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 3nlm_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 0.000 176.582 176.300 0.469 0.000 0.893 299 R CA 0.000 56.289 56.100 0.315 0.000 0.921 299 R CB 0.000 30.470 30.300 0.284 0.000 0.687 300 F N 4.929 124.950 119.950 0.118 0.000 2.499 300 F HA 0.494 5.023 4.527 0.004 0.000 0.333 300 F C -0.528 175.324 175.800 0.086 0.000 1.138 300 F CA -0.632 57.443 58.000 0.125 0.000 0.945 300 F CB 1.836 40.874 39.000 0.063 0.000 1.181 300 F HN 0.227 nan 8.300 nan 0.000 0.435 301 L N 4.443 125.767 121.223 0.169 0.000 2.317 301 L HA 0.530 4.873 4.340 0.004 0.000 0.281 301 L C -0.222 176.704 176.870 0.094 0.000 1.024 301 L CA -0.777 54.086 54.840 0.039 0.000 0.810 301 L CB 1.641 43.588 42.059 -0.188 0.000 1.240 301 L HN 0.456 nan 8.230 nan 0.000 0.427 302 K N 2.688 123.132 120.400 0.073 0.000 2.164 302 K HA 0.651 4.973 4.320 0.004 0.000 0.258 302 K C -0.932 175.691 176.600 0.039 0.000 0.951 302 K CA -0.716 55.607 56.287 0.060 0.000 0.844 302 K CB 2.621 35.144 32.500 0.038 0.000 1.099 302 K HN 0.416 nan 8.250 nan 0.000 0.435 303 V N -0.802 119.112 119.914 -0.000 0.000 2.680 303 V HA 0.569 4.692 4.120 0.004 0.000 0.309 303 V C -0.768 175.274 176.094 -0.086 0.000 1.052 303 V CA -0.937 61.357 62.300 -0.011 0.000 0.908 303 V CB 1.708 33.544 31.823 0.022 0.000 1.001 303 V HN 0.759 nan 8.190 nan 0.000 0.431 304 K N 3.292 123.648 120.400 -0.073 0.000 2.259 304 K HA 0.444 4.767 4.320 0.004 0.000 0.252 304 K C -0.859 175.644 176.600 -0.161 0.000 0.936 304 K CA -0.716 55.435 56.287 -0.226 0.000 0.810 304 K CB 1.700 33.919 32.500 -0.469 0.000 1.143 304 K HN 0.926 nan 8.250 nan 0.000 0.427 305 N N 3.714 122.310 118.700 -0.173 0.000 2.422 305 N HA 0.092 4.834 4.740 0.004 0.000 0.266 305 N C -0.266 175.191 175.510 -0.090 0.000 1.007 305 N CA -0.277 52.765 53.050 -0.014 0.000 0.941 305 N CB 0.524 39.028 38.487 0.029 0.000 1.115 305 N HN 0.665 nan 8.380 nan 0.000 0.492 306 W N 2.045 123.429 121.300 0.139 0.000 3.047 306 W HA 0.132 4.794 4.660 0.003 0.000 0.250 306 W C 2.029 178.612 176.519 0.107 0.000 1.314 306 W CA -0.151 57.272 57.345 0.131 0.000 1.540 306 W CB 0.404 29.966 29.460 0.171 0.000 1.127 306 W HN 0.677 nan 8.180 nan 0.000 0.679 307 E N -0.162 120.170 120.200 0.220 0.000 2.099 307 E HA -0.121 4.231 4.350 0.004 0.000 0.191 307 E C 2.037 178.649 176.600 0.020 0.000 0.962 307 E CA 1.725 58.156 56.400 0.051 0.000 0.826 307 E CB -0.040 29.601 29.700 -0.098 0.000 0.788 307 E HN 0.170 nan 8.360 nan 0.000 0.461 308 T N -2.231 112.330 114.554 0.011 0.000 3.037 308 T HA 0.063 4.415 4.350 0.004 0.000 0.251 308 T C 0.328 174.995 174.700 -0.056 0.000 1.079 308 T CA 0.570 62.658 62.100 -0.019 0.000 1.067 308 T CB 0.095 68.954 68.868 -0.014 0.000 0.948 308 T HN 0.083 nan 8.240 nan 0.000 0.496 309 D N 0.150 120.489 120.400 -0.102 0.000 3.077 309 D HA -0.124 4.519 4.640 0.004 0.000 0.217 309 D C -0.182 176.026 176.300 -0.154 0.000 1.162 309 D CA 0.511 54.407 54.000 -0.173 0.000 0.943 309 D CB -2.169 38.551 40.800 -0.134 0.000 1.122 309 D HN 0.454 nan 8.370 nan 0.000 0.413 310 V N 0.940 120.783 119.914 -0.120 0.000 2.485 310 V HA 0.118 4.241 4.120 0.004 0.000 0.287 310 V C 0.892 176.896 176.094 -0.149 0.000 1.022 310 V CA -0.006 62.227 62.300 -0.111 0.000 1.067 310 V CB 1.407 33.179 31.823 -0.086 0.000 0.967 310 V HN -0.025 nan 8.190 nan 0.000 0.479 311 V N 7.320 127.150 119.914 -0.139 0.000 2.417 311 V HA 0.504 4.627 4.120 0.004 0.000 0.291 311 V C -0.072 175.938 176.094 -0.140 0.000 1.024 311 V CA -0.539 61.674 62.300 -0.146 0.000 0.861 311 V CB 1.590 33.340 31.823 -0.122 0.000 0.985 311 V HN 0.616 nan 8.190 nan 0.000 0.436 312 L N 3.439 124.539 121.223 -0.204 0.000 2.330 312 L HA 0.691 5.033 4.340 0.004 0.000 0.271 312 L C 0.046 176.870 176.870 -0.077 0.000 1.013 312 L CA -0.376 54.305 54.840 -0.266 0.000 0.816 312 L CB 2.338 43.913 42.059 -0.806 0.000 1.287 312 L HN 0.554 nan 8.230 nan 0.000 0.435 313 T N 0.222 114.837 114.554 0.102 0.000 2.786 313 T HA 0.205 4.558 4.350 0.004 0.000 0.283 313 T C -0.822 174.041 174.700 0.271 0.000 0.992 313 T CA -0.480 61.733 62.100 0.189 0.000 0.954 313 T CB 1.290 70.280 68.868 0.205 0.000 0.934 313 T HN 0.438 nan 8.240 nan 0.000 0.440 314 D N 2.324 122.875 120.400 0.252 0.000 2.274 314 D HA 0.230 4.872 4.640 0.004 0.000 0.239 314 D C 0.812 177.115 176.300 0.005 0.000 1.104 314 D CA -0.307 53.793 54.000 0.167 0.000 0.840 314 D CB 1.597 42.558 40.800 0.268 0.000 1.100 314 D HN 0.633 nan 8.370 nan 0.000 0.477 315 T N 0.950 115.359 114.554 -0.242 0.000 2.975 315 T HA -0.023 4.329 4.350 0.004 0.000 0.257 315 T C 1.778 176.163 174.700 -0.525 0.000 1.003 315 T CA -0.254 61.547 62.100 -0.497 0.000 0.932 315 T CB 0.114 68.599 68.868 -0.638 0.000 1.087 315 T HN 0.253 nan 8.240 nan 0.000 0.512 316 L N 2.998 124.017 121.223 -0.341 0.000 2.201 316 L HA -0.016 4.326 4.340 0.004 0.000 0.212 316 L C 2.556 179.157 176.870 -0.449 0.000 1.105 316 L CA 1.722 56.387 54.840 -0.293 0.000 0.775 316 L CB -0.868 41.109 42.059 -0.137 0.000 0.913 316 L HN 0.565 nan 8.230 nan 0.000 0.440 317 H N -0.981 117.695 119.070 -0.657 0.000 2.489 317 H HA -0.167 4.391 4.556 0.004 0.000 0.295 317 H C 1.862 176.872 175.328 -0.529 0.000 1.082 317 H CA 1.556 56.940 56.048 -1.107 0.000 1.295 317 H CB -0.752 28.420 29.762 -0.982 0.000 1.380 317 H HN 0.447 nan 8.280 nan 0.000 0.548 318 L N 0.451 121.127 121.223 -0.911 0.000 2.265 318 L HA -0.097 4.245 4.340 0.004 0.000 0.215 318 L C 1.946 178.650 176.870 -0.275 0.000 1.117 318 L CA 0.881 55.418 54.840 -0.506 0.000 0.782 318 L CB -0.225 41.552 42.059 -0.470 0.000 0.914 318 L HN 0.084 nan 8.230 nan 0.000 0.441 319 K N -0.276 119.969 120.400 -0.258 0.000 2.444 319 K HA 0.115 4.437 4.320 0.004 0.000 0.193 319 K C 0.789 177.344 176.600 -0.074 0.000 1.024 319 K CA 0.111 56.318 56.287 -0.134 0.000 1.077 319 K CB 0.130 32.568 32.500 -0.104 0.000 0.833 319 K HN 0.063 nan 8.250 nan 0.000 0.517 320 S N 0.904 116.545 115.700 -0.098 0.000 2.537 320 S HA 0.170 4.642 4.470 0.004 0.000 0.275 320 S C 1.120 175.723 174.600 0.004 0.000 1.272 320 S CA -0.202 57.995 58.200 -0.006 0.000 1.050 320 S CB 0.819 64.022 63.200 0.005 0.000 0.961 320 S HN 0.425 nan 8.310 nan 0.000 0.496 321 T N 3.505 118.077 114.554 0.030 0.000 3.114 321 T HA 0.332 4.684 4.350 0.004 0.000 0.240 321 T C 0.804 175.523 174.700 0.030 0.000 0.983 321 T CA -0.199 61.915 62.100 0.023 0.000 1.151 321 T CB -0.503 68.379 68.868 0.024 0.000 0.974 321 T HN 0.480 nan 8.240 nan 0.000 0.442 322 L N 1.660 122.906 121.223 0.039 0.000 2.466 322 L HA 0.430 4.772 4.340 0.004 0.000 0.257 322 L C 0.415 177.310 176.870 0.041 0.000 1.189 322 L CA -0.713 54.148 54.840 0.035 0.000 0.813 322 L CB 0.319 42.397 42.059 0.032 0.000 1.118 322 L HN 0.256 nan 8.230 nan 0.000 0.471 323 E N -0.588 119.633 120.200 0.034 0.000 2.319 323 E HA 0.108 4.460 4.350 0.004 0.000 0.268 323 E C 0.401 177.022 176.600 0.034 0.000 1.050 323 E CA 0.048 56.468 56.400 0.033 0.000 0.878 323 E CB 1.266 30.982 29.700 0.027 0.000 1.066 323 E HN 0.711 nan 8.360 nan 0.000 0.406 324 T N -1.208 113.368 114.554 0.036 0.000 3.051 324 T HA 0.225 4.578 4.350 0.004 0.000 0.255 324 T C 1.380 176.094 174.700 0.022 0.000 1.085 324 T CA 0.376 62.495 62.100 0.031 0.000 1.109 324 T CB 0.275 69.168 68.868 0.041 0.000 0.921 324 T HN 0.753 nan 8.240 nan 0.000 0.488 325 G N 0.462 109.276 108.800 0.024 0.000 2.279 325 G HA2 -0.233 3.729 3.960 0.004 0.000 0.223 325 G HA3 -0.233 3.729 3.960 0.004 0.000 0.223 325 G C 0.303 175.218 174.900 0.024 0.000 1.015 325 G CA -0.236 44.878 45.100 0.023 0.000 0.621 325 G HN 0.740 nan 8.290 nan 0.000 0.506 326 C N 2.048 121.362 119.300 0.023 0.000 2.459 326 C HA 0.835 5.297 4.460 0.004 0.000 0.374 326 C C 1.086 176.085 174.990 0.016 0.000 1.241 326 C CA 0.586 59.616 59.018 0.020 0.000 2.352 326 C CB 0.783 28.533 27.740 0.015 0.000 2.490 326 C HN 0.988 nan 8.230 nan 0.000 0.583 327 T N -1.255 113.307 114.554 0.012 0.000 2.831 327 T HA 0.387 4.739 4.350 0.004 0.000 0.287 327 T C 0.437 175.102 174.700 -0.057 0.000 1.070 327 T CA -0.449 61.648 62.100 -0.006 0.000 1.010 327 T CB 0.975 69.863 68.868 0.033 0.000 1.264 327 T HN 0.501 nan 8.240 nan 0.000 0.532 328 E N -0.446 119.663 120.200 -0.151 0.000 2.267 328 E HA -0.044 4.308 4.350 0.004 0.000 0.197 328 E C 1.304 177.714 176.600 -0.317 0.000 0.998 328 E CA 1.450 57.685 56.400 -0.274 0.000 0.830 328 E CB -0.293 29.162 29.700 -0.409 0.000 0.751 328 E HN 0.772 nan 8.360 nan 0.000 0.491 329 H N -1.836 117.235 119.070 0.003 0.000 2.729 329 H HA 0.397 4.955 4.556 0.004 0.000 0.263 329 H C -0.048 175.280 175.328 -0.000 0.000 0.961 329 H CA -0.068 55.981 56.048 0.001 0.000 1.217 329 H CB 1.280 31.044 29.762 0.002 0.000 1.447 329 H HN -0.010 nan 8.280 nan 0.000 0.496 330 I N 0.468 121.093 120.570 0.091 0.000 2.644 330 I HA 0.243 4.416 4.170 0.004 0.000 0.291 330 I C -1.414 174.719 176.117 0.028 0.000 1.180 330 I CA -0.985 60.348 61.300 0.056 0.000 1.040 330 I CB 1.603 39.638 38.000 0.059 0.000 1.255 330 I HN 0.127 nan 8.210 nan 0.000 0.422 331 C N 7.905 127.215 119.300 0.016 0.000 2.295 331 C HA 0.554 5.016 4.460 0.004 0.000 0.331 331 C C 0.675 175.674 174.990 0.015 0.000 1.280 331 C CA -0.559 58.465 59.018 0.009 0.000 1.746 331 C CB 0.488 28.224 27.740 -0.005 0.000 2.328 331 C HN 0.824 nan 8.230 nan 0.000 0.521 332 M N 5.138 124.750 119.600 0.021 0.000 2.756 332 M HA 0.206 4.689 4.480 0.004 0.000 0.320 332 M C 1.656 177.977 176.300 0.035 0.000 1.245 332 M CA 0.022 55.338 55.300 0.027 0.000 0.972 332 M CB -0.023 32.593 32.600 0.027 0.000 1.327 332 M HN 0.994 nan 8.290 nan 0.000 0.505 333 G N 1.171 109.992 108.800 0.034 0.000 2.498 333 G HA2 -0.169 3.793 3.960 0.004 0.000 0.219 333 G HA3 -0.169 3.793 3.960 0.004 0.000 0.219 333 G C 1.399 176.355 174.900 0.094 0.000 1.119 333 G CA 1.242 46.374 45.100 0.054 0.000 0.766 333 G HN 0.587 nan 8.290 nan 0.000 0.552 334 S N -0.294 115.455 115.700 0.081 0.000 2.540 334 S HA 0.353 4.825 4.470 0.004 0.000 0.218 334 S C 0.581 175.240 174.600 0.099 0.000 0.977 334 S CA -0.607 57.656 58.200 0.106 0.000 0.918 334 S CB 0.154 63.399 63.200 0.076 0.000 0.806 334 S HN -0.005 nan 8.310 nan 0.000 0.496 335 I N 2.696 123.313 120.570 0.079 0.000 2.416 335 I HA 0.235 4.408 4.170 0.004 0.000 0.288 335 I C 1.578 177.746 176.117 0.085 0.000 1.051 335 I CA -0.164 61.175 61.300 0.064 0.000 1.375 335 I CB 0.144 38.167 38.000 0.039 0.000 1.407 335 I HN 0.276 nan 8.210 nan 0.000 0.516 336 M N 5.471 125.123 119.600 0.086 0.000 2.132 336 M HA -0.034 4.448 4.480 0.004 0.000 0.263 336 M C 0.482 176.788 176.300 0.010 0.000 1.065 336 M CA 1.693 57.061 55.300 0.113 0.000 1.122 336 M CB -0.015 32.635 32.600 0.083 0.000 1.365 336 M HN 0.383 nan 8.290 nan 0.000 0.411 337 L N 1.294 122.506 121.223 -0.018 0.000 2.435 337 L HA 0.334 4.676 4.340 0.004 0.000 0.253 337 L C -2.130 174.741 176.870 0.001 0.000 1.087 337 L CA -1.668 53.153 54.840 -0.033 0.000 0.950 337 L CB 0.100 42.130 42.059 -0.047 0.000 1.304 337 L HN 0.022 nan 8.230 nan 0.000 0.453 349 R N 2.831 123.331 120.500 0.001 0.000 2.615 349 R HA 0.597 4.940 4.340 0.004 0.000 0.270 349 R C 0.489 176.803 176.300 0.023 0.000 1.081 349 R CA 0.328 56.435 56.100 0.012 0.000 1.154 349 R CB 1.372 31.681 30.300 0.015 0.000 1.063 349 R HN 0.900 nan 8.270 nan 0.000 0.519 350 T N -1.515 113.056 114.554 0.029 0.000 2.849 350 T HA 0.108 4.461 4.350 0.004 0.000 0.284 350 T C 1.207 175.937 174.700 0.050 0.000 1.004 350 T CA -0.763 61.358 62.100 0.034 0.000 1.021 350 T CB 1.022 69.908 68.868 0.030 0.000 1.013 350 T HN 0.616 nan 8.240 nan 0.000 0.527 351 K N 0.662 121.093 120.400 0.052 0.000 2.211 351 K HA -0.151 4.172 4.320 0.004 0.000 0.203 351 K C 1.519 178.168 176.600 0.082 0.000 1.050 351 K CA 1.673 58.002 56.287 0.071 0.000 0.945 351 K CB -0.517 32.016 32.500 0.054 0.000 0.732 351 K HN 0.745 nan 8.250 nan 0.000 0.451 352 D N 2.549 122.986 120.400 0.061 0.000 2.092 352 D HA -0.218 4.424 4.640 0.004 0.000 0.193 352 D C 2.171 178.519 176.300 0.079 0.000 0.994 352 D CA 1.859 55.895 54.000 0.062 0.000 0.828 352 D CB 0.031 40.856 40.800 0.042 0.000 0.963 352 D HN 0.427 nan 8.370 nan 0.000 0.450 353 Q N -0.449 119.391 119.800 0.067 0.000 2.432 353 Q HA -0.033 4.309 4.340 0.004 0.000 0.205 353 Q C 2.037 178.083 176.000 0.077 0.000 0.945 353 Q CA 0.284 56.125 55.803 0.064 0.000 0.924 353 Q CB -0.093 28.672 28.738 0.045 0.000 1.016 353 Q HN 0.375 nan 8.270 nan 0.000 0.503 354 L N 0.159 121.443 121.223 0.101 0.000 2.095 354 L HA 0.072 4.415 4.340 0.004 0.000 0.204 354 L C 2.083 179.026 176.870 0.120 0.000 1.080 354 L CA 1.295 56.207 54.840 0.119 0.000 0.759 354 L CB -0.700 41.446 42.059 0.146 0.000 0.914 354 L HN 0.147 nan 8.230 nan 0.000 0.439 355 F N 1.686 121.650 119.950 0.023 0.000 2.134 355 F HA -0.060 4.470 4.527 0.004 0.000 0.299 355 F C -0.568 175.236 175.800 0.007 0.000 1.097 355 F CA 1.385 59.378 58.000 -0.011 0.000 1.264 355 F CB -1.486 37.495 39.000 -0.030 0.000 1.001 355 F HN 0.155 nan 8.300 nan 0.000 0.479 356 P HA -0.214 nan 4.420 nan 0.000 0.216 356 P C 2.088 179.328 177.300 -0.100 0.000 1.153 356 P CA 1.826 64.894 63.100 -0.054 0.000 0.858 356 P CB -0.256 31.470 31.700 0.042 0.000 0.789 357 L N -0.820 120.378 121.223 -0.042 0.000 2.056 357 L HA -0.135 4.207 4.340 0.004 0.000 0.207 357 L C 2.762 179.638 176.870 0.010 0.000 1.078 357 L CA 1.588 56.432 54.840 0.006 0.000 0.749 357 L CB -1.311 40.771 42.059 0.038 0.000 0.901 357 L HN -0.063 nan 8.230 nan 0.000 0.433 358 A N 0.438 123.207 122.820 -0.085 0.000 1.858 358 A HA -0.279 4.043 4.320 0.004 0.000 0.216 358 A C 2.395 179.857 177.584 -0.203 0.000 1.190 358 A CA 2.168 54.128 52.037 -0.129 0.000 0.617 358 A CB -0.530 18.188 19.000 -0.470 0.000 0.827 358 A HN 0.339 nan 8.150 nan 0.000 0.443 359 K N -0.238 119.845 120.400 -0.528 0.000 2.032 359 K HA -0.239 4.084 4.320 0.004 0.000 0.209 359 K C 2.140 178.689 176.600 -0.085 0.000 1.048 359 K CA 1.839 57.882 56.287 -0.407 0.000 0.927 359 K CB -0.228 31.930 32.500 -0.571 0.000 0.712 359 K HN 0.616 nan 8.250 nan 0.000 0.441 360 E N -0.255 119.927 120.200 -0.031 0.000 2.058 360 E HA -0.238 4.115 4.350 0.004 0.000 0.194 360 E C 1.937 178.612 176.600 0.124 0.000 0.997 360 E CA 1.472 57.907 56.400 0.059 0.000 0.801 360 E CB -0.252 29.484 29.700 0.060 0.000 0.746 360 E HN 0.390 nan 8.360 nan 0.000 0.450 361 F N 1.453 121.420 119.950 0.029 0.000 2.075 361 F HA -0.175 4.355 4.527 0.004 0.000 0.297 361 F C 2.083 177.949 175.800 0.110 0.000 1.113 361 F CA 1.471 59.520 58.000 0.081 0.000 1.218 361 F CB -0.412 38.645 39.000 0.096 0.000 0.984 361 F HN -0.004 nan 8.300 nan 0.000 0.472 362 L N -0.090 121.094 121.223 -0.065 0.000 2.083 362 L HA -0.217 4.125 4.340 0.004 0.000 0.209 362 L C 2.196 179.087 176.870 0.035 0.000 1.083 362 L CA 1.414 56.233 54.840 -0.035 0.000 0.752 362 L CB -0.904 41.241 42.059 0.143 0.000 0.899 362 L HN 0.078 nan 8.230 nan 0.000 0.433 363 D N -0.139 120.323 120.400 0.104 0.000 2.104 363 D HA -0.213 4.430 4.640 0.004 0.000 0.194 363 D C 2.320 178.655 176.300 0.059 0.000 0.994 363 D CA 1.217 55.339 54.000 0.203 0.000 0.830 363 D CB -0.123 40.865 40.800 0.315 0.000 0.959 363 D HN 0.364 nan 8.370 nan 0.000 0.452 364 Q N -0.988 118.778 119.800 -0.055 0.000 2.050 364 Q HA -0.183 4.160 4.340 0.004 0.000 0.202 364 Q C 2.040 177.837 176.000 -0.338 0.000 0.980 364 Q CA 1.096 56.826 55.803 -0.122 0.000 0.840 364 Q CB -0.229 28.489 28.738 -0.032 0.000 0.898 364 Q HN 0.383 nan 8.270 nan 0.000 0.424 365 Y N 0.012 119.853 120.300 -0.766 0.000 2.070 365 Y HA -0.319 4.234 4.550 0.004 0.000 0.280 365 Y C 1.759 177.184 175.900 -0.792 0.000 1.148 365 Y CA 1.695 59.073 58.100 -1.203 0.000 1.125 365 Y CB -0.588 37.112 38.460 -1.265 0.000 0.975 365 Y HN 0.105 nan 8.280 nan 0.000 0.492 366 Y N -0.046 119.846 120.300 -0.681 0.000 2.256 366 Y HA -0.243 4.310 4.550 0.004 0.000 0.288 366 Y C 2.803 178.446 175.900 -0.428 0.000 1.155 366 Y CA 1.833 59.526 58.100 -0.679 0.000 1.203 366 Y CB -0.616 37.288 38.460 -0.927 0.000 0.980 366 Y HN 0.113 nan 8.280 nan 0.000 0.530 367 S N -0.645 114.968 115.700 -0.145 0.000 2.368 367 S HA -0.231 4.242 4.470 0.004 0.000 0.225 367 S C 2.282 176.768 174.600 -0.189 0.000 1.030 367 S CA 1.407 59.543 58.200 -0.107 0.000 0.999 367 S CB -0.651 62.464 63.200 -0.143 0.000 0.844 367 S HN 0.649 nan 8.310 nan 0.000 0.459 368 S N 2.596 118.119 115.700 -0.293 0.000 2.383 368 S HA -0.067 4.406 4.470 0.004 0.000 0.227 368 S C 1.731 176.168 174.600 -0.271 0.000 1.026 368 S CA 1.125 59.191 58.200 -0.225 0.000 0.981 368 S CB -0.839 62.253 63.200 -0.179 0.000 0.818 368 S HN 0.711 nan 8.310 nan 0.000 0.472 369 I N -1.820 118.460 120.570 -0.484 0.000 3.735 369 I HA 0.344 4.516 4.170 0.004 0.000 0.310 369 I C -0.011 175.971 176.117 -0.226 0.000 1.270 369 I CA -0.376 60.683 61.300 -0.401 0.000 1.207 369 I CB -0.699 36.921 38.000 -0.632 0.000 1.013 369 I HN 0.035 nan 8.210 nan 0.000 0.452 370 K N 1.953 122.256 120.400 -0.163 0.000 3.148 370 K HA -0.152 4.171 4.320 0.004 0.000 0.267 370 K C -0.147 176.438 176.600 -0.024 0.000 0.996 370 K CA 0.311 56.556 56.287 -0.069 0.000 0.737 370 K CB -1.151 31.319 32.500 -0.051 0.000 1.308 370 K HN 0.511 nan 8.250 nan 0.000 0.470 371 R N 0.206 120.706 120.500 0.000 0.000 2.592 371 R HA 0.124 4.466 4.340 0.004 0.000 0.439 371 R C -0.272 176.115 176.300 0.145 0.000 0.995 371 R CA -0.420 55.734 56.100 0.090 0.000 1.141 371 R CB 0.018 30.409 30.300 0.153 0.000 1.495 371 R HN 0.224 nan 8.270 nan 0.000 0.579 372 F N 1.471 121.410 119.950 -0.019 0.000 2.571 372 F HA 0.261 4.790 4.527 0.004 0.000 0.384 372 F C 1.376 177.271 175.800 0.158 0.000 1.058 372 F CA 1.872 59.887 58.000 0.026 0.000 1.200 372 F CB 0.616 39.602 39.000 -0.022 0.000 1.077 372 F HN 0.529 nan 8.300 nan 0.000 0.558 373 G N 3.040 111.767 108.800 -0.122 0.000 2.195 373 G HA2 -0.277 3.685 3.960 0.004 0.000 0.246 373 G HA3 -0.277 3.685 3.960 0.004 0.000 0.246 373 G C 0.306 175.126 174.900 -0.134 0.000 0.984 373 G CA 0.150 45.098 45.100 -0.254 0.000 0.633 373 G HN 1.157 nan 8.290 nan 0.000 0.525 374 S N -0.160 115.511 115.700 -0.048 0.000 2.589 374 S HA 0.447 4.920 4.470 0.004 0.000 0.265 374 S C 1.361 175.899 174.600 -0.103 0.000 1.342 374 S CA 0.683 58.858 58.200 -0.041 0.000 1.005 374 S CB 1.670 64.882 63.200 0.020 0.000 0.909 374 S HN 0.431 nan 8.310 nan 0.000 0.555 375 K N 0.711 121.069 120.400 -0.071 0.000 2.063 375 K HA -0.158 4.164 4.320 0.004 0.000 0.208 375 K C 2.267 178.814 176.600 -0.089 0.000 1.048 375 K CA 1.389 57.627 56.287 -0.081 0.000 0.928 375 K CB -0.842 31.631 32.500 -0.046 0.000 0.713 375 K HN 0.786 nan 8.250 nan 0.000 0.442 376 A N 0.226 123.019 122.820 -0.045 0.000 1.930 376 A HA -0.212 4.111 4.320 0.004 0.000 0.217 376 A C 1.986 179.458 177.584 -0.187 0.000 1.175 376 A CA 1.603 53.635 52.037 -0.009 0.000 0.627 376 A CB -0.766 18.312 19.000 0.130 0.000 0.815 376 A HN 0.578 nan 8.150 nan 0.000 0.443 377 H N -1.307 117.400 119.070 -0.604 0.000 2.299 377 H HA -0.086 4.472 4.556 0.004 0.000 0.302 377 H C 2.014 176.975 175.328 -0.611 0.000 1.078 377 H CA 1.396 56.725 56.048 -1.197 0.000 1.323 377 H CB -0.067 29.079 29.762 -1.026 0.000 1.381 377 H HN 0.307 nan 8.280 nan 0.000 0.498 378 M N 1.018 120.333 119.600 -0.474 0.000 2.117 378 M HA -0.155 4.327 4.480 0.004 0.000 0.262 378 M C 1.689 177.854 176.300 -0.225 0.000 1.065 378 M CA 1.162 56.227 55.300 -0.393 0.000 1.114 378 M CB -0.844 31.577 32.600 -0.298 0.000 1.361 378 M HN 0.333 nan 8.290 nan 0.000 0.408 379 D N -0.231 120.073 120.400 -0.160 0.000 2.117 379 D HA -0.162 4.481 4.640 0.004 0.000 0.197 379 D C 2.122 178.389 176.300 -0.055 0.000 0.987 379 D CA 1.171 55.121 54.000 -0.084 0.000 0.829 379 D CB -0.285 40.487 40.800 -0.046 0.000 0.961 379 D HN 0.163 nan 8.370 nan 0.000 0.460 380 R N 0.725 121.189 120.500 -0.061 0.000 2.075 380 R HA 0.009 4.352 4.340 0.004 0.000 0.232 380 R C 2.319 178.625 176.300 0.010 0.000 1.126 380 R CA 0.819 56.929 56.100 0.016 0.000 0.963 380 R CB -0.785 29.577 30.300 0.104 0.000 0.858 380 R HN 0.175 nan 8.270 nan 0.000 0.435 381 L N 0.336 121.531 121.223 -0.047 0.000 2.013 381 L HA -0.198 4.144 4.340 0.004 0.000 0.212 381 L C 2.585 179.501 176.870 0.077 0.000 1.073 381 L CA 1.875 56.727 54.840 0.020 0.000 0.753 381 L CB -0.615 41.408 42.059 -0.060 0.000 0.890 381 L HN 0.365 nan 8.230 nan 0.000 0.432 382 E N -0.037 120.155 120.200 -0.013 0.000 2.077 382 E HA -0.281 4.071 4.350 0.004 0.000 0.193 382 E C 2.072 178.664 176.600 -0.014 0.000 0.989 382 E CA 1.452 57.831 56.400 -0.034 0.000 0.800 382 E CB 0.047 29.711 29.700 -0.060 0.000 0.746 382 E HN 0.467 nan 8.360 nan 0.000 0.452 383 E N 0.143 120.346 120.200 0.005 0.000 2.058 383 E HA -0.170 4.183 4.350 0.004 0.000 0.194 383 E C 2.158 178.780 176.600 0.037 0.000 0.997 383 E CA 1.400 57.813 56.400 0.023 0.000 0.801 383 E CB 0.151 29.874 29.700 0.040 0.000 0.746 383 E HN 0.057 nan 8.360 nan 0.000 0.450 384 V N 1.937 121.874 119.914 0.040 0.000 2.343 384 V HA -0.279 3.843 4.120 0.004 0.000 0.247 384 V C 2.413 178.540 176.094 0.056 0.000 1.051 384 V CA 2.046 64.341 62.300 -0.009 0.000 1.036 384 V CB -0.891 30.818 31.823 -0.191 0.000 0.654 384 V HN 0.433 nan 8.190 nan 0.000 0.451 385 N N 0.240 119.012 118.700 0.121 0.000 2.069 385 N HA -0.243 4.500 4.740 0.004 0.000 0.191 385 N C 1.952 177.408 175.510 -0.090 0.000 1.031 385 N CA 1.574 54.568 53.050 -0.093 0.000 0.852 385 N CB -0.042 38.197 38.487 -0.415 0.000 1.018 385 N HN 0.478 nan 8.380 nan 0.000 0.423 386 K N 0.577 120.944 120.400 -0.054 0.000 2.148 386 K HA -0.139 4.184 4.320 0.004 0.000 0.204 386 K C 1.896 178.499 176.600 0.005 0.000 1.050 386 K CA 0.929 57.195 56.287 -0.034 0.000 0.942 386 K CB -0.044 32.441 32.500 -0.025 0.000 0.724 386 K HN 0.324 nan 8.250 nan 0.000 0.446 387 E N 0.891 121.114 120.200 0.039 0.000 2.072 387 E HA -0.121 4.232 4.350 0.004 0.000 0.190 387 E C 1.938 178.592 176.600 0.090 0.000 0.982 387 E CA 0.680 57.126 56.400 0.077 0.000 0.803 387 E CB 0.100 29.878 29.700 0.130 0.000 0.755 387 E HN 0.197 nan 8.360 nan 0.000 0.453 388 I N 1.403 122.032 120.570 0.099 0.000 2.142 388 I HA -0.304 3.869 4.170 0.004 0.000 0.240 388 I C 2.446 178.597 176.117 0.057 0.000 1.078 388 I CA 1.769 63.137 61.300 0.113 0.000 1.343 388 I CB -0.455 37.634 38.000 0.149 0.000 1.046 388 I HN 0.206 nan 8.210 nan 0.000 0.405 389 E N 0.490 120.697 120.200 0.012 0.000 2.130 389 E HA -0.263 4.089 4.350 0.004 0.000 0.196 389 E C 2.080 178.682 176.600 0.003 0.000 0.998 389 E CA 1.857 58.251 56.400 -0.010 0.000 0.806 389 E CB -0.409 29.262 29.700 -0.049 0.000 0.738 389 E HN 0.411 nan 8.360 nan 0.000 0.459 390 S N -0.186 115.521 115.700 0.012 0.000 2.421 390 S HA -0.058 4.414 4.470 0.004 0.000 0.224 390 S C 2.035 176.648 174.600 0.022 0.000 1.035 390 S CA 1.179 59.387 58.200 0.014 0.000 0.953 390 S CB -0.297 62.911 63.200 0.013 0.000 0.810 390 S HN 0.523 nan 8.310 nan 0.000 0.497 391 T N -3.031 111.545 114.554 0.036 0.000 3.040 391 T HA 0.376 4.729 4.350 0.004 0.000 0.266 391 T C 0.707 175.432 174.700 0.041 0.000 1.005 391 T CA 0.777 62.899 62.100 0.037 0.000 0.906 391 T CB -0.057 68.837 68.868 0.043 0.000 1.082 391 T HN 0.269 nan 8.240 nan 0.000 0.531 392 S N -0.306 115.425 115.700 0.051 0.000 3.084 392 S HA -0.149 4.323 4.470 0.004 0.000 0.277 392 S C 0.280 174.928 174.600 0.079 0.000 1.295 392 S CA 1.448 59.682 58.200 0.057 0.000 1.170 392 S CB -1.872 61.349 63.200 0.036 0.000 1.412 392 S HN 1.008 nan 8.310 nan 0.000 0.669 393 T N -1.134 113.484 114.554 0.105 0.000 2.637 393 T HA 0.690 5.042 4.350 0.004 0.000 0.303 393 T C -2.032 172.821 174.700 0.255 0.000 1.288 393 T CA -0.003 62.179 62.100 0.137 0.000 1.040 393 T CB 1.449 70.327 68.868 0.016 0.000 1.644 393 T HN 0.693 nan 8.240 nan 0.000 0.480 394 Y N -0.590 119.722 120.300 0.019 0.000 2.656 394 Y HA 0.783 5.336 4.550 0.004 0.000 0.334 394 Y C -1.573 174.346 175.900 0.032 0.000 1.179 394 Y CA -1.242 56.880 58.100 0.037 0.000 1.050 394 Y CB 0.973 39.473 38.460 0.067 0.000 1.308 394 Y HN 0.356 nan 8.280 nan 0.000 0.456 395 Q N 2.491 122.331 119.800 0.066 0.000 2.282 395 Q HA 0.470 4.812 4.340 0.004 0.000 0.260 395 Q C -0.872 175.180 176.000 0.087 0.000 0.964 395 Q CA -0.786 55.011 55.803 -0.010 0.000 0.880 395 Q CB 2.704 31.468 28.738 0.044 0.000 1.286 395 Q HN 0.807 nan 8.270 nan 0.000 0.445 396 L N 2.499 123.735 121.223 0.022 0.000 2.416 396 L HA 0.167 4.510 4.340 0.004 0.000 0.272 396 L C 0.835 177.747 176.870 0.069 0.000 1.161 396 L CA -0.355 54.543 54.840 0.097 0.000 0.845 396 L CB 0.293 42.384 42.059 0.053 0.000 1.119 396 L HN 0.210 nan 8.230 nan 0.000 0.464 397 K N 1.852 122.293 120.400 0.069 0.000 2.276 397 K HA 0.008 4.330 4.320 0.004 0.000 0.259 397 K C 0.481 177.072 176.600 -0.015 0.000 1.001 397 K CA -0.275 56.028 56.287 0.026 0.000 0.927 397 K CB 0.581 33.092 32.500 0.019 0.000 0.969 397 K HN 0.458 nan 8.250 nan 0.000 0.490 398 D N 0.777 121.168 120.400 -0.014 0.000 2.144 398 D HA -0.143 4.500 4.640 0.004 0.000 0.199 398 D C 1.678 177.957 176.300 -0.035 0.000 0.984 398 D CA 1.895 55.877 54.000 -0.030 0.000 0.834 398 D CB -0.273 40.515 40.800 -0.019 0.000 0.955 398 D HN 0.711 nan 8.370 nan 0.000 0.465 399 T N -0.765 113.768 114.554 -0.036 0.000 2.746 399 T HA -0.151 4.201 4.350 0.004 0.000 0.267 399 T C 1.826 176.453 174.700 -0.121 0.000 1.039 399 T CA 1.159 63.241 62.100 -0.030 0.000 1.142 399 T CB -0.385 68.488 68.868 0.009 0.000 0.866 399 T HN 0.215 nan 8.240 nan 0.000 0.444 400 E N 0.742 120.781 120.200 -0.269 0.000 2.107 400 E HA 0.061 4.413 4.350 0.004 0.000 0.191 400 E C 2.080 178.737 176.600 0.095 0.000 0.982 400 E CA 0.683 56.928 56.400 -0.258 0.000 0.809 400 E CB -0.253 29.370 29.700 -0.129 0.000 0.756 400 E HN 0.301 nan 8.360 nan 0.000 0.459 401 L N 0.978 122.198 121.223 -0.005 0.000 2.027 401 L HA -0.141 4.202 4.340 0.004 0.000 0.206 401 L C 2.026 178.871 176.870 -0.043 0.000 1.074 401 L CA 1.456 56.249 54.840 -0.078 0.000 0.745 401 L CB -0.154 41.810 42.059 -0.158 0.000 0.898 401 L HN 0.104 nan 8.230 nan 0.000 0.433 402 I N -1.612 118.958 120.570 0.001 0.000 2.127 402 I HA -0.366 3.807 4.170 0.004 0.000 0.241 402 I C 2.393 178.601 176.117 0.153 0.000 1.075 402 I CA 1.873 63.194 61.300 0.036 0.000 1.334 402 I CB -0.537 37.483 38.000 0.034 0.000 1.040 402 I HN 0.358 nan 8.210 nan 0.000 0.405 403 Y N 1.636 122.015 120.300 0.132 0.000 2.151 403 Y HA -0.266 4.286 4.550 0.004 0.000 0.284 403 Y C 2.344 178.445 175.900 0.336 0.000 1.166 403 Y CA 1.836 60.099 58.100 0.272 0.000 1.163 403 Y CB -0.766 37.847 38.460 0.255 0.000 0.974 403 Y HN 0.107 nan 8.280 nan 0.000 0.511 404 G N -0.475 108.495 108.800 0.284 0.000 2.402 404 G HA2 -0.190 3.772 3.960 0.004 0.000 0.216 404 G HA3 -0.190 3.772 3.960 0.004 0.000 0.216 404 G C 1.772 176.634 174.900 -0.062 0.000 1.162 404 G CA 0.805 45.977 45.100 0.120 0.000 0.777 404 G HN 0.610 nan 8.290 nan 0.000 0.539 405 A N 0.705 123.487 122.820 -0.064 0.000 1.930 405 A HA 0.080 4.403 4.320 0.004 0.000 0.217 405 A C 2.277 179.899 177.584 0.063 0.000 1.175 405 A CA 1.829 53.821 52.037 -0.075 0.000 0.627 405 A CB -0.290 18.673 19.000 -0.061 0.000 0.815 405 A HN 0.355 nan 8.150 nan 0.000 0.443 406 K N -1.283 119.199 120.400 0.137 0.000 2.097 406 K HA -0.155 4.167 4.320 0.004 0.000 0.206 406 K C 1.911 178.590 176.600 0.132 0.000 1.049 406 K CA 1.721 58.168 56.287 0.266 0.000 0.933 406 K CB -0.264 32.417 32.500 0.302 0.000 0.717 406 K HN 0.644 nan 8.250 nan 0.000 0.442 407 H N -0.279 118.721 119.070 -0.117 0.000 2.403 407 H HA 0.062 4.621 4.556 0.004 0.000 0.298 407 H C 1.879 177.073 175.328 -0.223 0.000 1.059 407 H CA 1.162 57.033 56.048 -0.295 0.000 1.363 407 H CB -0.070 29.406 29.762 -0.477 0.000 1.410 407 H HN 0.234 nan 8.280 nan 0.000 0.528 408 A N 0.575 123.301 122.820 -0.158 0.000 1.908 408 A HA -0.231 4.092 4.320 0.004 0.000 0.218 408 A C 2.053 179.609 177.584 -0.047 0.000 1.181 408 A CA 1.650 53.475 52.037 -0.353 0.000 0.627 408 A CB -1.009 17.407 19.000 -0.972 0.000 0.818 408 A HN 0.608 nan 8.150 nan 0.000 0.445 409 W N 0.721 121.992 121.300 -0.047 0.000 2.379 409 W HA -0.110 4.552 4.660 0.004 0.000 0.307 409 W C 2.393 178.870 176.519 -0.071 0.000 1.200 409 W CA 1.504 58.884 57.345 0.058 0.000 1.297 409 W CB -0.759 28.737 29.460 0.060 0.000 1.140 409 W HN 0.362 nan 8.180 nan 0.000 0.507 410 R N 0.236 120.621 120.500 -0.191 0.000 2.117 410 R HA -0.195 4.147 4.340 0.004 0.000 0.243 410 R C 1.485 177.590 176.300 -0.325 0.000 1.143 410 R CA 1.803 57.545 56.100 -0.597 0.000 0.968 410 R CB -0.520 29.011 30.300 -1.281 0.000 0.863 410 R HN 0.102 nan 8.270 nan 0.000 0.444 411 N N 0.028 118.612 118.700 -0.193 0.000 2.398 411 N HA 0.027 4.769 4.740 0.004 0.000 0.188 411 N C -0.516 174.962 175.510 -0.054 0.000 1.122 411 N CA 0.521 53.495 53.050 -0.127 0.000 0.866 411 N CB 0.664 39.089 38.487 -0.103 0.000 0.970 411 N HN 0.145 nan 8.380 nan 0.000 0.462 412 A N 0.939 123.781 122.820 0.036 0.000 2.544 412 A HA 0.207 4.529 4.320 0.004 0.000 0.301 412 A C 1.402 178.995 177.584 0.014 0.000 1.368 412 A CA -0.305 51.777 52.037 0.074 0.000 1.045 412 A CB -0.135 18.987 19.000 0.205 0.000 1.129 412 A HN 0.250 nan 8.150 nan 0.000 0.540 413 S N 2.753 118.416 115.700 -0.061 0.000 2.442 413 S HA -0.157 4.316 4.470 0.004 0.000 0.236 413 S C 1.433 175.984 174.600 -0.082 0.000 1.007 413 S CA 1.051 59.205 58.200 -0.077 0.000 0.965 413 S CB -0.234 62.881 63.200 -0.142 0.000 0.773 413 S HN 0.749 nan 8.310 nan 0.000 0.504 414 R N -0.205 120.210 120.500 -0.142 0.000 2.310 414 R HA 0.248 4.591 4.340 0.004 0.000 0.202 414 R C 0.204 176.507 176.300 0.006 0.000 0.933 414 R CA 0.076 56.098 56.100 -0.130 0.000 1.054 414 R CB -0.283 29.727 30.300 -0.483 0.000 0.985 414 R HN 0.437 nan 8.270 nan 0.000 0.489 415 C N 0.509 119.809 119.300 -0.000 0.000 2.246 415 C HA 0.226 4.689 4.460 0.004 0.000 0.329 415 C C 1.899 176.846 174.990 -0.072 0.000 1.221 415 C CA -0.720 58.326 59.018 0.047 0.000 1.697 415 C CB 0.389 28.246 27.740 0.194 0.000 2.312 415 C HN 0.291 nan 8.230 nan 0.000 0.509 416 V N 5.996 125.814 119.914 -0.161 0.000 3.217 416 V HA 0.148 4.270 4.120 0.004 0.000 0.264 416 V C 1.879 177.991 176.094 0.031 0.000 1.135 416 V CA 2.313 64.411 62.300 -0.336 0.000 1.142 416 V CB -0.198 31.462 31.823 -0.271 0.000 0.754 416 V HN 1.075 nan 8.190 nan 0.000 0.484 417 G N -0.891 107.970 108.800 0.102 0.000 3.233 417 G HA2 0.012 3.974 3.960 0.004 0.000 0.227 417 G HA3 0.012 3.974 3.960 0.004 0.000 0.227 417 G C 1.343 176.291 174.900 0.081 0.000 1.175 417 G CA -0.287 44.890 45.100 0.128 0.000 0.781 417 G HN 0.429 nan 8.290 nan 0.000 0.542 418 R N -0.246 120.246 120.500 -0.012 0.000 2.280 418 R HA 0.173 4.516 4.340 0.004 0.000 0.207 418 R C 2.074 177.887 176.300 -0.812 0.000 1.043 418 R CA 0.014 55.841 56.100 -0.455 0.000 1.006 418 R CB -0.173 29.948 30.300 -0.298 0.000 0.885 418 R HN 0.429 nan 8.270 nan 0.000 0.467 419 I N 1.042 121.242 120.570 -0.618 0.000 2.399 419 I HA -0.313 3.859 4.170 0.004 0.000 0.254 419 I C 1.419 177.368 176.117 -0.280 0.000 1.146 419 I CA 1.436 62.505 61.300 -0.383 0.000 1.412 419 I CB 0.164 38.133 38.000 -0.050 0.000 1.076 419 I HN 0.224 nan 8.210 nan 0.000 0.432 420 Q N 0.285 119.873 119.800 -0.354 0.000 2.403 420 Q HA -0.100 4.242 4.340 0.004 0.000 0.203 420 Q C 1.652 177.180 176.000 -0.786 0.000 0.932 420 Q CA 0.511 56.109 55.803 -0.340 0.000 0.945 420 Q CB -0.174 28.542 28.738 -0.035 0.000 1.045 420 Q HN 0.799 nan 8.270 nan 0.000 0.511 421 W N 1.175 121.724 121.300 -1.251 0.000 2.325 421 W HA -0.204 4.459 4.660 0.004 0.000 0.299 421 W C 1.316 177.478 176.519 -0.595 0.000 1.215 421 W CA 1.548 57.962 57.345 -1.551 0.000 1.244 421 W CB -1.242 27.524 29.460 -1.157 0.000 1.140 421 W HN 0.158 nan 8.180 nan 0.000 0.523 422 S N 0.636 115.490 115.700 -1.409 0.000 2.562 422 S HA 0.061 4.533 4.470 0.004 0.000 0.221 422 S C 0.637 174.946 174.600 -0.485 0.000 0.975 422 S CA 0.089 57.547 58.200 -1.236 0.000 0.918 422 S CB -0.408 61.862 63.200 -1.550 0.000 0.772 422 S HN 0.241 nan 8.310 nan 0.000 0.531 423 K N 1.339 121.564 120.400 -0.291 0.000 2.414 423 K HA 0.550 4.872 4.320 0.004 0.000 0.251 423 K C -1.544 175.139 176.600 0.138 0.000 1.037 423 K CA -0.489 55.763 56.287 -0.058 0.000 0.980 423 K CB 1.192 33.683 32.500 -0.014 0.000 1.280 423 K HN 0.227 nan 8.250 nan 0.000 0.451 424 L N 2.040 123.327 121.223 0.106 0.000 2.562 424 L HA 0.219 4.561 4.340 0.004 0.000 0.266 424 L C -1.477 175.378 176.870 -0.026 0.000 0.949 424 L CA -0.451 54.475 54.840 0.143 0.000 0.879 424 L CB 2.073 44.286 42.059 0.257 0.000 1.278 424 L HN 0.391 nan 8.230 nan 0.000 0.404 425 Q N 3.318 123.046 119.800 -0.119 0.000 2.314 425 Q HA 0.567 4.910 4.340 0.004 0.000 0.257 425 Q C -1.541 174.108 176.000 -0.586 0.000 0.975 425 Q CA -0.145 55.425 55.803 -0.388 0.000 0.933 425 Q CB 1.222 29.657 28.738 -0.506 0.000 1.195 425 Q HN 0.533 nan 8.270 nan 0.000 0.426 426 V N 6.009 125.611 119.914 -0.521 0.000 2.383 426 V HA 0.401 4.523 4.120 0.004 0.000 0.275 426 V C -0.608 175.143 176.094 -0.573 0.000 1.036 426 V CA -0.503 61.538 62.300 -0.432 0.000 0.889 426 V CB 0.369 32.057 31.823 -0.226 0.000 0.985 426 V HN 0.630 nan 8.190 nan 0.000 0.459 427 F N 2.739 122.568 119.950 -0.201 0.000 2.385 427 F HA 0.379 4.909 4.527 0.004 0.000 0.360 427 F C 0.395 176.039 175.800 -0.260 0.000 1.122 427 F CA -1.150 56.730 58.000 -0.199 0.000 1.090 427 F CB 1.126 40.025 39.000 -0.168 0.000 1.150 427 F HN 0.446 nan 8.300 nan 0.000 0.472 428 D N 3.141 123.510 120.400 -0.051 0.000 2.339 428 D HA 0.390 5.032 4.640 0.004 0.000 0.241 428 D C 0.067 176.191 176.300 -0.292 0.000 1.183 428 D CA 0.011 53.906 54.000 -0.176 0.000 0.859 428 D CB 1.226 41.962 40.800 -0.105 0.000 1.067 428 D HN 0.603 nan 8.370 nan 0.000 0.484 429 A N 4.642 127.113 122.820 -0.581 0.000 2.713 429 A HA 0.179 4.502 4.320 0.004 0.000 0.296 429 A C 1.538 178.830 177.584 -0.487 0.000 1.255 429 A CA -0.414 51.031 52.037 -0.987 0.000 0.955 429 A CB -0.011 17.865 19.000 -1.874 0.000 1.149 429 A HN 0.568 nan 8.150 nan 0.000 0.538 430 R N 0.452 120.795 120.500 -0.262 0.000 2.316 430 R HA -0.065 4.278 4.340 0.004 0.000 0.202 430 R C 0.654 176.909 176.300 -0.075 0.000 1.029 430 R CA 1.173 57.188 56.100 -0.141 0.000 1.018 430 R CB 0.090 30.353 30.300 -0.062 0.000 0.888 430 R HN 0.663 nan 8.270 nan 0.000 0.471 431 D N -0.918 119.470 120.400 -0.020 0.000 2.339 431 D HA -0.052 4.591 4.640 0.004 0.000 0.217 431 D C 0.290 176.672 176.300 0.137 0.000 1.050 431 D CA -0.284 53.757 54.000 0.067 0.000 0.856 431 D CB -0.471 40.391 40.800 0.102 0.000 0.922 431 D HN -0.030 nan 8.370 nan 0.000 0.518 432 C N 1.345 120.727 119.300 0.137 0.000 2.662 432 C HA 0.420 4.883 4.460 0.004 0.000 0.420 432 C C 1.854 177.020 174.990 0.293 0.000 1.314 432 C CA 0.858 60.044 59.018 0.281 0.000 1.963 432 C CB -0.057 27.906 27.740 0.371 0.000 2.686 432 C HN 0.584 nan 8.230 nan 0.000 0.609 433 T N 0.221 114.987 114.554 0.353 0.000 2.969 433 T HA 0.263 4.616 4.350 0.004 0.000 0.258 433 T C 0.301 175.186 174.700 0.307 0.000 0.962 433 T CA 0.605 62.926 62.100 0.369 0.000 0.903 433 T CB -0.086 68.916 68.868 0.225 0.000 1.177 433 T HN 0.878 nan 8.240 nan 0.000 0.511 434 T N -1.768 112.948 114.554 0.270 0.000 2.865 434 T HA 0.807 5.159 4.350 0.004 0.000 0.294 434 T C 1.366 176.158 174.700 0.153 0.000 1.119 434 T CA -0.217 61.986 62.100 0.172 0.000 1.007 434 T CB 1.458 70.438 68.868 0.186 0.000 1.225 434 T HN 0.086 nan 8.240 nan 0.000 0.515 435 A N 0.039 122.922 122.820 0.104 0.000 1.933 435 A HA -0.025 4.297 4.320 0.004 0.000 0.218 435 A C 1.982 179.525 177.584 -0.068 0.000 1.175 435 A CA 1.814 53.887 52.037 0.059 0.000 0.628 435 A CB -1.480 17.624 19.000 0.173 0.000 0.814 435 A HN 1.014 nan 8.150 nan 0.000 0.444 436 H N -0.714 118.412 119.070 0.094 0.000 2.352 436 H HA -0.048 4.510 4.556 0.004 0.000 0.299 436 H C 2.362 177.682 175.328 -0.014 0.000 1.097 436 H CA 1.730 57.775 56.048 -0.006 0.000 1.311 436 H CB -0.221 29.637 29.762 0.159 0.000 1.377 436 H HN 0.488 nan 8.280 nan 0.000 0.504 437 G N -0.149 108.767 108.800 0.193 0.000 2.418 437 G HA2 -0.256 3.706 3.960 0.004 0.000 0.217 437 G HA3 -0.256 3.706 3.960 0.004 0.000 0.217 437 G C 1.606 176.663 174.900 0.263 0.000 1.158 437 G CA 0.961 46.184 45.100 0.206 0.000 0.771 437 G HN 0.293 nan 8.290 nan 0.000 0.545 438 M N -0.511 119.186 119.600 0.162 0.000 2.086 438 M HA 0.037 4.520 4.480 0.004 0.000 0.261 438 M C 2.303 178.651 176.300 0.080 0.000 1.067 438 M CA 1.262 56.605 55.300 0.070 0.000 1.116 438 M CB -0.476 31.933 32.600 -0.319 0.000 1.348 438 M HN 0.281 nan 8.290 nan 0.000 0.407 439 F N 1.379 121.112 119.950 -0.362 0.000 2.091 439 F HA -0.357 4.172 4.527 0.004 0.000 0.299 439 F C 2.173 177.867 175.800 -0.176 0.000 1.103 439 F CA 2.138 59.856 58.000 -0.469 0.000 1.228 439 F CB -0.232 38.080 39.000 -1.145 0.000 0.984 439 F HN 0.193 nan 8.300 nan 0.000 0.477 440 N N -0.670 117.872 118.700 -0.263 0.000 2.084 440 N HA -0.244 4.498 4.740 0.004 0.000 0.190 440 N C 1.788 177.155 175.510 -0.238 0.000 1.030 440 N CA 1.887 54.744 53.050 -0.321 0.000 0.849 440 N CB -0.681 37.684 38.487 -0.203 0.000 1.012 440 N HN 0.471 nan 8.380 nan 0.000 0.423 441 Y N 0.272 120.532 120.300 -0.067 0.000 2.207 441 Y HA -0.091 4.462 4.550 0.004 0.000 0.287 441 Y C 2.080 177.945 175.900 -0.059 0.000 1.156 441 Y CA 1.042 59.118 58.100 -0.039 0.000 1.182 441 Y CB -0.041 38.497 38.460 0.129 0.000 0.979 441 Y HN 0.146 nan 8.280 nan 0.000 0.521 442 I N -1.741 118.909 120.570 0.134 0.000 2.286 442 I HA -0.310 3.862 4.170 0.004 0.000 0.245 442 I C 2.253 178.322 176.117 -0.081 0.000 1.104 442 I CA 0.611 61.936 61.300 0.042 0.000 1.397 442 I CB -0.446 37.584 38.000 0.050 0.000 1.072 442 I HN 0.303 nan 8.210 nan 0.000 0.417 443 C N 0.978 120.122 119.300 -0.259 0.000 2.413 443 C HA -0.159 4.303 4.460 0.004 0.000 0.276 443 C C 2.624 177.527 174.990 -0.146 0.000 1.236 443 C CA 0.978 59.835 59.018 -0.268 0.000 1.735 443 C CB -1.416 26.039 27.740 -0.475 0.000 2.031 443 C HN 0.556 nan 8.230 nan 0.000 0.474 444 N N -0.128 118.469 118.700 -0.171 0.000 2.120 444 N HA -0.136 4.606 4.740 0.004 0.000 0.188 444 N C 1.422 176.838 175.510 -0.158 0.000 1.024 444 N CA 1.487 54.425 53.050 -0.186 0.000 0.852 444 N CB -0.902 37.408 38.487 -0.295 0.000 1.003 444 N HN 0.760 nan 8.380 nan 0.000 0.424 445 H N 0.413 119.332 119.070 -0.252 0.000 2.289 445 H HA -0.059 4.500 4.556 0.004 0.000 0.296 445 H C 1.837 177.207 175.328 0.071 0.000 1.091 445 H CA 1.854 57.837 56.048 -0.109 0.000 1.274 445 H CB 0.035 29.789 29.762 -0.015 0.000 1.364 445 H HN -0.082 nan 8.280 nan 0.000 0.490 446 V N 0.833 120.914 119.914 0.278 0.000 2.343 446 V HA -0.255 3.867 4.120 0.004 0.000 0.247 446 V C 2.505 178.683 176.094 0.140 0.000 1.051 446 V CA 2.268 64.686 62.300 0.196 0.000 1.036 446 V CB -0.530 31.331 31.823 0.062 0.000 0.654 446 V HN 0.423 nan 8.190 nan 0.000 0.451 447 K N -1.062 119.388 120.400 0.083 0.000 2.057 447 K HA -0.224 4.099 4.320 0.004 0.000 0.206 447 K C 2.251 178.904 176.600 0.089 0.000 1.050 447 K CA 1.842 58.164 56.287 0.059 0.000 0.935 447 K CB -0.316 32.195 32.500 0.018 0.000 0.715 447 K HN 0.543 nan 8.250 nan 0.000 0.439 448 Y N 0.695 121.002 120.300 0.012 0.000 2.145 448 Y HA -0.213 4.340 4.550 0.004 0.000 0.286 448 Y C 1.977 177.932 175.900 0.091 0.000 1.145 448 Y CA 1.797 59.932 58.100 0.058 0.000 1.148 448 Y CB -0.359 38.165 38.460 0.107 0.000 0.981 448 Y HN 0.138 nan 8.280 nan 0.000 0.507 449 A N -0.747 122.230 122.820 0.263 0.000 1.933 449 A HA -0.159 4.163 4.320 0.004 0.000 0.218 449 A C 2.194 179.834 177.584 0.094 0.000 1.175 449 A CA 2.189 54.343 52.037 0.195 0.000 0.628 449 A CB -1.272 17.894 19.000 0.276 0.000 0.814 449 A HN 0.523 nan 8.150 nan 0.000 0.444 450 T N -0.355 114.252 114.554 0.088 0.000 2.701 450 T HA -0.100 4.252 4.350 0.004 0.000 0.263 450 T C 1.100 175.801 174.700 0.003 0.000 1.040 450 T CA 1.331 63.470 62.100 0.066 0.000 1.147 450 T CB -0.388 68.521 68.868 0.069 0.000 0.865 450 T HN 0.646 nan 8.240 nan 0.000 0.426 451 N N 1.096 119.768 118.700 -0.047 0.000 2.727 451 N HA -0.223 4.520 4.740 0.004 0.000 0.249 451 N C -0.322 175.156 175.510 -0.054 0.000 1.048 451 N CA 0.726 53.722 53.050 -0.091 0.000 0.714 451 N CB -1.533 36.855 38.487 -0.165 0.000 0.959 451 N HN 0.577 nan 8.380 nan 0.000 0.544 452 K N -2.627 117.755 120.400 -0.030 0.000 3.020 452 K HA -0.240 4.083 4.320 0.004 0.000 0.266 452 K C 1.061 177.642 176.600 -0.031 0.000 1.067 452 K CA 1.046 57.317 56.287 -0.026 0.000 0.780 452 K CB -1.775 30.706 32.500 -0.031 0.000 1.220 452 K HN 0.955 nan 8.250 nan 0.000 0.483 453 G N 0.595 109.383 108.800 -0.020 0.000 2.278 453 G HA2 -0.304 3.658 3.960 0.004 0.000 0.210 453 G HA3 -0.304 3.658 3.960 0.004 0.000 0.210 453 G C -0.092 174.791 174.900 -0.028 0.000 1.000 453 G CA 0.083 45.170 45.100 -0.022 0.000 0.635 453 G HN 0.449 nan 8.290 nan 0.000 0.495 454 N N 1.408 120.079 118.700 -0.049 0.000 3.124 454 N HA 0.397 5.139 4.740 0.004 0.000 0.284 454 N C 0.143 175.617 175.510 -0.060 0.000 1.209 454 N CA -0.649 52.355 53.050 -0.078 0.000 1.149 454 N CB -0.143 38.295 38.487 -0.083 0.000 1.434 454 N HN 0.138 nan 8.380 nan 0.000 0.529 455 L N 2.345 123.558 121.223 -0.018 0.000 2.485 455 L HA 0.116 4.459 4.340 0.004 0.000 0.275 455 L C 0.646 177.629 176.870 0.189 0.000 1.207 455 L CA 0.879 55.791 54.840 0.119 0.000 0.855 455 L CB 0.362 42.593 42.059 0.287 0.000 1.114 455 L HN 0.377 nan 8.230 nan 0.000 0.485 456 R N 1.402 122.027 120.500 0.207 0.000 2.575 456 R HA 0.447 4.790 4.340 0.004 0.000 0.293 456 R C -0.612 175.861 176.300 0.289 0.000 0.983 456 R CA -0.684 55.559 56.100 0.239 0.000 0.887 456 R CB 1.677 31.987 30.300 0.017 0.000 1.184 456 R HN 0.560 nan 8.270 nan 0.000 0.445 457 S N 1.437 117.311 115.700 0.291 0.000 2.549 457 S HA 0.462 4.934 4.470 0.004 0.000 0.283 457 S C -0.210 174.439 174.600 0.082 0.000 1.320 457 S CA -0.191 58.073 58.200 0.107 0.000 1.058 457 S CB 1.181 64.391 63.200 0.017 0.000 0.882 457 S HN 0.700 nan 8.310 nan 0.000 0.498 458 A N 2.547 125.369 122.820 0.004 0.000 2.609 458 A HA 0.838 5.160 4.320 0.004 0.000 0.291 458 A C -1.286 176.297 177.584 -0.002 0.000 1.096 458 A CA -0.675 51.297 52.037 -0.109 0.000 0.684 458 A CB 1.193 20.065 19.000 -0.214 0.000 1.282 458 A HN 0.798 nan 8.150 nan 0.000 0.412 459 I N 0.315 120.878 120.570 -0.012 0.000 2.656 459 I HA 0.631 4.803 4.170 0.004 0.000 0.292 459 I C -1.116 175.111 176.117 0.183 0.000 1.144 459 I CA -0.098 61.323 61.300 0.202 0.000 1.038 459 I CB 2.409 40.474 38.000 0.108 0.000 1.244 459 I HN 0.607 nan 8.210 nan 0.000 0.420 460 T N 7.817 122.524 114.554 0.255 0.000 2.779 460 T HA 0.581 4.933 4.350 0.004 0.000 0.280 460 T C -0.402 174.114 174.700 -0.307 0.000 0.987 460 T CA -0.242 61.850 62.100 -0.013 0.000 0.966 460 T CB 1.009 69.874 68.868 -0.004 0.000 0.933 460 T HN 0.303 nan 8.240 nan 0.000 0.442 461 I N 3.976 124.265 120.570 -0.468 0.000 2.382 461 I HA 0.413 4.586 4.170 0.004 0.000 0.285 461 I C -0.572 175.212 176.117 -0.554 0.000 1.007 461 I CA -0.669 60.374 61.300 -0.429 0.000 1.142 461 I CB 0.762 38.495 38.000 -0.445 0.000 1.289 461 I HN 0.467 nan 8.210 nan 0.000 0.453 462 F N 6.636 126.507 119.950 -0.130 0.000 2.362 462 F HA 0.479 5.009 4.527 0.004 0.000 0.311 462 F C -1.900 173.769 175.800 -0.219 0.000 1.161 462 F CA -2.326 55.514 58.000 -0.268 0.000 1.085 462 F CB -0.070 38.794 39.000 -0.226 0.000 1.311 462 F HN 0.210 nan 8.300 nan 0.000 0.524 463 P HA 0.011 nan 4.420 nan 0.000 0.267 463 P C -1.044 176.207 177.300 -0.081 0.000 1.200 463 P CA -0.238 62.717 63.100 -0.243 0.000 0.772 463 P CB 0.265 31.659 31.700 -0.511 0.000 0.855 464 Q N 2.460 122.155 119.800 -0.175 0.000 2.382 464 Q HA 0.195 4.538 4.340 0.004 0.000 0.229 464 Q C 0.100 175.979 176.000 -0.202 0.000 1.006 464 Q CA -0.716 54.793 55.803 -0.490 0.000 0.916 464 Q CB 0.668 28.800 28.738 -1.010 0.000 1.235 464 Q HN 0.284 nan 8.270 nan 0.000 0.512 465 R N 0.431 120.814 120.500 -0.195 0.000 2.583 465 R HA -0.055 4.287 4.340 0.004 0.000 0.274 465 R C 0.329 176.585 176.300 -0.074 0.000 0.998 465 R CA 1.283 57.339 56.100 -0.074 0.000 1.081 465 R CB 0.439 30.687 30.300 -0.087 0.000 0.940 465 R HN 0.967 nan 8.270 nan 0.000 0.413 466 T N -0.580 113.975 114.554 0.003 0.000 3.571 466 T HA 0.009 4.361 4.350 0.004 0.000 0.217 466 T C 0.869 175.578 174.700 0.016 0.000 0.925 466 T CA 0.289 62.385 62.100 -0.006 0.000 1.376 466 T CB -0.195 68.670 68.868 -0.006 0.000 1.375 466 T HN 0.713 nan 8.240 nan 0.000 0.404 467 D N 0.712 121.152 120.400 0.066 0.000 2.369 467 D HA 0.311 4.953 4.640 0.004 0.000 0.211 467 D C 1.605 177.942 176.300 0.063 0.000 1.077 467 D CA 0.555 54.597 54.000 0.070 0.000 0.842 467 D CB -0.346 40.514 40.800 0.099 0.000 0.947 467 D HN 0.902 nan 8.370 nan 0.000 0.509 468 G N 0.888 109.725 108.800 0.063 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 1.014 175.924 174.900 0.016 0.000 0.977 468 G CA 0.513 45.631 45.100 0.030 0.000 0.641 468 G HN 0.461 nan 8.290 nan 0.000 0.533 469 K N -0.727 119.698 120.400 0.041 0.000 2.353 469 K HA 0.235 4.558 4.320 0.004 0.000 0.195 469 K C 0.679 177.107 176.600 -0.287 0.000 1.031 469 K CA 0.389 56.617 56.287 -0.098 0.000 1.079 469 K CB 0.358 32.799 32.500 -0.097 0.000 0.857 469 K HN 0.522 nan 8.250 nan 0.000 0.535 470 H N 0.319 119.393 119.070 0.007 0.000 2.549 470 H HA 0.177 4.736 4.556 0.004 0.000 0.253 470 H C -1.088 174.253 175.328 0.022 0.000 1.170 470 H CA -0.732 55.319 56.048 0.005 0.000 0.943 470 H CB 0.242 30.023 29.762 0.032 0.000 1.849 470 H HN -0.024 nan 8.280 nan 0.000 0.603 471 D N 0.481 120.928 120.400 0.079 0.000 2.424 471 D HA -0.001 4.642 4.640 0.004 0.000 0.244 471 D C -0.043 176.290 176.300 0.055 0.000 1.134 471 D CA 0.315 54.383 54.000 0.113 0.000 0.881 471 D CB 0.440 41.278 40.800 0.064 0.000 1.191 471 D HN 0.119 nan 8.370 nan 0.000 0.445 472 F N 2.664 122.642 119.950 0.046 0.000 2.427 472 F HA 0.313 4.843 4.527 0.004 0.000 0.352 472 F C 1.083 176.901 175.800 0.029 0.000 1.100 472 F CA -0.013 57.998 58.000 0.019 0.000 1.191 472 F CB 0.598 39.613 39.000 0.026 0.000 1.128 472 F HN -0.125 nan 8.300 nan 0.000 0.533 473 R N 2.013 122.596 120.500 0.138 0.000 2.651 473 R HA 0.498 4.841 4.340 0.004 0.000 0.278 473 R C -1.626 174.790 176.300 0.194 0.000 1.010 473 R CA -0.983 55.211 56.100 0.157 0.000 0.896 473 R CB 1.937 32.326 30.300 0.148 0.000 1.211 473 R HN 0.335 nan 8.270 nan 0.000 0.456 474 V N 2.986 122.996 119.914 0.159 0.000 2.406 474 V HA 0.128 4.250 4.120 0.004 0.000 0.272 474 V C 0.481 176.753 176.094 0.295 0.000 1.043 474 V CA -0.369 62.037 62.300 0.178 0.000 0.915 474 V CB 1.066 32.934 31.823 0.075 0.000 0.988 474 V HN 0.730 nan 8.190 nan 0.000 0.466 475 W N 2.239 123.580 121.300 0.068 0.000 2.436 475 W HA 0.023 4.686 4.660 0.004 0.000 0.284 475 W C 1.090 177.688 176.519 0.132 0.000 1.225 475 W CA -0.332 57.139 57.345 0.212 0.000 1.271 475 W CB -0.700 29.006 29.460 0.410 0.000 1.114 475 W HN 0.527 nan 8.180 nan 0.000 0.559 476 N N 0.284 119.052 118.700 0.112 0.000 2.407 476 N HA -0.030 4.712 4.740 0.004 0.000 0.250 476 N C 1.322 176.679 175.510 -0.254 0.000 1.236 476 N CA 0.992 53.797 53.050 -0.408 0.000 0.879 476 N CB 0.653 38.976 38.487 -0.273 0.000 1.088 476 N HN -0.069 nan 8.380 nan 0.000 0.450 477 S N 1.091 116.610 115.700 -0.301 0.000 2.436 477 S HA -0.034 4.438 4.470 0.004 0.000 0.228 477 S C 0.294 174.786 174.600 -0.179 0.000 1.014 477 S CA 0.602 58.702 58.200 -0.167 0.000 0.950 477 S CB 0.071 63.228 63.200 -0.070 0.000 0.784 477 S HN 0.656 nan 8.310 nan 0.000 0.504 478 Q N -0.621 119.053 119.800 -0.211 0.000 2.421 478 Q HA 0.530 4.872 4.340 0.004 0.000 0.280 478 Q C 0.196 176.048 176.000 -0.248 0.000 1.085 478 Q CA -0.555 55.117 55.803 -0.217 0.000 0.807 478 Q CB 2.002 30.651 28.738 -0.149 0.000 1.405 478 Q HN 0.088 nan 8.270 nan 0.000 0.419 479 L N 0.519 121.595 121.223 -0.245 0.000 2.093 479 L HA 0.031 4.373 4.340 0.004 0.000 0.208 479 L C 0.495 177.208 176.870 -0.262 0.000 1.085 479 L CA 1.250 55.963 54.840 -0.211 0.000 0.755 479 L CB -0.013 41.928 42.059 -0.197 0.000 0.904 479 L HN 0.491 nan 8.230 nan 0.000 0.435 480 I N -0.037 120.291 120.570 -0.404 0.000 2.389 480 I HA 0.369 4.541 4.170 0.004 0.000 0.288 480 I C -0.299 175.226 176.117 -0.987 0.000 0.999 480 I CA -0.305 60.595 61.300 -0.666 0.000 1.129 480 I CB 1.444 38.979 38.000 -0.775 0.000 1.288 480 I HN 0.066 nan 8.210 nan 0.000 0.444 481 R N 4.310 124.368 120.500 -0.737 0.000 2.710 481 R HA 0.485 4.827 4.340 0.004 0.000 0.270 481 R C -1.699 174.374 176.300 -0.379 0.000 1.021 481 R CA -1.054 54.715 56.100 -0.552 0.000 0.889 481 R CB 2.431 32.602 30.300 -0.216 0.000 1.243 481 R HN 0.394 nan 8.270 nan 0.000 0.464 482 Y N 0.234 120.565 120.300 0.051 0.000 2.352 482 Y HA 0.482 5.035 4.550 0.004 0.000 0.326 482 Y C 0.866 176.827 175.900 0.101 0.000 1.166 482 Y CA -0.793 57.391 58.100 0.140 0.000 1.182 482 Y CB 1.496 40.141 38.460 0.308 0.000 1.216 482 Y HN 0.635 nan 8.280 nan 0.000 0.474 483 A N 1.516 124.489 122.820 0.254 0.000 2.406 483 A HA 0.569 4.891 4.320 0.004 0.000 0.243 483 A C 0.405 177.887 177.584 -0.170 0.000 1.082 483 A CA 0.336 52.365 52.037 -0.014 0.000 0.786 483 A CB -0.224 18.765 19.000 -0.017 0.000 1.029 483 A HN 0.884 nan 8.150 nan 0.000 0.495 484 G N -0.531 108.044 108.800 -0.376 0.000 2.617 484 G HA2 0.588 4.550 3.960 0.004 0.000 0.306 484 G HA3 0.588 4.550 3.960 0.004 0.000 0.306 484 G C -1.481 173.149 174.900 -0.450 0.000 1.360 484 G CA -0.327 44.592 45.100 -0.302 0.000 0.983 484 G HN 0.552 nan 8.290 nan 0.000 0.496 485 Y N 0.807 121.130 120.300 0.039 0.000 2.338 485 Y HA 0.496 5.048 4.550 0.004 0.000 0.333 485 Y C 0.263 176.166 175.900 0.005 0.000 0.968 485 Y CA -1.166 56.951 58.100 0.029 0.000 1.123 485 Y CB 2.601 41.077 38.460 0.026 0.000 1.165 485 Y HN 0.437 nan 8.280 nan 0.000 0.452 486 K N 3.327 123.809 120.400 0.135 0.000 2.258 486 K HA 0.254 4.576 4.320 0.004 0.000 0.284 486 K C -0.478 176.164 176.600 0.071 0.000 1.051 486 K CA -0.302 56.030 56.287 0.075 0.000 0.923 486 K CB 0.597 33.125 32.500 0.047 0.000 1.046 486 K HN 0.500 nan 8.250 nan 0.000 0.474 487 Q N 4.590 124.419 119.800 0.049 0.000 2.260 487 Q HA 0.217 4.559 4.340 0.004 0.000 0.238 487 Q C -1.710 174.300 176.000 0.016 0.000 0.948 487 Q CA -2.070 53.750 55.803 0.028 0.000 0.895 487 Q CB 0.529 29.277 28.738 0.016 0.000 1.218 487 Q HN 0.454 nan 8.270 nan 0.000 0.470 488 P HA -0.185 nan 4.420 nan 0.000 0.216 488 P C 0.518 177.819 177.300 0.003 0.000 1.150 488 P CA 1.524 64.626 63.100 0.003 0.000 0.843 488 P CB 0.143 31.841 31.700 -0.004 0.000 0.787 489 D N -1.716 118.685 120.400 0.002 0.000 2.352 489 D HA 0.035 4.677 4.640 0.004 0.000 0.232 489 D C 1.432 177.735 176.300 0.005 0.000 1.055 489 D CA 0.770 54.771 54.000 0.001 0.000 0.891 489 D CB -1.036 39.763 40.800 -0.002 0.000 0.897 489 D HN 0.267 nan 8.370 nan 0.000 0.529 490 G N 0.048 108.853 108.800 0.009 0.000 2.205 490 G HA2 -0.316 3.646 3.960 0.004 0.000 0.261 490 G HA3 -0.316 3.646 3.960 0.004 0.000 0.261 490 G C 0.485 175.392 174.900 0.012 0.000 0.980 490 G CA 0.569 45.675 45.100 0.011 0.000 0.632 490 G HN 0.856 nan 8.290 nan 0.000 0.533 491 S N -0.242 115.464 115.700 0.010 0.000 2.600 491 S HA 0.640 5.113 4.470 0.004 0.000 0.265 491 S C 0.103 174.712 174.600 0.015 0.000 1.325 491 S CA 0.730 58.936 58.200 0.009 0.000 1.002 491 S CB 1.730 64.933 63.200 0.006 0.000 0.921 491 S HN 0.711 nan 8.310 nan 0.000 0.554 492 T N 1.998 116.558 114.554 0.009 0.000 2.841 492 T HA 0.520 4.873 4.350 0.004 0.000 0.283 492 T C -0.838 173.870 174.700 0.014 0.000 1.000 492 T CA -0.601 61.507 62.100 0.014 0.000 0.977 492 T CB 1.219 70.077 68.868 -0.016 0.000 0.979 492 T HN 0.587 nan 8.240 nan 0.000 0.446 493 L N 3.265 124.531 121.223 0.071 0.000 2.295 493 L HA 0.743 5.085 4.340 0.004 0.000 0.285 493 L C 0.707 177.637 176.870 0.100 0.000 1.035 493 L CA 1.116 56.009 54.840 0.089 0.000 0.806 493 L CB -0.033 42.109 42.059 0.138 0.000 1.214 493 L HN 1.020 nan 8.230 nan 0.000 0.426 494 G N 4.091 112.883 108.800 -0.014 0.000 2.542 494 G HA2 -0.236 3.727 3.960 0.004 0.000 0.235 494 G HA3 -0.236 3.727 3.960 0.004 0.000 0.235 494 G C -0.695 173.970 174.900 -0.391 0.000 1.286 494 G CA 0.015 45.068 45.100 -0.078 0.000 0.904 494 G HN 0.864 nan 8.290 nan 0.000 0.577 495 D N 1.570 121.840 120.400 -0.217 0.000 2.365 495 D HA 0.523 5.165 4.640 0.004 0.000 0.237 495 D C -0.855 175.368 176.300 -0.128 0.000 1.190 495 D CA -1.933 51.904 54.000 -0.272 0.000 0.867 495 D CB 1.291 42.233 40.800 0.237 0.000 1.050 495 D HN 0.007 nan 8.370 nan 0.000 0.491 496 P HA -0.064 nan 4.420 nan 0.000 0.220 496 P C 0.957 178.262 177.300 0.008 0.000 1.148 496 P CA 0.768 63.832 63.100 -0.060 0.000 0.803 496 P CB 0.218 31.885 31.700 -0.055 0.000 0.782 497 A N -0.191 122.657 122.820 0.047 0.000 2.070 497 A HA -0.157 4.166 4.320 0.004 0.000 0.220 497 A C 1.728 179.372 177.584 0.100 0.000 1.159 497 A CA 1.496 53.588 52.037 0.092 0.000 0.656 497 A CB -0.968 18.113 19.000 0.136 0.000 0.800 497 A HN 0.158 nan 8.150 nan 0.000 0.453 498 N N -0.510 118.239 118.700 0.081 0.000 2.214 498 N HA 0.139 4.881 4.740 0.004 0.000 0.214 498 N C 1.149 176.686 175.510 0.045 0.000 1.132 498 N CA 0.243 53.347 53.050 0.089 0.000 0.856 498 N CB 0.583 39.129 38.487 0.097 0.000 1.020 498 N HN 0.211 nan 8.380 nan 0.000 0.509 499 V N 1.004 120.926 119.914 0.014 0.000 2.287 499 V HA -0.264 3.858 4.120 0.004 0.000 0.248 499 V C 2.581 178.659 176.094 -0.027 0.000 1.053 499 V CA 1.795 64.083 62.300 -0.021 0.000 1.027 499 V CB -0.366 31.457 31.823 -0.001 0.000 0.646 499 V HN 0.372 nan 8.190 nan 0.000 0.447 500 Q N -1.038 118.758 119.800 -0.007 0.000 2.050 500 Q HA -0.234 4.108 4.340 0.004 0.000 0.202 500 Q C 2.201 178.066 176.000 -0.224 0.000 0.980 500 Q CA 2.214 57.965 55.803 -0.086 0.000 0.840 500 Q CB -0.202 28.521 28.738 -0.024 0.000 0.898 500 Q HN 0.639 nan 8.270 nan 0.000 0.424 501 F N 0.854 120.595 119.950 -0.349 0.000 2.171 501 F HA -0.187 4.342 4.527 0.004 0.000 0.300 501 F C 2.137 177.779 175.800 -0.263 0.000 1.090 501 F CA 1.819 59.560 58.000 -0.432 0.000 1.293 501 F CB -0.359 38.477 39.000 -0.274 0.000 1.013 501 F HN 0.019 nan 8.300 nan 0.000 0.486 502 T N 0.209 114.691 114.554 -0.120 0.000 2.720 502 T HA -0.219 4.133 4.350 0.004 0.000 0.268 502 T C 1.693 176.309 174.700 -0.141 0.000 1.037 502 T CA 1.877 63.879 62.100 -0.163 0.000 1.144 502 T CB -0.363 68.414 68.868 -0.151 0.000 0.864 502 T HN 0.424 nan 8.240 nan 0.000 0.444 503 E N 0.597 120.715 120.200 -0.136 0.000 2.077 503 E HA -0.064 4.289 4.350 0.004 0.000 0.193 503 E C 2.206 178.703 176.600 -0.172 0.000 0.989 503 E CA 0.890 57.229 56.400 -0.102 0.000 0.800 503 E CB -0.324 29.324 29.700 -0.087 0.000 0.746 503 E HN 0.486 nan 8.360 nan 0.000 0.452 504 I N 0.918 121.303 120.570 -0.308 0.000 2.127 504 I HA -0.368 3.804 4.170 0.004 0.000 0.241 504 I C 2.547 178.477 176.117 -0.312 0.000 1.075 504 I CA 0.921 62.029 61.300 -0.320 0.000 1.334 504 I CB -0.481 37.258 38.000 -0.434 0.000 1.040 504 I HN 0.264 nan 8.210 nan 0.000 0.405 505 C N 0.874 119.892 119.300 -0.470 0.000 2.413 505 C HA -0.183 4.280 4.460 0.004 0.000 0.277 505 C C 2.761 177.728 174.990 -0.038 0.000 1.228 505 C CA 0.733 59.536 59.018 -0.358 0.000 1.731 505 C CB -0.910 26.502 27.740 -0.546 0.000 2.042 505 C HN 0.435 nan 8.230 nan 0.000 0.468 506 I N 0.510 121.122 120.570 0.069 0.000 2.208 506 I HA -0.299 3.873 4.170 0.004 0.000 0.245 506 I C 2.772 178.892 176.117 0.004 0.000 1.097 506 I CA 1.887 63.258 61.300 0.117 0.000 1.363 506 I CB -0.607 37.461 38.000 0.115 0.000 1.051 506 I HN 0.501 nan 8.210 nan 0.000 0.413 507 Q N 0.407 120.172 119.800 -0.058 0.000 2.167 507 Q HA -0.229 4.114 4.340 0.004 0.000 0.202 507 Q C 1.896 177.833 176.000 -0.104 0.000 0.970 507 Q CA 1.140 56.888 55.803 -0.092 0.000 0.855 507 Q CB 0.125 28.786 28.738 -0.128 0.000 0.911 507 Q HN 0.430 nan 8.270 nan 0.000 0.438 508 Q N -0.996 118.741 119.800 -0.105 0.000 2.482 508 Q HA 0.081 4.424 4.340 0.004 0.000 0.209 508 Q C 0.949 176.903 176.000 -0.077 0.000 0.961 508 Q CA 1.003 56.741 55.803 -0.108 0.000 0.945 508 Q CB 0.961 29.616 28.738 -0.139 0.000 1.012 508 Q HN 0.622 nan 8.270 nan 0.000 0.515 509 G N -0.525 108.255 108.800 -0.033 0.000 2.192 509 G HA2 -0.205 3.757 3.960 0.004 0.000 0.193 509 G HA3 -0.205 3.757 3.960 0.004 0.000 0.193 509 G C -0.473 174.460 174.900 0.055 0.000 0.999 509 G CA -0.307 44.784 45.100 -0.015 0.000 0.659 509 G HN 0.282 nan 8.290 nan 0.000 0.503 510 W N 4.042 125.272 121.300 -0.117 0.000 2.322 510 W HA 0.574 5.236 4.660 0.004 0.000 0.328 510 W C 0.142 176.632 176.519 -0.050 0.000 1.395 510 W CA -0.513 56.780 57.345 -0.087 0.000 1.267 510 W CB 0.674 30.081 29.460 -0.090 0.000 1.259 510 W HN -0.072 nan 8.180 nan 0.000 0.560 511 K N 6.638 126.764 120.400 -0.455 0.000 2.250 511 K HA 0.404 4.727 4.320 0.004 0.000 0.280 511 K C -0.048 175.940 176.600 -1.020 0.000 1.098 511 K CA -0.274 55.695 56.287 -0.531 0.000 0.916 511 K CB 0.310 32.623 32.500 -0.312 0.000 1.209 511 K HN 0.485 nan 8.250 nan 0.000 0.461 512 A N 4.818 127.065 122.820 -0.954 0.000 2.409 512 A HA 0.315 4.638 4.320 0.004 0.000 0.267 512 A C -1.285 175.961 177.584 -0.565 0.000 1.127 512 A CA -1.003 50.380 52.037 -1.090 0.000 0.795 512 A CB 0.186 18.946 19.000 -0.399 0.000 1.061 512 A HN 0.376 nan 8.150 nan 0.000 0.502 513 P HA -0.059 nan 4.420 nan 0.000 0.223 513 P C -0.036 177.129 177.300 -0.225 0.000 1.151 513 P CA 0.385 63.366 63.100 -0.199 0.000 0.787 513 P CB 0.039 31.718 31.700 -0.034 0.000 0.788 514 R N -1.489 118.794 120.500 -0.362 0.000 3.267 514 R HA -0.098 4.245 4.340 0.004 0.000 0.254 514 R C 0.590 176.716 176.300 -0.291 0.000 0.993 514 R CA 0.291 55.947 56.100 -0.740 0.000 0.670 514 R CB -2.454 27.436 30.300 -0.683 0.000 1.125 514 R HN 0.357 nan 8.270 nan 0.000 0.434 515 G N -0.679 108.119 108.800 -0.003 0.000 2.932 515 G HA2 0.439 4.401 3.960 0.004 0.000 0.283 515 G HA3 0.439 4.401 3.960 0.004 0.000 0.283 515 G C 0.202 175.184 174.900 0.137 0.000 1.336 515 G CA -0.599 44.538 45.100 0.063 0.000 1.056 515 G HN 0.191 nan 8.290 nan 0.000 0.522 516 R N -1.531 118.975 120.500 0.010 0.000 2.193 516 R HA 0.190 4.532 4.340 0.004 0.000 0.213 516 R C -0.072 175.914 176.300 -0.524 0.000 1.055 516 R CA 0.814 56.780 56.100 -0.224 0.000 0.995 516 R CB -0.102 29.984 30.300 -0.356 0.000 0.893 516 R HN 0.343 nan 8.270 nan 0.000 0.459 517 F N 1.073 121.027 119.950 0.007 0.000 2.564 517 F HA 0.286 4.815 4.527 0.004 0.000 0.329 517 F C -1.082 174.736 175.800 0.030 0.000 1.458 517 F CA -1.153 56.629 58.000 -0.362 0.000 1.117 517 F CB 0.944 39.531 39.000 -0.688 0.000 1.383 517 F HN -0.195 nan 8.300 nan 0.000 0.571 518 D N 1.719 122.368 120.400 0.416 0.000 2.313 518 D HA 0.206 4.849 4.640 0.004 0.000 0.239 518 D C 0.161 176.803 176.300 0.571 0.000 1.142 518 D CA -0.043 54.258 54.000 0.502 0.000 0.847 518 D CB 2.372 43.517 40.800 0.574 0.000 1.082 518 D HN -0.033 nan 8.370 nan 0.000 0.480 519 V N 3.601 123.800 119.914 0.475 0.000 2.529 519 V HA -0.020 4.103 4.120 0.004 0.000 0.292 519 V C 0.996 177.172 176.094 0.137 0.000 1.028 519 V CA -0.221 62.223 62.300 0.240 0.000 1.074 519 V CB 0.161 32.069 31.823 0.141 0.000 0.958 519 V HN 0.349 nan 8.190 nan 0.000 0.481 520 L N 8.429 129.623 121.223 -0.049 0.000 2.467 520 L HA 0.292 4.634 4.340 0.004 0.000 0.270 520 L C -1.674 175.028 176.870 -0.280 0.000 1.205 520 L CA -1.288 53.377 54.840 -0.291 0.000 0.828 520 L CB 0.503 42.479 42.059 -0.139 0.000 1.101 520 L HN 0.486 nan 8.230 nan 0.000 0.479 521 P HA 0.175 nan 4.420 nan 0.000 0.276 521 P C -0.904 176.329 177.300 -0.113 0.000 1.244 521 P CA -0.485 62.433 63.100 -0.304 0.000 0.801 521 P CB 0.823 32.202 31.700 -0.536 0.000 1.006 522 L N 1.404 122.635 121.223 0.013 0.000 2.397 522 L HA 0.240 4.583 4.340 0.004 0.000 0.271 522 L C 0.517 177.441 176.870 0.091 0.000 1.148 522 L CA -0.641 54.266 54.840 0.111 0.000 0.825 522 L CB 0.222 42.398 42.059 0.195 0.000 1.117 522 L HN 0.247 nan 8.230 nan 0.000 0.456 523 L N 5.186 126.500 121.223 0.153 0.000 2.316 523 L HA 0.522 4.865 4.340 0.004 0.000 0.280 523 L C -0.801 176.046 176.870 -0.039 0.000 1.006 523 L CA -0.028 54.812 54.840 -0.000 0.000 0.836 523 L CB 1.004 43.075 42.059 0.021 0.000 1.221 523 L HN 0.364 nan 8.230 nan 0.000 0.418 524 L N 4.527 125.700 121.223 -0.084 0.000 2.362 524 L HA 0.588 4.931 4.340 0.004 0.000 0.275 524 L C -0.444 176.305 176.870 -0.203 0.000 0.998 524 L CA -0.582 54.222 54.840 -0.061 0.000 0.820 524 L CB 1.943 44.027 42.059 0.042 0.000 1.270 524 L HN 0.574 nan 8.230 nan 0.000 0.415 525 Q N 2.856 122.538 119.800 -0.197 0.000 2.333 525 Q HA 0.754 5.097 4.340 0.004 0.000 0.268 525 Q C -1.436 174.373 176.000 -0.318 0.000 1.007 525 Q CA -0.581 55.072 55.803 -0.251 0.000 0.810 525 Q CB 2.139 30.823 28.738 -0.090 0.000 1.264 525 Q HN 0.783 nan 8.270 nan 0.000 0.452 526 A N 4.179 126.737 122.820 -0.436 0.000 2.342 526 A HA 0.505 4.828 4.320 0.004 0.000 0.323 526 A C -0.145 176.932 177.584 -0.845 0.000 1.125 526 A CA -0.526 50.967 52.037 -0.908 0.000 0.785 526 A CB 0.809 19.527 19.000 -0.471 0.000 1.221 526 A HN 0.998 nan 8.150 nan 0.000 0.463 527 N N 0.573 118.483 118.700 -1.317 0.000 2.714 527 N HA -0.210 4.532 4.740 0.004 0.000 0.250 527 N C 1.009 176.419 175.510 -0.167 0.000 1.117 527 N CA 2.564 55.371 53.050 -0.406 0.000 0.719 527 N CB -1.165 37.246 38.487 -0.128 0.000 1.081 527 N HN 2.157 nan 8.380 nan 0.000 0.557 528 G N -1.589 107.082 108.800 -0.215 0.000 2.189 528 G HA2 -0.372 3.590 3.960 0.004 0.000 0.267 528 G HA3 -0.372 3.590 3.960 0.004 0.000 0.267 528 G C 0.288 175.153 174.900 -0.058 0.000 0.975 528 G CA 0.517 45.545 45.100 -0.120 0.000 0.644 528 G HN 0.539 nan 8.290 nan 0.000 0.537 529 N N 1.355 119.986 118.700 -0.116 0.000 2.399 529 N HA 0.253 4.995 4.740 0.004 0.000 0.250 529 N C 0.017 175.447 175.510 -0.132 0.000 1.272 529 N CA -0.135 52.868 53.050 -0.079 0.000 0.928 529 N CB 0.309 38.740 38.487 -0.093 0.000 1.158 529 N HN 0.206 nan 8.380 nan 0.000 0.463 530 D N 1.306 121.642 120.400 -0.106 0.000 2.472 530 D HA 0.084 4.727 4.640 0.004 0.000 0.237 530 D C -1.798 174.229 176.300 -0.454 0.000 1.141 530 D CA -0.310 53.492 54.000 -0.331 0.000 0.875 530 D CB 0.080 40.859 40.800 -0.034 0.000 1.192 530 D HN 0.297 nan 8.370 nan 0.000 0.450 531 P HA 0.208 nan 4.420 nan 0.000 0.276 531 P C -0.698 176.331 177.300 -0.451 0.000 1.252 531 P CA -0.396 62.267 63.100 -0.729 0.000 0.802 531 P CB 1.246 32.082 31.700 -1.440 0.000 1.035 532 E N 0.395 120.384 120.200 -0.351 0.000 2.256 532 E HA 0.461 4.814 4.350 0.004 0.000 0.267 532 E C -0.607 175.660 176.600 -0.555 0.000 0.892 532 E CA -0.973 55.182 56.400 -0.410 0.000 0.775 532 E CB 1.741 31.210 29.700 -0.386 0.000 1.207 532 E HN 0.343 nan 8.360 nan 0.000 0.420 533 L N 2.671 123.478 121.223 -0.693 0.000 2.326 533 L HA 0.460 4.803 4.340 0.004 0.000 0.278 533 L C -0.934 175.299 176.870 -1.062 0.000 1.092 533 L CA -0.197 54.270 54.840 -0.622 0.000 0.810 533 L CB 0.269 42.097 42.059 -0.384 0.000 1.153 533 L HN 0.449 nan 8.230 nan 0.000 0.439 534 F N 0.876 120.592 119.950 -0.390 0.000 2.591 534 F HA 0.323 4.853 4.527 0.004 0.000 0.309 534 F C -0.119 175.454 175.800 -0.379 0.000 1.098 534 F CA -0.674 56.940 58.000 -0.643 0.000 0.937 534 F CB 1.761 39.937 39.000 -1.374 0.000 1.250 534 F HN 0.344 nan 8.300 nan 0.000 0.447 535 Q N 3.769 123.522 119.800 -0.079 0.000 2.303 535 Q HA 0.501 4.844 4.340 0.004 0.000 0.257 535 Q C -0.577 175.591 176.000 0.281 0.000 0.941 535 Q CA -0.563 55.303 55.803 0.105 0.000 0.931 535 Q CB 0.997 29.825 28.738 0.150 0.000 1.215 535 Q HN 0.699 nan 8.270 nan 0.000 0.437 536 I N 6.556 127.307 120.570 0.302 0.000 2.752 536 I HA 0.005 4.177 4.170 0.004 0.000 0.289 536 I C -1.915 174.337 176.117 0.225 0.000 1.197 536 I CA -1.585 59.902 61.300 0.311 0.000 1.432 536 I CB 0.262 38.355 38.000 0.155 0.000 1.359 536 I HN 0.490 nan 8.210 nan 0.000 0.571 537 P HA 0.032 nan 4.420 nan 0.000 0.262 537 P C -2.014 175.350 177.300 0.106 0.000 1.199 537 P CA -0.849 62.336 63.100 0.141 0.000 0.763 537 P CB 0.104 31.861 31.700 0.095 0.000 0.790 538 P HA -0.210 nan 4.420 nan 0.000 0.217 538 P C 1.290 178.634 177.300 0.073 0.000 1.148 538 P CA 1.355 64.513 63.100 0.096 0.000 0.828 538 P CB -0.198 31.562 31.700 0.100 0.000 0.783 539 E N -0.606 119.632 120.200 0.062 0.000 2.409 539 E HA -0.111 4.241 4.350 0.004 0.000 0.198 539 E C 1.241 177.864 176.600 0.038 0.000 1.024 539 E CA 0.864 57.292 56.400 0.046 0.000 0.861 539 E CB -0.763 28.960 29.700 0.039 0.000 0.788 539 E HN 0.218 nan 8.360 nan 0.000 0.521 540 L N 0.894 122.142 121.223 0.041 0.000 2.529 540 L HA 0.095 4.437 4.340 0.004 0.000 0.223 540 L C 0.615 177.508 176.870 0.038 0.000 1.113 540 L CA 0.350 55.209 54.840 0.032 0.000 0.861 540 L CB 0.542 42.612 42.059 0.019 0.000 1.012 540 L HN -0.105 nan 8.230 nan 0.000 0.461 541 V N 1.703 121.644 119.914 0.046 0.000 2.284 541 V HA 0.180 4.303 4.120 0.004 0.000 0.260 541 V C 0.040 176.171 176.094 0.060 0.000 1.084 541 V CA -0.770 61.558 62.300 0.048 0.000 0.894 541 V CB 0.901 32.753 31.823 0.048 0.000 1.119 541 V HN -0.004 nan 8.190 nan 0.000 0.484 542 L N 5.654 126.913 121.223 0.061 0.000 2.410 542 L HA 0.410 4.752 4.340 0.004 0.000 0.273 542 L C 0.204 177.109 176.870 0.059 0.000 1.144 542 L CA 0.738 55.604 54.840 0.043 0.000 0.863 542 L CB 0.330 42.406 42.059 0.029 0.000 1.140 542 L HN 0.650 nan 8.230 nan 0.000 0.463 543 E N 3.271 123.486 120.200 0.026 0.000 2.336 543 E HA 0.614 4.966 4.350 0.004 0.000 0.267 543 E C -1.456 175.093 176.600 -0.084 0.000 0.906 543 E CA -1.023 55.390 56.400 0.021 0.000 0.781 543 E CB 2.446 32.195 29.700 0.082 0.000 1.261 543 E HN 0.362 nan 8.360 nan 0.000 0.436 544 V N 2.731 122.570 119.914 -0.126 0.000 2.407 544 V HA 0.313 4.436 4.120 0.004 0.000 0.291 544 V C -2.440 173.633 176.094 -0.036 0.000 1.018 544 V CA -2.123 60.062 62.300 -0.192 0.000 0.842 544 V CB 1.252 32.748 31.823 -0.545 0.000 0.996 544 V HN 0.533 nan 8.190 nan 0.000 0.426 545 P HA 0.271 nan 4.420 nan 0.000 0.271 545 P C -0.674 176.681 177.300 0.092 0.000 1.216 545 P CA -0.171 62.941 63.100 0.021 0.000 0.771 545 P CB 0.520 32.230 31.700 0.016 0.000 0.864 546 I N 4.403 125.074 120.570 0.169 0.000 2.342 546 I HA 0.351 4.523 4.170 0.004 0.000 0.291 546 I C 1.026 177.356 176.117 0.356 0.000 1.010 546 I CA -0.338 61.135 61.300 0.288 0.000 1.308 546 I CB 0.300 38.561 38.000 0.436 0.000 1.400 546 I HN 0.456 nan 8.210 nan 0.000 0.488 547 R N 5.313 125.986 120.500 0.287 0.000 2.867 547 R HA 0.517 4.859 4.340 0.004 0.000 0.268 547 R C -1.259 175.117 176.300 0.126 0.000 1.014 547 R CA -0.687 55.595 56.100 0.303 0.000 0.946 547 R CB 2.117 32.560 30.300 0.238 0.000 1.208 547 R HN 0.595 nan 8.270 nan 0.000 0.477 548 H N 1.704 120.704 119.070 -0.118 0.000 2.492 548 H HA 0.312 4.871 4.556 0.004 0.000 0.345 548 H C -1.748 173.308 175.328 -0.453 0.000 1.136 548 H CA -2.030 53.770 56.048 -0.415 0.000 1.202 548 H CB 2.480 31.898 29.762 -0.574 0.000 1.524 548 H HN 0.329 nan 8.280 nan 0.000 0.506 549 P HA -0.082 nan 4.420 nan 0.000 0.218 549 P C 0.379 177.402 177.300 -0.460 0.000 1.149 549 P CA 1.318 63.770 63.100 -1.079 0.000 0.817 549 P CB 0.719 31.595 31.700 -1.373 0.000 0.785 550 K N -2.079 118.158 120.400 -0.271 0.000 2.350 550 K HA 0.150 4.473 4.320 0.004 0.000 0.196 550 K C 0.257 176.731 176.600 -0.210 0.000 1.084 550 K CA 0.124 56.249 56.287 -0.270 0.000 0.967 550 K CB 0.139 32.380 32.500 -0.431 0.000 0.950 550 K HN 0.005 nan 8.250 nan 0.000 0.512 551 F N 2.356 122.192 119.950 -0.190 0.000 2.375 551 F HA 0.121 4.650 4.527 0.004 0.000 0.362 551 F C 1.026 176.519 175.800 -0.512 0.000 1.129 551 F CA -1.632 56.001 58.000 -0.611 0.000 1.154 551 F CB 0.859 39.055 39.000 -1.340 0.000 1.205 551 F HN -0.033 nan 8.300 nan 0.000 0.513 552 D N 3.536 123.873 120.400 -0.105 0.000 2.264 552 D HA -0.158 4.485 4.640 0.004 0.000 0.208 552 D C 1.973 178.306 176.300 0.055 0.000 0.966 552 D CA 1.002 55.004 54.000 0.004 0.000 0.864 552 D CB 0.027 40.872 40.800 0.075 0.000 0.933 552 D HN 0.635 nan 8.370 nan 0.000 0.499 553 W N -0.707 120.695 121.300 0.170 0.000 2.800 553 W HA -0.008 4.655 4.660 0.004 0.000 0.249 553 W C 1.190 177.779 176.519 0.116 0.000 1.294 553 W CA -0.456 56.946 57.345 0.095 0.000 1.402 553 W CB -1.218 28.250 29.460 0.014 0.000 1.126 553 W HN -0.087 nan 8.180 nan 0.000 0.652 554 F N 3.874 123.674 119.950 -0.251 0.000 2.171 554 F HA -0.224 4.305 4.527 0.004 0.000 0.300 554 F C 2.691 178.548 175.800 0.094 0.000 1.090 554 F CA 2.963 60.897 58.000 -0.110 0.000 1.293 554 F CB -0.212 38.639 39.000 -0.248 0.000 1.013 554 F HN -0.127 nan 8.300 nan 0.000 0.486 555 K N -0.609 119.947 120.400 0.260 0.000 2.209 555 K HA -0.171 4.151 4.320 0.004 0.000 0.204 555 K C 1.084 177.754 176.600 0.117 0.000 1.048 555 K CA 1.900 58.303 56.287 0.194 0.000 0.940 555 K CB -0.569 32.028 32.500 0.161 0.000 0.729 555 K HN 0.227 nan 8.250 nan 0.000 0.451 556 D N 1.193 121.667 120.400 0.123 0.000 2.349 556 D HA 0.020 4.662 4.640 0.004 0.000 0.224 556 D C 1.733 178.062 176.300 0.048 0.000 1.029 556 D CA 0.367 54.422 54.000 0.092 0.000 0.879 556 D CB 0.145 41.011 40.800 0.111 0.000 0.906 556 D HN 0.271 nan 8.370 nan 0.000 0.528 557 L N 0.171 121.390 121.223 -0.006 0.000 2.265 557 L HA -0.051 4.291 4.340 0.004 0.000 0.215 557 L C 1.699 178.564 176.870 -0.008 0.000 1.117 557 L CA 0.986 55.782 54.840 -0.073 0.000 0.782 557 L CB -0.470 41.426 42.059 -0.272 0.000 0.914 557 L HN 0.131 nan 8.230 nan 0.000 0.441 558 G N 0.244 109.060 108.800 0.027 0.000 2.137 558 G HA2 -0.260 3.703 3.960 0.004 0.000 0.237 558 G HA3 -0.260 3.703 3.960 0.004 0.000 0.237 558 G C 0.098 175.057 174.900 0.099 0.000 1.002 558 G CA -0.212 44.938 45.100 0.083 0.000 0.702 558 G HN 0.212 nan 8.290 nan 0.000 0.515 559 L N -0.158 121.070 121.223 0.009 0.000 2.395 559 L HA 0.691 5.034 4.340 0.004 0.000 0.269 559 L C 0.738 177.505 176.870 -0.172 0.000 1.133 559 L CA -0.184 54.603 54.840 -0.089 0.000 0.812 559 L CB 1.252 43.209 42.059 -0.171 0.000 1.125 559 L HN 0.497 nan 8.230 nan 0.000 0.452 560 K N 1.233 121.348 120.400 -0.475 0.000 2.555 560 K HA 0.534 4.856 4.320 0.004 0.000 0.279 560 K C -1.841 174.768 176.600 0.015 0.000 0.986 560 K CA -1.062 55.088 56.287 -0.227 0.000 0.880 560 K CB 2.292 34.591 32.500 -0.334 0.000 1.474 560 K HN 0.556 nan 8.250 nan 0.000 0.433 561 W N 1.831 123.128 121.300 -0.006 0.000 3.042 561 W HA 0.388 5.051 4.660 0.004 0.000 0.342 561 W C -1.320 175.287 176.519 0.147 0.000 1.240 561 W CA -0.881 56.527 57.345 0.104 0.000 1.166 561 W CB 1.795 31.220 29.460 -0.058 0.000 1.469 561 W HN 0.714 nan 8.180 nan 0.000 0.579 562 Y N 0.088 120.298 120.300 -0.150 0.000 2.335 562 Y HA 0.599 5.152 4.550 0.004 0.000 0.323 562 Y C 0.942 177.057 175.900 0.357 0.000 1.224 562 Y CA -0.260 57.838 58.100 -0.004 0.000 1.241 562 Y CB 0.434 38.752 38.460 -0.237 0.000 1.235 562 Y HN 0.434 nan 8.280 nan 0.000 0.492 563 G N 1.235 110.274 108.800 0.398 0.000 2.551 563 G HA2 -0.007 3.955 3.960 0.004 0.000 0.216 563 G HA3 -0.007 3.955 3.960 0.004 0.000 0.216 563 G C -0.298 174.950 174.900 0.579 0.000 1.137 563 G CA 0.111 45.495 45.100 0.473 0.000 0.798 563 G HN 0.533 nan 8.290 nan 0.000 0.536 564 L N 2.478 124.001 121.223 0.500 0.000 2.283 564 L HA 0.497 4.840 4.340 0.004 0.000 0.281 564 L C -2.396 174.623 176.870 0.249 0.000 1.033 564 L CA -2.725 52.297 54.840 0.304 0.000 0.848 564 L CB 1.730 43.907 42.059 0.196 0.000 1.226 564 L HN -0.185 nan 8.230 nan 0.000 0.429 565 P HA 0.394 nan 4.420 nan 0.000 0.293 565 P C -1.384 175.828 177.300 -0.148 0.000 1.313 565 P CA -0.370 62.605 63.100 -0.208 0.000 0.787 565 P CB 1.543 32.703 31.700 -0.901 0.000 0.910 566 A N 4.156 126.886 122.820 -0.151 0.000 2.745 566 A HA 0.387 4.709 4.320 0.004 0.000 0.301 566 A C -0.453 176.899 177.584 -0.386 0.000 1.188 566 A CA -0.620 51.274 52.037 -0.237 0.000 0.746 566 A CB 0.610 19.500 19.000 -0.183 0.000 1.207 566 A HN 0.293 nan 8.150 nan 0.000 0.432 567 V N 2.794 122.309 119.914 -0.666 0.000 2.521 567 V HA 0.229 4.351 4.120 0.004 0.000 0.286 567 V C 1.269 176.911 176.094 -0.753 0.000 1.034 567 V CA 1.264 63.096 62.300 -0.781 0.000 1.045 567 V CB 1.076 32.258 31.823 -1.069 0.000 0.974 567 V HN 1.078 nan 8.190 nan 0.000 0.480 568 S N 1.917 117.369 115.700 -0.414 0.000 2.701 568 S HA 0.069 4.541 4.470 0.004 0.000 0.242 568 S C 0.796 175.297 174.600 -0.164 0.000 1.025 568 S CA -0.072 57.969 58.200 -0.266 0.000 1.016 568 S CB -0.101 62.988 63.200 -0.184 0.000 0.977 568 S HN 0.817 nan 8.310 nan 0.000 0.546 569 N N 1.004 119.591 118.700 -0.188 0.000 2.187 569 N HA 0.289 5.031 4.740 0.004 0.000 0.212 569 N C -0.026 175.384 175.510 -0.166 0.000 1.152 569 N CA -0.312 52.632 53.050 -0.178 0.000 0.872 569 N CB -0.220 38.134 38.487 -0.221 0.000 1.025 569 N HN 0.370 nan 8.380 nan 0.000 0.514 570 M N 0.633 120.195 119.600 -0.063 0.000 2.359 570 M HA 0.340 4.822 4.480 0.004 0.000 0.322 570 M C -0.473 175.918 176.300 0.152 0.000 1.166 570 M CA -0.822 54.518 55.300 0.067 0.000 1.067 570 M CB 2.157 34.884 32.600 0.213 0.000 1.523 570 M HN 0.034 nan 8.290 nan 0.000 0.467 571 L N 2.880 124.204 121.223 0.169 0.000 2.296 571 L HA 0.507 4.849 4.340 0.004 0.000 0.286 571 L C -1.374 175.639 176.870 0.239 0.000 1.023 571 L CA -0.924 54.016 54.840 0.167 0.000 0.812 571 L CB 1.181 43.279 42.059 0.066 0.000 1.223 571 L HN 0.568 nan 8.230 nan 0.000 0.421 572 L N 5.229 126.599 121.223 0.244 0.000 2.265 572 L HA 0.421 4.763 4.340 0.004 0.000 0.289 572 L C -0.391 176.529 176.870 0.082 0.000 1.033 572 L CA 0.210 55.108 54.840 0.097 0.000 0.814 572 L CB 1.263 43.390 42.059 0.113 0.000 1.203 572 L HN 0.687 nan 8.230 nan 0.000 0.423 573 E N 5.931 126.102 120.200 -0.048 0.000 2.134 573 E HA 0.484 4.837 4.350 0.004 0.000 0.278 573 E C -1.403 175.125 176.600 -0.119 0.000 0.959 573 E CA -0.483 55.889 56.400 -0.046 0.000 0.783 573 E CB 0.910 30.578 29.700 -0.053 0.000 1.095 573 E HN 0.718 nan 8.360 nan 0.000 0.399 574 I N 3.705 124.202 120.570 -0.121 0.000 2.468 574 I HA 0.307 4.479 4.170 0.004 0.000 0.285 574 I C 0.675 176.535 176.117 -0.428 0.000 1.039 574 I CA -0.637 60.437 61.300 -0.378 0.000 1.074 574 I CB 1.964 39.717 38.000 -0.412 0.000 1.228 574 I HN 0.882 nan 8.210 nan 0.000 0.436 575 G N 4.175 112.702 108.800 -0.456 0.000 2.283 575 G HA2 -0.134 3.829 3.960 0.004 0.000 0.280 575 G HA3 -0.134 3.829 3.960 0.004 0.000 0.280 575 G C 1.016 175.952 174.900 0.060 0.000 1.029 575 G CA 0.675 45.718 45.100 -0.094 0.000 0.840 575 G HN 1.564 nan 8.290 nan 0.000 0.505 576 G N -2.067 106.725 108.800 -0.014 0.000 2.199 576 G HA2 -0.236 3.726 3.960 0.004 0.000 0.254 576 G HA3 -0.236 3.726 3.960 0.004 0.000 0.254 576 G C 0.488 175.353 174.900 -0.059 0.000 0.982 576 G CA 0.586 45.689 45.100 0.005 0.000 0.632 576 G HN 1.348 nan 8.290 nan 0.000 0.529 577 L N 0.606 121.743 121.223 -0.144 0.000 2.375 577 L HA 0.588 4.930 4.340 0.004 0.000 0.271 577 L C 0.321 176.993 176.870 -0.330 0.000 1.107 577 L CA -0.492 54.161 54.840 -0.311 0.000 0.806 577 L CB 1.091 42.863 42.059 -0.479 0.000 1.146 577 L HN 0.150 nan 8.230 nan 0.000 0.447 578 E N 2.634 122.570 120.200 -0.440 0.000 2.155 578 E HA 0.327 4.680 4.350 0.004 0.000 0.264 578 E C -1.441 174.903 176.600 -0.426 0.000 0.886 578 E CA -0.339 55.883 56.400 -0.296 0.000 0.752 578 E CB 1.434 31.040 29.700 -0.156 0.000 1.133 578 E HN 0.296 nan 8.360 nan 0.000 0.414 579 F N 2.089 122.018 119.950 -0.034 0.000 2.309 579 F HA 0.082 4.611 4.527 0.004 0.000 0.366 579 F C 1.539 177.374 175.800 0.058 0.000 1.104 579 F CA -0.441 57.561 58.000 0.003 0.000 1.179 579 F CB 0.927 39.914 39.000 -0.022 0.000 1.437 579 F HN 0.415 nan 8.300 nan 0.000 0.528 580 S N 1.121 116.920 115.700 0.165 0.000 2.515 580 S HA 0.245 4.717 4.470 0.004 0.000 0.231 580 S C 0.769 175.472 174.600 0.171 0.000 0.987 580 S CA 0.242 58.520 58.200 0.130 0.000 0.936 580 S CB 0.055 63.303 63.200 0.080 0.000 0.766 580 S HN 0.466 nan 8.310 nan 0.000 0.528 581 A N 0.905 123.886 122.820 0.269 0.000 2.410 581 A HA 0.592 4.915 4.320 0.004 0.000 0.289 581 A C -0.167 177.649 177.584 0.386 0.000 1.200 581 A CA -0.615 51.614 52.037 0.321 0.000 0.751 581 A CB 0.328 19.552 19.000 0.372 0.000 1.161 581 A HN 1.025 nan 8.150 nan 0.000 0.459 582 C N 0.721 120.191 119.300 0.283 0.000 3.235 582 C HA 0.471 4.933 4.460 0.004 0.000 0.198 582 C C -2.870 172.238 174.990 0.197 0.000 1.527 582 C CA -1.747 57.412 59.018 0.236 0.000 1.167 582 C CB -0.278 27.638 27.740 0.294 0.000 1.938 582 C HN 0.549 nan 8.230 nan 0.000 0.593 583 P HA 0.288 nan 4.420 nan 0.000 0.264 583 P C -0.543 176.761 177.300 0.007 0.000 1.193 583 P CA 1.017 64.063 63.100 -0.090 0.000 0.763 583 P CB 0.358 31.970 31.700 -0.146 0.000 0.810 584 F N 0.005 119.879 119.950 -0.128 0.000 2.603 584 F HA 0.807 5.336 4.527 0.004 0.000 0.317 584 F C -0.627 175.105 175.800 -0.114 0.000 1.066 584 F CA -1.280 56.667 58.000 -0.089 0.000 0.941 584 F CB 1.559 40.388 39.000 -0.285 0.000 1.291 584 F HN 0.394 nan 8.300 nan 0.000 0.472 585 S N -0.071 115.756 115.700 0.212 0.000 2.556 585 S HA 0.921 5.394 4.470 0.004 0.000 0.271 585 S C -0.746 173.831 174.600 -0.039 0.000 1.135 585 S CA -0.176 58.069 58.200 0.076 0.000 0.858 585 S CB 1.435 64.756 63.200 0.201 0.000 1.114 585 S HN 1.474 nan 8.310 nan 0.000 0.468 586 G N 0.078 108.805 108.800 -0.122 0.000 3.382 586 G HA2 0.747 4.710 3.960 0.004 0.000 0.183 586 G HA3 0.747 4.710 3.960 0.004 0.000 0.183 586 G C -1.407 173.504 174.900 0.019 0.000 1.246 586 G CA -0.276 44.677 45.100 -0.246 0.000 0.828 586 G HN 1.138 nan 8.290 nan 0.000 0.728 587 W N -1.681 119.624 121.300 0.008 0.000 3.062 587 W HA 0.788 5.450 4.660 0.004 0.000 0.336 587 W C -1.524 174.992 176.519 -0.004 0.000 1.224 587 W CA -2.117 55.245 57.345 0.029 0.000 1.159 587 W CB 0.474 29.999 29.460 0.109 0.000 1.454 587 W HN 0.429 nan 8.180 nan 0.000 0.569 588 Y N 2.525 123.019 120.300 0.324 0.000 2.336 588 Y HA 0.237 4.789 4.550 0.004 0.000 0.331 588 Y C 1.019 176.989 175.900 0.116 0.000 1.211 588 Y CA -0.572 57.594 58.100 0.109 0.000 1.346 588 Y CB 1.171 39.588 38.460 -0.072 0.000 1.271 588 Y HN 0.383 nan 8.280 nan 0.000 0.538 589 M N 2.687 122.437 119.600 0.250 0.000 2.188 589 M HA 0.281 4.763 4.480 0.004 0.000 0.357 589 M C 1.130 177.430 176.300 0.001 0.000 1.204 589 M CA 0.095 55.473 55.300 0.130 0.000 1.095 589 M CB 1.111 33.766 32.600 0.092 0.000 1.604 589 M HN 0.905 nan 8.290 nan 0.000 0.464 590 G N 1.498 110.256 108.800 -0.070 0.000 2.442 590 G HA2 -0.255 3.707 3.960 0.004 0.000 0.219 590 G HA3 -0.255 3.707 3.960 0.004 0.000 0.219 590 G C 1.183 175.928 174.900 -0.258 0.000 1.141 590 G CA 1.516 46.482 45.100 -0.223 0.000 0.763 590 G HN 0.887 nan 8.290 nan 0.000 0.554 591 T N -0.727 113.721 114.554 -0.176 0.000 2.803 591 T HA -0.118 4.235 4.350 0.004 0.000 0.269 591 T C 1.983 176.526 174.700 -0.262 0.000 1.052 591 T CA 1.688 63.643 62.100 -0.241 0.000 1.136 591 T CB -0.213 68.479 68.868 -0.293 0.000 0.864 591 T HN 0.526 nan 8.240 nan 0.000 0.467 592 E N 1.088 121.153 120.200 -0.224 0.000 2.085 592 E HA -0.115 4.238 4.350 0.004 0.000 0.194 592 E C 2.015 178.349 176.600 -0.443 0.000 0.994 592 E CA 1.330 57.603 56.400 -0.212 0.000 0.801 592 E CB -0.363 29.345 29.700 0.013 0.000 0.743 592 E HN 0.702 nan 8.360 nan 0.000 0.453 593 I N -0.036 120.088 120.570 -0.743 0.000 2.235 593 I HA -0.042 4.131 4.170 0.004 0.000 0.241 593 I C 2.560 178.106 176.117 -0.952 0.000 1.085 593 I CA 1.048 61.623 61.300 -1.208 0.000 1.378 593 I CB -0.494 36.605 38.000 -1.503 0.000 1.076 593 I HN 0.221 nan 8.210 nan 0.000 0.415 594 G N 0.362 108.816 108.800 -0.576 0.000 2.403 594 G HA2 -0.073 3.889 3.960 0.004 0.000 0.216 594 G HA3 -0.073 3.889 3.960 0.004 0.000 0.216 594 G C 1.618 176.443 174.900 -0.125 0.000 1.154 594 G CA 0.700 45.650 45.100 -0.251 0.000 0.784 594 G HN 0.204 nan 8.290 nan 0.000 0.538 595 V N 0.560 120.360 119.914 -0.191 0.000 2.326 595 V HA 0.038 4.160 4.120 0.004 0.000 0.238 595 V C 2.825 178.850 176.094 -0.115 0.000 1.038 595 V CA 1.068 63.288 62.300 -0.133 0.000 1.032 595 V CB -0.325 31.394 31.823 -0.174 0.000 0.675 595 V HN 0.128 nan 8.190 nan 0.000 0.467 596 R N 0.699 121.099 120.500 -0.167 0.000 2.051 596 R HA -0.041 4.301 4.340 0.004 0.000 0.225 596 R C 1.970 178.216 176.300 -0.090 0.000 1.155 596 R CA 1.552 57.578 56.100 -0.124 0.000 0.945 596 R CB -1.233 28.985 30.300 -0.137 0.000 0.840 596 R HN 0.472 nan 8.270 nan 0.000 0.432 597 D N 0.209 120.472 120.400 -0.228 0.000 2.117 597 D HA -0.148 4.494 4.640 0.004 0.000 0.197 597 D C 2.064 178.413 176.300 0.081 0.000 0.987 597 D CA 1.314 55.192 54.000 -0.203 0.000 0.829 597 D CB -0.238 40.049 40.800 -0.854 0.000 0.961 597 D HN 0.379 nan 8.370 nan 0.000 0.460 598 Y N -0.482 119.748 120.300 -0.116 0.000 2.347 598 Y HA -0.007 4.546 4.550 0.004 0.000 0.294 598 Y C 2.294 178.246 175.900 0.087 0.000 1.117 598 Y CA 0.157 58.272 58.100 0.026 0.000 1.184 598 Y CB 0.395 38.837 38.460 -0.031 0.000 1.047 598 Y HN 0.013 nan 8.280 nan 0.000 0.546 599 C N -0.789 118.622 119.300 0.185 0.000 3.065 599 C HA 0.155 4.617 4.460 0.004 0.000 0.285 599 C C 0.191 175.224 174.990 0.072 0.000 1.257 599 C CA -0.727 58.364 59.018 0.122 0.000 1.691 599 C CB -0.724 27.064 27.740 0.081 0.000 2.089 599 C HN 0.244 nan 8.230 nan 0.000 0.630 600 D N 1.692 122.126 120.400 0.056 0.000 2.525 600 D HA -0.024 4.619 4.640 0.004 0.000 0.235 600 D C 0.829 177.162 176.300 0.056 0.000 1.137 600 D CA 0.630 54.651 54.000 0.035 0.000 0.868 600 D CB 0.301 41.117 40.800 0.028 0.000 1.180 600 D HN 0.394 nan 8.370 nan 0.000 0.465 601 N N 0.067 118.789 118.700 0.036 0.000 2.223 601 N HA -0.126 4.616 4.740 0.004 0.000 0.185 601 N C 0.894 176.428 175.510 0.039 0.000 1.016 601 N CA 0.638 53.713 53.050 0.042 0.000 0.863 601 N CB 0.156 38.661 38.487 0.030 0.000 0.983 601 N HN 0.124 nan 8.380 nan 0.000 0.429 602 S N -0.208 115.513 115.700 0.034 0.000 2.605 602 S HA 0.206 4.678 4.470 0.004 0.000 0.217 602 S C 0.725 175.345 174.600 0.033 0.000 0.958 602 S CA 0.042 58.259 58.200 0.030 0.000 0.919 602 S CB 0.271 63.488 63.200 0.028 0.000 0.780 602 S HN 0.201 nan 8.310 nan 0.000 0.507 603 R N -0.317 120.216 120.500 0.055 0.000 2.769 603 R HA 0.367 4.710 4.340 0.004 0.000 0.117 603 R C 0.787 177.115 176.300 0.047 0.000 1.152 603 R CA -0.510 55.636 56.100 0.078 0.000 0.887 603 R CB -0.981 29.421 30.300 0.171 0.000 1.099 603 R HN 0.164 nan 8.270 nan 0.000 0.398 604 Y N 1.677 122.096 120.300 0.197 0.000 2.352 604 Y HA -0.064 4.489 4.550 0.004 0.000 0.292 604 Y C 0.761 176.730 175.900 0.116 0.000 1.136 604 Y CA 1.447 59.658 58.100 0.185 0.000 1.227 604 Y CB -0.150 38.489 38.460 0.299 0.000 0.991 604 Y HN 0.545 nan 8.280 nan 0.000 0.545 605 N N 0.834 119.671 118.700 0.228 0.000 2.696 605 N HA -0.214 4.528 4.740 0.004 0.000 0.256 605 N C 0.434 176.027 175.510 0.139 0.000 1.031 605 N CA 0.397 53.535 53.050 0.146 0.000 0.730 605 N CB -1.048 37.496 38.487 0.094 0.000 0.894 605 N HN 0.634 nan 8.380 nan 0.000 0.544 606 I N -2.702 117.957 120.570 0.148 0.000 3.883 606 I HA 0.063 4.235 4.170 0.004 0.000 0.326 606 I C 1.877 178.064 176.117 0.116 0.000 1.283 606 I CA -0.352 61.006 61.300 0.097 0.000 1.161 606 I CB -0.052 37.962 38.000 0.023 0.000 1.012 606 I HN 0.177 nan 8.210 nan 0.000 0.421 607 L N 1.357 122.676 121.223 0.159 0.000 2.021 607 L HA -0.228 4.114 4.340 0.004 0.000 0.215 607 L C 2.730 179.779 176.870 0.299 0.000 1.074 607 L CA 1.915 56.889 54.840 0.222 0.000 0.760 607 L CB -0.590 41.585 42.059 0.193 0.000 0.889 607 L HN 0.382 nan 8.230 nan 0.000 0.433 608 E N -0.423 119.928 120.200 0.251 0.000 2.031 608 E HA -0.288 4.065 4.350 0.004 0.000 0.193 608 E C 2.065 178.663 176.600 -0.004 0.000 0.994 608 E CA 1.457 57.937 56.400 0.133 0.000 0.800 608 E CB -0.096 29.645 29.700 0.068 0.000 0.752 608 E HN 0.493 nan 8.360 nan 0.000 0.447 609 E N 0.732 120.928 120.200 -0.006 0.000 2.058 609 E HA -0.181 4.171 4.350 0.004 0.000 0.194 609 E C 2.185 178.721 176.600 -0.108 0.000 0.997 609 E CA 1.264 57.620 56.400 -0.074 0.000 0.801 609 E CB 0.150 29.816 29.700 -0.057 0.000 0.746 609 E HN 0.011 nan 8.360 nan 0.000 0.450 610 V N 1.308 121.216 119.914 -0.011 0.000 2.261 610 V HA -0.286 3.836 4.120 0.004 0.000 0.246 610 V C 2.514 178.607 176.094 -0.001 0.000 1.047 610 V CA 1.929 64.262 62.300 0.055 0.000 1.015 610 V CB -0.914 31.046 31.823 0.229 0.000 0.642 610 V HN 0.475 nan 8.190 nan 0.000 0.446 611 A N -0.630 122.236 122.820 0.076 0.000 1.940 611 A HA -0.252 4.071 4.320 0.004 0.000 0.219 611 A C 2.300 179.783 177.584 -0.169 0.000 1.176 611 A CA 1.965 54.027 52.037 0.042 0.000 0.631 611 A CB -0.471 18.667 19.000 0.230 0.000 0.814 611 A HN 0.534 nan 8.150 nan 0.000 0.446 612 K N -0.315 119.944 120.400 -0.235 0.000 2.032 612 K HA -0.154 4.168 4.320 0.004 0.000 0.209 612 K C 1.926 178.295 176.600 -0.385 0.000 1.048 612 K CA 1.533 57.645 56.287 -0.292 0.000 0.927 612 K CB -0.155 32.189 32.500 -0.261 0.000 0.712 612 K HN 0.324 nan 8.250 nan 0.000 0.441 613 K N 0.316 120.380 120.400 -0.560 0.000 2.155 613 K HA -0.011 4.311 4.320 0.004 0.000 0.203 613 K C 1.886 177.897 176.600 -0.983 0.000 1.052 613 K CA 0.935 56.620 56.287 -1.004 0.000 0.948 613 K CB -0.035 31.413 32.500 -1.753 0.000 0.728 613 K HN 0.237 nan 8.250 nan 0.000 0.448 614 M N 0.615 119.856 119.600 -0.598 0.000 2.659 614 M HA -0.073 4.409 4.480 0.004 0.000 0.243 614 M C -0.311 175.876 176.300 -0.189 0.000 1.111 614 M CA 0.427 55.543 55.300 -0.307 0.000 1.070 614 M CB -0.338 32.200 32.600 -0.104 0.000 1.525 614 M HN 0.054 nan 8.290 nan 0.000 0.517 615 D N 1.404 121.666 120.400 -0.229 0.000 2.708 615 D HA -0.161 4.481 4.640 0.004 0.000 0.236 615 D C -0.810 175.431 176.300 -0.098 0.000 1.146 615 D CA 0.440 54.344 54.000 -0.160 0.000 0.662 615 D CB -0.861 39.864 40.800 -0.125 0.000 1.059 615 D HN 0.314 nan 8.370 nan 0.000 0.428 616 L N 0.004 121.171 121.223 -0.094 0.000 2.418 616 L HA 0.267 4.609 4.340 0.004 0.000 0.265 616 L C 1.011 177.827 176.870 -0.090 0.000 1.143 616 L CA -0.606 54.217 54.840 -0.028 0.000 0.809 616 L CB 0.524 42.626 42.059 0.071 0.000 1.124 616 L HN 0.064 nan 8.230 nan 0.000 0.456 617 D N 2.328 122.712 120.400 -0.026 0.000 2.342 617 D HA 0.088 4.730 4.640 0.004 0.000 0.260 617 D C 0.385 176.599 176.300 -0.143 0.000 1.278 617 D CA 0.388 54.353 54.000 -0.058 0.000 0.910 617 D CB 0.836 41.643 40.800 0.012 0.000 1.079 617 D HN 0.367 nan 8.370 nan 0.000 0.496 618 M N 2.880 122.268 119.600 -0.354 0.000 2.383 618 M HA 0.144 4.626 4.480 0.004 0.000 0.247 618 M C 1.562 177.660 176.300 -0.337 0.000 1.117 618 M CA -0.091 54.759 55.300 -0.751 0.000 0.995 618 M CB 0.544 32.544 32.600 -1.000 0.000 1.480 618 M HN 0.197 nan 8.290 nan 0.000 0.485 619 R N 1.497 121.921 120.500 -0.127 0.000 2.153 619 R HA 0.015 4.358 4.340 0.004 0.000 0.218 619 R C 0.157 176.491 176.300 0.057 0.000 1.072 619 R CA 0.797 56.875 56.100 -0.036 0.000 0.990 619 R CB 0.044 30.325 30.300 -0.032 0.000 0.889 619 R HN 0.296 nan 8.270 nan 0.000 0.452 620 K N -0.173 120.303 120.400 0.127 0.000 2.482 620 K HA 0.231 4.554 4.320 0.004 0.000 0.251 620 K C 0.306 177.070 176.600 0.274 0.000 0.936 620 K CA -0.437 55.948 56.287 0.164 0.000 0.791 620 K CB 1.943 34.504 32.500 0.101 0.000 1.213 620 K HN -0.154 nan 8.250 nan 0.000 0.428 621 T N -1.569 113.115 114.554 0.217 0.000 2.849 621 T HA -0.209 4.143 4.350 0.004 0.000 0.270 621 T C 1.704 176.432 174.700 0.046 0.000 1.066 621 T CA 1.744 63.907 62.100 0.104 0.000 1.130 621 T CB -0.506 68.368 68.868 0.011 0.000 0.864 621 T HN 0.634 nan 8.240 nan 0.000 0.481 622 S N 1.998 117.741 115.700 0.072 0.000 2.515 622 S HA -0.048 4.425 4.470 0.004 0.000 0.231 622 S C 2.133 176.772 174.600 0.065 0.000 0.987 622 S CA 0.719 58.947 58.200 0.048 0.000 0.936 622 S CB -0.746 62.479 63.200 0.042 0.000 0.766 622 S HN 0.789 nan 8.310 nan 0.000 0.528 623 S N 1.901 117.673 115.700 0.119 0.000 2.515 623 S HA 0.161 4.633 4.470 0.004 0.000 0.231 623 S C 0.972 175.643 174.600 0.119 0.000 0.987 623 S CA 0.286 58.566 58.200 0.134 0.000 0.936 623 S CB -0.994 62.323 63.200 0.194 0.000 0.766 623 S HN 0.603 nan 8.310 nan 0.000 0.528 624 L N 0.607 121.864 121.223 0.056 0.000 3.717 624 L HA -0.173 4.169 4.340 0.004 0.000 0.411 624 L C 1.615 178.483 176.870 -0.002 0.000 1.233 624 L CA 0.705 55.525 54.840 -0.034 0.000 0.917 624 L CB -2.561 39.494 42.059 -0.007 0.000 1.902 624 L HN 0.754 nan 8.230 nan 0.000 0.894 625 W N 0.092 121.406 121.300 0.024 0.000 2.363 625 W HA -0.148 4.515 4.660 0.004 0.000 0.296 625 W C 1.699 178.239 176.519 0.035 0.000 1.212 625 W CA 1.344 58.705 57.345 0.027 0.000 1.260 625 W CB -0.667 28.801 29.460 0.012 0.000 1.131 625 W HN 0.277 nan 8.180 nan 0.000 0.530 626 K N 1.052 120.995 120.400 -0.760 0.000 2.057 626 K HA -0.156 4.167 4.320 0.004 0.000 0.206 626 K C 1.501 177.973 176.600 -0.215 0.000 1.050 626 K CA 2.320 58.212 56.287 -0.657 0.000 0.935 626 K CB -0.341 31.606 32.500 -0.922 0.000 0.715 626 K HN 0.078 nan 8.250 nan 0.000 0.439 627 D N 0.712 121.006 120.400 -0.177 0.000 2.117 627 D HA -0.142 4.501 4.640 0.004 0.000 0.198 627 D C 1.989 178.302 176.300 0.022 0.000 0.982 627 D CA 0.985 54.946 54.000 -0.066 0.000 0.828 627 D CB -0.045 40.718 40.800 -0.061 0.000 0.967 627 D HN 0.189 nan 8.370 nan 0.000 0.464 628 Q N 0.210 120.049 119.800 0.064 0.000 2.050 628 Q HA -0.102 4.240 4.340 0.004 0.000 0.202 628 Q C 2.343 178.449 176.000 0.177 0.000 0.980 628 Q CA 1.368 57.249 55.803 0.130 0.000 0.840 628 Q CB -0.224 28.610 28.738 0.160 0.000 0.898 628 Q HN 0.321 nan 8.270 nan 0.000 0.424 629 A N 0.869 123.810 122.820 0.201 0.000 1.933 629 A HA -0.189 4.133 4.320 0.004 0.000 0.218 629 A C 2.045 179.761 177.584 0.220 0.000 1.175 629 A CA 1.162 53.348 52.037 0.248 0.000 0.628 629 A CB -0.613 18.559 19.000 0.285 0.000 0.814 629 A HN 0.343 nan 8.150 nan 0.000 0.444 630 L N -0.111 121.194 121.223 0.137 0.000 2.017 630 L HA -0.121 4.221 4.340 0.004 0.000 0.208 630 L C 2.412 179.348 176.870 0.109 0.000 1.073 630 L CA 1.933 56.834 54.840 0.101 0.000 0.745 630 L CB -0.487 41.585 42.059 0.022 0.000 0.894 630 L HN 0.161 nan 8.230 nan 0.000 0.432 631 V N -0.141 119.839 119.914 0.110 0.000 2.295 631 V HA -0.242 3.880 4.120 0.004 0.000 0.246 631 V C 2.629 178.813 176.094 0.150 0.000 1.049 631 V CA 1.852 64.221 62.300 0.114 0.000 1.024 631 V CB -0.736 31.154 31.823 0.112 0.000 0.648 631 V HN 0.467 nan 8.190 nan 0.000 0.447 632 E N -0.073 120.260 120.200 0.221 0.000 2.110 632 E HA -0.180 4.172 4.350 0.004 0.000 0.193 632 E C 2.142 178.895 176.600 0.255 0.000 0.988 632 E CA 1.337 57.923 56.400 0.309 0.000 0.804 632 E CB -0.324 29.629 29.700 0.422 0.000 0.745 632 E HN 0.583 nan 8.360 nan 0.000 0.458 633 I N 1.673 122.411 120.570 0.280 0.000 2.286 633 I HA -0.243 3.929 4.170 0.004 0.000 0.248 633 I C 2.114 178.317 176.117 0.143 0.000 1.115 633 I CA 0.838 62.320 61.300 0.304 0.000 1.392 633 I CB -0.215 38.022 38.000 0.395 0.000 1.065 633 I HN 0.057 nan 8.210 nan 0.000 0.418 634 N N 0.622 119.378 118.700 0.094 0.000 2.270 634 N HA -0.040 4.703 4.740 0.004 0.000 0.181 634 N C 1.986 177.495 175.510 -0.002 0.000 1.016 634 N CA 1.131 54.196 53.050 0.026 0.000 0.870 634 N CB 0.089 38.586 38.487 0.015 0.000 0.979 634 N HN 0.350 nan 8.380 nan 0.000 0.431 635 I N 1.427 121.987 120.570 -0.016 0.000 2.179 635 I HA -0.236 3.937 4.170 0.004 0.000 0.242 635 I C 2.478 178.471 176.117 -0.208 0.000 1.088 635 I CA 0.818 62.044 61.300 -0.123 0.000 1.357 635 I CB -0.281 37.601 38.000 -0.197 0.000 1.051 635 I HN 0.046 nan 8.210 nan 0.000 0.409 636 A N 0.399 123.056 122.820 -0.271 0.000 1.908 636 A HA -0.169 4.154 4.320 0.004 0.000 0.218 636 A C 2.430 179.989 177.584 -0.041 0.000 1.181 636 A CA 1.874 53.717 52.037 -0.324 0.000 0.627 636 A CB -0.984 17.506 19.000 -0.849 0.000 0.818 636 A HN 0.248 nan 8.150 nan 0.000 0.445 637 V N -0.084 119.834 119.914 0.006 0.000 2.295 637 V HA -0.252 3.870 4.120 0.004 0.000 0.246 637 V C 2.581 178.701 176.094 0.044 0.000 1.049 637 V CA 1.996 64.323 62.300 0.046 0.000 1.024 637 V CB -0.747 31.009 31.823 -0.111 0.000 0.648 637 V HN 0.565 nan 8.190 nan 0.000 0.447 638 L N -1.331 119.887 121.223 -0.008 0.000 2.046 638 L HA -0.210 4.132 4.340 0.004 0.000 0.208 638 L C 2.504 179.428 176.870 0.091 0.000 1.077 638 L CA 1.980 56.830 54.840 0.016 0.000 0.747 638 L CB -0.721 41.341 42.059 0.005 0.000 0.896 638 L HN 0.412 nan 8.230 nan 0.000 0.432 639 Y N 0.304 120.564 120.300 -0.066 0.000 2.165 639 Y HA -0.276 4.277 4.550 0.004 0.000 0.286 639 Y C 2.703 178.597 175.900 -0.010 0.000 1.155 639 Y CA 1.704 59.755 58.100 -0.081 0.000 1.164 639 Y CB -0.244 38.099 38.460 -0.194 0.000 0.978 639 Y HN 0.066 nan 8.280 nan 0.000 0.513 640 S N -0.164 115.531 115.700 -0.008 0.000 2.357 640 S HA -0.113 4.359 4.470 0.004 0.000 0.221 640 S C 1.770 176.360 174.600 -0.017 0.000 1.031 640 S CA 1.238 59.407 58.200 -0.051 0.000 0.982 640 S CB -0.634 62.650 63.200 0.139 0.000 0.853 640 S HN 0.425 nan 8.310 nan 0.000 0.458 641 F N 2.122 122.022 119.950 -0.083 0.000 2.102 641 F HA -0.119 4.410 4.527 0.004 0.000 0.298 641 F C 2.650 178.395 175.800 -0.092 0.000 1.105 641 F CA 1.218 59.187 58.000 -0.052 0.000 1.239 641 F CB -0.732 38.263 39.000 -0.008 0.000 0.991 641 F HN 0.215 nan 8.300 nan 0.000 0.474 642 Q N -0.652 119.189 119.800 0.067 0.000 2.084 642 Q HA -0.165 4.177 4.340 0.004 0.000 0.202 642 Q C 2.327 178.252 176.000 -0.124 0.000 0.978 642 Q CA 1.905 57.690 55.803 -0.030 0.000 0.844 642 Q CB -0.358 28.365 28.738 -0.024 0.000 0.898 642 Q HN 0.269 nan 8.270 nan 0.000 0.426 643 S N 0.929 116.475 115.700 -0.256 0.000 2.402 643 S HA -0.097 4.376 4.470 0.004 0.000 0.229 643 S C 0.867 175.351 174.600 -0.194 0.000 1.021 643 S CA 1.085 59.104 58.200 -0.302 0.000 0.974 643 S CB -0.029 62.844 63.200 -0.546 0.000 0.800 643 S HN 0.326 nan 8.310 nan 0.000 0.484 644 D N 0.896 121.191 120.400 -0.176 0.000 2.340 644 D HA 0.131 4.774 4.640 0.004 0.000 0.220 644 D C 0.010 176.240 176.300 -0.116 0.000 1.039 644 D CA 0.134 54.047 54.000 -0.146 0.000 0.866 644 D CB -0.118 40.575 40.800 -0.180 0.000 0.913 644 D HN 0.314 nan 8.370 nan 0.000 0.523 645 K N -0.487 119.857 120.400 -0.094 0.000 3.096 645 K HA -0.139 4.183 4.320 0.004 0.000 0.266 645 K C -0.792 175.771 176.600 -0.062 0.000 1.043 645 K CA 0.092 56.337 56.287 -0.070 0.000 0.758 645 K CB -1.763 30.697 32.500 -0.068 0.000 1.260 645 K HN 0.029 nan 8.250 nan 0.000 0.481 646 V N 1.408 121.294 119.914 -0.047 0.000 2.398 646 V HA 0.127 4.249 4.120 0.004 0.000 0.286 646 V C 0.804 176.975 176.094 0.128 0.000 1.026 646 V CA -0.669 61.630 62.300 -0.002 0.000 0.868 646 V CB 1.822 33.548 31.823 -0.161 0.000 0.982 646 V HN 0.270 nan 8.190 nan 0.000 0.443 647 T N 6.635 121.221 114.554 0.054 0.000 2.905 647 T HA 0.361 4.713 4.350 0.004 0.000 0.299 647 T C -0.230 174.547 174.700 0.127 0.000 1.024 647 T CA 0.883 62.942 62.100 -0.068 0.000 1.151 647 T CB 0.077 68.731 68.868 -0.357 0.000 0.987 647 T HN 0.580 nan 8.240 nan 0.000 0.535 648 I N 2.310 122.898 120.570 0.031 0.000 2.908 648 I HA 0.610 4.782 4.170 0.004 0.000 0.300 648 I C -1.560 174.605 176.117 0.079 0.000 1.385 648 I CA -0.979 60.392 61.300 0.119 0.000 1.004 648 I CB 1.944 39.951 38.000 0.012 0.000 1.309 648 I HN 0.454 nan 8.210 nan 0.000 0.449 649 V N 4.928 124.951 119.914 0.182 0.000 2.656 649 V HA 0.489 4.611 4.120 0.004 0.000 0.307 649 V C -1.121 175.036 176.094 0.104 0.000 1.051 649 V CA -0.284 62.114 62.300 0.163 0.000 0.893 649 V CB 2.204 34.208 31.823 0.301 0.000 0.999 649 V HN 0.875 nan 8.190 nan 0.000 0.426 650 D N 3.885 124.325 120.400 0.066 0.000 2.344 650 D HA 0.164 4.806 4.640 0.004 0.000 0.244 650 D C 1.310 177.622 176.300 0.019 0.000 1.134 650 D CA 0.137 54.158 54.000 0.036 0.000 0.930 650 D CB 0.499 41.296 40.800 -0.006 0.000 1.175 650 D HN 0.743 nan 8.370 nan 0.000 0.437 651 H N 0.441 119.453 119.070 -0.097 0.000 2.456 651 H HA -0.171 4.387 4.556 0.004 0.000 0.296 651 H C 0.969 176.188 175.328 -0.182 0.000 1.079 651 H CA 1.417 57.365 56.048 -0.167 0.000 1.322 651 H CB -0.584 29.027 29.762 -0.253 0.000 1.388 651 H HN 0.543 nan 8.280 nan 0.000 0.538 652 H N 0.771 119.662 119.070 -0.298 0.000 2.299 652 H HA -0.082 4.476 4.556 0.004 0.000 0.302 652 H C 2.562 177.875 175.328 -0.025 0.000 1.078 652 H CA 1.460 57.419 56.048 -0.148 0.000 1.323 652 H CB -0.264 29.378 29.762 -0.199 0.000 1.381 652 H HN 0.421 nan 8.280 nan 0.000 0.498 653 S N 0.721 116.482 115.700 0.100 0.000 2.359 653 S HA -0.150 4.322 4.470 0.004 0.000 0.224 653 S C 2.441 177.114 174.600 0.122 0.000 1.035 653 S CA 1.331 59.590 58.200 0.099 0.000 1.018 653 S CB -0.331 62.918 63.200 0.082 0.000 0.876 653 S HN 0.463 nan 8.310 nan 0.000 0.448 654 A N 0.844 123.737 122.820 0.122 0.000 1.902 654 A HA -0.061 4.262 4.320 0.004 0.000 0.217 654 A C 2.505 180.195 177.584 0.176 0.000 1.181 654 A CA 2.360 54.489 52.037 0.153 0.000 0.623 654 A CB -1.596 17.485 19.000 0.136 0.000 0.818 654 A HN 0.814 nan 8.150 nan 0.000 0.443 655 T N -2.190 112.452 114.554 0.148 0.000 2.857 655 T HA -0.104 4.248 4.350 0.004 0.000 0.266 655 T C 1.751 176.587 174.700 0.225 0.000 1.048 655 T CA 1.350 63.562 62.100 0.187 0.000 1.139 655 T CB -0.294 68.650 68.868 0.127 0.000 0.874 655 T HN 0.617 nan 8.240 nan 0.000 0.455 656 E N 1.224 121.527 120.200 0.172 0.000 2.077 656 E HA -0.135 4.217 4.350 0.004 0.000 0.193 656 E C 2.302 178.988 176.600 0.143 0.000 0.989 656 E CA 1.302 57.789 56.400 0.145 0.000 0.800 656 E CB -0.224 29.544 29.700 0.112 0.000 0.746 656 E HN 0.524 nan 8.360 nan 0.000 0.452 657 S N 0.221 116.016 115.700 0.157 0.000 2.368 657 S HA -0.146 4.326 4.470 0.004 0.000 0.225 657 S C 1.497 176.209 174.600 0.187 0.000 1.030 657 S CA 1.051 59.343 58.200 0.154 0.000 0.999 657 S CB -0.445 62.851 63.200 0.160 0.000 0.844 657 S HN 0.381 nan 8.310 nan 0.000 0.459 658 F N 2.481 122.500 119.950 0.115 0.000 2.126 658 F HA -0.119 4.410 4.527 0.004 0.000 0.299 658 F C 1.850 177.749 175.800 0.163 0.000 1.096 658 F CA 1.074 59.160 58.000 0.143 0.000 1.255 658 F CB -0.271 38.794 39.000 0.109 0.000 0.997 658 F HN 0.093 nan 8.300 nan 0.000 0.479 659 I N 0.544 121.154 120.570 0.068 0.000 2.226 659 I HA -0.278 3.895 4.170 0.004 0.000 0.245 659 I C 2.235 178.310 176.117 -0.071 0.000 1.100 659 I CA 1.476 62.764 61.300 -0.020 0.000 1.374 659 I CB -1.267 36.789 38.000 0.094 0.000 1.057 659 I HN 0.215 nan 8.210 nan 0.000 0.413 660 K N -0.440 119.957 120.400 -0.005 0.000 2.057 660 K HA -0.238 4.085 4.320 0.004 0.000 0.207 660 K C 2.174 178.761 176.600 -0.022 0.000 1.049 660 K CA 1.405 57.691 56.287 -0.000 0.000 0.931 660 K CB -0.359 32.164 32.500 0.038 0.000 0.714 660 K HN 0.314 nan 8.250 nan 0.000 0.440 661 H N 1.067 120.061 119.070 -0.127 0.000 2.319 661 H HA -0.098 4.461 4.556 0.004 0.000 0.299 661 H C 2.059 177.257 175.328 -0.217 0.000 1.092 661 H CA 2.147 58.103 56.048 -0.154 0.000 1.302 661 H CB -0.079 29.581 29.762 -0.170 0.000 1.373 661 H HN 0.076 nan 8.280 nan 0.000 0.497 662 M N 0.127 119.418 119.600 -0.515 0.000 2.117 662 M HA -0.179 4.303 4.480 0.004 0.000 0.262 662 M C 1.938 178.176 176.300 -0.103 0.000 1.065 662 M CA 2.153 57.206 55.300 -0.412 0.000 1.114 662 M CB -0.039 32.315 32.600 -0.411 0.000 1.361 662 M HN 0.451 nan 8.290 nan 0.000 0.408 663 E N 0.039 120.178 120.200 -0.102 0.000 2.077 663 E HA -0.240 4.113 4.350 0.004 0.000 0.193 663 E C 1.726 178.315 176.600 -0.018 0.000 0.989 663 E CA 1.524 57.900 56.400 -0.040 0.000 0.800 663 E CB -0.349 29.317 29.700 -0.058 0.000 0.746 663 E HN 0.565 nan 8.360 nan 0.000 0.452 664 N N 0.965 119.623 118.700 -0.069 0.000 2.043 664 N HA -0.201 4.541 4.740 0.004 0.000 0.193 664 N C 1.692 177.149 175.510 -0.087 0.000 1.037 664 N CA 1.334 54.348 53.050 -0.061 0.000 0.851 664 N CB 0.030 38.486 38.487 -0.051 0.000 1.027 664 N HN 0.075 nan 8.380 nan 0.000 0.422 665 E N -0.613 119.461 120.200 -0.211 0.000 2.118 665 E HA -0.197 4.156 4.350 0.004 0.000 0.195 665 E C 1.896 178.394 176.600 -0.170 0.000 0.992 665 E CA 0.929 57.179 56.400 -0.251 0.000 0.804 665 E CB -0.453 28.970 29.700 -0.462 0.000 0.741 665 E HN 0.577 nan 8.360 nan 0.000 0.458 666 Y N 1.022 121.230 120.300 -0.153 0.000 2.181 666 Y HA -0.161 4.392 4.550 0.004 0.000 0.288 666 Y C 2.619 178.474 175.900 -0.076 0.000 1.146 666 Y CA 1.493 59.536 58.100 -0.095 0.000 1.164 666 Y CB -0.029 38.386 38.460 -0.075 0.000 0.982 666 Y HN -0.021 nan 8.280 nan 0.000 0.515 667 R N -1.693 118.850 120.500 0.072 0.000 2.062 667 R HA -0.124 4.218 4.340 0.004 0.000 0.229 667 R C 1.931 178.228 176.300 -0.004 0.000 1.128 667 R CA 1.649 57.768 56.100 0.031 0.000 0.960 667 R CB -0.627 29.684 30.300 0.019 0.000 0.855 667 R HN 0.311 nan 8.270 nan 0.000 0.432 668 C N -1.165 118.122 119.300 -0.022 0.000 2.735 668 C HA 0.262 4.724 4.460 0.004 0.000 0.271 668 C C 2.144 177.106 174.990 -0.046 0.000 1.281 668 C CA -0.354 58.651 59.018 -0.023 0.000 1.719 668 C CB -0.252 27.486 27.740 -0.003 0.000 2.024 668 C HN 0.428 nan 8.230 nan 0.000 0.566 669 R N 0.064 120.512 120.500 -0.087 0.000 2.369 669 R HA 0.261 4.604 4.340 0.004 0.000 0.210 669 R C 1.528 177.735 176.300 -0.155 0.000 0.881 669 R CA 0.963 56.992 56.100 -0.119 0.000 1.031 669 R CB 0.389 30.596 30.300 -0.156 0.000 1.184 669 R HN 0.432 nan 8.270 nan 0.000 0.581 670 G N -0.230 108.468 108.800 -0.170 0.000 2.157 670 G HA2 -0.159 3.803 3.960 0.004 0.000 0.239 670 G HA3 -0.159 3.803 3.960 0.004 0.000 0.239 670 G C 0.116 174.810 174.900 -0.344 0.000 0.982 670 G CA 0.014 44.991 45.100 -0.204 0.000 0.650 670 G HN 0.788 nan 8.290 nan 0.000 0.527 671 G N -2.344 106.144 108.800 -0.520 0.000 2.316 671 G HA2 0.548 4.510 3.960 0.004 0.000 0.296 671 G HA3 0.548 4.510 3.960 0.004 0.000 0.296 671 G C -0.974 173.537 174.900 -0.649 0.000 1.399 671 G CA 0.363 44.935 45.100 -0.880 0.000 0.833 671 G HN 1.797 nan 8.290 nan 0.000 0.565 672 C N 2.348 121.314 119.300 -0.556 0.000 3.102 672 C HA 0.644 5.107 4.460 0.004 0.000 0.363 672 C C -2.551 172.334 174.990 -0.176 0.000 1.048 672 C CA -1.177 57.673 59.018 -0.279 0.000 1.330 672 C CB 0.645 28.251 27.740 -0.224 0.000 1.771 672 C HN 0.677 nan 8.230 nan 0.000 0.526 673 P HA 0.442 nan 4.420 nan 0.000 0.271 673 P C -0.616 176.576 177.300 -0.181 0.000 1.216 673 P CA 0.530 63.271 63.100 -0.598 0.000 0.771 673 P CB 1.311 32.334 31.700 -1.128 0.000 0.864 674 A N 2.213 124.999 122.820 -0.057 0.000 2.520 674 A HA 0.439 4.761 4.320 0.004 0.000 0.298 674 A C -1.184 176.445 177.584 0.076 0.000 1.051 674 A CA -0.536 51.556 52.037 0.090 0.000 0.690 674 A CB 1.335 20.521 19.000 0.311 0.000 1.281 674 A HN 0.454 nan 8.150 nan 0.000 0.402 675 D N 1.725 122.155 120.400 0.051 0.000 2.467 675 D HA 0.160 4.802 4.640 0.004 0.000 0.220 675 D C 0.738 177.162 176.300 0.207 0.000 1.103 675 D CA -0.499 53.554 54.000 0.087 0.000 0.886 675 D CB 0.343 41.117 40.800 -0.044 0.000 1.025 675 D HN 0.589 nan 8.370 nan 0.000 0.514 676 W N 3.937 125.267 121.300 0.050 0.000 2.338 676 W HA -0.252 4.410 4.660 0.004 0.000 0.304 676 W C 1.684 178.240 176.519 0.062 0.000 1.212 676 W CA 1.102 58.471 57.345 0.041 0.000 1.264 676 W CB 0.067 29.529 29.460 0.003 0.000 1.142 676 W HN 0.293 nan 8.180 nan 0.000 0.512 677 V N -0.256 119.981 119.914 0.538 0.000 2.380 677 V HA -0.333 3.790 4.120 0.004 0.000 0.251 677 V C 1.549 177.788 176.094 0.241 0.000 1.063 677 V CA 2.199 64.752 62.300 0.423 0.000 1.055 677 V CB -0.916 31.141 31.823 0.390 0.000 0.657 677 V HN 0.331 nan 8.190 nan 0.000 0.455 678 W N -1.669 119.620 121.300 -0.018 0.000 2.683 678 W HA 0.249 4.911 4.660 0.004 0.000 0.267 678 W C 2.174 178.593 176.519 -0.166 0.000 1.243 678 W CA -0.125 57.173 57.345 -0.078 0.000 1.380 678 W CB -0.161 29.265 29.460 -0.056 0.000 1.063 678 W HN 0.071 nan 8.180 nan 0.000 0.599 679 I N -0.024 120.540 120.570 -0.011 0.000 2.353 679 I HA -0.078 4.094 4.170 0.004 0.000 0.248 679 I C 0.606 176.545 176.117 -0.298 0.000 1.119 679 I CA 0.807 61.972 61.300 -0.225 0.000 1.417 679 I CB -1.414 36.382 38.000 -0.341 0.000 1.078 679 I HN -0.416 nan 8.210 nan 0.000 0.421 680 V N 4.020 123.666 119.914 -0.446 0.000 2.485 680 V HA 0.056 4.179 4.120 0.004 0.000 0.287 680 V C -1.860 174.068 176.094 -0.276 0.000 1.022 680 V CA -0.974 61.041 62.300 -0.475 0.000 1.067 680 V CB 0.003 31.290 31.823 -0.893 0.000 0.967 680 V HN 0.126 nan 8.190 nan 0.000 0.479 681 P HA 0.131 nan 4.420 nan 0.000 0.270 681 P C -1.943 175.238 177.300 -0.199 0.000 1.223 681 P CA -1.062 61.924 63.100 -0.189 0.000 0.785 681 P CB 0.077 31.669 31.700 -0.180 0.000 0.923 682 P HA 0.071 nan 4.420 nan 0.000 0.249 682 P C -0.098 177.095 177.300 -0.178 0.000 1.229 682 P CA 0.858 63.848 63.100 -0.183 0.000 0.788 682 P CB 0.102 31.689 31.700 -0.188 0.000 1.072 683 M N -4.331 115.126 119.600 -0.239 0.000 2.619 683 M HA 0.558 5.040 4.480 0.004 0.000 0.297 683 M C -0.248 175.947 176.300 -0.175 0.000 1.229 683 M CA -0.644 54.533 55.300 -0.205 0.000 0.860 683 M CB 1.963 34.419 32.600 -0.239 0.000 1.741 683 M HN -0.367 nan 8.290 nan 0.000 0.462 684 S N 0.447 116.099 115.700 -0.081 0.000 3.581 684 S HA -0.175 4.298 4.470 0.004 0.000 0.354 684 S C 1.075 175.657 174.600 -0.030 0.000 1.059 684 S CA 0.777 58.971 58.200 -0.010 0.000 1.060 684 S CB -1.979 61.294 63.200 0.121 0.000 0.908 684 S HN 1.190 nan 8.310 nan 0.000 0.475 685 G N 2.249 111.005 108.800 -0.074 0.000 2.553 685 G HA2 -0.315 3.648 3.960 0.004 0.000 0.218 685 G HA3 -0.315 3.648 3.960 0.004 0.000 0.218 685 G C 1.457 176.263 174.900 -0.155 0.000 1.195 685 G CA 1.534 46.604 45.100 -0.049 0.000 0.779 685 G HN 1.271 nan 8.290 nan 0.000 0.577 686 S N 0.681 116.040 115.700 -0.567 0.000 2.561 686 S HA 0.049 4.521 4.470 0.004 0.000 0.225 686 S C 2.124 176.684 174.600 -0.067 0.000 0.977 686 S CA 0.853 58.551 58.200 -0.836 0.000 0.926 686 S CB -0.394 61.989 63.200 -1.361 0.000 0.769 686 S HN 0.736 nan 8.310 nan 0.000 0.533 687 I N 0.929 121.504 120.570 0.008 0.000 3.735 687 I HA 0.220 4.392 4.170 0.004 0.000 0.310 687 I C 0.512 176.759 176.117 0.217 0.000 1.270 687 I CA -0.186 61.194 61.300 0.133 0.000 1.207 687 I CB -0.735 37.338 38.000 0.122 0.000 1.013 687 I HN 0.217 nan 8.210 nan 0.000 0.452 688 T N -1.576 113.100 114.554 0.204 0.000 2.902 688 T HA 0.449 4.802 4.350 0.004 0.000 0.283 688 T C -1.522 173.357 174.700 0.299 0.000 1.009 688 T CA -1.919 60.313 62.100 0.220 0.000 1.051 688 T CB 1.580 70.525 68.868 0.128 0.000 0.999 688 T HN -0.080 nan 8.240 nan 0.000 0.474 689 P HA -0.066 nan 4.420 nan 0.000 0.221 689 P C 1.810 179.315 177.300 0.341 0.000 1.150 689 P CA 0.854 64.142 63.100 0.313 0.000 0.800 689 P CB -0.374 31.451 31.700 0.208 0.000 0.787 690 V N -3.587 116.475 119.914 0.247 0.000 2.626 690 V HA -0.202 3.921 4.120 0.004 0.000 0.252 690 V C 2.345 178.511 176.094 0.120 0.000 1.067 690 V CA 1.206 63.612 62.300 0.176 0.000 1.081 690 V CB -2.258 29.597 31.823 0.054 0.000 0.686 690 V HN -0.105 nan 8.190 nan 0.000 0.468 691 F N 1.784 121.708 119.950 -0.043 0.000 2.154 691 F HA -0.206 4.322 4.527 0.003 0.000 0.301 691 F C 2.462 178.378 175.800 0.194 0.000 1.087 691 F CA 2.373 60.341 58.000 -0.053 0.000 1.274 691 F CB -0.242 38.634 39.000 -0.206 0.000 1.009 691 F HN 0.287 nan 8.300 nan 0.000 0.485 692 H N -1.280 118.114 119.070 0.540 0.000 2.539 692 H HA 0.105 4.663 4.556 0.004 0.000 0.269 692 H C 0.308 175.884 175.328 0.414 0.000 0.980 692 H CA 0.181 56.511 56.048 0.471 0.000 1.152 692 H CB -0.063 29.951 29.762 0.420 0.000 1.407 692 H HN 0.249 nan 8.280 nan 0.000 0.564 693 Q N 2.046 122.124 119.800 0.464 0.000 2.303 693 Q HA 0.145 4.487 4.340 0.004 0.000 0.257 693 Q C -0.579 175.657 176.000 0.394 0.000 0.941 693 Q CA -0.387 55.634 55.803 0.364 0.000 0.931 693 Q CB 0.816 29.735 28.738 0.301 0.000 1.215 693 Q HN 0.231 nan 8.270 nan 0.000 0.437 694 E N 3.539 123.918 120.200 0.298 0.000 2.373 694 E HA 0.250 4.603 4.350 0.004 0.000 0.267 694 E C -0.511 176.227 176.600 0.231 0.000 1.032 694 E CA 0.254 56.790 56.400 0.227 0.000 0.889 694 E CB 0.844 30.660 29.700 0.193 0.000 0.984 694 E HN 0.595 nan 8.360 nan 0.000 0.425 695 M N 2.234 121.972 119.600 0.230 0.000 2.572 695 M HA 0.403 4.886 4.480 0.004 0.000 0.299 695 M C -1.062 175.351 176.300 0.190 0.000 1.205 695 M CA -0.693 54.757 55.300 0.251 0.000 0.876 695 M CB 1.817 34.608 32.600 0.320 0.000 1.728 695 M HN 0.227 nan 8.290 nan 0.000 0.458 696 L N 1.731 123.076 121.223 0.203 0.000 2.305 696 L HA 0.475 4.818 4.340 0.004 0.000 0.284 696 L C -0.477 176.443 176.870 0.084 0.000 1.013 696 L CA -0.379 54.576 54.840 0.192 0.000 0.819 696 L CB 1.395 43.642 42.059 0.312 0.000 1.227 696 L HN 0.704 nan 8.230 nan 0.000 0.417 697 N N 3.410 122.153 118.700 0.072 0.000 2.422 697 N HA 0.474 5.217 4.740 0.004 0.000 0.266 697 N C -1.570 173.970 175.510 0.051 0.000 1.007 697 N CA -0.403 52.627 53.050 -0.034 0.000 0.941 697 N CB 0.908 39.398 38.487 0.005 0.000 1.115 697 N HN 0.468 nan 8.380 nan 0.000 0.492 698 Y N 0.194 120.504 120.300 0.017 0.000 2.670 698 Y HA 0.493 5.045 4.550 0.004 0.000 0.334 698 Y C -1.181 174.718 175.900 -0.002 0.000 1.185 698 Y CA -1.396 56.710 58.100 0.011 0.000 1.053 698 Y CB 0.844 39.320 38.460 0.028 0.000 1.298 698 Y HN 0.171 nan 8.280 nan 0.000 0.459 699 R N 1.850 122.470 120.500 0.200 0.000 2.265 699 R HA 0.642 4.985 4.340 0.004 0.000 0.328 699 R C -1.393 174.984 176.300 0.127 0.000 0.969 699 R CA -0.534 55.619 56.100 0.088 0.000 0.832 699 R CB 1.132 31.466 30.300 0.056 0.000 1.139 699 R HN 0.627 nan 8.270 nan 0.000 0.457 700 L N 1.877 123.147 121.223 0.078 0.000 2.334 700 L HA 0.550 4.892 4.340 0.004 0.000 0.272 700 L C 0.519 177.401 176.870 0.020 0.000 1.020 700 L CA -0.848 54.033 54.840 0.070 0.000 0.812 700 L CB 2.094 44.194 42.059 0.068 0.000 1.264 700 L HN 0.627 nan 8.230 nan 0.000 0.439 701 T N -1.004 113.568 114.554 0.030 0.000 2.925 701 T HA 0.589 4.941 4.350 0.004 0.000 0.285 701 T C -2.611 172.123 174.700 0.056 0.000 1.021 701 T CA -2.213 59.896 62.100 0.014 0.000 1.042 701 T CB 1.546 70.428 68.868 0.022 0.000 1.037 701 T HN 0.201 nan 8.240 nan 0.000 0.481 702 P HA 0.302 nan 4.420 nan 0.000 0.269 702 P C -0.573 176.630 177.300 -0.161 0.000 1.217 702 P CA -0.200 62.845 63.100 -0.091 0.000 0.783 702 P CB 0.416 32.039 31.700 -0.129 0.000 0.898 703 S N -0.039 115.517 115.700 -0.239 0.000 2.550 703 S HA 0.644 5.117 4.470 0.004 0.000 0.270 703 S C -1.277 173.119 174.600 -0.341 0.000 1.145 703 S CA -0.854 57.203 58.200 -0.239 0.000 0.852 703 S CB 0.662 63.809 63.200 -0.088 0.000 1.119 703 S HN 0.134 nan 8.310 nan 0.000 0.465 704 F N 1.367 121.304 119.950 -0.022 0.000 2.404 704 F HA 0.610 5.139 4.527 0.004 0.000 0.339 704 F C 0.873 176.685 175.800 0.021 0.000 1.105 704 F CA -0.301 57.704 58.000 0.008 0.000 1.087 704 F CB 1.294 40.291 39.000 -0.005 0.000 1.143 704 F HN 0.495 nan 8.300 nan 0.000 0.491 705 E N 1.941 122.279 120.200 0.231 0.000 2.312 705 E HA 0.146 4.499 4.350 0.004 0.000 0.267 705 E C -1.525 175.175 176.600 0.166 0.000 0.894 705 E CA -1.011 55.481 56.400 0.154 0.000 0.773 705 E CB 2.542 32.295 29.700 0.089 0.000 1.241 705 E HN 0.534 nan 8.360 nan 0.000 0.432 706 Y N 2.269 122.589 120.300 0.035 0.000 2.411 706 Y HA 0.037 4.589 4.550 0.004 0.000 0.333 706 Y C 0.175 176.072 175.900 -0.006 0.000 1.186 706 Y CA 0.349 58.458 58.100 0.015 0.000 1.381 706 Y CB 0.661 39.123 38.460 0.004 0.000 1.273 706 Y HN 0.338 nan 8.280 nan 0.000 0.546 707 Q N 6.569 125.983 119.800 -0.644 0.000 2.423 707 Q HA 0.607 4.950 4.340 0.004 0.000 0.278 707 Q C -3.013 172.564 176.000 -0.704 0.000 1.097 707 Q CA -2.533 53.001 55.803 -0.448 0.000 0.809 707 Q CB 2.407 30.986 28.738 -0.265 0.000 1.391 707 Q HN 0.364 nan 8.270 nan 0.000 0.428 708 P HA 0.052 nan 4.420 nan 0.000 0.274 708 P C -0.716 176.267 177.300 -0.529 0.000 1.231 708 P CA -0.160 62.733 63.100 -0.345 0.000 0.790 708 P CB 0.517 32.104 31.700 -0.189 0.000 0.951 709 D N 3.382 123.389 120.400 -0.654 0.000 2.525 709 D HA -0.038 4.604 4.640 0.004 0.000 0.235 709 D C -1.084 174.549 176.300 -1.112 0.000 1.137 709 D CA -0.608 52.721 54.000 -1.119 0.000 0.868 709 D CB 0.121 39.811 40.800 -1.850 0.000 1.180 709 D HN 0.309 nan 8.370 nan 0.000 0.465 710 P HA -0.089 nan 4.420 nan 0.000 0.229 710 P C 1.299 178.043 177.300 -0.927 0.000 1.160 710 P CA 0.762 63.236 63.100 -1.042 0.000 0.777 710 P CB -0.111 30.716 31.700 -1.456 0.000 0.814 711 W N 0.414 121.277 121.300 -0.727 0.000 2.465 711 W HA 0.062 4.724 4.660 0.004 0.000 0.268 711 W C 1.404 177.929 176.519 0.010 0.000 1.242 711 W CA 0.340 57.549 57.345 -0.227 0.000 1.248 711 W CB -2.087 27.427 29.460 0.089 0.000 1.118 711 W HN -0.171 nan 8.180 nan 0.000 0.587 712 N N 0.609 119.207 118.700 -0.171 0.000 2.300 712 N HA -0.093 4.649 4.740 0.004 0.000 0.179 712 N C 1.685 177.184 175.510 -0.019 0.000 1.016 712 N CA 2.390 55.415 53.050 -0.041 0.000 0.876 712 N CB -0.620 37.780 38.487 -0.145 0.000 0.979 712 N HN 0.486 nan 8.380 nan 0.000 0.432 713 T N -3.221 111.276 114.554 -0.096 0.000 2.990 713 T HA 0.042 4.394 4.350 0.004 0.000 0.250 713 T C 0.646 175.332 174.700 -0.024 0.000 1.041 713 T CA -0.205 61.854 62.100 -0.068 0.000 1.010 713 T CB -0.239 68.554 68.868 -0.125 0.000 1.003 713 T HN 0.091 nan 8.240 nan 0.000 0.499 714 H N 1.573 120.577 119.070 -0.110 0.000 2.928 714 H HA 0.403 4.962 4.556 0.004 0.000 0.338 714 H C -0.459 174.819 175.328 -0.083 0.000 1.047 714 H CA -0.202 55.767 56.048 -0.131 0.000 1.435 714 H CB 0.562 30.218 29.762 -0.176 0.000 1.428 714 H HN 0.029 nan 8.280 nan 0.000 0.590 715 V N 7.248 126.692 119.914 -0.784 0.000 2.356 715 V HA -0.021 4.101 4.120 0.004 0.000 0.258 715 V C -0.243 175.422 176.094 -0.715 0.000 1.065 715 V CA -0.378 61.612 62.300 -0.517 0.000 0.935 715 V CB -0.832 30.801 31.823 -0.316 0.000 1.061 715 V HN 0.731 nan 8.190 nan 0.000 0.484 716 W N 5.196 126.364 121.300 -0.220 0.000 2.308 716 W HA 0.205 4.867 4.660 0.004 0.000 0.324 716 W C 1.339 177.843 176.519 -0.026 0.000 1.387 716 W CA -0.240 57.108 57.345 0.005 0.000 1.250 716 W CB 0.471 30.003 29.460 0.119 0.000 1.257 716 W HN 0.507 nan 8.180 nan 0.000 0.554 717 K N 2.835 123.360 120.400 0.208 0.000 2.334 717 K HA 0.325 4.647 4.320 0.004 0.000 0.195 717 K C 1.013 177.700 176.600 0.145 0.000 1.045 717 K CA 0.540 56.896 56.287 0.116 0.000 1.004 717 K CB 0.296 32.826 32.500 0.051 0.000 0.837 717 K HN 0.711 nan 8.250 nan 0.000 0.510 718 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 45.194 45.100 0.157 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925