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 1om4_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 0.000 176.525 176.300 0.375 0.000 0.893 299 R CA 0.000 56.266 56.100 0.276 0.000 0.921 299 R CB 0.000 30.502 30.300 0.336 0.000 0.687 300 F N 3.450 123.461 119.950 0.102 0.000 2.438 300 F HA 0.428 4.298 4.527 -1.095 0.000 0.360 300 F C 0.071 175.924 175.800 0.087 0.000 1.118 300 F CA -0.222 57.850 58.000 0.121 0.000 1.164 300 F CB 0.605 39.640 39.000 0.058 0.000 1.131 300 F HN 0.062 nan 8.300 nan 0.000 0.527 301 L N 4.183 125.508 121.223 0.171 0.000 2.344 301 L HA 0.560 4.243 4.340 -1.095 0.000 0.272 301 L C -0.223 176.692 176.870 0.076 0.000 1.035 301 L CA -0.955 53.909 54.840 0.040 0.000 0.807 301 L CB 1.684 43.638 42.059 -0.176 0.000 1.237 301 L HN 0.460 nan 8.230 nan 0.000 0.442 302 K N 1.306 121.736 120.400 0.050 0.000 2.371 302 K HA 0.672 4.335 4.320 -1.095 0.000 0.251 302 K C -1.343 175.261 176.600 0.008 0.000 0.934 302 K CA -0.773 55.535 56.287 0.036 0.000 0.798 302 K CB 2.835 35.347 32.500 0.020 0.000 1.204 302 K HN 0.393 nan 8.250 nan 0.000 0.427 303 V N -0.919 118.973 119.914 -0.037 0.000 2.604 303 V HA 0.588 4.051 4.120 -1.095 0.000 0.305 303 V C -0.728 175.301 176.094 -0.109 0.000 1.043 303 V CA -0.888 61.386 62.300 -0.042 0.000 0.888 303 V CB 1.561 33.362 31.823 -0.038 0.000 0.995 303 V HN 0.770 nan 8.190 nan 0.000 0.429 304 K N 3.397 123.739 120.400 -0.096 0.000 2.259 304 K HA 0.460 4.123 4.320 -1.095 0.000 0.249 304 K C -0.867 175.626 176.600 -0.178 0.000 0.942 304 K CA -0.716 55.431 56.287 -0.234 0.000 0.816 304 K CB 1.858 34.077 32.500 -0.467 0.000 1.155 304 K HN 0.897 nan 8.250 nan 0.000 0.428 305 N N 3.816 122.410 118.700 -0.178 0.000 2.437 305 N HA 0.100 4.182 4.740 -1.095 0.000 0.259 305 N C -0.367 175.096 175.510 -0.079 0.000 0.983 305 N CA -0.355 52.695 53.050 -0.000 0.000 0.937 305 N CB 0.489 38.992 38.487 0.027 0.000 1.122 305 N HN 0.665 nan 8.380 nan 0.000 0.499 306 W N 2.013 123.389 121.300 0.126 0.000 3.077 306 W HA 0.123 4.126 4.660 -1.096 0.000 0.245 306 W C 1.917 178.491 176.519 0.092 0.000 1.316 306 W CA -0.148 57.267 57.345 0.117 0.000 1.537 306 W CB 0.302 29.856 29.460 0.157 0.000 1.131 306 W HN 0.666 nan 8.180 nan 0.000 0.695 307 E N -0.304 120.017 120.200 0.201 0.000 2.340 307 E HA -0.075 3.617 4.350 -1.095 0.000 0.198 307 E C 1.731 178.340 176.600 0.015 0.000 0.961 307 E CA 1.540 57.966 56.400 0.043 0.000 0.905 307 E CB 0.247 29.894 29.700 -0.088 0.000 0.884 307 E HN 0.201 nan 8.360 nan 0.000 0.491 308 T N -3.470 111.089 114.554 0.009 0.000 2.975 308 T HA 0.203 3.895 4.350 -1.095 0.000 0.261 308 T C 0.238 174.903 174.700 -0.057 0.000 0.984 308 T CA 0.488 62.575 62.100 -0.020 0.000 0.911 308 T CB 0.233 69.093 68.868 -0.015 0.000 1.127 308 T HN 0.091 nan 8.240 nan 0.000 0.514 309 D N 0.020 120.358 120.400 -0.103 0.000 2.946 309 D HA -0.131 3.852 4.640 -1.095 0.000 0.202 309 D C -0.149 176.048 176.300 -0.171 0.000 1.068 309 D CA 0.857 54.751 54.000 -0.178 0.000 1.011 309 D CB -1.842 38.881 40.800 -0.127 0.000 1.105 309 D HN 0.465 nan 8.370 nan 0.000 0.425 310 V N 1.045 120.883 119.914 -0.127 0.000 2.557 310 V HA 0.132 3.594 4.120 -1.095 0.000 0.301 310 V C 0.811 176.812 176.094 -0.155 0.000 1.026 310 V CA 0.193 62.423 62.300 -0.117 0.000 1.137 310 V CB 1.139 32.908 31.823 -0.090 0.000 0.917 310 V HN 0.026 nan 8.190 nan 0.000 0.484 311 V N 7.156 126.984 119.914 -0.144 0.000 2.459 311 V HA 0.518 3.981 4.120 -1.095 0.000 0.295 311 V C -0.115 175.893 176.094 -0.143 0.000 1.029 311 V CA -0.535 61.675 62.300 -0.151 0.000 0.874 311 V CB 1.641 33.389 31.823 -0.126 0.000 0.985 311 V HN 0.625 nan 8.190 nan 0.000 0.438 312 L N 3.433 124.535 121.223 -0.201 0.000 2.346 312 L HA 0.640 4.323 4.340 -1.095 0.000 0.274 312 L C 0.027 176.850 176.870 -0.079 0.000 1.007 312 L CA -0.414 54.285 54.840 -0.234 0.000 0.818 312 L CB 2.390 44.034 42.059 -0.692 0.000 1.284 312 L HN 0.523 nan 8.230 nan 0.000 0.424 313 T N 0.570 115.184 114.554 0.099 0.000 2.795 313 T HA 0.200 3.893 4.350 -1.095 0.000 0.282 313 T C -0.709 174.186 174.700 0.325 0.000 0.980 313 T CA -0.365 61.847 62.100 0.187 0.000 1.012 313 T CB 1.284 70.260 68.868 0.180 0.000 0.936 313 T HN 0.440 nan 8.240 nan 0.000 0.457 314 D N 2.062 122.635 120.400 0.287 0.000 2.303 314 D HA 0.246 4.229 4.640 -1.095 0.000 0.236 314 D C 0.801 177.139 176.300 0.064 0.000 1.068 314 D CA -0.379 53.750 54.000 0.216 0.000 0.830 314 D CB 1.587 42.553 40.800 0.278 0.000 1.109 314 D HN 0.635 nan 8.370 nan 0.000 0.496 315 T N 0.959 115.432 114.554 -0.135 0.000 2.959 315 T HA -0.028 3.665 4.350 -1.095 0.000 0.254 315 T C 1.844 176.296 174.700 -0.414 0.000 1.003 315 T CA -0.221 61.624 62.100 -0.425 0.000 0.950 315 T CB 0.098 68.639 68.868 -0.544 0.000 1.090 315 T HN 0.241 nan 8.240 nan 0.000 0.503 316 L N 3.236 124.302 121.223 -0.263 0.000 2.127 316 L HA -0.106 3.577 4.340 -1.095 0.000 0.211 316 L C 2.596 179.234 176.870 -0.388 0.000 1.089 316 L CA 1.981 56.676 54.840 -0.243 0.000 0.757 316 L CB -0.899 41.088 42.059 -0.121 0.000 0.899 316 L HN 0.594 nan 8.230 nan 0.000 0.434 317 H N -1.032 117.611 119.070 -0.711 0.000 2.489 317 H HA -0.140 3.758 4.556 -1.096 0.000 0.293 317 H C 1.879 176.865 175.328 -0.570 0.000 1.066 317 H CA 1.415 56.741 56.048 -1.203 0.000 1.305 317 H CB -0.788 28.214 29.762 -1.267 0.000 1.386 317 H HN 0.448 nan 8.280 nan 0.000 0.551 318 L N 0.448 121.053 121.223 -1.029 0.000 2.456 318 L HA -0.059 3.623 4.340 -1.095 0.000 0.224 318 L C 1.855 178.508 176.870 -0.361 0.000 1.148 318 L CA 0.955 55.380 54.840 -0.691 0.000 0.825 318 L CB -0.128 41.549 42.059 -0.637 0.000 0.937 318 L HN 0.208 nan 8.230 nan 0.000 0.450 319 K N -0.812 119.406 120.400 -0.304 0.000 2.374 319 K HA 0.088 3.750 4.320 -1.095 0.000 0.196 319 K C 0.916 177.459 176.600 -0.096 0.000 1.023 319 K CA -0.151 56.038 56.287 -0.163 0.000 1.103 319 K CB 0.550 32.974 32.500 -0.126 0.000 0.848 319 K HN 0.023 nan 8.250 nan 0.000 0.528 320 S N 0.691 116.320 115.700 -0.118 0.000 2.552 320 S HA -0.055 3.758 4.470 -1.095 0.000 0.289 320 S C 1.103 175.699 174.600 -0.007 0.000 1.304 320 S CA 0.337 58.529 58.200 -0.013 0.000 1.063 320 S CB 0.866 64.064 63.200 -0.004 0.000 0.848 320 S HN 0.304 nan 8.310 nan 0.000 0.499 321 T N 4.497 119.064 114.554 0.022 0.000 3.114 321 T HA 0.315 4.008 4.350 -1.095 0.000 0.240 321 T C 0.618 175.331 174.700 0.021 0.000 0.983 321 T CA -0.052 62.056 62.100 0.014 0.000 1.151 321 T CB -0.365 68.512 68.868 0.016 0.000 0.974 321 T HN 0.559 nan 8.240 nan 0.000 0.442 322 L N 2.068 123.309 121.223 0.029 0.000 2.475 322 L HA 0.455 4.138 4.340 -1.095 0.000 0.253 322 L C 0.501 177.393 176.870 0.037 0.000 1.198 322 L CA -0.628 54.228 54.840 0.027 0.000 0.814 322 L CB 0.403 42.474 42.059 0.019 0.000 1.134 322 L HN 0.330 nan 8.230 nan 0.000 0.478 323 E N -0.656 119.563 120.200 0.032 0.000 2.314 323 E HA 0.133 3.826 4.350 -1.095 0.000 0.262 323 E C 0.355 176.981 176.600 0.043 0.000 1.093 323 E CA 0.073 56.496 56.400 0.038 0.000 0.908 323 E CB 1.198 30.918 29.700 0.032 0.000 1.091 323 E HN 0.727 nan 8.360 nan 0.000 0.425 324 T N -2.441 112.141 114.554 0.048 0.000 3.023 324 T HA 0.264 3.957 4.350 -1.095 0.000 0.249 324 T C 1.338 176.064 174.700 0.045 0.000 1.050 324 T CA 0.436 62.566 62.100 0.050 0.000 1.088 324 T CB 0.371 69.277 68.868 0.062 0.000 0.946 324 T HN 0.751 nan 8.240 nan 0.000 0.480 325 G N 0.393 109.219 108.800 0.043 0.000 2.238 325 G HA2 -0.207 3.096 3.960 -1.095 0.000 0.217 325 G HA3 -0.207 3.096 3.960 -1.095 0.000 0.217 325 G C 0.317 175.242 174.900 0.043 0.000 0.996 325 G CA -0.230 44.895 45.100 0.042 0.000 0.632 325 G HN 0.742 nan 8.290 nan 0.000 0.503 326 C N 1.342 120.668 119.300 0.042 0.000 2.403 326 C HA 0.926 4.729 4.460 -1.095 0.000 0.361 326 C C 1.066 176.077 174.990 0.034 0.000 1.274 326 C CA 0.664 59.705 59.018 0.038 0.000 2.433 326 C CB 0.991 28.752 27.740 0.035 0.000 2.323 326 C HN 1.079 nan 8.230 nan 0.000 0.614 327 T N -1.765 112.807 114.554 0.030 0.000 2.696 327 T HA 0.396 4.089 4.350 -1.095 0.000 0.291 327 T C 0.039 174.724 174.700 -0.024 0.000 1.095 327 T CA -0.480 61.631 62.100 0.019 0.000 1.026 327 T CB 1.052 69.955 68.868 0.058 0.000 1.390 327 T HN 0.490 nan 8.240 nan 0.000 0.513 328 E N -0.293 119.843 120.200 -0.106 0.000 2.358 328 E HA 0.047 3.740 4.350 -1.095 0.000 0.195 328 E C 1.475 177.915 176.600 -0.266 0.000 1.010 328 E CA 0.923 57.198 56.400 -0.209 0.000 0.856 328 E CB -0.200 29.312 29.700 -0.313 0.000 0.795 328 E HN 0.590 nan 8.360 nan 0.000 0.504 329 H N -0.887 118.190 119.070 0.011 0.000 2.582 329 H HA 0.386 4.284 4.556 -1.096 0.000 0.269 329 H C 0.279 175.612 175.328 0.008 0.000 0.962 329 H CA 0.250 56.303 56.048 0.009 0.000 1.230 329 H CB 1.139 30.907 29.762 0.009 0.000 1.445 329 H HN 0.111 nan 8.280 nan 0.000 0.528 330 I N 0.429 121.065 120.570 0.110 0.000 2.692 330 I HA 0.197 3.710 4.170 -1.095 0.000 0.293 330 I C -1.172 174.971 176.117 0.044 0.000 1.200 330 I CA -0.759 60.583 61.300 0.070 0.000 1.036 330 I CB 2.252 40.294 38.000 0.070 0.000 1.258 330 I HN 0.018 nan 8.210 nan 0.000 0.421 331 C N 7.707 127.026 119.300 0.032 0.000 2.295 331 C HA 0.566 4.369 4.460 -1.095 0.000 0.331 331 C C 0.636 175.646 174.990 0.033 0.000 1.280 331 C CA -0.485 58.549 59.018 0.026 0.000 1.746 331 C CB 0.492 28.238 27.740 0.011 0.000 2.328 331 C HN 0.854 nan 8.230 nan 0.000 0.521 332 M N 4.980 124.604 119.600 0.041 0.000 2.771 332 M HA 0.215 4.037 4.480 -1.095 0.000 0.341 332 M C 1.752 178.089 176.300 0.061 0.000 1.226 332 M CA -0.021 55.309 55.300 0.049 0.000 0.955 332 M CB 0.236 32.866 32.600 0.050 0.000 1.318 332 M HN 0.974 nan 8.290 nan 0.000 0.514 333 G N 1.170 110.005 108.800 0.058 0.000 2.499 333 G HA2 -0.216 3.087 3.960 -1.095 0.000 0.221 333 G HA3 -0.216 3.087 3.960 -1.095 0.000 0.221 333 G C 1.436 176.405 174.900 0.115 0.000 1.109 333 G CA 1.500 46.647 45.100 0.078 0.000 0.749 333 G HN 0.587 nan 8.290 nan 0.000 0.568 334 S N -0.448 115.314 115.700 0.104 0.000 2.557 334 S HA 0.361 4.174 4.470 -1.095 0.000 0.223 334 S C 0.611 175.291 174.600 0.133 0.000 0.969 334 S CA -0.618 57.660 58.200 0.131 0.000 0.927 334 S CB 0.167 63.427 63.200 0.099 0.000 0.806 334 S HN 0.004 nan 8.310 nan 0.000 0.489 335 I N 2.725 123.363 120.570 0.114 0.000 2.416 335 I HA 0.225 3.738 4.170 -1.095 0.000 0.288 335 I C 1.586 177.784 176.117 0.136 0.000 1.051 335 I CA -0.138 61.224 61.300 0.103 0.000 1.375 335 I CB 0.279 38.325 38.000 0.076 0.000 1.407 335 I HN 0.292 nan 8.210 nan 0.000 0.516 336 M N 5.785 125.471 119.600 0.142 0.000 2.132 336 M HA -0.035 3.788 4.480 -1.095 0.000 0.263 336 M C 0.398 176.757 176.300 0.098 0.000 1.065 336 M CA 1.729 57.135 55.300 0.177 0.000 1.122 336 M CB -0.039 32.655 32.600 0.157 0.000 1.365 336 M HN 0.378 nan 8.290 nan 0.000 0.411 337 L N 0.701 121.949 121.223 0.043 0.000 2.445 337 L HA 0.381 4.064 4.340 -1.095 0.000 0.252 337 L C -2.183 174.720 176.870 0.054 0.000 1.105 337 L CA -1.682 53.176 54.840 0.030 0.000 0.943 337 L CB -0.078 41.944 42.059 -0.061 0.000 1.277 337 L HN -0.010 nan 8.230 nan 0.000 0.465 351 K N 0.790 121.221 120.400 0.052 0.000 2.103 351 K HA -0.140 3.523 4.320 -1.095 0.000 0.207 351 K C 1.021 177.674 176.600 0.088 0.000 1.048 351 K CA 1.638 57.965 56.287 0.068 0.000 0.930 351 K CB 0.001 32.525 32.500 0.039 0.000 0.716 351 K HN 0.471 nan 8.250 nan 0.000 0.444 352 D N 0.826 121.267 120.400 0.068 0.000 2.178 352 D HA -0.126 3.857 4.640 -1.095 0.000 0.202 352 D C 1.846 178.201 176.300 0.092 0.000 0.974 352 D CA 1.144 55.191 54.000 0.078 0.000 0.841 352 D CB -0.032 40.799 40.800 0.051 0.000 0.953 352 D HN 0.321 nan 8.370 nan 0.000 0.478 353 Q N -0.458 119.387 119.800 0.075 0.000 2.163 353 Q HA 0.034 3.717 4.340 -1.095 0.000 0.198 353 Q C 1.960 178.007 176.000 0.078 0.000 0.954 353 Q CA 0.187 56.029 55.803 0.065 0.000 0.851 353 Q CB 0.107 28.873 28.738 0.046 0.000 0.928 353 Q HN 0.144 nan 8.270 nan 0.000 0.459 354 L N 0.155 121.441 121.223 0.106 0.000 2.027 354 L HA -0.101 3.582 4.340 -1.095 0.000 0.206 354 L C 2.017 178.977 176.870 0.151 0.000 1.074 354 L CA 1.560 56.481 54.840 0.135 0.000 0.745 354 L CB -0.664 41.494 42.059 0.165 0.000 0.898 354 L HN 0.136 nan 8.230 nan 0.000 0.433 355 F N 1.147 121.110 119.950 0.021 0.000 2.120 355 F HA -0.135 3.734 4.527 -1.096 0.000 0.300 355 F C -0.603 175.198 175.800 0.001 0.000 1.095 355 F CA 1.535 59.524 58.000 -0.017 0.000 1.249 355 F CB -1.767 37.217 39.000 -0.027 0.000 0.995 355 F HN 0.176 nan 8.300 nan 0.000 0.480 356 P HA -0.172 nan 4.420 nan 0.000 0.215 356 P C 2.109 179.314 177.300 -0.159 0.000 1.153 356 P CA 1.798 64.780 63.100 -0.197 0.000 0.853 356 P CB -0.111 31.568 31.700 -0.036 0.000 0.788 357 L N -1.126 120.064 121.223 -0.055 0.000 2.056 357 L HA -0.150 3.533 4.340 -1.095 0.000 0.207 357 L C 2.507 179.403 176.870 0.043 0.000 1.078 357 L CA 1.587 56.433 54.840 0.011 0.000 0.749 357 L CB -1.259 40.828 42.059 0.046 0.000 0.901 357 L HN -0.059 nan 8.230 nan 0.000 0.433 358 A N 0.099 122.918 122.820 -0.002 0.000 1.902 358 A HA -0.248 3.415 4.320 -1.095 0.000 0.217 358 A C 2.413 179.963 177.584 -0.057 0.000 1.181 358 A CA 1.941 53.987 52.037 0.016 0.000 0.623 358 A CB -0.435 18.414 19.000 -0.252 0.000 0.818 358 A HN 0.334 nan 8.150 nan 0.000 0.443 359 K N -0.220 119.990 120.400 -0.316 0.000 2.026 359 K HA -0.210 3.453 4.320 -1.095 0.000 0.208 359 K C 2.096 178.656 176.600 -0.067 0.000 1.048 359 K CA 1.669 57.776 56.287 -0.300 0.000 0.929 359 K CB -0.213 31.944 32.500 -0.573 0.000 0.713 359 K HN 0.616 nan 8.250 nan 0.000 0.439 360 E N -0.323 119.858 120.200 -0.031 0.000 2.058 360 E HA -0.236 3.457 4.350 -1.095 0.000 0.194 360 E C 1.895 178.569 176.600 0.123 0.000 0.997 360 E CA 1.405 57.834 56.400 0.049 0.000 0.801 360 E CB -0.222 29.508 29.700 0.051 0.000 0.746 360 E HN 0.360 nan 8.360 nan 0.000 0.450 361 F N 1.305 121.273 119.950 0.030 0.000 2.075 361 F HA -0.137 3.734 4.527 -1.094 0.000 0.297 361 F C 1.968 177.823 175.800 0.093 0.000 1.113 361 F CA 1.407 59.453 58.000 0.077 0.000 1.218 361 F CB -0.452 38.606 39.000 0.097 0.000 0.984 361 F HN -0.008 nan 8.300 nan 0.000 0.472 362 L N 0.062 121.217 121.223 -0.113 0.000 2.079 362 L HA -0.239 3.444 4.340 -1.095 0.000 0.210 362 L C 2.191 179.027 176.870 -0.056 0.000 1.081 362 L CA 1.432 56.199 54.840 -0.122 0.000 0.752 362 L CB -0.919 41.203 42.059 0.105 0.000 0.896 362 L HN 0.133 nan 8.230 nan 0.000 0.433 363 D N -0.058 120.355 120.400 0.022 0.000 2.097 363 D HA -0.223 3.759 4.640 -1.095 0.000 0.195 363 D C 2.275 178.605 176.300 0.051 0.000 0.989 363 D CA 1.572 55.647 54.000 0.126 0.000 0.827 363 D CB -0.200 40.778 40.800 0.298 0.000 0.966 363 D HN 0.556 nan 8.370 nan 0.000 0.456 364 Q N -0.442 119.327 119.800 -0.052 0.000 2.167 364 Q HA -0.208 3.475 4.340 -1.095 0.000 0.202 364 Q C 2.200 178.015 176.000 -0.308 0.000 0.970 364 Q CA 0.960 56.702 55.803 -0.102 0.000 0.855 364 Q CB -0.631 28.102 28.738 -0.008 0.000 0.911 364 Q HN 0.349 nan 8.270 nan 0.000 0.438 365 Y N 0.782 120.647 120.300 -0.725 0.000 2.114 365 Y HA -0.239 3.654 4.550 -1.094 0.000 0.284 365 Y C 1.598 177.028 175.900 -0.782 0.000 1.143 365 Y CA 1.554 58.947 58.100 -1.179 0.000 1.135 365 Y CB -0.602 37.071 38.460 -1.312 0.000 0.980 365 Y HN 0.082 nan 8.280 nan 0.000 0.499 366 Y N -0.662 119.220 120.300 -0.696 0.000 2.333 366 Y HA -0.194 3.699 4.550 -1.095 0.000 0.290 366 Y C 3.064 178.730 175.900 -0.390 0.000 1.144 366 Y CA 1.729 59.438 58.100 -0.652 0.000 1.228 366 Y CB -0.659 37.337 38.460 -0.774 0.000 0.985 366 Y HN 0.226 nan 8.280 nan 0.000 0.542 367 S N -0.576 115.056 115.700 -0.113 0.000 2.383 367 S HA -0.181 3.632 4.470 -1.095 0.000 0.227 367 S C 2.315 176.820 174.600 -0.159 0.000 1.026 367 S CA 1.394 59.564 58.200 -0.050 0.000 0.981 367 S CB -0.580 62.553 63.200 -0.111 0.000 0.818 367 S HN 0.587 nan 8.310 nan 0.000 0.472 368 S N 1.951 117.490 115.700 -0.267 0.000 2.423 368 S HA -0.031 3.782 4.470 -1.095 0.000 0.231 368 S C 1.600 176.059 174.600 -0.236 0.000 1.014 368 S CA 1.010 59.095 58.200 -0.192 0.000 0.965 368 S CB -0.939 62.183 63.200 -0.130 0.000 0.785 368 S HN 0.811 nan 8.310 nan 0.000 0.495 369 I N -2.248 118.072 120.570 -0.416 0.000 3.855 369 I HA 0.417 3.930 4.170 -1.095 0.000 0.327 369 I C -0.120 175.881 176.117 -0.193 0.000 1.359 369 I CA -0.659 60.431 61.300 -0.350 0.000 1.142 369 I CB -0.592 37.058 38.000 -0.583 0.000 1.041 369 I HN -0.017 nan 8.210 nan 0.000 0.403 370 K N 1.926 122.251 120.400 -0.126 0.000 3.077 370 K HA -0.178 3.485 4.320 -1.095 0.000 0.264 370 K C 0.195 176.794 176.600 -0.002 0.000 1.008 370 K CA 0.616 56.877 56.287 -0.044 0.000 0.740 370 K CB -1.310 31.168 32.500 -0.035 0.000 1.273 370 K HN 0.610 nan 8.250 nan 0.000 0.477 371 R N 0.231 120.746 120.500 0.025 0.000 2.637 371 R HA 0.131 3.814 4.340 -1.095 0.000 0.446 371 R C -0.520 175.872 176.300 0.154 0.000 1.024 371 R CA -0.459 55.697 56.100 0.094 0.000 1.080 371 R CB 0.327 30.702 30.300 0.125 0.000 1.421 371 R HN 0.130 nan 8.270 nan 0.000 0.593 372 F N 1.012 120.975 119.950 0.022 0.000 2.538 372 F HA 0.231 4.101 4.527 -1.096 0.000 0.371 372 F C 1.393 177.294 175.800 0.168 0.000 1.087 372 F CA 1.584 59.637 58.000 0.089 0.000 1.250 372 F CB 0.876 39.888 39.000 0.020 0.000 1.110 372 F HN 0.454 nan 8.300 nan 0.000 0.570 373 G N 3.380 112.021 108.800 -0.265 0.000 2.143 373 G HA2 -0.265 3.038 3.960 -1.095 0.000 0.248 373 G HA3 -0.265 3.038 3.960 -1.095 0.000 0.248 373 G C 0.171 174.969 174.900 -0.170 0.000 0.991 373 G CA 0.349 45.246 45.100 -0.337 0.000 0.689 373 G HN 1.131 nan 8.290 nan 0.000 0.522 374 S N -1.166 114.478 115.700 -0.093 0.000 2.681 374 S HA 0.610 4.423 4.470 -1.095 0.000 0.270 374 S C 1.370 175.893 174.600 -0.128 0.000 1.209 374 S CA 0.333 58.492 58.200 -0.067 0.000 0.988 374 S CB 1.909 65.111 63.200 0.003 0.000 1.006 374 S HN 0.397 nan 8.310 nan 0.000 0.558 375 K N 0.244 120.591 120.400 -0.088 0.000 2.057 375 K HA -0.058 3.604 4.320 -1.095 0.000 0.206 375 K C 2.233 178.768 176.600 -0.108 0.000 1.050 375 K CA 1.175 57.403 56.287 -0.098 0.000 0.935 375 K CB -0.882 31.584 32.500 -0.058 0.000 0.715 375 K HN 0.741 nan 8.250 nan 0.000 0.439 376 A N 0.736 123.518 122.820 -0.064 0.000 1.908 376 A HA -0.250 3.413 4.320 -1.095 0.000 0.218 376 A C 2.035 179.468 177.584 -0.252 0.000 1.181 376 A CA 1.886 53.904 52.037 -0.032 0.000 0.627 376 A CB -1.020 18.053 19.000 0.122 0.000 0.818 376 A HN 0.649 nan 8.150 nan 0.000 0.445 377 H N -1.290 117.371 119.070 -0.681 0.000 2.267 377 H HA -0.141 3.758 4.556 -1.095 0.000 0.297 377 H C 2.099 177.018 175.328 -0.681 0.000 1.080 377 H CA 1.629 56.891 56.048 -1.311 0.000 1.278 377 H CB -0.108 29.086 29.762 -0.946 0.000 1.365 377 H HN 0.327 nan 8.280 nan 0.000 0.489 378 M N 0.881 120.209 119.600 -0.453 0.000 2.149 378 M HA -0.154 3.668 4.480 -1.095 0.000 0.261 378 M C 1.649 177.825 176.300 -0.207 0.000 1.064 378 M CA 1.148 56.223 55.300 -0.376 0.000 1.102 378 M CB -0.697 31.720 32.600 -0.306 0.000 1.369 378 M HN 0.369 nan 8.290 nan 0.000 0.408 379 D N -0.007 120.298 120.400 -0.158 0.000 2.084 379 D HA -0.172 3.811 4.640 -1.095 0.000 0.194 379 D C 2.024 178.297 176.300 -0.045 0.000 0.990 379 D CA 1.414 55.365 54.000 -0.081 0.000 0.826 379 D CB -0.355 40.417 40.800 -0.047 0.000 0.971 379 D HN 0.252 nan 8.370 nan 0.000 0.453 380 R N 0.436 120.917 120.500 -0.033 0.000 2.096 380 R HA -0.093 3.589 4.340 -1.095 0.000 0.235 380 R C 2.060 178.381 176.300 0.035 0.000 1.127 380 R CA 0.824 56.953 56.100 0.049 0.000 0.968 380 R CB -0.713 29.690 30.300 0.171 0.000 0.861 380 R HN 0.133 nan 8.270 nan 0.000 0.440 381 L N 0.708 121.923 121.223 -0.014 0.000 2.201 381 L HA -0.042 3.640 4.340 -1.095 0.000 0.212 381 L C 1.974 178.884 176.870 0.066 0.000 1.105 381 L CA 2.033 56.889 54.840 0.026 0.000 0.775 381 L CB -0.422 41.603 42.059 -0.057 0.000 0.913 381 L HN 0.362 nan 8.230 nan 0.000 0.440 382 E N -0.437 119.760 120.200 -0.005 0.000 2.140 382 E HA -0.195 3.497 4.350 -1.095 0.000 0.191 382 E C 2.096 178.680 176.600 -0.028 0.000 0.973 382 E CA 1.209 57.592 56.400 -0.028 0.000 0.829 382 E CB -0.198 29.470 29.700 -0.055 0.000 0.781 382 E HN 0.565 nan 8.360 nan 0.000 0.466 383 E N -0.138 120.058 120.200 -0.006 0.000 2.085 383 E HA -0.167 3.526 4.350 -1.095 0.000 0.194 383 E C 1.877 178.485 176.600 0.014 0.000 0.994 383 E CA 1.655 58.060 56.400 0.008 0.000 0.801 383 E CB 0.060 29.779 29.700 0.032 0.000 0.743 383 E HN 0.217 nan 8.360 nan 0.000 0.453 384 V N 1.916 121.839 119.914 0.015 0.000 2.358 384 V HA -0.225 3.238 4.120 -1.095 0.000 0.246 384 V C 2.444 178.521 176.094 -0.028 0.000 1.047 384 V CA 1.751 64.032 62.300 -0.032 0.000 1.035 384 V CB -0.772 30.943 31.823 -0.179 0.000 0.658 384 V HN 0.381 nan 8.190 nan 0.000 0.452 385 N N 0.822 119.509 118.700 -0.022 0.000 2.069 385 N HA -0.202 3.881 4.740 -1.095 0.000 0.191 385 N C 1.862 177.256 175.510 -0.194 0.000 1.031 385 N CA 1.765 54.659 53.050 -0.260 0.000 0.852 385 N CB -0.139 38.038 38.487 -0.517 0.000 1.018 385 N HN 0.492 nan 8.380 nan 0.000 0.423 386 K N 0.527 120.856 120.400 -0.118 0.000 2.057 386 K HA -0.148 3.515 4.320 -1.095 0.000 0.207 386 K C 1.966 178.545 176.600 -0.035 0.000 1.049 386 K CA 1.142 57.382 56.287 -0.079 0.000 0.931 386 K CB -0.144 32.325 32.500 -0.052 0.000 0.714 386 K HN 0.370 nan 8.250 nan 0.000 0.440 387 E N 1.170 121.370 120.200 0.000 0.000 2.072 387 E HA -0.169 3.523 4.350 -1.095 0.000 0.191 387 E C 1.959 178.595 176.600 0.060 0.000 0.985 387 E CA 0.920 57.348 56.400 0.047 0.000 0.801 387 E CB 0.034 29.793 29.700 0.099 0.000 0.750 387 E HN 0.237 nan 8.360 nan 0.000 0.452 388 I N 0.988 121.592 120.570 0.057 0.000 2.202 388 I HA -0.206 3.306 4.170 -1.095 0.000 0.242 388 I C 2.635 178.767 176.117 0.024 0.000 1.091 388 I CA 0.889 62.236 61.300 0.078 0.000 1.368 388 I CB -0.296 37.761 38.000 0.094 0.000 1.058 388 I HN 0.144 nan 8.210 nan 0.000 0.410 389 E N 0.451 120.632 120.200 -0.031 0.000 2.153 389 E HA -0.212 3.481 4.350 -1.095 0.000 0.194 389 E C 2.234 178.821 176.600 -0.021 0.000 0.988 389 E CA 1.381 57.755 56.400 -0.045 0.000 0.811 389 E CB -0.013 29.633 29.700 -0.090 0.000 0.746 389 E HN 0.318 nan 8.360 nan 0.000 0.466 390 S N -0.942 114.752 115.700 -0.010 0.000 2.404 390 S HA -0.044 3.769 4.470 -1.095 0.000 0.223 390 S C 1.780 176.386 174.600 0.010 0.000 1.040 390 S CA 1.476 59.675 58.200 -0.002 0.000 0.957 390 S CB 0.002 63.202 63.200 -0.000 0.000 0.826 390 S HN 0.379 nan 8.310 nan 0.000 0.491 391 T N -1.154 113.414 114.554 0.024 0.000 3.085 391 T HA 0.271 3.964 4.350 -1.095 0.000 0.264 391 T C 0.842 175.560 174.700 0.031 0.000 1.019 391 T CA 0.980 63.096 62.100 0.027 0.000 0.910 391 T CB -0.126 68.764 68.868 0.036 0.000 1.059 391 T HN 0.985 nan 8.240 nan 0.000 0.542 392 S N -1.109 114.613 115.700 0.037 0.000 3.270 392 S HA -0.211 3.601 4.470 -1.095 0.000 0.293 392 S C 0.294 174.934 174.600 0.067 0.000 1.278 392 S CA 1.443 59.668 58.200 0.043 0.000 1.038 392 S CB -2.754 60.460 63.200 0.023 0.000 1.218 392 S HN 1.206 nan 8.310 nan 0.000 0.659 393 T N -0.459 114.152 114.554 0.096 0.000 2.658 393 T HA 0.620 4.313 4.350 -1.095 0.000 0.306 393 T C -1.817 173.024 174.700 0.235 0.000 1.544 393 T CA -0.090 62.090 62.100 0.134 0.000 0.991 393 T CB 1.096 69.973 68.868 0.015 0.000 1.774 393 T HN 1.525 nan 8.240 nan 0.000 0.479 394 Y N -0.490 119.819 120.300 0.016 0.000 2.689 394 Y HA 0.812 4.706 4.550 -1.093 0.000 0.333 394 Y C -1.535 174.383 175.900 0.030 0.000 1.208 394 Y CA -1.204 56.916 58.100 0.034 0.000 1.055 394 Y CB 1.053 39.553 38.460 0.067 0.000 1.304 394 Y HN 0.420 nan 8.280 nan 0.000 0.455 395 Q N 2.370 122.204 119.800 0.058 0.000 2.312 395 Q HA 0.501 4.183 4.340 -1.095 0.000 0.263 395 Q C -1.004 175.045 176.000 0.082 0.000 0.995 395 Q CA -0.828 54.959 55.803 -0.028 0.000 0.853 395 Q CB 2.961 31.717 28.738 0.031 0.000 1.300 395 Q HN 0.811 nan 8.270 nan 0.000 0.448 396 L N 1.826 123.061 121.223 0.021 0.000 2.418 396 L HA 0.287 3.970 4.340 -1.095 0.000 0.265 396 L C 0.709 177.620 176.870 0.069 0.000 1.143 396 L CA -0.595 54.308 54.840 0.105 0.000 0.809 396 L CB 0.403 42.502 42.059 0.066 0.000 1.124 396 L HN 0.197 nan 8.230 nan 0.000 0.456 397 K N 1.220 121.654 120.400 0.057 0.000 2.168 397 K HA 0.070 3.733 4.320 -1.095 0.000 0.258 397 K C 0.433 177.021 176.600 -0.020 0.000 1.010 397 K CA -0.387 55.910 56.287 0.016 0.000 0.929 397 K CB 0.733 33.232 32.500 -0.001 0.000 0.998 397 K HN 0.447 nan 8.250 nan 0.000 0.479 398 D N 0.721 121.111 120.400 -0.016 0.000 2.149 398 D HA -0.160 3.822 4.640 -1.095 0.000 0.198 398 D C 1.654 177.934 176.300 -0.033 0.000 0.990 398 D CA 2.034 56.016 54.000 -0.029 0.000 0.839 398 D CB -0.234 40.556 40.800 -0.017 0.000 0.948 398 D HN 0.733 nan 8.370 nan 0.000 0.460 399 T N -0.975 113.558 114.554 -0.035 0.000 2.746 399 T HA -0.147 3.546 4.350 -1.095 0.000 0.267 399 T C 1.810 176.444 174.700 -0.109 0.000 1.039 399 T CA 1.182 63.269 62.100 -0.022 0.000 1.142 399 T CB -0.376 68.507 68.868 0.026 0.000 0.866 399 T HN 0.219 nan 8.240 nan 0.000 0.444 400 E N 0.773 120.807 120.200 -0.276 0.000 2.106 400 E HA 0.050 3.743 4.350 -1.095 0.000 0.192 400 E C 2.079 178.737 176.600 0.098 0.000 0.984 400 E CA 0.741 56.977 56.400 -0.272 0.000 0.806 400 E CB -0.266 29.325 29.700 -0.181 0.000 0.750 400 E HN 0.319 nan 8.360 nan 0.000 0.458 401 L N 1.071 122.293 121.223 -0.002 0.000 2.017 401 L HA -0.152 3.531 4.340 -1.095 0.000 0.208 401 L C 2.041 178.887 176.870 -0.041 0.000 1.073 401 L CA 1.546 56.341 54.840 -0.075 0.000 0.745 401 L CB -0.171 41.802 42.059 -0.143 0.000 0.894 401 L HN 0.107 nan 8.230 nan 0.000 0.432 402 I N -1.641 118.932 120.570 0.006 0.000 2.179 402 I HA -0.341 3.172 4.170 -1.095 0.000 0.242 402 I C 2.410 178.621 176.117 0.156 0.000 1.088 402 I CA 1.746 63.068 61.300 0.038 0.000 1.357 402 I CB -0.528 37.495 38.000 0.037 0.000 1.051 402 I HN 0.364 nan 8.210 nan 0.000 0.409 403 Y N 1.745 122.120 120.300 0.125 0.000 2.181 403 Y HA -0.184 3.708 4.550 -1.096 0.000 0.288 403 Y C 2.399 178.494 175.900 0.324 0.000 1.146 403 Y CA 1.702 59.959 58.100 0.262 0.000 1.164 403 Y CB -0.714 37.891 38.460 0.242 0.000 0.982 403 Y HN 0.072 nan 8.280 nan 0.000 0.515 404 G N -0.157 108.846 108.800 0.338 0.000 2.418 404 G HA2 -0.248 3.055 3.960 -1.095 0.000 0.217 404 G HA3 -0.248 3.055 3.960 -1.095 0.000 0.217 404 G C 1.786 176.655 174.900 -0.052 0.000 1.158 404 G CA 0.935 46.119 45.100 0.139 0.000 0.771 404 G HN 0.610 nan 8.290 nan 0.000 0.545 405 A N 0.811 123.590 122.820 -0.068 0.000 1.898 405 A HA 0.038 3.700 4.320 -1.095 0.000 0.216 405 A C 2.298 179.915 177.584 0.055 0.000 1.181 405 A CA 1.880 53.862 52.037 -0.092 0.000 0.620 405 A CB -0.335 18.618 19.000 -0.079 0.000 0.819 405 A HN 0.360 nan 8.150 nan 0.000 0.442 406 K N -1.285 119.196 120.400 0.136 0.000 2.097 406 K HA -0.173 3.490 4.320 -1.095 0.000 0.206 406 K C 1.888 178.583 176.600 0.158 0.000 1.049 406 K CA 1.743 58.188 56.287 0.264 0.000 0.933 406 K CB -0.294 32.377 32.500 0.285 0.000 0.717 406 K HN 0.634 nan 8.250 nan 0.000 0.442 407 H N -0.247 118.769 119.070 -0.090 0.000 2.470 407 H HA 0.073 3.972 4.556 -1.096 0.000 0.289 407 H C 1.814 177.029 175.328 -0.187 0.000 1.033 407 H CA 1.009 56.902 56.048 -0.259 0.000 1.331 407 H CB 0.020 29.525 29.762 -0.428 0.000 1.414 407 H HN 0.241 nan 8.280 nan 0.000 0.545 408 A N 0.205 122.960 122.820 -0.110 0.000 1.930 408 A HA -0.181 3.481 4.320 -1.095 0.000 0.217 408 A C 1.984 179.585 177.584 0.028 0.000 1.175 408 A CA 1.304 53.171 52.037 -0.284 0.000 0.627 408 A CB -0.771 17.697 19.000 -0.887 0.000 0.815 408 A HN 0.587 nan 8.150 nan 0.000 0.443 409 W N 0.877 122.176 121.300 -0.002 0.000 2.407 409 W HA -0.045 3.960 4.660 -1.092 0.000 0.305 409 W C 2.268 178.741 176.519 -0.076 0.000 1.196 409 W CA 1.251 58.636 57.345 0.067 0.000 1.311 409 W CB -0.666 28.822 29.460 0.047 0.000 1.135 409 W HN 0.345 nan 8.180 nan 0.000 0.514 410 R N 0.391 120.806 120.500 -0.141 0.000 2.127 410 R HA -0.189 3.494 4.340 -1.095 0.000 0.238 410 R C 1.470 177.583 176.300 -0.311 0.000 1.134 410 R CA 1.839 57.608 56.100 -0.552 0.000 0.975 410 R CB -0.476 29.092 30.300 -1.221 0.000 0.865 410 R HN 0.090 nan 8.270 nan 0.000 0.447 411 N N 0.150 118.742 118.700 -0.180 0.000 2.412 411 N HA 0.026 4.108 4.740 -1.095 0.000 0.184 411 N C -0.389 175.081 175.510 -0.066 0.000 1.101 411 N CA 0.577 53.552 53.050 -0.126 0.000 0.881 411 N CB 0.561 38.986 38.487 -0.103 0.000 0.969 411 N HN 0.146 nan 8.380 nan 0.000 0.459 412 A N 1.226 124.059 122.820 0.022 0.000 2.639 412 A HA 0.140 3.803 4.320 -1.095 0.000 0.295 412 A C 1.451 179.024 177.584 -0.018 0.000 1.443 412 A CA -0.137 51.917 52.037 0.029 0.000 1.117 412 A CB -0.288 18.785 19.000 0.122 0.000 1.098 412 A HN 0.286 nan 8.150 nan 0.000 0.552 413 S N 2.634 118.283 115.700 -0.084 0.000 2.440 413 S HA -0.176 3.637 4.470 -1.095 0.000 0.238 413 S C 1.443 175.999 174.600 -0.072 0.000 1.010 413 S CA 1.266 59.416 58.200 -0.082 0.000 0.972 413 S CB -0.203 62.916 63.200 -0.134 0.000 0.774 413 S HN 0.759 nan 8.310 nan 0.000 0.501 414 R N -0.463 119.962 120.500 -0.125 0.000 2.334 414 R HA 0.285 3.967 4.340 -1.095 0.000 0.216 414 R C 0.045 176.358 176.300 0.023 0.000 0.905 414 R CA -0.046 55.999 56.100 -0.092 0.000 1.064 414 R CB 0.009 30.039 30.300 -0.450 0.000 1.046 414 R HN 0.429 nan 8.270 nan 0.000 0.508 415 C N 0.464 119.759 119.300 -0.009 0.000 2.285 415 C HA 0.238 4.041 4.460 -1.095 0.000 0.335 415 C C 1.884 176.821 174.990 -0.087 0.000 1.267 415 C CA -0.669 58.365 59.018 0.025 0.000 1.762 415 C CB 0.701 28.521 27.740 0.134 0.000 2.365 415 C HN 0.272 nan 8.230 nan 0.000 0.527 416 V N 5.813 125.632 119.914 -0.159 0.000 3.129 416 V HA 0.201 3.664 4.120 -1.095 0.000 0.259 416 V C 1.799 177.903 176.094 0.015 0.000 1.116 416 V CA 2.128 64.219 62.300 -0.348 0.000 1.127 416 V CB -0.078 31.582 31.823 -0.272 0.000 0.742 416 V HN 1.072 nan 8.190 nan 0.000 0.474 417 G N -0.663 108.185 108.800 0.080 0.000 3.448 417 G HA2 0.057 3.359 3.960 -1.095 0.000 0.261 417 G HA3 0.057 3.359 3.960 -1.095 0.000 0.261 417 G C 1.168 176.093 174.900 0.041 0.000 1.173 417 G CA -0.367 44.797 45.100 0.107 0.000 0.835 417 G HN 0.424 nan 8.290 nan 0.000 0.534 418 R N -0.183 120.289 120.500 -0.045 0.000 2.377 418 R HA 0.100 3.783 4.340 -1.095 0.000 0.207 418 R C 1.978 177.757 176.300 -0.868 0.000 1.075 418 R CA 0.140 55.937 56.100 -0.505 0.000 1.035 418 R CB -0.148 29.952 30.300 -0.332 0.000 0.857 418 R HN 0.475 nan 8.270 nan 0.000 0.475 419 I N 0.809 121.001 120.570 -0.629 0.000 2.567 419 I HA -0.238 3.275 4.170 -1.095 0.000 0.257 419 I C 1.241 177.191 176.117 -0.277 0.000 1.184 419 I CA 1.251 62.309 61.300 -0.403 0.000 1.451 419 I CB 0.181 38.147 38.000 -0.057 0.000 1.089 419 I HN 0.186 nan 8.210 nan 0.000 0.441 420 Q N 0.554 120.134 119.800 -0.365 0.000 2.360 420 Q HA -0.090 3.592 4.340 -1.095 0.000 0.202 420 Q C 1.591 177.073 176.000 -0.862 0.000 0.915 420 Q CA 0.335 55.911 55.803 -0.378 0.000 0.943 420 Q CB -0.195 28.487 28.738 -0.092 0.000 1.064 420 Q HN 0.785 nan 8.270 nan 0.000 0.511 421 W N 1.325 121.836 121.300 -1.316 0.000 2.305 421 W HA -0.249 3.753 4.660 -1.097 0.000 0.308 421 W C 1.357 177.511 176.519 -0.609 0.000 1.226 421 W CA 1.676 58.120 57.345 -1.502 0.000 1.253 421 W CB -1.297 27.490 29.460 -1.121 0.000 1.146 421 W HN 0.177 nan 8.180 nan 0.000 0.507 422 S N 0.782 115.549 115.700 -1.556 0.000 2.515 422 S HA -0.011 3.802 4.470 -1.095 0.000 0.231 422 S C 0.829 175.120 174.600 -0.516 0.000 0.987 422 S CA 0.437 57.874 58.200 -1.273 0.000 0.936 422 S CB -0.469 61.866 63.200 -1.443 0.000 0.766 422 S HN 0.282 nan 8.310 nan 0.000 0.528 423 K N 1.391 121.585 120.400 -0.343 0.000 2.291 423 K HA 0.474 4.137 4.320 -1.095 0.000 0.242 423 K C -1.338 175.318 176.600 0.093 0.000 1.098 423 K CA -0.338 55.892 56.287 -0.096 0.000 1.036 423 K CB 0.680 33.156 32.500 -0.041 0.000 1.655 423 K HN 0.234 nan 8.250 nan 0.000 0.432 424 L N 1.715 122.984 121.223 0.077 0.000 2.438 424 L HA 0.273 3.955 4.340 -1.095 0.000 0.270 424 L C -1.169 175.679 176.870 -0.038 0.000 0.972 424 L CA -0.572 54.344 54.840 0.126 0.000 0.831 424 L CB 1.949 44.160 42.059 0.253 0.000 1.273 424 L HN 0.279 nan 8.230 nan 0.000 0.405 425 Q N 3.278 123.006 119.800 -0.120 0.000 2.294 425 Q HA 0.536 4.219 4.340 -1.095 0.000 0.257 425 Q C -1.581 174.076 176.000 -0.572 0.000 0.955 425 Q CA -0.130 55.438 55.803 -0.391 0.000 0.936 425 Q CB 1.265 29.687 28.738 -0.527 0.000 1.188 425 Q HN 0.538 nan 8.270 nan 0.000 0.420 426 V N 6.065 125.655 119.914 -0.541 0.000 2.347 426 V HA 0.408 3.871 4.120 -1.095 0.000 0.280 426 V C -0.745 175.027 176.094 -0.537 0.000 1.021 426 V CA -0.567 61.473 62.300 -0.433 0.000 0.847 426 V CB 0.431 32.117 31.823 -0.228 0.000 0.990 426 V HN 0.641 nan 8.190 nan 0.000 0.444 427 F N 2.671 122.506 119.950 -0.192 0.000 2.361 427 F HA 0.366 4.240 4.527 -1.088 0.000 0.364 427 F C 0.523 176.165 175.800 -0.263 0.000 1.120 427 F CA -1.144 56.739 58.000 -0.194 0.000 1.102 427 F CB 1.011 39.916 39.000 -0.159 0.000 1.183 427 F HN 0.433 nan 8.300 nan 0.000 0.476 428 D N 3.329 123.701 120.400 -0.047 0.000 2.374 428 D HA 0.322 4.304 4.640 -1.095 0.000 0.240 428 D C 0.264 176.394 176.300 -0.284 0.000 1.229 428 D CA 0.152 54.051 54.000 -0.168 0.000 0.895 428 D CB 1.013 41.755 40.800 -0.095 0.000 1.046 428 D HN 0.606 nan 8.370 nan 0.000 0.498 429 A N 4.602 127.069 122.820 -0.588 0.000 2.610 429 A HA 0.150 3.813 4.320 -1.095 0.000 0.286 429 A C 1.646 178.936 177.584 -0.490 0.000 1.306 429 A CA -0.385 51.057 52.037 -0.991 0.000 0.942 429 A CB -0.007 17.881 19.000 -1.853 0.000 1.112 429 A HN 0.535 nan 8.150 nan 0.000 0.527 430 R N 0.547 120.886 120.500 -0.268 0.000 2.328 430 R HA -0.088 3.594 4.340 -1.095 0.000 0.207 430 R C 0.707 176.961 176.300 -0.076 0.000 1.056 430 R CA 1.209 57.222 56.100 -0.144 0.000 1.016 430 R CB 0.042 30.306 30.300 -0.060 0.000 0.872 430 R HN 0.678 nan 8.270 nan 0.000 0.471 431 D N -0.815 119.569 120.400 -0.026 0.000 2.339 431 D HA -0.054 3.928 4.640 -1.095 0.000 0.217 431 D C 0.324 176.704 176.300 0.133 0.000 1.050 431 D CA -0.264 53.775 54.000 0.065 0.000 0.856 431 D CB -0.478 40.383 40.800 0.102 0.000 0.922 431 D HN -0.025 nan 8.370 nan 0.000 0.518 432 C N 1.318 120.692 119.300 0.123 0.000 2.662 432 C HA 0.410 4.213 4.460 -1.095 0.000 0.420 432 C C 1.888 177.057 174.990 0.299 0.000 1.314 432 C CA 0.878 60.055 59.018 0.264 0.000 1.963 432 C CB 0.016 27.953 27.740 0.329 0.000 2.686 432 C HN 0.589 nan 8.230 nan 0.000 0.609 433 T N 0.126 114.894 114.554 0.357 0.000 2.992 433 T HA 0.245 3.938 4.350 -1.095 0.000 0.255 433 T C 0.364 175.238 174.700 0.291 0.000 0.938 433 T CA 0.619 62.940 62.100 0.368 0.000 0.895 433 T CB -0.115 68.890 68.868 0.229 0.000 1.221 433 T HN 0.839 nan 8.240 nan 0.000 0.512 434 T N -1.492 113.218 114.554 0.261 0.000 2.907 434 T HA 0.822 4.515 4.350 -1.095 0.000 0.290 434 T C 1.430 176.233 174.700 0.171 0.000 1.066 434 T CA -0.232 61.976 62.100 0.179 0.000 1.012 434 T CB 1.498 70.477 68.868 0.184 0.000 1.184 434 T HN 0.110 nan 8.240 nan 0.000 0.522 435 A N -0.149 122.754 122.820 0.137 0.000 1.969 435 A HA -0.007 3.656 4.320 -1.095 0.000 0.218 435 A C 1.994 179.588 177.584 0.017 0.000 1.169 435 A CA 1.587 53.681 52.037 0.096 0.000 0.635 435 A CB -1.387 17.715 19.000 0.170 0.000 0.810 435 A HN 0.994 nan 8.150 nan 0.000 0.445 436 H N -0.726 118.422 119.070 0.129 0.000 2.389 436 H HA 0.014 5.277 4.556 1.180 0.000 0.299 436 H C 2.349 177.694 175.328 0.027 0.000 1.081 436 H CA 1.475 57.553 56.048 0.050 0.000 1.345 436 H CB -0.215 29.659 29.762 0.187 0.000 1.393 436 H HN 0.478 nan 8.280 nan 0.000 0.520 437 G N -0.097 108.831 108.800 0.213 0.000 2.422 437 G HA2 -0.246 3.056 3.960 -1.095 0.000 0.218 437 G HA3 -0.246 3.056 3.960 -1.095 0.000 0.218 437 G C 1.599 176.660 174.900 0.268 0.000 1.146 437 G CA 0.862 46.091 45.100 0.215 0.000 0.769 437 G HN 0.294 nan 8.290 nan 0.000 0.547 438 M N -0.550 119.156 119.600 0.178 0.000 2.132 438 M HA 0.077 3.899 4.480 -1.095 0.000 0.263 438 M C 2.292 178.635 176.300 0.073 0.000 1.065 438 M CA 1.124 56.484 55.300 0.100 0.000 1.122 438 M CB -0.369 32.081 32.600 -0.250 0.000 1.365 438 M HN 0.309 nan 8.290 nan 0.000 0.411 439 F N 1.322 121.066 119.950 -0.343 0.000 2.095 439 F HA -0.304 3.642 4.527 -0.968 0.000 0.298 439 F C 2.150 177.830 175.800 -0.201 0.000 1.104 439 F CA 1.893 59.601 58.000 -0.487 0.000 1.232 439 F CB -0.214 38.084 39.000 -1.171 0.000 0.987 439 F HN 0.173 nan 8.300 nan 0.000 0.475 440 N N -0.292 118.246 118.700 -0.270 0.000 2.069 440 N HA -0.267 3.816 4.740 -1.095 0.000 0.191 440 N C 1.790 177.136 175.510 -0.272 0.000 1.031 440 N CA 2.119 54.969 53.050 -0.333 0.000 0.852 440 N CB -0.803 37.567 38.487 -0.196 0.000 1.018 440 N HN 0.483 nan 8.380 nan 0.000 0.423 441 Y N 0.403 120.652 120.300 -0.086 0.000 2.165 441 Y HA -0.077 3.812 4.550 -1.102 0.000 0.286 441 Y C 2.215 178.061 175.900 -0.091 0.000 1.155 441 Y CA 1.159 59.220 58.100 -0.065 0.000 1.164 441 Y CB -0.091 38.431 38.460 0.104 0.000 0.978 441 Y HN 0.128 nan 8.280 nan 0.000 0.513 442 I N -1.566 119.074 120.570 0.117 0.000 2.252 442 I HA -0.355 3.158 4.170 -1.095 0.000 0.245 442 I C 2.308 178.361 176.117 -0.107 0.000 1.102 442 I CA 0.895 62.205 61.300 0.016 0.000 1.385 442 I CB -0.501 37.508 38.000 0.014 0.000 1.064 442 I HN 0.323 nan 8.210 nan 0.000 0.414 443 C N 0.844 119.965 119.300 -0.298 0.000 2.413 443 C HA -0.148 3.654 4.460 -1.095 0.000 0.276 443 C C 2.616 177.506 174.990 -0.167 0.000 1.248 443 C CA 0.924 59.758 59.018 -0.305 0.000 1.742 443 C CB -1.415 26.009 27.740 -0.526 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.180 118.403 118.700 -0.195 0.000 2.166 444 N HA -0.135 3.948 4.740 -1.095 0.000 0.186 444 N C 1.437 176.858 175.510 -0.147 0.000 1.019 444 N CA 1.436 54.368 53.050 -0.197 0.000 0.856 444 N CB -0.795 37.503 38.487 -0.314 0.000 0.993 444 N HN 0.773 nan 8.380 nan 0.000 0.426 445 H N 0.276 119.207 119.070 -0.232 0.000 2.299 445 H HA 0.005 3.905 4.556 -1.094 0.000 0.302 445 H C 1.851 177.221 175.328 0.070 0.000 1.078 445 H CA 1.506 57.504 56.048 -0.083 0.000 1.323 445 H CB 0.065 29.826 29.762 -0.001 0.000 1.381 445 H HN -0.111 nan 8.280 nan 0.000 0.498 446 V N 1.135 121.208 119.914 0.265 0.000 2.287 446 V HA -0.289 3.174 4.120 -1.095 0.000 0.248 446 V C 2.512 178.687 176.094 0.136 0.000 1.053 446 V CA 2.340 64.751 62.300 0.186 0.000 1.027 446 V CB -0.575 31.278 31.823 0.050 0.000 0.646 446 V HN 0.441 nan 8.190 nan 0.000 0.447 447 K N -1.012 119.436 120.400 0.079 0.000 2.057 447 K HA -0.233 3.429 4.320 -1.095 0.000 0.206 447 K C 2.269 178.918 176.600 0.081 0.000 1.050 447 K CA 1.891 58.211 56.287 0.055 0.000 0.935 447 K CB -0.343 32.166 32.500 0.016 0.000 0.715 447 K HN 0.532 nan 8.250 nan 0.000 0.439 448 Y N 0.709 121.022 120.300 0.021 0.000 2.145 448 Y HA -0.181 3.711 4.550 -1.097 0.000 0.286 448 Y C 1.991 177.945 175.900 0.091 0.000 1.145 448 Y CA 1.808 59.947 58.100 0.066 0.000 1.148 448 Y CB -0.435 38.102 38.460 0.128 0.000 0.981 448 Y HN 0.148 nan 8.280 nan 0.000 0.507 449 A N -0.811 122.109 122.820 0.166 0.000 1.930 449 A HA -0.140 3.523 4.320 -1.095 0.000 0.217 449 A C 2.193 179.809 177.584 0.053 0.000 1.175 449 A CA 2.107 54.208 52.037 0.107 0.000 0.627 449 A CB -1.258 17.882 19.000 0.233 0.000 0.815 449 A HN 0.518 nan 8.150 nan 0.000 0.443 450 T N -0.356 114.239 114.554 0.068 0.000 2.777 450 T HA -0.117 3.576 4.350 -1.095 0.000 0.266 450 T C 1.031 175.731 174.700 -0.000 0.000 1.040 450 T CA 0.998 63.134 62.100 0.060 0.000 1.141 450 T CB -0.544 68.363 68.868 0.064 0.000 0.868 450 T HN 0.744 nan 8.240 nan 0.000 0.444 451 N N 1.088 119.755 118.700 -0.055 0.000 2.707 451 N HA -0.267 3.815 4.740 -1.095 0.000 0.253 451 N C -0.665 174.815 175.510 -0.049 0.000 0.998 451 N CA 0.404 53.399 53.050 -0.091 0.000 0.751 451 N CB -0.679 37.713 38.487 -0.158 0.000 0.920 451 N HN 0.478 nan 8.380 nan 0.000 0.539 452 K N -2.411 117.974 120.400 -0.025 0.000 3.088 452 K HA -0.268 3.395 4.320 -1.095 0.000 0.273 452 K C 0.982 177.568 176.600 -0.023 0.000 1.111 452 K CA 0.869 57.144 56.287 -0.021 0.000 0.803 452 K CB -1.807 30.677 32.500 -0.026 0.000 1.226 452 K HN 0.845 nan 8.250 nan 0.000 0.485 453 G N 0.612 109.405 108.800 -0.011 0.000 2.259 453 G HA2 -0.323 2.980 3.960 -1.095 0.000 0.217 453 G HA3 -0.323 2.980 3.960 -1.095 0.000 0.217 453 G C -0.074 174.817 174.900 -0.016 0.000 1.001 453 G CA 0.127 45.222 45.100 -0.009 0.000 0.627 453 G HN 0.462 nan 8.290 nan 0.000 0.501 454 N N 1.627 120.304 118.700 -0.039 0.000 3.188 454 N HA 0.424 4.507 4.740 -1.095 0.000 0.279 454 N C 0.737 176.218 175.510 -0.049 0.000 1.213 454 N CA -0.497 52.513 53.050 -0.068 0.000 1.138 454 N CB -0.255 38.187 38.487 -0.075 0.000 1.417 454 N HN 0.376 nan 8.380 nan 0.000 0.526 455 L N 1.898 123.123 121.223 0.004 0.000 2.573 455 L HA -0.002 3.681 4.340 -1.095 0.000 0.290 455 L C 0.541 177.525 176.870 0.190 0.000 1.247 455 L CA 0.666 55.582 54.840 0.125 0.000 0.876 455 L CB 0.093 42.327 42.059 0.291 0.000 1.123 455 L HN 0.371 nan 8.230 nan 0.000 0.505 456 R N 1.832 122.439 120.500 0.178 0.000 2.532 456 R HA 0.336 4.019 4.340 -1.095 0.000 0.297 456 R C -0.709 175.731 176.300 0.234 0.000 0.984 456 R CA -0.652 55.569 56.100 0.201 0.000 0.884 456 R CB 2.016 32.291 30.300 -0.042 0.000 1.182 456 R HN 0.566 nan 8.270 nan 0.000 0.442 457 S N 1.507 117.352 115.700 0.242 0.000 2.560 457 S HA 0.428 4.240 4.470 -1.095 0.000 0.284 457 S C -0.135 174.502 174.600 0.061 0.000 1.327 457 S CA -0.090 58.151 58.200 0.069 0.000 1.055 457 S CB 1.106 64.310 63.200 0.008 0.000 0.868 457 S HN 0.717 nan 8.310 nan 0.000 0.506 458 A N 2.359 125.168 122.820 -0.019 0.000 2.610 458 A HA 0.826 4.488 4.320 -1.095 0.000 0.291 458 A C -1.340 176.248 177.584 0.007 0.000 1.086 458 A CA -0.678 51.292 52.037 -0.113 0.000 0.677 458 A CB 1.137 20.012 19.000 -0.208 0.000 1.278 458 A HN 0.799 nan 8.150 nan 0.000 0.414 459 I N 0.060 120.640 120.570 0.016 0.000 2.752 459 I HA 0.660 4.173 4.170 -1.095 0.000 0.295 459 I C -1.237 174.999 176.117 0.198 0.000 1.219 459 I CA -0.114 61.322 61.300 0.228 0.000 1.030 459 I CB 2.449 40.529 38.000 0.133 0.000 1.259 459 I HN 0.605 nan 8.210 nan 0.000 0.423 460 T N 7.655 122.346 114.554 0.228 0.000 2.786 460 T HA 0.575 4.268 4.350 -1.095 0.000 0.283 460 T C -0.448 174.061 174.700 -0.319 0.000 0.992 460 T CA -0.244 61.840 62.100 -0.027 0.000 0.954 460 T CB 0.904 69.756 68.868 -0.027 0.000 0.934 460 T HN 0.290 nan 8.240 nan 0.000 0.440 461 I N 4.196 124.494 120.570 -0.453 0.000 2.354 461 I HA 0.417 3.930 4.170 -1.095 0.000 0.286 461 I C -0.469 175.313 176.117 -0.558 0.000 1.007 461 I CA -0.662 60.380 61.300 -0.431 0.000 1.167 461 I CB 0.724 38.446 38.000 -0.463 0.000 1.320 461 I HN 0.460 nan 8.210 nan 0.000 0.458 462 F N 6.545 126.403 119.950 -0.153 0.000 2.362 462 F HA 0.452 4.327 4.527 -1.087 0.000 0.311 462 F C -1.874 173.782 175.800 -0.240 0.000 1.161 462 F CA -2.333 55.486 58.000 -0.302 0.000 1.085 462 F CB -0.172 38.645 39.000 -0.305 0.000 1.311 462 F HN 0.220 nan 8.300 nan 0.000 0.524 463 P HA -0.029 nan 4.420 nan 0.000 0.263 463 P C -1.011 176.240 177.300 -0.081 0.000 1.175 463 P CA -0.006 62.933 63.100 -0.269 0.000 0.761 463 P CB 0.182 31.555 31.700 -0.545 0.000 0.794 464 Q N 3.031 122.729 119.800 -0.171 0.000 2.443 464 Q HA 0.160 3.842 4.340 -1.095 0.000 0.232 464 Q C 0.162 176.036 176.000 -0.210 0.000 1.026 464 Q CA -0.632 54.867 55.803 -0.507 0.000 0.924 464 Q CB 0.737 28.892 28.738 -0.971 0.000 1.256 464 Q HN 0.322 nan 8.270 nan 0.000 0.519 465 R N 0.372 120.747 120.500 -0.210 0.000 2.590 465 R HA 0.019 3.702 4.340 -1.095 0.000 0.274 465 R C 0.274 176.528 176.300 -0.077 0.000 1.061 465 R CA 0.977 57.035 56.100 -0.069 0.000 1.081 465 R CB 0.567 30.826 30.300 -0.068 0.000 0.984 465 R HN 0.969 nan 8.270 nan 0.000 0.448 466 T N -0.781 113.767 114.554 -0.011 0.000 3.499 466 T HA 0.019 3.712 4.350 -1.095 0.000 0.227 466 T C 0.739 175.431 174.700 -0.013 0.000 0.946 466 T CA 0.317 62.399 62.100 -0.030 0.000 1.368 466 T CB -0.083 68.758 68.868 -0.045 0.000 1.227 466 T HN 0.733 nan 8.240 nan 0.000 0.398 467 D N 0.469 120.882 120.400 0.022 0.000 2.479 467 D HA 0.332 4.314 4.640 -1.095 0.000 0.218 467 D C 1.536 177.881 176.300 0.075 0.000 1.177 467 D CA 0.356 54.383 54.000 0.043 0.000 0.830 467 D CB -0.192 40.636 40.800 0.047 0.000 1.014 467 D HN 0.825 nan 8.370 nan 0.000 0.503 468 G N 1.110 109.956 108.800 0.077 0.000 2.212 468 G HA2 -0.378 2.925 3.960 -1.095 0.000 0.266 468 G HA3 -0.378 2.925 3.960 -1.095 0.000 0.266 468 G C 0.975 175.921 174.900 0.077 0.000 0.978 468 G CA 0.536 45.673 45.100 0.062 0.000 0.632 468 G HN 0.450 nan 8.290 nan 0.000 0.537 469 K N -0.363 120.127 120.400 0.151 0.000 2.373 469 K HA 0.263 3.926 4.320 -1.095 0.000 0.202 469 K C 0.306 176.837 176.600 -0.114 0.000 1.025 469 K CA 0.126 56.450 56.287 0.061 0.000 1.115 469 K CB 0.389 32.932 32.500 0.072 0.000 0.858 469 K HN 0.531 nan 8.250 nan 0.000 0.525 470 H N -0.099 118.972 119.070 0.002 0.000 2.907 470 H HA 0.178 4.076 4.556 -1.096 0.000 0.233 470 H C -1.132 174.191 175.328 -0.009 0.000 1.285 470 H CA -0.831 55.204 56.048 -0.022 0.000 0.981 470 H CB 0.266 30.034 29.762 0.009 0.000 2.255 470 H HN -0.011 nan 8.280 nan 0.000 0.601 471 D N 0.441 120.886 120.400 0.076 0.000 2.345 471 D HA 0.093 4.076 4.640 -1.095 0.000 0.247 471 D C 0.071 176.401 176.300 0.051 0.000 1.108 471 D CA 0.101 54.171 54.000 0.117 0.000 0.894 471 D CB 0.911 41.757 40.800 0.075 0.000 1.203 471 D HN 0.075 nan 8.370 nan 0.000 0.430 472 F N 1.833 121.800 119.950 0.028 0.000 2.394 472 F HA 0.382 4.247 4.527 -1.103 0.000 0.340 472 F C 1.007 176.809 175.800 0.002 0.000 1.105 472 F CA -0.208 57.787 58.000 -0.008 0.000 1.124 472 F CB 0.838 39.831 39.000 -0.013 0.000 1.145 472 F HN -0.148 nan 8.300 nan 0.000 0.505 473 R N 1.695 122.272 120.500 0.129 0.000 2.626 473 R HA 0.468 4.151 4.340 -1.095 0.000 0.274 473 R C -1.790 174.615 176.300 0.175 0.000 1.031 473 R CA -0.901 55.278 56.100 0.131 0.000 0.898 473 R CB 1.974 32.330 30.300 0.093 0.000 1.222 473 R HN 0.364 nan 8.270 nan 0.000 0.455 474 V N 3.343 123.340 119.914 0.138 0.000 2.333 474 V HA 0.142 3.605 4.120 -1.095 0.000 0.274 474 V C 0.456 176.683 176.094 0.222 0.000 1.028 474 V CA -0.438 61.949 62.300 0.145 0.000 0.851 474 V CB 1.050 32.904 31.823 0.052 0.000 1.000 474 V HN 0.730 nan 8.190 nan 0.000 0.456 475 W N 2.540 123.858 121.300 0.029 0.000 2.392 475 W HA -0.042 3.976 4.660 -1.070 0.000 0.279 475 W C 1.128 177.598 176.519 -0.082 0.000 1.225 475 W CA -0.038 57.391 57.345 0.140 0.000 1.233 475 W CB -0.689 29.037 29.460 0.444 0.000 1.122 475 W HN 0.531 nan 8.180 nan 0.000 0.561 476 N N -0.138 118.520 118.700 -0.070 0.000 2.381 476 N HA -0.002 4.081 4.740 -1.095 0.000 0.241 476 N C 1.351 176.637 175.510 -0.373 0.000 1.279 476 N CA 0.959 53.644 53.050 -0.608 0.000 0.896 476 N CB 0.528 38.832 38.487 -0.305 0.000 1.118 476 N HN -0.094 nan 8.380 nan 0.000 0.438 477 S N -0.100 115.366 115.700 -0.390 0.000 2.458 477 S HA 0.041 3.854 4.470 -1.095 0.000 0.223 477 S C 0.279 174.764 174.600 -0.192 0.000 1.019 477 S CA 0.440 58.514 58.200 -0.211 0.000 0.937 477 S CB 0.130 63.255 63.200 -0.124 0.000 0.788 477 S HN 0.631 nan 8.310 nan 0.000 0.511 478 Q N -0.556 119.114 119.800 -0.216 0.000 2.416 478 Q HA 0.497 4.180 4.340 -1.095 0.000 0.281 478 Q C 0.162 176.016 176.000 -0.243 0.000 1.067 478 Q CA -0.527 55.147 55.803 -0.215 0.000 0.809 478 Q CB 2.062 30.715 28.738 -0.142 0.000 1.418 478 Q HN 0.106 nan 8.270 nan 0.000 0.411 479 L N 0.685 121.764 121.223 -0.241 0.000 2.079 479 L HA -0.048 3.635 4.340 -1.095 0.000 0.210 479 L C 0.559 177.279 176.870 -0.250 0.000 1.081 479 L CA 1.444 56.158 54.840 -0.210 0.000 0.752 479 L CB -0.068 41.868 42.059 -0.205 0.000 0.896 479 L HN 0.500 nan 8.230 nan 0.000 0.433 480 I N -0.165 120.172 120.570 -0.388 0.000 2.410 480 I HA 0.338 3.851 4.170 -1.095 0.000 0.286 480 I C -0.330 175.181 176.117 -1.010 0.000 1.009 480 I CA -0.282 60.638 61.300 -0.633 0.000 1.111 480 I CB 1.398 38.968 38.000 -0.716 0.000 1.262 480 I HN 0.077 nan 8.210 nan 0.000 0.443 481 R N 4.282 124.343 120.500 -0.731 0.000 2.734 481 R HA 0.517 4.200 4.340 -1.095 0.000 0.271 481 R C -1.646 174.406 176.300 -0.413 0.000 1.021 481 R CA -1.053 54.693 56.100 -0.590 0.000 0.893 481 R CB 2.418 32.594 30.300 -0.207 0.000 1.244 481 R HN 0.362 nan 8.270 nan 0.000 0.464 482 Y N 0.150 120.458 120.300 0.013 0.000 2.352 482 Y HA 0.492 4.385 4.550 -1.095 0.000 0.326 482 Y C 0.814 176.758 175.900 0.074 0.000 1.166 482 Y CA -0.827 57.327 58.100 0.089 0.000 1.182 482 Y CB 1.576 40.144 38.460 0.179 0.000 1.216 482 Y HN 0.629 nan 8.280 nan 0.000 0.474 483 A N 1.494 124.460 122.820 0.244 0.000 2.346 483 A HA 0.654 4.317 4.320 -1.095 0.000 0.252 483 A C 0.308 177.785 177.584 -0.178 0.000 1.089 483 A CA 0.214 52.252 52.037 0.001 0.000 0.797 483 A CB -0.088 18.944 19.000 0.053 0.000 1.047 483 A HN 0.885 nan 8.150 nan 0.000 0.494 484 G N -0.481 108.060 108.800 -0.432 0.000 2.707 484 G HA2 0.586 3.889 3.960 -1.095 0.000 0.299 484 G HA3 0.586 3.889 3.960 -1.095 0.000 0.299 484 G C -1.471 173.131 174.900 -0.496 0.000 1.442 484 G CA -0.291 44.600 45.100 -0.348 0.000 1.009 484 G HN 0.534 nan 8.290 nan 0.000 0.515 485 Y N 0.595 120.910 120.300 0.025 0.000 2.425 485 Y HA 0.491 4.383 4.550 -1.098 0.000 0.344 485 Y C 0.418 176.314 175.900 -0.007 0.000 0.969 485 Y CA -1.176 56.933 58.100 0.015 0.000 1.052 485 Y CB 2.290 40.758 38.460 0.014 0.000 1.215 485 Y HN 0.276 nan 8.280 nan 0.000 0.451 486 K N 3.502 123.984 120.400 0.137 0.000 2.312 486 K HA 0.247 3.910 4.320 -1.095 0.000 0.287 486 K C -0.494 176.145 176.600 0.065 0.000 1.062 486 K CA -0.375 55.955 56.287 0.071 0.000 0.934 486 K CB 0.718 33.243 32.500 0.042 0.000 1.027 486 K HN 0.679 nan 8.250 nan 0.000 0.478 487 Q N 2.668 122.494 119.800 0.043 0.000 2.212 487 Q HA 0.118 3.801 4.340 -1.095 0.000 0.238 487 Q C -1.694 174.311 176.000 0.008 0.000 0.955 487 Q CA -2.054 53.761 55.803 0.020 0.000 0.906 487 Q CB 0.632 29.377 28.738 0.012 0.000 1.215 487 Q HN 0.285 nan 8.270 nan 0.000 0.478 488 P HA -0.225 nan 4.420 nan 0.000 0.216 488 P C 0.685 177.983 177.300 -0.002 0.000 1.150 488 P CA 1.362 64.460 63.100 -0.004 0.000 0.843 488 P CB 0.162 31.856 31.700 -0.011 0.000 0.787 489 D N -1.269 119.130 120.400 -0.002 0.000 2.315 489 D HA -0.142 3.841 4.640 -1.095 0.000 0.211 489 D C 1.599 177.900 176.300 0.002 0.000 0.977 489 D CA 1.828 55.827 54.000 -0.001 0.000 0.894 489 D CB -0.769 40.031 40.800 -0.001 0.000 0.910 489 D HN 0.231 nan 8.370 nan 0.000 0.490 490 G N -0.802 108.001 108.800 0.004 0.000 2.213 490 G HA2 -0.273 3.029 3.960 -1.095 0.000 0.236 490 G HA3 -0.273 3.029 3.960 -1.095 0.000 0.236 490 G C 0.464 175.369 174.900 0.008 0.000 0.991 490 G CA 0.750 45.854 45.100 0.006 0.000 0.629 490 G HN 0.757 nan 8.290 nan 0.000 0.517 491 S N -0.178 115.526 115.700 0.006 0.000 2.624 491 S HA 0.673 4.486 4.470 -1.095 0.000 0.263 491 S C 0.070 174.675 174.600 0.007 0.000 1.287 491 S CA 0.621 58.824 58.200 0.004 0.000 0.990 491 S CB 1.771 64.973 63.200 0.002 0.000 0.950 491 S HN 0.602 nan 8.310 nan 0.000 0.561 492 T N 1.765 116.318 114.554 -0.003 0.000 2.797 492 T HA 0.497 4.189 4.350 -1.095 0.000 0.279 492 T C -0.726 173.965 174.700 -0.014 0.000 0.991 492 T CA -0.514 61.584 62.100 -0.003 0.000 0.979 492 T CB 0.999 69.851 68.868 -0.026 0.000 0.943 492 T HN 0.572 nan 8.240 nan 0.000 0.444 493 L N 3.791 125.039 121.223 0.042 0.000 2.275 493 L HA 0.715 4.398 4.340 -1.095 0.000 0.288 493 L C 0.709 177.604 176.870 0.041 0.000 1.046 493 L CA 1.120 55.996 54.840 0.059 0.000 0.805 493 L CB -0.138 42.006 42.059 0.141 0.000 1.193 493 L HN 0.964 nan 8.230 nan 0.000 0.426 494 G N 4.018 112.750 108.800 -0.114 0.000 2.488 494 G HA2 -0.226 3.077 3.960 -1.095 0.000 0.237 494 G HA3 -0.226 3.077 3.960 -1.095 0.000 0.237 494 G C -0.713 173.889 174.900 -0.496 0.000 1.209 494 G CA 0.019 44.985 45.100 -0.224 0.000 0.929 494 G HN 0.810 nan 8.290 nan 0.000 0.578 495 D N 1.738 121.995 120.400 -0.238 0.000 2.396 495 D HA 0.530 4.513 4.640 -1.095 0.000 0.225 495 D C -1.048 175.214 176.300 -0.063 0.000 1.121 495 D CA -1.815 52.098 54.000 -0.146 0.000 0.853 495 D CB 1.429 42.406 40.800 0.296 0.000 1.043 495 D HN -0.020 nan 8.370 nan 0.000 0.500 496 P HA -0.109 nan 4.420 nan 0.000 0.219 496 P C 0.975 178.291 177.300 0.027 0.000 1.146 496 P CA 0.961 64.044 63.100 -0.030 0.000 0.808 496 P CB 0.278 31.961 31.700 -0.028 0.000 0.779 497 A N -0.377 122.487 122.820 0.073 0.000 2.019 497 A HA -0.155 3.507 4.320 -1.095 0.000 0.219 497 A C 1.692 179.339 177.584 0.105 0.000 1.164 497 A CA 1.516 53.615 52.037 0.103 0.000 0.644 497 A CB -0.899 18.191 19.000 0.149 0.000 0.805 497 A HN 0.178 nan 8.150 nan 0.000 0.449 498 N N -0.458 118.299 118.700 0.094 0.000 2.234 498 N HA 0.137 4.220 4.740 -1.095 0.000 0.227 498 N C 1.112 176.645 175.510 0.039 0.000 1.151 498 N CA 0.270 53.381 53.050 0.102 0.000 0.865 498 N CB 0.673 39.235 38.487 0.124 0.000 1.066 498 N HN 0.210 nan 8.380 nan 0.000 0.515 499 V N 1.204 121.116 119.914 -0.004 0.000 2.287 499 V HA -0.285 3.178 4.120 -1.095 0.000 0.248 499 V C 2.651 178.708 176.094 -0.063 0.000 1.053 499 V CA 1.891 64.159 62.300 -0.055 0.000 1.027 499 V CB -0.417 31.388 31.823 -0.030 0.000 0.646 499 V HN 0.382 nan 8.190 nan 0.000 0.447 500 Q N -0.810 118.960 119.800 -0.050 0.000 2.079 500 Q HA -0.235 3.447 4.340 -1.095 0.000 0.200 500 Q C 2.170 178.016 176.000 -0.256 0.000 0.974 500 Q CA 2.084 57.801 55.803 -0.143 0.000 0.840 500 Q CB -0.245 28.411 28.738 -0.137 0.000 0.898 500 Q HN 0.593 nan 8.270 nan 0.000 0.430 501 F N 1.023 120.770 119.950 -0.340 0.000 2.171 501 F HA -0.133 3.733 4.527 -1.103 0.000 0.300 501 F C 2.037 177.725 175.800 -0.185 0.000 1.090 501 F CA 1.839 59.633 58.000 -0.344 0.000 1.293 501 F CB -0.465 38.456 39.000 -0.131 0.000 1.013 501 F HN 0.025 nan 8.300 nan 0.000 0.486 502 T N 0.099 114.564 114.554 -0.148 0.000 2.881 502 T HA -0.180 3.513 4.350 -1.095 0.000 0.270 502 T C 1.682 176.319 174.700 -0.105 0.000 1.068 502 T CA 1.742 63.741 62.100 -0.168 0.000 1.131 502 T CB -0.277 68.464 68.868 -0.212 0.000 0.871 502 T HN 0.440 nan 8.240 nan 0.000 0.479 503 E N 0.424 120.544 120.200 -0.134 0.000 2.170 503 E HA 0.087 3.779 4.350 -1.095 0.000 0.191 503 E C 2.105 178.630 176.600 -0.124 0.000 0.981 503 E CA 0.527 56.881 56.400 -0.077 0.000 0.830 503 E CB -0.095 29.557 29.700 -0.079 0.000 0.775 503 E HN 0.466 nan 8.360 nan 0.000 0.470 504 I N 0.864 121.290 120.570 -0.241 0.000 2.394 504 I HA -0.266 3.246 4.170 -1.095 0.000 0.251 504 I C 2.234 178.228 176.117 -0.204 0.000 1.136 504 I CA 0.495 61.674 61.300 -0.201 0.000 1.425 504 I CB -0.223 37.649 38.000 -0.213 0.000 1.079 504 I HN 0.240 nan 8.210 nan 0.000 0.425 505 C N 0.817 119.923 119.300 -0.324 0.000 2.446 505 C HA -0.115 3.688 4.460 -1.095 0.000 0.277 505 C C 2.707 177.717 174.990 0.033 0.000 1.275 505 C CA 0.539 59.421 59.018 -0.226 0.000 1.727 505 C CB -0.730 26.812 27.740 -0.329 0.000 2.010 505 C HN 0.424 nan 8.230 nan 0.000 0.486 506 I N 0.490 121.116 120.570 0.094 0.000 2.179 506 I HA -0.263 3.249 4.170 -1.095 0.000 0.242 506 I C 2.743 178.867 176.117 0.012 0.000 1.088 506 I CA 1.553 62.912 61.300 0.098 0.000 1.357 506 I CB -0.805 37.248 38.000 0.089 0.000 1.051 506 I HN 0.434 nan 8.210 nan 0.000 0.409 507 Q N 0.653 120.436 119.800 -0.028 0.000 2.443 507 Q HA -0.231 3.452 4.340 -1.095 0.000 0.213 507 Q C 1.671 177.636 176.000 -0.059 0.000 0.982 507 Q CA 1.198 56.965 55.803 -0.060 0.000 0.894 507 Q CB 0.207 28.894 28.738 -0.085 0.000 0.947 507 Q HN 0.533 nan 8.270 nan 0.000 0.480 508 Q N -2.090 117.687 119.800 -0.038 0.000 2.317 508 Q HA 0.171 3.854 4.340 -1.095 0.000 0.220 508 Q C 1.087 177.070 176.000 -0.027 0.000 0.873 508 Q CA 0.945 56.725 55.803 -0.037 0.000 0.936 508 Q CB 1.686 30.386 28.738 -0.063 0.000 1.105 508 Q HN 0.499 nan 8.270 nan 0.000 0.520 509 G N -0.069 108.733 108.800 0.004 0.000 2.367 509 G HA2 -0.194 3.109 3.960 -1.095 0.000 0.181 509 G HA3 -0.194 3.109 3.960 -1.095 0.000 0.181 509 G C -0.450 174.487 174.900 0.062 0.000 1.000 509 G CA -0.355 44.749 45.100 0.007 0.000 0.693 509 G HN 0.212 nan 8.290 nan 0.000 0.480 510 W N 3.543 124.786 121.300 -0.094 0.000 2.257 510 W HA 0.512 4.510 4.660 -1.102 0.000 0.337 510 W C 0.453 176.949 176.519 -0.037 0.000 1.321 510 W CA 0.074 57.376 57.345 -0.071 0.000 1.267 510 W CB 0.518 29.935 29.460 -0.072 0.000 1.187 510 W HN 0.054 nan 8.180 nan 0.000 0.565 511 K N 6.504 126.562 120.400 -0.570 0.000 2.180 511 K HA 0.422 4.084 4.320 -1.095 0.000 0.250 511 K C 0.147 176.096 176.600 -1.085 0.000 1.135 511 K CA -0.410 55.517 56.287 -0.601 0.000 1.037 511 K CB -0.044 32.254 32.500 -0.336 0.000 1.624 511 K HN 0.484 nan 8.250 nan 0.000 0.382 512 A N 3.392 125.492 122.820 -1.200 0.000 2.545 512 A HA 0.108 3.770 4.320 -1.095 0.000 0.253 512 A C -1.545 175.657 177.584 -0.637 0.000 1.074 512 A CA -0.906 50.377 52.037 -1.256 0.000 0.760 512 A CB -0.004 18.706 19.000 -0.482 0.000 1.005 512 A HN 0.441 nan 8.150 nan 0.000 0.506 513 P HA -0.004 nan 4.420 nan 0.000 0.233 513 P C 0.114 177.278 177.300 -0.226 0.000 1.167 513 P CA 0.084 63.049 63.100 -0.225 0.000 0.770 513 P CB 0.087 31.749 31.700 -0.063 0.000 0.837 514 R N -0.946 119.337 120.500 -0.361 0.000 3.205 514 R HA -0.114 3.568 4.340 -1.095 0.000 0.249 514 R C 0.556 176.764 176.300 -0.152 0.000 0.937 514 R CA 0.318 56.075 56.100 -0.571 0.000 0.641 514 R CB -2.050 27.878 30.300 -0.620 0.000 1.114 514 R HN 0.326 nan 8.270 nan 0.000 0.451 515 G N -0.791 108.055 108.800 0.076 0.000 2.820 515 G HA2 0.376 3.678 3.960 -1.095 0.000 0.291 515 G HA3 0.376 3.678 3.960 -1.095 0.000 0.291 515 G C 0.293 175.294 174.900 0.169 0.000 1.323 515 G CA -0.586 44.588 45.100 0.122 0.000 1.055 515 G HN 0.263 nan 8.290 nan 0.000 0.520 516 R N -1.443 119.143 120.500 0.143 0.000 2.200 516 R HA 0.146 3.828 4.340 -1.095 0.000 0.208 516 R C -0.173 175.910 176.300 -0.361 0.000 1.033 516 R CA 0.690 56.771 56.100 -0.033 0.000 1.000 516 R CB -0.070 30.259 30.300 0.047 0.000 0.906 516 R HN 0.334 nan 8.270 nan 0.000 0.462 517 F N 0.989 120.943 119.950 0.007 0.000 2.593 517 F HA 0.270 4.138 4.527 -1.098 0.000 0.336 517 F C -1.153 174.671 175.800 0.039 0.000 1.491 517 F CA -1.222 56.575 58.000 -0.339 0.000 1.114 517 F CB 0.910 39.459 39.000 -0.751 0.000 1.468 517 F HN -0.242 nan 8.300 nan 0.000 0.579 518 D N 1.683 122.329 120.400 0.410 0.000 2.336 518 D HA 0.163 4.146 4.640 -1.095 0.000 0.249 518 D C 0.213 176.846 176.300 0.555 0.000 1.213 518 D CA 0.078 54.384 54.000 0.510 0.000 0.870 518 D CB 1.932 43.110 40.800 0.629 0.000 1.076 518 D HN -0.008 nan 8.370 nan 0.000 0.483 519 V N 4.278 124.473 119.914 0.469 0.000 2.458 519 V HA -0.059 3.404 4.120 -1.095 0.000 0.287 519 V C 1.115 177.267 176.094 0.096 0.000 1.009 519 V CA -0.111 62.329 62.300 0.233 0.000 1.091 519 V CB -0.229 31.683 31.823 0.147 0.000 0.960 519 V HN 0.369 nan 8.190 nan 0.000 0.476 520 L N 8.719 129.899 121.223 -0.071 0.000 2.482 520 L HA 0.233 3.915 4.340 -1.095 0.000 0.273 520 L C -1.664 175.002 176.870 -0.339 0.000 1.228 520 L CA -1.037 53.600 54.840 -0.338 0.000 0.827 520 L CB 0.423 42.391 42.059 -0.153 0.000 1.099 520 L HN 0.471 nan 8.230 nan 0.000 0.494 521 P HA 0.241 nan 4.420 nan 0.000 0.284 521 P C -1.102 176.124 177.300 -0.123 0.000 1.258 521 P CA -0.625 62.259 63.100 -0.361 0.000 0.824 521 P CB 1.120 32.447 31.700 -0.623 0.000 1.038 522 L N 2.202 123.430 121.223 0.010 0.000 2.367 522 L HA 0.271 3.954 4.340 -1.095 0.000 0.275 522 L C 0.773 177.714 176.870 0.118 0.000 1.129 522 L CA -0.324 54.584 54.840 0.114 0.000 0.839 522 L CB 0.120 42.287 42.059 0.181 0.000 1.133 522 L HN 0.261 nan 8.230 nan 0.000 0.453 523 L N 5.842 127.170 121.223 0.176 0.000 2.301 523 L HA 0.453 4.136 4.340 -1.095 0.000 0.278 523 L C -0.669 176.200 176.870 -0.002 0.000 1.022 523 L CA -0.378 54.483 54.840 0.034 0.000 0.854 523 L CB 0.778 42.907 42.059 0.116 0.000 1.226 523 L HN 0.535 nan 8.230 nan 0.000 0.429 524 L N 4.217 125.426 121.223 -0.023 0.000 2.317 524 L HA 0.478 4.160 4.340 -1.095 0.000 0.281 524 L C -0.194 176.581 176.870 -0.158 0.000 1.024 524 L CA -0.385 54.434 54.840 -0.035 0.000 0.810 524 L CB 1.817 43.890 42.059 0.024 0.000 1.240 524 L HN 0.544 nan 8.230 nan 0.000 0.427 525 Q N 2.833 122.549 119.800 -0.140 0.000 2.341 525 Q HA 0.695 4.378 4.340 -1.095 0.000 0.268 525 Q C -1.447 174.398 176.000 -0.260 0.000 1.013 525 Q CA -0.587 55.093 55.803 -0.204 0.000 0.798 525 Q CB 2.059 30.744 28.738 -0.088 0.000 1.253 525 Q HN 0.783 nan 8.270 nan 0.000 0.457 526 A N 4.012 126.612 122.820 -0.366 0.000 2.342 526 A HA 0.380 4.043 4.320 -1.095 0.000 0.323 526 A C 0.167 177.252 177.584 -0.832 0.000 1.125 526 A CA -0.363 51.214 52.037 -0.766 0.000 0.785 526 A CB 0.743 19.529 19.000 -0.357 0.000 1.221 526 A HN 1.150 nan 8.150 nan 0.000 0.463 527 N N 0.681 118.510 118.700 -1.452 0.000 2.693 527 N HA -0.280 3.802 4.740 -1.095 0.000 0.249 527 N C 1.037 176.365 175.510 -0.302 0.000 1.119 527 N CA 1.381 54.071 53.050 -0.598 0.000 0.717 527 N CB -0.542 37.803 38.487 -0.235 0.000 1.071 527 N HN 2.157 nan 8.380 nan 0.000 0.555 528 G N -1.670 106.939 108.800 -0.318 0.000 2.217 528 G HA2 -0.300 3.003 3.960 -1.095 0.000 0.246 528 G HA3 -0.300 3.003 3.960 -1.095 0.000 0.246 528 G C 0.196 175.025 174.900 -0.120 0.000 0.990 528 G CA 0.339 45.322 45.100 -0.195 0.000 0.627 528 G HN 0.510 nan 8.290 nan 0.000 0.522 529 N N 1.349 119.949 118.700 -0.167 0.000 2.288 529 N HA 0.268 4.350 4.740 -1.095 0.000 0.237 529 N C -0.193 175.234 175.510 -0.138 0.000 1.311 529 N CA 0.127 53.115 53.050 -0.103 0.000 0.909 529 N CB 0.173 38.596 38.487 -0.107 0.000 1.167 529 N HN 0.226 nan 8.380 nan 0.000 0.476 530 D N 1.004 121.346 120.400 -0.096 0.000 2.382 530 D HA 0.166 4.149 4.640 -1.095 0.000 0.245 530 D C -1.863 174.212 176.300 -0.376 0.000 1.120 530 D CA -0.711 53.151 54.000 -0.231 0.000 0.890 530 D CB 0.096 40.883 40.800 -0.021 0.000 1.201 530 D HN 0.274 nan 8.370 nan 0.000 0.433 531 P HA 0.092 nan 4.420 nan 0.000 0.271 531 P C -0.701 176.349 177.300 -0.417 0.000 1.218 531 P CA -0.116 62.576 63.100 -0.679 0.000 0.780 531 P CB 1.044 31.889 31.700 -1.426 0.000 0.901 532 E N 1.231 121.254 120.200 -0.295 0.000 2.256 532 E HA 0.444 4.137 4.350 -1.095 0.000 0.267 532 E C -0.370 175.989 176.600 -0.402 0.000 0.892 532 E CA -1.010 55.195 56.400 -0.324 0.000 0.775 532 E CB 1.691 31.208 29.700 -0.305 0.000 1.207 532 E HN 0.378 nan 8.360 nan 0.000 0.420 533 L N 2.124 123.024 121.223 -0.540 0.000 2.399 533 L HA 0.497 4.180 4.340 -1.095 0.000 0.266 533 L C -0.741 175.583 176.870 -0.910 0.000 1.114 533 L CA -0.166 54.387 54.840 -0.478 0.000 0.804 533 L CB 0.332 42.208 42.059 -0.306 0.000 1.146 533 L HN 0.491 nan 8.230 nan 0.000 0.451 534 F N 0.091 119.848 119.950 -0.322 0.000 2.622 534 F HA 0.213 3.295 4.527 -2.409 0.000 0.318 534 F C -0.393 175.219 175.800 -0.314 0.000 1.135 534 F CA -0.761 56.924 58.000 -0.525 0.000 1.015 534 F CB 1.726 40.139 39.000 -0.978 0.000 1.275 534 F HN 0.255 nan 8.300 nan 0.000 0.457 535 Q N 3.615 123.382 119.800 -0.055 0.000 2.360 535 Q HA 0.508 4.191 4.340 -1.095 0.000 0.254 535 Q C -0.596 175.530 176.000 0.210 0.000 0.975 535 Q CA -0.164 55.688 55.803 0.081 0.000 0.912 535 Q CB 0.678 29.487 28.738 0.118 0.000 1.212 535 Q HN 0.576 nan 8.270 nan 0.000 0.452 536 I N 6.927 127.651 120.570 0.256 0.000 2.821 536 I HA -0.018 3.495 4.170 -1.095 0.000 0.294 536 I C -1.762 174.487 176.117 0.220 0.000 1.210 536 I CA -1.352 60.133 61.300 0.309 0.000 1.430 536 I CB 0.308 38.402 38.000 0.156 0.000 1.356 536 I HN 0.527 nan 8.210 nan 0.000 0.563 537 P HA -0.054 nan 4.420 nan 0.000 0.253 537 P C -1.929 175.436 177.300 0.108 0.000 1.159 537 P CA -0.583 62.609 63.100 0.154 0.000 0.779 537 P CB 0.049 31.817 31.700 0.114 0.000 0.745 538 P HA -0.257 nan 4.420 nan 0.000 0.217 538 P C 1.415 178.758 177.300 0.071 0.000 1.151 538 P CA 1.431 64.587 63.100 0.093 0.000 0.849 538 P CB -0.225 31.532 31.700 0.095 0.000 0.787 539 E N -0.186 120.052 120.200 0.064 0.000 2.333 539 E HA -0.136 3.556 4.350 -1.095 0.000 0.198 539 E C 1.575 178.199 176.600 0.039 0.000 1.007 539 E CA 1.026 57.454 56.400 0.047 0.000 0.845 539 E CB -0.979 28.746 29.700 0.042 0.000 0.766 539 E HN 0.338 nan 8.360 nan 0.000 0.507 540 L N 0.909 122.158 121.223 0.043 0.000 2.554 540 L HA 0.150 3.833 4.340 -1.095 0.000 0.225 540 L C 0.533 177.426 176.870 0.038 0.000 1.104 540 L CA -0.109 54.751 54.840 0.033 0.000 0.866 540 L CB 0.725 42.796 42.059 0.020 0.000 1.047 540 L HN -0.120 nan 8.230 nan 0.000 0.468 541 V N 2.321 122.263 119.914 0.045 0.000 2.320 541 V HA 0.131 3.594 4.120 -1.095 0.000 0.265 541 V C 0.020 176.149 176.094 0.058 0.000 1.048 541 V CA -0.472 61.855 62.300 0.046 0.000 0.865 541 V CB 1.246 33.094 31.823 0.041 0.000 1.043 541 V HN 0.054 nan 8.190 nan 0.000 0.474 542 L N 6.102 127.363 121.223 0.063 0.000 2.361 542 L HA 0.443 4.126 4.340 -1.095 0.000 0.278 542 L C 0.139 177.048 176.870 0.065 0.000 1.113 542 L CA 0.753 55.622 54.840 0.048 0.000 0.849 542 L CB 0.370 42.452 42.059 0.038 0.000 1.155 542 L HN 0.655 nan 8.230 nan 0.000 0.452 543 E N 3.315 123.534 120.200 0.032 0.000 2.277 543 E HA 0.611 4.303 4.350 -1.095 0.000 0.266 543 E C -1.450 175.106 176.600 -0.074 0.000 0.901 543 E CA -1.009 55.413 56.400 0.036 0.000 0.782 543 E CB 2.543 32.299 29.700 0.093 0.000 1.228 543 E HN 0.376 nan 8.360 nan 0.000 0.424 544 V N 3.462 123.303 119.914 -0.122 0.000 2.407 544 V HA 0.309 3.772 4.120 -1.095 0.000 0.291 544 V C -2.290 173.770 176.094 -0.057 0.000 1.018 544 V CA -1.853 60.321 62.300 -0.210 0.000 0.842 544 V CB 1.506 32.958 31.823 -0.618 0.000 0.996 544 V HN 0.555 nan 8.190 nan 0.000 0.426 545 P HA 0.247 nan 4.420 nan 0.000 0.276 545 P C -0.822 176.518 177.300 0.067 0.000 1.235 545 P CA -0.122 62.976 63.100 -0.004 0.000 0.772 545 P CB 1.116 32.808 31.700 -0.013 0.000 0.871 546 I N 5.054 125.702 120.570 0.131 0.000 2.315 546 I HA 0.315 3.828 4.170 -1.095 0.000 0.291 546 I C 1.160 177.478 176.117 0.334 0.000 1.006 546 I CA -0.290 61.166 61.300 0.261 0.000 1.265 546 I CB 0.372 38.603 38.000 0.385 0.000 1.387 546 I HN 0.449 nan 8.210 nan 0.000 0.475 547 R N 5.238 125.938 120.500 0.334 0.000 2.771 547 R HA 0.473 4.156 4.340 -1.095 0.000 0.274 547 R C -1.065 175.346 176.300 0.184 0.000 0.987 547 R CA -0.708 55.604 56.100 0.353 0.000 0.908 547 R CB 1.911 32.349 30.300 0.231 0.000 1.213 547 R HN 0.536 nan 8.270 nan 0.000 0.468 548 H N 2.951 121.933 119.070 -0.147 0.000 2.487 548 H HA 0.291 4.190 4.556 -1.095 0.000 0.333 548 H C -1.658 173.363 175.328 -0.511 0.000 1.114 548 H CA -1.976 53.744 56.048 -0.548 0.000 1.310 548 H CB 2.114 31.322 29.762 -0.924 0.000 1.462 548 H HN 0.382 nan 8.280 nan 0.000 0.516 549 P HA 0.043 nan 4.420 nan 0.000 0.247 549 P C 0.044 177.140 177.300 -0.341 0.000 1.225 549 P CA 0.756 63.297 63.100 -0.933 0.000 0.768 549 P CB 0.589 31.380 31.700 -1.515 0.000 1.020 550 K N -1.540 118.809 120.400 -0.086 0.000 2.864 550 K HA 0.188 3.850 4.320 -1.095 0.000 0.192 550 K C 0.504 177.120 176.600 0.026 0.000 1.576 550 K CA 0.003 56.233 56.287 -0.094 0.000 1.283 550 K CB 0.318 32.710 32.500 -0.181 0.000 1.778 550 K HN 0.043 nan 8.250 nan 0.000 0.611 551 F N 3.891 123.560 119.950 -0.469 0.000 2.462 551 F HA 0.126 3.995 4.527 -1.096 0.000 0.354 551 F C 0.708 176.146 175.800 -0.603 0.000 1.192 551 F CA -0.718 56.843 58.000 -0.731 0.000 1.173 551 F CB 0.443 38.612 39.000 -1.385 0.000 1.402 551 F HN 0.003 nan 8.300 nan 0.000 0.595 552 D N 3.011 123.354 120.400 -0.094 0.000 2.265 552 D HA -0.185 3.798 4.640 -1.095 0.000 0.208 552 D C 1.950 178.282 176.300 0.054 0.000 0.977 552 D CA 1.065 55.068 54.000 0.006 0.000 0.871 552 D CB 0.005 40.851 40.800 0.076 0.000 0.925 552 D HN 0.718 nan 8.370 nan 0.000 0.485 553 W N -0.169 121.238 121.300 0.178 0.000 2.678 553 W HA -0.005 3.997 4.660 -1.096 0.000 0.256 553 W C 1.569 178.195 176.519 0.178 0.000 1.280 553 W CA -0.442 56.982 57.345 0.131 0.000 1.345 553 W CB -1.187 28.313 29.460 0.067 0.000 1.118 553 W HN -0.194 nan 8.180 nan 0.000 0.629 554 F N 3.875 123.596 119.950 -0.381 0.000 2.126 554 F HA -0.260 3.610 4.527 -1.096 0.000 0.299 554 F C 2.684 178.510 175.800 0.043 0.000 1.096 554 F CA 3.168 61.028 58.000 -0.234 0.000 1.255 554 F CB -0.309 38.471 39.000 -0.366 0.000 0.997 554 F HN -0.113 nan 8.300 nan 0.000 0.479 555 K N -0.591 119.902 120.400 0.156 0.000 2.211 555 K HA -0.197 3.466 4.320 -1.095 0.000 0.204 555 K C 1.386 178.020 176.600 0.056 0.000 1.047 555 K CA 1.847 58.194 56.287 0.100 0.000 0.935 555 K CB -0.685 31.879 32.500 0.107 0.000 0.728 555 K HN 0.224 nan 8.250 nan 0.000 0.452 556 D N 1.295 121.758 120.400 0.104 0.000 2.310 556 D HA -0.087 3.895 4.640 -1.095 0.000 0.212 556 D C 1.791 178.123 176.300 0.054 0.000 0.965 556 D CA 0.825 54.885 54.000 0.098 0.000 0.879 556 D CB -0.030 40.865 40.800 0.158 0.000 0.921 556 D HN 0.266 nan 8.370 nan 0.000 0.510 557 L N 0.057 121.276 121.223 -0.007 0.000 2.362 557 L HA 0.022 3.705 4.340 -1.095 0.000 0.219 557 L C 1.631 178.483 176.870 -0.031 0.000 1.134 557 L CA 0.746 55.549 54.840 -0.062 0.000 0.807 557 L CB -0.415 41.489 42.059 -0.260 0.000 0.927 557 L HN 0.062 nan 8.230 nan 0.000 0.447 558 G N 0.486 109.266 108.800 -0.033 0.000 2.273 558 G HA2 -0.279 3.024 3.960 -1.095 0.000 0.280 558 G HA3 -0.279 3.024 3.960 -1.095 0.000 0.280 558 G C 0.072 174.927 174.900 -0.075 0.000 1.047 558 G CA -0.012 45.077 45.100 -0.018 0.000 0.869 558 G HN 0.238 nan 8.290 nan 0.000 0.502 559 L N -0.496 120.647 121.223 -0.133 0.000 2.343 559 L HA 0.778 4.461 4.340 -1.095 0.000 0.275 559 L C 0.652 177.394 176.870 -0.214 0.000 1.056 559 L CA -0.586 54.136 54.840 -0.196 0.000 0.804 559 L CB 1.619 43.534 42.059 -0.240 0.000 1.203 559 L HN 0.505 nan 8.230 nan 0.000 0.440 560 K N 1.260 121.446 120.400 -0.357 0.000 2.579 560 K HA 0.502 4.164 4.320 -1.095 0.000 0.284 560 K C -1.995 174.748 176.600 0.238 0.000 0.990 560 K CA -1.040 55.182 56.287 -0.109 0.000 0.880 560 K CB 2.385 34.706 32.500 -0.298 0.000 1.488 560 K HN 0.574 nan 8.250 nan 0.000 0.425 561 W N 1.782 123.161 121.300 0.132 0.000 3.042 561 W HA 0.378 4.384 4.660 -1.090 0.000 0.342 561 W C -1.357 175.305 176.519 0.238 0.000 1.240 561 W CA -0.850 56.641 57.345 0.242 0.000 1.166 561 W CB 1.797 31.265 29.460 0.013 0.000 1.469 561 W HN 0.704 nan 8.180 nan 0.000 0.579 562 Y N 0.081 120.323 120.300 -0.096 0.000 2.335 562 Y HA 0.590 4.487 4.550 -1.089 0.000 0.323 562 Y C 0.953 177.095 175.900 0.404 0.000 1.224 562 Y CA -0.157 57.968 58.100 0.043 0.000 1.241 562 Y CB 0.516 38.864 38.460 -0.188 0.000 1.235 562 Y HN 0.433 nan 8.280 nan 0.000 0.492 563 G N 1.538 110.591 108.800 0.420 0.000 2.551 563 G HA2 -0.005 3.298 3.960 -1.095 0.000 0.216 563 G HA3 -0.005 3.298 3.960 -1.095 0.000 0.216 563 G C -0.301 174.942 174.900 0.572 0.000 1.137 563 G CA 0.048 45.462 45.100 0.523 0.000 0.798 563 G HN 0.525 nan 8.290 nan 0.000 0.536 564 L N 2.545 124.063 121.223 0.493 0.000 2.277 564 L HA 0.462 4.145 4.340 -1.095 0.000 0.284 564 L C -2.292 174.735 176.870 0.262 0.000 1.028 564 L CA -2.603 52.425 54.840 0.313 0.000 0.835 564 L CB 1.721 43.901 42.059 0.202 0.000 1.215 564 L HN -0.172 nan 8.230 nan 0.000 0.425 565 P HA 0.305 nan 4.420 nan 0.000 0.292 565 P C -1.276 175.941 177.300 -0.140 0.000 1.326 565 P CA -0.346 62.630 63.100 -0.207 0.000 0.787 565 P CB 1.426 32.594 31.700 -0.887 0.000 0.903 566 A N 4.646 127.387 122.820 -0.133 0.000 2.893 566 A HA 0.338 4.001 4.320 -1.095 0.000 0.333 566 A C -0.064 177.277 177.584 -0.406 0.000 1.152 566 A CA -0.646 51.239 52.037 -0.254 0.000 0.782 566 A CB 0.344 19.221 19.000 -0.204 0.000 1.108 566 A HN 0.304 nan 8.150 nan 0.000 0.469 567 V N 2.506 122.041 119.914 -0.631 0.000 2.539 567 V HA 0.053 3.516 4.120 -1.095 0.000 0.300 567 V C 1.342 176.983 176.094 -0.756 0.000 1.019 567 V CA 1.659 63.524 62.300 -0.725 0.000 1.160 567 V CB 0.598 31.818 31.823 -1.005 0.000 0.901 567 V HN 1.044 nan 8.190 nan 0.000 0.481 568 S N 1.859 117.313 115.700 -0.409 0.000 2.780 568 S HA 0.066 3.879 4.470 -1.095 0.000 0.248 568 S C 0.804 175.315 174.600 -0.149 0.000 1.036 568 S CA 0.053 58.093 58.200 -0.267 0.000 1.061 568 S CB -0.353 62.730 63.200 -0.194 0.000 1.037 568 S HN 0.920 nan 8.310 nan 0.000 0.584 569 N N 0.444 119.056 118.700 -0.146 0.000 2.203 569 N HA 0.298 4.381 4.740 -1.095 0.000 0.207 569 N C 0.284 175.785 175.510 -0.014 0.000 1.130 569 N CA -0.482 52.516 53.050 -0.088 0.000 0.861 569 N CB 0.096 38.511 38.487 -0.120 0.000 1.005 569 N HN 0.281 nan 8.380 nan 0.000 0.507 570 M N 1.066 120.683 119.600 0.028 0.000 2.371 570 M HA 0.346 4.168 4.480 -1.095 0.000 0.301 570 M C -0.612 175.794 176.300 0.177 0.000 1.173 570 M CA -0.799 54.579 55.300 0.130 0.000 1.020 570 M CB 1.989 34.707 32.600 0.196 0.000 1.490 570 M HN 0.092 nan 8.290 nan 0.000 0.485 571 L N 2.150 123.483 121.223 0.183 0.000 2.333 571 L HA 0.520 4.203 4.340 -1.095 0.000 0.280 571 L C -1.505 175.467 176.870 0.171 0.000 1.004 571 L CA -0.979 53.958 54.840 0.162 0.000 0.820 571 L CB 1.372 43.481 42.059 0.083 0.000 1.247 571 L HN 0.545 nan 8.230 nan 0.000 0.416 572 L N 5.025 126.352 121.223 0.173 0.000 2.264 572 L HA 0.433 4.116 4.340 -1.095 0.000 0.289 572 L C -0.427 176.469 176.870 0.044 0.000 1.044 572 L CA 0.339 55.175 54.840 -0.008 0.000 0.807 572 L CB 1.215 43.254 42.059 -0.034 0.000 1.192 572 L HN 0.681 nan 8.230 nan 0.000 0.425 573 E N 5.886 126.032 120.200 -0.090 0.000 2.145 573 E HA 0.502 4.194 4.350 -1.095 0.000 0.270 573 E C -1.438 175.084 176.600 -0.130 0.000 0.906 573 E CA -0.488 55.875 56.400 -0.062 0.000 0.761 573 E CB 1.046 30.701 29.700 -0.075 0.000 1.116 573 E HN 0.688 nan 8.360 nan 0.000 0.408 574 I N 2.952 123.453 120.570 -0.114 0.000 2.499 574 I HA 0.284 3.796 4.170 -1.095 0.000 0.288 574 I C 0.720 176.607 176.117 -0.383 0.000 1.048 574 I CA -0.742 60.347 61.300 -0.351 0.000 1.062 574 I CB 2.072 39.846 38.000 -0.377 0.000 1.238 574 I HN 0.857 nan 8.210 nan 0.000 0.426 575 G N 4.191 112.697 108.800 -0.489 0.000 2.379 575 G HA2 -0.135 3.167 3.960 -1.095 0.000 0.297 575 G HA3 -0.135 3.167 3.960 -1.095 0.000 0.297 575 G C 1.061 176.020 174.900 0.098 0.000 1.004 575 G CA 0.946 46.003 45.100 -0.071 0.000 0.921 575 G HN 1.572 nan 8.290 nan 0.000 0.511 576 G N -1.936 106.869 108.800 0.008 0.000 2.253 576 G HA2 -0.266 3.037 3.960 -1.095 0.000 0.251 576 G HA3 -0.266 3.037 3.960 -1.095 0.000 0.251 576 G C 0.590 175.462 174.900 -0.046 0.000 0.998 576 G CA 0.505 45.620 45.100 0.024 0.000 0.621 576 G HN 1.282 nan 8.290 nan 0.000 0.524 577 L N 0.915 122.061 121.223 -0.127 0.000 2.417 577 L HA 0.510 4.193 4.340 -1.095 0.000 0.268 577 L C 0.384 177.062 176.870 -0.321 0.000 1.158 577 L CA -0.151 54.505 54.840 -0.308 0.000 0.819 577 L CB 0.784 42.555 42.059 -0.480 0.000 1.112 577 L HN 0.209 nan 8.230 nan 0.000 0.458 578 E N 2.717 122.658 120.200 -0.432 0.000 2.155 578 E HA 0.336 4.028 4.350 -1.095 0.000 0.264 578 E C -1.462 174.881 176.600 -0.428 0.000 0.886 578 E CA -0.361 55.864 56.400 -0.291 0.000 0.752 578 E CB 1.387 30.998 29.700 -0.149 0.000 1.133 578 E HN 0.272 nan 8.360 nan 0.000 0.414 579 F N 1.966 121.887 119.950 -0.049 0.000 2.293 579 F HA 0.095 3.963 4.527 -1.099 0.000 0.370 579 F C 1.520 177.346 175.800 0.043 0.000 1.090 579 F CA -0.534 57.458 58.000 -0.013 0.000 1.133 579 F CB 1.056 40.030 39.000 -0.043 0.000 1.360 579 F HN 0.405 nan 8.300 nan 0.000 0.489 580 S N 1.148 116.944 115.700 0.161 0.000 2.515 580 S HA 0.217 4.029 4.470 -1.095 0.000 0.231 580 S C 0.797 175.505 174.600 0.180 0.000 0.987 580 S CA 0.290 58.574 58.200 0.140 0.000 0.936 580 S CB 0.001 63.257 63.200 0.095 0.000 0.766 580 S HN 0.495 nan 8.310 nan 0.000 0.528 581 A N 0.982 123.960 122.820 0.264 0.000 2.466 581 A HA 0.582 4.244 4.320 -1.095 0.000 0.291 581 A C -0.152 177.657 177.584 0.374 0.000 1.234 581 A CA -0.665 51.556 52.037 0.307 0.000 0.752 581 A CB 0.221 19.422 19.000 0.336 0.000 1.153 581 A HN 0.968 nan 8.150 nan 0.000 0.458 582 C N 0.944 120.407 119.300 0.271 0.000 3.421 582 C HA 0.499 4.302 4.460 -1.095 0.000 0.194 582 C C -2.685 172.418 174.990 0.189 0.000 1.418 582 C CA -1.892 57.262 59.018 0.226 0.000 1.226 582 C CB -0.176 27.732 27.740 0.281 0.000 1.875 582 C HN 0.574 nan 8.230 nan 0.000 0.561 583 P HA 0.280 nan 4.420 nan 0.000 0.264 583 P C -0.623 176.665 177.300 -0.021 0.000 1.193 583 P CA 0.998 64.030 63.100 -0.113 0.000 0.763 583 P CB 0.456 32.066 31.700 -0.150 0.000 0.810 584 F N 0.041 119.921 119.950 -0.118 0.000 2.588 584 F HA 0.780 4.651 4.527 -1.093 0.000 0.314 584 F C -0.722 174.994 175.800 -0.140 0.000 1.069 584 F CA -1.303 56.639 58.000 -0.097 0.000 0.931 584 F CB 1.568 40.385 39.000 -0.305 0.000 1.260 584 F HN 0.405 nan 8.300 nan 0.000 0.465 585 S N 0.232 116.055 115.700 0.205 0.000 2.579 585 S HA 0.949 4.761 4.470 -1.095 0.000 0.272 585 S C -0.721 173.847 174.600 -0.055 0.000 1.141 585 S CA -0.173 58.069 58.200 0.069 0.000 0.843 585 S CB 1.508 64.814 63.200 0.177 0.000 1.122 585 S HN 1.492 nan 8.310 nan 0.000 0.468 586 G N -0.037 108.679 108.800 -0.139 0.000 3.324 586 G HA2 0.730 4.033 3.960 -1.095 0.000 0.188 586 G HA3 0.730 4.033 3.960 -1.095 0.000 0.188 586 G C -1.513 173.375 174.900 -0.020 0.000 1.384 586 G CA -0.209 44.719 45.100 -0.286 0.000 0.841 586 G HN 1.184 nan 8.290 nan 0.000 0.758 587 W N -1.518 119.780 121.300 -0.002 0.000 3.075 587 W HA 0.787 4.789 4.660 -1.097 0.000 0.334 587 W C -1.555 174.961 176.519 -0.005 0.000 1.243 587 W CA -2.226 55.132 57.345 0.022 0.000 1.170 587 W CB 0.355 29.870 29.460 0.092 0.000 1.452 587 W HN 0.450 nan 8.180 nan 0.000 0.572 588 Y N 2.486 122.973 120.300 0.311 0.000 2.397 588 Y HA 0.290 4.183 4.550 -1.096 0.000 0.335 588 Y C 0.904 176.861 175.900 0.095 0.000 1.213 588 Y CA -0.540 57.620 58.100 0.100 0.000 1.391 588 Y CB 1.184 39.594 38.460 -0.085 0.000 1.293 588 Y HN 0.417 nan 8.280 nan 0.000 0.557 589 M N 2.258 122.002 119.600 0.240 0.000 2.238 589 M HA 0.341 4.164 4.480 -1.095 0.000 0.350 589 M C 1.088 177.379 176.300 -0.015 0.000 1.138 589 M CA -0.075 55.295 55.300 0.116 0.000 1.040 589 M CB 1.349 33.996 32.600 0.078 0.000 1.639 589 M HN 0.875 nan 8.290 nan 0.000 0.451 590 G N 1.531 110.288 108.800 -0.072 0.000 2.574 590 G HA2 -0.338 2.965 3.960 -1.095 0.000 0.220 590 G HA3 -0.338 2.965 3.960 -1.095 0.000 0.220 590 G C 1.161 175.917 174.900 -0.239 0.000 1.173 590 G CA 1.938 46.924 45.100 -0.190 0.000 0.772 590 G HN 0.900 nan 8.290 nan 0.000 0.585 591 T N -0.716 113.737 114.554 -0.169 0.000 2.822 591 T HA -0.106 3.586 4.350 -1.095 0.000 0.270 591 T C 1.942 176.479 174.700 -0.272 0.000 1.064 591 T CA 1.795 63.749 62.100 -0.242 0.000 1.131 591 T CB -0.381 68.309 68.868 -0.296 0.000 0.858 591 T HN 0.561 nan 8.240 nan 0.000 0.483 592 E N 0.821 120.878 120.200 -0.239 0.000 2.085 592 E HA -0.070 3.623 4.350 -1.095 0.000 0.194 592 E C 2.075 178.397 176.600 -0.463 0.000 0.994 592 E CA 1.523 57.785 56.400 -0.230 0.000 0.801 592 E CB -0.296 29.402 29.700 -0.002 0.000 0.743 592 E HN 0.630 nan 8.360 nan 0.000 0.453 593 I N -0.125 120.001 120.570 -0.740 0.000 2.512 593 I HA -0.020 3.493 4.170 -1.095 0.000 0.247 593 I C 2.579 178.121 176.117 -0.958 0.000 1.094 593 I CA 0.771 61.347 61.300 -1.207 0.000 1.427 593 I CB -0.443 36.621 38.000 -1.560 0.000 1.149 593 I HN 0.082 nan 8.210 nan 0.000 0.438 594 G N 0.723 109.180 108.800 -0.572 0.000 2.422 594 G HA2 -0.128 3.175 3.960 -1.095 0.000 0.218 594 G HA3 -0.128 3.175 3.960 -1.095 0.000 0.218 594 G C 1.598 176.437 174.900 -0.100 0.000 1.146 594 G CA 1.031 46.009 45.100 -0.203 0.000 0.769 594 G HN 0.216 nan 8.290 nan 0.000 0.547 595 V N 0.160 119.962 119.914 -0.186 0.000 2.403 595 V HA 0.071 3.533 4.120 -1.095 0.000 0.239 595 V C 2.805 178.824 176.094 -0.124 0.000 1.041 595 V CA 0.979 63.198 62.300 -0.136 0.000 1.051 595 V CB -0.273 31.439 31.823 -0.185 0.000 0.704 595 V HN 0.115 nan 8.190 nan 0.000 0.472 596 R N 0.731 121.121 120.500 -0.183 0.000 2.051 596 R HA -0.033 3.650 4.340 -1.095 0.000 0.225 596 R C 1.973 178.203 176.300 -0.117 0.000 1.155 596 R CA 1.520 57.533 56.100 -0.145 0.000 0.945 596 R CB -1.155 29.045 30.300 -0.166 0.000 0.840 596 R HN 0.473 nan 8.270 nan 0.000 0.432 597 D N 0.102 120.341 120.400 -0.268 0.000 2.144 597 D HA -0.144 3.838 4.640 -1.095 0.000 0.199 597 D C 2.023 178.311 176.300 -0.020 0.000 0.984 597 D CA 1.257 55.092 54.000 -0.274 0.000 0.834 597 D CB -0.222 40.014 40.800 -0.940 0.000 0.955 597 D HN 0.376 nan 8.370 nan 0.000 0.465 598 Y N -0.456 119.736 120.300 -0.181 0.000 2.347 598 Y HA -0.012 3.881 4.550 -1.096 0.000 0.294 598 Y C 2.235 178.173 175.900 0.063 0.000 1.117 598 Y CA 0.178 58.259 58.100 -0.031 0.000 1.184 598 Y CB 0.401 38.818 38.460 -0.072 0.000 1.047 598 Y HN 0.011 nan 8.280 nan 0.000 0.546 599 C N -0.751 118.653 119.300 0.174 0.000 3.065 599 C HA 0.154 3.957 4.460 -1.095 0.000 0.285 599 C C 0.207 175.240 174.990 0.072 0.000 1.257 599 C CA -0.705 58.382 59.018 0.115 0.000 1.691 599 C CB -0.766 27.016 27.740 0.071 0.000 2.089 599 C HN 0.233 nan 8.230 nan 0.000 0.630 600 D N 1.778 122.214 120.400 0.060 0.000 2.488 600 D HA -0.040 3.943 4.640 -1.095 0.000 0.238 600 D C 1.210 177.547 176.300 0.061 0.000 1.138 600 D CA 0.401 54.424 54.000 0.039 0.000 0.873 600 D CB 0.318 41.138 40.800 0.034 0.000 1.183 600 D HN 0.259 nan 8.370 nan 0.000 0.458 601 N N 1.147 119.872 118.700 0.042 0.000 2.205 601 N HA -0.182 3.901 4.740 -1.095 0.000 0.186 601 N C 1.015 176.553 175.510 0.047 0.000 1.015 601 N CA 1.111 54.190 53.050 0.047 0.000 0.862 601 N CB 0.196 38.704 38.487 0.035 0.000 0.986 601 N HN 0.356 nan 8.380 nan 0.000 0.429 602 S N -0.692 115.034 115.700 0.044 0.000 2.593 602 S HA 0.229 4.042 4.470 -1.095 0.000 0.217 602 S C 1.094 175.726 174.600 0.053 0.000 0.966 602 S CA -0.391 57.834 58.200 0.041 0.000 0.914 602 S CB 0.467 63.689 63.200 0.037 0.000 0.776 602 S HN 0.111 nan 8.310 nan 0.000 0.523 603 R N 0.317 120.868 120.500 0.084 0.000 2.893 603 R HA 0.402 4.085 4.340 -1.095 0.000 0.159 603 R C 0.820 177.188 176.300 0.113 0.000 1.366 603 R CA -0.564 55.619 56.100 0.139 0.000 0.929 603 R CB -1.143 29.292 30.300 0.226 0.000 1.796 603 R HN 0.267 nan 8.270 nan 0.000 0.464 604 Y N 1.801 122.197 120.300 0.160 0.000 2.497 604 Y HA -0.053 3.839 4.550 -1.097 0.000 0.292 604 Y C 0.608 176.572 175.900 0.107 0.000 1.137 604 Y CA 1.050 59.241 58.100 0.152 0.000 1.285 604 Y CB -0.533 38.079 38.460 0.252 0.000 0.991 604 Y HN 0.543 nan 8.280 nan 0.000 0.556 605 N N 1.122 119.949 118.700 0.212 0.000 2.684 605 N HA -0.226 3.856 4.740 -1.095 0.000 0.284 605 N C 0.470 176.068 175.510 0.146 0.000 1.067 605 N CA 0.356 53.493 53.050 0.144 0.000 0.791 605 N CB -0.850 37.692 38.487 0.092 0.000 0.934 605 N HN 0.635 nan 8.380 nan 0.000 0.566 606 I N -1.411 119.257 120.570 0.163 0.000 4.018 606 I HA 0.086 3.598 4.170 -1.095 0.000 0.337 606 I C 1.615 177.825 176.117 0.155 0.000 1.327 606 I CA -0.522 60.859 61.300 0.135 0.000 1.100 606 I CB 0.008 38.057 38.000 0.082 0.000 1.025 606 I HN 0.256 nan 8.210 nan 0.000 0.396 607 L N 1.366 122.693 121.223 0.174 0.000 1.990 607 L HA -0.220 3.463 4.340 -1.095 0.000 0.213 607 L C 2.673 179.738 176.870 0.325 0.000 1.072 607 L CA 2.059 57.034 54.840 0.226 0.000 0.755 607 L CB -0.549 41.607 42.059 0.161 0.000 0.889 607 L HN 0.372 nan 8.230 nan 0.000 0.432 608 E N -0.175 120.210 120.200 0.309 0.000 2.049 608 E HA -0.276 3.416 4.350 -1.095 0.000 0.198 608 E C 2.027 178.691 176.600 0.107 0.000 1.007 608 E CA 1.719 58.262 56.400 0.239 0.000 0.809 608 E CB -0.142 29.645 29.700 0.145 0.000 0.749 608 E HN 0.540 nan 8.360 nan 0.000 0.450 609 E N 0.306 120.558 120.200 0.087 0.000 2.049 609 E HA -0.213 3.480 4.350 -1.095 0.000 0.198 609 E C 2.197 178.817 176.600 0.034 0.000 1.007 609 E CA 1.655 58.075 56.400 0.034 0.000 0.809 609 E CB -0.132 29.593 29.700 0.042 0.000 0.749 609 E HN 0.072 nan 8.360 nan 0.000 0.450 610 V N 1.145 121.144 119.914 0.140 0.000 2.407 610 V HA -0.259 3.204 4.120 -1.095 0.000 0.248 610 V C 2.252 178.455 176.094 0.182 0.000 1.055 610 V CA 1.675 64.128 62.300 0.255 0.000 1.049 610 V CB -0.772 31.299 31.823 0.414 0.000 0.662 610 V HN 0.350 nan 8.190 nan 0.000 0.455 611 A N 0.028 122.961 122.820 0.188 0.000 1.877 611 A HA -0.232 3.431 4.320 -1.095 0.000 0.216 611 A C 2.314 179.857 177.584 -0.068 0.000 1.186 611 A CA 1.955 54.084 52.037 0.154 0.000 0.620 611 A CB -0.424 18.722 19.000 0.242 0.000 0.822 611 A HN 0.532 nan 8.150 nan 0.000 0.443 612 K N -0.344 119.972 120.400 -0.139 0.000 2.057 612 K HA -0.118 3.545 4.320 -1.095 0.000 0.207 612 K C 1.865 178.271 176.600 -0.324 0.000 1.049 612 K CA 1.330 57.486 56.287 -0.217 0.000 0.931 612 K CB -0.109 32.278 32.500 -0.187 0.000 0.714 612 K HN 0.186 nan 8.250 nan 0.000 0.440 613 K N 0.443 120.564 120.400 -0.463 0.000 2.283 613 K HA -0.039 3.624 4.320 -1.095 0.000 0.202 613 K C 1.793 177.804 176.600 -0.981 0.000 1.048 613 K CA 1.215 56.923 56.287 -0.965 0.000 0.948 613 K CB -0.014 31.486 32.500 -1.666 0.000 0.742 613 K HN 0.287 nan 8.250 nan 0.000 0.458 614 M N -0.164 119.149 119.600 -0.477 0.000 2.509 614 M HA -0.022 3.800 4.480 -1.095 0.000 0.250 614 M C -0.308 175.873 176.300 -0.198 0.000 1.132 614 M CA 0.169 55.323 55.300 -0.244 0.000 1.080 614 M CB -0.092 32.531 32.600 0.038 0.000 1.408 614 M HN 0.001 nan 8.290 nan 0.000 0.484 615 D N 1.736 122.005 120.400 -0.219 0.000 2.718 615 D HA -0.145 3.838 4.640 -1.095 0.000 0.242 615 D C -1.068 175.166 176.300 -0.109 0.000 1.123 615 D CA 0.412 54.310 54.000 -0.171 0.000 0.690 615 D CB -0.917 39.785 40.800 -0.164 0.000 1.059 615 D HN 0.288 nan 8.370 nan 0.000 0.429 616 L N 0.092 121.260 121.223 -0.091 0.000 2.379 616 L HA 0.393 4.076 4.340 -1.095 0.000 0.269 616 L C 0.899 177.696 176.870 -0.121 0.000 1.084 616 L CA -0.918 53.902 54.840 -0.034 0.000 0.802 616 L CB 0.825 42.941 42.059 0.095 0.000 1.175 616 L HN 0.041 nan 8.230 nan 0.000 0.448 617 D N 2.304 122.664 120.400 -0.067 0.000 2.383 617 D HA 0.116 4.098 4.640 -1.095 0.000 0.245 617 D C 0.426 176.580 176.300 -0.243 0.000 1.263 617 D CA 0.224 54.157 54.000 -0.113 0.000 0.936 617 D CB 0.689 41.475 40.800 -0.024 0.000 1.053 617 D HN 0.365 nan 8.370 nan 0.000 0.507 618 M N 2.617 121.897 119.600 -0.533 0.000 2.505 618 M HA 0.144 3.967 4.480 -1.095 0.000 0.230 618 M C 1.670 177.714 176.300 -0.427 0.000 1.153 618 M CA -0.052 54.605 55.300 -1.072 0.000 0.997 618 M CB 0.409 32.183 32.600 -1.376 0.000 1.606 618 M HN 0.181 nan 8.290 nan 0.000 0.481 619 R N 1.627 122.013 120.500 -0.190 0.000 2.073 619 R HA -0.007 3.675 4.340 -1.095 0.000 0.229 619 R C 0.261 176.582 176.300 0.035 0.000 1.120 619 R CA 0.901 56.962 56.100 -0.066 0.000 0.967 619 R CB -0.027 30.243 30.300 -0.050 0.000 0.862 619 R HN 0.368 nan 8.270 nan 0.000 0.436 620 K N 0.078 120.534 120.400 0.093 0.000 2.324 620 K HA 0.262 3.925 4.320 -1.095 0.000 0.253 620 K C 0.465 177.223 176.600 0.263 0.000 0.932 620 K CA -0.425 55.948 56.287 0.144 0.000 0.799 620 K CB 1.929 34.486 32.500 0.094 0.000 1.154 620 K HN -0.156 nan 8.250 nan 0.000 0.425 621 T N -1.809 112.875 114.554 0.216 0.000 2.867 621 T HA -0.198 3.495 4.350 -1.095 0.000 0.268 621 T C 1.793 176.550 174.700 0.094 0.000 1.057 621 T CA 1.533 63.733 62.100 0.165 0.000 1.136 621 T CB -0.541 68.370 68.868 0.072 0.000 0.874 621 T HN 0.638 nan 8.240 nan 0.000 0.466 622 S N 2.135 117.888 115.700 0.089 0.000 2.537 622 S HA -0.074 3.739 4.470 -1.095 0.000 0.240 622 S C 2.099 176.746 174.600 0.079 0.000 0.981 622 S CA 0.835 59.072 58.200 0.062 0.000 0.948 622 S CB -0.882 62.349 63.200 0.050 0.000 0.759 622 S HN 0.792 nan 8.310 nan 0.000 0.531 623 S N 1.662 117.444 115.700 0.137 0.000 2.527 623 S HA 0.217 4.030 4.470 -1.095 0.000 0.222 623 S C 0.957 175.641 174.600 0.141 0.000 0.985 623 S CA 0.158 58.449 58.200 0.151 0.000 0.921 623 S CB -0.940 62.385 63.200 0.208 0.000 0.772 623 S HN 0.600 nan 8.310 nan 0.000 0.529 624 L N 0.908 122.182 121.223 0.085 0.000 3.717 624 L HA -0.174 3.509 4.340 -1.095 0.000 0.414 624 L C 1.623 178.497 176.870 0.006 0.000 1.228 624 L CA 0.677 55.506 54.840 -0.019 0.000 0.918 624 L CB -2.499 39.561 42.059 0.001 0.000 1.865 624 L HN 0.731 nan 8.230 nan 0.000 0.922 625 W N 0.024 121.343 121.300 0.032 0.000 2.358 625 W HA -0.145 3.857 4.660 -1.096 0.000 0.303 625 W C 1.755 178.305 176.519 0.052 0.000 1.208 625 W CA 1.331 58.700 57.345 0.040 0.000 1.274 625 W CB -0.771 28.706 29.460 0.028 0.000 1.138 625 W HN 0.255 nan 8.180 nan 0.000 0.515 626 K N 0.999 120.890 120.400 -0.848 0.000 2.063 626 K HA -0.183 3.480 4.320 -1.095 0.000 0.208 626 K C 1.515 177.965 176.600 -0.250 0.000 1.048 626 K CA 2.441 58.290 56.287 -0.731 0.000 0.928 626 K CB -0.318 31.605 32.500 -0.962 0.000 0.713 626 K HN 0.081 nan 8.250 nan 0.000 0.442 627 D N 0.430 120.714 120.400 -0.194 0.000 2.117 627 D HA -0.131 3.852 4.640 -1.095 0.000 0.198 627 D C 1.970 178.274 176.300 0.007 0.000 0.982 627 D CA 0.979 54.931 54.000 -0.079 0.000 0.828 627 D CB -0.008 40.752 40.800 -0.066 0.000 0.967 627 D HN 0.188 nan 8.370 nan 0.000 0.464 628 Q N 0.208 120.040 119.800 0.054 0.000 2.084 628 Q HA -0.102 3.580 4.340 -1.095 0.000 0.202 628 Q C 2.286 178.384 176.000 0.164 0.000 0.978 628 Q CA 1.344 57.218 55.803 0.117 0.000 0.844 628 Q CB -0.181 28.650 28.738 0.155 0.000 0.898 628 Q HN 0.301 nan 8.270 nan 0.000 0.426 629 A N 0.907 123.843 122.820 0.193 0.000 1.902 629 A HA -0.184 3.479 4.320 -1.095 0.000 0.217 629 A C 2.059 179.762 177.584 0.198 0.000 1.181 629 A CA 1.120 53.311 52.037 0.257 0.000 0.623 629 A CB -0.699 18.483 19.000 0.303 0.000 0.818 629 A HN 0.340 nan 8.150 nan 0.000 0.443 630 L N 0.202 121.491 121.223 0.110 0.000 2.013 630 L HA -0.185 3.498 4.340 -1.095 0.000 0.212 630 L C 2.439 179.350 176.870 0.069 0.000 1.073 630 L CA 2.253 57.135 54.840 0.070 0.000 0.753 630 L CB -0.631 41.427 42.059 -0.002 0.000 0.890 630 L HN 0.190 nan 8.230 nan 0.000 0.432 631 V N -0.263 119.691 119.914 0.066 0.000 2.287 631 V HA -0.279 3.183 4.120 -1.095 0.000 0.248 631 V C 2.656 178.783 176.094 0.057 0.000 1.053 631 V CA 1.946 64.281 62.300 0.059 0.000 1.027 631 V CB -0.826 31.037 31.823 0.066 0.000 0.646 631 V HN 0.465 nan 8.190 nan 0.000 0.447 632 E N 0.065 120.330 120.200 0.107 0.000 2.085 632 E HA -0.179 3.513 4.350 -1.095 0.000 0.194 632 E C 2.142 178.750 176.600 0.014 0.000 0.994 632 E CA 1.437 57.901 56.400 0.105 0.000 0.801 632 E CB -0.422 29.422 29.700 0.241 0.000 0.743 632 E HN 0.598 nan 8.360 nan 0.000 0.453 633 I N 1.086 121.735 120.570 0.132 0.000 2.286 633 I HA -0.283 3.230 4.170 -1.095 0.000 0.248 633 I C 1.524 177.689 176.117 0.080 0.000 1.115 633 I CA 1.135 62.552 61.300 0.195 0.000 1.392 633 I CB -0.304 37.883 38.000 0.311 0.000 1.065 633 I HN 0.061 nan 8.210 nan 0.000 0.418 634 N N 0.526 119.240 118.700 0.024 0.000 2.416 634 N HA 0.047 4.130 4.740 -1.095 0.000 0.177 634 N C 1.815 177.285 175.510 -0.067 0.000 1.036 634 N CA 0.644 53.682 53.050 -0.020 0.000 0.901 634 N CB 0.082 38.559 38.487 -0.017 0.000 0.976 634 N HN 0.273 nan 8.380 nan 0.000 0.444 635 I N 0.307 120.797 120.570 -0.133 0.000 2.353 635 I HA -0.167 3.345 4.170 -1.095 0.000 0.248 635 I C 2.211 178.142 176.117 -0.309 0.000 1.119 635 I CA 0.538 61.705 61.300 -0.221 0.000 1.417 635 I CB -0.198 37.607 38.000 -0.324 0.000 1.078 635 I HN 0.157 nan 8.210 nan 0.000 0.421 636 A N 0.650 123.209 122.820 -0.436 0.000 1.845 636 A HA -0.160 3.503 4.320 -1.095 0.000 0.215 636 A C 2.417 179.985 177.584 -0.027 0.000 1.195 636 A CA 1.703 53.501 52.037 -0.398 0.000 0.616 636 A CB -1.071 17.512 19.000 -0.696 0.000 0.832 636 A HN 0.182 nan 8.150 nan 0.000 0.443 637 V N 0.298 120.235 119.914 0.038 0.000 2.250 637 V HA -0.338 3.124 4.120 -1.095 0.000 0.250 637 V C 2.628 178.761 176.094 0.065 0.000 1.060 637 V CA 2.320 64.678 62.300 0.097 0.000 1.030 637 V CB -0.865 30.928 31.823 -0.050 0.000 0.643 637 V HN 0.575 nan 8.190 nan 0.000 0.445 638 L N -1.607 119.604 121.223 -0.020 0.000 2.046 638 L HA -0.225 3.458 4.340 -1.095 0.000 0.208 638 L C 2.482 179.393 176.870 0.069 0.000 1.077 638 L CA 2.137 56.972 54.840 -0.007 0.000 0.747 638 L CB -0.709 41.336 42.059 -0.023 0.000 0.896 638 L HN 0.444 nan 8.230 nan 0.000 0.432 639 Y N 0.566 120.823 120.300 -0.072 0.000 2.145 639 Y HA -0.275 3.618 4.550 -1.095 0.000 0.286 639 Y C 2.789 178.687 175.900 -0.003 0.000 1.145 639 Y CA 1.731 59.782 58.100 -0.081 0.000 1.148 639 Y CB -0.306 38.035 38.460 -0.199 0.000 0.981 639 Y HN 0.064 nan 8.280 nan 0.000 0.507 640 S N 0.216 115.913 115.700 -0.005 0.000 2.353 640 S HA -0.188 3.625 4.470 -1.095 0.000 0.222 640 S C 1.801 176.385 174.600 -0.026 0.000 1.035 640 S CA 1.646 59.826 58.200 -0.034 0.000 1.025 640 S CB -0.800 62.494 63.200 0.158 0.000 0.902 640 S HN 0.443 nan 8.310 nan 0.000 0.440 641 F N 1.920 121.817 119.950 -0.087 0.000 2.102 641 F HA -0.117 3.753 4.527 -1.096 0.000 0.298 641 F C 2.696 178.435 175.800 -0.101 0.000 1.105 641 F CA 1.181 59.145 58.000 -0.059 0.000 1.239 641 F CB -0.744 38.245 39.000 -0.019 0.000 0.991 641 F HN 0.229 nan 8.300 nan 0.000 0.474 642 Q N -0.759 119.076 119.800 0.057 0.000 2.124 642 Q HA -0.153 3.530 4.340 -1.095 0.000 0.202 642 Q C 2.346 178.261 176.000 -0.141 0.000 0.977 642 Q CA 1.708 57.485 55.803 -0.043 0.000 0.850 642 Q CB -0.335 28.374 28.738 -0.049 0.000 0.901 642 Q HN 0.277 nan 8.270 nan 0.000 0.429 643 S N 0.985 116.519 115.700 -0.277 0.000 2.402 643 S HA -0.100 3.713 4.470 -1.095 0.000 0.229 643 S C 0.876 175.362 174.600 -0.191 0.000 1.021 643 S CA 1.084 59.093 58.200 -0.317 0.000 0.974 643 S CB -0.025 62.840 63.200 -0.558 0.000 0.800 643 S HN 0.318 nan 8.310 nan 0.000 0.484 644 D N 0.350 120.647 120.400 -0.171 0.000 2.325 644 D HA 0.189 4.171 4.640 -1.095 0.000 0.225 644 D C 0.446 176.681 176.300 -0.109 0.000 1.096 644 D CA 0.156 54.072 54.000 -0.140 0.000 0.844 644 D CB 0.026 40.722 40.800 -0.173 0.000 0.925 644 D HN 0.077 nan 8.370 nan 0.000 0.513 645 K N -0.755 119.590 120.400 -0.091 0.000 3.160 645 K HA -0.142 3.521 4.320 -1.095 0.000 0.280 645 K C -0.910 175.660 176.600 -0.050 0.000 1.154 645 K CA 0.209 56.456 56.287 -0.066 0.000 0.822 645 K CB -1.503 30.960 32.500 -0.063 0.000 1.239 645 K HN 0.025 nan 8.250 nan 0.000 0.489 646 V N 1.475 121.368 119.914 -0.035 0.000 2.439 646 V HA 0.229 3.692 4.120 -1.095 0.000 0.282 646 V C 0.833 177.002 176.094 0.125 0.000 1.039 646 V CA -0.521 61.793 62.300 0.023 0.000 0.913 646 V CB 1.649 33.430 31.823 -0.071 0.000 0.983 646 V HN 0.254 nan 8.190 nan 0.000 0.460 647 T N 6.438 121.030 114.554 0.064 0.000 2.934 647 T HA 0.419 4.111 4.350 -1.095 0.000 0.306 647 T C -0.209 174.555 174.700 0.108 0.000 1.042 647 T CA 0.791 62.861 62.100 -0.050 0.000 1.145 647 T CB 0.109 68.823 68.868 -0.256 0.000 0.982 647 T HN 0.611 nan 8.240 nan 0.000 0.544 648 I N 1.961 122.527 120.570 -0.007 0.000 2.793 648 I HA 0.523 4.036 4.170 -1.095 0.000 0.295 648 I C -1.723 174.410 176.117 0.028 0.000 1.610 648 I CA -0.849 60.495 61.300 0.073 0.000 0.986 648 I CB 1.686 39.680 38.000 -0.010 0.000 1.402 648 I HN 0.467 nan 8.210 nan 0.000 0.500 649 V N 5.207 125.191 119.914 0.117 0.000 2.709 649 V HA 0.509 3.972 4.120 -1.095 0.000 0.308 649 V C -1.100 175.034 176.094 0.065 0.000 1.062 649 V CA -0.230 62.133 62.300 0.106 0.000 0.901 649 V CB 2.270 34.232 31.823 0.231 0.000 1.003 649 V HN 0.874 nan 8.190 nan 0.000 0.425 650 D N 3.752 124.167 120.400 0.025 0.000 2.358 650 D HA 0.193 4.176 4.640 -1.095 0.000 0.244 650 D C 1.255 177.530 176.300 -0.042 0.000 1.163 650 D CA 0.096 54.086 54.000 -0.017 0.000 0.945 650 D CB 0.455 41.213 40.800 -0.070 0.000 1.152 650 D HN 0.742 nan 8.370 nan 0.000 0.451 651 H N -0.255 118.727 119.070 -0.146 0.000 2.491 651 H HA -0.129 3.769 4.556 -1.096 0.000 0.290 651 H C 0.931 176.147 175.328 -0.186 0.000 1.050 651 H CA 1.199 57.130 56.048 -0.195 0.000 1.309 651 H CB -0.510 29.083 29.762 -0.283 0.000 1.392 651 H HN 0.515 nan 8.280 nan 0.000 0.554 652 H N 0.767 119.657 119.070 -0.301 0.000 2.307 652 H HA -0.060 3.839 4.556 -1.095 0.000 0.303 652 H C 2.484 177.792 175.328 -0.033 0.000 1.073 652 H CA 1.377 57.336 56.048 -0.149 0.000 1.338 652 H CB -0.230 29.408 29.762 -0.207 0.000 1.389 652 H HN 0.385 nan 8.280 nan 0.000 0.503 653 S N 0.611 116.363 115.700 0.087 0.000 2.356 653 S HA -0.139 3.674 4.470 -1.095 0.000 0.223 653 S C 2.418 177.084 174.600 0.110 0.000 1.032 653 S CA 1.258 59.509 58.200 0.086 0.000 1.005 653 S CB -0.317 62.923 63.200 0.066 0.000 0.867 653 S HN 0.469 nan 8.310 nan 0.000 0.449 654 A N 0.769 123.654 122.820 0.109 0.000 1.902 654 A HA -0.069 3.594 4.320 -1.095 0.000 0.217 654 A C 2.465 180.146 177.584 0.161 0.000 1.181 654 A CA 2.343 54.465 52.037 0.141 0.000 0.623 654 A CB -1.547 17.527 19.000 0.124 0.000 0.818 654 A HN 0.791 nan 8.150 nan 0.000 0.443 655 T N -2.139 112.496 114.554 0.135 0.000 2.857 655 T HA -0.106 3.587 4.350 -1.095 0.000 0.266 655 T C 1.745 176.573 174.700 0.213 0.000 1.048 655 T CA 1.325 63.529 62.100 0.173 0.000 1.139 655 T CB -0.300 68.641 68.868 0.123 0.000 0.874 655 T HN 0.623 nan 8.240 nan 0.000 0.455 656 E N 1.253 121.551 120.200 0.164 0.000 2.077 656 E HA -0.146 3.547 4.350 -1.095 0.000 0.193 656 E C 2.278 178.965 176.600 0.145 0.000 0.989 656 E CA 1.344 57.829 56.400 0.141 0.000 0.800 656 E CB -0.245 29.520 29.700 0.108 0.000 0.746 656 E HN 0.520 nan 8.360 nan 0.000 0.452 657 S N 0.097 115.893 115.700 0.159 0.000 2.382 657 S HA -0.130 3.683 4.470 -1.095 0.000 0.228 657 S C 1.461 176.181 174.600 0.200 0.000 1.027 657 S CA 0.969 59.264 58.200 0.159 0.000 0.991 657 S CB -0.403 62.893 63.200 0.161 0.000 0.823 657 S HN 0.374 nan 8.310 nan 0.000 0.469 658 F N 2.380 122.396 119.950 0.110 0.000 2.171 658 F HA -0.076 3.794 4.527 -1.095 0.000 0.300 658 F C 1.829 177.724 175.800 0.159 0.000 1.090 658 F CA 0.908 58.992 58.000 0.140 0.000 1.293 658 F CB -0.263 38.800 39.000 0.105 0.000 1.013 658 F HN 0.090 nan 8.300 nan 0.000 0.486 659 I N 0.725 121.356 120.570 0.102 0.000 2.179 659 I HA -0.307 3.206 4.170 -1.095 0.000 0.242 659 I C 2.444 178.531 176.117 -0.050 0.000 1.088 659 I CA 1.532 62.837 61.300 0.009 0.000 1.357 659 I CB -1.347 36.710 38.000 0.095 0.000 1.051 659 I HN 0.217 nan 8.210 nan 0.000 0.409 660 K N 0.132 120.539 120.400 0.012 0.000 2.026 660 K HA -0.280 3.383 4.320 -1.095 0.000 0.208 660 K C 2.362 178.956 176.600 -0.010 0.000 1.048 660 K CA 1.830 58.124 56.287 0.012 0.000 0.929 660 K CB -0.278 32.252 32.500 0.049 0.000 0.713 660 K HN 0.293 nan 8.250 nan 0.000 0.439 661 H N 0.469 119.469 119.070 -0.116 0.000 2.319 661 H HA -0.109 3.790 4.556 -1.095 0.000 0.299 661 H C 2.093 177.296 175.328 -0.209 0.000 1.092 661 H CA 2.418 58.378 56.048 -0.146 0.000 1.302 661 H CB -0.179 29.482 29.762 -0.169 0.000 1.373 661 H HN 0.160 nan 8.280 nan 0.000 0.497 662 M N 0.122 119.442 119.600 -0.467 0.000 2.082 662 M HA -0.213 3.610 4.480 -1.095 0.000 0.258 662 M C 2.084 178.321 176.300 -0.105 0.000 1.069 662 M CA 2.255 57.326 55.300 -0.381 0.000 1.102 662 M CB -0.085 32.305 32.600 -0.350 0.000 1.336 662 M HN 0.503 nan 8.290 nan 0.000 0.404 663 E N -0.215 119.923 120.200 -0.104 0.000 2.051 663 E HA -0.197 3.495 4.350 -1.095 0.000 0.192 663 E C 1.691 178.278 176.600 -0.022 0.000 0.991 663 E CA 1.229 57.606 56.400 -0.038 0.000 0.799 663 E CB -0.329 29.344 29.700 -0.046 0.000 0.748 663 E HN 0.565 nan 8.360 nan 0.000 0.449 664 N N 1.093 119.749 118.700 -0.072 0.000 2.069 664 N HA -0.171 3.912 4.740 -1.095 0.000 0.191 664 N C 1.702 177.153 175.510 -0.098 0.000 1.031 664 N CA 1.005 54.019 53.050 -0.061 0.000 0.852 664 N CB -0.229 38.236 38.487 -0.037 0.000 1.018 664 N HN 0.193 nan 8.380 nan 0.000 0.423 665 E N 0.290 120.351 120.200 -0.232 0.000 2.077 665 E HA -0.146 3.546 4.350 -1.095 0.000 0.193 665 E C 1.927 178.406 176.600 -0.201 0.000 0.989 665 E CA 0.799 57.028 56.400 -0.285 0.000 0.800 665 E CB -0.414 28.984 29.700 -0.502 0.000 0.746 665 E HN 0.500 nan 8.360 nan 0.000 0.452 666 Y N 1.327 121.531 120.300 -0.159 0.000 2.242 666 Y HA -0.156 3.737 4.550 -1.095 0.000 0.291 666 Y C 2.533 178.392 175.900 -0.068 0.000 1.137 666 Y CA 1.803 59.846 58.100 -0.094 0.000 1.181 666 Y CB -0.041 38.373 38.460 -0.077 0.000 0.989 666 Y HN 0.091 nan 8.280 nan 0.000 0.527 667 R N -1.922 118.619 120.500 0.069 0.000 2.275 667 R HA 0.045 3.728 4.340 -1.095 0.000 0.199 667 R C 1.231 177.529 176.300 -0.004 0.000 0.989 667 R CA 1.357 57.476 56.100 0.032 0.000 1.016 667 R CB -0.818 29.497 30.300 0.025 0.000 0.918 667 R HN 0.262 nan 8.270 nan 0.000 0.473 668 C N -0.743 118.539 119.300 -0.030 0.000 3.097 668 C HA 0.377 4.180 4.460 -1.095 0.000 0.335 668 C C 2.042 176.998 174.990 -0.057 0.000 1.283 668 C CA -0.406 58.593 59.018 -0.031 0.000 1.778 668 C CB 0.030 27.763 27.740 -0.011 0.000 2.365 668 C HN 0.511 nan 8.230 nan 0.000 0.627 669 R N 0.237 120.673 120.500 -0.107 0.000 2.469 669 R HA 0.275 3.958 4.340 -1.095 0.000 0.250 669 R C 1.348 177.544 176.300 -0.173 0.000 0.909 669 R CA 0.917 56.935 56.100 -0.138 0.000 1.050 669 R CB 0.463 30.653 30.300 -0.183 0.000 1.256 669 R HN 0.434 nan 8.270 nan 0.000 0.550 670 G N 0.013 108.702 108.800 -0.186 0.000 2.143 670 G HA2 -0.167 3.135 3.960 -1.095 0.000 0.249 670 G HA3 -0.167 3.135 3.960 -1.095 0.000 0.249 670 G C 0.134 174.795 174.900 -0.398 0.000 0.981 670 G CA 0.118 45.098 45.100 -0.201 0.000 0.665 670 G HN 0.806 nan 8.290 nan 0.000 0.528 671 G N -2.431 105.955 108.800 -0.691 0.000 2.337 671 G HA2 0.534 3.837 3.960 -1.095 0.000 0.298 671 G HA3 0.534 3.837 3.960 -1.095 0.000 0.298 671 G C -0.899 173.546 174.900 -0.760 0.000 1.335 671 G CA 0.390 44.794 45.100 -1.161 0.000 0.875 671 G HN 1.872 nan 8.290 nan 0.000 0.579 672 C N 2.202 121.190 119.300 -0.520 0.000 2.887 672 C HA 0.648 4.451 4.460 -1.095 0.000 0.379 672 C C -2.539 172.358 174.990 -0.155 0.000 1.064 672 C CA -1.063 57.810 59.018 -0.242 0.000 1.282 672 C CB 0.914 28.547 27.740 -0.179 0.000 1.749 672 C HN 0.709 nan 8.230 nan 0.000 0.489 673 P HA 0.413 nan 4.420 nan 0.000 0.267 673 P C -0.648 176.544 177.300 -0.181 0.000 1.205 673 P CA 0.556 63.250 63.100 -0.678 0.000 0.765 673 P CB 1.160 32.267 31.700 -0.988 0.000 0.828 674 A N 2.324 125.110 122.820 -0.057 0.000 2.488 674 A HA 0.415 4.077 4.320 -1.095 0.000 0.298 674 A C -1.178 176.466 177.584 0.101 0.000 1.044 674 A CA -0.538 51.568 52.037 0.115 0.000 0.693 674 A CB 1.310 20.517 19.000 0.345 0.000 1.272 674 A HN 0.445 nan 8.150 nan 0.000 0.402 675 D N 1.930 122.381 120.400 0.085 0.000 2.467 675 D HA 0.160 4.143 4.640 -1.095 0.000 0.220 675 D C 0.818 177.256 176.300 0.230 0.000 1.103 675 D CA -0.540 53.542 54.000 0.137 0.000 0.886 675 D CB 0.233 41.070 40.800 0.062 0.000 1.025 675 D HN 0.576 nan 8.370 nan 0.000 0.514 676 W N 3.738 125.077 121.300 0.066 0.000 2.305 676 W HA -0.301 3.702 4.660 -1.095 0.000 0.308 676 W C 1.693 178.247 176.519 0.058 0.000 1.226 676 W CA 1.387 58.761 57.345 0.047 0.000 1.253 676 W CB 0.011 29.476 29.460 0.009 0.000 1.146 676 W HN 0.308 nan 8.180 nan 0.000 0.507 677 V N -0.727 119.488 119.914 0.503 0.000 2.469 677 V HA -0.317 3.146 4.120 -1.095 0.000 0.251 677 V C 1.526 177.740 176.094 0.199 0.000 1.064 677 V CA 2.099 64.631 62.300 0.387 0.000 1.066 677 V CB -0.907 31.144 31.823 0.379 0.000 0.667 677 V HN 0.318 nan 8.190 nan 0.000 0.461 678 W N -1.445 119.852 121.300 -0.005 0.000 2.762 678 W HA 0.241 4.243 4.660 -1.097 0.000 0.265 678 W C 2.165 178.589 176.519 -0.158 0.000 1.263 678 W CA -0.032 57.277 57.345 -0.060 0.000 1.411 678 W CB -0.004 29.440 29.460 -0.027 0.000 1.065 678 W HN 0.074 nan 8.180 nan 0.000 0.609 679 I N -0.121 120.433 120.570 -0.027 0.000 2.353 679 I HA -0.078 3.434 4.170 -1.095 0.000 0.248 679 I C 0.616 176.543 176.117 -0.317 0.000 1.119 679 I CA 0.831 61.987 61.300 -0.240 0.000 1.417 679 I CB -1.477 36.317 38.000 -0.342 0.000 1.078 679 I HN -0.423 nan 8.210 nan 0.000 0.421 680 V N 3.990 123.626 119.914 -0.463 0.000 2.479 680 V HA 0.074 3.537 4.120 -1.095 0.000 0.281 680 V C -1.888 174.024 176.094 -0.302 0.000 1.031 680 V CA -1.061 60.943 62.300 -0.493 0.000 1.038 680 V CB -0.008 31.263 31.823 -0.919 0.000 0.981 680 V HN 0.126 nan 8.190 nan 0.000 0.478 681 P HA 0.069 nan 4.420 nan 0.000 0.267 681 P C -1.772 175.389 177.300 -0.231 0.000 1.201 681 P CA -0.907 62.060 63.100 -0.221 0.000 0.775 681 P CB 0.047 31.619 31.700 -0.213 0.000 0.854 682 P HA -0.026 nan 4.420 nan 0.000 0.242 682 P C 0.015 177.194 177.300 -0.202 0.000 1.197 682 P CA 1.228 64.201 63.100 -0.211 0.000 0.765 682 P CB -0.003 31.566 31.700 -0.218 0.000 0.936 683 M N -5.084 114.359 119.600 -0.262 0.000 2.575 683 M HA 0.507 4.329 4.480 -1.095 0.000 0.284 683 M C -0.282 175.888 176.300 -0.216 0.000 1.253 683 M CA -0.664 54.497 55.300 -0.233 0.000 0.861 683 M CB 1.888 34.325 32.600 -0.272 0.000 1.733 683 M HN -0.381 nan 8.290 nan 0.000 0.462 684 S N 0.513 116.145 115.700 -0.112 0.000 3.477 684 S HA -0.194 3.619 4.470 -1.095 0.000 0.357 684 S C 1.148 175.718 174.600 -0.050 0.000 1.083 684 S CA 0.942 59.120 58.200 -0.036 0.000 1.042 684 S CB -1.962 61.292 63.200 0.091 0.000 0.911 684 S HN 1.209 nan 8.310 nan 0.000 0.490 685 G N 2.260 111.004 108.800 -0.093 0.000 2.649 685 G HA2 -0.363 2.939 3.960 -1.095 0.000 0.220 685 G HA3 -0.363 2.939 3.960 -1.095 0.000 0.220 685 G C 1.466 176.264 174.900 -0.171 0.000 1.189 685 G CA 1.668 46.727 45.100 -0.069 0.000 0.777 685 G HN 1.288 nan 8.290 nan 0.000 0.602 686 S N 0.726 116.066 115.700 -0.599 0.000 2.555 686 S HA 0.040 3.853 4.470 -1.095 0.000 0.230 686 S C 2.121 176.682 174.600 -0.066 0.000 0.978 686 S CA 0.969 58.662 58.200 -0.845 0.000 0.934 686 S CB -0.401 62.068 63.200 -1.218 0.000 0.766 686 S HN 0.775 nan 8.310 nan 0.000 0.533 687 I N 0.637 121.216 120.570 0.015 0.000 3.793 687 I HA 0.231 3.744 4.170 -1.095 0.000 0.315 687 I C 0.384 176.631 176.117 0.218 0.000 1.275 687 I CA -0.224 61.156 61.300 0.133 0.000 1.214 687 I CB -0.637 37.438 38.000 0.124 0.000 1.018 687 I HN 0.223 nan 8.210 nan 0.000 0.439 688 T N -1.477 113.206 114.554 0.217 0.000 2.859 688 T HA 0.447 4.140 4.350 -1.095 0.000 0.281 688 T C -1.497 173.380 174.700 0.294 0.000 1.005 688 T CA -1.937 60.303 62.100 0.234 0.000 1.025 688 T CB 1.803 70.763 68.868 0.153 0.000 0.977 688 T HN -0.091 nan 8.240 nan 0.000 0.458 689 P HA -0.118 nan 4.420 nan 0.000 0.218 689 P C 1.799 179.300 177.300 0.335 0.000 1.148 689 P CA 1.149 64.435 63.100 0.309 0.000 0.822 689 P CB -0.327 31.498 31.700 0.209 0.000 0.784 690 V N -3.755 116.303 119.914 0.240 0.000 2.720 690 V HA -0.193 3.270 4.120 -1.095 0.000 0.256 690 V C 2.383 178.552 176.094 0.125 0.000 1.082 690 V CA 1.219 63.623 62.300 0.174 0.000 1.101 690 V CB -2.257 29.595 31.823 0.049 0.000 0.693 690 V HN -0.106 nan 8.190 nan 0.000 0.479 691 F N 1.762 121.703 119.950 -0.015 0.000 2.161 691 F HA -0.158 3.712 4.527 -1.096 0.000 0.300 691 F C 2.438 178.374 175.800 0.226 0.000 1.089 691 F CA 2.201 60.197 58.000 -0.006 0.000 1.282 691 F CB -0.248 38.652 39.000 -0.168 0.000 1.010 691 F HN 0.275 nan 8.300 nan 0.000 0.485 692 H N -0.937 118.457 119.070 0.539 0.000 2.533 692 H HA 0.094 3.993 4.556 -1.095 0.000 0.271 692 H C 0.234 175.803 175.328 0.402 0.000 1.000 692 H CA 0.162 56.486 56.048 0.459 0.000 1.149 692 H CB -0.134 29.880 29.762 0.420 0.000 1.375 692 H HN 0.253 nan 8.280 nan 0.000 0.582 693 Q N 2.036 122.113 119.800 0.461 0.000 2.340 693 Q HA 0.144 3.827 4.340 -1.095 0.000 0.259 693 Q C -0.575 175.656 176.000 0.384 0.000 0.964 693 Q CA -0.387 55.635 55.803 0.365 0.000 0.900 693 Q CB 0.690 29.607 28.738 0.299 0.000 1.228 693 Q HN 0.236 nan 8.270 nan 0.000 0.449 694 E N 3.555 123.925 120.200 0.284 0.000 2.392 694 E HA 0.227 3.920 4.350 -1.095 0.000 0.264 694 E C -0.504 176.224 176.600 0.214 0.000 1.024 694 E CA 0.354 56.882 56.400 0.213 0.000 0.903 694 E CB 0.783 30.589 29.700 0.178 0.000 0.963 694 E HN 0.601 nan 8.360 nan 0.000 0.432 695 M N 2.479 122.212 119.600 0.221 0.000 2.501 695 M HA 0.392 4.215 4.480 -1.095 0.000 0.293 695 M C -1.116 175.295 176.300 0.185 0.000 1.192 695 M CA -0.667 54.779 55.300 0.243 0.000 0.886 695 M CB 1.797 34.597 32.600 0.333 0.000 1.710 695 M HN 0.227 nan 8.290 nan 0.000 0.457 696 L N 1.887 123.233 121.223 0.205 0.000 2.313 696 L HA 0.504 4.187 4.340 -1.095 0.000 0.283 696 L C -0.467 176.492 176.870 0.149 0.000 1.013 696 L CA -0.406 54.557 54.840 0.206 0.000 0.816 696 L CB 1.472 43.706 42.059 0.292 0.000 1.236 696 L HN 0.710 nan 8.230 nan 0.000 0.419 697 N N 3.134 121.912 118.700 0.130 0.000 2.408 697 N HA 0.538 4.621 4.740 -1.095 0.000 0.280 697 N C -1.672 173.914 175.510 0.127 0.000 1.002 697 N CA -0.415 52.645 53.050 0.018 0.000 0.907 697 N CB 1.208 39.721 38.487 0.043 0.000 1.161 697 N HN 0.486 nan 8.380 nan 0.000 0.488 698 Y N 0.089 120.406 120.300 0.028 0.000 2.638 698 Y HA 0.483 4.376 4.550 -1.095 0.000 0.335 698 Y C -1.238 174.662 175.900 0.001 0.000 1.155 698 Y CA -1.364 56.748 58.100 0.021 0.000 1.046 698 Y CB 0.797 39.282 38.460 0.042 0.000 1.303 698 Y HN 0.178 nan 8.280 nan 0.000 0.460 699 R N 2.418 123.025 120.500 0.177 0.000 2.255 699 R HA 0.646 4.329 4.340 -1.095 0.000 0.326 699 R C -1.385 174.978 176.300 0.105 0.000 0.986 699 R CA -0.662 55.481 56.100 0.072 0.000 0.847 699 R CB 1.402 31.722 30.300 0.033 0.000 1.111 699 R HN 0.681 nan 8.270 nan 0.000 0.452 700 L N 1.287 122.543 121.223 0.056 0.000 2.342 700 L HA 0.494 4.177 4.340 -1.095 0.000 0.271 700 L C 0.329 177.202 176.870 0.005 0.000 1.008 700 L CA -0.765 54.108 54.840 0.054 0.000 0.818 700 L CB 2.260 44.354 42.059 0.059 0.000 1.296 700 L HN 0.502 nan 8.230 nan 0.000 0.427 701 T N 1.742 116.307 114.554 0.017 0.000 2.918 701 T HA 0.545 4.238 4.350 -1.095 0.000 0.286 701 T C -2.565 172.163 174.700 0.046 0.000 1.026 701 T CA -1.807 60.291 62.100 -0.002 0.000 1.031 701 T CB 1.837 70.706 68.868 0.001 0.000 1.046 701 T HN 0.231 nan 8.240 nan 0.000 0.479 702 P HA 0.216 nan 4.420 nan 0.000 0.267 702 P C -1.147 176.054 177.300 -0.164 0.000 1.201 702 P CA -0.002 63.035 63.100 -0.105 0.000 0.775 702 P CB 0.440 32.062 31.700 -0.131 0.000 0.854 703 S N 0.607 116.162 115.700 -0.242 0.000 2.596 703 S HA 0.649 4.461 4.470 -1.095 0.000 0.270 703 S C -1.397 172.982 174.600 -0.369 0.000 1.155 703 S CA -0.847 57.199 58.200 -0.256 0.000 0.827 703 S CB 0.806 63.929 63.200 -0.128 0.000 1.130 703 S HN 0.130 nan 8.310 nan 0.000 0.467 704 F N 1.357 121.234 119.950 -0.123 0.000 2.404 704 F HA 0.582 4.451 4.527 -1.097 0.000 0.354 704 F C 0.805 176.492 175.800 -0.189 0.000 1.122 704 F CA -0.303 57.622 58.000 -0.124 0.000 1.080 704 F CB 1.427 40.334 39.000 -0.156 0.000 1.131 704 F HN 0.512 nan 8.300 nan 0.000 0.471 705 E N 2.430 122.643 120.200 0.021 0.000 2.320 705 E HA 0.303 3.995 4.350 -1.095 0.000 0.264 705 E C -1.194 175.362 176.600 -0.073 0.000 0.923 705 E CA -0.882 55.456 56.400 -0.103 0.000 0.796 705 E CB 2.107 31.785 29.700 -0.037 0.000 1.262 705 E HN 0.498 nan 8.360 nan 0.000 0.428 706 Y N 0.741 121.046 120.300 0.009 0.000 2.300 706 Y HA 0.177 4.069 4.550 -1.097 0.000 0.328 706 Y C 0.952 176.836 175.900 -0.026 0.000 1.270 706 Y CA -0.288 57.804 58.100 -0.013 0.000 1.352 706 Y CB 1.132 39.574 38.460 -0.030 0.000 1.286 706 Y HN 0.297 nan 8.280 nan 0.000 0.536 707 Q N 1.124 121.001 119.800 0.128 0.000 2.418 707 Q HA 0.557 4.240 4.340 -1.095 0.000 0.282 707 Q C -3.130 172.824 176.000 -0.075 0.000 1.044 707 Q CA -2.436 53.376 55.803 0.014 0.000 0.813 707 Q CB 1.747 30.481 28.738 -0.007 0.000 1.428 707 Q HN 0.308 nan 8.270 nan 0.000 0.402 708 P HA 0.070 nan 4.420 nan 0.000 0.267 708 P C -0.915 176.170 177.300 -0.359 0.000 1.200 708 P CA 0.034 63.013 63.100 -0.202 0.000 0.772 708 P CB 0.398 32.002 31.700 -0.160 0.000 0.855 709 D N 3.600 123.675 120.400 -0.542 0.000 2.443 709 D HA -0.028 3.954 4.640 -1.095 0.000 0.239 709 D C -1.083 174.624 176.300 -0.988 0.000 1.136 709 D CA -0.845 52.554 54.000 -1.002 0.000 0.879 709 D CB 0.428 40.209 40.800 -1.698 0.000 1.195 709 D HN 0.277 nan 8.370 nan 0.000 0.443 710 P HA -0.126 nan 4.420 nan 0.000 0.218 710 P C 1.327 178.115 177.300 -0.853 0.000 1.149 710 P CA 1.091 63.599 63.100 -0.987 0.000 0.817 710 P CB -0.152 30.692 31.700 -1.426 0.000 0.785 711 W N 0.524 121.316 121.300 -0.847 0.000 2.848 711 W HA 0.122 4.121 4.660 -1.102 0.000 0.241 711 W C 0.735 177.263 176.519 0.015 0.000 1.289 711 W CA 0.150 57.327 57.345 -0.280 0.000 1.396 711 W CB -1.897 27.551 29.460 -0.020 0.000 1.138 711 W HN -0.143 nan 8.180 nan 0.000 0.677 712 N N 0.029 118.658 118.700 -0.119 0.000 2.234 712 N HA 0.101 4.184 4.740 -1.095 0.000 0.227 712 N C 0.252 175.752 175.510 -0.015 0.000 1.151 712 N CA 0.683 53.741 53.050 0.014 0.000 0.865 712 N CB 0.824 39.263 38.487 -0.080 0.000 1.066 712 N HN 0.181 nan 8.380 nan 0.000 0.515 713 T N -2.123 112.420 114.554 -0.018 0.000 3.177 713 T HA -0.007 3.686 4.350 -1.095 0.000 0.267 713 T C -0.080 174.654 174.700 0.055 0.000 0.858 713 T CA -0.300 61.796 62.100 -0.006 0.000 0.846 713 T CB 0.582 69.403 68.868 -0.077 0.000 1.256 713 T HN 0.185 nan 8.240 nan 0.000 0.601 714 H N 3.302 122.351 119.070 -0.034 0.000 2.803 714 H HA 0.401 4.301 4.556 -1.092 0.000 0.330 714 H C 0.043 175.376 175.328 0.008 0.000 1.057 714 H CA -0.226 55.779 56.048 -0.072 0.000 1.458 714 H CB 0.634 30.303 29.762 -0.156 0.000 1.470 714 H HN 0.094 nan 8.280 nan 0.000 0.560 715 V N 4.027 123.627 119.914 -0.523 0.000 2.270 715 V HA 0.270 3.733 4.120 -1.095 0.000 0.263 715 V C -0.264 175.532 176.094 -0.497 0.000 1.066 715 V CA -1.096 61.027 62.300 -0.296 0.000 0.857 715 V CB -1.012 30.725 31.823 -0.142 0.000 1.099 715 V HN 0.574 nan 8.190 nan 0.000 0.476 716 W N 0.000 121.054 121.300 -0.410 0.000 2.388 716 W HA 0.000 4.000 4.660 -1.100 0.000 0.303 716 W CA 0.000 57.210 57.345 -0.225 0.000 1.226 716 W CB 0.000 29.448 29.460 -0.021 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535