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 3n5x_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA 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 DPWNTHVW 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 0.000 176.094 176.300 -0.343 0.000 0.893 299 R CA 0.000 55.938 56.100 -0.270 0.000 0.921 299 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 300 F N 5.166 125.174 119.950 0.096 0.000 2.411 300 F HA 0.530 5.022 4.527 -0.058 0.000 0.352 300 F C 0.071 175.922 175.800 0.085 0.000 1.123 300 F CA -0.778 57.286 58.000 0.106 0.000 1.044 300 F CB 1.393 40.424 39.000 0.052 0.000 1.135 300 F HN 0.146 nan 8.300 nan 0.000 0.461 301 L N 4.118 125.483 121.223 0.236 0.000 2.329 301 L HA 0.498 4.804 4.340 -0.058 0.000 0.279 301 L C -0.371 176.568 176.870 0.114 0.000 1.014 301 L CA -0.890 53.999 54.840 0.082 0.000 0.814 301 L CB 1.926 43.909 42.059 -0.126 0.000 1.257 301 L HN 0.561 nan 8.230 nan 0.000 0.424 302 K N 2.367 122.807 120.400 0.067 0.000 2.156 302 K HA 0.596 4.881 4.320 -0.058 0.000 0.271 302 K C -0.887 175.723 176.600 0.018 0.000 0.995 302 K CA -0.620 55.689 56.287 0.036 0.000 0.890 302 K CB 2.208 34.711 32.500 0.004 0.000 1.073 302 K HN 0.407 nan 8.250 nan 0.000 0.454 303 V N -0.357 119.544 119.914 -0.021 0.000 2.604 303 V HA 0.545 4.631 4.120 -0.058 0.000 0.305 303 V C -0.700 175.319 176.094 -0.125 0.000 1.043 303 V CA -0.959 61.320 62.300 -0.034 0.000 0.888 303 V CB 1.510 33.333 31.823 0.000 0.000 0.995 303 V HN 0.720 nan 8.190 nan 0.000 0.429 304 K N 3.440 123.753 120.400 -0.145 0.000 2.207 304 K HA 0.446 4.731 4.320 -0.058 0.000 0.255 304 K C -0.623 175.807 176.600 -0.284 0.000 0.941 304 K CA -0.694 55.397 56.287 -0.327 0.000 0.825 304 K CB 1.619 33.736 32.500 -0.638 0.000 1.119 304 K HN 0.905 nan 8.250 nan 0.000 0.430 305 N N 3.746 122.290 118.700 -0.260 0.000 2.422 305 N HA 0.089 4.795 4.740 -0.058 0.000 0.266 305 N C -0.309 175.106 175.510 -0.159 0.000 1.007 305 N CA -0.283 52.713 53.050 -0.090 0.000 0.941 305 N CB 0.520 39.000 38.487 -0.011 0.000 1.115 305 N HN 0.680 nan 8.380 nan 0.000 0.492 306 W N 1.854 123.233 121.300 0.131 0.000 2.905 306 W HA 0.166 4.791 4.660 -0.058 0.000 0.251 306 W C 1.804 178.349 176.519 0.043 0.000 1.305 306 W CA -0.223 57.186 57.345 0.107 0.000 1.465 306 W CB 0.572 30.132 29.460 0.168 0.000 1.122 306 W HN 0.548 nan 8.180 nan 0.000 0.659 307 E N -0.706 119.598 120.200 0.173 0.000 2.102 307 E HA -0.072 4.244 4.350 -0.058 0.000 0.190 307 E C 2.083 178.696 176.600 0.021 0.000 0.971 307 E CA 1.841 58.256 56.400 0.026 0.000 0.821 307 E CB -0.455 29.240 29.700 -0.008 0.000 0.777 307 E HN 0.296 nan 8.360 nan 0.000 0.460 308 T N -2.404 112.158 114.554 0.014 0.000 3.022 308 T HA 0.072 4.388 4.350 -0.058 0.000 0.250 308 T C 0.381 175.049 174.700 -0.054 0.000 1.060 308 T CA 0.392 62.483 62.100 -0.016 0.000 1.013 308 T CB 0.343 69.204 68.868 -0.011 0.000 0.982 308 T HN -0.174 nan 8.240 nan 0.000 0.508 309 D N 0.015 120.356 120.400 -0.099 0.000 2.978 309 D HA -0.128 4.477 4.640 -0.058 0.000 0.205 309 D C -0.095 176.097 176.300 -0.180 0.000 1.093 309 D CA 0.680 54.578 54.000 -0.169 0.000 1.006 309 D CB -1.926 38.807 40.800 -0.112 0.000 1.116 309 D HN 0.472 nan 8.370 nan 0.000 0.419 310 V N 1.012 120.840 119.914 -0.143 0.000 2.540 310 V HA 0.137 4.222 4.120 -0.058 0.000 0.297 310 V C 0.937 176.923 176.094 -0.180 0.000 1.024 310 V CA -0.003 62.215 62.300 -0.136 0.000 1.105 310 V CB 1.458 33.218 31.823 -0.104 0.000 0.938 310 V HN -0.035 nan 8.190 nan 0.000 0.482 311 V N 7.178 126.991 119.914 -0.169 0.000 2.417 311 V HA 0.492 4.578 4.120 -0.058 0.000 0.291 311 V C -0.023 175.969 176.094 -0.171 0.000 1.024 311 V CA -0.471 61.723 62.300 -0.178 0.000 0.861 311 V CB 1.541 33.272 31.823 -0.154 0.000 0.985 311 V HN 0.621 nan 8.190 nan 0.000 0.436 312 L N 3.426 124.513 121.223 -0.226 0.000 2.330 312 L HA 0.680 4.985 4.340 -0.058 0.000 0.271 312 L C 0.038 176.838 176.870 -0.116 0.000 1.013 312 L CA -0.443 54.231 54.840 -0.276 0.000 0.816 312 L CB 2.351 43.977 42.059 -0.721 0.000 1.287 312 L HN 0.524 nan 8.230 nan 0.000 0.435 313 T N 0.164 114.749 114.554 0.053 0.000 2.770 313 T HA 0.192 4.508 4.350 -0.058 0.000 0.283 313 T C -0.776 174.163 174.700 0.399 0.000 0.988 313 T CA -0.451 61.763 62.100 0.190 0.000 0.957 313 T CB 1.207 70.151 68.868 0.127 0.000 0.930 313 T HN 0.433 nan 8.240 nan 0.000 0.443 314 D N 2.393 123.045 120.400 0.420 0.000 2.274 314 D HA 0.207 4.812 4.640 -0.058 0.000 0.239 314 D C 0.879 177.372 176.300 0.322 0.000 1.104 314 D CA -0.322 53.911 54.000 0.387 0.000 0.840 314 D CB 1.551 42.584 40.800 0.389 0.000 1.100 314 D HN 0.615 nan 8.370 nan 0.000 0.477 315 T N 1.067 115.719 114.554 0.163 0.000 2.985 315 T HA -0.020 4.295 4.350 -0.058 0.000 0.254 315 T C 1.765 176.329 174.700 -0.228 0.000 1.021 315 T CA -0.264 61.827 62.100 -0.015 0.000 0.957 315 T CB 0.128 69.019 68.868 0.038 0.000 1.047 315 T HN 0.253 nan 8.240 nan 0.000 0.511 316 L N 2.974 124.125 121.223 -0.120 0.000 2.275 316 L HA -0.002 4.304 4.340 -0.058 0.000 0.215 316 L C 2.512 179.197 176.870 -0.308 0.000 1.119 316 L CA 1.608 56.364 54.840 -0.139 0.000 0.790 316 L CB -0.852 41.199 42.059 -0.013 0.000 0.919 316 L HN 0.557 nan 8.230 nan 0.000 0.443 317 H N -1.149 117.560 119.070 -0.602 0.000 2.518 317 H HA -0.132 4.389 4.556 -0.058 0.000 0.289 317 H C 1.816 176.835 175.328 -0.514 0.000 1.051 317 H CA 1.397 56.768 56.048 -1.128 0.000 1.280 317 H CB -0.651 28.428 29.762 -1.139 0.000 1.380 317 H HN 0.439 nan 8.280 nan 0.000 0.566 318 L N 0.557 121.247 121.223 -0.889 0.000 2.376 318 L HA -0.055 4.251 4.340 -0.058 0.000 0.219 318 L C 1.990 178.686 176.870 -0.289 0.000 1.133 318 L CA 0.932 55.434 54.840 -0.562 0.000 0.816 318 L CB -0.126 41.598 42.059 -0.559 0.000 0.933 318 L HN 0.172 nan 8.230 nan 0.000 0.449 319 K N -0.122 120.138 120.400 -0.234 0.000 2.404 319 K HA 0.070 4.356 4.320 -0.058 0.000 0.194 319 K C 0.903 177.476 176.600 -0.046 0.000 1.023 319 K CA -0.062 56.159 56.287 -0.110 0.000 1.094 319 K CB 0.237 32.694 32.500 -0.071 0.000 0.841 319 K HN 0.251 nan 8.250 nan 0.000 0.523 320 S N -0.082 115.582 115.700 -0.060 0.000 2.562 320 S HA 0.019 4.455 4.470 -0.058 0.000 0.281 320 S C 0.847 175.462 174.600 0.025 0.000 1.333 320 S CA -0.170 58.054 58.200 0.040 0.000 1.052 320 S CB 1.591 64.831 63.200 0.066 0.000 0.884 320 S HN 0.105 nan 8.310 nan 0.000 0.506 321 T N 2.802 117.385 114.554 0.048 0.000 3.182 321 T HA 0.300 4.616 4.350 -0.058 0.000 0.244 321 T C 0.646 175.367 174.700 0.035 0.000 0.981 321 T CA -0.197 61.922 62.100 0.031 0.000 1.182 321 T CB -0.587 68.298 68.868 0.029 0.000 1.043 321 T HN 0.604 nan 8.240 nan 0.000 0.424 322 L N 2.168 123.416 121.223 0.042 0.000 2.473 322 L HA 0.328 4.634 4.340 -0.058 0.000 0.265 322 L C 0.447 177.342 176.870 0.041 0.000 1.243 322 L CA -0.069 54.793 54.840 0.036 0.000 0.822 322 L CB 0.095 42.173 42.059 0.033 0.000 1.101 322 L HN 0.343 nan 8.230 nan 0.000 0.507 323 E N -0.716 119.504 120.200 0.034 0.000 2.248 323 E HA 0.146 4.462 4.350 -0.058 0.000 0.272 323 E C 0.457 177.077 176.600 0.035 0.000 1.008 323 E CA -0.014 56.407 56.400 0.034 0.000 0.856 323 E CB 1.505 31.221 29.700 0.027 0.000 1.120 323 E HN 0.715 nan 8.360 nan 0.000 0.397 324 T N -1.122 113.455 114.554 0.038 0.000 3.035 324 T HA 0.156 4.471 4.350 -0.058 0.000 0.259 324 T C 1.466 176.182 174.700 0.026 0.000 1.078 324 T CA 0.477 62.598 62.100 0.035 0.000 1.132 324 T CB 0.097 68.992 68.868 0.045 0.000 0.900 324 T HN 0.783 nan 8.240 nan 0.000 0.480 325 G N 0.527 109.343 108.800 0.027 0.000 2.241 325 G HA2 -0.275 3.651 3.960 -0.058 0.000 0.244 325 G HA3 -0.275 3.651 3.960 -0.058 0.000 0.244 325 G C 0.378 175.295 174.900 0.029 0.000 0.998 325 G CA -0.100 45.015 45.100 0.026 0.000 0.621 325 G HN 0.775 nan 8.290 nan 0.000 0.519 326 C N 1.722 121.039 119.300 0.029 0.000 2.595 326 C HA 0.783 5.208 4.460 -0.058 0.000 0.384 326 C C 1.171 176.178 174.990 0.029 0.000 1.289 326 C CA 0.607 59.642 59.018 0.028 0.000 2.372 326 C CB 0.774 28.528 27.740 0.024 0.000 2.593 326 C HN 1.005 nan 8.230 nan 0.000 0.639 327 T N -1.343 113.231 114.554 0.033 0.000 2.831 327 T HA 0.393 4.708 4.350 -0.058 0.000 0.287 327 T C 0.375 175.072 174.700 -0.004 0.000 1.070 327 T CA -0.500 61.619 62.100 0.031 0.000 1.010 327 T CB 1.007 69.921 68.868 0.077 0.000 1.264 327 T HN 0.532 nan 8.240 nan 0.000 0.532 328 E N -0.382 119.783 120.200 -0.058 0.000 2.265 328 E HA -0.063 4.253 4.350 -0.058 0.000 0.196 328 E C 1.684 178.147 176.600 -0.229 0.000 0.996 328 E CA 1.155 57.456 56.400 -0.164 0.000 0.832 328 E CB -0.164 29.387 29.700 -0.248 0.000 0.756 328 E HN 0.568 nan 8.360 nan 0.000 0.491 329 H N -1.175 117.895 119.070 0.001 0.000 2.486 329 H HA 0.286 4.808 4.556 -0.058 0.000 0.287 329 H C 0.225 175.553 175.328 0.000 0.000 1.010 329 H CA 0.637 56.686 56.048 0.001 0.000 1.324 329 H CB 0.952 30.715 29.762 0.002 0.000 1.446 329 H HN 0.070 nan 8.280 nan 0.000 0.537 330 I N 0.401 121.035 120.570 0.107 0.000 2.610 330 I HA 0.103 4.239 4.170 -0.058 0.000 0.289 330 I C -0.728 175.412 176.117 0.038 0.000 1.163 330 I CA -0.640 60.699 61.300 0.064 0.000 1.044 330 I CB 2.885 40.923 38.000 0.063 0.000 1.251 330 I HN -0.021 nan 8.210 nan 0.000 0.424 331 C N 7.159 126.473 119.300 0.023 0.000 2.347 331 C HA 0.492 4.917 4.460 -0.058 0.000 0.353 331 C C 1.001 176.004 174.990 0.021 0.000 1.273 331 C CA -0.343 58.685 59.018 0.016 0.000 1.861 331 C CB 0.004 27.745 27.740 0.002 0.000 2.420 331 C HN 0.868 nan 8.230 nan 0.000 0.542 332 M N 4.974 124.589 119.600 0.026 0.000 2.655 332 M HA 0.183 4.628 4.480 -0.058 0.000 0.311 332 M C 1.838 178.160 176.300 0.037 0.000 1.229 332 M CA 0.066 55.384 55.300 0.031 0.000 0.972 332 M CB 0.077 32.694 32.600 0.030 0.000 1.366 332 M HN 1.022 nan 8.290 nan 0.000 0.500 333 G N 1.068 109.890 108.800 0.037 0.000 2.485 333 G HA2 -0.217 3.708 3.960 -0.058 0.000 0.221 333 G HA3 -0.217 3.708 3.960 -0.058 0.000 0.221 333 G C 1.403 176.354 174.900 0.085 0.000 1.115 333 G CA 1.476 46.608 45.100 0.052 0.000 0.751 333 G HN 0.581 nan 8.290 nan 0.000 0.567 334 S N -0.384 115.363 115.700 0.078 0.000 2.557 334 S HA 0.377 4.813 4.470 -0.058 0.000 0.223 334 S C 0.543 175.201 174.600 0.097 0.000 0.969 334 S CA -0.648 57.614 58.200 0.104 0.000 0.927 334 S CB 0.118 63.367 63.200 0.082 0.000 0.806 334 S HN 0.011 nan 8.310 nan 0.000 0.489 335 I N 2.449 123.065 120.570 0.077 0.000 2.371 335 I HA 0.270 4.406 4.170 -0.058 0.000 0.290 335 I C 1.375 177.539 176.117 0.080 0.000 1.028 335 I CA -0.202 61.137 61.300 0.065 0.000 1.345 335 I CB 0.689 38.715 38.000 0.043 0.000 1.407 335 I HN 0.320 nan 8.210 nan 0.000 0.501 336 M N 6.589 126.242 119.600 0.088 0.000 2.132 336 M HA -0.013 4.433 4.480 -0.058 0.000 0.263 336 M C 0.233 176.538 176.300 0.009 0.000 1.065 336 M CA 1.950 57.313 55.300 0.105 0.000 1.122 336 M CB 0.238 32.901 32.600 0.105 0.000 1.365 336 M HN 0.460 nan 8.290 nan 0.000 0.411 337 L N 1.936 123.157 121.223 -0.003 0.000 2.445 337 L HA 0.426 4.731 4.340 -0.058 0.000 0.252 337 L C -2.081 174.795 176.870 0.011 0.000 1.105 337 L CA -1.714 53.118 54.840 -0.013 0.000 0.943 337 L CB -0.048 42.007 42.059 -0.008 0.000 1.277 337 L HN 0.164 nan 8.230 nan 0.000 0.465 351 K N 0.336 120.764 120.400 0.046 0.000 2.103 351 K HA -0.146 4.140 4.320 -0.058 0.000 0.207 351 K C 1.181 177.825 176.600 0.074 0.000 1.048 351 K CA 2.083 58.406 56.287 0.060 0.000 0.930 351 K CB -0.275 32.248 32.500 0.037 0.000 0.716 351 K HN 0.494 nan 8.250 nan 0.000 0.444 352 D N 1.103 121.536 120.400 0.055 0.000 2.092 352 D HA -0.180 4.425 4.640 -0.058 0.000 0.193 352 D C 1.952 178.297 176.300 0.074 0.000 0.994 352 D CA 1.397 55.432 54.000 0.059 0.000 0.828 352 D CB -0.255 40.568 40.800 0.039 0.000 0.963 352 D HN 0.233 nan 8.370 nan 0.000 0.450 353 Q N -0.543 119.294 119.800 0.061 0.000 2.172 353 Q HA -0.000 4.305 4.340 -0.058 0.000 0.200 353 Q C 1.954 177.997 176.000 0.072 0.000 0.964 353 Q CA 0.387 56.224 55.803 0.057 0.000 0.855 353 Q CB -0.028 28.734 28.738 0.041 0.000 0.918 353 Q HN 0.176 nan 8.270 nan 0.000 0.444 354 L N -0.590 120.691 121.223 0.097 0.000 2.072 354 L HA -0.041 4.264 4.340 -0.058 0.000 0.205 354 L C 1.853 178.806 176.870 0.137 0.000 1.079 354 L CA 1.459 56.374 54.840 0.125 0.000 0.752 354 L CB -0.486 41.665 42.059 0.154 0.000 0.906 354 L HN 0.169 nan 8.230 nan 0.000 0.436 355 F N 1.118 121.077 119.950 0.014 0.000 2.171 355 F HA -0.071 4.421 4.527 -0.058 0.000 0.300 355 F C -0.636 175.162 175.800 -0.004 0.000 1.090 355 F CA 1.140 59.126 58.000 -0.023 0.000 1.293 355 F CB -1.479 37.495 39.000 -0.042 0.000 1.013 355 F HN 0.173 nan 8.300 nan 0.000 0.486 356 P HA -0.147 nan 4.420 nan 0.000 0.217 356 P C 2.022 179.235 177.300 -0.145 0.000 1.150 356 P CA 1.578 64.591 63.100 -0.145 0.000 0.832 356 P CB -0.089 31.602 31.700 -0.014 0.000 0.787 357 L N -0.992 120.194 121.223 -0.061 0.000 2.056 357 L HA -0.147 4.158 4.340 -0.058 0.000 0.207 357 L C 2.521 179.398 176.870 0.012 0.000 1.078 357 L CA 1.617 56.456 54.840 -0.001 0.000 0.749 357 L CB -1.225 40.857 42.059 0.039 0.000 0.901 357 L HN -0.062 nan 8.230 nan 0.000 0.433 358 A N 0.068 122.849 122.820 -0.065 0.000 1.902 358 A HA -0.254 4.032 4.320 -0.058 0.000 0.217 358 A C 2.388 179.873 177.584 -0.165 0.000 1.181 358 A CA 1.978 53.969 52.037 -0.077 0.000 0.623 358 A CB -0.455 18.337 19.000 -0.346 0.000 0.818 358 A HN 0.329 nan 8.150 nan 0.000 0.443 359 K N -0.212 119.884 120.400 -0.506 0.000 2.032 359 K HA -0.227 4.058 4.320 -0.058 0.000 0.209 359 K C 2.126 178.661 176.600 -0.109 0.000 1.048 359 K CA 1.743 57.778 56.287 -0.420 0.000 0.927 359 K CB -0.240 31.872 32.500 -0.647 0.000 0.712 359 K HN 0.593 nan 8.250 nan 0.000 0.441 360 E N -0.274 119.890 120.200 -0.059 0.000 2.070 360 E HA -0.245 4.070 4.350 -0.058 0.000 0.197 360 E C 1.921 178.587 176.600 0.110 0.000 1.004 360 E CA 1.591 58.014 56.400 0.039 0.000 0.805 360 E CB -0.230 29.497 29.700 0.045 0.000 0.744 360 E HN 0.396 nan 8.360 nan 0.000 0.451 361 F N 1.175 121.137 119.950 0.020 0.000 2.113 361 F HA -0.124 4.369 4.527 -0.056 0.000 0.297 361 F C 2.039 177.896 175.800 0.095 0.000 1.103 361 F CA 1.289 59.332 58.000 0.073 0.000 1.248 361 F CB -0.308 38.748 39.000 0.092 0.000 0.999 361 F HN -0.020 nan 8.300 nan 0.000 0.475 362 L N -0.019 121.160 121.223 -0.072 0.000 2.141 362 L HA -0.190 4.115 4.340 -0.058 0.000 0.209 362 L C 2.072 178.955 176.870 0.022 0.000 1.094 362 L CA 1.180 55.985 54.840 -0.059 0.000 0.763 362 L CB -0.817 41.330 42.059 0.146 0.000 0.908 362 L HN 0.088 nan 8.230 nan 0.000 0.437 363 D N -0.093 120.347 120.400 0.066 0.000 2.117 363 D HA -0.220 4.385 4.640 -0.058 0.000 0.197 363 D C 2.255 178.606 176.300 0.085 0.000 0.987 363 D CA 1.423 55.522 54.000 0.165 0.000 0.829 363 D CB -0.115 40.869 40.800 0.306 0.000 0.961 363 D HN 0.524 nan 8.370 nan 0.000 0.460 364 Q N -0.571 119.202 119.800 -0.045 0.000 2.123 364 Q HA -0.200 4.105 4.340 -0.058 0.000 0.199 364 Q C 2.203 178.017 176.000 -0.309 0.000 0.966 364 Q CA 0.922 56.664 55.803 -0.102 0.000 0.845 364 Q CB -0.641 28.080 28.738 -0.028 0.000 0.907 364 Q HN 0.375 nan 8.270 nan 0.000 0.439 365 Y N 0.543 120.406 120.300 -0.728 0.000 2.163 365 Y HA -0.236 4.280 4.550 -0.057 0.000 0.288 365 Y C 1.555 176.994 175.900 -0.769 0.000 1.136 365 Y CA 1.661 59.073 58.100 -1.147 0.000 1.147 365 Y CB -0.426 37.234 38.460 -1.332 0.000 0.987 365 Y HN 0.093 nan 8.280 nan 0.000 0.509 366 Y N -0.757 119.194 120.300 -0.581 0.000 2.293 366 Y HA -0.204 4.311 4.550 -0.058 0.000 0.291 366 Y C 3.065 178.737 175.900 -0.381 0.000 1.137 366 Y CA 1.751 59.498 58.100 -0.589 0.000 1.202 366 Y CB -0.693 37.270 38.460 -0.829 0.000 0.990 366 Y HN 0.199 nan 8.280 nan 0.000 0.537 367 S N -0.557 115.091 115.700 -0.087 0.000 2.382 367 S HA -0.205 4.231 4.470 -0.058 0.000 0.228 367 S C 2.348 176.853 174.600 -0.159 0.000 1.027 367 S CA 1.488 59.662 58.200 -0.044 0.000 0.991 367 S CB -0.607 62.551 63.200 -0.070 0.000 0.823 367 S HN 0.615 nan 8.310 nan 0.000 0.469 368 S N 1.937 117.474 115.700 -0.272 0.000 2.399 368 S HA -0.053 4.382 4.470 -0.058 0.000 0.231 368 S C 1.623 176.080 174.600 -0.238 0.000 1.022 368 S CA 1.091 59.169 58.200 -0.204 0.000 0.983 368 S CB -0.913 62.199 63.200 -0.147 0.000 0.803 368 S HN 0.801 nan 8.310 nan 0.000 0.480 369 I N -2.180 118.144 120.570 -0.411 0.000 3.855 369 I HA 0.410 4.546 4.170 -0.058 0.000 0.327 369 I C -0.152 175.856 176.117 -0.181 0.000 1.359 369 I CA -0.617 60.487 61.300 -0.326 0.000 1.142 369 I CB -0.604 37.094 38.000 -0.503 0.000 1.041 369 I HN 0.019 nan 8.210 nan 0.000 0.403 370 K N 1.688 122.013 120.400 -0.125 0.000 3.077 370 K HA -0.191 4.095 4.320 -0.058 0.000 0.264 370 K C 0.348 176.948 176.600 0.000 0.000 1.008 370 K CA 0.640 56.901 56.287 -0.045 0.000 0.740 370 K CB -1.470 31.009 32.500 -0.035 0.000 1.273 370 K HN 0.596 nan 8.250 nan 0.000 0.477 371 R N 0.149 120.663 120.500 0.023 0.000 2.642 371 R HA 0.172 4.477 4.340 -0.058 0.000 0.435 371 R C -0.393 175.990 176.300 0.137 0.000 1.046 371 R CA -0.452 55.705 56.100 0.095 0.000 1.103 371 R CB 0.358 30.744 30.300 0.143 0.000 1.425 371 R HN 0.149 nan 8.270 nan 0.000 0.586 372 F N 0.534 120.473 119.950 -0.020 0.000 2.538 372 F HA 0.232 4.725 4.527 -0.058 0.000 0.371 372 F C 1.447 177.333 175.800 0.143 0.000 1.087 372 F CA 1.736 59.740 58.000 0.006 0.000 1.250 372 F CB 0.960 39.941 39.000 -0.032 0.000 1.110 372 F HN 0.402 nan 8.300 nan 0.000 0.570 373 G N 3.033 111.810 108.800 -0.038 0.000 2.184 373 G HA2 -0.294 3.631 3.960 -0.058 0.000 0.264 373 G HA3 -0.294 3.631 3.960 -0.058 0.000 0.264 373 G C 0.255 175.122 174.900 -0.054 0.000 0.975 373 G CA 0.352 45.399 45.100 -0.088 0.000 0.642 373 G HN 1.137 nan 8.290 nan 0.000 0.536 374 S N -0.675 115.020 115.700 -0.008 0.000 2.614 374 S HA 0.548 4.984 4.470 -0.058 0.000 0.265 374 S C 1.374 175.926 174.600 -0.080 0.000 1.303 374 S CA 0.559 58.748 58.200 -0.018 0.000 1.000 374 S CB 1.823 65.041 63.200 0.030 0.000 0.935 374 S HN 0.496 nan 8.310 nan 0.000 0.551 375 K N 0.936 121.301 120.400 -0.058 0.000 2.032 375 K HA -0.140 4.146 4.320 -0.058 0.000 0.209 375 K C 2.257 178.801 176.600 -0.093 0.000 1.048 375 K CA 1.548 57.791 56.287 -0.075 0.000 0.927 375 K CB -0.982 31.493 32.500 -0.041 0.000 0.712 375 K HN 0.768 nan 8.250 nan 0.000 0.441 376 A N 0.441 123.229 122.820 -0.053 0.000 1.908 376 A HA -0.251 4.035 4.320 -0.058 0.000 0.218 376 A C 2.093 179.516 177.584 -0.268 0.000 1.181 376 A CA 1.908 53.921 52.037 -0.039 0.000 0.627 376 A CB -1.031 18.038 19.000 0.115 0.000 0.818 376 A HN 0.657 nan 8.150 nan 0.000 0.445 377 H N -1.251 117.424 119.070 -0.659 0.000 2.267 377 H HA -0.161 4.360 4.556 -0.058 0.000 0.297 377 H C 2.075 177.027 175.328 -0.627 0.000 1.080 377 H CA 1.737 57.083 56.048 -1.171 0.000 1.278 377 H CB -0.082 29.161 29.762 -0.866 0.000 1.365 377 H HN 0.332 nan 8.280 nan 0.000 0.489 378 M N 0.872 120.190 119.600 -0.470 0.000 2.117 378 M HA -0.152 4.294 4.480 -0.058 0.000 0.262 378 M C 1.785 177.945 176.300 -0.233 0.000 1.065 378 M CA 1.168 56.231 55.300 -0.394 0.000 1.114 378 M CB -0.890 31.535 32.600 -0.292 0.000 1.361 378 M HN 0.331 nan 8.290 nan 0.000 0.408 379 D N -0.157 120.139 120.400 -0.173 0.000 2.123 379 D HA -0.174 4.432 4.640 -0.058 0.000 0.196 379 D C 2.094 178.353 176.300 -0.068 0.000 0.992 379 D CA 1.265 55.207 54.000 -0.098 0.000 0.833 379 D CB -0.298 40.466 40.800 -0.060 0.000 0.954 379 D HN 0.294 nan 8.370 nan 0.000 0.455 380 R N 0.229 120.681 120.500 -0.081 0.000 2.075 380 R HA -0.061 4.245 4.340 -0.058 0.000 0.232 380 R C 2.090 178.395 176.300 0.009 0.000 1.126 380 R CA 0.744 56.847 56.100 0.005 0.000 0.963 380 R CB -0.678 29.679 30.300 0.094 0.000 0.858 380 R HN 0.052 nan 8.270 nan 0.000 0.435 381 L N 1.172 122.369 121.223 -0.045 0.000 2.017 381 L HA -0.118 4.187 4.340 -0.058 0.000 0.208 381 L C 2.304 179.208 176.870 0.057 0.000 1.073 381 L CA 2.272 57.132 54.840 0.035 0.000 0.745 381 L CB -0.807 41.216 42.059 -0.060 0.000 0.894 381 L HN 0.371 nan 8.230 nan 0.000 0.432 382 E N -0.140 120.037 120.200 -0.038 0.000 2.049 382 E HA -0.305 4.010 4.350 -0.058 0.000 0.198 382 E C 2.151 178.718 176.600 -0.056 0.000 1.007 382 E CA 1.994 58.352 56.400 -0.069 0.000 0.809 382 E CB -0.326 29.326 29.700 -0.079 0.000 0.749 382 E HN 0.549 nan 8.360 nan 0.000 0.450 383 E N -0.532 119.654 120.200 -0.023 0.000 2.058 383 E HA -0.188 4.128 4.350 -0.058 0.000 0.194 383 E C 2.057 178.661 176.600 0.006 0.000 0.997 383 E CA 1.713 58.112 56.400 -0.001 0.000 0.801 383 E CB -0.028 29.687 29.700 0.026 0.000 0.746 383 E HN 0.251 nan 8.360 nan 0.000 0.450 384 V N 2.040 121.964 119.914 0.016 0.000 2.358 384 V HA -0.258 3.828 4.120 -0.058 0.000 0.246 384 V C 2.482 178.560 176.094 -0.027 0.000 1.047 384 V CA 1.880 64.167 62.300 -0.023 0.000 1.035 384 V CB -0.829 30.912 31.823 -0.137 0.000 0.658 384 V HN 0.445 nan 8.190 nan 0.000 0.452 385 N N 0.633 119.294 118.700 -0.064 0.000 2.061 385 N HA -0.247 4.458 4.740 -0.058 0.000 0.193 385 N C 1.899 177.269 175.510 -0.234 0.000 1.030 385 N CA 1.848 54.655 53.050 -0.405 0.000 0.856 385 N CB -0.067 37.968 38.487 -0.752 0.000 1.023 385 N HN 0.506 nan 8.380 nan 0.000 0.424 386 K N 0.566 120.880 120.400 -0.143 0.000 2.097 386 K HA -0.142 4.143 4.320 -0.058 0.000 0.206 386 K C 1.993 178.569 176.600 -0.041 0.000 1.049 386 K CA 1.027 57.260 56.287 -0.090 0.000 0.933 386 K CB -0.127 32.335 32.500 -0.062 0.000 0.717 386 K HN 0.359 nan 8.250 nan 0.000 0.442 387 E N 1.085 121.281 120.200 -0.005 0.000 2.072 387 E HA -0.146 4.170 4.350 -0.058 0.000 0.191 387 E C 1.968 178.604 176.600 0.060 0.000 0.985 387 E CA 0.765 57.192 56.400 0.045 0.000 0.801 387 E CB 0.059 29.819 29.700 0.100 0.000 0.750 387 E HN 0.218 nan 8.360 nan 0.000 0.452 388 I N 1.116 121.721 120.570 0.058 0.000 2.142 388 I HA -0.233 3.903 4.170 -0.058 0.000 0.240 388 I C 2.525 178.656 176.117 0.024 0.000 1.078 388 I CA 0.926 62.272 61.300 0.076 0.000 1.343 388 I CB -0.272 37.788 38.000 0.100 0.000 1.046 388 I HN 0.104 nan 8.210 nan 0.000 0.405 389 E N 0.334 120.516 120.200 -0.029 0.000 2.130 389 E HA -0.236 4.079 4.350 -0.058 0.000 0.196 389 E C 2.297 178.886 176.600 -0.017 0.000 0.998 389 E CA 1.633 58.009 56.400 -0.039 0.000 0.806 389 E CB -0.182 29.471 29.700 -0.078 0.000 0.738 389 E HN 0.351 nan 8.360 nan 0.000 0.459 390 S N -0.437 115.257 115.700 -0.009 0.000 2.348 390 S HA -0.080 4.356 4.470 -0.058 0.000 0.219 390 S C 1.987 176.593 174.600 0.010 0.000 1.033 390 S CA 1.836 60.035 58.200 -0.001 0.000 0.974 390 S CB -0.056 63.144 63.200 0.000 0.000 0.868 390 S HN 0.416 nan 8.310 nan 0.000 0.459 391 T N -1.375 113.193 114.554 0.024 0.000 3.054 391 T HA 0.249 4.565 4.350 -0.058 0.000 0.255 391 T C 1.009 175.727 174.700 0.030 0.000 1.035 391 T CA 1.107 63.223 62.100 0.027 0.000 0.941 391 T CB -0.053 68.836 68.868 0.036 0.000 1.026 391 T HN 1.044 nan 8.240 nan 0.000 0.533 392 S N -1.140 114.583 115.700 0.038 0.000 2.981 392 S HA -0.211 4.224 4.470 -0.058 0.000 0.274 392 S C 0.283 174.925 174.600 0.069 0.000 1.297 392 S CA 1.498 59.724 58.200 0.044 0.000 1.266 392 S CB -2.671 60.545 63.200 0.026 0.000 1.542 392 S HN 1.083 nan 8.310 nan 0.000 0.674 393 T N -0.216 114.393 114.554 0.091 0.000 2.645 393 T HA 0.697 5.012 4.350 -0.058 0.000 0.300 393 T C -1.663 173.177 174.700 0.233 0.000 1.210 393 T CA -0.077 62.097 62.100 0.124 0.000 1.034 393 T CB 1.418 70.292 68.868 0.011 0.000 1.537 393 T HN 1.407 nan 8.240 nan 0.000 0.492 394 Y N -0.523 119.787 120.300 0.017 0.000 2.638 394 Y HA 0.795 5.311 4.550 -0.056 0.000 0.335 394 Y C -1.456 174.461 175.900 0.029 0.000 1.155 394 Y CA -1.228 56.893 58.100 0.034 0.000 1.046 394 Y CB 1.099 39.599 38.460 0.067 0.000 1.303 394 Y HN 0.357 nan 8.280 nan 0.000 0.460 395 Q N 2.573 122.400 119.800 0.045 0.000 2.316 395 Q HA 0.467 4.773 4.340 -0.058 0.000 0.264 395 Q C -0.934 175.104 176.000 0.064 0.000 0.987 395 Q CA -0.790 54.995 55.803 -0.031 0.000 0.852 395 Q CB 2.790 31.547 28.738 0.031 0.000 1.287 395 Q HN 0.805 nan 8.270 nan 0.000 0.448 396 L N 2.118 123.341 121.223 0.000 0.000 2.397 396 L HA 0.204 4.510 4.340 -0.058 0.000 0.271 396 L C 0.876 177.784 176.870 0.062 0.000 1.148 396 L CA -0.332 54.557 54.840 0.083 0.000 0.825 396 L CB 0.300 42.383 42.059 0.042 0.000 1.117 396 L HN 0.201 nan 8.230 nan 0.000 0.456 397 K N 1.566 122.002 120.400 0.059 0.000 2.219 397 K HA 0.027 4.312 4.320 -0.058 0.000 0.258 397 K C 0.406 176.999 176.600 -0.011 0.000 1.008 397 K CA -0.367 55.932 56.287 0.020 0.000 0.928 397 K CB 0.693 33.196 32.500 0.004 0.000 0.983 397 K HN 0.476 nan 8.250 nan 0.000 0.484 398 D N 0.834 121.230 120.400 -0.007 0.000 2.123 398 D HA -0.157 4.448 4.640 -0.058 0.000 0.196 398 D C 1.746 178.039 176.300 -0.012 0.000 0.992 398 D CA 2.039 56.030 54.000 -0.015 0.000 0.833 398 D CB -0.289 40.508 40.800 -0.006 0.000 0.954 398 D HN 0.727 nan 8.370 nan 0.000 0.455 399 T N -0.807 113.740 114.554 -0.012 0.000 2.720 399 T HA -0.168 4.147 4.350 -0.058 0.000 0.268 399 T C 1.804 176.478 174.700 -0.043 0.000 1.037 399 T CA 1.261 63.369 62.100 0.013 0.000 1.144 399 T CB -0.433 68.460 68.868 0.043 0.000 0.864 399 T HN 0.237 nan 8.240 nan 0.000 0.444 400 E N 0.845 120.918 120.200 -0.211 0.000 2.106 400 E HA 0.029 4.345 4.350 -0.058 0.000 0.192 400 E C 2.115 178.792 176.600 0.128 0.000 0.984 400 E CA 0.831 57.125 56.400 -0.177 0.000 0.806 400 E CB -0.291 29.347 29.700 -0.104 0.000 0.750 400 E HN 0.324 nan 8.360 nan 0.000 0.458 401 L N 1.038 122.272 121.223 0.018 0.000 2.017 401 L HA -0.157 4.148 4.340 -0.058 0.000 0.208 401 L C 2.071 178.932 176.870 -0.015 0.000 1.073 401 L CA 1.525 56.330 54.840 -0.058 0.000 0.745 401 L CB -0.160 41.820 42.059 -0.130 0.000 0.894 401 L HN 0.099 nan 8.230 nan 0.000 0.432 402 I N -1.667 118.924 120.570 0.034 0.000 2.179 402 I HA -0.345 3.790 4.170 -0.058 0.000 0.242 402 I C 2.387 178.618 176.117 0.190 0.000 1.088 402 I CA 1.772 63.113 61.300 0.067 0.000 1.357 402 I CB -0.506 37.531 38.000 0.061 0.000 1.051 402 I HN 0.360 nan 8.210 nan 0.000 0.409 403 Y N 1.617 122.016 120.300 0.166 0.000 2.165 403 Y HA -0.211 4.304 4.550 -0.058 0.000 0.286 403 Y C 2.374 178.483 175.900 0.347 0.000 1.155 403 Y CA 1.733 60.014 58.100 0.302 0.000 1.164 403 Y CB -0.666 37.993 38.460 0.331 0.000 0.978 403 Y HN 0.087 nan 8.280 nan 0.000 0.513 404 G N -0.188 108.840 108.800 0.379 0.000 2.402 404 G HA2 -0.240 3.685 3.960 -0.058 0.000 0.216 404 G HA3 -0.240 3.685 3.960 -0.058 0.000 0.216 404 G C 1.790 176.686 174.900 -0.006 0.000 1.162 404 G CA 0.893 46.109 45.100 0.194 0.000 0.777 404 G HN 0.604 nan 8.290 nan 0.000 0.539 405 A N 0.864 123.669 122.820 -0.025 0.000 1.902 405 A HA 0.012 4.298 4.320 -0.058 0.000 0.217 405 A C 2.299 179.928 177.584 0.075 0.000 1.181 405 A CA 1.924 53.933 52.037 -0.046 0.000 0.623 405 A CB -0.346 18.632 19.000 -0.037 0.000 0.818 405 A HN 0.368 nan 8.150 nan 0.000 0.443 406 K N -1.344 119.146 120.400 0.150 0.000 2.097 406 K HA -0.165 4.120 4.320 -0.058 0.000 0.206 406 K C 1.894 178.566 176.600 0.120 0.000 1.049 406 K CA 1.716 58.162 56.287 0.266 0.000 0.933 406 K CB -0.289 32.400 32.500 0.315 0.000 0.717 406 K HN 0.642 nan 8.250 nan 0.000 0.442 407 H N -0.110 118.883 119.070 -0.129 0.000 2.470 407 H HA 0.074 4.595 4.556 -0.058 0.000 0.289 407 H C 1.879 177.072 175.328 -0.225 0.000 1.033 407 H CA 1.020 56.884 56.048 -0.306 0.000 1.331 407 H CB -0.037 29.458 29.762 -0.446 0.000 1.414 407 H HN 0.239 nan 8.280 nan 0.000 0.545 408 A N 0.525 123.260 122.820 -0.142 0.000 1.908 408 A HA -0.217 4.069 4.320 -0.058 0.000 0.218 408 A C 2.047 179.606 177.584 -0.042 0.000 1.181 408 A CA 1.540 53.361 52.037 -0.359 0.000 0.627 408 A CB -0.992 17.381 19.000 -1.046 0.000 0.818 408 A HN 0.595 nan 8.150 nan 0.000 0.445 409 W N 0.842 122.129 121.300 -0.022 0.000 2.355 409 W HA -0.134 4.494 4.660 -0.054 0.000 0.309 409 W C 2.379 178.858 176.519 -0.066 0.000 1.206 409 W CA 1.537 58.927 57.345 0.075 0.000 1.284 409 W CB -0.799 28.705 29.460 0.073 0.000 1.145 409 W HN 0.373 nan 8.180 nan 0.000 0.502 410 R N 0.192 120.577 120.500 -0.193 0.000 2.133 410 R HA -0.223 4.082 4.340 -0.058 0.000 0.247 410 R C 1.592 177.702 176.300 -0.317 0.000 1.151 410 R CA 1.981 57.718 56.100 -0.605 0.000 0.971 410 R CB -0.537 28.998 30.300 -1.276 0.000 0.866 410 R HN 0.113 nan 8.270 nan 0.000 0.447 411 N N -0.026 118.562 118.700 -0.187 0.000 2.412 411 N HA 0.029 4.735 4.740 -0.058 0.000 0.184 411 N C -0.424 175.057 175.510 -0.049 0.000 1.101 411 N CA 0.623 53.600 53.050 -0.122 0.000 0.881 411 N CB 0.504 38.932 38.487 -0.099 0.000 0.969 411 N HN 0.162 nan 8.380 nan 0.000 0.459 412 A N 1.116 123.965 122.820 0.048 0.000 2.541 412 A HA 0.142 4.427 4.320 -0.058 0.000 0.293 412 A C 1.430 179.027 177.584 0.023 0.000 1.307 412 A CA -0.123 51.965 52.037 0.085 0.000 0.978 412 A CB -0.295 18.835 19.000 0.218 0.000 1.111 412 A HN 0.277 nan 8.150 nan 0.000 0.535 413 S N 2.586 118.252 115.700 -0.057 0.000 2.469 413 S HA -0.151 4.284 4.470 -0.058 0.000 0.238 413 S C 1.450 176.002 174.600 -0.080 0.000 0.998 413 S CA 1.129 59.283 58.200 -0.076 0.000 0.957 413 S CB -0.200 62.917 63.200 -0.138 0.000 0.764 413 S HN 0.752 nan 8.310 nan 0.000 0.514 414 R N -0.403 120.020 120.500 -0.128 0.000 2.317 414 R HA 0.272 4.578 4.340 -0.058 0.000 0.208 414 R C 0.176 176.494 176.300 0.028 0.000 0.914 414 R CA 0.042 56.072 56.100 -0.118 0.000 1.060 414 R CB -0.024 29.987 30.300 -0.482 0.000 1.015 414 R HN 0.442 nan 8.270 nan 0.000 0.498 415 C N 0.533 119.847 119.300 0.024 0.000 2.265 415 C HA 0.221 4.646 4.460 -0.058 0.000 0.332 415 C C 1.960 176.924 174.990 -0.043 0.000 1.248 415 C CA -0.716 58.344 59.018 0.071 0.000 1.727 415 C CB 0.401 28.267 27.740 0.210 0.000 2.348 415 C HN 0.285 nan 8.230 nan 0.000 0.519 416 V N 6.005 125.841 119.914 -0.130 0.000 2.970 416 V HA 0.123 4.208 4.120 -0.058 0.000 0.260 416 V C 1.902 178.029 176.094 0.055 0.000 1.100 416 V CA 2.394 64.524 62.300 -0.284 0.000 1.122 416 V CB -0.261 31.427 31.823 -0.225 0.000 0.721 416 V HN 1.078 nan 8.190 nan 0.000 0.483 417 G N -0.769 108.104 108.800 0.122 0.000 3.314 417 G HA2 0.013 3.939 3.960 -0.058 0.000 0.238 417 G HA3 0.013 3.939 3.960 -0.058 0.000 0.238 417 G C 1.281 176.248 174.900 0.111 0.000 1.184 417 G CA -0.312 44.881 45.100 0.154 0.000 0.806 417 G HN 0.457 nan 8.290 nan 0.000 0.536 418 R N -0.215 120.291 120.500 0.009 0.000 2.316 418 R HA 0.177 4.482 4.340 -0.058 0.000 0.202 418 R C 2.009 177.817 176.300 -0.820 0.000 1.029 418 R CA -0.033 55.791 56.100 -0.459 0.000 1.018 418 R CB -0.151 29.968 30.300 -0.302 0.000 0.888 418 R HN 0.438 nan 8.270 nan 0.000 0.471 419 I N 1.046 121.265 120.570 -0.585 0.000 2.530 419 I HA -0.282 3.853 4.170 -0.058 0.000 0.257 419 I C 1.360 177.291 176.117 -0.310 0.000 1.179 419 I CA 1.380 62.439 61.300 -0.402 0.000 1.440 419 I CB 0.176 38.149 38.000 -0.045 0.000 1.087 419 I HN 0.202 nan 8.210 nan 0.000 0.440 420 Q N 0.448 120.023 119.800 -0.375 0.000 2.403 420 Q HA -0.104 4.201 4.340 -0.058 0.000 0.203 420 Q C 1.630 177.137 176.000 -0.822 0.000 0.932 420 Q CA 0.490 56.069 55.803 -0.373 0.000 0.945 420 Q CB -0.199 28.513 28.738 -0.044 0.000 1.045 420 Q HN 0.802 nan 8.270 nan 0.000 0.511 421 W N 1.068 121.645 121.300 -1.204 0.000 2.350 421 W HA -0.181 4.444 4.660 -0.059 0.000 0.289 421 W C 1.287 177.470 176.519 -0.561 0.000 1.215 421 W CA 1.487 57.971 57.345 -1.435 0.000 1.236 421 W CB -1.159 27.623 29.460 -1.131 0.000 1.130 421 W HN 0.152 nan 8.180 nan 0.000 0.541 422 S N 0.645 115.465 115.700 -1.467 0.000 2.527 422 S HA 0.043 4.478 4.470 -0.058 0.000 0.222 422 S C 0.758 175.068 174.600 -0.484 0.000 0.985 422 S CA 0.202 57.671 58.200 -1.219 0.000 0.921 422 S CB -0.415 61.902 63.200 -1.472 0.000 0.772 422 S HN 0.250 nan 8.310 nan 0.000 0.529 423 K N 1.419 121.631 120.400 -0.314 0.000 2.385 423 K HA 0.457 4.743 4.320 -0.058 0.000 0.229 423 K C -1.375 175.291 176.600 0.109 0.000 1.089 423 K CA -0.362 55.878 56.287 -0.078 0.000 1.060 423 K CB 0.753 33.235 32.500 -0.031 0.000 1.698 423 K HN 0.220 nan 8.250 nan 0.000 0.469 424 L N 1.596 122.879 121.223 0.101 0.000 2.381 424 L HA 0.313 4.619 4.340 -0.058 0.000 0.274 424 L C -1.017 175.845 176.870 -0.014 0.000 0.988 424 L CA -0.572 54.363 54.840 0.158 0.000 0.824 424 L CB 1.860 44.091 42.059 0.286 0.000 1.263 424 L HN 0.263 nan 8.230 nan 0.000 0.410 425 Q N 3.227 122.966 119.800 -0.102 0.000 2.294 425 Q HA 0.520 4.826 4.340 -0.058 0.000 0.257 425 Q C -1.574 174.091 176.000 -0.558 0.000 0.955 425 Q CA -0.120 55.465 55.803 -0.364 0.000 0.936 425 Q CB 1.255 29.701 28.738 -0.488 0.000 1.188 425 Q HN 0.550 nan 8.270 nan 0.000 0.420 426 V N 6.176 125.778 119.914 -0.519 0.000 2.347 426 V HA 0.406 4.491 4.120 -0.058 0.000 0.280 426 V C -0.786 174.997 176.094 -0.518 0.000 1.021 426 V CA -0.547 61.509 62.300 -0.407 0.000 0.847 426 V CB 0.435 32.137 31.823 -0.203 0.000 0.990 426 V HN 0.645 nan 8.190 nan 0.000 0.444 427 F N 2.771 122.606 119.950 -0.192 0.000 2.385 427 F HA 0.380 4.876 4.527 -0.050 0.000 0.360 427 F C 0.456 176.101 175.800 -0.258 0.000 1.122 427 F CA -1.155 56.727 58.000 -0.197 0.000 1.090 427 F CB 1.053 39.949 39.000 -0.172 0.000 1.150 427 F HN 0.433 nan 8.300 nan 0.000 0.472 428 D N 3.189 123.565 120.400 -0.041 0.000 2.365 428 D HA 0.374 4.980 4.640 -0.058 0.000 0.237 428 D C 0.165 176.299 176.300 -0.276 0.000 1.190 428 D CA 0.011 53.911 54.000 -0.166 0.000 0.867 428 D CB 1.114 41.856 40.800 -0.097 0.000 1.050 428 D HN 0.596 nan 8.370 nan 0.000 0.491 429 A N 4.590 127.065 122.820 -0.575 0.000 2.610 429 A HA 0.164 4.450 4.320 -0.058 0.000 0.286 429 A C 1.647 178.945 177.584 -0.476 0.000 1.306 429 A CA -0.390 51.068 52.037 -0.964 0.000 0.942 429 A CB -0.041 17.851 19.000 -1.847 0.000 1.112 429 A HN 0.561 nan 8.150 nan 0.000 0.527 430 R N 0.524 120.867 120.500 -0.261 0.000 2.237 430 R HA -0.099 4.206 4.340 -0.058 0.000 0.219 430 R C 0.822 177.078 176.300 -0.074 0.000 1.080 430 R CA 1.270 57.287 56.100 -0.138 0.000 0.995 430 R CB -0.004 30.261 30.300 -0.057 0.000 0.875 430 R HN 0.678 nan 8.270 nan 0.000 0.462 431 D N -0.580 119.805 120.400 -0.025 0.000 2.349 431 D HA -0.068 4.537 4.640 -0.058 0.000 0.224 431 D C 0.297 176.668 176.300 0.119 0.000 1.029 431 D CA -0.172 53.863 54.000 0.060 0.000 0.879 431 D CB -0.475 40.382 40.800 0.096 0.000 0.906 431 D HN 0.002 nan 8.370 nan 0.000 0.528 432 C N 1.293 120.654 119.300 0.101 0.000 2.637 432 C HA 0.463 4.889 4.460 -0.058 0.000 0.418 432 C C 1.813 176.944 174.990 0.235 0.000 1.319 432 C CA 0.699 59.852 59.018 0.225 0.000 1.949 432 C CB -0.058 27.850 27.740 0.281 0.000 2.639 432 C HN 0.564 nan 8.230 nan 0.000 0.594 433 T N 0.400 115.143 114.554 0.315 0.000 2.969 433 T HA 0.251 4.566 4.350 -0.058 0.000 0.258 433 T C 0.359 175.256 174.700 0.328 0.000 0.962 433 T CA 0.602 62.917 62.100 0.359 0.000 0.903 433 T CB -0.128 68.876 68.868 0.227 0.000 1.177 433 T HN 0.862 nan 8.240 nan 0.000 0.511 434 T N -1.514 113.210 114.554 0.284 0.000 2.901 434 T HA 0.817 5.132 4.350 -0.058 0.000 0.293 434 T C 1.397 176.205 174.700 0.180 0.000 1.084 434 T CA -0.231 61.990 62.100 0.201 0.000 1.008 434 T CB 1.602 70.585 68.868 0.192 0.000 1.170 434 T HN 0.090 nan 8.240 nan 0.000 0.509 435 A N 0.095 122.995 122.820 0.134 0.000 1.930 435 A HA -0.015 4.270 4.320 -0.058 0.000 0.217 435 A C 1.999 179.535 177.584 -0.081 0.000 1.175 435 A CA 1.713 53.794 52.037 0.073 0.000 0.627 435 A CB -1.465 17.641 19.000 0.176 0.000 0.815 435 A HN 1.024 nan 8.150 nan 0.000 0.443 436 H N -0.687 118.426 119.070 0.071 0.000 2.352 436 H HA -0.050 5.028 4.556 0.871 0.000 0.299 436 H C 2.360 177.675 175.328 -0.023 0.000 1.097 436 H CA 1.702 57.728 56.048 -0.036 0.000 1.311 436 H CB -0.220 29.637 29.762 0.159 0.000 1.377 436 H HN 0.489 nan 8.280 nan 0.000 0.504 437 G N -0.089 108.823 108.800 0.187 0.000 2.422 437 G HA2 -0.272 3.654 3.960 -0.058 0.000 0.218 437 G HA3 -0.272 3.654 3.960 -0.058 0.000 0.218 437 G C 1.597 176.655 174.900 0.264 0.000 1.146 437 G CA 1.021 46.243 45.100 0.203 0.000 0.769 437 G HN 0.306 nan 8.290 nan 0.000 0.547 438 M N -0.548 119.138 119.600 0.143 0.000 2.117 438 M HA 0.054 4.499 4.480 -0.058 0.000 0.262 438 M C 2.301 178.649 176.300 0.079 0.000 1.065 438 M CA 1.209 56.534 55.300 0.041 0.000 1.114 438 M CB -0.409 31.981 32.600 -0.349 0.000 1.361 438 M HN 0.309 nan 8.290 nan 0.000 0.408 439 F N 1.327 121.070 119.950 -0.343 0.000 2.095 439 F HA -0.307 4.285 4.527 0.109 0.000 0.298 439 F C 2.167 177.879 175.800 -0.148 0.000 1.104 439 F CA 1.910 59.664 58.000 -0.410 0.000 1.232 439 F CB -0.219 38.195 39.000 -0.977 0.000 0.987 439 F HN 0.170 nan 8.300 nan 0.000 0.475 440 N N -0.311 118.221 118.700 -0.280 0.000 2.069 440 N HA -0.271 4.434 4.740 -0.058 0.000 0.191 440 N C 1.781 177.135 175.510 -0.259 0.000 1.031 440 N CA 2.106 54.947 53.050 -0.349 0.000 0.852 440 N CB -0.783 37.573 38.487 -0.218 0.000 1.018 440 N HN 0.484 nan 8.380 nan 0.000 0.423 441 Y N 0.257 120.510 120.300 -0.079 0.000 2.165 441 Y HA -0.112 4.399 4.550 -0.064 0.000 0.286 441 Y C 2.174 178.036 175.900 -0.064 0.000 1.155 441 Y CA 1.211 59.281 58.100 -0.052 0.000 1.164 441 Y CB -0.098 38.428 38.460 0.111 0.000 0.978 441 Y HN 0.135 nan 8.280 nan 0.000 0.513 442 I N -1.650 119.008 120.570 0.146 0.000 2.286 442 I HA -0.317 3.818 4.170 -0.058 0.000 0.245 442 I C 2.259 178.342 176.117 -0.056 0.000 1.104 442 I CA 0.699 62.038 61.300 0.065 0.000 1.397 442 I CB -0.415 37.634 38.000 0.082 0.000 1.072 442 I HN 0.301 nan 8.210 nan 0.000 0.417 443 C N 0.817 119.978 119.300 -0.232 0.000 2.413 443 C HA -0.150 4.276 4.460 -0.058 0.000 0.276 443 C C 2.607 177.518 174.990 -0.132 0.000 1.248 443 C CA 0.891 59.763 59.018 -0.243 0.000 1.742 443 C CB -1.430 26.037 27.740 -0.456 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.122 118.479 118.700 -0.166 0.000 2.166 444 N HA -0.131 4.575 4.740 -0.058 0.000 0.186 444 N C 1.431 176.860 175.510 -0.134 0.000 1.019 444 N CA 1.423 54.365 53.050 -0.180 0.000 0.856 444 N CB -0.838 37.469 38.487 -0.301 0.000 0.993 444 N HN 0.762 nan 8.380 nan 0.000 0.426 445 H N 0.404 119.346 119.070 -0.214 0.000 2.290 445 H HA -0.045 4.477 4.556 -0.057 0.000 0.298 445 H C 1.849 177.230 175.328 0.089 0.000 1.087 445 H CA 1.826 57.842 56.048 -0.053 0.000 1.291 445 H CB 0.025 29.802 29.762 0.025 0.000 1.369 445 H HN -0.097 nan 8.280 nan 0.000 0.492 446 V N 0.970 121.051 119.914 0.278 0.000 2.282 446 V HA -0.289 3.797 4.120 -0.058 0.000 0.249 446 V C 2.508 178.691 176.094 0.149 0.000 1.057 446 V CA 2.347 64.763 62.300 0.193 0.000 1.032 446 V CB -0.565 31.298 31.823 0.066 0.000 0.645 446 V HN 0.437 nan 8.190 nan 0.000 0.447 447 K N -1.118 119.339 120.400 0.096 0.000 2.057 447 K HA -0.217 4.068 4.320 -0.058 0.000 0.206 447 K C 2.264 178.925 176.600 0.103 0.000 1.050 447 K CA 1.751 58.081 56.287 0.071 0.000 0.935 447 K CB -0.324 32.192 32.500 0.028 0.000 0.715 447 K HN 0.522 nan 8.250 nan 0.000 0.439 448 Y N 0.833 121.151 120.300 0.031 0.000 2.114 448 Y HA -0.235 4.279 4.550 -0.059 0.000 0.284 448 Y C 2.014 177.975 175.900 0.103 0.000 1.143 448 Y CA 1.926 60.073 58.100 0.077 0.000 1.135 448 Y CB -0.450 38.098 38.460 0.147 0.000 0.980 448 Y HN 0.153 nan 8.280 nan 0.000 0.499 449 A N -0.840 122.134 122.820 0.256 0.000 1.933 449 A HA -0.164 4.121 4.320 -0.058 0.000 0.218 449 A C 2.202 179.841 177.584 0.091 0.000 1.175 449 A CA 2.228 54.374 52.037 0.181 0.000 0.628 449 A CB -1.272 17.892 19.000 0.274 0.000 0.814 449 A HN 0.531 nan 8.150 nan 0.000 0.444 450 T N -0.416 114.194 114.554 0.093 0.000 2.732 450 T HA -0.086 4.229 4.350 -0.058 0.000 0.261 450 T C 1.094 175.802 174.700 0.014 0.000 1.040 450 T CA 1.305 63.450 62.100 0.075 0.000 1.145 450 T CB -0.363 68.553 68.868 0.079 0.000 0.866 450 T HN 0.647 nan 8.240 nan 0.000 0.427 451 N N 1.143 119.824 118.700 -0.032 0.000 2.727 451 N HA -0.227 4.478 4.740 -0.058 0.000 0.249 451 N C -0.310 175.175 175.510 -0.042 0.000 1.048 451 N CA 0.873 53.877 53.050 -0.076 0.000 0.714 451 N CB -1.596 36.801 38.487 -0.150 0.000 0.959 451 N HN 0.635 nan 8.380 nan 0.000 0.544 452 K N -2.878 117.511 120.400 -0.018 0.000 3.088 452 K HA -0.220 4.066 4.320 -0.058 0.000 0.273 452 K C 1.022 177.611 176.600 -0.019 0.000 1.111 452 K CA 1.050 57.328 56.287 -0.016 0.000 0.803 452 K CB -1.840 30.647 32.500 -0.022 0.000 1.226 452 K HN 0.985 nan 8.250 nan 0.000 0.485 453 G N 0.616 109.412 108.800 -0.006 0.000 2.218 453 G HA2 -0.309 3.617 3.960 -0.058 0.000 0.216 453 G HA3 -0.309 3.617 3.960 -0.058 0.000 0.216 453 G C -0.171 174.722 174.900 -0.011 0.000 0.994 453 G CA 0.081 45.179 45.100 -0.002 0.000 0.637 453 G HN 0.467 nan 8.290 nan 0.000 0.505 454 N N 1.443 120.123 118.700 -0.034 0.000 3.034 454 N HA 0.428 5.134 4.740 -0.058 0.000 0.265 454 N C 0.637 176.120 175.510 -0.045 0.000 1.166 454 N CA -0.470 52.542 53.050 -0.064 0.000 1.081 454 N CB -0.162 38.281 38.487 -0.073 0.000 1.378 454 N HN 0.348 nan 8.380 nan 0.000 0.520 455 L N 2.056 123.281 121.223 0.004 0.000 2.485 455 L HA 0.190 4.495 4.340 -0.058 0.000 0.275 455 L C 0.624 177.615 176.870 0.202 0.000 1.207 455 L CA 0.235 55.155 54.840 0.133 0.000 0.855 455 L CB 0.367 42.605 42.059 0.298 0.000 1.114 455 L HN 0.337 nan 8.230 nan 0.000 0.485 456 R N 1.378 121.994 120.500 0.193 0.000 2.561 456 R HA 0.365 4.670 4.340 -0.058 0.000 0.297 456 R C -0.778 175.680 176.300 0.263 0.000 0.969 456 R CA -0.663 55.570 56.100 0.222 0.000 0.879 456 R CB 2.127 32.420 30.300 -0.011 0.000 1.178 456 R HN 0.575 nan 8.270 nan 0.000 0.445 457 S N 1.358 117.215 115.700 0.262 0.000 2.562 457 S HA 0.475 4.910 4.470 -0.058 0.000 0.281 457 S C -0.269 174.375 174.600 0.074 0.000 1.333 457 S CA -0.247 58.004 58.200 0.085 0.000 1.052 457 S CB 1.237 64.446 63.200 0.014 0.000 0.884 457 S HN 0.694 nan 8.310 nan 0.000 0.506 458 A N 2.451 125.266 122.820 -0.008 0.000 2.606 458 A HA 0.821 5.106 4.320 -0.058 0.000 0.293 458 A C -1.263 176.316 177.584 -0.008 0.000 1.082 458 A CA -0.657 51.307 52.037 -0.123 0.000 0.685 458 A CB 1.160 20.003 19.000 -0.262 0.000 1.284 458 A HN 0.795 nan 8.150 nan 0.000 0.408 459 I N 0.365 120.927 120.570 -0.014 0.000 2.686 459 I HA 0.659 4.795 4.170 -0.058 0.000 0.295 459 I C -1.013 175.205 176.117 0.169 0.000 1.114 459 I CA -0.124 61.295 61.300 0.199 0.000 1.038 459 I CB 2.438 40.514 38.000 0.126 0.000 1.238 459 I HN 0.598 nan 8.210 nan 0.000 0.420 460 T N 7.756 122.456 114.554 0.242 0.000 2.792 460 T HA 0.574 4.889 4.350 -0.058 0.000 0.280 460 T C -0.418 174.091 174.700 -0.318 0.000 0.990 460 T CA -0.237 61.855 62.100 -0.013 0.000 0.960 460 T CB 0.894 69.773 68.868 0.017 0.000 0.939 460 T HN 0.292 nan 8.240 nan 0.000 0.439 461 I N 4.151 124.440 120.570 -0.470 0.000 2.354 461 I HA 0.411 4.546 4.170 -0.058 0.000 0.286 461 I C -0.538 175.253 176.117 -0.543 0.000 1.007 461 I CA -0.673 60.374 61.300 -0.422 0.000 1.167 461 I CB 0.749 38.487 38.000 -0.437 0.000 1.320 461 I HN 0.462 nan 8.210 nan 0.000 0.458 462 F N 6.672 126.536 119.950 -0.143 0.000 2.362 462 F HA 0.465 4.962 4.527 -0.050 0.000 0.311 462 F C -1.901 173.766 175.800 -0.220 0.000 1.161 462 F CA -2.319 55.510 58.000 -0.285 0.000 1.085 462 F CB -0.120 38.719 39.000 -0.268 0.000 1.311 462 F HN 0.214 nan 8.300 nan 0.000 0.524 463 P HA 0.029 nan 4.420 nan 0.000 0.269 463 P C -1.044 176.240 177.300 -0.025 0.000 1.209 463 P CA -0.324 62.651 63.100 -0.209 0.000 0.776 463 P CB 0.271 31.716 31.700 -0.424 0.000 0.876 464 Q N 2.700 122.438 119.800 -0.103 0.000 2.454 464 Q HA 0.129 4.434 4.340 -0.058 0.000 0.247 464 Q C 0.128 176.028 176.000 -0.167 0.000 1.028 464 Q CA -0.537 55.005 55.803 -0.436 0.000 0.910 464 Q CB 0.712 28.910 28.738 -0.899 0.000 1.276 464 Q HN 0.323 nan 8.270 nan 0.000 0.489 465 R N 0.593 120.985 120.500 -0.179 0.000 2.623 465 R HA -0.004 4.301 4.340 -0.058 0.000 0.271 465 R C 0.217 176.476 176.300 -0.068 0.000 1.043 465 R CA 1.057 57.122 56.100 -0.058 0.000 1.083 465 R CB 0.519 30.777 30.300 -0.070 0.000 0.974 465 R HN 0.968 nan 8.270 nan 0.000 0.436 466 T N -0.411 114.140 114.554 -0.005 0.000 3.556 466 T HA 0.008 4.323 4.350 -0.058 0.000 0.204 466 T C 0.898 175.595 174.700 -0.005 0.000 0.896 466 T CA 0.292 62.379 62.100 -0.022 0.000 1.380 466 T CB -0.316 68.533 68.868 -0.033 0.000 1.584 466 T HN 0.718 nan 8.240 nan 0.000 0.411 467 D N 0.724 121.139 120.400 0.025 0.000 2.339 467 D HA 0.309 4.915 4.640 -0.058 0.000 0.217 467 D C 1.629 177.960 176.300 0.053 0.000 1.050 467 D CA 0.642 54.666 54.000 0.040 0.000 0.856 467 D CB -0.435 40.398 40.800 0.054 0.000 0.922 467 D HN 0.929 nan 8.370 nan 0.000 0.518 468 G N 0.705 109.541 108.800 0.060 0.000 2.176 468 G HA2 -0.354 3.572 3.960 -0.058 0.000 0.253 468 G HA3 -0.354 3.572 3.960 -0.058 0.000 0.253 468 G C 1.003 175.930 174.900 0.045 0.000 0.979 468 G CA 0.382 45.506 45.100 0.041 0.000 0.641 468 G HN 0.439 nan 8.290 nan 0.000 0.530 469 K N -0.419 120.037 120.400 0.094 0.000 2.358 469 K HA 0.233 4.518 4.320 -0.058 0.000 0.197 469 K C 0.493 177.023 176.600 -0.117 0.000 1.025 469 K CA 0.213 56.508 56.287 0.014 0.000 1.104 469 K CB 0.274 32.791 32.500 0.027 0.000 0.855 469 K HN 0.531 nan 8.250 nan 0.000 0.531 470 H N 0.024 119.086 119.070 -0.014 0.000 2.651 470 H HA 0.169 4.689 4.556 -0.059 0.000 0.241 470 H C -1.146 174.156 175.328 -0.043 0.000 1.225 470 H CA -0.789 55.236 56.048 -0.038 0.000 0.942 470 H CB 0.234 29.990 29.762 -0.011 0.000 1.996 470 H HN -0.025 nan 8.280 nan 0.000 0.600 471 D N 0.523 120.952 120.400 0.049 0.000 2.424 471 D HA 0.007 4.612 4.640 -0.058 0.000 0.244 471 D C -0.002 176.302 176.300 0.006 0.000 1.134 471 D CA 0.362 54.409 54.000 0.078 0.000 0.881 471 D CB 0.441 41.273 40.800 0.053 0.000 1.191 471 D HN 0.128 nan 8.370 nan 0.000 0.445 472 F N 2.623 122.601 119.950 0.046 0.000 2.427 472 F HA 0.357 4.844 4.527 -0.066 0.000 0.352 472 F C 1.093 176.910 175.800 0.028 0.000 1.100 472 F CA -0.060 57.952 58.000 0.019 0.000 1.191 472 F CB 0.683 39.695 39.000 0.021 0.000 1.128 472 F HN -0.132 nan 8.300 nan 0.000 0.533 473 R N 1.767 122.364 120.500 0.162 0.000 2.584 473 R HA 0.452 4.757 4.340 -0.058 0.000 0.276 473 R C -1.723 174.688 176.300 0.185 0.000 1.046 473 R CA -0.934 55.258 56.100 0.155 0.000 0.906 473 R CB 1.945 32.328 30.300 0.138 0.000 1.215 473 R HN 0.358 nan 8.270 nan 0.000 0.449 474 V N 3.396 123.396 119.914 0.144 0.000 2.385 474 V HA 0.132 4.217 4.120 -0.058 0.000 0.269 474 V C 0.589 176.832 176.094 0.249 0.000 1.043 474 V CA -0.407 61.987 62.300 0.157 0.000 0.906 474 V CB 1.023 32.882 31.823 0.060 0.000 0.995 474 V HN 0.724 nan 8.190 nan 0.000 0.467 475 W N 2.356 123.683 121.300 0.046 0.000 2.402 475 W HA -0.022 4.619 4.660 -0.032 0.000 0.286 475 W C 1.121 177.675 176.519 0.058 0.000 1.221 475 W CA -0.115 57.332 57.345 0.169 0.000 1.257 475 W CB -0.713 28.987 29.460 0.399 0.000 1.120 475 W HN 0.534 nan 8.180 nan 0.000 0.551 476 N N 0.174 118.907 118.700 0.054 0.000 2.407 476 N HA -0.020 4.685 4.740 -0.058 0.000 0.250 476 N C 1.374 176.705 175.510 -0.299 0.000 1.236 476 N CA 0.962 53.724 53.050 -0.481 0.000 0.879 476 N CB 0.626 38.928 38.487 -0.309 0.000 1.088 476 N HN -0.058 nan 8.380 nan 0.000 0.450 477 S N 1.142 116.642 115.700 -0.333 0.000 2.414 477 S HA -0.046 4.390 4.470 -0.058 0.000 0.227 477 S C 0.320 174.811 174.600 -0.181 0.000 1.022 477 S CA 0.647 58.736 58.200 -0.186 0.000 0.958 477 S CB 0.075 63.225 63.200 -0.084 0.000 0.797 477 S HN 0.655 nan 8.310 nan 0.000 0.493 478 Q N -0.529 119.149 119.800 -0.203 0.000 2.423 478 Q HA 0.527 4.833 4.340 -0.058 0.000 0.278 478 Q C 0.330 176.186 176.000 -0.241 0.000 1.097 478 Q CA -0.548 55.130 55.803 -0.208 0.000 0.809 478 Q CB 2.044 30.699 28.738 -0.139 0.000 1.391 478 Q HN 0.138 nan 8.270 nan 0.000 0.428 479 L N 0.579 121.658 121.223 -0.241 0.000 2.083 479 L HA -0.018 4.288 4.340 -0.058 0.000 0.209 479 L C 0.527 177.244 176.870 -0.255 0.000 1.083 479 L CA 1.314 56.028 54.840 -0.210 0.000 0.752 479 L CB -0.044 41.894 42.059 -0.201 0.000 0.899 479 L HN 0.497 nan 8.230 nan 0.000 0.433 480 I N -0.492 119.842 120.570 -0.393 0.000 2.406 480 I HA 0.398 4.534 4.170 -0.058 0.000 0.290 480 I C -0.128 175.387 176.117 -1.003 0.000 0.999 480 I CA -0.310 60.593 61.300 -0.661 0.000 1.124 480 I CB 1.743 39.291 38.000 -0.754 0.000 1.289 480 I HN 0.052 nan 8.210 nan 0.000 0.441 481 R N 4.120 124.137 120.500 -0.806 0.000 2.709 481 R HA 0.438 4.744 4.340 -0.058 0.000 0.270 481 R C -1.852 174.230 176.300 -0.364 0.000 1.038 481 R CA -0.902 54.842 56.100 -0.594 0.000 0.872 481 R CB 2.174 32.339 30.300 -0.226 0.000 1.259 481 R HN 0.440 nan 8.270 nan 0.000 0.473 482 Y N 0.460 120.789 120.300 0.048 0.000 2.352 482 Y HA 0.521 5.036 4.550 -0.058 0.000 0.326 482 Y C 0.804 176.770 175.900 0.109 0.000 1.166 482 Y CA -0.830 57.349 58.100 0.132 0.000 1.182 482 Y CB 1.736 40.363 38.460 0.277 0.000 1.216 482 Y HN 0.628 nan 8.280 nan 0.000 0.474 483 A N 1.657 124.639 122.820 0.269 0.000 2.406 483 A HA 0.574 4.860 4.320 -0.058 0.000 0.243 483 A C 0.396 177.886 177.584 -0.158 0.000 1.082 483 A CA 0.342 52.384 52.037 0.007 0.000 0.786 483 A CB -0.181 18.824 19.000 0.008 0.000 1.029 483 A HN 0.879 nan 8.150 nan 0.000 0.495 484 G N -0.577 108.000 108.800 -0.372 0.000 2.591 484 G HA2 0.599 4.524 3.960 -0.058 0.000 0.306 484 G HA3 0.599 4.524 3.960 -0.058 0.000 0.306 484 G C -1.522 173.094 174.900 -0.473 0.000 1.334 484 G CA -0.337 44.579 45.100 -0.307 0.000 0.981 484 G HN 0.565 nan 8.290 nan 0.000 0.491 485 Y N 0.822 121.139 120.300 0.028 0.000 2.354 485 Y HA 0.396 4.909 4.550 -0.060 0.000 0.330 485 Y C 0.487 176.386 175.900 -0.002 0.000 1.011 485 Y CA -1.055 57.056 58.100 0.019 0.000 1.099 485 Y CB 2.266 40.735 38.460 0.015 0.000 1.179 485 Y HN 0.231 nan 8.280 nan 0.000 0.442 486 K N 3.671 124.151 120.400 0.134 0.000 2.368 486 K HA 0.173 4.458 4.320 -0.058 0.000 0.282 486 K C -0.313 176.329 176.600 0.069 0.000 1.035 486 K CA -0.355 55.977 56.287 0.075 0.000 0.973 486 K CB 0.677 33.205 32.500 0.047 0.000 0.957 486 K HN 0.622 nan 8.250 nan 0.000 0.474 487 Q N 2.570 122.396 119.800 0.043 0.000 2.214 487 Q HA 0.154 4.459 4.340 -0.058 0.000 0.251 487 Q C -1.712 174.293 176.000 0.009 0.000 0.936 487 Q CA -1.874 53.941 55.803 0.021 0.000 0.894 487 Q CB 1.050 29.795 28.738 0.012 0.000 1.252 487 Q HN 0.333 nan 8.270 nan 0.000 0.448 488 P HA -0.206 nan 4.420 nan 0.000 0.216 488 P C 0.787 178.084 177.300 -0.004 0.000 1.153 488 P CA 1.431 64.528 63.100 -0.006 0.000 0.858 488 P CB 0.246 31.938 31.700 -0.013 0.000 0.789 489 D N -1.470 118.927 120.400 -0.006 0.000 2.203 489 D HA -0.148 4.457 4.640 -0.058 0.000 0.199 489 D C 1.548 177.848 176.300 -0.000 0.000 0.997 489 D CA 2.113 56.110 54.000 -0.005 0.000 0.863 489 D CB -0.679 40.117 40.800 -0.006 0.000 0.928 489 D HN 0.224 nan 8.370 nan 0.000 0.458 490 G N -1.298 107.505 108.800 0.004 0.000 2.213 490 G HA2 -0.257 3.668 3.960 -0.058 0.000 0.226 490 G HA3 -0.257 3.668 3.960 -0.058 0.000 0.226 490 G C 0.513 175.418 174.900 0.008 0.000 0.992 490 G CA 0.609 45.713 45.100 0.007 0.000 0.632 490 G HN 0.739 nan 8.290 nan 0.000 0.511 491 S N -0.287 115.417 115.700 0.007 0.000 2.652 491 S HA 0.727 5.162 4.470 -0.058 0.000 0.267 491 S C 0.057 174.663 174.600 0.010 0.000 1.201 491 S CA 0.523 58.727 58.200 0.006 0.000 0.996 491 S CB 1.612 64.813 63.200 0.001 0.000 1.054 491 S HN 0.616 nan 8.310 nan 0.000 0.561 492 T N 1.339 115.894 114.554 0.002 0.000 2.807 492 T HA 0.528 4.844 4.350 -0.058 0.000 0.279 492 T C -0.827 173.871 174.700 -0.003 0.000 0.993 492 T CA -0.506 61.596 62.100 0.005 0.000 0.970 492 T CB 1.090 69.945 68.868 -0.021 0.000 0.950 492 T HN 0.559 nan 8.240 nan 0.000 0.441 493 L N 3.569 124.822 121.223 0.050 0.000 2.289 493 L HA 0.732 5.038 4.340 -0.058 0.000 0.285 493 L C 0.681 177.594 176.870 0.070 0.000 1.049 493 L CA 1.109 55.985 54.840 0.060 0.000 0.804 493 L CB -0.027 42.093 42.059 0.101 0.000 1.195 493 L HN 0.981 nan 8.230 nan 0.000 0.428 494 G N 3.897 112.659 108.800 -0.063 0.000 2.499 494 G HA2 -0.234 3.691 3.960 -0.058 0.000 0.232 494 G HA3 -0.234 3.691 3.960 -0.058 0.000 0.232 494 G C -0.755 173.876 174.900 -0.449 0.000 1.251 494 G CA -0.018 45.005 45.100 -0.128 0.000 0.917 494 G HN 0.856 nan 8.290 nan 0.000 0.580 495 D N 1.584 121.847 120.400 -0.229 0.000 2.365 495 D HA 0.520 5.125 4.640 -0.058 0.000 0.237 495 D C -0.897 175.340 176.300 -0.106 0.000 1.190 495 D CA -1.911 51.949 54.000 -0.234 0.000 0.867 495 D CB 1.290 42.272 40.800 0.304 0.000 1.050 495 D HN 0.002 nan 8.370 nan 0.000 0.491 496 P HA -0.074 nan 4.420 nan 0.000 0.222 496 P C 0.978 178.294 177.300 0.026 0.000 1.147 496 P CA 0.798 63.872 63.100 -0.043 0.000 0.790 496 P CB 0.218 31.894 31.700 -0.039 0.000 0.780 497 A N -0.110 122.752 122.820 0.071 0.000 2.024 497 A HA -0.176 4.110 4.320 -0.058 0.000 0.220 497 A C 1.632 179.287 177.584 0.118 0.000 1.164 497 A CA 1.587 53.694 52.037 0.115 0.000 0.643 497 A CB -0.914 18.185 19.000 0.166 0.000 0.806 497 A HN 0.188 nan 8.150 nan 0.000 0.451 498 N N -0.645 118.113 118.700 0.096 0.000 2.282 498 N HA 0.173 4.879 4.740 -0.058 0.000 0.240 498 N C 0.991 176.529 175.510 0.047 0.000 1.182 498 N CA 0.192 53.304 53.050 0.104 0.000 0.874 498 N CB 0.802 39.360 38.487 0.119 0.000 1.126 498 N HN 0.208 nan 8.380 nan 0.000 0.516 499 V N 0.989 120.912 119.914 0.016 0.000 2.261 499 V HA -0.254 3.832 4.120 -0.058 0.000 0.246 499 V C 2.628 178.700 176.094 -0.037 0.000 1.047 499 V CA 1.813 64.096 62.300 -0.028 0.000 1.015 499 V CB -0.362 31.457 31.823 -0.007 0.000 0.642 499 V HN 0.357 nan 8.190 nan 0.000 0.446 500 Q N -0.805 118.983 119.800 -0.020 0.000 2.050 500 Q HA -0.250 4.056 4.340 -0.058 0.000 0.202 500 Q C 2.180 178.023 176.000 -0.261 0.000 0.980 500 Q CA 2.270 58.007 55.803 -0.111 0.000 0.840 500 Q CB -0.248 28.455 28.738 -0.058 0.000 0.898 500 Q HN 0.610 nan 8.270 nan 0.000 0.424 501 F N 0.930 120.649 119.950 -0.384 0.000 2.134 501 F HA -0.182 4.306 4.527 -0.064 0.000 0.299 501 F C 2.102 177.752 175.800 -0.251 0.000 1.097 501 F CA 1.924 59.656 58.000 -0.447 0.000 1.264 501 F CB -0.511 38.337 39.000 -0.252 0.000 1.001 501 F HN 0.035 nan 8.300 nan 0.000 0.479 502 T N 0.186 114.649 114.554 -0.151 0.000 2.665 502 T HA -0.244 4.071 4.350 -0.058 0.000 0.268 502 T C 1.756 176.369 174.700 -0.146 0.000 1.035 502 T CA 1.931 63.927 62.100 -0.174 0.000 1.151 502 T CB -0.402 68.377 68.868 -0.149 0.000 0.862 502 T HN 0.406 nan 8.240 nan 0.000 0.438 503 E N 0.436 120.552 120.200 -0.141 0.000 2.058 503 E HA -0.099 4.216 4.350 -0.058 0.000 0.194 503 E C 2.224 178.728 176.600 -0.159 0.000 0.997 503 E CA 1.072 57.410 56.400 -0.102 0.000 0.801 503 E CB -0.327 29.316 29.700 -0.094 0.000 0.746 503 E HN 0.494 nan 8.360 nan 0.000 0.450 504 I N 0.714 121.119 120.570 -0.277 0.000 2.208 504 I HA -0.350 3.786 4.170 -0.058 0.000 0.245 504 I C 2.540 178.491 176.117 -0.277 0.000 1.097 504 I CA 0.726 61.864 61.300 -0.271 0.000 1.363 504 I CB -0.370 37.439 38.000 -0.318 0.000 1.051 504 I HN 0.267 nan 8.210 nan 0.000 0.413 505 C N 0.881 119.932 119.300 -0.416 0.000 2.413 505 C HA -0.175 4.250 4.460 -0.058 0.000 0.277 505 C C 2.751 177.733 174.990 -0.014 0.000 1.228 505 C CA 0.792 59.621 59.018 -0.315 0.000 1.731 505 C CB -0.858 26.583 27.740 -0.499 0.000 2.042 505 C HN 0.431 nan 8.230 nan 0.000 0.468 506 I N 0.379 120.999 120.570 0.084 0.000 2.208 506 I HA -0.286 3.850 4.170 -0.058 0.000 0.245 506 I C 2.778 178.892 176.117 -0.006 0.000 1.097 506 I CA 1.720 63.084 61.300 0.106 0.000 1.363 506 I CB -0.726 37.332 38.000 0.098 0.000 1.051 506 I HN 0.480 nan 8.210 nan 0.000 0.413 507 Q N 0.589 120.350 119.800 -0.064 0.000 2.181 507 Q HA -0.244 4.062 4.340 -0.058 0.000 0.205 507 Q C 1.791 177.709 176.000 -0.136 0.000 0.980 507 Q CA 1.301 57.037 55.803 -0.112 0.000 0.862 507 Q CB 0.105 28.754 28.738 -0.149 0.000 0.905 507 Q HN 0.485 nan 8.270 nan 0.000 0.429 508 Q N -1.341 118.382 119.800 -0.127 0.000 2.403 508 Q HA 0.102 4.407 4.340 -0.058 0.000 0.203 508 Q C 0.806 176.756 176.000 -0.084 0.000 0.932 508 Q CA 0.854 56.580 55.803 -0.127 0.000 0.945 508 Q CB 1.166 29.826 28.738 -0.131 0.000 1.045 508 Q HN 0.608 nan 8.270 nan 0.000 0.511 509 G N -0.052 108.723 108.800 -0.042 0.000 2.192 509 G HA2 -0.209 3.717 3.960 -0.058 0.000 0.193 509 G HA3 -0.209 3.717 3.960 -0.058 0.000 0.193 509 G C -0.442 174.487 174.900 0.047 0.000 0.999 509 G CA -0.287 44.800 45.100 -0.021 0.000 0.659 509 G HN 0.301 nan 8.290 nan 0.000 0.503 510 W N 3.150 124.378 121.300 -0.119 0.000 2.264 510 W HA 0.548 5.168 4.660 -0.067 0.000 0.331 510 W C 0.488 176.974 176.519 -0.055 0.000 1.364 510 W CA -0.277 57.013 57.345 -0.091 0.000 1.253 510 W CB 0.498 29.902 29.460 -0.094 0.000 1.215 510 W HN 0.053 nan 8.180 nan 0.000 0.561 511 K N 6.233 126.363 120.400 -0.451 0.000 2.219 511 K HA 0.413 4.699 4.320 -0.058 0.000 0.280 511 K C 0.083 176.028 176.600 -1.091 0.000 1.104 511 K CA -0.349 55.607 56.287 -0.551 0.000 0.925 511 K CB 0.187 32.492 32.500 -0.324 0.000 1.261 511 K HN 0.483 nan 8.250 nan 0.000 0.445 512 A N 4.423 126.624 122.820 -1.032 0.000 2.450 512 A HA 0.213 4.498 4.320 -0.058 0.000 0.255 512 A C -1.534 175.687 177.584 -0.604 0.000 1.096 512 A CA -1.150 50.177 52.037 -1.184 0.000 0.778 512 A CB 0.155 18.885 19.000 -0.450 0.000 1.031 512 A HN 0.494 nan 8.150 nan 0.000 0.494 513 P HA -0.043 nan 4.420 nan 0.000 0.223 513 P C 0.065 177.222 177.300 -0.238 0.000 1.151 513 P CA 0.293 63.264 63.100 -0.215 0.000 0.787 513 P CB 0.055 31.727 31.700 -0.047 0.000 0.788 514 R N -1.264 119.007 120.500 -0.381 0.000 3.267 514 R HA -0.100 4.205 4.340 -0.058 0.000 0.254 514 R C 0.546 176.641 176.300 -0.342 0.000 0.993 514 R CA 0.325 55.977 56.100 -0.746 0.000 0.670 514 R CB -2.194 27.706 30.300 -0.667 0.000 1.125 514 R HN 0.367 nan 8.270 nan 0.000 0.434 515 G N -0.929 107.832 108.800 -0.065 0.000 3.013 515 G HA2 0.417 4.342 3.960 -0.058 0.000 0.278 515 G HA3 0.417 4.342 3.960 -0.058 0.000 0.278 515 G C 0.166 175.137 174.900 0.119 0.000 1.353 515 G CA -0.613 44.508 45.100 0.036 0.000 1.043 515 G HN 0.188 nan 8.290 nan 0.000 0.523 516 R N -1.453 119.046 120.500 -0.001 0.000 2.153 516 R HA 0.164 4.469 4.340 -0.058 0.000 0.218 516 R C -0.113 175.862 176.300 -0.542 0.000 1.072 516 R CA 0.770 56.724 56.100 -0.244 0.000 0.990 516 R CB -0.085 29.984 30.300 -0.385 0.000 0.889 516 R HN 0.365 nan 8.270 nan 0.000 0.452 517 F N 1.006 120.941 119.950 -0.025 0.000 2.593 517 F HA 0.273 4.764 4.527 -0.060 0.000 0.336 517 F C -1.122 174.617 175.800 -0.101 0.000 1.491 517 F CA -1.122 56.589 58.000 -0.481 0.000 1.114 517 F CB 0.967 39.524 39.000 -0.738 0.000 1.468 517 F HN -0.230 nan 8.300 nan 0.000 0.579 518 D N 1.812 122.417 120.400 0.341 0.000 2.313 518 D HA 0.206 4.811 4.640 -0.058 0.000 0.239 518 D C 0.156 176.794 176.300 0.562 0.000 1.142 518 D CA -0.014 54.269 54.000 0.473 0.000 0.847 518 D CB 2.353 43.492 40.800 0.565 0.000 1.082 518 D HN -0.023 nan 8.370 nan 0.000 0.480 519 V N 3.750 123.952 119.914 0.480 0.000 2.485 519 V HA -0.020 4.065 4.120 -0.058 0.000 0.287 519 V C 1.004 177.177 176.094 0.132 0.000 1.022 519 V CA -0.238 62.218 62.300 0.259 0.000 1.067 519 V CB 0.107 32.027 31.823 0.161 0.000 0.967 519 V HN 0.349 nan 8.190 nan 0.000 0.479 520 L N 8.673 129.875 121.223 -0.034 0.000 2.461 520 L HA 0.277 4.583 4.340 -0.058 0.000 0.272 520 L C -1.642 175.059 176.870 -0.282 0.000 1.197 520 L CA -1.274 53.406 54.840 -0.267 0.000 0.836 520 L CB 0.559 42.570 42.059 -0.081 0.000 1.105 520 L HN 0.480 nan 8.230 nan 0.000 0.477 521 P HA 0.157 nan 4.420 nan 0.000 0.274 521 P C -0.911 176.317 177.300 -0.119 0.000 1.246 521 P CA -0.451 62.451 63.100 -0.331 0.000 0.795 521 P CB 0.761 32.116 31.700 -0.575 0.000 1.006 522 L N 1.066 122.285 121.223 -0.007 0.000 2.349 522 L HA 0.333 4.638 4.340 -0.058 0.000 0.275 522 L C 0.579 177.500 176.870 0.085 0.000 1.115 522 L CA -0.491 54.407 54.840 0.097 0.000 0.820 522 L CB 0.206 42.357 42.059 0.153 0.000 1.135 522 L HN 0.225 nan 8.230 nan 0.000 0.445 523 L N 5.091 126.406 121.223 0.154 0.000 2.318 523 L HA 0.491 4.796 4.340 -0.058 0.000 0.277 523 L C -0.824 176.021 176.870 -0.042 0.000 1.008 523 L CA -0.281 54.553 54.840 -0.010 0.000 0.846 523 L CB 1.141 43.198 42.059 -0.004 0.000 1.220 523 L HN 0.477 nan 8.230 nan 0.000 0.423 524 L N 4.248 125.430 121.223 -0.068 0.000 2.322 524 L HA 0.507 4.813 4.340 -0.058 0.000 0.281 524 L C -0.360 176.411 176.870 -0.165 0.000 1.014 524 L CA -0.457 54.356 54.840 -0.044 0.000 0.815 524 L CB 1.952 44.031 42.059 0.034 0.000 1.247 524 L HN 0.556 nan 8.230 nan 0.000 0.421 525 Q N 3.013 122.727 119.800 -0.144 0.000 2.341 525 Q HA 0.711 5.017 4.340 -0.058 0.000 0.268 525 Q C -1.401 174.459 176.000 -0.233 0.000 1.013 525 Q CA -0.600 55.085 55.803 -0.197 0.000 0.798 525 Q CB 2.068 30.767 28.738 -0.064 0.000 1.253 525 Q HN 0.770 nan 8.270 nan 0.000 0.457 526 A N 4.227 126.843 122.820 -0.340 0.000 2.318 526 A HA 0.380 4.665 4.320 -0.058 0.000 0.324 526 A C 0.169 177.272 177.584 -0.801 0.000 1.170 526 A CA -0.338 51.264 52.037 -0.726 0.000 0.810 526 A CB 0.605 19.433 19.000 -0.288 0.000 1.198 526 A HN 1.150 nan 8.150 nan 0.000 0.484 527 N N 0.954 118.822 118.700 -1.388 0.000 2.725 527 N HA -0.248 4.457 4.740 -0.058 0.000 0.249 527 N C 0.979 176.324 175.510 -0.275 0.000 1.103 527 N CA 1.231 53.931 53.050 -0.585 0.000 0.707 527 N CB -0.662 37.681 38.487 -0.240 0.000 1.043 527 N HN 2.197 nan 8.380 nan 0.000 0.553 528 G N -1.316 107.310 108.800 -0.289 0.000 2.184 528 G HA2 -0.318 3.607 3.960 -0.058 0.000 0.264 528 G HA3 -0.318 3.607 3.960 -0.058 0.000 0.264 528 G C 0.127 174.963 174.900 -0.107 0.000 0.975 528 G CA 0.488 45.484 45.100 -0.173 0.000 0.642 528 G HN 0.553 nan 8.290 nan 0.000 0.536 529 N N 1.330 119.938 118.700 -0.154 0.000 2.399 529 N HA 0.295 5.001 4.740 -0.058 0.000 0.250 529 N C -0.011 175.422 175.510 -0.127 0.000 1.272 529 N CA -0.244 52.746 53.050 -0.100 0.000 0.928 529 N CB 0.325 38.748 38.487 -0.106 0.000 1.158 529 N HN 0.185 nan 8.380 nan 0.000 0.463 530 D N 1.381 121.727 120.400 -0.090 0.000 2.488 530 D HA 0.080 4.685 4.640 -0.058 0.000 0.238 530 D C -1.827 174.215 176.300 -0.431 0.000 1.138 530 D CA -0.387 53.446 54.000 -0.278 0.000 0.873 530 D CB 0.094 40.885 40.800 -0.014 0.000 1.183 530 D HN 0.289 nan 8.370 nan 0.000 0.458 531 P HA 0.129 nan 4.420 nan 0.000 0.272 531 P C -0.584 176.455 177.300 -0.436 0.000 1.223 531 P CA -0.169 62.484 63.100 -0.744 0.000 0.784 531 P CB 1.136 31.925 31.700 -1.518 0.000 0.923 532 E N 0.579 120.588 120.200 -0.319 0.000 2.277 532 E HA 0.489 4.804 4.350 -0.058 0.000 0.266 532 E C -0.626 175.677 176.600 -0.497 0.000 0.901 532 E CA -0.999 55.182 56.400 -0.364 0.000 0.782 532 E CB 1.613 31.103 29.700 -0.350 0.000 1.228 532 E HN 0.344 nan 8.360 nan 0.000 0.424 533 L N 2.453 123.281 121.223 -0.659 0.000 2.312 533 L HA 0.487 4.793 4.340 -0.058 0.000 0.281 533 L C -1.034 175.234 176.870 -1.003 0.000 1.070 533 L CA -0.271 54.218 54.840 -0.585 0.000 0.805 533 L CB 0.348 42.186 42.059 -0.367 0.000 1.174 533 L HN 0.434 nan 8.230 nan 0.000 0.434 534 F N 0.819 120.543 119.950 -0.376 0.000 2.591 534 F HA 0.371 4.240 4.527 -1.096 0.000 0.309 534 F C -0.183 175.376 175.800 -0.401 0.000 1.098 534 F CA -0.794 56.840 58.000 -0.611 0.000 0.937 534 F CB 1.934 40.213 39.000 -1.201 0.000 1.250 534 F HN 0.271 nan 8.300 nan 0.000 0.447 535 Q N 2.570 122.297 119.800 -0.122 0.000 2.278 535 Q HA 0.564 4.870 4.340 -0.058 0.000 0.257 535 Q C -0.731 175.419 176.000 0.250 0.000 0.928 535 Q CA -0.308 55.536 55.803 0.067 0.000 0.932 535 Q CB 1.085 29.901 28.738 0.129 0.000 1.221 535 Q HN 0.583 nan 8.270 nan 0.000 0.434 536 I N 6.628 127.373 120.570 0.291 0.000 2.683 536 I HA 0.085 4.221 4.170 -0.058 0.000 0.286 536 I C -1.816 174.441 176.117 0.233 0.000 1.175 536 I CA -1.670 59.825 61.300 0.324 0.000 1.429 536 I CB 0.397 38.496 38.000 0.165 0.000 1.371 536 I HN 0.556 nan 8.210 nan 0.000 0.569 537 P HA -0.033 nan 4.420 nan 0.000 0.258 537 P C -1.993 175.376 177.300 0.115 0.000 1.172 537 P CA -0.666 62.525 63.100 0.152 0.000 0.762 537 P CB 0.007 31.770 31.700 0.105 0.000 0.764 538 P HA -0.223 nan 4.420 nan 0.000 0.216 538 P C 1.329 178.677 177.300 0.080 0.000 1.150 538 P CA 1.455 64.616 63.100 0.101 0.000 0.843 538 P CB -0.194 31.567 31.700 0.101 0.000 0.787 539 E N -0.135 120.106 120.200 0.068 0.000 2.478 539 E HA -0.101 4.214 4.350 -0.058 0.000 0.198 539 E C 1.470 178.097 176.600 0.045 0.000 1.046 539 E CA 0.799 57.230 56.400 0.052 0.000 0.870 539 E CB -0.900 28.826 29.700 0.043 0.000 0.818 539 E HN 0.331 nan 8.360 nan 0.000 0.527 540 L N 0.833 122.085 121.223 0.049 0.000 2.585 540 L HA 0.162 4.467 4.340 -0.058 0.000 0.226 540 L C 0.427 177.326 176.870 0.047 0.000 1.113 540 L CA -0.079 54.785 54.840 0.041 0.000 0.876 540 L CB 0.692 42.768 42.059 0.029 0.000 1.072 540 L HN -0.111 nan 8.230 nan 0.000 0.468 541 V N 2.219 122.166 119.914 0.055 0.000 2.304 541 V HA 0.152 4.238 4.120 -0.058 0.000 0.262 541 V C 0.025 176.161 176.094 0.070 0.000 1.061 541 V CA -0.524 61.810 62.300 0.057 0.000 0.872 541 V CB 1.321 33.177 31.823 0.054 0.000 1.077 541 V HN 0.051 nan 8.190 nan 0.000 0.480 542 L N 5.848 127.115 121.223 0.073 0.000 2.360 542 L HA 0.452 4.758 4.340 -0.058 0.000 0.276 542 L C 0.139 177.054 176.870 0.074 0.000 1.121 542 L CA 0.716 55.590 54.840 0.058 0.000 0.845 542 L CB 0.351 42.437 42.059 0.044 0.000 1.143 542 L HN 0.662 nan 8.230 nan 0.000 0.452 543 E N 3.372 123.596 120.200 0.040 0.000 2.277 543 E HA 0.612 4.927 4.350 -0.058 0.000 0.266 543 E C -1.438 175.119 176.600 -0.072 0.000 0.901 543 E CA -1.035 55.388 56.400 0.038 0.000 0.782 543 E CB 2.511 32.268 29.700 0.096 0.000 1.228 543 E HN 0.382 nan 8.360 nan 0.000 0.424 544 V N 3.208 123.047 119.914 -0.124 0.000 2.407 544 V HA 0.320 4.405 4.120 -0.058 0.000 0.291 544 V C -2.321 173.739 176.094 -0.057 0.000 1.018 544 V CA -1.948 60.223 62.300 -0.214 0.000 0.842 544 V CB 1.448 32.888 31.823 -0.638 0.000 0.996 544 V HN 0.549 nan 8.190 nan 0.000 0.426 545 P HA 0.280 nan 4.420 nan 0.000 0.276 545 P C -0.850 176.502 177.300 0.087 0.000 1.230 545 P CA -0.174 62.938 63.100 0.020 0.000 0.776 545 P CB 0.928 32.638 31.700 0.016 0.000 0.888 546 I N 4.672 125.343 120.570 0.168 0.000 2.304 546 I HA 0.324 4.459 4.170 -0.058 0.000 0.291 546 I C 1.154 177.477 176.117 0.343 0.000 1.018 546 I CA -0.352 61.114 61.300 0.276 0.000 1.260 546 I CB 0.239 38.488 38.000 0.416 0.000 1.390 546 I HN 0.437 nan 8.210 nan 0.000 0.475 547 R N 5.322 125.978 120.500 0.261 0.000 2.888 547 R HA 0.538 4.843 4.340 -0.058 0.000 0.264 547 R C -1.213 175.137 176.300 0.083 0.000 1.045 547 R CA -0.679 55.578 56.100 0.262 0.000 0.962 547 R CB 2.110 32.546 30.300 0.226 0.000 1.210 547 R HN 0.578 nan 8.270 nan 0.000 0.479 548 H N 1.320 120.292 119.070 -0.164 0.000 2.524 548 H HA 0.324 4.845 4.556 -0.058 0.000 0.353 548 H C -1.788 173.220 175.328 -0.534 0.000 1.136 548 H CA -2.042 53.734 56.048 -0.453 0.000 1.193 548 H CB 2.566 31.975 29.762 -0.589 0.000 1.558 548 H HN 0.333 nan 8.280 nan 0.000 0.515 549 P HA -0.033 nan 4.420 nan 0.000 0.223 549 P C 0.508 177.512 177.300 -0.494 0.000 1.151 549 P CA 1.079 63.524 63.100 -1.093 0.000 0.787 549 P CB 0.828 31.720 31.700 -1.346 0.000 0.788 550 K N -1.428 118.788 120.400 -0.307 0.000 2.344 550 K HA 0.174 4.460 4.320 -0.058 0.000 0.200 550 K C 0.611 177.051 176.600 -0.266 0.000 1.132 550 K CA 0.133 56.230 56.287 -0.316 0.000 0.935 550 K CB 0.197 32.392 32.500 -0.509 0.000 1.089 550 K HN 0.113 nan 8.250 nan 0.000 0.496 551 F N 2.764 122.589 119.950 -0.208 0.000 2.368 551 F HA 0.095 4.587 4.527 -0.058 0.000 0.362 551 F C 0.818 176.289 175.800 -0.549 0.000 1.137 551 F CA -0.881 56.733 58.000 -0.644 0.000 1.161 551 F CB 0.788 38.946 39.000 -1.404 0.000 1.265 551 F HN -0.063 nan 8.300 nan 0.000 0.530 552 D N 3.286 123.613 120.400 -0.121 0.000 2.182 552 D HA -0.200 4.406 4.640 -0.058 0.000 0.201 552 D C 2.039 178.362 176.300 0.039 0.000 0.986 552 D CA 1.250 55.245 54.000 -0.009 0.000 0.847 552 D CB -0.072 40.774 40.800 0.077 0.000 0.942 552 D HN 0.693 nan 8.370 nan 0.000 0.467 553 W N -0.340 121.065 121.300 0.174 0.000 2.595 553 W HA -0.007 4.618 4.660 -0.058 0.000 0.257 553 W C 1.659 178.257 176.519 0.131 0.000 1.267 553 W CA -0.367 57.043 57.345 0.108 0.000 1.300 553 W CB -1.299 28.180 29.460 0.031 0.000 1.120 553 W HN -0.131 nan 8.180 nan 0.000 0.618 554 F N 3.835 123.664 119.950 -0.201 0.000 2.161 554 F HA -0.249 4.243 4.527 -0.058 0.000 0.300 554 F C 2.666 178.532 175.800 0.111 0.000 1.089 554 F CA 3.079 61.042 58.000 -0.061 0.000 1.282 554 F CB -0.134 38.718 39.000 -0.247 0.000 1.010 554 F HN -0.141 nan 8.300 nan 0.000 0.485 555 K N -0.669 119.898 120.400 0.277 0.000 2.209 555 K HA -0.185 4.101 4.320 -0.058 0.000 0.204 555 K C 1.231 177.909 176.600 0.129 0.000 1.048 555 K CA 1.810 58.219 56.287 0.204 0.000 0.940 555 K CB -0.582 32.017 32.500 0.166 0.000 0.729 555 K HN 0.174 nan 8.250 nan 0.000 0.451 556 D N 1.390 121.872 120.400 0.137 0.000 2.310 556 D HA -0.061 4.545 4.640 -0.058 0.000 0.212 556 D C 1.749 178.083 176.300 0.057 0.000 0.965 556 D CA 0.695 54.758 54.000 0.105 0.000 0.879 556 D CB -0.060 40.821 40.800 0.134 0.000 0.921 556 D HN 0.268 nan 8.370 nan 0.000 0.510 557 L N -0.167 121.059 121.223 0.005 0.000 2.362 557 L HA 0.031 4.336 4.340 -0.058 0.000 0.219 557 L C 1.565 178.441 176.870 0.009 0.000 1.134 557 L CA 0.608 55.413 54.840 -0.057 0.000 0.807 557 L CB -0.447 41.463 42.059 -0.248 0.000 0.927 557 L HN 0.104 nan 8.230 nan 0.000 0.447 558 G N 0.705 109.532 108.800 0.045 0.000 2.198 558 G HA2 -0.283 3.643 3.960 -0.058 0.000 0.260 558 G HA3 -0.283 3.643 3.960 -0.058 0.000 0.260 558 G C 0.120 175.082 174.900 0.103 0.000 1.025 558 G CA -0.072 45.083 45.100 0.091 0.000 0.769 558 G HN 0.252 nan 8.290 nan 0.000 0.507 559 L N -0.279 120.963 121.223 0.033 0.000 2.350 559 L HA 0.680 4.986 4.340 -0.058 0.000 0.275 559 L C 0.749 177.549 176.870 -0.117 0.000 1.099 559 L CA -0.305 54.508 54.840 -0.045 0.000 0.808 559 L CB 1.257 43.262 42.059 -0.090 0.000 1.149 559 L HN 0.491 nan 8.230 nan 0.000 0.442 560 K N 1.663 121.829 120.400 -0.390 0.000 2.522 560 K HA 0.537 4.822 4.320 -0.058 0.000 0.275 560 K C -1.857 174.796 176.600 0.088 0.000 1.006 560 K CA -1.030 55.149 56.287 -0.180 0.000 0.890 560 K CB 2.526 34.852 32.500 -0.290 0.000 1.475 560 K HN 0.572 nan 8.250 nan 0.000 0.441 561 W N 1.646 122.944 121.300 -0.004 0.000 3.042 561 W HA 0.366 4.995 4.660 -0.052 0.000 0.342 561 W C -1.290 175.308 176.519 0.132 0.000 1.240 561 W CA -0.883 56.509 57.345 0.078 0.000 1.166 561 W CB 1.817 31.200 29.460 -0.128 0.000 1.469 561 W HN 0.700 nan 8.180 nan 0.000 0.579 562 Y N 0.010 120.267 120.300 -0.071 0.000 2.335 562 Y HA 0.583 5.102 4.550 -0.051 0.000 0.323 562 Y C 0.948 177.079 175.900 0.385 0.000 1.224 562 Y CA -0.187 57.934 58.100 0.034 0.000 1.241 562 Y CB 0.413 38.750 38.460 -0.204 0.000 1.235 562 Y HN 0.435 nan 8.280 nan 0.000 0.492 563 G N 1.434 110.496 108.800 0.436 0.000 2.551 563 G HA2 -0.017 3.909 3.960 -0.058 0.000 0.216 563 G HA3 -0.017 3.909 3.960 -0.058 0.000 0.216 563 G C -0.282 174.974 174.900 0.593 0.000 1.137 563 G CA 0.087 45.502 45.100 0.525 0.000 0.798 563 G HN 0.535 nan 8.290 nan 0.000 0.536 564 L N 2.480 124.002 121.223 0.497 0.000 2.277 564 L HA 0.481 4.787 4.340 -0.058 0.000 0.284 564 L C -2.328 174.671 176.870 0.216 0.000 1.028 564 L CA -2.633 52.384 54.840 0.295 0.000 0.835 564 L CB 1.739 43.916 42.059 0.195 0.000 1.215 564 L HN -0.177 nan 8.230 nan 0.000 0.425 565 P HA 0.365 nan 4.420 nan 0.000 0.292 565 P C -1.441 175.762 177.300 -0.161 0.000 1.326 565 P CA -0.335 62.608 63.100 -0.263 0.000 0.787 565 P CB 1.429 32.614 31.700 -0.859 0.000 0.903 566 A N 4.331 127.064 122.820 -0.145 0.000 2.522 566 A HA 0.421 4.706 4.320 -0.058 0.000 0.285 566 A C -0.447 176.915 177.584 -0.370 0.000 1.198 566 A CA -0.650 51.242 52.037 -0.242 0.000 0.742 566 A CB 0.890 19.770 19.000 -0.201 0.000 1.176 566 A HN 0.295 nan 8.150 nan 0.000 0.444 567 V N 2.965 122.498 119.914 -0.636 0.000 2.508 567 V HA 0.278 4.364 4.120 -0.058 0.000 0.281 567 V C 1.216 176.867 176.094 -0.738 0.000 1.041 567 V CA 1.088 62.948 62.300 -0.734 0.000 1.016 567 V CB 1.132 32.317 31.823 -1.062 0.000 0.984 567 V HN 1.099 nan 8.190 nan 0.000 0.478 568 S N 1.910 117.361 115.700 -0.415 0.000 2.666 568 S HA 0.041 4.476 4.470 -0.058 0.000 0.239 568 S C 0.825 175.316 174.600 -0.180 0.000 1.031 568 S CA 0.084 58.120 58.200 -0.274 0.000 1.015 568 S CB -0.391 62.694 63.200 -0.191 0.000 0.981 568 S HN 0.911 nan 8.310 nan 0.000 0.547 569 N N 0.441 119.016 118.700 -0.208 0.000 2.203 569 N HA 0.297 5.002 4.740 -0.058 0.000 0.207 569 N C 0.194 175.588 175.510 -0.193 0.000 1.130 569 N CA -0.450 52.475 53.050 -0.208 0.000 0.861 569 N CB 0.087 38.411 38.487 -0.272 0.000 1.005 569 N HN 0.283 nan 8.380 nan 0.000 0.507 570 M N 1.080 120.636 119.600 -0.075 0.000 2.573 570 M HA 0.363 4.808 4.480 -0.058 0.000 0.309 570 M C -0.801 175.598 176.300 0.164 0.000 1.202 570 M CA -0.938 54.402 55.300 0.067 0.000 0.975 570 M CB 2.385 35.119 32.600 0.224 0.000 1.600 570 M HN 0.079 nan 8.290 nan 0.000 0.479 571 L N 2.366 123.705 121.223 0.194 0.000 2.313 571 L HA 0.533 4.838 4.340 -0.058 0.000 0.283 571 L C -1.452 175.571 176.870 0.256 0.000 1.013 571 L CA -0.950 54.005 54.840 0.191 0.000 0.816 571 L CB 1.284 43.397 42.059 0.090 0.000 1.236 571 L HN 0.568 nan 8.230 nan 0.000 0.419 572 L N 5.087 126.470 121.223 0.267 0.000 2.257 572 L HA 0.429 4.735 4.340 -0.058 0.000 0.290 572 L C -0.397 176.542 176.870 0.115 0.000 1.044 572 L CA 0.260 55.174 54.840 0.123 0.000 0.810 572 L CB 1.200 43.339 42.059 0.134 0.000 1.193 572 L HN 0.692 nan 8.230 nan 0.000 0.425 573 E N 5.902 126.089 120.200 -0.022 0.000 2.134 573 E HA 0.471 4.786 4.350 -0.058 0.000 0.278 573 E C -1.386 175.166 176.600 -0.079 0.000 0.959 573 E CA -0.462 55.926 56.400 -0.020 0.000 0.783 573 E CB 0.885 30.564 29.700 -0.035 0.000 1.095 573 E HN 0.710 nan 8.360 nan 0.000 0.399 574 I N 3.257 123.785 120.570 -0.069 0.000 2.478 574 I HA 0.302 4.437 4.170 -0.058 0.000 0.287 574 I C 0.728 176.626 176.117 -0.365 0.000 1.042 574 I CA -0.659 60.467 61.300 -0.290 0.000 1.067 574 I CB 2.035 39.837 38.000 -0.330 0.000 1.233 574 I HN 0.853 nan 8.210 nan 0.000 0.431 575 G N 4.197 112.737 108.800 -0.434 0.000 2.341 575 G HA2 -0.130 3.795 3.960 -0.058 0.000 0.292 575 G HA3 -0.130 3.795 3.960 -0.058 0.000 0.292 575 G C 1.043 175.990 174.900 0.078 0.000 1.021 575 G CA 0.772 45.812 45.100 -0.100 0.000 0.905 575 G HN 1.576 nan 8.290 nan 0.000 0.508 576 G N -2.035 106.769 108.800 0.008 0.000 2.234 576 G HA2 -0.264 3.662 3.960 -0.058 0.000 0.260 576 G HA3 -0.264 3.662 3.960 -0.058 0.000 0.260 576 G C 0.563 175.436 174.900 -0.045 0.000 0.987 576 G CA 0.675 45.788 45.100 0.020 0.000 0.625 576 G HN 1.328 nan 8.290 nan 0.000 0.532 577 L N 0.432 121.578 121.223 -0.129 0.000 2.418 577 L HA 0.613 4.918 4.340 -0.058 0.000 0.265 577 L C 0.409 177.085 176.870 -0.323 0.000 1.143 577 L CA -0.372 54.286 54.840 -0.303 0.000 0.809 577 L CB 0.982 42.754 42.059 -0.479 0.000 1.124 577 L HN 0.160 nan 8.230 nan 0.000 0.456 578 E N 2.029 121.952 120.200 -0.461 0.000 2.216 578 E HA 0.352 4.668 4.350 -0.058 0.000 0.260 578 E C -1.559 174.778 176.600 -0.439 0.000 0.880 578 E CA -0.366 55.857 56.400 -0.295 0.000 0.765 578 E CB 1.615 31.225 29.700 -0.149 0.000 1.174 578 E HN 0.265 nan 8.360 nan 0.000 0.417 579 F N 1.944 121.882 119.950 -0.019 0.000 2.293 579 F HA 0.111 4.602 4.527 -0.061 0.000 0.370 579 F C 1.442 177.284 175.800 0.070 0.000 1.090 579 F CA -0.499 57.512 58.000 0.018 0.000 1.133 579 F CB 1.176 40.174 39.000 -0.003 0.000 1.360 579 F HN 0.400 nan 8.300 nan 0.000 0.489 580 S N 1.135 116.945 115.700 0.183 0.000 2.522 580 S HA 0.338 4.774 4.470 -0.058 0.000 0.227 580 S C 0.732 175.439 174.600 0.179 0.000 0.986 580 S CA 0.179 58.465 58.200 0.143 0.000 0.929 580 S CB 0.116 63.368 63.200 0.086 0.000 0.769 580 S HN 0.480 nan 8.310 nan 0.000 0.529 581 A N 1.041 124.023 122.820 0.271 0.000 2.410 581 A HA 0.593 4.878 4.320 -0.058 0.000 0.289 581 A C -0.107 177.708 177.584 0.386 0.000 1.200 581 A CA -0.671 51.551 52.037 0.308 0.000 0.751 581 A CB 0.246 19.440 19.000 0.324 0.000 1.161 581 A HN 0.990 nan 8.150 nan 0.000 0.459 582 C N 0.636 120.108 119.300 0.286 0.000 3.327 582 C HA 0.473 4.899 4.460 -0.058 0.000 0.192 582 C C -2.799 172.317 174.990 0.209 0.000 1.603 582 C CA -1.859 57.307 59.018 0.245 0.000 1.222 582 C CB -0.387 27.539 27.740 0.310 0.000 1.981 582 C HN 0.544 nan 8.230 nan 0.000 0.563 583 P HA 0.300 nan 4.420 nan 0.000 0.265 583 P C -0.579 176.721 177.300 0.001 0.000 1.193 583 P CA 1.017 64.054 63.100 -0.105 0.000 0.765 583 P CB 0.332 31.940 31.700 -0.153 0.000 0.823 584 F N -0.395 119.481 119.950 -0.124 0.000 2.613 584 F HA 0.792 5.286 4.527 -0.055 0.000 0.314 584 F C -0.684 175.031 175.800 -0.141 0.000 1.075 584 F CA -1.225 56.717 58.000 -0.096 0.000 0.945 584 F CB 1.559 40.379 39.000 -0.301 0.000 1.310 584 F HN 0.389 nan 8.300 nan 0.000 0.467 585 S N 0.101 115.902 115.700 0.168 0.000 2.556 585 S HA 0.932 5.368 4.470 -0.058 0.000 0.271 585 S C -0.760 173.793 174.600 -0.079 0.000 1.135 585 S CA -0.178 58.045 58.200 0.038 0.000 0.858 585 S CB 1.460 64.770 63.200 0.183 0.000 1.114 585 S HN 1.473 nan 8.310 nan 0.000 0.468 586 G N 0.117 108.820 108.800 -0.163 0.000 3.377 586 G HA2 0.762 4.687 3.960 -0.058 0.000 0.182 586 G HA3 0.762 4.687 3.960 -0.058 0.000 0.182 586 G C -1.427 173.446 174.900 -0.044 0.000 1.166 586 G CA -0.379 44.548 45.100 -0.290 0.000 0.771 586 G HN 1.098 nan 8.290 nan 0.000 0.701 587 W N -1.664 119.632 121.300 -0.007 0.000 3.029 587 W HA 0.799 5.424 4.660 -0.059 0.000 0.339 587 W C -1.541 174.968 176.519 -0.016 0.000 1.198 587 W CA -2.187 55.167 57.345 0.016 0.000 1.148 587 W CB 0.485 30.000 29.460 0.093 0.000 1.451 587 W HN 0.433 nan 8.180 nan 0.000 0.564 588 Y N 2.397 122.880 120.300 0.306 0.000 2.336 588 Y HA 0.272 4.787 4.550 -0.058 0.000 0.331 588 Y C 0.977 176.937 175.900 0.099 0.000 1.211 588 Y CA -0.669 57.484 58.100 0.088 0.000 1.346 588 Y CB 1.283 39.686 38.460 -0.096 0.000 1.271 588 Y HN 0.360 nan 8.280 nan 0.000 0.538 589 M N 2.566 122.307 119.600 0.234 0.000 2.216 589 M HA 0.265 4.710 4.480 -0.058 0.000 0.356 589 M C 1.171 177.469 176.300 -0.002 0.000 1.205 589 M CA 0.132 55.505 55.300 0.122 0.000 1.122 589 M CB 1.088 33.739 32.600 0.085 0.000 1.571 589 M HN 0.925 nan 8.290 nan 0.000 0.464 590 G N 1.306 110.069 108.800 -0.062 0.000 2.469 590 G HA2 -0.265 3.661 3.960 -0.058 0.000 0.219 590 G HA3 -0.265 3.661 3.960 -0.058 0.000 0.219 590 G C 1.196 175.951 174.900 -0.241 0.000 1.150 590 G CA 1.556 46.536 45.100 -0.200 0.000 0.763 590 G HN 0.880 nan 8.290 nan 0.000 0.561 591 T N -0.759 113.690 114.554 -0.175 0.000 2.849 591 T HA -0.063 4.253 4.350 -0.058 0.000 0.270 591 T C 1.919 176.466 174.700 -0.256 0.000 1.066 591 T CA 1.628 63.583 62.100 -0.242 0.000 1.130 591 T CB -0.297 68.386 68.868 -0.308 0.000 0.864 591 T HN 0.512 nan 8.240 nan 0.000 0.481 592 E N 0.829 120.898 120.200 -0.219 0.000 2.085 592 E HA -0.067 4.248 4.350 -0.058 0.000 0.194 592 E C 2.046 178.382 176.600 -0.440 0.000 0.994 592 E CA 1.472 57.750 56.400 -0.204 0.000 0.801 592 E CB -0.296 29.423 29.700 0.033 0.000 0.743 592 E HN 0.619 nan 8.360 nan 0.000 0.453 593 I N -0.062 120.079 120.570 -0.714 0.000 2.385 593 I HA -0.038 4.097 4.170 -0.058 0.000 0.244 593 I C 2.554 178.118 176.117 -0.921 0.000 1.089 593 I CA 0.883 61.476 61.300 -1.178 0.000 1.410 593 I CB -0.371 36.767 38.000 -1.437 0.000 1.117 593 I HN 0.079 nan 8.210 nan 0.000 0.429 594 G N 0.320 108.799 108.800 -0.534 0.000 2.443 594 G HA2 -0.080 3.845 3.960 -0.058 0.000 0.219 594 G HA3 -0.080 3.845 3.960 -0.058 0.000 0.219 594 G C 1.516 176.358 174.900 -0.097 0.000 1.131 594 G CA 0.887 45.870 45.100 -0.195 0.000 0.775 594 G HN 0.227 nan 8.290 nan 0.000 0.547 595 V N -0.395 119.412 119.914 -0.180 0.000 2.599 595 V HA 0.157 4.243 4.120 -0.058 0.000 0.237 595 V C 2.477 178.502 176.094 -0.116 0.000 1.081 595 V CA 1.061 63.287 62.300 -0.124 0.000 1.107 595 V CB -0.253 31.471 31.823 -0.167 0.000 0.808 595 V HN 0.266 nan 8.190 nan 0.000 0.486 596 R N 0.549 120.946 120.500 -0.172 0.000 2.064 596 R HA -0.158 4.147 4.340 -0.058 0.000 0.228 596 R C 2.038 178.278 176.300 -0.099 0.000 1.144 596 R CA 2.264 58.283 56.100 -0.135 0.000 0.932 596 R CB -0.406 29.802 30.300 -0.153 0.000 0.833 596 R HN 0.467 nan 8.270 nan 0.000 0.429 597 D N -0.565 119.691 120.400 -0.239 0.000 2.144 597 D HA -0.154 4.452 4.640 -0.058 0.000 0.200 597 D C 1.825 178.138 176.300 0.021 0.000 0.978 597 D CA 1.328 55.198 54.000 -0.216 0.000 0.833 597 D CB -0.235 40.084 40.800 -0.801 0.000 0.961 597 D HN 0.447 nan 8.370 nan 0.000 0.470 598 Y N -0.441 119.760 120.300 -0.164 0.000 2.365 598 Y HA -0.028 4.487 4.550 -0.058 0.000 0.293 598 Y C 2.205 178.148 175.900 0.072 0.000 1.119 598 Y CA 0.201 58.292 58.100 -0.014 0.000 1.203 598 Y CB 0.405 38.825 38.460 -0.066 0.000 1.026 598 Y HN 0.023 nan 8.280 nan 0.000 0.549 599 C N -0.983 118.424 119.300 0.177 0.000 3.230 599 C HA 0.153 4.578 4.460 -0.058 0.000 0.300 599 C C 0.184 175.219 174.990 0.074 0.000 1.292 599 C CA -0.702 58.387 59.018 0.118 0.000 1.707 599 C CB -0.572 27.215 27.740 0.078 0.000 2.181 599 C HN 0.234 nan 8.230 nan 0.000 0.655 600 D N 1.883 122.319 120.400 0.060 0.000 2.525 600 D HA -0.037 4.569 4.640 -0.058 0.000 0.235 600 D C 0.933 177.272 176.300 0.065 0.000 1.137 600 D CA 0.601 54.626 54.000 0.042 0.000 0.868 600 D CB 0.355 41.175 40.800 0.033 0.000 1.180 600 D HN 0.218 nan 8.370 nan 0.000 0.465 601 N N 0.726 119.453 118.700 0.044 0.000 2.205 601 N HA -0.183 4.522 4.740 -0.058 0.000 0.186 601 N C 1.161 176.699 175.510 0.048 0.000 1.015 601 N CA 1.427 54.505 53.050 0.047 0.000 0.862 601 N CB 0.123 38.630 38.487 0.034 0.000 0.986 601 N HN 0.288 nan 8.380 nan 0.000 0.429 602 S N -1.274 114.453 115.700 0.045 0.000 2.631 602 S HA 0.266 4.701 4.470 -0.058 0.000 0.217 602 S C 0.954 175.584 174.600 0.051 0.000 0.958 602 S CA -0.392 57.834 58.200 0.042 0.000 0.920 602 S CB 0.323 63.547 63.200 0.041 0.000 0.776 602 S HN 0.060 nan 8.310 nan 0.000 0.517 603 R N 0.237 120.783 120.500 0.077 0.000 3.006 603 R HA 0.414 4.719 4.340 -0.058 0.000 0.150 603 R C 0.761 177.116 176.300 0.091 0.000 1.285 603 R CA -0.581 55.590 56.100 0.119 0.000 0.813 603 R CB -1.062 29.367 30.300 0.215 0.000 1.582 603 R HN 0.273 nan 8.270 nan 0.000 0.441 604 Y N 1.628 122.050 120.300 0.203 0.000 2.439 604 Y HA -0.018 4.497 4.550 -0.059 0.000 0.292 604 Y C 0.714 176.687 175.900 0.122 0.000 1.130 604 Y CA 1.251 59.467 58.100 0.194 0.000 1.254 604 Y CB -0.202 38.449 38.460 0.318 0.000 1.000 604 Y HN 0.551 nan 8.280 nan 0.000 0.554 605 N N 0.958 119.799 118.700 0.236 0.000 2.714 605 N HA -0.220 4.485 4.740 -0.058 0.000 0.253 605 N C 0.464 176.055 175.510 0.135 0.000 1.024 605 N CA 0.374 53.512 53.050 0.147 0.000 0.726 605 N CB -1.032 37.512 38.487 0.096 0.000 0.908 605 N HN 0.634 nan 8.380 nan 0.000 0.542 606 I N -2.698 117.958 120.570 0.143 0.000 3.883 606 I HA 0.071 4.207 4.170 -0.058 0.000 0.326 606 I C 1.758 177.938 176.117 0.105 0.000 1.283 606 I CA -0.379 60.978 61.300 0.094 0.000 1.161 606 I CB -0.032 37.980 38.000 0.020 0.000 1.012 606 I HN 0.196 nan 8.210 nan 0.000 0.421 607 L N 1.316 122.623 121.223 0.140 0.000 1.990 607 L HA -0.199 4.107 4.340 -0.058 0.000 0.213 607 L C 2.719 179.739 176.870 0.250 0.000 1.072 607 L CA 1.914 56.867 54.840 0.190 0.000 0.755 607 L CB -0.538 41.620 42.059 0.165 0.000 0.889 607 L HN 0.356 nan 8.230 nan 0.000 0.432 608 E N -0.173 120.164 120.200 0.228 0.000 2.085 608 E HA -0.265 4.051 4.350 -0.058 0.000 0.194 608 E C 2.021 178.632 176.600 0.018 0.000 0.994 608 E CA 1.570 58.058 56.400 0.146 0.000 0.801 608 E CB -0.147 29.606 29.700 0.088 0.000 0.743 608 E HN 0.598 nan 8.360 nan 0.000 0.453 609 E N 0.462 120.667 120.200 0.008 0.000 2.077 609 E HA -0.154 4.161 4.350 -0.058 0.000 0.193 609 E C 2.258 178.803 176.600 -0.092 0.000 0.989 609 E CA 1.202 57.568 56.400 -0.058 0.000 0.800 609 E CB -0.011 29.658 29.700 -0.051 0.000 0.746 609 E HN 0.063 nan 8.360 nan 0.000 0.452 610 V N 1.463 121.374 119.914 -0.006 0.000 2.307 610 V HA -0.240 3.845 4.120 -0.058 0.000 0.245 610 V C 2.379 178.472 176.094 -0.001 0.000 1.045 610 V CA 1.767 64.097 62.300 0.050 0.000 1.024 610 V CB -0.785 31.168 31.823 0.216 0.000 0.651 610 V HN 0.321 nan 8.190 nan 0.000 0.449 611 A N -0.280 122.582 122.820 0.069 0.000 1.908 611 A HA -0.281 4.005 4.320 -0.058 0.000 0.218 611 A C 2.301 179.792 177.584 -0.156 0.000 1.181 611 A CA 2.193 54.258 52.037 0.047 0.000 0.627 611 A CB -0.493 18.624 19.000 0.196 0.000 0.818 611 A HN 0.541 nan 8.150 nan 0.000 0.445 612 K N -0.482 119.789 120.400 -0.215 0.000 2.032 612 K HA -0.128 4.158 4.320 -0.058 0.000 0.209 612 K C 1.980 178.351 176.600 -0.381 0.000 1.048 612 K CA 1.437 57.557 56.287 -0.279 0.000 0.927 612 K CB -0.116 32.239 32.500 -0.242 0.000 0.712 612 K HN 0.222 nan 8.250 nan 0.000 0.441 613 K N 0.334 120.409 120.400 -0.543 0.000 2.211 613 K HA -0.038 4.247 4.320 -0.058 0.000 0.203 613 K C 1.820 177.787 176.600 -1.055 0.000 1.050 613 K CA 1.085 56.770 56.287 -1.005 0.000 0.945 613 K CB 0.012 31.547 32.500 -1.609 0.000 0.732 613 K HN 0.267 nan 8.250 nan 0.000 0.451 614 M N -0.007 119.227 119.600 -0.610 0.000 2.595 614 M HA -0.063 4.382 4.480 -0.058 0.000 0.248 614 M C -0.260 175.904 176.300 -0.227 0.000 1.119 614 M CA 0.303 55.400 55.300 -0.338 0.000 1.079 614 M CB -0.162 32.361 32.600 -0.130 0.000 1.472 614 M HN 0.017 nan 8.290 nan 0.000 0.501 615 D N 1.719 121.968 120.400 -0.252 0.000 2.689 615 D HA -0.156 4.449 4.640 -0.058 0.000 0.237 615 D C -0.905 175.324 176.300 -0.118 0.000 1.148 615 D CA 0.432 54.323 54.000 -0.181 0.000 0.656 615 D CB -0.838 39.869 40.800 -0.154 0.000 1.050 615 D HN 0.292 nan 8.370 nan 0.000 0.426 616 L N -0.030 121.126 121.223 -0.111 0.000 2.439 616 L HA 0.321 4.626 4.340 -0.058 0.000 0.261 616 L C 0.988 177.786 176.870 -0.121 0.000 1.153 616 L CA -0.757 54.052 54.840 -0.051 0.000 0.808 616 L CB 0.561 42.652 42.059 0.053 0.000 1.126 616 L HN 0.043 nan 8.230 nan 0.000 0.460 617 D N 2.058 122.421 120.400 -0.062 0.000 2.348 617 D HA 0.097 4.702 4.640 -0.058 0.000 0.259 617 D C 0.407 176.586 176.300 -0.203 0.000 1.296 617 D CA 0.391 54.334 54.000 -0.095 0.000 0.931 617 D CB 0.750 41.542 40.800 -0.013 0.000 1.067 617 D HN 0.363 nan 8.370 nan 0.000 0.503 618 M N 2.741 122.076 119.600 -0.441 0.000 2.431 618 M HA 0.154 4.599 4.480 -0.058 0.000 0.237 618 M C 1.596 177.655 176.300 -0.402 0.000 1.130 618 M CA -0.072 54.666 55.300 -0.937 0.000 1.002 618 M CB 0.489 32.382 32.600 -1.178 0.000 1.524 618 M HN 0.208 nan 8.290 nan 0.000 0.482 619 R N 1.472 121.877 120.500 -0.157 0.000 2.193 619 R HA 0.011 4.316 4.340 -0.058 0.000 0.213 619 R C 0.028 176.363 176.300 0.058 0.000 1.055 619 R CA 0.792 56.865 56.100 -0.045 0.000 0.995 619 R CB 0.121 30.398 30.300 -0.039 0.000 0.893 619 R HN 0.340 nan 8.270 nan 0.000 0.459 620 K N -0.676 119.804 120.400 0.133 0.000 2.427 620 K HA 0.248 4.534 4.320 -0.058 0.000 0.252 620 K C 0.359 177.125 176.600 0.276 0.000 0.931 620 K CA -0.534 55.852 56.287 0.165 0.000 0.793 620 K CB 1.891 34.454 32.500 0.106 0.000 1.211 620 K HN -0.190 nan 8.250 nan 0.000 0.426 621 T N -2.004 112.668 114.554 0.196 0.000 2.867 621 T HA -0.191 4.125 4.350 -0.058 0.000 0.268 621 T C 1.805 176.536 174.700 0.053 0.000 1.057 621 T CA 1.521 63.687 62.100 0.110 0.000 1.136 621 T CB -0.455 68.428 68.868 0.025 0.000 0.874 621 T HN 0.634 nan 8.240 nan 0.000 0.466 622 S N 2.090 117.833 115.700 0.071 0.000 2.555 622 S HA -0.046 4.389 4.470 -0.058 0.000 0.230 622 S C 2.116 176.756 174.600 0.066 0.000 0.978 622 S CA 0.736 58.965 58.200 0.048 0.000 0.934 622 S CB -0.846 62.379 63.200 0.042 0.000 0.766 622 S HN 0.751 nan 8.310 nan 0.000 0.533 623 S N 1.951 117.723 115.700 0.121 0.000 2.515 623 S HA 0.129 4.564 4.470 -0.058 0.000 0.231 623 S C 1.025 175.698 174.600 0.122 0.000 0.987 623 S CA 0.411 58.695 58.200 0.139 0.000 0.936 623 S CB -1.070 62.252 63.200 0.203 0.000 0.766 623 S HN 0.674 nan 8.310 nan 0.000 0.528 624 L N 0.489 121.745 121.223 0.056 0.000 3.843 624 L HA -0.184 4.121 4.340 -0.058 0.000 0.411 624 L C 1.666 178.535 176.870 -0.001 0.000 1.205 624 L CA 0.743 55.565 54.840 -0.031 0.000 0.945 624 L CB -2.635 39.420 42.059 -0.007 0.000 1.929 624 L HN 0.747 nan 8.230 nan 0.000 0.934 625 W N 0.120 121.434 121.300 0.022 0.000 2.363 625 W HA -0.168 4.458 4.660 -0.058 0.000 0.296 625 W C 1.747 178.285 176.519 0.032 0.000 1.212 625 W CA 1.358 58.717 57.345 0.023 0.000 1.260 625 W CB -0.677 28.789 29.460 0.009 0.000 1.131 625 W HN 0.267 nan 8.180 nan 0.000 0.530 626 K N 1.012 120.966 120.400 -0.742 0.000 2.057 626 K HA -0.165 4.120 4.320 -0.058 0.000 0.207 626 K C 1.543 178.022 176.600 -0.202 0.000 1.049 626 K CA 2.388 58.299 56.287 -0.627 0.000 0.931 626 K CB -0.304 31.670 32.500 -0.876 0.000 0.714 626 K HN 0.053 nan 8.250 nan 0.000 0.440 627 D N 0.434 120.735 120.400 -0.165 0.000 2.117 627 D HA -0.137 4.468 4.640 -0.058 0.000 0.198 627 D C 1.951 178.266 176.300 0.024 0.000 0.982 627 D CA 0.964 54.928 54.000 -0.060 0.000 0.828 627 D CB 0.020 40.788 40.800 -0.054 0.000 0.967 627 D HN 0.192 nan 8.370 nan 0.000 0.464 628 Q N 0.298 120.137 119.800 0.065 0.000 2.050 628 Q HA -0.115 4.190 4.340 -0.058 0.000 0.202 628 Q C 2.328 178.430 176.000 0.171 0.000 0.980 628 Q CA 1.418 57.298 55.803 0.128 0.000 0.840 628 Q CB -0.224 28.607 28.738 0.155 0.000 0.898 628 Q HN 0.317 nan 8.270 nan 0.000 0.424 629 A N 0.849 123.782 122.820 0.189 0.000 1.930 629 A HA -0.163 4.122 4.320 -0.058 0.000 0.217 629 A C 2.058 179.766 177.584 0.205 0.000 1.175 629 A CA 0.990 53.167 52.037 0.234 0.000 0.627 629 A CB -0.574 18.587 19.000 0.268 0.000 0.815 629 A HN 0.324 nan 8.150 nan 0.000 0.443 630 L N 0.022 121.321 121.223 0.126 0.000 2.012 630 L HA -0.143 4.162 4.340 -0.058 0.000 0.210 630 L C 2.409 179.342 176.870 0.105 0.000 1.073 630 L CA 2.021 56.917 54.840 0.092 0.000 0.748 630 L CB -0.515 41.556 42.059 0.020 0.000 0.891 630 L HN 0.167 nan 8.230 nan 0.000 0.431 631 V N -0.190 119.789 119.914 0.108 0.000 2.343 631 V HA -0.237 3.849 4.120 -0.058 0.000 0.247 631 V C 2.617 178.801 176.094 0.150 0.000 1.051 631 V CA 1.825 64.193 62.300 0.114 0.000 1.036 631 V CB -0.741 31.149 31.823 0.111 0.000 0.654 631 V HN 0.472 nan 8.190 nan 0.000 0.451 632 E N -0.013 120.319 120.200 0.221 0.000 2.106 632 E HA -0.136 4.180 4.350 -0.058 0.000 0.192 632 E C 2.159 178.903 176.600 0.239 0.000 0.984 632 E CA 1.195 57.777 56.400 0.304 0.000 0.806 632 E CB -0.309 29.650 29.700 0.432 0.000 0.750 632 E HN 0.585 nan 8.360 nan 0.000 0.458 633 I N 1.809 122.539 120.570 0.267 0.000 2.208 633 I HA -0.274 3.861 4.170 -0.058 0.000 0.245 633 I C 2.112 178.309 176.117 0.134 0.000 1.097 633 I CA 0.974 62.442 61.300 0.280 0.000 1.363 633 I CB -0.310 37.899 38.000 0.348 0.000 1.051 633 I HN 0.064 nan 8.210 nan 0.000 0.413 634 N N 0.740 119.495 118.700 0.091 0.000 2.270 634 N HA -0.068 4.637 4.740 -0.058 0.000 0.181 634 N C 2.006 177.519 175.510 0.005 0.000 1.016 634 N CA 1.194 54.262 53.050 0.029 0.000 0.870 634 N CB -0.000 38.497 38.487 0.017 0.000 0.979 634 N HN 0.354 nan 8.380 nan 0.000 0.431 635 I N 1.432 121.998 120.570 -0.007 0.000 2.226 635 I HA -0.251 3.885 4.170 -0.058 0.000 0.245 635 I C 2.428 178.431 176.117 -0.190 0.000 1.100 635 I CA 0.959 62.196 61.300 -0.105 0.000 1.374 635 I CB -0.193 37.707 38.000 -0.168 0.000 1.057 635 I HN 0.063 nan 8.210 nan 0.000 0.413 636 A N 0.087 122.760 122.820 -0.244 0.000 1.898 636 A HA -0.133 4.152 4.320 -0.058 0.000 0.216 636 A C 2.418 179.983 177.584 -0.031 0.000 1.181 636 A CA 1.510 53.370 52.037 -0.294 0.000 0.620 636 A CB -0.902 17.652 19.000 -0.743 0.000 0.819 636 A HN 0.230 nan 8.150 nan 0.000 0.442 637 V N 0.131 120.053 119.914 0.014 0.000 2.287 637 V HA -0.285 3.801 4.120 -0.058 0.000 0.248 637 V C 2.595 178.722 176.094 0.054 0.000 1.053 637 V CA 2.136 64.470 62.300 0.055 0.000 1.027 637 V CB -0.769 31.002 31.823 -0.087 0.000 0.646 637 V HN 0.576 nan 8.190 nan 0.000 0.447 638 L N -1.438 119.784 121.223 -0.001 0.000 2.017 638 L HA -0.210 4.095 4.340 -0.058 0.000 0.208 638 L C 2.495 179.415 176.870 0.082 0.000 1.073 638 L CA 2.071 56.921 54.840 0.017 0.000 0.745 638 L CB -0.744 41.318 42.059 0.005 0.000 0.894 638 L HN 0.418 nan 8.230 nan 0.000 0.432 639 Y N 0.524 120.785 120.300 -0.065 0.000 2.165 639 Y HA -0.293 4.222 4.550 -0.057 0.000 0.286 639 Y C 2.720 178.613 175.900 -0.013 0.000 1.155 639 Y CA 1.822 59.874 58.100 -0.080 0.000 1.164 639 Y CB -0.233 38.110 38.460 -0.194 0.000 0.978 639 Y HN 0.082 nan 8.280 nan 0.000 0.513 640 S N 0.047 115.740 115.700 -0.012 0.000 2.355 640 S HA -0.145 4.290 4.470 -0.058 0.000 0.222 640 S C 1.761 176.336 174.600 -0.041 0.000 1.031 640 S CA 1.399 59.564 58.200 -0.058 0.000 0.993 640 S CB -0.745 62.526 63.200 0.118 0.000 0.859 640 S HN 0.433 nan 8.310 nan 0.000 0.453 641 F N 2.103 121.999 119.950 -0.090 0.000 2.102 641 F HA -0.128 4.364 4.527 -0.058 0.000 0.298 641 F C 2.695 178.436 175.800 -0.098 0.000 1.105 641 F CA 1.236 59.201 58.000 -0.060 0.000 1.239 641 F CB -0.722 38.268 39.000 -0.018 0.000 0.991 641 F HN 0.218 nan 8.300 nan 0.000 0.474 642 Q N -0.651 119.184 119.800 0.059 0.000 2.084 642 Q HA -0.167 4.138 4.340 -0.058 0.000 0.202 642 Q C 2.329 178.245 176.000 -0.138 0.000 0.978 642 Q CA 1.861 57.639 55.803 -0.042 0.000 0.844 642 Q CB -0.407 28.303 28.738 -0.046 0.000 0.898 642 Q HN 0.272 nan 8.270 nan 0.000 0.426 643 S N 1.002 116.538 115.700 -0.273 0.000 2.402 643 S HA -0.107 4.328 4.470 -0.058 0.000 0.229 643 S C 0.830 175.313 174.600 -0.195 0.000 1.021 643 S CA 1.136 59.148 58.200 -0.313 0.000 0.974 643 S CB -0.036 62.835 63.200 -0.549 0.000 0.800 643 S HN 0.315 nan 8.310 nan 0.000 0.484 644 D N 0.411 120.707 120.400 -0.173 0.000 2.328 644 D HA 0.201 4.807 4.640 -0.058 0.000 0.221 644 D C 0.022 176.255 176.300 -0.111 0.000 1.072 644 D CA 0.107 54.021 54.000 -0.142 0.000 0.850 644 D CB -0.011 40.683 40.800 -0.177 0.000 0.922 644 D HN 0.077 nan 8.370 nan 0.000 0.516 645 K N -0.493 119.852 120.400 -0.092 0.000 3.148 645 K HA -0.133 4.152 4.320 -0.058 0.000 0.267 645 K C -1.028 175.542 176.600 -0.049 0.000 0.996 645 K CA 0.216 56.464 56.287 -0.065 0.000 0.737 645 K CB -1.429 31.033 32.500 -0.062 0.000 1.308 645 K HN 0.003 nan 8.250 nan 0.000 0.470 646 V N 1.046 120.944 119.914 -0.026 0.000 2.417 646 V HA 0.232 4.317 4.120 -0.058 0.000 0.291 646 V C 0.681 176.863 176.094 0.147 0.000 1.024 646 V CA -0.832 61.487 62.300 0.033 0.000 0.861 646 V CB 1.946 33.722 31.823 -0.079 0.000 0.985 646 V HN 0.306 nan 8.190 nan 0.000 0.436 647 T N 6.474 121.073 114.554 0.076 0.000 2.908 647 T HA 0.388 4.704 4.350 -0.058 0.000 0.301 647 T C -0.240 174.528 174.700 0.113 0.000 1.019 647 T CA 0.878 62.950 62.100 -0.047 0.000 1.152 647 T CB 0.122 68.814 68.868 -0.293 0.000 0.966 647 T HN 0.570 nan 8.240 nan 0.000 0.540 648 I N 2.364 122.945 120.570 0.018 0.000 2.908 648 I HA 0.615 4.751 4.170 -0.058 0.000 0.300 648 I C -1.510 174.637 176.117 0.050 0.000 1.385 648 I CA -0.981 60.369 61.300 0.082 0.000 1.004 648 I CB 1.998 39.989 38.000 -0.014 0.000 1.309 648 I HN 0.437 nan 8.210 nan 0.000 0.449 649 V N 5.189 125.193 119.914 0.150 0.000 2.588 649 V HA 0.474 4.560 4.120 -0.058 0.000 0.304 649 V C -1.062 175.091 176.094 0.098 0.000 1.042 649 V CA -0.302 62.083 62.300 0.141 0.000 0.877 649 V CB 2.129 34.116 31.823 0.273 0.000 0.996 649 V HN 0.873 nan 8.190 nan 0.000 0.425 650 D N 4.090 124.527 120.400 0.063 0.000 2.358 650 D HA 0.148 4.753 4.640 -0.058 0.000 0.244 650 D C 1.267 177.581 176.300 0.023 0.000 1.163 650 D CA 0.234 54.262 54.000 0.045 0.000 0.945 650 D CB 0.462 41.265 40.800 0.006 0.000 1.152 650 D HN 0.733 nan 8.370 nan 0.000 0.451 651 H N -0.071 118.941 119.070 -0.097 0.000 2.491 651 H HA -0.122 4.399 4.556 -0.058 0.000 0.290 651 H C 0.994 176.213 175.328 -0.180 0.000 1.050 651 H CA 1.239 57.187 56.048 -0.168 0.000 1.309 651 H CB -0.553 29.057 29.762 -0.254 0.000 1.392 651 H HN 0.525 nan 8.280 nan 0.000 0.554 652 H N 1.141 120.045 119.070 -0.277 0.000 2.307 652 H HA 0.011 4.533 4.556 -0.057 0.000 0.303 652 H C 2.355 177.669 175.328 -0.024 0.000 1.073 652 H CA 1.357 57.320 56.048 -0.141 0.000 1.338 652 H CB 0.008 29.652 29.762 -0.197 0.000 1.389 652 H HN 0.320 nan 8.280 nan 0.000 0.503 653 S N 0.818 116.579 115.700 0.101 0.000 2.356 653 S HA -0.131 4.304 4.470 -0.058 0.000 0.223 653 S C 2.481 177.154 174.600 0.122 0.000 1.032 653 S CA 1.004 59.263 58.200 0.099 0.000 1.005 653 S CB -0.320 62.929 63.200 0.081 0.000 0.867 653 S HN 0.530 nan 8.310 nan 0.000 0.449 654 A N 1.636 124.530 122.820 0.123 0.000 1.902 654 A HA -0.140 4.146 4.320 -0.058 0.000 0.217 654 A C 2.460 180.147 177.584 0.172 0.000 1.181 654 A CA 2.221 54.350 52.037 0.154 0.000 0.623 654 A CB -1.450 17.631 19.000 0.136 0.000 0.818 654 A HN 0.649 nan 8.150 nan 0.000 0.443 655 T N -2.197 112.441 114.554 0.141 0.000 2.857 655 T HA -0.130 4.186 4.350 -0.058 0.000 0.266 655 T C 1.757 176.588 174.700 0.219 0.000 1.048 655 T CA 1.387 63.593 62.100 0.178 0.000 1.139 655 T CB -0.351 68.588 68.868 0.119 0.000 0.874 655 T HN 0.602 nan 8.240 nan 0.000 0.455 656 E N 1.182 121.484 120.200 0.169 0.000 2.058 656 E HA -0.164 4.152 4.350 -0.058 0.000 0.194 656 E C 2.348 179.040 176.600 0.153 0.000 0.997 656 E CA 1.439 57.928 56.400 0.148 0.000 0.801 656 E CB -0.270 29.499 29.700 0.115 0.000 0.746 656 E HN 0.540 nan 8.360 nan 0.000 0.450 657 S N 0.142 115.943 115.700 0.168 0.000 2.368 657 S HA -0.155 4.281 4.470 -0.058 0.000 0.225 657 S C 1.499 176.225 174.600 0.210 0.000 1.030 657 S CA 1.155 59.457 58.200 0.169 0.000 0.999 657 S CB -0.449 62.855 63.200 0.173 0.000 0.844 657 S HN 0.382 nan 8.310 nan 0.000 0.459 658 F N 2.337 122.360 119.950 0.123 0.000 2.134 658 F HA -0.092 4.400 4.527 -0.058 0.000 0.299 658 F C 1.861 177.763 175.800 0.171 0.000 1.097 658 F CA 1.004 59.097 58.000 0.155 0.000 1.264 658 F CB -0.272 38.801 39.000 0.121 0.000 1.001 658 F HN 0.090 nan 8.300 nan 0.000 0.479 659 I N 0.813 121.451 120.570 0.114 0.000 2.208 659 I HA -0.307 3.828 4.170 -0.058 0.000 0.245 659 I C 2.465 178.557 176.117 -0.043 0.000 1.097 659 I CA 1.513 62.822 61.300 0.015 0.000 1.363 659 I CB -1.329 36.738 38.000 0.113 0.000 1.051 659 I HN 0.239 nan 8.210 nan 0.000 0.413 660 K N 0.126 120.537 120.400 0.018 0.000 2.026 660 K HA -0.272 4.013 4.320 -0.058 0.000 0.208 660 K C 2.325 178.923 176.600 -0.003 0.000 1.048 660 K CA 1.777 58.075 56.287 0.017 0.000 0.929 660 K CB -0.280 32.252 32.500 0.052 0.000 0.713 660 K HN 0.302 nan 8.250 nan 0.000 0.439 661 H N 0.849 119.855 119.070 -0.107 0.000 2.319 661 H HA -0.152 4.370 4.556 -0.057 0.000 0.299 661 H C 2.140 177.345 175.328 -0.206 0.000 1.092 661 H CA 2.517 58.483 56.048 -0.138 0.000 1.302 661 H CB -0.230 29.444 29.762 -0.146 0.000 1.373 661 H HN 0.223 nan 8.280 nan 0.000 0.497 662 M N 0.144 119.457 119.600 -0.479 0.000 2.108 662 M HA -0.184 4.261 4.480 -0.058 0.000 0.261 662 M C 1.931 178.174 176.300 -0.095 0.000 1.066 662 M CA 2.180 57.239 55.300 -0.402 0.000 1.107 662 M CB -0.051 32.311 32.600 -0.396 0.000 1.356 662 M HN 0.434 nan 8.290 nan 0.000 0.406 663 E N 0.284 120.433 120.200 -0.085 0.000 2.085 663 E HA -0.207 4.108 4.350 -0.058 0.000 0.194 663 E C 1.708 178.301 176.600 -0.012 0.000 0.994 663 E CA 1.424 57.810 56.400 -0.023 0.000 0.801 663 E CB -0.231 29.447 29.700 -0.038 0.000 0.743 663 E HN 0.606 nan 8.360 nan 0.000 0.453 664 N N 0.900 119.557 118.700 -0.072 0.000 2.084 664 N HA -0.161 4.545 4.740 -0.058 0.000 0.190 664 N C 1.655 177.111 175.510 -0.089 0.000 1.030 664 N CA 0.961 53.974 53.050 -0.061 0.000 0.849 664 N CB -0.184 38.276 38.487 -0.044 0.000 1.012 664 N HN 0.184 nan 8.380 nan 0.000 0.423 665 E N 0.229 120.300 120.200 -0.216 0.000 2.077 665 E HA -0.133 4.182 4.350 -0.058 0.000 0.193 665 E C 1.970 178.466 176.600 -0.173 0.000 0.989 665 E CA 0.749 56.995 56.400 -0.257 0.000 0.800 665 E CB -0.460 28.962 29.700 -0.463 0.000 0.746 665 E HN 0.493 nan 8.360 nan 0.000 0.452 666 Y N 1.435 121.659 120.300 -0.126 0.000 2.181 666 Y HA -0.225 4.291 4.550 -0.057 0.000 0.288 666 Y C 2.687 178.562 175.900 -0.042 0.000 1.146 666 Y CA 2.122 60.187 58.100 -0.059 0.000 1.164 666 Y CB -0.188 38.244 38.460 -0.047 0.000 0.982 666 Y HN 0.104 nan 8.280 nan 0.000 0.515 667 R N -1.307 119.250 120.500 0.095 0.000 2.090 667 R HA -0.066 4.239 4.340 -0.058 0.000 0.228 667 R C 1.727 178.037 176.300 0.015 0.000 1.110 667 R CA 1.855 57.984 56.100 0.048 0.000 0.973 667 R CB -1.131 29.187 30.300 0.029 0.000 0.869 667 R HN 0.261 nan 8.270 nan 0.000 0.440 668 C N -0.529 118.769 119.300 -0.005 0.000 2.674 668 C HA 0.352 4.777 4.460 -0.058 0.000 0.276 668 C C 2.324 177.300 174.990 -0.023 0.000 1.300 668 C CA -0.142 58.872 59.018 -0.007 0.000 1.732 668 C CB -0.396 27.348 27.740 0.007 0.000 2.076 668 C HN 0.549 nan 8.230 nan 0.000 0.548 669 R N -0.218 120.247 120.500 -0.058 0.000 2.469 669 R HA 0.255 4.560 4.340 -0.058 0.000 0.250 669 R C 1.414 177.656 176.300 -0.095 0.000 0.909 669 R CA 0.914 56.966 56.100 -0.081 0.000 1.050 669 R CB 0.436 30.660 30.300 -0.126 0.000 1.256 669 R HN 0.421 nan 8.270 nan 0.000 0.550 670 G N -0.109 108.634 108.800 -0.096 0.000 2.157 670 G HA2 -0.175 3.751 3.960 -0.058 0.000 0.248 670 G HA3 -0.175 3.751 3.960 -0.058 0.000 0.248 670 G C 0.149 174.903 174.900 -0.244 0.000 0.979 670 G CA 0.092 45.142 45.100 -0.083 0.000 0.650 670 G HN 0.803 nan 8.290 nan 0.000 0.529 671 G N -2.402 106.086 108.800 -0.519 0.000 2.320 671 G HA2 0.534 4.459 3.960 -0.058 0.000 0.297 671 G HA3 0.534 4.459 3.960 -0.058 0.000 0.297 671 G C -0.959 173.531 174.900 -0.683 0.000 1.344 671 G CA 0.362 44.862 45.100 -1.000 0.000 0.851 671 G HN 1.801 nan 8.290 nan 0.000 0.567 672 C N 2.306 121.282 119.300 -0.540 0.000 2.892 672 C HA 0.661 5.086 4.460 -0.058 0.000 0.360 672 C C -2.496 172.398 174.990 -0.160 0.000 1.054 672 C CA -1.212 57.648 59.018 -0.264 0.000 1.326 672 C CB 0.706 28.316 27.740 -0.218 0.000 1.806 672 C HN 0.674 nan 8.230 nan 0.000 0.490 673 P HA 0.407 nan 4.420 nan 0.000 0.267 673 P C -0.607 176.591 177.300 -0.171 0.000 1.205 673 P CA 0.591 63.326 63.100 -0.608 0.000 0.765 673 P CB 1.117 32.221 31.700 -0.994 0.000 0.828 674 A N 2.309 125.101 122.820 -0.047 0.000 2.488 674 A HA 0.430 4.716 4.320 -0.058 0.000 0.298 674 A C -1.212 176.422 177.584 0.083 0.000 1.044 674 A CA -0.543 51.552 52.037 0.096 0.000 0.693 674 A CB 1.354 20.539 19.000 0.309 0.000 1.272 674 A HN 0.445 nan 8.150 nan 0.000 0.402 675 D N 1.772 122.204 120.400 0.053 0.000 2.443 675 D HA 0.170 4.775 4.640 -0.058 0.000 0.221 675 D C 0.719 177.136 176.300 0.195 0.000 1.097 675 D CA -0.491 53.562 54.000 0.088 0.000 0.865 675 D CB 0.429 41.202 40.800 -0.045 0.000 1.034 675 D HN 0.587 nan 8.370 nan 0.000 0.511 676 W N 4.029 125.358 121.300 0.048 0.000 2.342 676 W HA -0.242 4.384 4.660 -0.057 0.000 0.297 676 W C 1.620 178.175 176.519 0.061 0.000 1.213 676 W CA 1.091 58.460 57.345 0.039 0.000 1.251 676 W CB 0.093 29.555 29.460 0.003 0.000 1.136 676 W HN 0.307 nan 8.180 nan 0.000 0.526 677 V N -0.338 119.859 119.914 0.472 0.000 2.392 677 V HA -0.326 3.760 4.120 -0.058 0.000 0.249 677 V C 1.599 177.834 176.094 0.234 0.000 1.059 677 V CA 2.188 64.716 62.300 0.381 0.000 1.051 677 V CB -0.970 31.092 31.823 0.398 0.000 0.658 677 V HN 0.293 nan 8.190 nan 0.000 0.455 678 W N -1.412 119.863 121.300 -0.043 0.000 2.630 678 W HA 0.222 4.846 4.660 -0.059 0.000 0.271 678 W C 2.209 178.619 176.519 -0.181 0.000 1.244 678 W CA -0.123 57.165 57.345 -0.096 0.000 1.353 678 W CB -0.280 29.140 29.460 -0.067 0.000 1.080 678 W HN 0.087 nan 8.180 nan 0.000 0.594 679 I N -0.045 120.514 120.570 -0.019 0.000 2.286 679 I HA -0.099 4.036 4.170 -0.058 0.000 0.245 679 I C 0.649 176.586 176.117 -0.300 0.000 1.104 679 I CA 0.838 61.998 61.300 -0.234 0.000 1.397 679 I CB -1.504 36.292 38.000 -0.340 0.000 1.072 679 I HN -0.408 nan 8.210 nan 0.000 0.417 680 V N 4.006 123.652 119.914 -0.447 0.000 2.485 680 V HA 0.053 4.138 4.120 -0.058 0.000 0.287 680 V C -1.875 174.051 176.094 -0.281 0.000 1.022 680 V CA -0.984 61.030 62.300 -0.476 0.000 1.067 680 V CB -0.023 31.252 31.823 -0.915 0.000 0.967 680 V HN 0.131 nan 8.190 nan 0.000 0.479 681 P HA 0.112 nan 4.420 nan 0.000 0.268 681 P C -1.846 175.334 177.300 -0.200 0.000 1.208 681 P CA -1.074 61.911 63.100 -0.191 0.000 0.777 681 P CB 0.031 31.624 31.700 -0.178 0.000 0.875 682 P HA 0.005 nan 4.420 nan 0.000 0.242 682 P C 0.055 177.251 177.300 -0.173 0.000 1.197 682 P CA 1.156 64.145 63.100 -0.184 0.000 0.765 682 P CB 0.070 31.655 31.700 -0.192 0.000 0.936 683 M N -4.785 114.678 119.600 -0.228 0.000 2.593 683 M HA 0.547 4.993 4.480 -0.058 0.000 0.290 683 M C -0.261 175.936 176.300 -0.172 0.000 1.244 683 M CA -0.692 54.492 55.300 -0.194 0.000 0.857 683 M CB 2.020 34.489 32.600 -0.219 0.000 1.738 683 M HN -0.383 nan 8.290 nan 0.000 0.461 684 S N 0.489 116.138 115.700 -0.084 0.000 3.581 684 S HA -0.171 4.265 4.470 -0.058 0.000 0.354 684 S C 1.074 175.646 174.600 -0.047 0.000 1.059 684 S CA 0.817 59.004 58.200 -0.022 0.000 1.060 684 S CB -1.854 61.408 63.200 0.104 0.000 0.908 684 S HN 1.178 nan 8.310 nan 0.000 0.475 685 G N 2.046 110.789 108.800 -0.094 0.000 2.491 685 G HA2 -0.287 3.638 3.960 -0.058 0.000 0.218 685 G HA3 -0.287 3.638 3.960 -0.058 0.000 0.218 685 G C 1.473 176.239 174.900 -0.223 0.000 1.180 685 G CA 1.473 46.534 45.100 -0.065 0.000 0.774 685 G HN 1.184 nan 8.290 nan 0.000 0.562 686 S N 0.744 116.030 115.700 -0.691 0.000 2.489 686 S HA 0.014 4.449 4.470 -0.058 0.000 0.228 686 S C 2.174 176.682 174.600 -0.153 0.000 0.995 686 S CA 0.933 58.539 58.200 -0.990 0.000 0.934 686 S CB -0.377 62.121 63.200 -1.169 0.000 0.771 686 S HN 0.715 nan 8.310 nan 0.000 0.522 687 I N 1.063 121.606 120.570 -0.044 0.000 3.684 687 I HA 0.227 4.362 4.170 -0.058 0.000 0.304 687 I C 0.573 176.793 176.117 0.172 0.000 1.278 687 I CA -0.171 61.183 61.300 0.091 0.000 1.272 687 I CB -0.710 37.350 38.000 0.100 0.000 1.029 687 I HN 0.221 nan 8.210 nan 0.000 0.458 688 T N -1.540 113.110 114.554 0.159 0.000 2.929 688 T HA 0.457 4.773 4.350 -0.058 0.000 0.284 688 T C -1.632 173.207 174.700 0.232 0.000 1.014 688 T CA -1.881 60.331 62.100 0.185 0.000 1.051 688 T CB 1.579 70.516 68.868 0.115 0.000 1.028 688 T HN -0.058 nan 8.240 nan 0.000 0.485 689 P HA 0.029 nan 4.420 nan 0.000 0.237 689 P C 1.552 179.013 177.300 0.270 0.000 1.178 689 P CA 0.325 63.569 63.100 0.240 0.000 0.766 689 P CB -0.260 31.549 31.700 0.183 0.000 0.876 690 V N -4.920 115.135 119.914 0.235 0.000 2.951 690 V HA -0.066 4.019 4.120 -0.058 0.000 0.255 690 V C 2.260 178.479 176.094 0.209 0.000 1.088 690 V CA 0.548 62.971 62.300 0.205 0.000 1.109 690 V CB -1.961 29.917 31.823 0.092 0.000 0.724 690 V HN -0.133 nan 8.190 nan 0.000 0.471 691 F N 2.307 122.296 119.950 0.065 0.000 2.126 691 F HA -0.150 4.342 4.527 -0.058 0.000 0.299 691 F C 2.177 178.153 175.800 0.294 0.000 1.096 691 F CA 2.430 60.478 58.000 0.080 0.000 1.255 691 F CB -0.214 38.744 39.000 -0.071 0.000 0.997 691 F HN 0.289 nan 8.300 nan 0.000 0.479 692 H N -1.669 117.735 119.070 0.556 0.000 2.526 692 H HA 0.161 4.683 4.556 -0.057 0.000 0.274 692 H C 0.119 175.697 175.328 0.417 0.000 0.999 692 H CA -0.047 56.285 56.048 0.474 0.000 1.157 692 H CB -0.095 29.940 29.762 0.455 0.000 1.407 692 H HN 0.107 nan 8.280 nan 0.000 0.568 693 Q N 2.058 122.133 119.800 0.458 0.000 2.314 693 Q HA 0.102 4.408 4.340 -0.058 0.000 0.257 693 Q C -0.566 175.655 176.000 0.369 0.000 0.975 693 Q CA -0.281 55.732 55.803 0.349 0.000 0.933 693 Q CB 0.436 29.355 28.738 0.301 0.000 1.195 693 Q HN 0.363 nan 8.270 nan 0.000 0.426 694 E N 3.594 123.958 120.200 0.273 0.000 2.392 694 E HA 0.182 4.497 4.350 -0.058 0.000 0.264 694 E C -0.478 176.255 176.600 0.223 0.000 1.024 694 E CA 0.371 56.900 56.400 0.214 0.000 0.903 694 E CB 0.743 30.548 29.700 0.176 0.000 0.963 694 E HN 0.604 nan 8.360 nan 0.000 0.432 695 M N 2.406 122.143 119.600 0.230 0.000 2.572 695 M HA 0.417 4.862 4.480 -0.058 0.000 0.299 695 M C -1.022 175.400 176.300 0.202 0.000 1.205 695 M CA -0.705 54.751 55.300 0.260 0.000 0.876 695 M CB 1.766 34.565 32.600 0.332 0.000 1.728 695 M HN 0.234 nan 8.290 nan 0.000 0.458 696 L N 1.623 122.982 121.223 0.226 0.000 2.313 696 L HA 0.501 4.806 4.340 -0.058 0.000 0.283 696 L C -0.534 176.440 176.870 0.174 0.000 1.013 696 L CA -0.437 54.538 54.840 0.226 0.000 0.816 696 L CB 1.644 43.894 42.059 0.318 0.000 1.236 696 L HN 0.706 nan 8.230 nan 0.000 0.419 697 N N 3.078 121.866 118.700 0.146 0.000 2.424 697 N HA 0.524 5.229 4.740 -0.058 0.000 0.271 697 N C -1.668 173.930 175.510 0.147 0.000 0.985 697 N CA -0.389 52.684 53.050 0.038 0.000 0.921 697 N CB 1.132 39.640 38.487 0.035 0.000 1.149 697 N HN 0.490 nan 8.380 nan 0.000 0.492 698 Y N 0.297 120.612 120.300 0.026 0.000 2.689 698 Y HA 0.503 5.019 4.550 -0.057 0.000 0.333 698 Y C -1.371 174.535 175.900 0.009 0.000 1.208 698 Y CA -1.370 56.743 58.100 0.021 0.000 1.055 698 Y CB 0.839 39.325 38.460 0.043 0.000 1.304 698 Y HN 0.169 nan 8.280 nan 0.000 0.455 699 R N 2.405 123.020 120.500 0.191 0.000 2.310 699 R HA 0.621 4.926 4.340 -0.058 0.000 0.324 699 R C -1.444 174.928 176.300 0.120 0.000 0.955 699 R CA -0.670 55.478 56.100 0.080 0.000 0.830 699 R CB 1.686 32.017 30.300 0.051 0.000 1.154 699 R HN 0.705 nan 8.270 nan 0.000 0.458 700 L N 1.835 123.099 121.223 0.069 0.000 2.334 700 L HA 0.518 4.823 4.340 -0.058 0.000 0.272 700 L C 0.666 177.551 176.870 0.025 0.000 1.020 700 L CA -0.874 54.007 54.840 0.069 0.000 0.812 700 L CB 2.104 44.201 42.059 0.064 0.000 1.264 700 L HN 0.639 nan 8.230 nan 0.000 0.439 701 T N -1.007 113.570 114.554 0.038 0.000 2.925 701 T HA 0.582 4.898 4.350 -0.058 0.000 0.285 701 T C -2.626 172.116 174.700 0.069 0.000 1.021 701 T CA -2.222 59.894 62.100 0.027 0.000 1.042 701 T CB 1.577 70.467 68.868 0.036 0.000 1.037 701 T HN 0.197 nan 8.240 nan 0.000 0.481 702 P HA 0.310 nan 4.420 nan 0.000 0.269 702 P C -0.569 176.643 177.300 -0.146 0.000 1.215 702 P CA -0.223 62.840 63.100 -0.062 0.000 0.780 702 P CB 0.487 32.137 31.700 -0.084 0.000 0.898 703 S N 0.225 115.793 115.700 -0.220 0.000 2.579 703 S HA 0.661 5.097 4.470 -0.058 0.000 0.272 703 S C -1.243 173.146 174.600 -0.351 0.000 1.141 703 S CA -0.835 57.226 58.200 -0.232 0.000 0.843 703 S CB 0.787 63.941 63.200 -0.077 0.000 1.122 703 S HN 0.134 nan 8.310 nan 0.000 0.468 704 F N 0.967 120.909 119.950 -0.013 0.000 2.408 704 F HA 0.598 5.090 4.527 -0.058 0.000 0.344 704 F C 0.634 176.458 175.800 0.039 0.000 1.112 704 F CA -0.345 57.667 58.000 0.021 0.000 1.096 704 F CB 1.452 40.453 39.000 0.000 0.000 1.129 704 F HN 0.606 nan 8.300 nan 0.000 0.486 705 E N 1.671 122.017 120.200 0.243 0.000 2.238 705 E HA 0.256 4.571 4.350 -0.058 0.000 0.267 705 E C -1.476 175.236 176.600 0.187 0.000 0.887 705 E CA -0.983 55.516 56.400 0.165 0.000 0.769 705 E CB 1.929 31.687 29.700 0.097 0.000 1.187 705 E HN 0.465 nan 8.360 nan 0.000 0.416 706 Y N 2.646 122.971 120.300 0.041 0.000 2.397 706 Y HA 0.062 4.579 4.550 -0.055 0.000 0.335 706 Y C -0.097 175.802 175.900 -0.002 0.000 1.213 706 Y CA 0.402 58.514 58.100 0.021 0.000 1.391 706 Y CB 0.624 39.089 38.460 0.008 0.000 1.293 706 Y HN 0.425 nan 8.280 nan 0.000 0.557 707 Q N 6.198 125.750 119.800 -0.413 0.000 2.389 707 Q HA 0.586 4.891 4.340 -0.058 0.000 0.277 707 Q C -3.139 172.579 176.000 -0.469 0.000 1.082 707 Q CA -2.509 53.120 55.803 -0.291 0.000 0.810 707 Q CB 2.739 31.358 28.738 -0.199 0.000 1.374 707 Q HN 0.300 nan 8.270 nan 0.000 0.422 708 P HA 0.044 nan 4.420 nan 0.000 0.274 708 P C -0.717 176.276 177.300 -0.512 0.000 1.231 708 P CA -0.096 62.809 63.100 -0.324 0.000 0.790 708 P CB 0.474 32.049 31.700 -0.208 0.000 0.951 709 D N 3.352 123.359 120.400 -0.655 0.000 2.531 709 D HA -0.028 4.578 4.640 -0.058 0.000 0.239 709 D C -1.011 174.578 176.300 -1.185 0.000 1.144 709 D CA -0.664 52.653 54.000 -1.139 0.000 0.869 709 D CB 0.178 39.925 40.800 -1.755 0.000 1.160 709 D HN 0.307 nan 8.370 nan 0.000 0.484 710 P HA -0.126 nan 4.420 nan 0.000 0.222 710 P C 1.384 178.124 177.300 -0.933 0.000 1.147 710 P CA 0.884 63.370 63.100 -1.022 0.000 0.790 710 P CB -0.099 30.738 31.700 -1.438 0.000 0.780 711 W N 0.769 121.615 121.300 -0.757 0.000 2.465 711 W HA 0.049 4.672 4.660 -0.063 0.000 0.268 711 W C 1.244 177.738 176.519 -0.043 0.000 1.242 711 W CA 0.428 57.595 57.345 -0.296 0.000 1.248 711 W CB -2.192 27.290 29.460 0.037 0.000 1.118 711 W HN -0.171 nan 8.180 nan 0.000 0.587 712 N N 0.257 118.823 118.700 -0.222 0.000 2.494 712 N HA -0.033 4.673 4.740 -0.058 0.000 0.182 712 N C 1.063 176.533 175.510 -0.066 0.000 1.076 712 N CA 1.645 54.649 53.050 -0.077 0.000 0.908 712 N CB -0.136 38.247 38.487 -0.173 0.000 0.967 712 N HN 0.285 nan 8.380 nan 0.000 0.449 713 T N -1.398 113.082 114.554 -0.124 0.000 3.019 713 T HA 0.011 4.327 4.350 -0.058 0.000 0.247 713 T C 0.248 174.928 174.700 -0.033 0.000 0.992 713 T CA -0.187 61.856 62.100 -0.095 0.000 1.036 713 T CB 0.253 69.024 68.868 -0.161 0.000 1.063 713 T HN 0.183 nan 8.240 nan 0.000 0.476 714 H N 2.502 121.490 119.070 -0.136 0.000 2.815 714 H HA 0.348 4.872 4.556 -0.053 0.000 0.350 714 H C -0.353 174.950 175.328 -0.041 0.000 1.080 714 H CA -0.098 55.882 56.048 -0.112 0.000 1.433 714 H CB 0.522 30.216 29.762 -0.112 0.000 1.432 714 H HN 0.034 nan 8.280 nan 0.000 0.592 715 V N 3.250 122.794 119.914 -0.616 0.000 2.334 715 V HA 0.296 4.381 4.120 -0.058 0.000 0.281 715 V C -0.287 175.532 176.094 -0.458 0.000 1.016 715 V CA -1.144 60.962 62.300 -0.324 0.000 0.832 715 V CB -0.056 31.664 31.823 -0.171 0.000 0.999 715 V HN 0.654 nan 8.190 nan 0.000 0.439 716 W N 0.000 121.233 121.300 -0.112 0.000 2.388 716 W HA 0.000 4.619 4.660 -0.068 0.000 0.303 716 W CA 0.000 57.358 57.345 0.022 0.000 1.226 716 W CB 0.000 29.527 29.460 0.112 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535