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 3b3n_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 0.000 176.268 176.300 -0.054 0.000 0.893 299 R CA 0.000 56.147 56.100 0.077 0.000 0.921 299 R CB 0.000 30.365 30.300 0.109 0.000 0.687 300 F N 3.410 123.427 119.950 0.112 0.000 2.546 300 F HA 0.646 5.175 4.527 0.004 0.000 0.320 300 F C -0.267 175.605 175.800 0.120 0.000 1.076 300 F CA -0.713 57.370 58.000 0.138 0.000 0.928 300 F CB 1.953 40.997 39.000 0.074 0.000 1.189 300 F HN 0.161 nan 8.300 nan 0.000 0.465 301 L N 2.498 123.882 121.223 0.268 0.000 2.408 301 L HA 0.543 4.886 4.340 0.004 0.000 0.268 301 L C -0.855 176.111 176.870 0.161 0.000 0.986 301 L CA -0.862 54.050 54.840 0.120 0.000 0.820 301 L CB 2.548 44.552 42.059 -0.093 0.000 1.303 301 L HN 0.545 nan 8.230 nan 0.000 0.411 302 K N 2.104 122.572 120.400 0.113 0.000 2.259 302 K HA 0.758 5.080 4.320 0.004 0.000 0.249 302 K C -1.136 175.504 176.600 0.068 0.000 0.942 302 K CA -0.790 55.553 56.287 0.093 0.000 0.816 302 K CB 2.906 35.438 32.500 0.053 0.000 1.155 302 K HN 0.380 nan 8.250 nan 0.000 0.428 303 V N -1.028 118.905 119.914 0.032 0.000 2.735 303 V HA 0.605 4.728 4.120 0.004 0.000 0.310 303 V C -0.781 175.277 176.094 -0.059 0.000 1.061 303 V CA -0.959 61.353 62.300 0.020 0.000 0.913 303 V CB 1.664 33.508 31.823 0.035 0.000 1.005 303 V HN 0.782 nan 8.190 nan 0.000 0.428 304 K N 2.892 123.259 120.400 -0.054 0.000 2.318 304 K HA 0.461 4.784 4.320 0.004 0.000 0.249 304 K C -1.104 175.406 176.600 -0.151 0.000 0.942 304 K CA -0.704 55.463 56.287 -0.200 0.000 0.808 304 K CB 2.095 34.342 32.500 -0.422 0.000 1.189 304 K HN 0.890 nan 8.250 nan 0.000 0.428 305 N N 3.831 122.438 118.700 -0.156 0.000 2.437 305 N HA 0.106 4.848 4.740 0.004 0.000 0.259 305 N C -0.303 175.173 175.510 -0.057 0.000 0.983 305 N CA -0.345 52.716 53.050 0.018 0.000 0.937 305 N CB 0.470 38.987 38.487 0.050 0.000 1.122 305 N HN 0.660 nan 8.380 nan 0.000 0.499 306 W N 2.003 123.386 121.300 0.139 0.000 2.961 306 W HA 0.103 4.765 4.660 0.003 0.000 0.240 306 W C 1.923 178.505 176.519 0.105 0.000 1.305 306 W CA -0.104 57.318 57.345 0.128 0.000 1.465 306 W CB 0.304 29.863 29.460 0.165 0.000 1.135 306 W HN 0.648 nan 8.180 nan 0.000 0.688 307 E N -0.495 119.845 120.200 0.233 0.000 2.389 307 E HA -0.068 4.285 4.350 0.004 0.000 0.199 307 E C 1.699 178.319 176.600 0.034 0.000 0.978 307 E CA 1.471 57.915 56.400 0.073 0.000 0.912 307 E CB 0.304 29.983 29.700 -0.036 0.000 0.907 307 E HN 0.208 nan 8.360 nan 0.000 0.494 308 T N -3.197 111.373 114.554 0.027 0.000 3.043 308 T HA 0.154 4.507 4.350 0.004 0.000 0.272 308 T C 0.318 174.991 174.700 -0.045 0.000 0.990 308 T CA 0.287 62.383 62.100 -0.006 0.000 0.897 308 T CB 0.428 69.295 68.868 -0.001 0.000 1.111 308 T HN -0.042 nan 8.240 nan 0.000 0.529 309 D N 0.273 120.620 120.400 -0.088 0.000 2.978 309 D HA -0.132 4.510 4.640 0.004 0.000 0.205 309 D C 0.069 176.276 176.300 -0.154 0.000 1.093 309 D CA 0.739 54.644 54.000 -0.159 0.000 1.006 309 D CB -1.871 38.860 40.800 -0.114 0.000 1.116 309 D HN 0.492 nan 8.370 nan 0.000 0.419 310 V N 0.792 120.639 119.914 -0.112 0.000 2.617 310 V HA 0.135 4.257 4.120 0.004 0.000 0.304 310 V C 0.984 176.995 176.094 -0.139 0.000 1.040 310 V CA 0.136 62.374 62.300 -0.105 0.000 1.149 310 V CB 1.405 33.181 31.823 -0.079 0.000 0.914 310 V HN -0.024 nan 8.190 nan 0.000 0.487 311 V N 6.612 126.448 119.914 -0.130 0.000 2.628 311 V HA 0.570 4.693 4.120 0.004 0.000 0.306 311 V C -0.105 175.911 176.094 -0.129 0.000 1.045 311 V CA -0.583 61.636 62.300 -0.134 0.000 0.905 311 V CB 1.868 33.622 31.823 -0.114 0.000 0.997 311 V HN 0.634 nan 8.190 nan 0.000 0.436 312 L N 2.547 123.671 121.223 -0.165 0.000 2.333 312 L HA 0.711 5.054 4.340 0.004 0.000 0.263 312 L C -0.334 176.534 176.870 -0.004 0.000 1.014 312 L CA -0.496 54.225 54.840 -0.200 0.000 0.820 312 L CB 2.713 44.362 42.059 -0.683 0.000 1.352 312 L HN 0.551 nan 8.230 nan 0.000 0.421 313 T N -0.087 114.575 114.554 0.181 0.000 2.792 313 T HA 0.245 4.597 4.350 0.004 0.000 0.280 313 T C -0.961 173.995 174.700 0.427 0.000 0.990 313 T CA -0.478 61.798 62.100 0.293 0.000 0.960 313 T CB 1.624 70.653 68.868 0.268 0.000 0.939 313 T HN 0.435 nan 8.240 nan 0.000 0.439 314 D N 2.055 122.685 120.400 0.384 0.000 2.256 314 D HA 0.288 4.931 4.640 0.004 0.000 0.240 314 D C 0.737 177.138 176.300 0.169 0.000 1.062 314 D CA -0.404 53.760 54.000 0.272 0.000 0.832 314 D CB 1.716 42.712 40.800 0.327 0.000 1.135 314 D HN 0.628 nan 8.370 nan 0.000 0.484 315 T N 1.006 115.528 114.554 -0.053 0.000 2.955 315 T HA -0.029 4.324 4.350 0.004 0.000 0.251 315 T C 1.865 176.307 174.700 -0.429 0.000 1.002 315 T CA -0.234 61.658 62.100 -0.346 0.000 0.970 315 T CB 0.069 68.710 68.868 -0.378 0.000 1.091 315 T HN 0.244 nan 8.240 nan 0.000 0.495 316 L N 3.349 124.421 121.223 -0.253 0.000 2.127 316 L HA -0.136 4.207 4.340 0.004 0.000 0.211 316 L C 2.559 179.177 176.870 -0.421 0.000 1.089 316 L CA 1.975 56.670 54.840 -0.243 0.000 0.757 316 L CB -0.921 41.080 42.059 -0.095 0.000 0.899 316 L HN 0.595 nan 8.230 nan 0.000 0.434 317 H N -1.197 117.482 119.070 -0.652 0.000 2.541 317 H HA -0.146 4.412 4.556 0.004 0.000 0.289 317 H C 1.810 176.790 175.328 -0.580 0.000 1.054 317 H CA 1.296 56.648 56.048 -1.160 0.000 1.250 317 H CB -0.676 28.458 29.762 -1.046 0.000 1.369 317 H HN 0.456 nan 8.280 nan 0.000 0.578 318 L N 0.296 120.995 121.223 -0.874 0.000 2.551 318 L HA -0.034 4.309 4.340 0.004 0.000 0.228 318 L C 1.410 178.090 176.870 -0.317 0.000 1.153 318 L CA 0.594 55.093 54.840 -0.569 0.000 0.851 318 L CB -0.048 41.671 42.059 -0.567 0.000 0.959 318 L HN 0.070 nan 8.230 nan 0.000 0.451 319 K N -0.463 119.768 120.400 -0.282 0.000 2.372 319 K HA 0.161 4.483 4.320 0.004 0.000 0.200 319 K C 0.600 177.138 176.600 -0.103 0.000 1.022 319 K CA 0.042 56.234 56.287 -0.157 0.000 1.125 319 K CB 0.556 32.982 32.500 -0.123 0.000 0.855 319 K HN -0.013 nan 8.250 nan 0.000 0.524 320 S N 1.268 116.884 115.700 -0.140 0.000 2.505 320 S HA 0.143 4.616 4.470 0.004 0.000 0.276 320 S C 1.095 175.681 174.600 -0.022 0.000 1.274 320 S CA 0.005 58.177 58.200 -0.048 0.000 1.053 320 S CB 0.610 63.767 63.200 -0.072 0.000 0.919 320 S HN 0.436 nan 8.310 nan 0.000 0.490 321 T N 3.708 118.267 114.554 0.009 0.000 3.098 321 T HA 0.309 4.662 4.350 0.004 0.000 0.246 321 T C 0.893 175.604 174.700 0.018 0.000 0.983 321 T CA -0.320 61.784 62.100 0.007 0.000 1.094 321 T CB -0.611 68.261 68.868 0.006 0.000 1.035 321 T HN 0.512 nan 8.240 nan 0.000 0.456 322 L N 2.059 123.298 121.223 0.026 0.000 2.483 322 L HA 0.233 4.575 4.340 0.004 0.000 0.277 322 L C 0.580 177.471 176.870 0.035 0.000 1.248 322 L CA -0.072 54.784 54.840 0.027 0.000 0.825 322 L CB 0.069 42.143 42.059 0.024 0.000 1.096 322 L HN 0.347 nan 8.230 nan 0.000 0.512 323 E N -0.407 119.811 120.200 0.031 0.000 2.349 323 E HA 0.104 4.457 4.350 0.004 0.000 0.262 323 E C 0.529 177.154 176.600 0.042 0.000 1.088 323 E CA 0.168 56.589 56.400 0.033 0.000 0.899 323 E CB 1.097 30.812 29.700 0.026 0.000 1.044 323 E HN 0.729 nan 8.360 nan 0.000 0.420 324 T N -1.966 112.616 114.554 0.045 0.000 3.023 324 T HA 0.258 4.611 4.350 0.004 0.000 0.249 324 T C 1.350 176.077 174.700 0.044 0.000 1.050 324 T CA 0.388 62.518 62.100 0.050 0.000 1.088 324 T CB 0.345 69.249 68.868 0.060 0.000 0.946 324 T HN 0.750 nan 8.240 nan 0.000 0.480 325 G N 0.387 109.210 108.800 0.038 0.000 2.238 325 G HA2 -0.208 3.755 3.960 0.004 0.000 0.217 325 G HA3 -0.208 3.755 3.960 0.004 0.000 0.217 325 G C 0.265 175.185 174.900 0.034 0.000 0.996 325 G CA -0.215 44.906 45.100 0.035 0.000 0.632 325 G HN 0.750 nan 8.290 nan 0.000 0.503 326 C N 1.137 120.458 119.300 0.035 0.000 2.325 326 C HA 0.980 5.443 4.460 0.004 0.000 0.370 326 C C 0.960 175.964 174.990 0.024 0.000 1.217 326 C CA 0.492 59.530 59.018 0.033 0.000 2.254 326 C CB 1.103 28.863 27.740 0.035 0.000 2.282 326 C HN 1.062 nan 8.230 nan 0.000 0.564 327 T N -1.812 112.756 114.554 0.022 0.000 2.696 327 T HA 0.399 4.751 4.350 0.004 0.000 0.291 327 T C -0.007 174.689 174.700 -0.008 0.000 1.095 327 T CA -0.421 61.677 62.100 -0.002 0.000 1.026 327 T CB 1.033 69.898 68.868 -0.004 0.000 1.390 327 T HN 0.458 nan 8.240 nan 0.000 0.513 328 E N -0.674 119.483 120.200 -0.072 0.000 2.482 328 E HA 0.115 4.468 4.350 0.004 0.000 0.196 328 E C 1.139 177.770 176.600 0.052 0.000 1.047 328 E CA 0.868 57.232 56.400 -0.059 0.000 0.869 328 E CB -0.287 29.327 29.700 -0.145 0.000 0.836 328 E HN 0.763 nan 8.360 nan 0.000 0.520 329 H N -1.325 117.749 119.070 0.007 0.000 2.885 329 H HA 0.403 4.962 4.556 0.004 0.000 0.260 329 H C 0.028 175.359 175.328 0.005 0.000 0.985 329 H CA -0.219 55.833 56.048 0.006 0.000 1.210 329 H CB 1.475 31.241 29.762 0.006 0.000 1.466 329 H HN 0.008 nan 8.280 nan 0.000 0.493 330 I N 0.659 121.304 120.570 0.125 0.000 2.722 330 I HA 0.193 4.365 4.170 0.004 0.000 0.292 330 I C -1.432 174.714 176.117 0.049 0.000 1.267 330 I CA -0.824 60.519 61.300 0.071 0.000 1.036 330 I CB 2.121 40.159 38.000 0.063 0.000 1.281 330 I HN 0.079 nan 8.210 nan 0.000 0.423 331 C N 7.871 127.191 119.300 0.035 0.000 2.295 331 C HA 0.530 4.993 4.460 0.004 0.000 0.331 331 C C 0.785 175.793 174.990 0.031 0.000 1.280 331 C CA -0.538 58.497 59.018 0.029 0.000 1.746 331 C CB 0.558 28.307 27.740 0.015 0.000 2.328 331 C HN 0.805 nan 8.230 nan 0.000 0.521 332 M N 5.023 124.645 119.600 0.037 0.000 2.655 332 M HA 0.187 4.669 4.480 0.004 0.000 0.311 332 M C 1.762 178.095 176.300 0.055 0.000 1.229 332 M CA 0.076 55.402 55.300 0.043 0.000 0.972 332 M CB -0.185 32.440 32.600 0.042 0.000 1.366 332 M HN 1.018 nan 8.290 nan 0.000 0.500 333 G N 1.370 110.202 108.800 0.054 0.000 2.485 333 G HA2 -0.205 3.758 3.960 0.004 0.000 0.221 333 G HA3 -0.205 3.758 3.960 0.004 0.000 0.221 333 G C 1.357 176.324 174.900 0.110 0.000 1.115 333 G CA 1.441 46.585 45.100 0.074 0.000 0.751 333 G HN 0.589 nan 8.290 nan 0.000 0.567 334 S N -0.481 115.278 115.700 0.098 0.000 2.568 334 S HA 0.404 4.877 4.470 0.004 0.000 0.232 334 S C 0.479 175.151 174.600 0.120 0.000 0.975 334 S CA -0.662 57.613 58.200 0.126 0.000 0.949 334 S CB 0.228 63.485 63.200 0.094 0.000 0.829 334 S HN 0.009 nan 8.310 nan 0.000 0.479 335 I N 2.530 123.160 120.570 0.099 0.000 2.416 335 I HA 0.243 4.415 4.170 0.004 0.000 0.288 335 I C 1.419 177.597 176.117 0.102 0.000 1.051 335 I CA -0.161 61.187 61.300 0.081 0.000 1.375 335 I CB 0.743 38.776 38.000 0.055 0.000 1.407 335 I HN 0.310 nan 8.210 nan 0.000 0.516 336 M N 7.062 126.722 119.600 0.100 0.000 2.086 336 M HA -0.043 4.439 4.480 0.004 0.000 0.261 336 M C 0.331 176.616 176.300 -0.025 0.000 1.067 336 M CA 2.110 57.476 55.300 0.111 0.000 1.116 336 M CB 0.160 32.815 32.600 0.093 0.000 1.348 336 M HN 0.467 nan 8.290 nan 0.000 0.407 337 L N 0.825 122.010 121.223 -0.063 0.000 2.457 337 L HA 0.426 4.769 4.340 0.004 0.000 0.252 337 L C -2.132 174.724 176.870 -0.023 0.000 1.132 337 L CA -1.863 52.909 54.840 -0.114 0.000 0.938 337 L CB 0.122 42.066 42.059 -0.192 0.000 1.246 337 L HN 0.126 nan 8.230 nan 0.000 0.476 349 R N 2.882 123.373 120.500 -0.015 0.000 2.707 349 R HA 0.619 4.962 4.340 0.004 0.000 0.270 349 R C 0.238 176.543 176.300 0.009 0.000 1.083 349 R CA 0.328 56.427 56.100 -0.003 0.000 1.182 349 R CB 1.170 31.467 30.300 -0.004 0.000 1.084 349 R HN 0.886 nan 8.270 nan 0.000 0.528 350 T N -2.101 112.464 114.554 0.019 0.000 2.925 350 T HA 0.242 4.595 4.350 0.004 0.000 0.285 350 T C 0.899 175.624 174.700 0.042 0.000 1.021 350 T CA -1.036 61.080 62.100 0.026 0.000 1.042 350 T CB 1.722 70.603 68.868 0.022 0.000 1.037 350 T HN 0.445 nan 8.240 nan 0.000 0.481 351 K N 0.777 121.206 120.400 0.047 0.000 2.059 351 K HA -0.249 4.073 4.320 0.004 0.000 0.212 351 K C 1.761 178.407 176.600 0.077 0.000 1.050 351 K CA 2.169 58.497 56.287 0.067 0.000 0.927 351 K CB -0.445 32.085 32.500 0.050 0.000 0.714 351 K HN 0.837 nan 8.250 nan 0.000 0.447 352 D N 1.397 121.829 120.400 0.054 0.000 2.205 352 D HA -0.251 4.391 4.640 0.004 0.000 0.190 352 D C 1.958 178.299 176.300 0.068 0.000 1.002 352 D CA 2.339 56.370 54.000 0.052 0.000 0.848 352 D CB -0.193 40.627 40.800 0.034 0.000 0.975 352 D HN 0.385 nan 8.370 nan 0.000 0.449 353 Q N -0.631 119.201 119.800 0.055 0.000 2.436 353 Q HA -0.080 4.263 4.340 0.004 0.000 0.209 353 Q C 2.164 178.201 176.000 0.061 0.000 0.965 353 Q CA 0.523 56.357 55.803 0.051 0.000 0.910 353 Q CB -0.186 28.572 28.738 0.033 0.000 0.980 353 Q HN 0.405 nan 8.270 nan 0.000 0.491 354 L N -0.060 121.213 121.223 0.083 0.000 2.102 354 L HA 0.073 4.415 4.340 0.004 0.000 0.202 354 L C 2.053 178.975 176.870 0.087 0.000 1.076 354 L CA 1.241 56.138 54.840 0.094 0.000 0.761 354 L CB -0.611 41.520 42.059 0.121 0.000 0.921 354 L HN 0.149 nan 8.230 nan 0.000 0.444 355 F N 1.887 121.847 119.950 0.016 0.000 2.161 355 F HA -0.091 4.438 4.527 0.004 0.000 0.300 355 F C -0.589 175.211 175.800 0.000 0.000 1.089 355 F CA 1.630 59.620 58.000 -0.017 0.000 1.282 355 F CB -1.273 37.709 39.000 -0.031 0.000 1.010 355 F HN 0.196 nan 8.300 nan 0.000 0.485 356 P HA -0.181 nan 4.420 nan 0.000 0.217 356 P C 2.047 179.308 177.300 -0.065 0.000 1.150 356 P CA 1.623 64.728 63.100 0.007 0.000 0.832 356 P CB -0.194 31.546 31.700 0.066 0.000 0.787 357 L N -0.607 120.594 121.223 -0.037 0.000 2.093 357 L HA -0.109 4.234 4.340 0.004 0.000 0.208 357 L C 2.804 179.668 176.870 -0.010 0.000 1.085 357 L CA 1.507 56.345 54.840 -0.003 0.000 0.755 357 L CB -1.119 40.952 42.059 0.019 0.000 0.904 357 L HN -0.047 nan 8.230 nan 0.000 0.435 358 A N 0.142 122.876 122.820 -0.143 0.000 1.898 358 A HA -0.232 4.090 4.320 0.004 0.000 0.216 358 A C 2.392 179.825 177.584 -0.251 0.000 1.181 358 A CA 1.785 53.696 52.037 -0.211 0.000 0.620 358 A CB -0.384 18.245 19.000 -0.618 0.000 0.819 358 A HN 0.301 nan 8.150 nan 0.000 0.442 359 K N -0.009 120.093 120.400 -0.496 0.000 2.057 359 K HA -0.194 4.128 4.320 0.004 0.000 0.207 359 K C 1.876 178.445 176.600 -0.052 0.000 1.049 359 K CA 1.712 57.804 56.287 -0.325 0.000 0.931 359 K CB -0.191 32.117 32.500 -0.320 0.000 0.714 359 K HN 0.636 nan 8.250 nan 0.000 0.440 360 E N -0.197 120.000 120.200 -0.005 0.000 2.051 360 E HA -0.215 4.137 4.350 0.004 0.000 0.192 360 E C 1.880 178.542 176.600 0.103 0.000 0.991 360 E CA 1.405 57.842 56.400 0.063 0.000 0.799 360 E CB -0.273 29.465 29.700 0.064 0.000 0.748 360 E HN 0.318 nan 8.360 nan 0.000 0.449 361 F N 1.605 121.561 119.950 0.011 0.000 2.102 361 F HA -0.154 4.375 4.527 0.004 0.000 0.298 361 F C 1.906 177.753 175.800 0.079 0.000 1.105 361 F CA 1.322 59.354 58.000 0.054 0.000 1.239 361 F CB -0.195 38.841 39.000 0.060 0.000 0.991 361 F HN -0.104 nan 8.300 nan 0.000 0.474 362 L N -0.071 121.063 121.223 -0.147 0.000 2.141 362 L HA -0.188 4.154 4.340 0.004 0.000 0.209 362 L C 2.083 178.915 176.870 -0.064 0.000 1.094 362 L CA 1.163 55.925 54.840 -0.131 0.000 0.763 362 L CB -0.826 41.284 42.059 0.086 0.000 0.908 362 L HN 0.084 nan 8.230 nan 0.000 0.437 363 D N -0.115 120.301 120.400 0.026 0.000 2.097 363 D HA -0.186 4.457 4.640 0.004 0.000 0.195 363 D C 2.300 178.622 176.300 0.036 0.000 0.989 363 D CA 1.123 55.217 54.000 0.157 0.000 0.827 363 D CB -0.144 40.853 40.800 0.327 0.000 0.966 363 D HN 0.366 nan 8.370 nan 0.000 0.456 364 Q N -0.733 119.021 119.800 -0.077 0.000 2.084 364 Q HA -0.196 4.147 4.340 0.004 0.000 0.202 364 Q C 2.051 177.843 176.000 -0.348 0.000 0.978 364 Q CA 1.144 56.867 55.803 -0.132 0.000 0.844 364 Q CB -0.252 28.456 28.738 -0.051 0.000 0.898 364 Q HN 0.373 nan 8.270 nan 0.000 0.426 365 Y N 0.022 119.868 120.300 -0.757 0.000 2.114 365 Y HA -0.294 4.258 4.550 0.004 0.000 0.284 365 Y C 1.746 177.134 175.900 -0.853 0.000 1.143 365 Y CA 1.562 58.938 58.100 -1.208 0.000 1.135 365 Y CB -0.569 37.131 38.460 -1.268 0.000 0.980 365 Y HN 0.085 nan 8.280 nan 0.000 0.499 366 Y N -0.093 119.770 120.300 -0.729 0.000 2.274 366 Y HA -0.232 4.320 4.550 0.004 0.000 0.290 366 Y C 2.777 178.425 175.900 -0.421 0.000 1.145 366 Y CA 1.760 59.436 58.100 -0.708 0.000 1.203 366 Y CB -0.462 37.423 38.460 -0.958 0.000 0.984 366 Y HN 0.114 nan 8.280 nan 0.000 0.533 367 S N -0.580 115.037 115.700 -0.138 0.000 2.355 367 S HA -0.240 4.232 4.470 0.004 0.000 0.222 367 S C 2.306 176.793 174.600 -0.188 0.000 1.031 367 S CA 1.347 59.503 58.200 -0.073 0.000 0.993 367 S CB -0.787 62.352 63.200 -0.101 0.000 0.859 367 S HN 0.651 nan 8.310 nan 0.000 0.453 368 S N 2.987 118.514 115.700 -0.289 0.000 2.380 368 S HA -0.182 4.291 4.470 0.004 0.000 0.229 368 S C 1.748 176.194 174.600 -0.256 0.000 1.043 368 S CA 1.614 59.678 58.200 -0.227 0.000 1.038 368 S CB -1.017 62.033 63.200 -0.248 0.000 0.872 368 S HN 0.723 nan 8.310 nan 0.000 0.456 369 I N -2.340 117.956 120.570 -0.455 0.000 3.735 369 I HA 0.367 4.539 4.170 0.004 0.000 0.310 369 I C 0.190 176.186 176.117 -0.203 0.000 1.270 369 I CA -0.280 60.804 61.300 -0.360 0.000 1.207 369 I CB -0.641 37.021 38.000 -0.563 0.000 1.013 369 I HN 0.072 nan 8.210 nan 0.000 0.452 370 K N 2.028 122.340 120.400 -0.145 0.000 3.150 370 K HA -0.132 4.190 4.320 0.004 0.000 0.267 370 K C -0.099 176.495 176.600 -0.011 0.000 1.028 370 K CA 0.268 56.523 56.287 -0.054 0.000 0.753 370 K CB -0.841 31.634 32.500 -0.042 0.000 1.288 370 K HN 0.492 nan 8.250 nan 0.000 0.473 371 R N -0.003 120.509 120.500 0.020 0.000 2.592 371 R HA 0.125 4.468 4.340 0.004 0.000 0.439 371 R C -0.211 176.192 176.300 0.171 0.000 0.995 371 R CA -0.396 55.763 56.100 0.098 0.000 1.141 371 R CB 0.007 30.393 30.300 0.142 0.000 1.495 371 R HN 0.191 nan 8.270 nan 0.000 0.579 372 F N 1.469 121.440 119.950 0.035 0.000 2.608 372 F HA 0.225 4.754 4.527 0.004 0.000 0.380 372 F C 1.507 177.421 175.800 0.190 0.000 1.083 372 F CA 2.016 60.093 58.000 0.129 0.000 1.266 372 F CB 0.682 39.709 39.000 0.045 0.000 1.076 372 F HN 0.539 nan 8.300 nan 0.000 0.574 373 G N 3.095 111.766 108.800 -0.214 0.000 2.184 373 G HA2 -0.322 3.640 3.960 0.004 0.000 0.264 373 G HA3 -0.322 3.640 3.960 0.004 0.000 0.264 373 G C 0.427 175.226 174.900 -0.169 0.000 0.975 373 G CA 0.450 45.361 45.100 -0.316 0.000 0.642 373 G HN 1.207 nan 8.290 nan 0.000 0.536 374 S N -0.467 115.191 115.700 -0.070 0.000 2.606 374 S HA 0.412 4.885 4.470 0.004 0.000 0.257 374 S C 1.425 175.951 174.600 -0.124 0.000 1.327 374 S CA 0.743 58.907 58.200 -0.059 0.000 0.984 374 S CB 1.432 64.632 63.200 0.001 0.000 0.941 374 S HN 0.500 nan 8.310 nan 0.000 0.576 375 K N 0.434 120.782 120.400 -0.087 0.000 2.057 375 K HA -0.073 4.249 4.320 0.004 0.000 0.206 375 K C 2.337 178.870 176.600 -0.111 0.000 1.050 375 K CA 1.138 57.366 56.287 -0.098 0.000 0.935 375 K CB -0.928 31.537 32.500 -0.058 0.000 0.715 375 K HN 0.746 nan 8.250 nan 0.000 0.439 376 A N 0.874 123.651 122.820 -0.072 0.000 1.892 376 A HA -0.272 4.050 4.320 0.004 0.000 0.218 376 A C 2.050 179.479 177.584 -0.259 0.000 1.188 376 A CA 2.000 54.007 52.037 -0.051 0.000 0.631 376 A CB -1.109 17.945 19.000 0.091 0.000 0.822 376 A HN 0.656 nan 8.150 nan 0.000 0.447 377 H N -1.502 117.156 119.070 -0.686 0.000 2.321 377 H HA -0.129 4.430 4.556 0.004 0.000 0.300 377 H C 2.079 177.022 175.328 -0.641 0.000 1.087 377 H CA 1.543 56.844 56.048 -1.244 0.000 1.319 377 H CB -0.069 29.082 29.762 -1.019 0.000 1.379 377 H HN 0.344 nan 8.280 nan 0.000 0.501 378 M N 0.778 120.118 119.600 -0.433 0.000 2.132 378 M HA -0.139 4.343 4.480 0.004 0.000 0.263 378 M C 1.663 177.842 176.300 -0.201 0.000 1.065 378 M CA 1.037 56.118 55.300 -0.365 0.000 1.122 378 M CB -0.684 31.736 32.600 -0.300 0.000 1.365 378 M HN 0.342 nan 8.290 nan 0.000 0.411 379 D N -0.014 120.296 120.400 -0.150 0.000 2.097 379 D HA -0.169 4.473 4.640 0.004 0.000 0.195 379 D C 2.058 178.331 176.300 -0.045 0.000 0.989 379 D CA 1.227 55.179 54.000 -0.079 0.000 0.827 379 D CB -0.339 40.432 40.800 -0.049 0.000 0.966 379 D HN 0.139 nan 8.370 nan 0.000 0.456 380 R N 0.868 121.340 120.500 -0.047 0.000 2.096 380 R HA -0.073 4.269 4.340 0.004 0.000 0.240 380 R C 2.376 178.695 176.300 0.032 0.000 1.139 380 R CA 1.057 57.174 56.100 0.029 0.000 0.952 380 R CB -0.905 29.455 30.300 0.100 0.000 0.854 380 R HN 0.207 nan 8.270 nan 0.000 0.436 381 L N 0.028 121.251 121.223 -0.001 0.000 2.046 381 L HA -0.145 4.198 4.340 0.004 0.000 0.208 381 L C 2.595 179.536 176.870 0.119 0.000 1.077 381 L CA 1.916 56.796 54.840 0.066 0.000 0.747 381 L CB -0.521 41.548 42.059 0.017 0.000 0.896 381 L HN 0.411 nan 8.230 nan 0.000 0.432 382 E N 0.119 120.331 120.200 0.019 0.000 2.072 382 E HA -0.270 4.082 4.350 0.004 0.000 0.191 382 E C 2.076 178.684 176.600 0.014 0.000 0.985 382 E CA 1.141 57.536 56.400 -0.008 0.000 0.801 382 E CB 0.107 29.780 29.700 -0.045 0.000 0.750 382 E HN 0.439 nan 8.360 nan 0.000 0.452 383 E N -0.082 120.133 120.200 0.025 0.000 2.038 383 E HA -0.189 4.163 4.350 0.004 0.000 0.195 383 E C 2.113 178.748 176.600 0.058 0.000 1.000 383 E CA 1.553 57.977 56.400 0.038 0.000 0.803 383 E CB 0.104 29.833 29.700 0.048 0.000 0.750 383 E HN 0.135 nan 8.360 nan 0.000 0.448 384 V N 1.784 121.735 119.914 0.063 0.000 2.343 384 V HA -0.294 3.828 4.120 0.004 0.000 0.247 384 V C 2.366 178.531 176.094 0.119 0.000 1.051 384 V CA 2.128 64.439 62.300 0.017 0.000 1.036 384 V CB -0.887 30.820 31.823 -0.195 0.000 0.654 384 V HN 0.437 nan 8.190 nan 0.000 0.451 385 N N 0.086 118.943 118.700 0.263 0.000 2.036 385 N HA -0.262 4.480 4.740 0.004 0.000 0.195 385 N C 1.966 177.471 175.510 -0.009 0.000 1.037 385 N CA 1.717 54.830 53.050 0.104 0.000 0.855 385 N CB -0.060 38.249 38.487 -0.297 0.000 1.033 385 N HN 0.478 nan 8.380 nan 0.000 0.423 386 K N 0.693 121.086 120.400 -0.012 0.000 2.063 386 K HA -0.181 4.142 4.320 0.004 0.000 0.208 386 K C 2.021 178.636 176.600 0.025 0.000 1.048 386 K CA 1.276 57.556 56.287 -0.011 0.000 0.928 386 K CB -0.157 32.338 32.500 -0.008 0.000 0.713 386 K HN 0.326 nan 8.250 nan 0.000 0.442 387 E N 0.796 121.031 120.200 0.060 0.000 2.110 387 E HA -0.182 4.170 4.350 0.004 0.000 0.193 387 E C 1.968 178.630 176.600 0.103 0.000 0.988 387 E CA 0.969 57.421 56.400 0.088 0.000 0.804 387 E CB 0.029 29.808 29.700 0.131 0.000 0.745 387 E HN 0.262 nan 8.360 nan 0.000 0.458 388 I N 1.244 121.887 120.570 0.121 0.000 2.202 388 I HA -0.278 3.895 4.170 0.004 0.000 0.242 388 I C 2.561 178.723 176.117 0.074 0.000 1.091 388 I CA 1.514 62.894 61.300 0.133 0.000 1.368 388 I CB -0.493 37.618 38.000 0.185 0.000 1.058 388 I HN 0.210 nan 8.210 nan 0.000 0.410 389 E N 0.596 120.818 120.200 0.036 0.000 2.118 389 E HA -0.259 4.094 4.350 0.004 0.000 0.195 389 E C 2.155 178.763 176.600 0.012 0.000 0.992 389 E CA 1.789 58.192 56.400 0.006 0.000 0.804 389 E CB -0.358 29.323 29.700 -0.031 0.000 0.741 389 E HN 0.374 nan 8.360 nan 0.000 0.458 390 S N 0.294 116.005 115.700 0.020 0.000 2.377 390 S HA -0.085 4.388 4.470 0.004 0.000 0.223 390 S C 2.097 176.712 174.600 0.025 0.000 1.030 390 S CA 1.574 59.786 58.200 0.019 0.000 0.970 390 S CB -0.286 62.926 63.200 0.020 0.000 0.830 390 S HN 0.556 nan 8.310 nan 0.000 0.473 391 T N -3.428 111.149 114.554 0.039 0.000 3.040 391 T HA 0.412 4.764 4.350 0.004 0.000 0.266 391 T C 0.732 175.453 174.700 0.036 0.000 1.005 391 T CA 0.744 62.864 62.100 0.034 0.000 0.906 391 T CB 0.111 69.002 68.868 0.039 0.000 1.082 391 T HN 0.283 nan 8.240 nan 0.000 0.531 392 S N -0.474 115.256 115.700 0.049 0.000 2.857 392 S HA -0.152 4.321 4.470 0.004 0.000 0.268 392 S C 0.318 174.961 174.600 0.071 0.000 1.297 392 S CA 1.494 59.724 58.200 0.051 0.000 1.280 392 S CB -1.851 61.364 63.200 0.026 0.000 1.562 392 S HN 0.995 nan 8.310 nan 0.000 0.661 393 T N -0.894 113.715 114.554 0.092 0.000 2.612 393 T HA 0.710 5.063 4.350 0.004 0.000 0.296 393 T C -2.112 172.726 174.700 0.229 0.000 1.148 393 T CA 0.082 62.248 62.100 0.111 0.000 1.077 393 T CB 1.520 70.381 68.868 -0.012 0.000 1.591 393 T HN 0.819 nan 8.240 nan 0.000 0.479 394 Y N -0.468 119.832 120.300 -0.001 0.000 2.662 394 Y HA 0.733 5.286 4.550 0.004 0.000 0.334 394 Y C -1.600 174.307 175.900 0.011 0.000 1.185 394 Y CA -1.228 56.883 58.100 0.019 0.000 1.074 394 Y CB 0.847 39.334 38.460 0.045 0.000 1.330 394 Y HN 0.390 nan 8.280 nan 0.000 0.458 395 Q N 2.897 122.739 119.800 0.069 0.000 2.245 395 Q HA 0.527 4.869 4.340 0.004 0.000 0.256 395 Q C -0.884 175.174 176.000 0.098 0.000 0.942 395 Q CA -0.805 54.992 55.803 -0.010 0.000 0.896 395 Q CB 2.711 31.470 28.738 0.035 0.000 1.272 395 Q HN 0.840 nan 8.270 nan 0.000 0.442 396 L N 1.816 123.061 121.223 0.036 0.000 2.375 396 L HA 0.315 4.658 4.340 0.004 0.000 0.271 396 L C 0.736 177.640 176.870 0.056 0.000 1.107 396 L CA -0.707 54.194 54.840 0.100 0.000 0.806 396 L CB 0.485 42.577 42.059 0.055 0.000 1.146 396 L HN 0.205 nan 8.230 nan 0.000 0.447 397 K N 1.169 121.596 120.400 0.044 0.000 2.138 397 K HA 0.062 4.385 4.320 0.004 0.000 0.251 397 K C 0.409 176.989 176.600 -0.034 0.000 1.015 397 K CA -0.370 55.921 56.287 0.007 0.000 0.917 397 K CB 0.701 33.198 32.500 -0.004 0.000 1.021 397 K HN 0.456 nan 8.250 nan 0.000 0.485 398 D N 0.672 121.053 120.400 -0.031 0.000 2.116 398 D HA -0.171 4.471 4.640 0.004 0.000 0.193 398 D C 1.695 177.961 176.300 -0.057 0.000 0.998 398 D CA 2.280 56.252 54.000 -0.047 0.000 0.836 398 D CB -0.376 40.406 40.800 -0.030 0.000 0.951 398 D HN 0.746 nan 8.370 nan 0.000 0.449 399 T N -0.993 113.528 114.554 -0.056 0.000 2.759 399 T HA -0.158 4.194 4.350 0.004 0.000 0.269 399 T C 1.727 176.340 174.700 -0.146 0.000 1.042 399 T CA 1.245 63.314 62.100 -0.052 0.000 1.140 399 T CB -0.375 68.487 68.868 -0.010 0.000 0.864 399 T HN 0.278 nan 8.240 nan 0.000 0.455 400 E N 0.790 120.817 120.200 -0.288 0.000 2.107 400 E HA 0.060 4.413 4.350 0.004 0.000 0.191 400 E C 2.117 178.747 176.600 0.050 0.000 0.982 400 E CA 0.700 56.924 56.400 -0.292 0.000 0.809 400 E CB -0.274 29.309 29.700 -0.195 0.000 0.756 400 E HN 0.321 nan 8.360 nan 0.000 0.459 401 L N 1.260 122.461 121.223 -0.036 0.000 2.017 401 L HA -0.159 4.184 4.340 0.004 0.000 0.208 401 L C 2.116 178.946 176.870 -0.066 0.000 1.073 401 L CA 1.500 56.276 54.840 -0.107 0.000 0.745 401 L CB -0.203 41.741 42.059 -0.190 0.000 0.894 401 L HN 0.085 nan 8.230 nan 0.000 0.432 402 I N -1.619 118.936 120.570 -0.025 0.000 2.163 402 I HA -0.371 3.802 4.170 0.004 0.000 0.243 402 I C 2.402 178.592 176.117 0.123 0.000 1.085 402 I CA 1.895 63.203 61.300 0.014 0.000 1.347 402 I CB -0.551 37.461 38.000 0.020 0.000 1.044 402 I HN 0.364 nan 8.210 nan 0.000 0.408 403 Y N 1.685 122.043 120.300 0.096 0.000 2.165 403 Y HA -0.218 4.334 4.550 0.004 0.000 0.286 403 Y C 2.360 178.430 175.900 0.284 0.000 1.155 403 Y CA 1.661 59.898 58.100 0.228 0.000 1.164 403 Y CB -0.859 37.718 38.460 0.195 0.000 0.978 403 Y HN 0.095 nan 8.280 nan 0.000 0.513 404 G N -0.135 108.793 108.800 0.214 0.000 2.433 404 G HA2 -0.276 3.687 3.960 0.004 0.000 0.216 404 G HA3 -0.276 3.687 3.960 0.004 0.000 0.216 404 G C 1.844 176.705 174.900 -0.065 0.000 1.186 404 G CA 1.185 46.336 45.100 0.084 0.000 0.779 404 G HN 0.627 nan 8.290 nan 0.000 0.543 405 A N 0.868 123.643 122.820 -0.074 0.000 1.883 405 A HA -0.046 4.276 4.320 0.004 0.000 0.217 405 A C 2.305 179.919 177.584 0.050 0.000 1.186 405 A CA 2.079 54.071 52.037 -0.075 0.000 0.624 405 A CB -0.433 18.530 19.000 -0.061 0.000 0.822 405 A HN 0.379 nan 8.150 nan 0.000 0.444 406 K N -1.487 118.988 120.400 0.124 0.000 2.103 406 K HA -0.190 4.132 4.320 0.004 0.000 0.207 406 K C 1.917 178.586 176.600 0.115 0.000 1.048 406 K CA 1.792 58.235 56.287 0.259 0.000 0.930 406 K CB -0.290 32.398 32.500 0.314 0.000 0.716 406 K HN 0.664 nan 8.250 nan 0.000 0.444 407 H N -0.370 118.623 119.070 -0.128 0.000 2.470 407 H HA 0.078 4.637 4.556 0.004 0.000 0.289 407 H C 1.848 177.037 175.328 -0.231 0.000 1.033 407 H CA 1.048 56.915 56.048 -0.302 0.000 1.331 407 H CB 0.033 29.521 29.762 -0.456 0.000 1.414 407 H HN 0.237 nan 8.280 nan 0.000 0.545 408 A N 0.367 123.087 122.820 -0.166 0.000 1.902 408 A HA -0.199 4.124 4.320 0.004 0.000 0.217 408 A C 2.025 179.588 177.584 -0.035 0.000 1.181 408 A CA 1.413 53.233 52.037 -0.360 0.000 0.623 408 A CB -0.914 17.439 19.000 -1.077 0.000 0.818 408 A HN 0.589 nan 8.150 nan 0.000 0.443 409 W N 0.917 122.197 121.300 -0.033 0.000 2.355 409 W HA -0.117 4.546 4.660 0.004 0.000 0.309 409 W C 2.340 178.802 176.519 -0.095 0.000 1.206 409 W CA 1.511 58.877 57.345 0.035 0.000 1.284 409 W CB -0.736 28.744 29.460 0.033 0.000 1.145 409 W HN 0.360 nan 8.180 nan 0.000 0.502 410 R N 0.295 120.687 120.500 -0.180 0.000 2.139 410 R HA -0.187 4.156 4.340 0.004 0.000 0.243 410 R C 1.323 177.420 176.300 -0.337 0.000 1.145 410 R CA 1.782 57.529 56.100 -0.588 0.000 0.976 410 R CB -0.465 29.022 30.300 -1.355 0.000 0.866 410 R HN 0.119 nan 8.270 nan 0.000 0.449 411 N N -0.056 118.524 118.700 -0.200 0.000 2.336 411 N HA 0.046 4.788 4.740 0.004 0.000 0.189 411 N C -0.512 174.960 175.510 -0.063 0.000 1.113 411 N CA 0.456 53.429 53.050 -0.129 0.000 0.858 411 N CB 0.894 39.317 38.487 -0.107 0.000 0.970 411 N HN 0.122 nan 8.380 nan 0.000 0.471 412 A N 1.160 123.988 122.820 0.013 0.000 2.655 412 A HA 0.174 4.496 4.320 0.004 0.000 0.297 412 A C 1.354 178.943 177.584 0.009 0.000 1.461 412 A CA -0.302 51.757 52.037 0.038 0.000 1.146 412 A CB -0.340 18.745 19.000 0.141 0.000 1.108 412 A HN 0.255 nan 8.150 nan 0.000 0.550 413 S N 2.262 117.933 115.700 -0.048 0.000 2.500 413 S HA -0.143 4.330 4.470 0.004 0.000 0.239 413 S C 1.386 175.967 174.600 -0.031 0.000 0.989 413 S CA 0.969 59.147 58.200 -0.036 0.000 0.951 413 S CB -0.198 62.949 63.200 -0.089 0.000 0.759 413 S HN 0.755 nan 8.310 nan 0.000 0.523 414 R N -0.373 120.077 120.500 -0.083 0.000 2.317 414 R HA 0.265 4.607 4.340 0.004 0.000 0.208 414 R C 0.010 176.346 176.300 0.061 0.000 0.914 414 R CA -0.060 56.005 56.100 -0.058 0.000 1.060 414 R CB -0.058 29.986 30.300 -0.426 0.000 1.015 414 R HN 0.410 nan 8.270 nan 0.000 0.498 415 C N 0.626 119.948 119.300 0.038 0.000 2.265 415 C HA 0.229 4.692 4.460 0.004 0.000 0.332 415 C C 1.873 176.856 174.990 -0.011 0.000 1.248 415 C CA -0.651 58.412 59.018 0.075 0.000 1.727 415 C CB 0.561 28.411 27.740 0.183 0.000 2.348 415 C HN 0.269 nan 8.230 nan 0.000 0.519 416 V N 5.855 125.711 119.914 -0.097 0.000 3.129 416 V HA 0.184 4.307 4.120 0.004 0.000 0.259 416 V C 1.834 177.956 176.094 0.047 0.000 1.116 416 V CA 2.161 64.299 62.300 -0.270 0.000 1.127 416 V CB -0.076 31.596 31.823 -0.252 0.000 0.742 416 V HN 1.064 nan 8.190 nan 0.000 0.474 417 G N -0.724 108.141 108.800 0.107 0.000 3.383 417 G HA2 0.043 4.005 3.960 0.004 0.000 0.251 417 G HA3 0.043 4.005 3.960 0.004 0.000 0.251 417 G C 1.223 176.167 174.900 0.073 0.000 1.203 417 G CA -0.341 44.834 45.100 0.126 0.000 0.852 417 G HN 0.424 nan 8.290 nan 0.000 0.531 418 R N -0.197 120.294 120.500 -0.016 0.000 2.328 418 R HA 0.090 4.432 4.340 0.004 0.000 0.207 418 R C 2.054 177.868 176.300 -0.809 0.000 1.056 418 R CA 0.199 56.025 56.100 -0.456 0.000 1.016 418 R CB -0.172 29.950 30.300 -0.297 0.000 0.872 418 R HN 0.479 nan 8.270 nan 0.000 0.471 419 I N 1.005 121.201 120.570 -0.624 0.000 2.530 419 I HA -0.263 3.909 4.170 0.004 0.000 0.257 419 I C 1.263 177.203 176.117 -0.296 0.000 1.179 419 I CA 1.358 62.395 61.300 -0.437 0.000 1.440 419 I CB 0.150 38.114 38.000 -0.060 0.000 1.087 419 I HN 0.193 nan 8.210 nan 0.000 0.440 420 Q N 0.650 120.231 119.800 -0.364 0.000 2.403 420 Q HA -0.109 4.233 4.340 0.004 0.000 0.203 420 Q C 1.583 177.071 176.000 -0.852 0.000 0.932 420 Q CA 0.420 55.996 55.803 -0.377 0.000 0.945 420 Q CB -0.234 28.442 28.738 -0.103 0.000 1.045 420 Q HN 0.802 nan 8.270 nan 0.000 0.511 421 W N 1.328 121.878 121.300 -1.249 0.000 2.308 421 W HA -0.235 4.428 4.660 0.004 0.000 0.301 421 W C 1.264 177.435 176.519 -0.579 0.000 1.220 421 W CA 1.622 58.124 57.345 -1.406 0.000 1.240 421 W CB -1.160 27.669 29.460 -1.052 0.000 1.142 421 W HN 0.169 nan 8.180 nan 0.000 0.521 422 S N 0.736 115.539 115.700 -1.494 0.000 2.561 422 S HA 0.031 4.503 4.470 0.004 0.000 0.225 422 S C 0.551 174.861 174.600 -0.482 0.000 0.977 422 S CA 0.254 57.723 58.200 -1.218 0.000 0.926 422 S CB -0.427 61.928 63.200 -1.409 0.000 0.769 422 S HN 0.276 nan 8.310 nan 0.000 0.533 423 K N 1.453 121.673 120.400 -0.301 0.000 2.356 423 K HA 0.534 4.857 4.320 0.004 0.000 0.243 423 K C -1.356 175.322 176.600 0.129 0.000 1.072 423 K CA -0.385 55.864 56.287 -0.064 0.000 1.014 423 K CB 1.024 33.517 32.500 -0.010 0.000 1.523 423 K HN 0.190 nan 8.250 nan 0.000 0.455 424 L N 1.854 123.138 121.223 0.102 0.000 2.438 424 L HA 0.309 4.652 4.340 0.004 0.000 0.270 424 L C -1.382 175.468 176.870 -0.034 0.000 0.972 424 L CA -0.570 54.353 54.840 0.138 0.000 0.831 424 L CB 1.983 44.199 42.059 0.260 0.000 1.273 424 L HN 0.352 nan 8.230 nan 0.000 0.405 425 Q N 3.488 123.214 119.800 -0.123 0.000 2.314 425 Q HA 0.552 4.895 4.340 0.004 0.000 0.257 425 Q C -1.605 174.039 176.000 -0.593 0.000 0.975 425 Q CA -0.182 55.389 55.803 -0.386 0.000 0.933 425 Q CB 1.254 29.711 28.738 -0.469 0.000 1.195 425 Q HN 0.532 nan 8.270 nan 0.000 0.426 426 V N 5.988 125.570 119.914 -0.553 0.000 2.370 426 V HA 0.420 4.543 4.120 0.004 0.000 0.279 426 V C -0.647 175.090 176.094 -0.595 0.000 1.029 426 V CA -0.528 61.493 62.300 -0.464 0.000 0.870 426 V CB 0.407 32.081 31.823 -0.249 0.000 0.984 426 V HN 0.641 nan 8.190 nan 0.000 0.451 427 F N 2.547 122.358 119.950 -0.232 0.000 2.385 427 F HA 0.374 4.904 4.527 0.004 0.000 0.360 427 F C 0.479 176.110 175.800 -0.281 0.000 1.122 427 F CA -1.108 56.757 58.000 -0.226 0.000 1.090 427 F CB 1.166 40.045 39.000 -0.201 0.000 1.150 427 F HN 0.426 nan 8.300 nan 0.000 0.472 428 D N 3.350 123.718 120.400 -0.052 0.000 2.422 428 D HA 0.331 4.973 4.640 0.004 0.000 0.227 428 D C 0.230 176.366 176.300 -0.274 0.000 1.190 428 D CA 0.121 54.017 54.000 -0.174 0.000 0.905 428 D CB 0.928 41.666 40.800 -0.103 0.000 1.034 428 D HN 0.599 nan 8.370 nan 0.000 0.507 429 A N 4.475 126.945 122.820 -0.584 0.000 2.577 429 A HA 0.151 4.474 4.320 0.004 0.000 0.280 429 A C 1.636 178.935 177.584 -0.475 0.000 1.331 429 A CA -0.375 51.068 52.037 -0.990 0.000 0.935 429 A CB -0.047 17.847 19.000 -1.844 0.000 1.082 429 A HN 0.505 nan 8.150 nan 0.000 0.525 430 R N 0.449 120.787 120.500 -0.270 0.000 2.280 430 R HA -0.071 4.271 4.340 0.004 0.000 0.207 430 R C 0.569 176.821 176.300 -0.079 0.000 1.043 430 R CA 1.168 57.174 56.100 -0.156 0.000 1.006 430 R CB 0.052 30.296 30.300 -0.094 0.000 0.885 430 R HN 0.661 nan 8.270 nan 0.000 0.467 431 D N -0.779 119.610 120.400 -0.018 0.000 2.339 431 D HA -0.052 4.591 4.640 0.004 0.000 0.217 431 D C 0.270 176.657 176.300 0.145 0.000 1.050 431 D CA -0.280 53.761 54.000 0.069 0.000 0.856 431 D CB -0.482 40.380 40.800 0.103 0.000 0.922 431 D HN -0.010 nan 8.370 nan 0.000 0.518 432 C N 1.515 120.907 119.300 0.153 0.000 2.637 432 C HA 0.462 4.925 4.460 0.004 0.000 0.418 432 C C 1.840 177.042 174.990 0.353 0.000 1.319 432 C CA 0.663 59.870 59.018 0.314 0.000 1.949 432 C CB -0.078 27.911 27.740 0.414 0.000 2.639 432 C HN 0.548 nan 8.230 nan 0.000 0.594 433 T N 0.633 115.406 114.554 0.365 0.000 2.958 433 T HA 0.259 4.612 4.350 0.004 0.000 0.256 433 T C 0.391 175.244 174.700 0.255 0.000 0.983 433 T CA 0.610 62.931 62.100 0.369 0.000 0.924 433 T CB -0.118 68.889 68.868 0.232 0.000 1.136 433 T HN 0.872 nan 8.240 nan 0.000 0.506 434 T N -1.821 112.866 114.554 0.222 0.000 2.887 434 T HA 0.812 5.165 4.350 0.004 0.000 0.292 434 T C 1.430 176.196 174.700 0.109 0.000 1.087 434 T CA -0.252 61.925 62.100 0.128 0.000 1.009 434 T CB 1.481 70.444 68.868 0.158 0.000 1.203 434 T HN 0.061 nan 8.240 nan 0.000 0.518 435 A N 0.096 122.962 122.820 0.077 0.000 1.902 435 A HA -0.057 4.266 4.320 0.004 0.000 0.217 435 A C 2.010 179.555 177.584 -0.064 0.000 1.181 435 A CA 1.905 53.962 52.037 0.033 0.000 0.623 435 A CB -1.530 17.567 19.000 0.161 0.000 0.818 435 A HN 1.012 nan 8.150 nan 0.000 0.443 436 H N -0.798 118.322 119.070 0.082 0.000 2.387 436 H HA -0.033 4.525 4.556 0.004 0.000 0.299 436 H C 2.341 177.668 175.328 -0.001 0.000 1.090 436 H CA 1.640 57.697 56.048 0.014 0.000 1.332 436 H CB -0.219 29.649 29.762 0.177 0.000 1.386 436 H HN 0.494 nan 8.280 nan 0.000 0.516 437 G N -0.323 108.596 108.800 0.199 0.000 2.408 437 G HA2 -0.226 3.736 3.960 0.004 0.000 0.217 437 G HA3 -0.226 3.736 3.960 0.004 0.000 0.217 437 G C 1.597 176.659 174.900 0.269 0.000 1.150 437 G CA 0.766 45.996 45.100 0.217 0.000 0.776 437 G HN 0.290 nan 8.290 nan 0.000 0.542 438 M N -0.517 119.161 119.600 0.129 0.000 2.117 438 M HA 0.074 4.556 4.480 0.004 0.000 0.262 438 M C 2.266 178.596 176.300 0.050 0.000 1.065 438 M CA 1.152 56.465 55.300 0.021 0.000 1.114 438 M CB -0.377 32.007 32.600 -0.360 0.000 1.361 438 M HN 0.294 nan 8.290 nan 0.000 0.408 439 F N 1.286 121.012 119.950 -0.373 0.000 2.095 439 F HA -0.323 4.207 4.527 0.004 0.000 0.298 439 F C 2.097 177.790 175.800 -0.178 0.000 1.104 439 F CA 2.079 59.800 58.000 -0.465 0.000 1.232 439 F CB -0.259 38.095 39.000 -1.077 0.000 0.987 439 F HN 0.173 nan 8.300 nan 0.000 0.475 440 N N -0.622 117.960 118.700 -0.197 0.000 2.120 440 N HA -0.248 4.494 4.740 0.004 0.000 0.188 440 N C 1.796 177.155 175.510 -0.251 0.000 1.024 440 N CA 1.939 54.819 53.050 -0.283 0.000 0.852 440 N CB -0.650 37.741 38.487 -0.161 0.000 1.003 440 N HN 0.483 nan 8.380 nan 0.000 0.424 441 Y N 0.374 120.636 120.300 -0.063 0.000 2.145 441 Y HA -0.085 4.468 4.550 0.004 0.000 0.286 441 Y C 2.118 177.972 175.900 -0.078 0.000 1.145 441 Y CA 1.200 59.281 58.100 -0.031 0.000 1.148 441 Y CB -0.098 38.476 38.460 0.190 0.000 0.981 441 Y HN 0.115 nan 8.280 nan 0.000 0.507 442 I N -1.593 119.053 120.570 0.126 0.000 2.315 442 I HA -0.346 3.827 4.170 0.004 0.000 0.248 442 I C 2.313 178.339 176.117 -0.151 0.000 1.117 442 I CA 0.798 62.097 61.300 -0.002 0.000 1.404 442 I CB -0.511 37.483 38.000 -0.009 0.000 1.071 442 I HN 0.324 nan 8.210 nan 0.000 0.419 443 C N 0.847 119.946 119.300 -0.335 0.000 2.429 443 C HA -0.146 4.317 4.460 0.004 0.000 0.277 443 C C 2.646 177.523 174.990 -0.189 0.000 1.262 443 C CA 0.930 59.741 59.018 -0.345 0.000 1.733 443 C CB -1.380 26.024 27.740 -0.560 0.000 2.010 443 C HN 0.551 nan 8.230 nan 0.000 0.483 444 N N -0.181 118.396 118.700 -0.205 0.000 2.166 444 N HA -0.145 4.598 4.740 0.004 0.000 0.186 444 N C 1.455 176.869 175.510 -0.159 0.000 1.019 444 N CA 1.439 54.366 53.050 -0.205 0.000 0.856 444 N CB -0.825 37.471 38.487 -0.320 0.000 0.993 444 N HN 0.775 nan 8.380 nan 0.000 0.426 445 H N 0.199 119.110 119.070 -0.265 0.000 2.326 445 H HA 0.005 4.564 4.556 0.004 0.000 0.301 445 H C 1.817 177.177 175.328 0.053 0.000 1.081 445 H CA 1.294 57.268 56.048 -0.123 0.000 1.334 445 H CB 0.151 29.890 29.762 -0.039 0.000 1.385 445 H HN -0.105 nan 8.280 nan 0.000 0.504 446 V N 1.111 121.141 119.914 0.193 0.000 2.392 446 V HA -0.248 3.874 4.120 0.004 0.000 0.249 446 V C 2.497 178.666 176.094 0.124 0.000 1.059 446 V CA 2.190 64.567 62.300 0.128 0.000 1.051 446 V CB -0.492 31.326 31.823 -0.009 0.000 0.658 446 V HN 0.410 nan 8.190 nan 0.000 0.455 447 K N -1.039 119.409 120.400 0.080 0.000 2.057 447 K HA -0.207 4.115 4.320 0.004 0.000 0.206 447 K C 2.255 178.918 176.600 0.105 0.000 1.050 447 K CA 1.747 58.072 56.287 0.063 0.000 0.935 447 K CB -0.288 32.226 32.500 0.023 0.000 0.715 447 K HN 0.542 nan 8.250 nan 0.000 0.439 448 Y N 0.766 121.092 120.300 0.045 0.000 2.145 448 Y HA -0.210 4.342 4.550 0.004 0.000 0.286 448 Y C 1.949 177.925 175.900 0.126 0.000 1.145 448 Y CA 1.736 59.891 58.100 0.093 0.000 1.148 448 Y CB -0.349 38.202 38.460 0.151 0.000 0.981 448 Y HN 0.127 nan 8.280 nan 0.000 0.507 449 A N -0.607 122.384 122.820 0.286 0.000 1.902 449 A HA -0.162 4.160 4.320 0.004 0.000 0.217 449 A C 2.204 179.848 177.584 0.100 0.000 1.181 449 A CA 2.227 54.392 52.037 0.214 0.000 0.623 449 A CB -1.325 17.886 19.000 0.352 0.000 0.818 449 A HN 0.519 nan 8.150 nan 0.000 0.443 450 T N -0.228 114.386 114.554 0.099 0.000 2.708 450 T HA -0.127 4.226 4.350 0.004 0.000 0.266 450 T C 1.087 175.793 174.700 0.010 0.000 1.037 450 T CA 1.368 63.511 62.100 0.072 0.000 1.146 450 T CB -0.450 68.457 68.868 0.066 0.000 0.865 450 T HN 0.653 nan 8.240 nan 0.000 0.435 451 N N 1.142 119.820 118.700 -0.037 0.000 2.705 451 N HA -0.225 4.517 4.740 0.004 0.000 0.255 451 N C -0.252 175.231 175.510 -0.045 0.000 1.008 451 N CA 0.704 53.708 53.050 -0.077 0.000 0.742 451 N CB -1.526 36.873 38.487 -0.146 0.000 0.906 451 N HN 0.574 nan 8.380 nan 0.000 0.541 452 K N -2.204 118.181 120.400 -0.024 0.000 3.020 452 K HA -0.246 4.077 4.320 0.004 0.000 0.266 452 K C 1.070 177.652 176.600 -0.030 0.000 1.067 452 K CA 1.095 57.368 56.287 -0.024 0.000 0.780 452 K CB -1.683 30.801 32.500 -0.028 0.000 1.220 452 K HN 0.954 nan 8.250 nan 0.000 0.483 453 G N 0.438 109.226 108.800 -0.019 0.000 2.253 453 G HA2 -0.298 3.665 3.960 0.004 0.000 0.209 453 G HA3 -0.298 3.665 3.960 0.004 0.000 0.209 453 G C -0.163 174.722 174.900 -0.025 0.000 0.997 453 G CA 0.059 45.145 45.100 -0.023 0.000 0.640 453 G HN 0.447 nan 8.290 nan 0.000 0.496 454 N N 1.305 119.980 118.700 -0.041 0.000 3.083 454 N HA 0.440 5.182 4.740 0.004 0.000 0.260 454 N C 0.134 175.619 175.510 -0.042 0.000 1.163 454 N CA -0.702 52.307 53.050 -0.067 0.000 1.060 454 N CB -0.050 38.391 38.487 -0.076 0.000 1.345 454 N HN 0.103 nan 8.380 nan 0.000 0.515 455 L N 2.454 123.685 121.223 0.013 0.000 2.514 455 L HA 0.087 4.430 4.340 0.004 0.000 0.280 455 L C 0.698 177.699 176.870 0.217 0.000 1.223 455 L CA 0.951 55.877 54.840 0.145 0.000 0.864 455 L CB 0.226 42.474 42.059 0.315 0.000 1.118 455 L HN 0.395 nan 8.230 nan 0.000 0.494 456 R N 1.402 122.030 120.500 0.213 0.000 2.561 456 R HA 0.451 4.793 4.340 0.004 0.000 0.297 456 R C -0.554 175.914 176.300 0.281 0.000 0.969 456 R CA -0.693 55.554 56.100 0.245 0.000 0.879 456 R CB 1.741 32.050 30.300 0.015 0.000 1.178 456 R HN 0.564 nan 8.270 nan 0.000 0.445 457 S N 1.351 117.211 115.700 0.265 0.000 2.562 457 S HA 0.495 4.968 4.470 0.004 0.000 0.281 457 S C -0.276 174.366 174.600 0.069 0.000 1.333 457 S CA -0.091 58.160 58.200 0.084 0.000 1.052 457 S CB 1.168 64.373 63.200 0.008 0.000 0.884 457 S HN 0.702 nan 8.310 nan 0.000 0.506 458 A N 2.398 125.202 122.820 -0.026 0.000 2.601 458 A HA 0.816 5.138 4.320 0.004 0.000 0.291 458 A C -1.402 176.109 177.584 -0.122 0.000 1.075 458 A CA -0.665 51.275 52.037 -0.163 0.000 0.671 458 A CB 1.082 19.945 19.000 -0.228 0.000 1.277 458 A HN 0.806 nan 8.150 nan 0.000 0.417 459 I N 0.078 120.564 120.570 -0.140 0.000 2.752 459 I HA 0.675 4.848 4.170 0.004 0.000 0.295 459 I C -1.252 174.910 176.117 0.076 0.000 1.219 459 I CA -0.078 61.280 61.300 0.097 0.000 1.030 459 I CB 2.436 40.476 38.000 0.068 0.000 1.259 459 I HN 0.611 nan 8.210 nan 0.000 0.423 460 T N 7.720 122.376 114.554 0.169 0.000 2.792 460 T HA 0.594 4.946 4.350 0.004 0.000 0.280 460 T C -0.496 174.008 174.700 -0.326 0.000 0.990 460 T CA -0.230 61.838 62.100 -0.053 0.000 0.960 460 T CB 1.052 69.903 68.868 -0.029 0.000 0.939 460 T HN 0.317 nan 8.240 nan 0.000 0.439 461 I N 3.949 124.234 120.570 -0.475 0.000 2.382 461 I HA 0.413 4.585 4.170 0.004 0.000 0.285 461 I C -0.565 175.222 176.117 -0.550 0.000 1.007 461 I CA -0.688 60.342 61.300 -0.450 0.000 1.142 461 I CB 0.704 38.426 38.000 -0.463 0.000 1.289 461 I HN 0.459 nan 8.210 nan 0.000 0.453 462 F N 6.377 126.240 119.950 -0.145 0.000 2.368 462 F HA 0.429 4.958 4.527 0.004 0.000 0.315 462 F C -1.826 173.828 175.800 -0.243 0.000 1.145 462 F CA -2.405 55.443 58.000 -0.253 0.000 1.095 462 F CB -0.160 38.743 39.000 -0.162 0.000 1.286 462 F HN 0.238 nan 8.300 nan 0.000 0.530 463 P HA -0.071 nan 4.420 nan 0.000 0.261 463 P C -0.818 176.399 177.300 -0.139 0.000 1.165 463 P CA 0.085 62.978 63.100 -0.345 0.000 0.759 463 P CB 0.144 31.379 31.700 -0.775 0.000 0.772 464 Q N 3.422 123.153 119.800 -0.115 0.000 2.492 464 Q HA 0.101 4.443 4.340 0.004 0.000 0.238 464 Q C 0.231 176.109 176.000 -0.204 0.000 1.045 464 Q CA -0.494 55.064 55.803 -0.408 0.000 0.934 464 Q CB 0.698 28.909 28.738 -0.879 0.000 1.276 464 Q HN 0.349 nan 8.270 nan 0.000 0.521 465 R N 0.058 120.432 120.500 -0.210 0.000 2.694 465 R HA 0.055 4.398 4.340 0.004 0.000 0.268 465 R C 0.192 176.439 176.300 -0.087 0.000 1.061 465 R CA 0.943 56.997 56.100 -0.077 0.000 1.133 465 R CB 0.597 30.850 30.300 -0.078 0.000 1.020 465 R HN 0.982 nan 8.270 nan 0.000 0.475 466 T N -1.197 113.347 114.554 -0.016 0.000 3.409 466 T HA 0.030 4.382 4.350 0.004 0.000 0.188 466 T C 0.839 175.532 174.700 -0.011 0.000 0.929 466 T CA 0.178 62.258 62.100 -0.034 0.000 1.184 466 T CB -0.358 68.484 68.868 -0.045 0.000 1.570 466 T HN 0.700 nan 8.240 nan 0.000 0.367 467 D N 0.916 121.330 120.400 0.022 0.000 2.339 467 D HA 0.320 4.962 4.640 0.004 0.000 0.217 467 D C 1.636 177.977 176.300 0.069 0.000 1.050 467 D CA 0.740 54.766 54.000 0.043 0.000 0.856 467 D CB -0.331 40.500 40.800 0.053 0.000 0.922 467 D HN 1.015 nan 8.370 nan 0.000 0.518 468 G N 0.713 109.562 108.800 0.082 0.000 2.176 468 G HA2 -0.346 3.616 3.960 0.004 0.000 0.253 468 G HA3 -0.346 3.616 3.960 0.004 0.000 0.253 468 G C 1.011 175.955 174.900 0.073 0.000 0.979 468 G CA 0.394 45.531 45.100 0.061 0.000 0.641 468 G HN 0.457 nan 8.290 nan 0.000 0.530 469 K N -0.593 119.892 120.400 0.142 0.000 2.358 469 K HA 0.274 4.596 4.320 0.004 0.000 0.200 469 K C 0.712 177.248 176.600 -0.107 0.000 1.030 469 K CA 0.312 56.629 56.287 0.049 0.000 1.097 469 K CB 0.339 32.883 32.500 0.074 0.000 0.862 469 K HN 0.481 nan 8.250 nan 0.000 0.534 470 H N 0.265 119.356 119.070 0.035 0.000 2.510 470 H HA 0.181 4.740 4.556 0.004 0.000 0.266 470 H C -0.976 174.401 175.328 0.082 0.000 1.146 470 H CA -0.900 55.174 56.048 0.044 0.000 0.993 470 H CB 0.083 29.887 29.762 0.070 0.000 1.727 470 H HN -0.001 nan 8.280 nan 0.000 0.590 471 D N 0.412 120.896 120.400 0.141 0.000 2.443 471 D HA -0.006 4.636 4.640 0.004 0.000 0.239 471 D C -0.038 176.348 176.300 0.143 0.000 1.136 471 D CA 0.544 54.649 54.000 0.175 0.000 0.879 471 D CB 0.491 41.350 40.800 0.098 0.000 1.195 471 D HN 0.078 nan 8.370 nan 0.000 0.443 472 F N 1.941 121.920 119.950 0.048 0.000 2.404 472 F HA 0.456 4.986 4.527 0.004 0.000 0.339 472 F C 0.884 176.705 175.800 0.035 0.000 1.105 472 F CA -0.307 57.706 58.000 0.022 0.000 1.087 472 F CB 0.920 39.936 39.000 0.025 0.000 1.143 472 F HN -0.118 nan 8.300 nan 0.000 0.491 473 R N 1.463 122.056 120.500 0.154 0.000 2.668 473 R HA 0.514 4.856 4.340 0.004 0.000 0.272 473 R C -1.826 174.599 176.300 0.208 0.000 1.019 473 R CA -0.921 55.274 56.100 0.159 0.000 0.894 473 R CB 2.054 32.419 30.300 0.109 0.000 1.228 473 R HN 0.366 nan 8.270 nan 0.000 0.460 474 V N 2.978 122.999 119.914 0.178 0.000 2.328 474 V HA 0.170 4.292 4.120 0.004 0.000 0.278 474 V C 0.309 176.567 176.094 0.274 0.000 1.021 474 V CA -0.441 61.969 62.300 0.183 0.000 0.838 474 V CB 1.206 33.082 31.823 0.089 0.000 0.999 474 V HN 0.730 nan 8.190 nan 0.000 0.447 475 W N 2.371 123.709 121.300 0.062 0.000 2.425 475 W HA 0.001 4.663 4.660 0.004 0.000 0.277 475 W C 1.064 177.616 176.519 0.056 0.000 1.231 475 W CA -0.217 57.241 57.345 0.189 0.000 1.248 475 W CB -0.638 29.062 29.460 0.400 0.000 1.117 475 W HN 0.517 nan 8.180 nan 0.000 0.568 476 N N 0.137 118.868 118.700 0.051 0.000 2.454 476 N HA 0.002 4.744 4.740 0.004 0.000 0.254 476 N C 1.346 176.692 175.510 -0.274 0.000 1.228 476 N CA 0.873 53.648 53.050 -0.458 0.000 0.900 476 N CB 0.806 39.115 38.487 -0.297 0.000 1.089 476 N HN -0.084 nan 8.380 nan 0.000 0.449 477 S N 1.281 116.790 115.700 -0.319 0.000 2.406 477 S HA -0.055 4.417 4.470 0.004 0.000 0.228 477 S C 0.329 174.824 174.600 -0.176 0.000 1.020 477 S CA 0.690 58.795 58.200 -0.159 0.000 0.965 477 S CB 0.083 63.238 63.200 -0.075 0.000 0.798 477 S HN 0.655 nan 8.310 nan 0.000 0.488 478 Q N -0.565 119.105 119.800 -0.216 0.000 2.389 478 Q HA 0.501 4.843 4.340 0.004 0.000 0.277 478 Q C 0.198 176.036 176.000 -0.269 0.000 1.082 478 Q CA -0.487 55.181 55.803 -0.226 0.000 0.810 478 Q CB 2.103 30.752 28.738 -0.148 0.000 1.374 478 Q HN 0.136 nan 8.270 nan 0.000 0.422 479 L N 0.961 122.019 121.223 -0.275 0.000 2.083 479 L HA -0.015 4.328 4.340 0.004 0.000 0.209 479 L C 0.541 177.228 176.870 -0.306 0.000 1.083 479 L CA 1.362 56.050 54.840 -0.253 0.000 0.752 479 L CB -0.059 41.848 42.059 -0.254 0.000 0.899 479 L HN 0.499 nan 8.230 nan 0.000 0.433 480 I N -0.206 120.087 120.570 -0.461 0.000 2.418 480 I HA 0.377 4.550 4.170 0.004 0.000 0.287 480 I C -0.389 175.107 176.117 -1.034 0.000 1.008 480 I CA -0.373 60.499 61.300 -0.713 0.000 1.104 480 I CB 1.607 39.104 38.000 -0.837 0.000 1.264 480 I HN 0.065 nan 8.210 nan 0.000 0.438 481 R N 4.278 124.327 120.500 -0.753 0.000 2.692 481 R HA 0.469 4.811 4.340 0.004 0.000 0.269 481 R C -1.739 174.313 176.300 -0.414 0.000 1.030 481 R CA -1.058 54.721 56.100 -0.535 0.000 0.882 481 R CB 2.353 32.538 30.300 -0.191 0.000 1.250 481 R HN 0.380 nan 8.270 nan 0.000 0.465 482 Y N 0.391 120.727 120.300 0.060 0.000 2.310 482 Y HA 0.460 5.012 4.550 0.004 0.000 0.326 482 Y C 0.904 176.850 175.900 0.078 0.000 1.151 482 Y CA -0.650 57.519 58.100 0.115 0.000 1.195 482 Y CB 1.391 39.983 38.460 0.220 0.000 1.210 482 Y HN 0.643 nan 8.280 nan 0.000 0.483 483 A N 1.730 124.680 122.820 0.216 0.000 2.406 483 A HA 0.544 4.867 4.320 0.004 0.000 0.243 483 A C 0.474 177.943 177.584 -0.190 0.000 1.082 483 A CA 0.340 52.350 52.037 -0.045 0.000 0.786 483 A CB -0.245 18.727 19.000 -0.048 0.000 1.029 483 A HN 0.893 nan 8.150 nan 0.000 0.495 484 G N -0.433 108.132 108.800 -0.391 0.000 2.566 484 G HA2 0.591 4.554 3.960 0.004 0.000 0.311 484 G HA3 0.591 4.554 3.960 0.004 0.000 0.311 484 G C -1.473 173.170 174.900 -0.428 0.000 1.322 484 G CA -0.323 44.606 45.100 -0.285 0.000 0.969 484 G HN 0.555 nan 8.290 nan 0.000 0.490 485 Y N 0.726 121.041 120.300 0.024 0.000 2.329 485 Y HA 0.441 4.993 4.550 0.004 0.000 0.328 485 Y C 0.266 176.164 175.900 -0.003 0.000 0.992 485 Y CA -1.176 56.935 58.100 0.019 0.000 1.151 485 Y CB 2.467 40.941 38.460 0.024 0.000 1.150 485 Y HN 0.474 nan 8.280 nan 0.000 0.450 486 K N 3.500 123.978 120.400 0.129 0.000 2.349 486 K HA 0.191 4.514 4.320 0.004 0.000 0.288 486 K C -0.308 176.331 176.600 0.064 0.000 1.058 486 K CA -0.153 56.175 56.287 0.069 0.000 0.953 486 K CB 0.503 33.026 32.500 0.039 0.000 0.997 486 K HN 0.506 nan 8.250 nan 0.000 0.477 487 Q N 4.953 124.779 119.800 0.043 0.000 2.260 487 Q HA 0.166 4.509 4.340 0.004 0.000 0.238 487 Q C -1.650 174.357 176.000 0.012 0.000 0.948 487 Q CA -1.923 53.893 55.803 0.022 0.000 0.895 487 Q CB 0.677 29.422 28.738 0.011 0.000 1.218 487 Q HN 0.529 nan 8.270 nan 0.000 0.470 488 P HA -0.150 nan 4.420 nan 0.000 0.222 488 P C 0.364 177.664 177.300 -0.000 0.000 1.147 488 P CA 1.172 64.272 63.100 0.000 0.000 0.790 488 P CB 0.207 31.904 31.700 -0.005 0.000 0.780 489 D N -1.063 119.336 120.400 -0.001 0.000 2.363 489 D HA 0.062 4.705 4.640 0.004 0.000 0.226 489 D C 1.498 177.799 176.300 0.002 0.000 1.020 489 D CA 0.663 54.662 54.000 -0.001 0.000 0.892 489 D CB -0.889 39.908 40.800 -0.004 0.000 0.900 489 D HN 0.264 nan 8.370 nan 0.000 0.531 490 G N -0.134 108.669 108.800 0.005 0.000 2.225 490 G HA2 -0.306 3.656 3.960 0.004 0.000 0.254 490 G HA3 -0.306 3.656 3.960 0.004 0.000 0.254 490 G C 0.523 175.428 174.900 0.008 0.000 0.988 490 G CA 0.510 45.614 45.100 0.007 0.000 0.625 490 G HN 0.870 nan 8.290 nan 0.000 0.527 491 S N -0.469 115.235 115.700 0.007 0.000 2.655 491 S HA 0.727 5.200 4.470 0.004 0.000 0.265 491 S C -0.013 174.594 174.600 0.012 0.000 1.240 491 S CA 0.714 58.918 58.200 0.007 0.000 0.986 491 S CB 1.959 65.161 63.200 0.004 0.000 0.985 491 S HN 0.690 nan 8.310 nan 0.000 0.562 492 T N 1.509 116.067 114.554 0.006 0.000 2.861 492 T HA 0.523 4.875 4.350 0.004 0.000 0.287 492 T C -1.132 173.574 174.700 0.010 0.000 1.003 492 T CA -0.523 61.584 62.100 0.012 0.000 0.977 492 T CB 1.221 70.081 68.868 -0.014 0.000 0.996 492 T HN 0.613 nan 8.240 nan 0.000 0.448 493 L N 3.424 124.688 121.223 0.068 0.000 2.295 493 L HA 0.780 5.122 4.340 0.004 0.000 0.285 493 L C 0.669 177.604 176.870 0.108 0.000 1.035 493 L CA 1.135 56.026 54.840 0.086 0.000 0.806 493 L CB 0.099 42.228 42.059 0.117 0.000 1.214 493 L HN 0.993 nan 8.230 nan 0.000 0.426 494 G N 3.942 112.724 108.800 -0.029 0.000 2.527 494 G HA2 -0.225 3.738 3.960 0.004 0.000 0.227 494 G HA3 -0.225 3.738 3.960 0.004 0.000 0.227 494 G C -0.715 173.908 174.900 -0.461 0.000 1.291 494 G CA -0.015 45.009 45.100 -0.126 0.000 0.904 494 G HN 0.853 nan 8.290 nan 0.000 0.577 495 D N 1.612 121.845 120.400 -0.278 0.000 2.365 495 D HA 0.485 5.128 4.640 0.004 0.000 0.237 495 D C -0.863 175.363 176.300 -0.123 0.000 1.190 495 D CA -1.749 52.085 54.000 -0.275 0.000 0.867 495 D CB 1.244 42.189 40.800 0.242 0.000 1.050 495 D HN -0.005 nan 8.370 nan 0.000 0.491 496 P HA -0.132 nan 4.420 nan 0.000 0.217 496 P C 0.934 178.235 177.300 0.001 0.000 1.148 496 P CA 1.079 64.144 63.100 -0.058 0.000 0.828 496 P CB 0.269 31.937 31.700 -0.054 0.000 0.783 497 A N -0.566 122.280 122.820 0.043 0.000 2.067 497 A HA -0.136 4.187 4.320 0.004 0.000 0.219 497 A C 1.774 179.405 177.584 0.078 0.000 1.158 497 A CA 1.398 53.482 52.037 0.079 0.000 0.661 497 A CB -0.919 18.155 19.000 0.124 0.000 0.801 497 A HN 0.160 nan 8.150 nan 0.000 0.452 498 N N -0.272 118.469 118.700 0.069 0.000 2.235 498 N HA 0.099 4.842 4.740 0.004 0.000 0.209 498 N C 1.250 176.771 175.510 0.018 0.000 1.122 498 N CA 0.313 53.407 53.050 0.073 0.000 0.845 498 N CB 0.481 39.026 38.487 0.097 0.000 1.004 498 N HN 0.216 nan 8.380 nan 0.000 0.499 499 V N 1.291 121.194 119.914 -0.019 0.000 2.282 499 V HA -0.285 3.837 4.120 0.004 0.000 0.249 499 V C 2.621 178.675 176.094 -0.067 0.000 1.057 499 V CA 1.873 64.140 62.300 -0.055 0.000 1.032 499 V CB -0.416 31.390 31.823 -0.028 0.000 0.645 499 V HN 0.397 nan 8.190 nan 0.000 0.447 500 Q N -1.147 118.615 119.800 -0.064 0.000 2.119 500 Q HA -0.224 4.119 4.340 0.004 0.000 0.201 500 Q C 2.172 178.029 176.000 -0.238 0.000 0.972 500 Q CA 1.953 57.668 55.803 -0.145 0.000 0.847 500 Q CB -0.166 28.475 28.738 -0.162 0.000 0.903 500 Q HN 0.637 nan 8.270 nan 0.000 0.433 501 F N 0.969 120.723 119.950 -0.326 0.000 2.186 501 F HA -0.131 4.399 4.527 0.004 0.000 0.299 501 F C 2.056 177.731 175.800 -0.209 0.000 1.090 501 F CA 1.813 59.608 58.000 -0.342 0.000 1.307 501 F CB -0.468 38.398 39.000 -0.224 0.000 1.019 501 F HN -0.009 nan 8.300 nan 0.000 0.489 502 T N 0.152 114.568 114.554 -0.230 0.000 2.759 502 T HA -0.209 4.144 4.350 0.004 0.000 0.269 502 T C 1.716 176.308 174.700 -0.181 0.000 1.042 502 T CA 1.852 63.803 62.100 -0.249 0.000 1.140 502 T CB -0.339 68.402 68.868 -0.212 0.000 0.864 502 T HN 0.405 nan 8.240 nan 0.000 0.455 503 E N 0.457 120.559 120.200 -0.162 0.000 2.106 503 E HA -0.029 4.324 4.350 0.004 0.000 0.192 503 E C 2.144 178.653 176.600 -0.152 0.000 0.984 503 E CA 0.781 57.118 56.400 -0.106 0.000 0.806 503 E CB -0.232 29.411 29.700 -0.095 0.000 0.750 503 E HN 0.489 nan 8.360 nan 0.000 0.458 504 I N 0.564 120.975 120.570 -0.263 0.000 2.252 504 I HA -0.299 3.873 4.170 0.004 0.000 0.245 504 I C 2.355 178.320 176.117 -0.253 0.000 1.102 504 I CA 0.603 61.762 61.300 -0.236 0.000 1.385 504 I CB -0.255 37.596 38.000 -0.249 0.000 1.064 504 I HN 0.253 nan 8.210 nan 0.000 0.414 505 C N 0.765 119.821 119.300 -0.407 0.000 2.429 505 C HA -0.132 4.331 4.460 0.004 0.000 0.277 505 C C 2.745 177.738 174.990 0.005 0.000 1.262 505 C CA 0.599 59.436 59.018 -0.302 0.000 1.733 505 C CB -0.771 26.666 27.740 -0.505 0.000 2.010 505 C HN 0.422 nan 8.230 nan 0.000 0.483 506 I N 0.514 121.132 120.570 0.081 0.000 2.179 506 I HA -0.279 3.894 4.170 0.004 0.000 0.242 506 I C 2.781 178.908 176.117 0.017 0.000 1.088 506 I CA 1.773 63.148 61.300 0.125 0.000 1.357 506 I CB -0.646 37.420 38.000 0.111 0.000 1.051 506 I HN 0.451 nan 8.210 nan 0.000 0.409 507 Q N 0.494 120.271 119.800 -0.039 0.000 2.181 507 Q HA -0.251 4.091 4.340 0.004 0.000 0.205 507 Q C 1.917 177.867 176.000 -0.083 0.000 0.980 507 Q CA 1.299 57.058 55.803 -0.073 0.000 0.862 507 Q CB 0.085 28.759 28.738 -0.107 0.000 0.905 507 Q HN 0.451 nan 8.270 nan 0.000 0.429 508 Q N -1.166 118.587 119.800 -0.078 0.000 2.482 508 Q HA 0.069 4.412 4.340 0.004 0.000 0.209 508 Q C 0.985 176.952 176.000 -0.055 0.000 0.961 508 Q CA 1.030 56.785 55.803 -0.079 0.000 0.945 508 Q CB 1.010 29.689 28.738 -0.099 0.000 1.012 508 Q HN 0.626 nan 8.270 nan 0.000 0.515 509 G N -0.511 108.278 108.800 -0.018 0.000 2.205 509 G HA2 -0.195 3.768 3.960 0.004 0.000 0.180 509 G HA3 -0.195 3.768 3.960 0.004 0.000 0.180 509 G C -0.534 174.398 174.900 0.053 0.000 1.004 509 G CA -0.350 44.745 45.100 -0.009 0.000 0.670 509 G HN 0.266 nan 8.290 nan 0.000 0.496 510 W N 3.754 124.990 121.300 -0.106 0.000 2.251 510 W HA 0.627 5.290 4.660 0.004 0.000 0.327 510 W C 0.004 176.498 176.519 -0.043 0.000 1.361 510 W CA -0.621 56.677 57.345 -0.080 0.000 1.234 510 W CB 0.751 30.160 29.460 -0.085 0.000 1.212 510 W HN -0.110 nan 8.180 nan 0.000 0.557 511 K N 6.509 126.568 120.400 -0.568 0.000 2.231 511 K HA 0.401 4.723 4.320 0.004 0.000 0.275 511 K C -0.134 175.822 176.600 -1.074 0.000 1.105 511 K CA -0.310 55.631 56.287 -0.576 0.000 0.931 511 K CB 0.322 32.619 32.500 -0.339 0.000 1.296 511 K HN 0.478 nan 8.250 nan 0.000 0.446 512 A N 4.970 127.184 122.820 -1.010 0.000 2.409 512 A HA 0.273 4.595 4.320 0.004 0.000 0.267 512 A C -1.058 176.222 177.584 -0.507 0.000 1.127 512 A CA -0.935 50.454 52.037 -1.080 0.000 0.795 512 A CB 0.127 18.912 19.000 -0.358 0.000 1.061 512 A HN 0.411 nan 8.150 nan 0.000 0.502 513 P HA -0.050 nan 4.420 nan 0.000 0.237 513 P C -0.138 177.062 177.300 -0.166 0.000 1.178 513 P CA -0.036 62.964 63.100 -0.167 0.000 0.766 513 P CB -0.012 31.668 31.700 -0.035 0.000 0.876 514 R N -0.407 119.923 120.500 -0.283 0.000 3.225 514 R HA -0.122 4.220 4.340 0.004 0.000 0.245 514 R C 0.808 176.942 176.300 -0.277 0.000 0.928 514 R CA 0.344 56.042 56.100 -0.669 0.000 0.632 514 R CB -2.364 27.530 30.300 -0.677 0.000 1.038 514 R HN 0.369 nan 8.270 nan 0.000 0.461 515 G N -0.470 108.342 108.800 0.020 0.000 2.938 515 G HA2 0.399 4.361 3.960 0.004 0.000 0.258 515 G HA3 0.399 4.361 3.960 0.004 0.000 0.258 515 G C 0.200 175.197 174.900 0.161 0.000 1.356 515 G CA -0.579 44.573 45.100 0.088 0.000 1.052 515 G HN 0.246 nan 8.290 nan 0.000 0.550 516 R N -1.675 118.895 120.500 0.117 0.000 2.280 516 R HA 0.253 4.596 4.340 0.004 0.000 0.195 516 R C -0.244 175.791 176.300 -0.443 0.000 0.935 516 R CA 0.393 56.459 56.100 -0.057 0.000 1.033 516 R CB -0.022 30.258 30.300 -0.032 0.000 0.964 516 R HN 0.304 nan 8.270 nan 0.000 0.489 517 F N 0.986 120.989 119.950 0.088 0.000 2.566 517 F HA 0.276 4.806 4.527 0.004 0.000 0.347 517 F C -1.123 174.782 175.800 0.174 0.000 1.515 517 F CA -1.146 56.745 58.000 -0.182 0.000 1.103 517 F CB 0.890 39.590 39.000 -0.500 0.000 1.385 517 F HN -0.188 nan 8.300 nan 0.000 0.560 518 D N 1.684 122.366 120.400 0.470 0.000 2.316 518 D HA 0.190 4.832 4.640 0.004 0.000 0.245 518 D C 0.245 176.872 176.300 0.545 0.000 1.171 518 D CA -0.003 54.311 54.000 0.522 0.000 0.856 518 D CB 2.226 43.378 40.800 0.585 0.000 1.090 518 D HN -0.050 nan 8.370 nan 0.000 0.476 519 V N 3.694 123.868 119.914 0.434 0.000 2.493 519 V HA -0.037 4.085 4.120 0.004 0.000 0.292 519 V C 1.070 177.212 176.094 0.080 0.000 1.016 519 V CA -0.166 62.238 62.300 0.172 0.000 1.097 519 V CB 0.022 31.905 31.823 0.101 0.000 0.947 519 V HN 0.357 nan 8.190 nan 0.000 0.479 520 L N 8.413 129.578 121.223 -0.096 0.000 2.473 520 L HA 0.304 4.647 4.340 0.004 0.000 0.268 520 L C -1.670 175.025 176.870 -0.293 0.000 1.215 520 L CA -1.223 53.422 54.840 -0.326 0.000 0.823 520 L CB 0.617 42.567 42.059 -0.181 0.000 1.099 520 L HN 0.489 nan 8.230 nan 0.000 0.483 521 P HA 0.213 nan 4.420 nan 0.000 0.279 521 P C -1.034 176.212 177.300 -0.091 0.000 1.252 521 P CA -0.538 62.390 63.100 -0.287 0.000 0.811 521 P CB 1.014 32.398 31.700 -0.526 0.000 1.035 522 L N 1.851 123.103 121.223 0.049 0.000 2.349 522 L HA 0.266 4.609 4.340 0.004 0.000 0.275 522 L C 0.469 177.428 176.870 0.148 0.000 1.115 522 L CA -0.666 54.256 54.840 0.137 0.000 0.820 522 L CB 0.384 42.573 42.059 0.217 0.000 1.135 522 L HN 0.266 nan 8.230 nan 0.000 0.445 523 L N 5.400 126.728 121.223 0.176 0.000 2.345 523 L HA 0.522 4.864 4.340 0.004 0.000 0.274 523 L C -0.898 175.989 176.870 0.029 0.000 0.999 523 L CA -0.039 54.832 54.840 0.052 0.000 0.849 523 L CB 1.087 43.205 42.059 0.099 0.000 1.220 523 L HN 0.358 nan 8.230 nan 0.000 0.422 524 L N 4.516 125.738 121.223 -0.001 0.000 2.341 524 L HA 0.595 4.937 4.340 0.004 0.000 0.278 524 L C -0.426 176.355 176.870 -0.148 0.000 1.005 524 L CA -0.592 54.234 54.840 -0.024 0.000 0.818 524 L CB 1.889 43.954 42.059 0.011 0.000 1.259 524 L HN 0.597 nan 8.230 nan 0.000 0.418 525 Q N 2.833 122.551 119.800 -0.137 0.000 2.333 525 Q HA 0.750 5.093 4.340 0.004 0.000 0.265 525 Q C -1.348 174.480 176.000 -0.288 0.000 0.989 525 Q CA -0.569 55.116 55.803 -0.198 0.000 0.842 525 Q CB 2.051 30.772 28.738 -0.028 0.000 1.262 525 Q HN 0.785 nan 8.270 nan 0.000 0.451 526 A N 4.200 126.764 122.820 -0.428 0.000 2.342 526 A HA 0.385 4.708 4.320 0.004 0.000 0.323 526 A C 0.068 177.089 177.584 -0.940 0.000 1.125 526 A CA -0.434 51.051 52.037 -0.919 0.000 0.785 526 A CB 0.776 19.463 19.000 -0.522 0.000 1.221 526 A HN 1.134 nan 8.150 nan 0.000 0.463 527 N N 0.860 118.604 118.700 -1.594 0.000 2.721 527 N HA -0.259 4.484 4.740 0.004 0.000 0.249 527 N C 1.032 176.398 175.510 -0.240 0.000 1.072 527 N CA 1.322 54.053 53.050 -0.530 0.000 0.710 527 N CB -0.633 37.732 38.487 -0.204 0.000 0.993 527 N HN 2.207 nan 8.380 nan 0.000 0.547 528 G N -1.370 107.287 108.800 -0.238 0.000 2.184 528 G HA2 -0.332 3.630 3.960 0.004 0.000 0.264 528 G HA3 -0.332 3.630 3.960 0.004 0.000 0.264 528 G C 0.217 175.065 174.900 -0.087 0.000 0.975 528 G CA 0.587 45.599 45.100 -0.147 0.000 0.642 528 G HN 0.578 nan 8.290 nan 0.000 0.536 529 N N 1.266 119.879 118.700 -0.145 0.000 2.381 529 N HA 0.327 5.070 4.740 0.004 0.000 0.254 529 N C -0.126 175.299 175.510 -0.141 0.000 1.264 529 N CA -0.269 52.724 53.050 -0.095 0.000 0.942 529 N CB 0.258 38.679 38.487 -0.109 0.000 1.190 529 N HN 0.167 nan 8.380 nan 0.000 0.495 530 D N 1.352 121.683 120.400 -0.114 0.000 2.455 530 D HA 0.102 4.745 4.640 0.004 0.000 0.241 530 D C -1.810 174.245 176.300 -0.408 0.000 1.138 530 D CA -0.522 53.298 54.000 -0.299 0.000 0.877 530 D CB 0.054 40.827 40.800 -0.044 0.000 1.187 530 D HN 0.283 nan 8.370 nan 0.000 0.451 531 P HA 0.076 nan 4.420 nan 0.000 0.269 531 P C -0.678 176.381 177.300 -0.402 0.000 1.215 531 P CA -0.106 62.590 63.100 -0.674 0.000 0.780 531 P CB 1.032 31.889 31.700 -1.404 0.000 0.898 532 E N 0.915 120.943 120.200 -0.286 0.000 2.266 532 E HA 0.442 4.794 4.350 0.004 0.000 0.268 532 E C -0.527 175.828 176.600 -0.408 0.000 0.879 532 E CA -0.980 55.229 56.400 -0.319 0.000 0.762 532 E CB 1.694 31.219 29.700 -0.292 0.000 1.199 532 E HN 0.351 nan 8.360 nan 0.000 0.422 533 L N 2.383 123.266 121.223 -0.568 0.000 2.395 533 L HA 0.473 4.816 4.340 0.004 0.000 0.269 533 L C -0.807 175.477 176.870 -0.977 0.000 1.133 533 L CA -0.074 54.461 54.840 -0.508 0.000 0.812 533 L CB 0.239 42.110 42.059 -0.315 0.000 1.125 533 L HN 0.465 nan 8.230 nan 0.000 0.452 534 F N 0.287 120.066 119.950 -0.285 0.000 2.628 534 F HA 0.308 4.838 4.527 0.004 0.000 0.309 534 F C -0.290 175.362 175.800 -0.247 0.000 1.108 534 F CA -0.673 57.044 58.000 -0.472 0.000 0.971 534 F CB 1.688 40.135 39.000 -0.921 0.000 1.279 534 F HN 0.331 nan 8.300 nan 0.000 0.441 535 Q N 3.555 123.343 119.800 -0.020 0.000 2.290 535 Q HA 0.555 4.897 4.340 0.004 0.000 0.259 535 Q C -0.820 175.357 176.000 0.296 0.000 0.941 535 Q CA -0.581 55.300 55.803 0.131 0.000 0.912 535 Q CB 1.273 30.096 28.738 0.142 0.000 1.244 535 Q HN 0.731 nan 8.270 nan 0.000 0.441 536 I N 6.384 127.136 120.570 0.303 0.000 2.618 536 I HA 0.089 4.261 4.170 0.004 0.000 0.284 536 I C -1.941 174.304 176.117 0.214 0.000 1.146 536 I CA -1.849 59.631 61.300 0.301 0.000 1.425 536 I CB 0.603 38.682 38.000 0.131 0.000 1.383 536 I HN 0.468 nan 8.210 nan 0.000 0.562 537 P HA -0.016 nan 4.420 nan 0.000 0.256 537 P C -1.971 175.389 177.300 0.101 0.000 1.173 537 P CA -0.627 62.559 63.100 0.143 0.000 0.768 537 P CB 0.113 31.875 31.700 0.104 0.000 0.758 538 P HA -0.256 nan 4.420 nan 0.000 0.216 538 P C 1.438 178.779 177.300 0.068 0.000 1.154 538 P CA 1.455 64.609 63.100 0.090 0.000 0.865 538 P CB -0.234 31.523 31.700 0.094 0.000 0.789 539 E N -0.570 119.665 120.200 0.059 0.000 2.333 539 E HA -0.164 4.188 4.350 0.004 0.000 0.198 539 E C 1.458 178.079 176.600 0.035 0.000 1.007 539 E CA 1.157 57.583 56.400 0.043 0.000 0.845 539 E CB -0.971 28.752 29.700 0.038 0.000 0.766 539 E HN 0.232 nan 8.360 nan 0.000 0.507 540 L N 0.937 122.181 121.223 0.036 0.000 2.446 540 L HA 0.069 4.411 4.340 0.004 0.000 0.219 540 L C 0.701 177.587 176.870 0.026 0.000 1.116 540 L CA 0.426 55.280 54.840 0.024 0.000 0.844 540 L CB 0.432 42.496 42.059 0.009 0.000 0.970 540 L HN -0.106 nan 8.230 nan 0.000 0.457 541 V N 1.703 121.638 119.914 0.035 0.000 2.322 541 V HA 0.141 4.264 4.120 0.004 0.000 0.258 541 V C 0.102 176.227 176.094 0.051 0.000 1.074 541 V CA -0.717 61.604 62.300 0.035 0.000 0.909 541 V CB 0.768 32.612 31.823 0.036 0.000 1.090 541 V HN -0.002 nan 8.190 nan 0.000 0.486 542 L N 5.873 127.127 121.223 0.052 0.000 2.367 542 L HA 0.411 4.754 4.340 0.004 0.000 0.275 542 L C 0.197 177.102 176.870 0.060 0.000 1.129 542 L CA 0.806 55.670 54.840 0.040 0.000 0.839 542 L CB 0.388 42.464 42.059 0.028 0.000 1.133 542 L HN 0.662 nan 8.230 nan 0.000 0.453 543 E N 3.206 123.423 120.200 0.028 0.000 2.343 543 E HA 0.615 4.967 4.350 0.004 0.000 0.270 543 E C -1.547 175.015 176.600 -0.062 0.000 0.895 543 E CA -0.970 55.453 56.400 0.039 0.000 0.767 543 E CB 2.524 32.282 29.700 0.098 0.000 1.248 543 E HN 0.352 nan 8.360 nan 0.000 0.440 544 V N 2.591 122.454 119.914 -0.085 0.000 2.531 544 V HA 0.344 4.466 4.120 0.004 0.000 0.301 544 V C -2.496 173.583 176.094 -0.024 0.000 1.034 544 V CA -2.078 60.126 62.300 -0.160 0.000 0.865 544 V CB 1.636 33.169 31.823 -0.484 0.000 0.995 544 V HN 0.531 nan 8.190 nan 0.000 0.424 545 P HA 0.324 nan 4.420 nan 0.000 0.281 545 P C -0.779 176.562 177.300 0.068 0.000 1.252 545 P CA -0.240 62.865 63.100 0.009 0.000 0.778 545 P CB 0.511 32.211 31.700 -0.000 0.000 0.895 546 I N 4.793 125.441 120.570 0.130 0.000 2.315 546 I HA 0.366 4.538 4.170 0.004 0.000 0.291 546 I C 0.914 177.185 176.117 0.258 0.000 1.006 546 I CA -0.329 61.094 61.300 0.205 0.000 1.265 546 I CB 0.362 38.557 38.000 0.325 0.000 1.387 546 I HN 0.436 nan 8.210 nan 0.000 0.475 547 R N 5.136 125.733 120.500 0.162 0.000 2.808 547 R HA 0.493 4.836 4.340 0.004 0.000 0.272 547 R C -1.226 175.066 176.300 -0.015 0.000 0.995 547 R CA -0.710 55.504 56.100 0.189 0.000 0.917 547 R CB 2.126 32.537 30.300 0.186 0.000 1.217 547 R HN 0.561 nan 8.270 nan 0.000 0.471 548 H N 2.377 121.334 119.070 -0.188 0.000 2.463 548 H HA 0.287 4.845 4.556 0.004 0.000 0.332 548 H C -1.661 173.410 175.328 -0.429 0.000 1.127 548 H CA -2.004 53.797 56.048 -0.412 0.000 1.238 548 H CB 2.287 31.787 29.762 -0.437 0.000 1.478 548 H HN 0.365 nan 8.280 nan 0.000 0.499 549 P HA -0.078 nan 4.420 nan 0.000 0.222 549 P C 0.266 177.325 177.300 -0.401 0.000 1.147 549 P CA 1.305 63.797 63.100 -1.013 0.000 0.790 549 P CB 0.711 31.553 31.700 -1.430 0.000 0.780 550 K N -2.283 118.014 120.400 -0.171 0.000 2.474 550 K HA 0.171 4.494 4.320 0.004 0.000 0.202 550 K C 0.080 176.534 176.600 -0.244 0.000 1.248 550 K CA -0.018 56.110 56.287 -0.266 0.000 0.946 550 K CB 0.369 32.610 32.500 -0.432 0.000 1.102 550 K HN -0.014 nan 8.250 nan 0.000 0.541 551 F N 2.428 122.242 119.950 -0.228 0.000 2.334 551 F HA 0.129 4.658 4.527 0.004 0.000 0.365 551 F C 1.036 176.570 175.800 -0.443 0.000 1.124 551 F CA -1.776 55.889 58.000 -0.558 0.000 1.166 551 F CB 0.602 38.878 39.000 -1.207 0.000 1.355 551 F HN 0.003 nan 8.300 nan 0.000 0.532 552 D N 3.009 123.402 120.400 -0.012 0.000 2.351 552 D HA -0.189 4.454 4.640 0.004 0.000 0.216 552 D C 1.804 178.168 176.300 0.108 0.000 0.968 552 D CA 1.112 55.147 54.000 0.059 0.000 0.899 552 D CB 0.042 40.907 40.800 0.107 0.000 0.907 552 D HN 0.637 nan 8.370 nan 0.000 0.514 553 W N -1.109 120.294 121.300 0.172 0.000 3.003 553 W HA 0.082 4.744 4.660 0.004 0.000 0.257 553 W C 1.096 177.671 176.519 0.094 0.000 1.308 553 W CA -0.611 56.787 57.345 0.088 0.000 1.529 553 W CB -1.089 28.375 29.460 0.006 0.000 1.115 553 W HN -0.106 nan 8.180 nan 0.000 0.659 554 F N 4.011 123.730 119.950 -0.386 0.000 2.095 554 F HA -0.246 4.283 4.527 0.004 0.000 0.298 554 F C 2.779 178.601 175.800 0.036 0.000 1.104 554 F CA 3.230 61.075 58.000 -0.259 0.000 1.232 554 F CB -0.367 38.445 39.000 -0.314 0.000 0.987 554 F HN -0.127 nan 8.300 nan 0.000 0.475 555 K N -0.274 120.293 120.400 0.278 0.000 2.113 555 K HA -0.228 4.094 4.320 0.004 0.000 0.208 555 K C 1.361 178.041 176.600 0.134 0.000 1.047 555 K CA 2.085 58.501 56.287 0.214 0.000 0.928 555 K CB -0.757 31.840 32.500 0.161 0.000 0.716 555 K HN 0.220 nan 8.250 nan 0.000 0.446 556 D N 1.084 121.566 120.400 0.138 0.000 2.378 556 D HA -0.052 4.591 4.640 0.004 0.000 0.222 556 D C 1.723 178.064 176.300 0.067 0.000 0.980 556 D CA 0.582 54.646 54.000 0.107 0.000 0.907 556 D CB 0.040 40.919 40.800 0.131 0.000 0.899 556 D HN 0.311 nan 8.370 nan 0.000 0.527 557 L N 0.001 121.237 121.223 0.022 0.000 2.456 557 L HA -0.010 4.333 4.340 0.004 0.000 0.224 557 L C 1.488 178.356 176.870 -0.004 0.000 1.148 557 L CA 0.515 55.325 54.840 -0.050 0.000 0.825 557 L CB -0.382 41.516 42.059 -0.267 0.000 0.937 557 L HN 0.099 nan 8.230 nan 0.000 0.450 558 G N 0.687 109.502 108.800 0.025 0.000 2.221 558 G HA2 -0.279 3.683 3.960 0.004 0.000 0.265 558 G HA3 -0.279 3.683 3.960 0.004 0.000 0.265 558 G C 0.064 174.953 174.900 -0.018 0.000 1.041 558 G CA 0.009 45.130 45.100 0.035 0.000 0.807 558 G HN 0.262 nan 8.290 nan 0.000 0.502 559 L N -0.687 120.502 121.223 -0.057 0.000 2.360 559 L HA 0.821 5.164 4.340 0.004 0.000 0.271 559 L C 0.568 177.313 176.870 -0.209 0.000 1.057 559 L CA -0.680 54.052 54.840 -0.179 0.000 0.803 559 L CB 1.747 43.729 42.059 -0.128 0.000 1.207 559 L HN 0.486 nan 8.230 nan 0.000 0.445 560 K N 0.783 120.930 120.400 -0.421 0.000 2.579 560 K HA 0.486 4.808 4.320 0.004 0.000 0.284 560 K C -2.073 174.590 176.600 0.105 0.000 0.990 560 K CA -1.044 55.143 56.287 -0.166 0.000 0.880 560 K CB 2.261 34.587 32.500 -0.290 0.000 1.488 560 K HN 0.602 nan 8.250 nan 0.000 0.425 561 W N 2.432 123.759 121.300 0.045 0.000 3.083 561 W HA 0.378 5.041 4.660 0.005 0.000 0.333 561 W C -1.164 175.478 176.519 0.205 0.000 1.217 561 W CA -0.917 56.523 57.345 0.159 0.000 1.170 561 W CB 1.739 31.168 29.460 -0.052 0.000 1.437 561 W HN 0.717 nan 8.180 nan 0.000 0.557 562 Y N 0.416 120.605 120.300 -0.184 0.000 2.301 562 Y HA 0.533 5.085 4.550 0.004 0.000 0.328 562 Y C 0.989 177.051 175.900 0.271 0.000 1.242 562 Y CA 0.058 58.134 58.100 -0.040 0.000 1.323 562 Y CB 0.213 38.517 38.460 -0.260 0.000 1.266 562 Y HN 0.438 nan 8.280 nan 0.000 0.527 563 G N 1.449 110.480 108.800 0.385 0.000 2.551 563 G HA2 -0.014 3.949 3.960 0.004 0.000 0.216 563 G HA3 -0.014 3.949 3.960 0.004 0.000 0.216 563 G C -0.200 175.069 174.900 0.616 0.000 1.137 563 G CA -0.019 45.359 45.100 0.464 0.000 0.798 563 G HN 0.540 nan 8.290 nan 0.000 0.536 564 L N 2.996 124.535 121.223 0.528 0.000 2.270 564 L HA 0.451 4.793 4.340 0.004 0.000 0.286 564 L C -2.227 174.823 176.870 0.300 0.000 1.059 564 L CA -2.807 52.244 54.840 0.352 0.000 0.839 564 L CB 1.198 43.371 42.059 0.190 0.000 1.221 564 L HN -0.154 nan 8.230 nan 0.000 0.431 565 P HA 0.344 nan 4.420 nan 0.000 0.287 565 P C -1.354 175.846 177.300 -0.167 0.000 1.281 565 P CA -0.356 62.577 63.100 -0.279 0.000 0.781 565 P CB 1.434 32.523 31.700 -1.018 0.000 0.903 566 A N 4.081 126.800 122.820 -0.168 0.000 2.768 566 A HA 0.330 4.652 4.320 0.004 0.000 0.298 566 A C -0.480 176.839 177.584 -0.443 0.000 1.159 566 A CA -0.573 51.288 52.037 -0.294 0.000 0.783 566 A CB 0.578 19.436 19.000 -0.235 0.000 1.333 566 A HN 0.277 nan 8.150 nan 0.000 0.412 567 V N 2.754 122.225 119.914 -0.738 0.000 2.485 567 V HA 0.186 4.308 4.120 0.004 0.000 0.287 567 V C 1.244 176.871 176.094 -0.779 0.000 1.022 567 V CA 1.465 63.277 62.300 -0.814 0.000 1.067 567 V CB 0.969 32.145 31.823 -1.078 0.000 0.967 567 V HN 1.095 nan 8.190 nan 0.000 0.479 568 S N 1.888 117.347 115.700 -0.401 0.000 2.730 568 S HA 0.085 4.558 4.470 0.004 0.000 0.244 568 S C 0.739 175.270 174.600 -0.113 0.000 1.022 568 S CA -0.132 57.927 58.200 -0.236 0.000 1.014 568 S CB -0.108 62.992 63.200 -0.168 0.000 0.963 568 S HN 0.836 nan 8.310 nan 0.000 0.540 569 N N 0.930 119.563 118.700 -0.112 0.000 2.204 569 N HA 0.305 5.048 4.740 0.004 0.000 0.219 569 N C -0.048 175.464 175.510 0.003 0.000 1.151 569 N CA -0.331 52.688 53.050 -0.052 0.000 0.867 569 N CB -0.210 38.238 38.487 -0.064 0.000 1.043 569 N HN 0.358 nan 8.380 nan 0.000 0.516 570 M N 0.409 120.029 119.600 0.033 0.000 2.371 570 M HA 0.369 4.851 4.480 0.004 0.000 0.301 570 M C -0.535 175.862 176.300 0.162 0.000 1.173 570 M CA -0.871 54.489 55.300 0.100 0.000 1.020 570 M CB 1.938 34.621 32.600 0.137 0.000 1.490 570 M HN 0.024 nan 8.290 nan 0.000 0.485 571 L N 2.286 123.602 121.223 0.155 0.000 2.313 571 L HA 0.498 4.841 4.340 0.004 0.000 0.283 571 L C -1.387 175.584 176.870 0.168 0.000 1.013 571 L CA -0.954 53.974 54.840 0.146 0.000 0.816 571 L CB 1.325 43.422 42.059 0.062 0.000 1.236 571 L HN 0.555 nan 8.230 nan 0.000 0.419 572 L N 5.135 126.471 121.223 0.188 0.000 2.261 572 L HA 0.405 4.748 4.340 0.004 0.000 0.289 572 L C -0.337 176.550 176.870 0.027 0.000 1.059 572 L CA 0.311 55.165 54.840 0.022 0.000 0.816 572 L CB 1.081 43.177 42.059 0.061 0.000 1.191 572 L HN 0.681 nan 8.230 nan 0.000 0.431 573 E N 5.943 126.077 120.200 -0.111 0.000 2.134 573 E HA 0.462 4.815 4.350 0.004 0.000 0.278 573 E C -1.346 175.167 176.600 -0.145 0.000 0.959 573 E CA -0.459 55.884 56.400 -0.095 0.000 0.783 573 E CB 0.861 30.499 29.700 -0.103 0.000 1.095 573 E HN 0.724 nan 8.360 nan 0.000 0.399 574 I N 3.862 124.350 120.570 -0.136 0.000 2.468 574 I HA 0.302 4.474 4.170 0.004 0.000 0.284 574 I C 0.634 176.467 176.117 -0.474 0.000 1.038 574 I CA -0.653 60.438 61.300 -0.348 0.000 1.083 574 I CB 1.891 39.701 38.000 -0.316 0.000 1.223 574 I HN 0.884 nan 8.210 nan 0.000 0.443 575 G N 4.257 112.743 108.800 -0.523 0.000 2.305 575 G HA2 -0.128 3.835 3.960 0.004 0.000 0.287 575 G HA3 -0.128 3.835 3.960 0.004 0.000 0.287 575 G C 1.021 175.912 174.900 -0.015 0.000 1.036 575 G CA 0.693 45.665 45.100 -0.214 0.000 0.887 575 G HN 1.490 nan 8.290 nan 0.000 0.505 576 G N -1.915 106.847 108.800 -0.063 0.000 2.253 576 G HA2 -0.255 3.708 3.960 0.004 0.000 0.251 576 G HA3 -0.255 3.708 3.960 0.004 0.000 0.251 576 G C 0.577 175.406 174.900 -0.117 0.000 0.998 576 G CA 0.580 45.657 45.100 -0.038 0.000 0.621 576 G HN 1.360 nan 8.290 nan 0.000 0.524 577 L N 0.941 122.030 121.223 -0.223 0.000 2.395 577 L HA 0.527 4.870 4.340 0.004 0.000 0.269 577 L C 0.339 176.943 176.870 -0.443 0.000 1.133 577 L CA -0.335 54.256 54.840 -0.414 0.000 0.812 577 L CB 0.916 42.601 42.059 -0.622 0.000 1.125 577 L HN 0.189 nan 8.230 nan 0.000 0.452 578 E N 2.881 122.776 120.200 -0.508 0.000 2.114 578 E HA 0.308 4.660 4.350 0.004 0.000 0.266 578 E C -1.388 174.912 176.600 -0.501 0.000 0.896 578 E CA -0.300 55.879 56.400 -0.369 0.000 0.750 578 E CB 1.198 30.781 29.700 -0.194 0.000 1.121 578 E HN 0.296 nan 8.360 nan 0.000 0.413 579 F N 2.142 122.051 119.950 -0.068 0.000 2.309 579 F HA 0.072 4.601 4.527 0.004 0.000 0.366 579 F C 1.602 177.421 175.800 0.031 0.000 1.104 579 F CA -0.418 57.562 58.000 -0.032 0.000 1.179 579 F CB 0.909 39.875 39.000 -0.057 0.000 1.437 579 F HN 0.427 nan 8.300 nan 0.000 0.528 580 S N 1.312 117.099 115.700 0.145 0.000 2.481 580 S HA 0.179 4.652 4.470 0.004 0.000 0.231 580 S C 0.835 175.545 174.600 0.183 0.000 0.996 580 S CA 0.274 58.555 58.200 0.134 0.000 0.942 580 S CB 0.061 63.316 63.200 0.092 0.000 0.768 580 S HN 0.470 nan 8.310 nan 0.000 0.520 581 A N 1.024 124.005 122.820 0.268 0.000 2.409 581 A HA 0.589 4.911 4.320 0.004 0.000 0.300 581 A C -0.084 177.722 177.584 0.370 0.000 1.273 581 A CA -0.662 51.566 52.037 0.318 0.000 0.774 581 A CB 0.231 19.457 19.000 0.376 0.000 1.144 581 A HN 0.974 nan 8.150 nan 0.000 0.472 582 C N 0.995 120.462 119.300 0.280 0.000 3.421 582 C HA 0.488 4.950 4.460 0.004 0.000 0.194 582 C C -2.667 172.452 174.990 0.215 0.000 1.418 582 C CA -1.966 57.194 59.018 0.237 0.000 1.226 582 C CB -0.270 27.642 27.740 0.286 0.000 1.875 582 C HN 0.577 nan 8.230 nan 0.000 0.561 583 P HA 0.248 nan 4.420 nan 0.000 0.265 583 P C -0.580 176.780 177.300 0.100 0.000 1.193 583 P CA 1.033 64.120 63.100 -0.022 0.000 0.765 583 P CB 0.390 32.048 31.700 -0.070 0.000 0.823 584 F N -0.044 119.855 119.950 -0.085 0.000 2.588 584 F HA 0.785 5.314 4.527 0.004 0.000 0.314 584 F C -0.637 175.085 175.800 -0.129 0.000 1.069 584 F CA -1.182 56.764 58.000 -0.089 0.000 0.931 584 F CB 1.656 40.456 39.000 -0.334 0.000 1.260 584 F HN 0.402 nan 8.300 nan 0.000 0.465 585 S N 0.193 115.988 115.700 0.159 0.000 2.579 585 S HA 0.950 5.422 4.470 0.004 0.000 0.272 585 S C -0.740 173.825 174.600 -0.060 0.000 1.141 585 S CA -0.201 58.020 58.200 0.035 0.000 0.843 585 S CB 1.472 64.766 63.200 0.157 0.000 1.122 585 S HN 1.478 nan 8.310 nan 0.000 0.468 586 G N -0.122 108.603 108.800 -0.126 0.000 3.366 586 G HA2 0.733 4.696 3.960 0.004 0.000 0.179 586 G HA3 0.733 4.696 3.960 0.004 0.000 0.179 586 G C -1.653 173.257 174.900 0.018 0.000 1.143 586 G CA -0.330 44.626 45.100 -0.241 0.000 0.810 586 G HN 1.151 nan 8.290 nan 0.000 0.697 587 W N -1.294 120.026 121.300 0.033 0.000 3.107 587 W HA 0.803 5.466 4.660 0.004 0.000 0.331 587 W C -1.509 175.045 176.519 0.058 0.000 1.204 587 W CA -2.179 55.215 57.345 0.082 0.000 1.184 587 W CB 0.416 29.958 29.460 0.136 0.000 1.421 587 W HN 0.454 nan 8.180 nan 0.000 0.544 588 Y N 2.597 123.108 120.300 0.353 0.000 2.379 588 Y HA 0.261 4.814 4.550 0.004 0.000 0.337 588 Y C 0.914 176.890 175.900 0.126 0.000 1.238 588 Y CA -0.398 57.791 58.100 0.148 0.000 1.405 588 Y CB 1.130 39.587 38.460 -0.005 0.000 1.310 588 Y HN 0.434 nan 8.280 nan 0.000 0.569 589 M N 2.050 121.809 119.600 0.265 0.000 2.238 589 M HA 0.334 4.816 4.480 0.004 0.000 0.350 589 M C 1.118 177.435 176.300 0.030 0.000 1.138 589 M CA -0.059 55.325 55.300 0.141 0.000 1.040 589 M CB 1.325 33.983 32.600 0.097 0.000 1.639 589 M HN 0.881 nan 8.290 nan 0.000 0.451 590 G N 1.309 110.082 108.800 -0.045 0.000 2.513 590 G HA2 -0.299 3.664 3.960 0.004 0.000 0.219 590 G HA3 -0.299 3.664 3.960 0.004 0.000 0.219 590 G C 1.153 175.923 174.900 -0.217 0.000 1.160 590 G CA 1.765 46.758 45.100 -0.178 0.000 0.767 590 G HN 0.882 nan 8.290 nan 0.000 0.571 591 T N -0.747 113.723 114.554 -0.140 0.000 2.929 591 T HA -0.048 4.305 4.350 0.004 0.000 0.271 591 T C 1.918 176.486 174.700 -0.220 0.000 1.085 591 T CA 1.652 63.632 62.100 -0.201 0.000 1.125 591 T CB -0.286 68.440 68.868 -0.237 0.000 0.874 591 T HN 0.552 nan 8.240 nan 0.000 0.494 592 E N 0.946 121.044 120.200 -0.171 0.000 2.077 592 E HA -0.046 4.307 4.350 0.004 0.000 0.193 592 E C 2.070 178.458 176.600 -0.354 0.000 0.989 592 E CA 1.440 57.758 56.400 -0.136 0.000 0.800 592 E CB -0.297 29.476 29.700 0.123 0.000 0.746 592 E HN 0.604 nan 8.360 nan 0.000 0.452 593 I N 0.262 120.454 120.570 -0.631 0.000 2.385 593 I HA -0.037 4.136 4.170 0.004 0.000 0.244 593 I C 2.613 178.195 176.117 -0.891 0.000 1.089 593 I CA 0.837 61.467 61.300 -1.118 0.000 1.410 593 I CB -0.529 36.600 38.000 -1.453 0.000 1.117 593 I HN 0.097 nan 8.210 nan 0.000 0.429 594 G N 0.797 109.271 108.800 -0.544 0.000 2.442 594 G HA2 -0.145 3.818 3.960 0.004 0.000 0.219 594 G HA3 -0.145 3.818 3.960 0.004 0.000 0.219 594 G C 1.586 176.416 174.900 -0.117 0.000 1.141 594 G CA 1.251 46.206 45.100 -0.242 0.000 0.763 594 G HN 0.240 nan 8.290 nan 0.000 0.554 595 V N 0.138 119.947 119.914 -0.175 0.000 2.490 595 V HA 0.084 4.207 4.120 0.004 0.000 0.238 595 V C 2.776 178.808 176.094 -0.102 0.000 1.056 595 V CA 0.921 63.149 62.300 -0.119 0.000 1.075 595 V CB -0.302 31.425 31.823 -0.160 0.000 0.746 595 V HN 0.115 nan 8.190 nan 0.000 0.479 596 R N 0.743 121.153 120.500 -0.150 0.000 2.051 596 R HA -0.026 4.317 4.340 0.004 0.000 0.225 596 R C 1.964 178.221 176.300 -0.073 0.000 1.155 596 R CA 1.512 57.548 56.100 -0.107 0.000 0.945 596 R CB -1.161 29.068 30.300 -0.118 0.000 0.840 596 R HN 0.468 nan 8.270 nan 0.000 0.432 597 D N 0.227 120.505 120.400 -0.203 0.000 2.149 597 D HA -0.156 4.487 4.640 0.004 0.000 0.198 597 D C 2.047 178.391 176.300 0.074 0.000 0.990 597 D CA 1.311 55.200 54.000 -0.185 0.000 0.839 597 D CB -0.153 40.154 40.800 -0.823 0.000 0.948 597 D HN 0.379 nan 8.370 nan 0.000 0.460 598 Y N -0.313 119.911 120.300 -0.127 0.000 2.301 598 Y HA -0.026 4.526 4.550 0.004 0.000 0.295 598 Y C 2.416 178.364 175.900 0.079 0.000 1.119 598 Y CA 0.193 58.298 58.100 0.009 0.000 1.162 598 Y CB 0.311 38.744 38.460 -0.046 0.000 1.046 598 Y HN 0.002 nan 8.280 nan 0.000 0.538 599 C N -0.507 118.906 119.300 0.187 0.000 2.926 599 C HA 0.149 4.611 4.460 0.004 0.000 0.272 599 C C 0.275 175.307 174.990 0.071 0.000 1.249 599 C CA -0.752 58.337 59.018 0.118 0.000 1.691 599 C CB -0.953 26.831 27.740 0.072 0.000 1.983 599 C HN 0.247 nan 8.230 nan 0.000 0.615 600 D N 1.447 121.886 120.400 0.064 0.000 2.423 600 D HA 0.010 4.652 4.640 0.004 0.000 0.238 600 D C 0.847 177.182 176.300 0.058 0.000 1.142 600 D CA 0.495 54.519 54.000 0.039 0.000 0.884 600 D CB 0.368 41.191 40.800 0.038 0.000 1.199 600 D HN 0.381 nan 8.370 nan 0.000 0.438 601 N N -0.201 118.522 118.700 0.039 0.000 2.309 601 N HA -0.103 4.640 4.740 0.004 0.000 0.182 601 N C 0.664 176.199 175.510 0.041 0.000 1.018 601 N CA 0.482 53.558 53.050 0.042 0.000 0.876 601 N CB 0.192 38.697 38.487 0.031 0.000 0.972 601 N HN 0.102 nan 8.380 nan 0.000 0.434 602 S N -0.086 115.637 115.700 0.039 0.000 2.614 602 S HA 0.246 4.718 4.470 0.004 0.000 0.230 602 S C 0.513 175.137 174.600 0.039 0.000 0.952 602 S CA -0.139 58.081 58.200 0.033 0.000 0.949 602 S CB 0.287 63.506 63.200 0.032 0.000 0.786 602 S HN 0.191 nan 8.310 nan 0.000 0.478 603 R N -0.392 120.146 120.500 0.063 0.000 3.066 603 R HA 0.378 4.721 4.340 0.004 0.000 0.143 603 R C 0.601 176.940 176.300 0.065 0.000 1.187 603 R CA -0.613 55.546 56.100 0.097 0.000 0.722 603 R CB -0.912 29.504 30.300 0.194 0.000 1.366 603 R HN 0.139 nan 8.270 nan 0.000 0.421 604 Y N 1.623 122.028 120.300 0.175 0.000 2.403 604 Y HA -0.058 4.495 4.550 0.004 0.000 0.291 604 Y C 0.676 176.643 175.900 0.112 0.000 1.143 604 Y CA 1.405 59.606 58.100 0.168 0.000 1.257 604 Y CB -0.323 38.301 38.460 0.273 0.000 0.984 604 Y HN 0.568 nan 8.280 nan 0.000 0.550 605 N N 0.805 119.637 118.700 0.220 0.000 2.667 605 N HA -0.219 4.524 4.740 0.004 0.000 0.263 605 N C 0.394 175.987 175.510 0.139 0.000 1.038 605 N CA 0.322 53.458 53.050 0.144 0.000 0.749 605 N CB -0.949 37.593 38.487 0.092 0.000 0.892 605 N HN 0.613 nan 8.380 nan 0.000 0.546 606 I N -2.073 118.585 120.570 0.147 0.000 3.956 606 I HA 0.098 4.270 4.170 0.004 0.000 0.333 606 I C 1.610 177.799 176.117 0.120 0.000 1.302 606 I CA -0.460 60.902 61.300 0.103 0.000 1.122 606 I CB 0.013 38.032 38.000 0.033 0.000 1.013 606 I HN 0.239 nan 8.210 nan 0.000 0.405 607 L N 1.149 122.462 121.223 0.149 0.000 2.013 607 L HA -0.202 4.141 4.340 0.004 0.000 0.212 607 L C 2.666 179.713 176.870 0.296 0.000 1.073 607 L CA 1.903 56.863 54.840 0.199 0.000 0.753 607 L CB -0.528 41.618 42.059 0.145 0.000 0.890 607 L HN 0.394 nan 8.230 nan 0.000 0.432 608 E N -0.228 120.130 120.200 0.264 0.000 2.012 608 E HA -0.309 4.043 4.350 0.004 0.000 0.197 608 E C 2.069 178.697 176.600 0.046 0.000 1.007 608 E CA 1.606 58.112 56.400 0.176 0.000 0.816 608 E CB -0.173 29.585 29.700 0.096 0.000 0.762 608 E HN 0.430 nan 8.360 nan 0.000 0.451 609 E N 0.579 120.790 120.200 0.019 0.000 2.130 609 E HA -0.208 4.144 4.350 0.004 0.000 0.196 609 E C 2.068 178.625 176.600 -0.072 0.000 0.998 609 E CA 1.261 57.633 56.400 -0.047 0.000 0.806 609 E CB 0.150 29.828 29.700 -0.036 0.000 0.738 609 E HN 0.055 nan 8.360 nan 0.000 0.459 610 V N 0.951 120.877 119.914 0.020 0.000 2.379 610 V HA -0.200 3.922 4.120 0.004 0.000 0.245 610 V C 2.471 178.597 176.094 0.053 0.000 1.044 610 V CA 1.540 63.893 62.300 0.090 0.000 1.036 610 V CB -0.720 31.226 31.823 0.205 0.000 0.664 610 V HN 0.434 nan 8.190 nan 0.000 0.453 611 A N 0.260 123.140 122.820 0.100 0.000 1.873 611 A HA -0.291 4.032 4.320 0.004 0.000 0.218 611 A C 2.260 179.773 177.584 -0.118 0.000 1.193 611 A CA 2.316 54.406 52.037 0.088 0.000 0.629 611 A CB -0.530 18.584 19.000 0.190 0.000 0.826 611 A HN 0.550 nan 8.150 nan 0.000 0.447 612 K N -0.367 119.918 120.400 -0.192 0.000 2.000 612 K HA -0.208 4.115 4.320 0.004 0.000 0.218 612 K C 2.065 178.445 176.600 -0.367 0.000 1.053 612 K CA 1.688 57.817 56.287 -0.264 0.000 0.946 612 K CB -0.269 32.086 32.500 -0.242 0.000 0.723 612 K HN 0.237 nan 8.250 nan 0.000 0.446 613 K N 0.665 120.733 120.400 -0.553 0.000 2.127 613 K HA -0.151 4.172 4.320 0.004 0.000 0.208 613 K C 1.990 178.052 176.600 -0.895 0.000 1.047 613 K CA 1.662 57.334 56.287 -1.025 0.000 0.927 613 K CB -0.314 30.959 32.500 -2.047 0.000 0.716 613 K HN 0.342 nan 8.250 nan 0.000 0.450 614 M N 0.094 119.386 119.600 -0.513 0.000 2.562 614 M HA -0.053 4.429 4.480 0.004 0.000 0.257 614 M C -0.304 175.885 176.300 -0.185 0.000 1.099 614 M CA 0.298 55.441 55.300 -0.261 0.000 1.099 614 M CB -0.421 32.136 32.600 -0.073 0.000 1.427 614 M HN 0.102 nan 8.290 nan 0.000 0.489 615 D N 1.789 122.060 120.400 -0.216 0.000 2.927 615 D HA -0.150 4.492 4.640 0.004 0.000 0.236 615 D C -1.069 175.175 176.300 -0.093 0.000 1.163 615 D CA 0.245 54.148 54.000 -0.163 0.000 0.801 615 D CB -0.495 40.215 40.800 -0.149 0.000 0.975 615 D HN 0.260 nan 8.370 nan 0.000 0.413 616 L N 0.810 121.985 121.223 -0.080 0.000 2.365 616 L HA 0.447 4.790 4.340 0.004 0.000 0.267 616 L C 0.820 177.643 176.870 -0.078 0.000 1.033 616 L CA -0.991 53.843 54.840 -0.010 0.000 0.802 616 L CB 0.834 42.956 42.059 0.104 0.000 1.267 616 L HN 0.131 nan 8.230 nan 0.000 0.457 617 D N 1.488 121.872 120.400 -0.026 0.000 2.402 617 D HA 0.150 4.792 4.640 0.004 0.000 0.235 617 D C 0.361 176.552 176.300 -0.183 0.000 1.226 617 D CA 0.167 54.123 54.000 -0.073 0.000 0.918 617 D CB 0.812 41.612 40.800 -0.000 0.000 1.043 617 D HN 0.369 nan 8.370 nan 0.000 0.506 618 M N 2.633 121.969 119.600 -0.440 0.000 2.494 618 M HA 0.124 4.607 4.480 0.004 0.000 0.232 618 M C 1.695 177.723 176.300 -0.452 0.000 1.137 618 M CA -0.054 54.687 55.300 -0.931 0.000 1.012 618 M CB 0.454 32.357 32.600 -1.160 0.000 1.567 618 M HN 0.174 nan 8.290 nan 0.000 0.486 619 R N 1.789 122.169 120.500 -0.200 0.000 2.075 619 R HA -0.033 4.309 4.340 0.004 0.000 0.232 619 R C 0.395 176.702 176.300 0.012 0.000 1.126 619 R CA 0.960 57.010 56.100 -0.084 0.000 0.963 619 R CB -0.092 30.175 30.300 -0.056 0.000 0.858 619 R HN 0.353 nan 8.270 nan 0.000 0.435 620 K N -0.154 120.292 120.400 0.077 0.000 2.427 620 K HA 0.247 4.570 4.320 0.004 0.000 0.252 620 K C 0.444 177.196 176.600 0.254 0.000 0.931 620 K CA -0.392 55.977 56.287 0.136 0.000 0.793 620 K CB 1.962 34.513 32.500 0.085 0.000 1.211 620 K HN -0.135 nan 8.250 nan 0.000 0.426 621 T N -1.416 113.276 114.554 0.230 0.000 2.803 621 T HA -0.240 4.113 4.350 0.004 0.000 0.269 621 T C 1.807 176.570 174.700 0.104 0.000 1.052 621 T CA 1.843 64.050 62.100 0.179 0.000 1.136 621 T CB -0.658 68.251 68.868 0.070 0.000 0.864 621 T HN 0.678 nan 8.240 nan 0.000 0.467 622 S N 2.009 117.764 115.700 0.092 0.000 2.537 622 S HA -0.092 4.380 4.470 0.004 0.000 0.240 622 S C 2.116 176.765 174.600 0.081 0.000 0.981 622 S CA 0.938 59.176 58.200 0.064 0.000 0.948 622 S CB -0.958 62.273 63.200 0.051 0.000 0.759 622 S HN 0.834 nan 8.310 nan 0.000 0.531 623 S N 1.724 117.509 115.700 0.142 0.000 2.489 623 S HA 0.195 4.667 4.470 0.004 0.000 0.228 623 S C 0.983 175.663 174.600 0.134 0.000 0.995 623 S CA 0.342 58.632 58.200 0.150 0.000 0.934 623 S CB -0.932 62.394 63.200 0.211 0.000 0.771 623 S HN 0.647 nan 8.310 nan 0.000 0.522 624 L N 0.808 122.082 121.223 0.085 0.000 3.730 624 L HA -0.156 4.187 4.340 0.004 0.000 0.410 624 L C 1.527 178.401 176.870 0.007 0.000 1.234 624 L CA 0.619 55.447 54.840 -0.021 0.000 0.911 624 L CB -2.526 39.534 42.059 0.002 0.000 1.942 624 L HN 0.737 nan 8.230 nan 0.000 0.860 625 W N -0.036 121.278 121.300 0.023 0.000 2.388 625 W HA -0.122 4.540 4.660 0.004 0.000 0.294 625 W C 1.728 178.268 176.519 0.035 0.000 1.212 625 W CA 1.296 58.657 57.345 0.026 0.000 1.271 625 W CB -0.690 28.778 29.460 0.013 0.000 1.126 625 W HN 0.253 nan 8.180 nan 0.000 0.535 626 K N 1.047 120.902 120.400 -0.908 0.000 2.057 626 K HA -0.179 4.143 4.320 0.004 0.000 0.207 626 K C 1.522 177.955 176.600 -0.278 0.000 1.049 626 K CA 2.450 58.254 56.287 -0.805 0.000 0.931 626 K CB -0.339 31.540 32.500 -1.036 0.000 0.714 626 K HN 0.048 nan 8.250 nan 0.000 0.440 627 D N 0.423 120.693 120.400 -0.216 0.000 2.144 627 D HA -0.143 4.499 4.640 0.004 0.000 0.199 627 D C 1.960 178.262 176.300 0.002 0.000 0.984 627 D CA 1.015 54.962 54.000 -0.088 0.000 0.834 627 D CB 0.011 40.769 40.800 -0.070 0.000 0.955 627 D HN 0.205 nan 8.370 nan 0.000 0.465 628 Q N -0.020 119.809 119.800 0.047 0.000 2.079 628 Q HA -0.048 4.295 4.340 0.004 0.000 0.200 628 Q C 2.232 178.329 176.000 0.163 0.000 0.974 628 Q CA 1.256 57.129 55.803 0.117 0.000 0.840 628 Q CB -0.130 28.697 28.738 0.149 0.000 0.898 628 Q HN 0.304 nan 8.270 nan 0.000 0.430 629 A N 0.585 123.513 122.820 0.180 0.000 2.015 629 A HA -0.150 4.173 4.320 0.004 0.000 0.219 629 A C 1.958 179.662 177.584 0.200 0.000 1.163 629 A CA 0.808 52.984 52.037 0.230 0.000 0.646 629 A CB -0.408 18.749 19.000 0.262 0.000 0.806 629 A HN 0.330 nan 8.150 nan 0.000 0.448 630 L N -0.127 121.165 121.223 0.116 0.000 2.027 630 L HA -0.089 4.253 4.340 0.004 0.000 0.206 630 L C 2.392 179.319 176.870 0.095 0.000 1.074 630 L CA 1.857 56.747 54.840 0.082 0.000 0.745 630 L CB -0.575 41.488 42.059 0.006 0.000 0.898 630 L HN 0.156 nan 8.230 nan 0.000 0.433 631 V N -0.229 119.745 119.914 0.100 0.000 2.295 631 V HA -0.224 3.899 4.120 0.004 0.000 0.246 631 V C 2.653 178.832 176.094 0.142 0.000 1.049 631 V CA 1.684 64.047 62.300 0.105 0.000 1.024 631 V CB -0.720 31.167 31.823 0.107 0.000 0.648 631 V HN 0.429 nan 8.190 nan 0.000 0.447 632 E N 0.144 120.478 120.200 0.223 0.000 2.085 632 E HA -0.180 4.172 4.350 0.004 0.000 0.194 632 E C 2.144 178.901 176.600 0.261 0.000 0.994 632 E CA 1.455 58.055 56.400 0.333 0.000 0.801 632 E CB -0.373 29.613 29.700 0.476 0.000 0.743 632 E HN 0.588 nan 8.360 nan 0.000 0.453 633 I N 1.490 122.227 120.570 0.278 0.000 2.226 633 I HA -0.250 3.922 4.170 0.004 0.000 0.245 633 I C 2.080 178.245 176.117 0.081 0.000 1.100 633 I CA 0.868 62.323 61.300 0.258 0.000 1.374 633 I CB -0.318 37.892 38.000 0.351 0.000 1.057 633 I HN 0.071 nan 8.210 nan 0.000 0.413 634 N N 0.825 119.560 118.700 0.057 0.000 2.331 634 N HA -0.059 4.684 4.740 0.004 0.000 0.180 634 N C 1.970 177.453 175.510 -0.045 0.000 1.019 634 N CA 1.149 54.194 53.050 -0.009 0.000 0.881 634 N CB 0.104 38.591 38.487 -0.001 0.000 0.972 634 N HN 0.378 nan 8.380 nan 0.000 0.435 635 I N 1.161 121.696 120.570 -0.059 0.000 2.252 635 I HA -0.188 3.984 4.170 0.004 0.000 0.245 635 I C 2.388 178.348 176.117 -0.262 0.000 1.102 635 I CA 0.569 61.777 61.300 -0.152 0.000 1.385 635 I CB -0.168 37.712 38.000 -0.200 0.000 1.064 635 I HN 0.040 nan 8.210 nan 0.000 0.414 636 A N 0.221 122.829 122.820 -0.354 0.000 1.933 636 A HA -0.135 4.187 4.320 0.004 0.000 0.218 636 A C 2.399 179.888 177.584 -0.159 0.000 1.175 636 A CA 1.500 53.269 52.037 -0.447 0.000 0.628 636 A CB -0.801 17.610 19.000 -0.981 0.000 0.814 636 A HN 0.241 nan 8.150 nan 0.000 0.444 637 V N -0.035 119.818 119.914 -0.101 0.000 2.307 637 V HA -0.219 3.903 4.120 0.004 0.000 0.245 637 V C 2.563 178.619 176.094 -0.063 0.000 1.045 637 V CA 1.862 64.125 62.300 -0.062 0.000 1.024 637 V CB -0.689 31.016 31.823 -0.197 0.000 0.651 637 V HN 0.565 nan 8.190 nan 0.000 0.449 638 L N -1.272 119.901 121.223 -0.083 0.000 2.017 638 L HA -0.215 4.127 4.340 0.004 0.000 0.208 638 L C 2.505 179.405 176.870 0.050 0.000 1.073 638 L CA 2.085 56.901 54.840 -0.040 0.000 0.745 638 L CB -0.753 41.286 42.059 -0.034 0.000 0.894 638 L HN 0.404 nan 8.230 nan 0.000 0.432 639 Y N 0.657 120.896 120.300 -0.102 0.000 2.128 639 Y HA -0.290 4.263 4.550 0.004 0.000 0.284 639 Y C 2.775 178.654 175.900 -0.035 0.000 1.154 639 Y CA 1.768 59.805 58.100 -0.106 0.000 1.149 639 Y CB -0.318 38.011 38.460 -0.219 0.000 0.976 639 Y HN 0.078 nan 8.280 nan 0.000 0.505 640 S N 0.082 115.763 115.700 -0.031 0.000 2.368 640 S HA -0.173 4.300 4.470 0.004 0.000 0.225 640 S C 1.784 176.368 174.600 -0.027 0.000 1.030 640 S CA 1.511 59.667 58.200 -0.073 0.000 0.999 640 S CB -0.733 62.523 63.200 0.092 0.000 0.844 640 S HN 0.427 nan 8.310 nan 0.000 0.459 641 F N 1.942 121.821 119.950 -0.118 0.000 2.146 641 F HA -0.063 4.466 4.527 0.004 0.000 0.298 641 F C 2.645 178.380 175.800 -0.109 0.000 1.096 641 F CA 0.978 58.931 58.000 -0.079 0.000 1.275 641 F CB -0.710 38.269 39.000 -0.035 0.000 1.008 641 F HN 0.213 nan 8.300 nan 0.000 0.480 642 Q N -0.774 119.055 119.800 0.049 0.000 2.119 642 Q HA -0.146 4.196 4.340 0.004 0.000 0.201 642 Q C 2.342 178.262 176.000 -0.132 0.000 0.972 642 Q CA 1.718 57.497 55.803 -0.040 0.000 0.847 642 Q CB -0.326 28.388 28.738 -0.040 0.000 0.903 642 Q HN 0.260 nan 8.270 nan 0.000 0.433 643 S N 1.034 116.579 115.700 -0.257 0.000 2.383 643 S HA -0.105 4.367 4.470 0.004 0.000 0.227 643 S C 0.914 175.398 174.600 -0.193 0.000 1.026 643 S CA 1.161 59.180 58.200 -0.300 0.000 0.981 643 S CB -0.049 62.838 63.200 -0.521 0.000 0.818 643 S HN 0.324 nan 8.310 nan 0.000 0.472 644 D N 0.755 121.047 120.400 -0.179 0.000 2.328 644 D HA 0.150 4.792 4.640 0.004 0.000 0.226 644 D C -0.071 176.154 176.300 -0.126 0.000 1.066 644 D CA 0.121 54.029 54.000 -0.153 0.000 0.861 644 D CB -0.104 40.582 40.800 -0.190 0.000 0.912 644 D HN 0.276 nan 8.370 nan 0.000 0.521 645 K N -0.318 120.019 120.400 -0.105 0.000 3.257 645 K HA -0.140 4.183 4.320 0.004 0.000 0.270 645 K C -0.934 175.623 176.600 -0.073 0.000 0.984 645 K CA 0.099 56.339 56.287 -0.079 0.000 0.739 645 K CB -1.464 30.992 32.500 -0.073 0.000 1.351 645 K HN 0.015 nan 8.250 nan 0.000 0.463 646 V N 1.297 121.173 119.914 -0.063 0.000 2.409 646 V HA 0.145 4.267 4.120 0.004 0.000 0.291 646 V C 0.713 176.870 176.094 0.106 0.000 1.020 646 V CA -0.761 61.520 62.300 -0.032 0.000 0.848 646 V CB 1.928 33.620 31.823 -0.218 0.000 0.990 646 V HN 0.303 nan 8.190 nan 0.000 0.430 647 T N 6.384 120.972 114.554 0.055 0.000 2.933 647 T HA 0.385 4.738 4.350 0.004 0.000 0.306 647 T C -0.218 174.581 174.700 0.165 0.000 1.045 647 T CA 0.889 62.969 62.100 -0.032 0.000 1.143 647 T CB 0.163 68.869 68.868 -0.270 0.000 1.003 647 T HN 0.606 nan 8.240 nan 0.000 0.540 648 I N 1.946 122.555 120.570 0.064 0.000 2.897 648 I HA 0.606 4.778 4.170 0.004 0.000 0.299 648 I C -1.735 174.430 176.117 0.079 0.000 1.527 648 I CA -0.904 60.481 61.300 0.142 0.000 0.979 648 I CB 1.838 39.870 38.000 0.052 0.000 1.360 648 I HN 0.486 nan 8.210 nan 0.000 0.495 649 V N 4.675 124.676 119.914 0.145 0.000 2.841 649 V HA 0.525 4.647 4.120 0.004 0.000 0.310 649 V C -1.297 174.844 176.094 0.079 0.000 1.090 649 V CA -0.236 62.140 62.300 0.126 0.000 0.930 649 V CB 2.292 34.261 31.823 0.244 0.000 1.014 649 V HN 0.895 nan 8.190 nan 0.000 0.425 650 D N 3.598 124.018 120.400 0.032 0.000 2.383 650 D HA 0.239 4.881 4.640 0.004 0.000 0.248 650 D C 1.218 177.492 176.300 -0.044 0.000 1.170 650 D CA 0.097 54.085 54.000 -0.019 0.000 0.977 650 D CB 0.466 41.214 40.800 -0.088 0.000 1.120 650 D HN 0.736 nan 8.370 nan 0.000 0.481 651 H N -0.601 118.395 119.070 -0.122 0.000 2.491 651 H HA -0.104 4.455 4.556 0.004 0.000 0.290 651 H C 0.937 176.165 175.328 -0.166 0.000 1.050 651 H CA 1.120 57.067 56.048 -0.169 0.000 1.309 651 H CB -0.482 29.127 29.762 -0.255 0.000 1.392 651 H HN 0.498 nan 8.280 nan 0.000 0.554 652 H N 0.804 119.679 119.070 -0.324 0.000 2.307 652 H HA -0.057 4.501 4.556 0.004 0.000 0.303 652 H C 2.466 177.776 175.328 -0.030 0.000 1.073 652 H CA 1.358 57.320 56.048 -0.143 0.000 1.338 652 H CB -0.223 29.424 29.762 -0.191 0.000 1.389 652 H HN 0.368 nan 8.280 nan 0.000 0.503 653 S N 0.569 116.319 115.700 0.084 0.000 2.359 653 S HA -0.157 4.315 4.470 0.004 0.000 0.224 653 S C 2.422 177.090 174.600 0.113 0.000 1.035 653 S CA 1.317 59.570 58.200 0.088 0.000 1.018 653 S CB -0.334 62.907 63.200 0.068 0.000 0.876 653 S HN 0.480 nan 8.310 nan 0.000 0.448 654 A N 0.712 123.598 122.820 0.110 0.000 1.902 654 A HA -0.087 4.236 4.320 0.004 0.000 0.217 654 A C 2.479 180.163 177.584 0.167 0.000 1.181 654 A CA 2.428 54.551 52.037 0.144 0.000 0.623 654 A CB -1.574 17.501 19.000 0.126 0.000 0.818 654 A HN 0.795 nan 8.150 nan 0.000 0.443 655 T N -2.379 112.260 114.554 0.143 0.000 2.857 655 T HA -0.093 4.260 4.350 0.004 0.000 0.266 655 T C 1.741 176.579 174.700 0.230 0.000 1.048 655 T CA 1.361 63.571 62.100 0.183 0.000 1.139 655 T CB -0.279 68.665 68.868 0.126 0.000 0.874 655 T HN 0.609 nan 8.240 nan 0.000 0.455 656 E N 1.081 121.387 120.200 0.177 0.000 2.077 656 E HA -0.130 4.223 4.350 0.004 0.000 0.193 656 E C 2.326 179.019 176.600 0.155 0.000 0.989 656 E CA 1.255 57.747 56.400 0.154 0.000 0.800 656 E CB -0.221 29.550 29.700 0.119 0.000 0.746 656 E HN 0.514 nan 8.360 nan 0.000 0.452 657 S N 0.075 115.875 115.700 0.167 0.000 2.368 657 S HA -0.137 4.336 4.470 0.004 0.000 0.224 657 S C 1.479 176.201 174.600 0.203 0.000 1.029 657 S CA 1.003 59.301 58.200 0.163 0.000 0.988 657 S CB -0.418 62.880 63.200 0.164 0.000 0.838 657 S HN 0.401 nan 8.310 nan 0.000 0.462 658 F N 2.341 122.362 119.950 0.118 0.000 2.161 658 F HA -0.114 4.415 4.527 0.004 0.000 0.300 658 F C 1.787 177.690 175.800 0.172 0.000 1.089 658 F CA 1.046 59.135 58.000 0.149 0.000 1.282 658 F CB -0.218 38.849 39.000 0.112 0.000 1.010 658 F HN 0.107 nan 8.300 nan 0.000 0.485 659 I N 0.624 121.259 120.570 0.109 0.000 2.226 659 I HA -0.263 3.909 4.170 0.004 0.000 0.245 659 I C 2.229 178.313 176.117 -0.055 0.000 1.100 659 I CA 1.457 62.760 61.300 0.005 0.000 1.374 659 I CB -1.220 36.846 38.000 0.109 0.000 1.057 659 I HN 0.213 nan 8.210 nan 0.000 0.413 660 K N -0.462 119.943 120.400 0.009 0.000 2.057 660 K HA -0.231 4.092 4.320 0.004 0.000 0.206 660 K C 2.166 178.756 176.600 -0.018 0.000 1.050 660 K CA 1.358 57.649 56.287 0.007 0.000 0.935 660 K CB -0.363 32.163 32.500 0.044 0.000 0.715 660 K HN 0.314 nan 8.250 nan 0.000 0.439 661 H N 1.146 120.151 119.070 -0.108 0.000 2.319 661 H HA -0.097 4.461 4.556 0.004 0.000 0.299 661 H C 2.053 177.270 175.328 -0.186 0.000 1.092 661 H CA 2.123 58.096 56.048 -0.126 0.000 1.302 661 H CB -0.090 29.587 29.762 -0.141 0.000 1.373 661 H HN 0.068 nan 8.280 nan 0.000 0.497 662 M N 0.088 119.404 119.600 -0.474 0.000 2.108 662 M HA -0.187 4.296 4.480 0.004 0.000 0.261 662 M C 1.966 178.198 176.300 -0.114 0.000 1.066 662 M CA 2.181 57.231 55.300 -0.415 0.000 1.107 662 M CB -0.050 32.273 32.600 -0.461 0.000 1.356 662 M HN 0.463 nan 8.290 nan 0.000 0.406 663 E N 0.014 120.147 120.200 -0.111 0.000 2.051 663 E HA -0.235 4.118 4.350 0.004 0.000 0.192 663 E C 1.724 178.317 176.600 -0.012 0.000 0.991 663 E CA 1.483 57.854 56.400 -0.048 0.000 0.799 663 E CB -0.302 29.361 29.700 -0.062 0.000 0.748 663 E HN 0.549 nan 8.360 nan 0.000 0.449 664 N N 1.057 119.718 118.700 -0.066 0.000 2.061 664 N HA -0.218 4.525 4.740 0.004 0.000 0.193 664 N C 1.646 177.113 175.510 -0.071 0.000 1.030 664 N CA 1.413 54.430 53.050 -0.056 0.000 0.856 664 N CB 0.009 38.462 38.487 -0.058 0.000 1.023 664 N HN 0.093 nan 8.380 nan 0.000 0.424 665 E N -0.834 119.256 120.200 -0.182 0.000 2.110 665 E HA -0.179 4.174 4.350 0.004 0.000 0.193 665 E C 1.818 178.352 176.600 -0.111 0.000 0.988 665 E CA 0.846 57.122 56.400 -0.207 0.000 0.804 665 E CB -0.373 29.084 29.700 -0.405 0.000 0.745 665 E HN 0.578 nan 8.360 nan 0.000 0.458 666 Y N 0.969 121.196 120.300 -0.120 0.000 2.200 666 Y HA -0.139 4.414 4.550 0.005 0.000 0.290 666 Y C 2.626 178.505 175.900 -0.035 0.000 1.137 666 Y CA 1.404 59.471 58.100 -0.054 0.000 1.163 666 Y CB -0.084 38.355 38.460 -0.035 0.000 0.988 666 Y HN -0.052 nan 8.280 nan 0.000 0.518 667 R N -0.829 119.741 120.500 0.115 0.000 2.066 667 R HA -0.154 4.188 4.340 0.004 0.000 0.232 667 R C 2.414 178.729 176.300 0.025 0.000 1.131 667 R CA 1.763 57.900 56.100 0.060 0.000 0.955 667 R CB -0.879 29.444 30.300 0.038 0.000 0.851 667 R HN 0.550 nan 8.270 nan 0.000 0.432 668 C N -1.269 118.034 119.300 0.005 0.000 2.563 668 C HA 0.316 4.779 4.460 0.004 0.000 0.268 668 C C 2.026 177.004 174.990 -0.021 0.000 1.365 668 C CA -0.201 58.816 59.018 -0.002 0.000 1.754 668 C CB -0.214 27.533 27.740 0.012 0.000 1.932 668 C HN 0.356 nan 8.230 nan 0.000 0.536 669 R N -0.102 120.364 120.500 -0.056 0.000 2.513 669 R HA 0.314 4.656 4.340 0.004 0.000 0.245 669 R C 1.505 177.735 176.300 -0.117 0.000 0.908 669 R CA 0.903 56.950 56.100 -0.088 0.000 1.023 669 R CB 0.425 30.649 30.300 -0.127 0.000 1.338 669 R HN 0.617 nan 8.270 nan 0.000 0.575 670 G N 0.061 108.789 108.800 -0.121 0.000 2.132 670 G HA2 -0.140 3.822 3.960 0.004 0.000 0.234 670 G HA3 -0.140 3.822 3.960 0.004 0.000 0.234 670 G C 0.105 174.827 174.900 -0.296 0.000 0.989 670 G CA 0.084 45.104 45.100 -0.133 0.000 0.676 670 G HN 0.808 nan 8.290 nan 0.000 0.522 671 G N -2.451 106.018 108.800 -0.552 0.000 2.336 671 G HA2 0.529 4.492 3.960 0.004 0.000 0.300 671 G HA3 0.529 4.492 3.960 0.004 0.000 0.300 671 G C -0.823 173.699 174.900 -0.629 0.000 1.375 671 G CA 0.354 44.918 45.100 -0.894 0.000 0.885 671 G HN 1.826 nan 8.290 nan 0.000 0.599 672 C N 2.496 121.493 119.300 -0.504 0.000 3.220 672 C HA 0.599 5.061 4.460 0.004 0.000 0.352 672 C C -2.470 172.426 174.990 -0.156 0.000 1.031 672 C CA -1.146 57.735 59.018 -0.227 0.000 1.338 672 C CB 0.472 28.131 27.740 -0.135 0.000 1.763 672 C HN 0.694 nan 8.230 nan 0.000 0.548 673 P HA 0.372 nan 4.420 nan 0.000 0.264 673 P C -0.532 176.667 177.300 -0.169 0.000 1.193 673 P CA 0.718 63.456 63.100 -0.604 0.000 0.763 673 P CB 1.064 32.141 31.700 -1.040 0.000 0.810 674 A N 2.525 125.317 122.820 -0.047 0.000 2.486 674 A HA 0.422 4.744 4.320 0.004 0.000 0.300 674 A C -1.028 176.618 177.584 0.103 0.000 1.048 674 A CA -0.566 51.538 52.037 0.113 0.000 0.696 674 A CB 1.337 20.539 19.000 0.336 0.000 1.278 674 A HN 0.457 nan 8.150 nan 0.000 0.405 675 D N 1.837 122.293 120.400 0.094 0.000 2.443 675 D HA 0.138 4.780 4.640 0.004 0.000 0.221 675 D C 0.757 177.201 176.300 0.240 0.000 1.097 675 D CA -0.487 53.599 54.000 0.145 0.000 0.865 675 D CB 0.380 41.224 40.800 0.073 0.000 1.034 675 D HN 0.592 nan 8.370 nan 0.000 0.511 676 W N 3.900 125.243 121.300 0.071 0.000 2.321 676 W HA -0.263 4.400 4.660 0.004 0.000 0.306 676 W C 1.750 178.307 176.519 0.064 0.000 1.217 676 W CA 1.167 58.543 57.345 0.051 0.000 1.257 676 W CB 0.027 29.495 29.460 0.013 0.000 1.145 676 W HN 0.312 nan 8.180 nan 0.000 0.509 677 V N -0.434 119.797 119.914 0.529 0.000 2.380 677 V HA -0.325 3.797 4.120 0.004 0.000 0.251 677 V C 1.555 177.775 176.094 0.210 0.000 1.063 677 V CA 2.132 64.676 62.300 0.407 0.000 1.055 677 V CB -0.909 31.144 31.823 0.385 0.000 0.657 677 V HN 0.319 nan 8.190 nan 0.000 0.455 678 W N -1.435 119.869 121.300 0.006 0.000 2.630 678 W HA 0.216 4.879 4.660 0.004 0.000 0.271 678 W C 2.190 178.618 176.519 -0.151 0.000 1.244 678 W CA -0.051 57.263 57.345 -0.051 0.000 1.353 678 W CB -0.156 29.295 29.460 -0.014 0.000 1.080 678 W HN 0.083 nan 8.180 nan 0.000 0.594 679 I N 0.009 120.565 120.570 -0.023 0.000 2.252 679 I HA -0.108 4.065 4.170 0.004 0.000 0.245 679 I C 0.698 176.623 176.117 -0.321 0.000 1.102 679 I CA 0.864 62.016 61.300 -0.246 0.000 1.385 679 I CB -1.616 36.167 38.000 -0.362 0.000 1.064 679 I HN -0.413 nan 8.210 nan 0.000 0.414 680 V N 3.817 123.453 119.914 -0.464 0.000 2.529 680 V HA 0.053 4.175 4.120 0.004 0.000 0.292 680 V C -1.865 174.060 176.094 -0.281 0.000 1.028 680 V CA -1.015 61.008 62.300 -0.461 0.000 1.074 680 V CB -0.181 31.165 31.823 -0.796 0.000 0.958 680 V HN 0.143 nan 8.190 nan 0.000 0.481 681 P HA 0.071 nan 4.420 nan 0.000 0.267 681 P C -1.809 175.362 177.300 -0.216 0.000 1.201 681 P CA -0.885 62.091 63.100 -0.206 0.000 0.775 681 P CB 0.036 31.611 31.700 -0.209 0.000 0.854 682 P HA 0.009 nan 4.420 nan 0.000 0.247 682 P C -0.112 177.078 177.300 -0.183 0.000 1.225 682 P CA 1.035 64.020 63.100 -0.192 0.000 0.768 682 P CB -0.028 31.556 31.700 -0.193 0.000 1.020 683 M N -4.901 114.556 119.600 -0.238 0.000 2.520 683 M HA 0.508 4.990 4.480 0.004 0.000 0.283 683 M C -0.341 175.827 176.300 -0.219 0.000 1.237 683 M CA -0.619 54.551 55.300 -0.216 0.000 0.885 683 M CB 1.906 34.359 32.600 -0.245 0.000 1.727 683 M HN -0.364 nan 8.290 nan 0.000 0.468 684 S N 0.633 116.262 115.700 -0.118 0.000 3.587 684 S HA -0.182 4.290 4.470 0.004 0.000 0.337 684 S C 1.144 175.709 174.600 -0.059 0.000 1.119 684 S CA 0.965 59.136 58.200 -0.050 0.000 0.976 684 S CB -1.934 61.296 63.200 0.050 0.000 0.922 684 S HN 1.261 nan 8.310 nan 0.000 0.503 685 G N 2.304 111.049 108.800 -0.091 0.000 2.681 685 G HA2 -0.380 3.582 3.960 0.004 0.000 0.220 685 G HA3 -0.380 3.582 3.960 0.004 0.000 0.220 685 G C 1.449 176.240 174.900 -0.182 0.000 1.210 685 G CA 1.784 46.844 45.100 -0.066 0.000 0.783 685 G HN 1.364 nan 8.290 nan 0.000 0.609 686 S N 0.681 116.025 115.700 -0.593 0.000 2.555 686 S HA 0.056 4.529 4.470 0.004 0.000 0.230 686 S C 2.016 176.585 174.600 -0.052 0.000 0.978 686 S CA 0.962 58.673 58.200 -0.815 0.000 0.934 686 S CB -0.396 62.031 63.200 -1.288 0.000 0.766 686 S HN 0.810 nan 8.310 nan 0.000 0.533 687 I N 0.603 121.185 120.570 0.020 0.000 3.861 687 I HA 0.283 4.456 4.170 0.004 0.000 0.329 687 I C 0.207 176.460 176.117 0.226 0.000 1.321 687 I CA -0.389 60.994 61.300 0.138 0.000 1.126 687 I CB -0.471 37.606 38.000 0.129 0.000 1.018 687 I HN 0.202 nan 8.210 nan 0.000 0.407 688 T N -1.830 112.852 114.554 0.214 0.000 2.855 688 T HA 0.466 4.819 4.350 0.004 0.000 0.281 688 T C -1.589 173.283 174.700 0.287 0.000 1.007 688 T CA -1.936 60.304 62.100 0.233 0.000 1.009 688 T CB 1.956 70.912 68.868 0.147 0.000 0.983 688 T HN -0.098 nan 8.240 nan 0.000 0.455 689 P HA -0.132 nan 4.420 nan 0.000 0.218 689 P C 1.835 179.337 177.300 0.338 0.000 1.148 689 P CA 1.211 64.507 63.100 0.327 0.000 0.822 689 P CB -0.319 31.517 31.700 0.227 0.000 0.784 690 V N -3.340 116.715 119.914 0.236 0.000 2.469 690 V HA -0.234 3.889 4.120 0.004 0.000 0.251 690 V C 2.411 178.573 176.094 0.114 0.000 1.064 690 V CA 1.458 63.856 62.300 0.164 0.000 1.066 690 V CB -2.333 29.506 31.823 0.027 0.000 0.667 690 V HN -0.099 nan 8.190 nan 0.000 0.461 691 F N 1.820 121.719 119.950 -0.084 0.000 2.120 691 F HA -0.217 4.312 4.527 0.004 0.000 0.300 691 F C 2.509 178.403 175.800 0.157 0.000 1.095 691 F CA 2.414 60.363 58.000 -0.086 0.000 1.249 691 F CB -0.324 38.512 39.000 -0.274 0.000 0.995 691 F HN 0.275 nan 8.300 nan 0.000 0.480 692 H N -0.999 118.425 119.070 0.590 0.000 2.547 692 H HA 0.075 4.634 4.556 0.004 0.000 0.266 692 H C 0.348 175.937 175.328 0.436 0.000 0.988 692 H CA 0.335 56.683 56.048 0.499 0.000 1.147 692 H CB -0.245 29.774 29.762 0.428 0.000 1.365 692 H HN 0.268 nan 8.280 nan 0.000 0.589 693 Q N 1.900 121.984 119.800 0.475 0.000 2.331 693 Q HA 0.147 4.490 4.340 0.004 0.000 0.257 693 Q C -0.554 175.699 176.000 0.422 0.000 0.957 693 Q CA -0.361 55.679 55.803 0.394 0.000 0.923 693 Q CB 0.754 29.686 28.738 0.324 0.000 1.212 693 Q HN 0.229 nan 8.270 nan 0.000 0.443 694 E N 3.526 123.917 120.200 0.319 0.000 2.373 694 E HA 0.250 4.603 4.350 0.004 0.000 0.267 694 E C -0.496 176.253 176.600 0.249 0.000 1.032 694 E CA 0.292 56.839 56.400 0.245 0.000 0.889 694 E CB 0.808 30.635 29.700 0.212 0.000 0.984 694 E HN 0.602 nan 8.360 nan 0.000 0.425 695 M N 2.291 122.042 119.600 0.251 0.000 2.593 695 M HA 0.437 4.919 4.480 0.004 0.000 0.290 695 M C -1.046 175.373 176.300 0.198 0.000 1.244 695 M CA -0.726 54.733 55.300 0.266 0.000 0.857 695 M CB 1.800 34.604 32.600 0.340 0.000 1.738 695 M HN 0.232 nan 8.290 nan 0.000 0.461 696 L N 1.448 122.787 121.223 0.193 0.000 2.341 696 L HA 0.521 4.864 4.340 0.004 0.000 0.278 696 L C -0.712 176.182 176.870 0.040 0.000 1.005 696 L CA -0.443 54.497 54.840 0.165 0.000 0.818 696 L CB 1.802 44.027 42.059 0.277 0.000 1.259 696 L HN 0.715 nan 8.230 nan 0.000 0.418 697 N N 2.961 121.695 118.700 0.057 0.000 2.417 697 N HA 0.541 5.284 4.740 0.004 0.000 0.274 697 N C -1.794 173.745 175.510 0.048 0.000 0.987 697 N CA -0.397 52.626 53.050 -0.045 0.000 0.912 697 N CB 1.363 39.865 38.487 0.025 0.000 1.177 697 N HN 0.470 nan 8.380 nan 0.000 0.490 698 Y N 0.024 120.345 120.300 0.034 0.000 2.624 698 Y HA 0.480 5.032 4.550 0.004 0.000 0.334 698 Y C -1.325 174.579 175.900 0.007 0.000 1.155 698 Y CA -1.352 56.762 58.100 0.023 0.000 1.046 698 Y CB 0.726 39.208 38.460 0.037 0.000 1.316 698 Y HN 0.231 nan 8.280 nan 0.000 0.457 699 R N 2.291 122.916 120.500 0.209 0.000 2.294 699 R HA 0.716 5.058 4.340 0.004 0.000 0.319 699 R C -1.254 175.123 176.300 0.127 0.000 0.984 699 R CA -0.584 55.578 56.100 0.104 0.000 0.861 699 R CB 1.241 31.571 30.300 0.049 0.000 1.104 699 R HN 0.665 nan 8.270 nan 0.000 0.451 700 L N 1.719 122.990 121.223 0.080 0.000 2.333 700 L HA 0.581 4.924 4.340 0.004 0.000 0.269 700 L C 0.262 177.136 176.870 0.006 0.000 1.010 700 L CA -0.915 53.962 54.840 0.061 0.000 0.818 700 L CB 2.305 44.405 42.059 0.069 0.000 1.306 700 L HN 0.685 nan 8.230 nan 0.000 0.430 701 T N -1.188 113.373 114.554 0.012 0.000 2.918 701 T HA 0.606 4.959 4.350 0.004 0.000 0.286 701 T C -2.661 172.059 174.700 0.033 0.000 1.026 701 T CA -2.224 59.869 62.100 -0.011 0.000 1.031 701 T CB 1.622 70.486 68.868 -0.007 0.000 1.046 701 T HN 0.198 nan 8.240 nan 0.000 0.479 702 P HA 0.316 nan 4.420 nan 0.000 0.268 702 P C -0.535 176.656 177.300 -0.182 0.000 1.208 702 P CA -0.124 62.916 63.100 -0.100 0.000 0.777 702 P CB 0.471 32.104 31.700 -0.112 0.000 0.875 703 S N 0.460 115.998 115.700 -0.270 0.000 2.596 703 S HA 0.637 5.109 4.470 0.004 0.000 0.270 703 S C -1.367 172.965 174.600 -0.447 0.000 1.155 703 S CA -0.855 57.160 58.200 -0.308 0.000 0.827 703 S CB 0.747 63.856 63.200 -0.152 0.000 1.130 703 S HN 0.132 nan 8.310 nan 0.000 0.467 704 F N 1.339 121.203 119.950 -0.144 0.000 2.415 704 F HA 0.607 5.136 4.527 0.004 0.000 0.348 704 F C 0.805 176.466 175.800 -0.231 0.000 1.119 704 F CA -0.269 57.632 58.000 -0.166 0.000 1.069 704 F CB 1.376 40.248 39.000 -0.213 0.000 1.124 704 F HN 0.498 nan 8.300 nan 0.000 0.472 705 E N 2.378 122.561 120.200 -0.028 0.000 2.299 705 E HA 0.300 4.653 4.350 0.004 0.000 0.265 705 E C -1.184 175.314 176.600 -0.170 0.000 0.911 705 E CA -0.898 55.414 56.400 -0.147 0.000 0.789 705 E CB 1.968 31.639 29.700 -0.048 0.000 1.246 705 E HN 0.453 nan 8.360 nan 0.000 0.427 706 Y N 0.763 121.072 120.300 0.015 0.000 2.298 706 Y HA 0.196 4.748 4.550 0.004 0.000 0.329 706 Y C 1.006 176.893 175.900 -0.021 0.000 1.293 706 Y CA -0.091 58.006 58.100 -0.005 0.000 1.388 706 Y CB 0.981 39.428 38.460 -0.020 0.000 1.309 706 Y HN 0.284 nan 8.280 nan 0.000 0.544 707 Q N 1.269 121.149 119.800 0.134 0.000 2.462 707 Q HA 0.522 4.865 4.340 0.004 0.000 0.285 707 Q C -3.118 172.847 176.000 -0.057 0.000 1.035 707 Q CA -2.338 53.477 55.803 0.019 0.000 0.799 707 Q CB 2.050 30.782 28.738 -0.010 0.000 1.452 707 Q HN 0.315 nan 8.270 nan 0.000 0.404 708 P HA 0.068 nan 4.420 nan 0.000 0.269 708 P C -0.786 176.297 177.300 -0.363 0.000 1.209 708 P CA -0.027 62.955 63.100 -0.197 0.000 0.776 708 P CB 0.474 32.074 31.700 -0.167 0.000 0.876 709 D N 3.822 123.903 120.400 -0.532 0.000 2.493 709 D HA -0.020 4.623 4.640 0.004 0.000 0.240 709 D C -0.969 174.680 176.300 -1.085 0.000 1.142 709 D CA -0.816 52.562 54.000 -1.036 0.000 0.872 709 D CB 0.446 40.300 40.800 -1.577 0.000 1.173 709 D HN 0.316 nan 8.370 nan 0.000 0.467 710 P HA -0.150 nan 4.420 nan 0.000 0.218 710 P C 1.387 178.109 177.300 -0.964 0.000 1.148 710 P CA 1.188 63.650 63.100 -1.064 0.000 0.822 710 P CB -0.134 30.670 31.700 -1.493 0.000 0.784 711 W N 0.479 121.354 121.300 -0.709 0.000 2.525 711 W HA 0.071 4.733 4.660 0.004 0.000 0.259 711 W C 1.225 177.757 176.519 0.021 0.000 1.253 711 W CA 0.416 57.646 57.345 -0.192 0.000 1.262 711 W CB -2.080 27.445 29.460 0.108 0.000 1.122 711 W HN -0.146 nan 8.180 nan 0.000 0.607 712 N N 0.183 118.742 118.700 -0.235 0.000 2.373 712 N HA -0.021 4.721 4.740 0.004 0.000 0.181 712 N C 1.466 176.952 175.510 -0.040 0.000 1.082 712 N CA 1.881 54.900 53.050 -0.053 0.000 0.885 712 N CB -0.104 38.295 38.487 -0.146 0.000 0.977 712 N HN 0.487 nan 8.380 nan 0.000 0.462 713 T N -3.952 110.542 114.554 -0.099 0.000 2.954 713 T HA 0.068 4.420 4.350 0.004 0.000 0.252 713 T C 0.601 175.304 174.700 0.005 0.000 0.983 713 T CA -0.188 61.880 62.100 -0.053 0.000 0.941 713 T CB -0.157 68.648 68.868 -0.106 0.000 1.141 713 T HN 0.061 nan 8.240 nan 0.000 0.500 714 H N 1.940 120.954 119.070 -0.093 0.000 2.964 714 H HA 0.403 4.961 4.556 0.004 0.000 0.328 714 H C -0.486 174.814 175.328 -0.047 0.000 1.030 714 H CA -0.080 55.910 56.048 -0.098 0.000 1.445 714 H CB 0.453 30.137 29.762 -0.129 0.000 1.449 714 H HN 0.064 nan 8.280 nan 0.000 0.581 715 V N 7.334 126.835 119.914 -0.688 0.000 2.339 715 V HA 0.009 4.131 4.120 0.004 0.000 0.261 715 V C -0.164 175.490 176.094 -0.733 0.000 1.058 715 V CA -0.560 61.472 62.300 -0.446 0.000 0.897 715 V CB -0.732 30.927 31.823 -0.273 0.000 1.052 715 V HN 0.723 nan 8.190 nan 0.000 0.480 716 W N 4.631 125.757 121.300 -0.289 0.000 2.193 716 W HA 0.238 4.901 4.660 0.004 0.000 0.338 716 W C 1.340 177.819 176.519 -0.067 0.000 1.310 716 W CA -0.172 57.125 57.345 -0.080 0.000 1.243 716 W CB 0.551 30.060 29.460 0.082 0.000 1.165 716 W HN 0.482 nan 8.180 nan 0.000 0.566 717 K N 2.195 122.705 120.400 0.184 0.000 2.370 717 K HA 0.334 4.656 4.320 0.004 0.000 0.194 717 K C 0.862 177.545 176.600 0.139 0.000 1.070 717 K CA 0.504 56.853 56.287 0.103 0.000 0.998 717 K CB 0.538 33.061 32.500 0.039 0.000 0.911 717 K HN 0.728 nan 8.250 nan 0.000 0.533 718 G N 0.000 108.935 108.800 0.224 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.197 45.100 0.162 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925