CA 1.991 58.416 56.287 0.230 0.000 0.933 555 K CB -0.723 31.880 32.500 0.171 0.000 0.728 555 K HN 0.246 nan 8.250 nan 0.000 0.454 556 D N 1.098 121.590 120.400 0.153 0.000 2.378 556 D HA -0.040 4.603 4.640 0.004 0.000 0.227 556 D C 1.685 178.032 176.300 0.078 0.000 1.012 556 D CA 0.587 54.659 54.000 0.121 0.000 0.905 556 D CB 0.096 40.984 40.800 0.147 0.000 0.895 556 D HN 0.319 nan 8.370 nan 0.000 0.532 557 L N -0.134 121.108 121.223 0.032 0.000 2.376 557 L HA 0.024 4.367 4.340 0.004 0.000 0.219 557 L C 1.568 178.455 176.870 0.028 0.000 1.133 557 L CA 0.549 55.369 54.840 -0.033 0.000 0.816 557 L CB -0.237 41.682 42.059 -0.234 0.000 0.933 557 L HN 0.095 nan 8.230 nan 0.000 0.449 558 G N 0.609 109.443 108.800 0.056 0.000 2.176 558 G HA2 -0.270 3.692 3.960 0.004 0.000 0.252 558 G HA3 -0.270 3.692 3.960 0.004 0.000 0.252 558 G C 0.117 175.052 174.900 0.059 0.000 1.024 558 G CA -0.081 45.069 45.100 0.084 0.000 0.755 558 G HN 0.233 nan 8.290 nan 0.000 0.507 559 L N -0.465 120.758 121.223 0.000 0.000 2.399 559 L HA 0.772 5.114 4.340 0.004 0.000 0.266 559 L C 0.697 177.460 176.870 -0.178 0.000 1.114 559 L CA -0.340 54.423 54.840 -0.128 0.000 0.804 559 L CB 1.439 43.433 42.059 -0.109 0.000 1.146 559 L HN 0.512 nan 8.230 nan 0.000 0.451 560 K N 0.833 121.000 120.400 -0.388 0.000 2.615 560 K HA 0.480 4.803 4.320 0.004 0.000 0.291 560 K C -2.018 174.651 176.600 0.114 0.000 1.017 560 K CA -1.080 55.123 56.287 -0.140 0.000 0.882 560 K CB 2.076 34.419 32.500 -0.261 0.000 1.522 560 K HN 0.602 nan 8.250 nan 0.000 0.412 561 W N 1.599 122.927 121.300 0.046 0.000 3.025 561 W HA 0.383 5.046 4.660 0.004 0.000 0.343 561 W C -1.313 175.332 176.519 0.210 0.000 1.246 561 W CA -0.874 56.578 57.345 0.178 0.000 1.178 561 W CB 1.709 31.139 29.460 -0.050 0.000 1.463 561 W HN 0.700 nan 8.180 nan 0.000 0.578 562 Y N 0.136 120.405 120.300 -0.051 0.000 2.307 562 Y HA 0.577 5.129 4.550 0.004 0.000 0.324 562 Y C 0.968 177.068 175.900 0.334 0.000 1.238 562 Y CA -0.018 58.091 58.100 0.016 0.000 1.280 562 Y CB 0.431 38.755 38.460 -0.225 0.000 1.248 562 Y HN 0.424 nan 8.280 nan 0.000 0.508 563 G N 1.385 110.409 108.800 0.373 0.000 2.683 563 G HA2 0.014 3.977 3.960 0.004 0.000 0.213 563 G HA3 0.014 3.977 3.960 0.004 0.000 0.213 563 G C -0.318 174.929 174.900 0.578 0.000 1.142 563 G CA 0.002 45.375 45.100 0.454 0.000 0.793 563 G HN 0.528 nan 8.290 nan 0.000 0.534 564 L N 2.601 124.128 121.223 0.506 0.000 2.277 564 L HA 0.476 4.819 4.340 0.004 0.000 0.284 564 L C -2.335 174.718 176.870 0.304 0.000 1.028 564 L CA -2.701 52.346 54.840 0.345 0.000 0.835 564 L CB 1.580 43.764 42.059 0.208 0.000 1.215 564 L HN -0.186 nan 8.230 nan 0.000 0.425 565 P HA 0.303 nan 4.420 nan 0.000 0.291 565 P C -1.248 175.962 177.300 -0.151 0.000 1.340 565 P CA -0.316 62.667 63.100 -0.195 0.000 0.799 565 P CB 1.365 32.513 31.700 -0.920 0.000 0.917 566 A N 4.680 127.412 122.820 -0.146 0.000 2.893 566 A HA 0.345 4.667 4.320 0.004 0.000 0.333 566 A C -0.060 177.271 177.584 -0.422 0.000 1.152 566 A CA -0.654 51.216 52.037 -0.278 0.000 0.782 566 A CB 0.349 19.203 19.000 -0.242 0.000 1.108 566 A HN 0.307 nan 8.150 nan 0.000 0.469 567 V N 2.492 122.020 119.914 -0.643 0.000 2.557 567 V HA 0.080 4.203 4.120 0.004 0.000 0.301 567 V C 1.331 176.964 176.094 -0.768 0.000 1.026 567 V CA 1.629 63.499 62.300 -0.715 0.000 1.137 567 V CB 0.762 32.029 31.823 -0.927 0.000 0.917 567 V HN 1.050 nan 8.190 nan 0.000 0.484 568 S N 1.713 117.169 115.700 -0.407 0.000 2.780 568 S HA 0.084 4.556 4.470 0.004 0.000 0.248 568 S C 0.727 175.252 174.600 -0.124 0.000 1.036 568 S CA -0.046 58.001 58.200 -0.255 0.000 1.061 568 S CB -0.064 63.025 63.200 -0.185 0.000 1.037 568 S HN 0.830 nan 8.310 nan 0.000 0.584 569 N N 1.000 119.625 118.700 -0.124 0.000 2.204 569 N HA 0.326 5.068 4.740 0.004 0.000 0.219 569 N C -0.054 175.466 175.510 0.018 0.000 1.151 569 N CA -0.352 52.662 53.050 -0.060 0.000 0.867 569 N CB -0.197 38.232 38.487 -0.096 0.000 1.043 569 N HN 0.375 nan 8.380 nan 0.000 0.516 570 M N 0.317 119.960 119.600 0.072 0.000 2.494 570 M HA 0.390 4.872 4.480 0.004 0.000 0.300 570 M C -0.541 175.893 176.300 0.224 0.000 1.189 570 M CA -0.941 54.469 55.300 0.182 0.000 0.982 570 M CB 1.956 34.710 32.600 0.258 0.000 1.534 570 M HN 0.030 nan 8.290 nan 0.000 0.488 571 L N 2.083 123.443 121.223 0.228 0.000 2.322 571 L HA 0.532 4.874 4.340 0.004 0.000 0.281 571 L C -1.479 175.531 176.870 0.233 0.000 1.014 571 L CA -0.974 53.988 54.840 0.203 0.000 0.815 571 L CB 1.369 43.492 42.059 0.107 0.000 1.247 571 L HN 0.559 nan 8.230 nan 0.000 0.421 572 L N 5.035 126.399 121.223 0.235 0.000 2.257 572 L HA 0.431 4.773 4.340 0.004 0.000 0.290 572 L C -0.397 176.507 176.870 0.057 0.000 1.044 572 L CA 0.251 55.120 54.840 0.049 0.000 0.810 572 L CB 1.223 43.318 42.059 0.059 0.000 1.193 572 L HN 0.703 nan 8.230 nan 0.000 0.425 573 E N 5.958 126.110 120.200 -0.079 0.000 2.134 573 E HA 0.509 4.861 4.350 0.004 0.000 0.278 573 E C -1.421 175.111 176.600 -0.112 0.000 0.959 573 E CA -0.493 55.874 56.400 -0.055 0.000 0.783 573 E CB 0.934 30.593 29.700 -0.068 0.000 1.095 573 E HN 0.733 nan 8.360 nan 0.000 0.399 574 I N 3.619 124.131 120.570 -0.097 0.000 2.478 574 I HA 0.304 4.476 4.170 0.004 0.000 0.287 574 I C 0.724 176.618 176.117 -0.372 0.000 1.042 574 I CA -0.681 60.436 61.300 -0.304 0.000 1.067 574 I CB 2.041 39.845 38.000 -0.326 0.000 1.233 574 I HN 0.890 nan 8.210 nan 0.000 0.431 575 G N 4.131 112.667 108.800 -0.441 0.000 2.321 575 G HA2 -0.148 3.814 3.960 0.004 0.000 0.287 575 G HA3 -0.148 3.814 3.960 0.004 0.000 0.287 575 G C 1.036 175.993 174.900 0.095 0.000 1.018 575 G CA 0.811 45.866 45.100 -0.076 0.000 0.855 575 G HN 1.572 nan 8.290 nan 0.000 0.507 576 G N -1.904 106.901 108.800 0.008 0.000 2.241 576 G HA2 -0.240 3.722 3.960 0.004 0.000 0.244 576 G HA3 -0.240 3.722 3.960 0.004 0.000 0.244 576 G C 0.559 175.422 174.900 -0.062 0.000 0.998 576 G CA 0.419 45.527 45.100 0.013 0.000 0.621 576 G HN 1.296 nan 8.290 nan 0.000 0.519 577 L N 1.039 122.178 121.223 -0.139 0.000 2.417 577 L HA 0.492 4.834 4.340 0.004 0.000 0.268 577 L C 0.375 177.045 176.870 -0.333 0.000 1.158 577 L CA -0.115 54.533 54.840 -0.321 0.000 0.819 577 L CB 0.761 42.515 42.059 -0.508 0.000 1.112 577 L HN 0.206 nan 8.230 nan 0.000 0.458 578 E N 2.860 122.808 120.200 -0.420 0.000 2.129 578 E HA 0.316 4.669 4.350 0.004 0.000 0.268 578 E C -1.401 174.956 176.600 -0.405 0.000 0.900 578 E CA -0.342 55.887 56.400 -0.285 0.000 0.755 578 E CB 1.277 30.887 29.700 -0.149 0.000 1.117 578 E HN 0.284 nan 8.360 nan 0.000 0.410 579 F N 2.080 122.005 119.950 -0.042 0.000 2.309 579 F HA 0.078 4.607 4.527 0.004 0.000 0.366 579 F C 1.575 177.413 175.800 0.062 0.000 1.104 579 F CA -0.450 57.549 58.000 -0.003 0.000 1.179 579 F CB 0.942 39.926 39.000 -0.028 0.000 1.437 579 F HN 0.414 nan 8.300 nan 0.000 0.528 580 S N 1.221 117.028 115.700 0.178 0.000 2.515 580 S HA 0.189 4.661 4.470 0.004 0.000 0.231 580 S C 0.814 175.541 174.600 0.210 0.000 0.987 580 S CA 0.287 58.584 58.200 0.162 0.000 0.936 580 S CB 0.013 63.279 63.200 0.110 0.000 0.766 580 S HN 0.479 nan 8.310 nan 0.000 0.528 581 A N 0.944 123.943 122.820 0.299 0.000 2.466 581 A HA 0.583 4.906 4.320 0.004 0.000 0.291 581 A C -0.074 177.746 177.584 0.395 0.000 1.234 581 A CA -0.652 51.597 52.037 0.355 0.000 0.752 581 A CB 0.217 19.475 19.000 0.429 0.000 1.153 581 A HN 0.966 nan 8.150 nan 0.000 0.458 582 C N 0.748 120.227 119.300 0.297 0.000 3.327 582 C HA 0.466 4.929 4.460 0.004 0.000 0.192 582 C C -2.616 172.508 174.990 0.225 0.000 1.603 582 C CA -1.968 57.195 59.018 0.243 0.000 1.222 582 C CB -0.361 27.562 27.740 0.306 0.000 1.981 582 C HN 0.570 nan 8.230 nan 0.000 0.563 583 P HA 0.200 nan 4.420 nan 0.000 0.261 583 P C -0.588 176.746 177.300 0.056 0.000 1.173 583 P CA 1.183 64.254 63.100 -0.047 0.000 0.760 583 P CB 0.281 31.938 31.700 -0.071 0.000 0.783 584 F N -0.073 119.818 119.950 -0.099 0.000 2.599 584 F HA 0.764 5.293 4.527 0.004 0.000 0.311 584 F C -0.702 175.017 175.800 -0.135 0.000 1.076 584 F CA -1.229 56.717 58.000 -0.089 0.000 0.937 584 F CB 1.572 40.379 39.000 -0.321 0.000 1.282 584 F HN 0.385 nan 8.300 nan 0.000 0.460 585 S N 0.292 116.089 115.700 0.161 0.000 2.588 585 S HA 0.961 5.434 4.470 0.004 0.000 0.275 585 S C -0.676 173.887 174.600 -0.062 0.000 1.130 585 S CA -0.203 58.020 58.200 0.038 0.000 0.855 585 S CB 1.537 64.831 63.200 0.157 0.000 1.116 585 S HN 1.445 nan 8.310 nan 0.000 0.472 586 G N -0.104 108.617 108.800 -0.132 0.000 3.382 586 G HA2 0.743 4.705 3.960 0.004 0.000 0.183 586 G HA3 0.743 4.705 3.960 0.004 0.000 0.183 586 G C -1.577 173.331 174.900 0.013 0.000 1.246 586 G CA -0.322 44.626 45.100 -0.254 0.000 0.828 586 G HN 1.157 nan 8.290 nan 0.000 0.728 587 W N -1.503 119.808 121.300 0.018 0.000 3.118 587 W HA 0.786 5.448 4.660 0.004 0.000 0.328 587 W C -1.635 174.899 176.519 0.026 0.000 1.239 587 W CA -2.215 55.164 57.345 0.057 0.000 1.176 587 W CB 0.368 29.902 29.460 0.123 0.000 1.433 587 W HN 0.458 nan 8.180 nan 0.000 0.562 588 Y N 2.625 123.124 120.300 0.333 0.000 2.397 588 Y HA 0.288 4.840 4.550 0.004 0.000 0.335 588 Y C 0.911 176.879 175.900 0.114 0.000 1.213 588 Y CA -0.468 57.708 58.100 0.126 0.000 1.391 588 Y CB 1.202 39.644 38.460 -0.031 0.000 1.293 588 Y HN 0.443 nan 8.280 nan 0.000 0.557 589 M N 2.321 122.068 119.600 0.245 0.000 2.238 589 M HA 0.336 4.819 4.480 0.004 0.000 0.350 589 M C 1.102 177.405 176.300 0.005 0.000 1.138 589 M CA -0.062 55.314 55.300 0.126 0.000 1.040 589 M CB 1.267 33.916 32.600 0.081 0.000 1.639 589 M HN 0.881 nan 8.290 nan 0.000 0.451 590 G N 1.618 110.374 108.800 -0.073 0.000 2.547 590 G HA2 -0.319 3.643 3.960 0.004 0.000 0.221 590 G HA3 -0.319 3.643 3.960 0.004 0.000 0.221 590 G C 1.148 175.895 174.900 -0.256 0.000 1.140 590 G CA 1.811 46.781 45.100 -0.216 0.000 0.760 590 G HN 0.885 nan 8.290 nan 0.000 0.583 591 T N -0.936 113.507 114.554 -0.185 0.000 2.929 591 T HA -0.032 4.321 4.350 0.004 0.000 0.271 591 T C 1.915 176.464 174.700 -0.253 0.000 1.085 591 T CA 1.623 63.575 62.100 -0.246 0.000 1.125 591 T CB -0.258 68.428 68.868 -0.302 0.000 0.874 591 T HN 0.542 nan 8.240 nan 0.000 0.494 592 E N 0.885 120.960 120.200 -0.209 0.000 2.077 592 E HA -0.043 4.309 4.350 0.004 0.000 0.193 592 E C 2.070 178.436 176.600 -0.390 0.000 0.989 592 E CA 1.412 57.708 56.400 -0.174 0.000 0.800 592 E CB -0.268 29.477 29.700 0.075 0.000 0.746 592 E HN 0.607 nan 8.360 nan 0.000 0.452 593 I N 0.161 120.325 120.570 -0.676 0.000 2.385 593 I HA -0.043 4.129 4.170 0.004 0.000 0.244 593 I C 2.602 178.149 176.117 -0.950 0.000 1.089 593 I CA 0.855 61.448 61.300 -1.177 0.000 1.410 593 I CB -0.534 36.566 38.000 -1.499 0.000 1.117 593 I HN 0.097 nan 8.210 nan 0.000 0.429 594 G N 0.819 109.276 108.800 -0.571 0.000 2.418 594 G HA2 -0.142 3.820 3.960 0.004 0.000 0.217 594 G HA3 -0.142 3.820 3.960 0.004 0.000 0.217 594 G C 1.628 176.462 174.900 -0.111 0.000 1.158 594 G CA 1.099 46.061 45.100 -0.231 0.000 0.771 594 G HN 0.213 nan 8.290 nan 0.000 0.545 595 V N 0.381 120.188 119.914 -0.179 0.000 2.341 595 V HA 0.042 4.164 4.120 0.004 0.000 0.240 595 V C 2.853 178.883 176.094 -0.106 0.000 1.035 595 V CA 1.170 63.395 62.300 -0.126 0.000 1.033 595 V CB -0.349 31.369 31.823 -0.174 0.000 0.678 595 V HN 0.135 nan 8.190 nan 0.000 0.464 596 R N 0.774 121.179 120.500 -0.158 0.000 2.051 596 R HA -0.041 4.301 4.340 0.004 0.000 0.225 596 R C 1.975 178.231 176.300 -0.073 0.000 1.155 596 R CA 1.553 57.586 56.100 -0.112 0.000 0.945 596 R CB -1.246 28.977 30.300 -0.128 0.000 0.840 596 R HN 0.475 nan 8.270 nan 0.000 0.432 597 D N 0.141 120.419 120.400 -0.203 0.000 2.178 597 D HA -0.153 4.490 4.640 0.004 0.000 0.201 597 D C 1.966 178.303 176.300 0.062 0.000 0.980 597 D CA 1.278 55.177 54.000 -0.169 0.000 0.842 597 D CB -0.210 40.150 40.800 -0.734 0.000 0.948 597 D HN 0.401 nan 8.370 nan 0.000 0.472 598 Y N -0.643 119.582 120.300 -0.124 0.000 2.436 598 Y HA 0.031 4.583 4.550 0.004 0.000 0.288 598 Y C 2.159 178.108 175.900 0.082 0.000 1.112 598 Y CA 0.071 58.176 58.100 0.009 0.000 1.220 598 Y CB 0.464 38.894 38.460 -0.051 0.000 1.073 598 Y HN -0.002 nan 8.280 nan 0.000 0.552 599 C N -0.612 118.800 119.300 0.187 0.000 3.070 599 C HA 0.164 4.626 4.460 0.004 0.000 0.280 599 C C 0.235 175.275 174.990 0.082 0.000 1.264 599 C CA -0.694 58.400 59.018 0.126 0.000 1.690 599 C CB -0.784 27.005 27.740 0.080 0.000 2.049 599 C HN 0.236 nan 8.230 nan 0.000 0.636 600 D N 1.507 121.951 120.400 0.073 0.000 2.472 600 D HA 0.002 4.645 4.640 0.004 0.000 0.237 600 D C 0.846 177.189 176.300 0.072 0.000 1.141 600 D CA 0.556 54.587 54.000 0.051 0.000 0.875 600 D CB 0.360 41.190 40.800 0.050 0.000 1.192 600 D HN 0.376 nan 8.370 nan 0.000 0.450 601 N N -0.127 118.605 118.700 0.052 0.000 2.223 601 N HA -0.112 4.630 4.740 0.004 0.000 0.185 601 N C 0.724 176.266 175.510 0.054 0.000 1.016 601 N CA 0.572 53.656 53.050 0.056 0.000 0.863 601 N CB 0.180 38.693 38.487 0.043 0.000 0.983 601 N HN 0.133 nan 8.380 nan 0.000 0.429 602 S N -0.019 115.712 115.700 0.051 0.000 2.634 602 S HA 0.226 4.699 4.470 0.004 0.000 0.221 602 S C 0.626 175.260 174.600 0.057 0.000 0.952 602 S CA -0.027 58.201 58.200 0.046 0.000 0.930 602 S CB 0.292 63.518 63.200 0.043 0.000 0.780 602 S HN 0.191 nan 8.310 nan 0.000 0.498 603 R N -0.157 120.395 120.500 0.086 0.000 3.066 603 R HA 0.390 4.732 4.340 0.004 0.000 0.143 603 R C 0.700 177.062 176.300 0.103 0.000 1.187 603 R CA -0.588 55.592 56.100 0.133 0.000 0.722 603 R CB -0.960 29.477 30.300 0.229 0.000 1.366 603 R HN 0.154 nan 8.270 nan 0.000 0.421 604 Y N 1.716 122.138 120.300 0.204 0.000 2.421 604 Y HA -0.025 4.528 4.550 0.004 0.000 0.292 604 Y C 0.661 176.638 175.900 0.128 0.000 1.136 604 Y CA 1.240 59.456 58.100 0.193 0.000 1.255 604 Y CB -0.318 38.326 38.460 0.308 0.000 0.991 604 Y HN 0.552 nan 8.280 nan 0.000 0.552 605 N N 0.980 119.823 118.700 0.237 0.000 2.669 605 N HA -0.223 4.520 4.740 0.004 0.000 0.266 605 N C 0.476 176.076 175.510 0.149 0.000 1.024 605 N CA 0.340 53.484 53.050 0.157 0.000 0.766 605 N CB -0.947 37.602 38.487 0.102 0.000 0.898 605 N HN 0.631 nan 8.380 nan 0.000 0.548 606 I N -2.257 118.409 120.570 0.160 0.000 3.883 606 I HA 0.078 4.250 4.170 0.004 0.000 0.326 606 I C 1.711 177.901 176.117 0.122 0.000 1.283 606 I CA -0.425 60.942 61.300 0.112 0.000 1.161 606 I CB -0.016 38.013 38.000 0.048 0.000 1.012 606 I HN 0.238 nan 8.210 nan 0.000 0.421 607 L N 1.285 122.601 121.223 0.154 0.000 2.013 607 L HA -0.220 4.122 4.340 0.004 0.000 0.212 607 L C 2.683 179.722 176.870 0.281 0.000 1.073 607 L CA 1.949 56.909 54.840 0.200 0.000 0.753 607 L CB -0.481 41.675 42.059 0.161 0.000 0.890 607 L HN 0.395 nan 8.230 nan 0.000 0.432 608 E N -0.396 119.959 120.200 0.258 0.000 2.023 608 E HA -0.308 4.044 4.350 0.004 0.000 0.196 608 E C 2.058 178.690 176.600 0.053 0.000 1.003 608 E CA 1.611 58.123 56.400 0.187 0.000 0.809 608 E CB -0.108 29.653 29.700 0.102 0.000 0.755 608 E HN 0.452 nan 8.360 nan 0.000 0.449 609 E N 0.496 120.712 120.200 0.026 0.000 2.070 609 E HA -0.209 4.143 4.350 0.004 0.000 0.197 609 E C 2.152 178.714 176.600 -0.064 0.000 1.004 609 E CA 1.457 57.831 56.400 -0.043 0.000 0.805 609 E CB 0.104 29.782 29.700 -0.036 0.000 0.744 609 E HN 0.037 nan 8.360 nan 0.000 0.451 610 V N 1.143 121.073 119.914 0.027 0.000 2.343 610 V HA -0.287 3.835 4.120 0.004 0.000 0.247 610 V C 2.457 178.597 176.094 0.076 0.000 1.051 610 V CA 1.818 64.179 62.300 0.101 0.000 1.036 610 V CB -0.847 31.110 31.823 0.223 0.000 0.654 610 V HN 0.467 nan 8.190 nan 0.000 0.451 611 A N -0.167 122.726 122.820 0.121 0.000 1.908 611 A HA -0.260 4.062 4.320 0.004 0.000 0.218 611 A C 2.285 179.813 177.584 -0.093 0.000 1.181 611 A CA 2.108 54.216 52.037 0.119 0.000 0.627 611 A CB -0.426 18.742 19.000 0.280 0.000 0.818 611 A HN 0.574 nan 8.150 nan 0.000 0.445 612 K N -0.255 120.041 120.400 -0.174 0.000 1.985 612 K HA -0.131 4.191 4.320 0.004 0.000 0.210 612 K C 1.938 178.326 176.600 -0.354 0.000 1.047 612 K CA 1.412 57.548 56.287 -0.252 0.000 0.932 612 K CB -0.221 32.139 32.500 -0.233 0.000 0.716 612 K HN 0.202 nan 8.250 nan 0.000 0.439 613 K N 0.638 120.725 120.400 -0.521 0.000 2.218 613 K HA -0.132 4.190 4.320 0.004 0.000 0.205 613 K C 1.828 177.881 176.600 -0.911 0.000 1.046 613 K CA 1.438 57.135 56.287 -0.984 0.000 0.933 613 K CB -0.190 31.230 32.500 -1.801 0.000 0.728 613 K HN 0.318 nan 8.250 nan 0.000 0.454 614 M N 0.266 119.574 119.600 -0.487 0.000 2.561 614 M HA -0.020 4.462 4.480 0.004 0.000 0.238 614 M C -0.446 175.744 176.300 -0.183 0.000 1.131 614 M CA -0.030 55.113 55.300 -0.262 0.000 1.046 614 M CB -0.155 32.409 32.600 -0.059 0.000 1.532 614 M HN -0.009 nan 8.290 nan 0.000 0.497 615 D N 2.182 122.450 120.400 -0.219 0.000 3.003 615 D HA -0.168 4.474 4.640 0.004 0.000 0.223 615 D C -1.217 175.025 176.300 -0.096 0.000 1.204 615 D CA 0.570 54.472 54.000 -0.163 0.000 0.828 615 D CB -0.553 40.159 40.800 -0.147 0.000 0.918 615 D HN 0.290 nan 8.370 nan 0.000 0.401 616 L N 0.988 122.159 121.223 -0.088 0.000 2.334 616 L HA 0.411 4.753 4.340 0.004 0.000 0.270 616 L C 0.708 177.522 176.870 -0.093 0.000 1.018 616 L CA -1.144 53.684 54.840 -0.020 0.000 0.811 616 L CB 1.225 43.343 42.059 0.097 0.000 1.271 616 L HN 0.079 nan 8.230 nan 0.000 0.443 617 D N 2.190 122.567 120.400 -0.037 0.000 2.348 617 D HA 0.109 4.751 4.640 0.004 0.000 0.259 617 D C 0.371 176.552 176.300 -0.199 0.000 1.296 617 D CA 0.312 54.262 54.000 -0.083 0.000 0.931 617 D CB 0.805 41.602 40.800 -0.006 0.000 1.067 617 D HN 0.366 nan 8.370 nan 0.000 0.503 618 M N 2.805 122.133 119.600 -0.453 0.000 2.431 618 M HA 0.154 4.637 4.480 0.004 0.000 0.237 618 M C 1.694 177.726 176.300 -0.446 0.000 1.130 618 M CA -0.137 54.585 55.300 -0.963 0.000 1.002 618 M CB 0.489 32.350 32.600 -1.231 0.000 1.524 618 M HN 0.195 nan 8.290 nan 0.000 0.482 619 R N 1.843 122.225 120.500 -0.196 0.000 2.090 619 R HA -0.026 4.316 4.340 0.004 0.000 0.228 619 R C 0.378 176.690 176.300 0.021 0.000 1.110 619 R CA 0.947 57.000 56.100 -0.077 0.000 0.973 619 R CB -0.018 30.251 30.300 -0.053 0.000 0.869 619 R HN 0.335 nan 8.270 nan 0.000 0.440 620 K N -0.096 120.355 120.400 0.085 0.000 2.443 620 K HA 0.244 4.566 4.320 0.004 0.000 0.252 620 K C 0.366 177.125 176.600 0.265 0.000 0.933 620 K CA -0.398 55.975 56.287 0.144 0.000 0.792 620 K CB 2.007 34.561 32.500 0.090 0.000 1.185 620 K HN -0.144 nan 8.250 nan 0.000 0.425 621 T N -1.122 113.581 114.554 0.250 0.000 2.778 621 T HA -0.256 4.096 4.350 0.004 0.000 0.269 621 T C 1.843 176.605 174.700 0.103 0.000 1.050 621 T CA 1.860 64.073 62.100 0.188 0.000 1.137 621 T CB -0.645 68.266 68.868 0.071 0.000 0.860 621 T HN 0.688 nan 8.240 nan 0.000 0.468 622 S N 2.146 117.903 115.700 0.094 0.000 2.528 622 S HA -0.107 4.366 4.470 0.004 0.000 0.244 622 S C 2.078 176.727 174.600 0.082 0.000 0.982 622 S CA 0.943 59.182 58.200 0.064 0.000 0.953 622 S CB -0.977 62.255 63.200 0.053 0.000 0.754 622 S HN 0.822 nan 8.310 nan 0.000 0.529 623 S N 1.641 117.427 115.700 0.144 0.000 2.496 623 S HA 0.216 4.688 4.470 0.004 0.000 0.224 623 S C 1.002 175.684 174.600 0.137 0.000 0.996 623 S CA 0.309 58.605 58.200 0.159 0.000 0.927 623 S CB -0.918 62.422 63.200 0.234 0.000 0.774 623 S HN 0.641 nan 8.310 nan 0.000 0.524 624 L N 0.798 122.064 121.223 0.072 0.000 3.865 624 L HA -0.162 4.181 4.340 0.004 0.000 0.408 624 L C 1.552 178.416 176.870 -0.011 0.000 1.209 624 L CA 0.707 55.526 54.840 -0.035 0.000 0.940 624 L CB -2.516 39.541 42.059 -0.003 0.000 1.971 624 L HN 0.750 nan 8.230 nan 0.000 0.899 625 W N -0.043 121.274 121.300 0.028 0.000 2.402 625 W HA -0.114 4.549 4.660 0.004 0.000 0.286 625 W C 1.714 178.258 176.519 0.041 0.000 1.221 625 W CA 1.177 58.541 57.345 0.032 0.000 1.257 625 W CB -0.656 28.814 29.460 0.018 0.000 1.120 625 W HN 0.261 nan 8.180 nan 0.000 0.551 626 K N 1.110 120.963 120.400 -0.912 0.000 2.026 626 K HA -0.166 4.156 4.320 0.004 0.000 0.208 626 K C 1.543 177.979 176.600 -0.273 0.000 1.048 626 K CA 2.404 58.202 56.287 -0.816 0.000 0.929 626 K CB -0.337 31.558 32.500 -1.009 0.000 0.713 626 K HN 0.034 nan 8.250 nan 0.000 0.439 627 D N 0.641 120.912 120.400 -0.214 0.000 2.097 627 D HA -0.156 4.486 4.640 0.004 0.000 0.195 627 D C 2.020 178.324 176.300 0.007 0.000 0.989 627 D CA 1.120 55.069 54.000 -0.085 0.000 0.827 627 D CB -0.058 40.700 40.800 -0.070 0.000 0.966 627 D HN 0.204 nan 8.370 nan 0.000 0.456 628 Q N 0.237 120.068 119.800 0.053 0.000 2.061 628 Q HA -0.135 4.207 4.340 0.004 0.000 0.204 628 Q C 2.344 178.446 176.000 0.171 0.000 0.984 628 Q CA 1.431 57.308 55.803 0.123 0.000 0.846 628 Q CB -0.243 28.589 28.738 0.157 0.000 0.902 628 Q HN 0.312 nan 8.270 nan 0.000 0.421 629 A N 0.905 123.841 122.820 0.192 0.000 1.908 629 A HA -0.196 4.127 4.320 0.004 0.000 0.218 629 A C 2.068 179.781 177.584 0.214 0.000 1.181 629 A CA 1.278 53.463 52.037 0.246 0.000 0.627 629 A CB -0.688 18.476 19.000 0.274 0.000 0.818 629 A HN 0.357 nan 8.150 nan 0.000 0.445 630 L N -0.026 121.271 121.223 0.123 0.000 2.012 630 L HA -0.141 4.202 4.340 0.004 0.000 0.210 630 L C 2.394 179.322 176.870 0.096 0.000 1.073 630 L CA 2.024 56.917 54.840 0.088 0.000 0.748 630 L CB -0.509 41.556 42.059 0.009 0.000 0.891 630 L HN 0.162 nan 8.230 nan 0.000 0.431 631 V N -0.182 119.791 119.914 0.098 0.000 2.295 631 V HA -0.251 3.871 4.120 0.004 0.000 0.246 631 V C 2.665 178.835 176.094 0.128 0.000 1.049 631 V CA 1.866 64.225 62.300 0.098 0.000 1.024 631 V CB -0.735 31.149 31.823 0.101 0.000 0.648 631 V HN 0.467 nan 8.190 nan 0.000 0.447 632 E N -0.024 120.305 120.200 0.216 0.000 2.077 632 E HA -0.170 4.183 4.350 0.004 0.000 0.193 632 E C 2.146 178.881 176.600 0.225 0.000 0.989 632 E CA 1.353 57.941 56.400 0.314 0.000 0.800 632 E CB -0.362 29.653 29.700 0.525 0.000 0.746 632 E HN 0.584 nan 8.360 nan 0.000 0.452 633 I N 1.601 122.332 120.570 0.268 0.000 2.226 633 I HA -0.266 3.907 4.170 0.004 0.000 0.245 633 I C 2.066 178.224 176.117 0.069 0.000 1.100 633 I CA 0.915 62.369 61.300 0.256 0.000 1.374 633 I CB -0.292 37.918 38.000 0.350 0.000 1.057 633 I HN 0.078 nan 8.210 nan 0.000 0.413 634 N N 0.751 119.477 118.700 0.042 0.000 2.331 634 N HA -0.056 4.686 4.740 0.004 0.000 0.180 634 N C 1.964 177.435 175.510 -0.065 0.000 1.019 634 N CA 1.145 54.180 53.050 -0.025 0.000 0.881 634 N CB 0.073 38.549 38.487 -0.019 0.000 0.972 634 N HN 0.371 nan 8.380 nan 0.000 0.435 635 I N 1.271 121.787 120.570 -0.090 0.000 2.252 635 I HA -0.209 3.964 4.170 0.004 0.000 0.245 635 I C 2.420 178.371 176.117 -0.277 0.000 1.102 635 I CA 0.656 61.844 61.300 -0.186 0.000 1.385 635 I CB -0.183 37.653 38.000 -0.273 0.000 1.064 635 I HN 0.044 nan 8.210 nan 0.000 0.414 636 A N 0.303 122.898 122.820 -0.375 0.000 1.902 636 A HA -0.152 4.171 4.320 0.004 0.000 0.217 636 A C 2.424 179.911 177.584 -0.161 0.000 1.181 636 A CA 1.683 53.453 52.037 -0.446 0.000 0.623 636 A CB -0.927 17.487 19.000 -0.978 0.000 0.818 636 A HN 0.228 nan 8.150 nan 0.000 0.443 637 V N 0.065 119.914 119.914 -0.109 0.000 2.295 637 V HA -0.258 3.864 4.120 0.004 0.000 0.246 637 V C 2.598 178.653 176.094 -0.066 0.000 1.049 637 V CA 2.018 64.279 62.300 -0.065 0.000 1.024 637 V CB -0.762 30.941 31.823 -0.200 0.000 0.648 637 V HN 0.567 nan 8.190 nan 0.000 0.447 638 L N -1.294 119.876 121.223 -0.088 0.000 1.994 638 L HA -0.225 4.117 4.340 0.004 0.000 0.208 638 L C 2.523 179.423 176.870 0.050 0.000 1.071 638 L CA 2.216 57.030 54.840 -0.043 0.000 0.745 638 L CB -0.799 41.240 42.059 -0.033 0.000 0.892 638 L HN 0.416 nan 8.230 nan 0.000 0.431 639 Y N 0.713 120.954 120.300 -0.098 0.000 2.165 639 Y HA -0.306 4.246 4.550 0.004 0.000 0.286 639 Y C 2.747 178.629 175.900 -0.029 0.000 1.155 639 Y CA 1.783 59.825 58.100 -0.097 0.000 1.164 639 Y CB -0.363 37.976 38.460 -0.202 0.000 0.978 639 Y HN 0.093 nan 8.280 nan 0.000 0.513 640 S N 0.059 115.704 115.700 -0.091 0.000 2.356 640 S HA -0.158 4.315 4.470 0.004 0.000 0.223 640 S C 1.779 176.355 174.600 -0.040 0.000 1.032 640 S CA 1.432 59.556 58.200 -0.127 0.000 1.005 640 S CB -0.746 62.490 63.200 0.060 0.000 0.867 640 S HN 0.426 nan 8.310 nan 0.000 0.449 641 F N 2.025 121.899 119.950 -0.128 0.000 2.134 641 F HA -0.085 4.445 4.527 0.004 0.000 0.299 641 F C 2.660 178.395 175.800 -0.109 0.000 1.097 641 F CA 1.018 58.968 58.000 -0.083 0.000 1.264 641 F CB -0.774 38.202 39.000 -0.040 0.000 1.001 641 F HN 0.214 nan 8.300 nan 0.000 0.479 642 Q N -0.668 119.166 119.800 0.058 0.000 2.084 642 Q HA -0.159 4.183 4.340 0.004 0.000 0.202 642 Q C 2.374 178.304 176.000 -0.116 0.000 0.978 642 Q CA 1.830 57.617 55.803 -0.027 0.000 0.844 642 Q CB -0.363 28.362 28.738 -0.021 0.000 0.898 642 Q HN 0.267 nan 8.270 nan 0.000 0.426 643 S N 1.083 116.637 115.700 -0.244 0.000 2.368 643 S HA -0.125 4.348 4.470 0.004 0.000 0.225 643 S C 1.034 175.525 174.600 -0.182 0.000 1.030 643 S CA 1.283 59.314 58.200 -0.282 0.000 0.999 643 S CB -0.132 62.766 63.200 -0.503 0.000 0.844 643 S HN 0.327 nan 8.310 nan 0.000 0.459 644 D N 0.756 121.051 120.400 -0.174 0.000 2.349 644 D HA 0.124 4.766 4.640 0.004 0.000 0.224 644 D C -0.028 176.202 176.300 -0.117 0.000 1.029 644 D CA 0.177 54.089 54.000 -0.147 0.000 0.879 644 D CB -0.153 40.535 40.800 -0.186 0.000 0.906 644 D HN 0.315 nan 8.370 nan 0.000 0.528 645 K N -0.518 119.824 120.400 -0.097 0.000 3.244 645 K HA -0.139 4.183 4.320 0.004 0.000 0.270 645 K C -0.964 175.597 176.600 -0.066 0.000 1.016 645 K CA 0.073 56.317 56.287 -0.071 0.000 0.754 645 K CB -1.557 30.903 32.500 -0.067 0.000 1.326 645 K HN 0.006 nan 8.250 nan 0.000 0.465 646 V N 1.113 120.996 119.914 -0.051 0.000 2.448 646 V HA 0.164 4.287 4.120 0.004 0.000 0.295 646 V C 0.748 176.901 176.094 0.099 0.000 1.025 646 V CA -0.787 61.501 62.300 -0.019 0.000 0.859 646 V CB 1.985 33.710 31.823 -0.162 0.000 0.988 646 V HN 0.310 nan 8.190 nan 0.000 0.431 647 T N 6.233 120.815 114.554 0.047 0.000 2.933 647 T HA 0.370 4.722 4.350 0.004 0.000 0.306 647 T C -0.232 174.552 174.700 0.140 0.000 1.045 647 T CA 0.970 63.044 62.100 -0.044 0.000 1.143 647 T CB 0.060 68.774 68.868 -0.257 0.000 1.003 647 T HN 0.590 nan 8.240 nan 0.000 0.540 648 I N 2.036 122.626 120.570 0.034 0.000 2.842 648 I HA 0.542 4.715 4.170 0.004 0.000 0.296 648 I C -1.681 174.480 176.117 0.074 0.000 1.538 648 I CA -0.873 60.504 61.300 0.128 0.000 0.994 648 I CB 1.773 39.807 38.000 0.056 0.000 1.372 648 I HN 0.468 nan 8.210 nan 0.000 0.478 649 V N 5.140 125.148 119.914 0.157 0.000 2.709 649 V HA 0.506 4.628 4.120 0.004 0.000 0.308 649 V C -1.160 174.988 176.094 0.091 0.000 1.062 649 V CA -0.261 62.121 62.300 0.136 0.000 0.901 649 V CB 2.243 34.220 31.823 0.256 0.000 1.003 649 V HN 0.869 nan 8.190 nan 0.000 0.425 650 D N 3.926 124.356 120.400 0.050 0.000 2.358 650 D HA 0.185 4.828 4.640 0.004 0.000 0.244 650 D C 1.251 177.552 176.300 0.002 0.000 1.163 650 D CA 0.176 54.188 54.000 0.020 0.000 0.945 650 D CB 0.462 41.242 40.800 -0.033 0.000 1.152 650 D HN 0.734 nan 8.370 nan 0.000 0.451 651 H N -0.176 118.824 119.070 -0.117 0.000 2.457 651 H HA -0.124 4.434 4.556 0.004 0.000 0.294 651 H C 1.030 176.268 175.328 -0.150 0.000 1.064 651 H CA 1.219 57.169 56.048 -0.163 0.000 1.330 651 H CB -0.569 29.039 29.762 -0.257 0.000 1.395 651 H HN 0.512 nan 8.280 nan 0.000 0.541 652 H N 0.873 119.743 119.070 -0.333 0.000 2.299 652 H HA -0.082 4.476 4.556 0.004 0.000 0.302 652 H C 2.498 177.803 175.328 -0.039 0.000 1.078 652 H CA 1.495 57.440 56.048 -0.172 0.000 1.323 652 H CB -0.263 29.362 29.762 -0.229 0.000 1.381 652 H HN 0.387 nan 8.280 nan 0.000 0.498 653 S N 0.451 116.204 115.700 0.090 0.000 2.356 653 S HA -0.142 4.330 4.470 0.004 0.000 0.223 653 S C 2.423 177.092 174.600 0.115 0.000 1.032 653 S CA 1.276 59.530 58.200 0.090 0.000 1.005 653 S CB -0.326 62.917 63.200 0.073 0.000 0.867 653 S HN 0.480 nan 8.310 nan 0.000 0.449 654 A N 0.760 123.650 122.820 0.117 0.000 1.902 654 A HA -0.084 4.238 4.320 0.004 0.000 0.217 654 A C 2.475 180.160 177.584 0.168 0.000 1.181 654 A CA 2.411 54.537 52.037 0.149 0.000 0.623 654 A CB -1.584 17.496 19.000 0.133 0.000 0.818 654 A HN 0.793 nan 8.150 nan 0.000 0.443 655 T N -2.378 112.261 114.554 0.141 0.000 2.904 655 T HA -0.095 4.257 4.350 0.004 0.000 0.267 655 T C 1.732 176.563 174.700 0.219 0.000 1.059 655 T CA 1.371 63.577 62.100 0.177 0.000 1.137 655 T CB -0.264 68.675 68.868 0.119 0.000 0.879 655 T HN 0.611 nan 8.240 nan 0.000 0.467 656 E N 1.091 121.393 120.200 0.169 0.000 2.077 656 E HA -0.120 4.232 4.350 0.004 0.000 0.193 656 E C 2.312 179.002 176.600 0.149 0.000 0.989 656 E CA 1.195 57.682 56.400 0.146 0.000 0.800 656 E CB -0.207 29.560 29.700 0.111 0.000 0.746 656 E HN 0.517 nan 8.360 nan 0.000 0.452 657 S N 0.118 115.915 115.700 0.162 0.000 2.382 657 S HA -0.139 4.334 4.470 0.004 0.000 0.228 657 S C 1.465 176.183 174.600 0.197 0.000 1.027 657 S CA 0.983 59.279 58.200 0.160 0.000 0.991 657 S CB -0.382 62.916 63.200 0.163 0.000 0.823 657 S HN 0.382 nan 8.310 nan 0.000 0.469 658 F N 2.240 122.258 119.950 0.113 0.000 2.186 658 F HA -0.065 4.465 4.527 0.004 0.000 0.299 658 F C 1.806 177.706 175.800 0.168 0.000 1.090 658 F CA 0.922 59.007 58.000 0.141 0.000 1.307 658 F CB -0.220 38.843 39.000 0.104 0.000 1.019 658 F HN 0.092 nan 8.300 nan 0.000 0.489 659 I N 0.688 121.325 120.570 0.113 0.000 2.179 659 I HA -0.285 3.888 4.170 0.004 0.000 0.242 659 I C 2.240 178.329 176.117 -0.046 0.000 1.088 659 I CA 1.505 62.819 61.300 0.023 0.000 1.357 659 I CB -1.245 36.824 38.000 0.115 0.000 1.051 659 I HN 0.197 nan 8.210 nan 0.000 0.409 660 K N -0.426 119.982 120.400 0.012 0.000 2.057 660 K HA -0.250 4.072 4.320 0.004 0.000 0.207 660 K C 2.179 178.769 176.600 -0.017 0.000 1.049 660 K CA 1.630 57.923 56.287 0.010 0.000 0.931 660 K CB -0.413 32.115 32.500 0.046 0.000 0.714 660 K HN 0.344 nan 8.250 nan 0.000 0.440 661 H N 0.874 119.871 119.070 -0.122 0.000 2.353 661 H HA -0.064 4.494 4.556 0.004 0.000 0.300 661 H C 2.053 177.251 175.328 -0.216 0.000 1.090 661 H CA 2.001 57.960 56.048 -0.149 0.000 1.327 661 H CB -0.018 29.646 29.762 -0.165 0.000 1.383 661 H HN 0.084 nan 8.280 nan 0.000 0.508 662 M N 0.050 119.372 119.600 -0.462 0.000 2.117 662 M HA -0.158 4.324 4.480 0.004 0.000 0.262 662 M C 1.894 178.138 176.300 -0.094 0.000 1.065 662 M CA 2.030 57.093 55.300 -0.394 0.000 1.114 662 M CB 0.008 32.355 32.600 -0.422 0.000 1.361 662 M HN 0.435 nan 8.290 nan 0.000 0.408 663 E N 0.051 120.195 120.200 -0.095 0.000 2.077 663 E HA -0.230 4.122 4.350 0.004 0.000 0.193 663 E C 1.709 178.305 176.600 -0.007 0.000 0.989 663 E CA 1.470 57.853 56.400 -0.030 0.000 0.800 663 E CB -0.279 29.393 29.700 -0.047 0.000 0.746 663 E HN 0.552 nan 8.360 nan 0.000 0.452 664 N N 0.974 119.632 118.700 -0.070 0.000 2.069 664 N HA -0.205 4.537 4.740 0.004 0.000 0.191 664 N C 1.669 177.127 175.510 -0.087 0.000 1.031 664 N CA 1.315 54.326 53.050 -0.064 0.000 0.852 664 N CB 0.044 38.490 38.487 -0.068 0.000 1.018 664 N HN 0.070 nan 8.380 nan 0.000 0.423 665 E N -0.610 119.466 120.200 -0.207 0.000 2.085 665 E HA -0.192 4.161 4.350 0.004 0.000 0.194 665 E C 1.862 178.375 176.600 -0.146 0.000 0.994 665 E CA 0.941 57.197 56.400 -0.240 0.000 0.801 665 E CB -0.459 28.985 29.700 -0.427 0.000 0.743 665 E HN 0.570 nan 8.360 nan 0.000 0.453 666 Y N 0.958 121.184 120.300 -0.123 0.000 2.181 666 Y HA -0.177 4.376 4.550 0.004 0.000 0.288 666 Y C 2.668 178.545 175.900 -0.038 0.000 1.146 666 Y CA 1.599 59.665 58.100 -0.056 0.000 1.164 666 Y CB -0.088 38.350 38.460 -0.036 0.000 0.982 666 Y HN -0.037 nan 8.280 nan 0.000 0.515 667 R N -0.868 119.695 120.500 0.105 0.000 2.062 667 R HA -0.150 4.193 4.340 0.004 0.000 0.231 667 R C 2.473 178.783 176.300 0.017 0.000 1.136 667 R CA 1.767 57.900 56.100 0.055 0.000 0.948 667 R CB -0.906 29.416 30.300 0.036 0.000 0.845 667 R HN 0.559 nan 8.270 nan 0.000 0.430 668 C N -1.183 118.114 119.300 -0.005 0.000 2.533 668 C HA 0.274 4.736 4.460 0.004 0.000 0.272 668 C C 2.166 177.138 174.990 -0.030 0.000 1.371 668 C CA -0.041 58.971 59.018 -0.010 0.000 1.758 668 C CB -0.269 27.473 27.740 0.003 0.000 1.972 668 C HN 0.342 nan 8.230 nan 0.000 0.522 669 R N 0.062 120.522 120.500 -0.067 0.000 2.394 669 R HA 0.319 4.662 4.340 0.004 0.000 0.220 669 R C 1.597 177.823 176.300 -0.123 0.000 0.887 669 R CA 0.892 56.934 56.100 -0.096 0.000 1.034 669 R CB 0.354 30.570 30.300 -0.139 0.000 1.179 669 R HN 0.650 nan 8.270 nan 0.000 0.561 670 G N -0.208 108.517 108.800 -0.125 0.000 2.157 670 G HA2 -0.156 3.806 3.960 0.004 0.000 0.248 670 G HA3 -0.156 3.806 3.960 0.004 0.000 0.248 670 G C 0.130 174.848 174.900 -0.302 0.000 0.979 670 G CA 0.005 45.026 45.100 -0.132 0.000 0.650 670 G HN 0.797 nan 8.290 nan 0.000 0.529 671 G N -2.385 106.081 108.800 -0.556 0.000 2.336 671 G HA2 0.533 4.495 3.960 0.004 0.000 0.300 671 G HA3 0.533 4.495 3.960 0.004 0.000 0.300 671 G C -0.910 173.587 174.900 -0.671 0.000 1.375 671 G CA 0.376 44.869 45.100 -1.011 0.000 0.885 671 G HN 1.818 nan 8.290 nan 0.000 0.599 672 C N 2.399 121.377 119.300 -0.536 0.000 3.102 672 C HA 0.618 5.080 4.460 0.004 0.000 0.363 672 C C -2.480 172.407 174.990 -0.171 0.000 1.048 672 C CA -1.135 57.739 59.018 -0.239 0.000 1.330 672 C CB 0.632 28.282 27.740 -0.149 0.000 1.771 672 C HN 0.698 nan 8.230 nan 0.000 0.526 673 P HA 0.370 nan 4.420 nan 0.000 0.264 673 P C -0.577 176.613 177.300 -0.184 0.000 1.193 673 P CA 0.688 63.379 63.100 -0.681 0.000 0.763 673 P CB 1.037 32.131 31.700 -1.010 0.000 0.810 674 A N 2.401 125.185 122.820 -0.061 0.000 2.488 674 A HA 0.402 4.724 4.320 0.004 0.000 0.298 674 A C -1.105 176.538 177.584 0.099 0.000 1.044 674 A CA -0.563 51.540 52.037 0.109 0.000 0.693 674 A CB 1.301 20.499 19.000 0.330 0.000 1.272 674 A HN 0.457 nan 8.150 nan 0.000 0.402 675 D N 1.967 122.418 120.400 0.084 0.000 2.443 675 D HA 0.151 4.793 4.640 0.004 0.000 0.221 675 D C 0.767 177.204 176.300 0.229 0.000 1.097 675 D CA -0.480 53.603 54.000 0.139 0.000 0.865 675 D CB 0.395 41.237 40.800 0.069 0.000 1.034 675 D HN 0.595 nan 8.370 nan 0.000 0.511 676 W N 3.925 125.267 121.300 0.069 0.000 2.321 676 W HA -0.254 4.408 4.660 0.004 0.000 0.306 676 W C 1.723 178.280 176.519 0.063 0.000 1.217 676 W CA 1.136 58.510 57.345 0.050 0.000 1.257 676 W CB 0.039 29.508 29.460 0.014 0.000 1.145 676 W HN 0.311 nan 8.180 nan 0.000 0.509 677 V N -0.426 119.799 119.914 0.518 0.000 2.453 677 V HA -0.323 3.800 4.120 0.004 0.000 0.252 677 V C 1.566 177.787 176.094 0.212 0.000 1.068 677 V CA 2.109 64.653 62.300 0.408 0.000 1.070 677 V CB -0.906 31.153 31.823 0.392 0.000 0.664 677 V HN 0.319 nan 8.190 nan 0.000 0.461 678 W N -1.411 119.893 121.300 0.006 0.000 2.630 678 W HA 0.210 4.872 4.660 0.004 0.000 0.271 678 W C 2.200 178.629 176.519 -0.149 0.000 1.244 678 W CA 0.007 57.321 57.345 -0.051 0.000 1.353 678 W CB -0.120 29.327 29.460 -0.022 0.000 1.080 678 W HN 0.074 nan 8.180 nan 0.000 0.594 679 I N 0.005 120.557 120.570 -0.029 0.000 2.252 679 I HA -0.110 4.062 4.170 0.004 0.000 0.245 679 I C 0.711 176.636 176.117 -0.319 0.000 1.102 679 I CA 0.852 62.003 61.300 -0.248 0.000 1.385 679 I CB -1.619 36.161 38.000 -0.367 0.000 1.064 679 I HN -0.424 nan 8.210 nan 0.000 0.414 680 V N 3.791 123.427 119.914 -0.463 0.000 2.540 680 V HA 0.028 4.151 4.120 0.004 0.000 0.297 680 V C -1.911 174.007 176.094 -0.294 0.000 1.024 680 V CA -0.905 61.106 62.300 -0.482 0.000 1.105 680 V CB -0.181 31.126 31.823 -0.860 0.000 0.938 680 V HN 0.137 nan 8.190 nan 0.000 0.482 681 P HA 0.101 nan 4.420 nan 0.000 0.267 681 P C -1.764 175.404 177.300 -0.221 0.000 1.200 681 P CA -0.998 61.973 63.100 -0.215 0.000 0.772 681 P CB 0.103 31.682 31.700 -0.203 0.000 0.855 682 P HA -0.028 nan 4.420 nan 0.000 0.239 682 P C -0.046 177.142 177.300 -0.187 0.000 1.184 682 P CA 1.181 64.161 63.100 -0.199 0.000 0.760 682 P CB -0.021 31.555 31.700 -0.205 0.000 0.884 683 M N -4.792 114.663 119.600 -0.241 0.000 2.520 683 M HA 0.493 4.975 4.480 0.004 0.000 0.283 683 M C -0.446 175.739 176.300 -0.192 0.000 1.237 683 M CA -0.628 54.545 55.300 -0.211 0.000 0.885 683 M CB 1.971 34.423 32.600 -0.246 0.000 1.727 683 M HN -0.356 nan 8.290 nan 0.000 0.468 684 S N 0.695 116.336 115.700 -0.099 0.000 3.581 684 S HA -0.180 4.292 4.470 0.004 0.000 0.354 684 S C 1.097 175.665 174.600 -0.054 0.000 1.059 684 S CA 0.866 59.045 58.200 -0.034 0.000 1.060 684 S CB -1.961 61.290 63.200 0.085 0.000 0.908 684 S HN 1.210 nan 8.310 nan 0.000 0.475 685 G N 2.436 111.176 108.800 -0.100 0.000 2.631 685 G HA2 -0.339 3.624 3.960 0.004 0.000 0.219 685 G HA3 -0.339 3.624 3.960 0.004 0.000 0.219 685 G C 1.484 176.250 174.900 -0.222 0.000 1.214 685 G CA 1.591 46.637 45.100 -0.091 0.000 0.785 685 G HN 1.302 nan 8.290 nan 0.000 0.596 686 S N 0.818 116.107 115.700 -0.686 0.000 2.547 686 S HA -0.003 4.469 4.470 0.004 0.000 0.235 686 S C 2.055 176.634 174.600 -0.034 0.000 0.980 686 S CA 1.080 58.774 58.200 -0.843 0.000 0.941 686 S CB -0.474 62.036 63.200 -1.151 0.000 0.763 686 S HN 0.759 nan 8.310 nan 0.000 0.532 687 I N 0.681 121.263 120.570 0.021 0.000 3.810 687 I HA 0.266 4.438 4.170 0.004 0.000 0.322 687 I C 0.255 176.506 176.117 0.222 0.000 1.288 687 I CA -0.354 61.031 61.300 0.142 0.000 1.143 687 I CB -0.599 37.477 38.000 0.128 0.000 1.012 687 I HN 0.204 nan 8.210 nan 0.000 0.423 688 T N -1.807 112.875 114.554 0.214 0.000 2.823 688 T HA 0.450 4.803 4.350 0.004 0.000 0.279 688 T C -1.565 173.312 174.700 0.295 0.000 0.998 688 T CA -1.960 60.276 62.100 0.227 0.000 0.994 688 T CB 1.985 70.937 68.868 0.140 0.000 0.960 688 T HN -0.107 nan 8.240 nan 0.000 0.448 689 P HA -0.148 nan 4.420 nan 0.000 0.218 689 P C 1.809 179.314 177.300 0.341 0.000 1.148 689 P CA 1.269 64.563 63.100 0.324 0.000 0.822 689 P CB -0.323 31.507 31.700 0.217 0.000 0.784 690 V N -3.595 116.461 119.914 0.236 0.000 2.594 690 V HA -0.215 3.908 4.120 0.004 0.000 0.253 690 V C 2.407 178.560 176.094 0.098 0.000 1.069 690 V CA 1.383 63.779 62.300 0.160 0.000 1.082 690 V CB -2.292 29.548 31.823 0.029 0.000 0.680 690 V HN -0.099 nan 8.190 nan 0.000 0.469 691 F N 1.749 121.661 119.950 -0.063 0.000 2.161 691 F HA -0.171 4.358 4.527 0.003 0.000 0.300 691 F C 2.484 178.398 175.800 0.191 0.000 1.089 691 F CA 2.269 60.235 58.000 -0.057 0.000 1.282 691 F CB -0.279 38.589 39.000 -0.221 0.000 1.010 691 F HN 0.270 nan 8.300 nan 0.000 0.485 692 H N -1.047 118.350 119.070 0.545 0.000 2.539 692 H HA 0.082 4.640 4.556 0.003 0.000 0.267 692 H C 0.341 175.917 175.328 0.414 0.000 0.982 692 H CA 0.242 56.569 56.048 0.466 0.000 1.146 692 H CB -0.158 29.852 29.762 0.413 0.000 1.382 692 H HN 0.256 nan 8.280 nan 0.000 0.577 693 Q N 1.992 122.071 119.800 0.465 0.000 2.303 693 Q HA 0.144 4.486 4.340 0.004 0.000 0.257 693 Q C -0.567 175.675 176.000 0.403 0.000 0.941 693 Q CA -0.372 55.656 55.803 0.375 0.000 0.931 693 Q CB 0.821 29.743 28.738 0.307 0.000 1.215 693 Q HN 0.239 nan 8.270 nan 0.000 0.437 694 E N 3.673 124.053 120.200 0.300 0.000 2.354 694 E HA 0.319 4.671 4.350 0.004 0.000 0.269 694 E C -0.478 176.263 176.600 0.235 0.000 1.036 694 E CA 0.128 56.670 56.400 0.236 0.000 0.876 694 E CB 0.924 30.744 29.700 0.200 0.000 1.009 694 E HN 0.601 nan 8.360 nan 0.000 0.416 695 M N 2.213 121.959 119.600 0.243 0.000 2.593 695 M HA 0.438 4.921 4.480 0.004 0.000 0.290 695 M C -1.052 175.371 176.300 0.205 0.000 1.244 695 M CA -0.748 54.711 55.300 0.265 0.000 0.857 695 M CB 1.803 34.609 32.600 0.344 0.000 1.738 695 M HN 0.231 nan 8.290 nan 0.000 0.461 696 L N 1.481 122.834 121.223 0.217 0.000 2.341 696 L HA 0.520 4.863 4.340 0.004 0.000 0.278 696 L C -0.670 176.260 176.870 0.100 0.000 1.005 696 L CA -0.441 54.522 54.840 0.204 0.000 0.818 696 L CB 1.815 44.069 42.059 0.324 0.000 1.259 696 L HN 0.724 nan 8.230 nan 0.000 0.418 697 N N 2.898 121.659 118.700 0.101 0.000 2.417 697 N HA 0.548 5.291 4.740 0.004 0.000 0.274 697 N C -1.733 173.829 175.510 0.088 0.000 0.987 697 N CA -0.412 52.632 53.050 -0.009 0.000 0.912 697 N CB 1.246 39.754 38.487 0.036 0.000 1.177 697 N HN 0.483 nan 8.380 nan 0.000 0.490 698 Y N 0.174 120.491 120.300 0.028 0.000 2.638 698 Y HA 0.489 5.041 4.550 0.004 0.000 0.335 698 Y C -1.350 174.549 175.900 -0.002 0.000 1.155 698 Y CA -1.345 56.766 58.100 0.018 0.000 1.046 698 Y CB 0.829 39.313 38.460 0.040 0.000 1.303 698 Y HN 0.189 nan 8.280 nan 0.000 0.460 699 R N 2.459 123.078 120.500 0.199 0.000 2.265 699 R HA 0.652 4.994 4.340 0.004 0.000 0.328 699 R C -1.335 175.033 176.300 0.114 0.000 0.969 699 R CA -0.655 55.497 56.100 0.088 0.000 0.832 699 R CB 1.413 31.731 30.300 0.030 0.000 1.139 699 R HN 0.677 nan 8.270 nan 0.000 0.457 700 L N 1.687 122.956 121.223 0.077 0.000 2.322 700 L HA 0.556 4.898 4.340 0.004 0.000 0.269 700 L C 0.541 177.419 176.870 0.013 0.000 1.012 700 L CA -0.882 53.998 54.840 0.065 0.000 0.815 700 L CB 2.160 44.263 42.059 0.073 0.000 1.295 700 L HN 0.641 nan 8.230 nan 0.000 0.438 701 T N -1.338 113.231 114.554 0.025 0.000 2.912 701 T HA 0.599 4.951 4.350 0.004 0.000 0.288 701 T C -2.658 172.074 174.700 0.053 0.000 1.030 701 T CA -2.222 59.883 62.100 0.008 0.000 1.020 701 T CB 1.650 70.531 68.868 0.023 0.000 1.056 701 T HN 0.198 nan 8.240 nan 0.000 0.480 702 P HA 0.324 nan 4.420 nan 0.000 0.269 702 P C -0.548 176.649 177.300 -0.172 0.000 1.217 702 P CA -0.166 62.881 63.100 -0.089 0.000 0.783 702 P CB 0.449 32.079 31.700 -0.116 0.000 0.898 703 S N -0.092 115.452 115.700 -0.260 0.000 2.596 703 S HA 0.636 5.108 4.470 0.004 0.000 0.270 703 S C -1.380 172.969 174.600 -0.418 0.000 1.155 703 S CA -0.853 57.169 58.200 -0.296 0.000 0.827 703 S CB 0.722 63.834 63.200 -0.146 0.000 1.130 703 S HN 0.143 nan 8.310 nan 0.000 0.467 704 F N 1.283 121.160 119.950 -0.122 0.000 2.420 704 F HA 0.626 5.155 4.527 0.004 0.000 0.342 704 F C 0.779 176.480 175.800 -0.165 0.000 1.113 704 F CA -0.275 57.653 58.000 -0.121 0.000 1.059 704 F CB 1.414 40.315 39.000 -0.165 0.000 1.128 704 F HN 0.502 nan 8.300 nan 0.000 0.475 705 E N 2.226 122.463 120.200 0.063 0.000 2.359 705 E HA 0.291 4.643 4.350 0.004 0.000 0.266 705 E C -1.221 175.370 176.600 -0.014 0.000 0.920 705 E CA -0.877 55.479 56.400 -0.074 0.000 0.788 705 E CB 2.040 31.722 29.700 -0.030 0.000 1.279 705 E HN 0.518 nan 8.360 nan 0.000 0.438 706 Y N 0.796 121.103 120.300 0.011 0.000 2.300 706 Y HA 0.160 4.712 4.550 0.004 0.000 0.328 706 Y C 1.035 176.919 175.900 -0.025 0.000 1.270 706 Y CA -0.295 57.798 58.100 -0.011 0.000 1.352 706 Y CB 1.082 39.523 38.460 -0.031 0.000 1.286 706 Y HN 0.305 nan 8.280 nan 0.000 0.536 707 Q N 0.918 120.797 119.800 0.132 0.000 2.418 707 Q HA 0.542 4.884 4.340 0.004 0.000 0.282 707 Q C -3.116 172.831 176.000 -0.089 0.000 1.044 707 Q CA -2.449 53.360 55.803 0.011 0.000 0.813 707 Q CB 1.669 30.403 28.738 -0.006 0.000 1.428 707 Q HN 0.302 nan 8.270 nan 0.000 0.402 708 P HA 0.060 nan 4.420 nan 0.000 0.267 708 P C -0.914 176.145 177.300 -0.403 0.000 1.200 708 P CA -0.003 62.956 63.100 -0.234 0.000 0.772 708 P CB 0.383 31.965 31.700 -0.196 0.000 0.855 709 D N 3.485 123.521 120.400 -0.606 0.000 2.458 709 D HA -0.025 4.617 4.640 0.004 0.000 0.243 709 D C -1.042 174.590 176.300 -1.113 0.000 1.146 709 D CA -0.863 52.476 54.000 -1.102 0.000 0.877 709 D CB 0.554 40.250 40.800 -1.840 0.000 1.176 709 D HN 0.274 nan 8.370 nan 0.000 0.461 710 P HA -0.167 nan 4.420 nan 0.000 0.217 710 P C 1.429 178.191 177.300 -0.896 0.000 1.148 710 P CA 1.317 63.802 63.100 -1.025 0.000 0.828 710 P CB -0.160 30.633 31.700 -1.513 0.000 0.783 711 W N 0.552 121.385 121.300 -0.779 0.000 2.421 711 W HA 0.028 4.690 4.660 0.004 0.000 0.270 711 W C 1.417 177.945 176.519 0.014 0.000 1.233 711 W CA 0.486 57.694 57.345 -0.228 0.000 1.226 711 W CB -2.101 27.401 29.460 0.069 0.000 1.121 711 W HN -0.148 nan 8.180 nan 0.000 0.579 712 N N 0.355 118.915 118.700 -0.233 0.000 2.416 712 N HA -0.061 4.682 4.740 0.004 0.000 0.177 712 N C 1.596 177.085 175.510 -0.033 0.000 1.036 712 N CA 2.126 55.132 53.050 -0.074 0.000 0.901 712 N CB -0.331 38.036 38.487 -0.199 0.000 0.976 712 N HN 0.503 nan 8.380 nan 0.000 0.444 713 T N -3.767 110.735 114.554 -0.086 0.000 2.959 713 T HA 0.056 4.409 4.350 0.004 0.000 0.254 713 T C 0.588 175.298 174.700 0.016 0.000 1.003 713 T CA -0.237 61.838 62.100 -0.041 0.000 0.950 713 T CB -0.214 68.599 68.868 -0.092 0.000 1.090 713 T HN 0.057 nan 8.240 nan 0.000 0.503 714 H N 1.851 120.875 119.070 -0.076 0.000 2.964 714 H HA 0.391 4.950 4.556 0.004 0.000 0.328 714 H C -0.487 174.816 175.328 -0.042 0.000 1.030 714 H CA -0.185 55.808 56.048 -0.092 0.000 1.445 714 H CB 0.411 30.096 29.762 -0.130 0.000 1.449 714 H HN 0.051 nan 8.280 nan 0.000 0.581 715 V N 7.506 127.048 119.914 -0.621 0.000 2.356 715 V HA -0.002 4.120 4.120 0.004 0.000 0.258 715 V C -0.222 175.450 176.094 -0.704 0.000 1.065 715 V CA -0.465 61.588 62.300 -0.410 0.000 0.935 715 V CB -0.700 30.981 31.823 -0.238 0.000 1.061 715 V HN 0.733 nan 8.190 nan 0.000 0.484 716 W N 5.495 126.586 121.300 -0.348 0.000 2.251 716 W HA 0.261 4.923 4.660 0.004 0.000 0.327 716 W C 1.402 177.867 176.519 -0.089 0.000 1.361 716 W CA -0.415 56.843 57.345 -0.144 0.000 1.234 716 W CB 0.663 30.154 29.460 0.051 0.000 1.212 716 W HN 0.416 nan 8.180 nan 0.000 0.557 717 K N 2.617 123.114 120.400 0.163 0.000 2.242 717 K HA 0.253 4.576 4.320 0.004 0.000 0.200 717 K C 1.102 177.784 176.600 0.138 0.000 1.050 717 K CA 0.894 57.239 56.287 0.096 0.000 0.981 717 K CB -0.307 32.223 32.500 0.049 0.000 0.795 717 K HN 0.769 nan 8.250 nan 0.000 0.477 718 G N 0.000 108.936 108.800 0.227 0.000 5.446 718 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 718 G CA 0.000 45.197 45.100 0.162 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925