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 3hso_1_B DATA FIRST_RESID 297 DATA SEQUENCE CPRFLKVKNW ETDVVLTDTL HLKSTLETGC TEHICMGSIM LPXXXXXXXX DATA SEQUENCE XVRTKDQLFP LAKEFLDQYY SSIKRFGSKA HMDRLEEVNK EIESTSTYQL DATA SEQUENCE KDTELIYGAK HAWRNASRCV GRIQWSKLQV FDARDCTTAH GMFNYICNHV DATA SEQUENCE KYATNKGNLR SAITIFPQRT DGKHDFRVWN SQLIRYAGYK QPDGSTLGDP DATA SEQUENCE ANVQFTEICI QQGWKAPRGR FDVLPLLLQA NGNDPELFQI PPELVLEVPI DATA SEQUENCE RHPKFDWFKD LGLKWYGLPA VSNMLLEIGG LEFSACPFSG WYMGTEIGVR DATA SEQUENCE DYCDNSRYNI LEEVAKKMDL DMRKTSSLWK DQALVEINIA VLYSFQSDKV DATA SEQUENCE TIVDHHSATE SFIKHMENEY RCRGGCPADW VWIVPPMSGS ITPVFHQEML DATA SEQUENCE NYRLTPSFEY QPDPWNTHVW KG 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 297 C HA 0.000 nan 4.460 nan 0.000 0.325 297 C C 0.000 174.981 174.990 -0.014 0.000 1.270 297 C CA 0.000 59.012 59.018 -0.009 0.000 1.963 297 C CB 0.000 27.733 27.740 -0.012 0.000 2.134 298 P HA 0.281 nan 4.420 nan 0.000 0.271 298 P C 0.815 178.100 177.300 -0.025 0.000 1.220 298 P CA -0.002 63.101 63.100 0.005 0.000 0.768 298 P CB 0.760 32.480 31.700 0.034 0.000 0.848 299 R N 0.856 121.222 120.500 -0.223 0.000 2.117 299 R HA -0.070 4.273 4.340 0.004 0.000 0.243 299 R C 0.068 175.991 176.300 -0.629 0.000 1.143 299 R CA 1.260 57.019 56.100 -0.569 0.000 0.968 299 R CB -0.162 29.565 30.300 -0.956 0.000 0.863 299 R HN 0.473 nan 8.270 nan 0.000 0.444 300 F N -0.338 119.676 119.950 0.108 0.000 2.540 300 F HA 0.451 4.981 4.527 0.004 0.000 0.317 300 F C -0.329 175.512 175.800 0.068 0.000 1.104 300 F CA -0.825 57.242 58.000 0.111 0.000 0.913 300 F CB 1.433 40.467 39.000 0.057 0.000 1.170 300 F HN -0.271 nan 8.300 nan 0.000 0.450 301 L N 4.026 125.377 121.223 0.213 0.000 2.381 301 L HA 0.505 4.847 4.340 0.004 0.000 0.274 301 L C -0.553 176.382 176.870 0.108 0.000 0.988 301 L CA -0.926 53.943 54.840 0.049 0.000 0.824 301 L CB 1.946 43.884 42.059 -0.200 0.000 1.263 301 L HN 0.501 nan 8.230 nan 0.000 0.410 302 K N 3.136 123.579 120.400 0.073 0.000 2.143 302 K HA 0.630 4.953 4.320 0.004 0.000 0.272 302 K C -0.670 175.953 176.600 0.038 0.000 1.001 302 K CA -0.587 55.730 56.287 0.049 0.000 0.915 302 K CB 2.633 35.137 32.500 0.008 0.000 1.047 302 K HN 0.403 nan 8.250 nan 0.000 0.458 303 V N -1.065 118.854 119.914 0.008 0.000 2.735 303 V HA 0.562 4.685 4.120 0.004 0.000 0.310 303 V C -0.524 175.523 176.094 -0.079 0.000 1.061 303 V CA -1.056 61.243 62.300 -0.002 0.000 0.913 303 V CB 1.820 33.655 31.823 0.021 0.000 1.005 303 V HN 0.748 nan 8.190 nan 0.000 0.428 304 K N 3.142 123.501 120.400 -0.069 0.000 2.259 304 K HA 0.440 4.762 4.320 0.004 0.000 0.252 304 K C -0.840 175.686 176.600 -0.125 0.000 0.936 304 K CA -0.676 55.486 56.287 -0.208 0.000 0.810 304 K CB 1.763 33.991 32.500 -0.453 0.000 1.143 304 K HN 0.914 nan 8.250 nan 0.000 0.427 305 N N 3.869 122.494 118.700 -0.124 0.000 2.422 305 N HA 0.087 4.830 4.740 0.004 0.000 0.266 305 N C -0.330 175.170 175.510 -0.017 0.000 1.007 305 N CA -0.274 52.802 53.050 0.043 0.000 0.941 305 N CB 0.507 39.027 38.487 0.055 0.000 1.115 305 N HN 0.659 nan 8.380 nan 0.000 0.492 306 W N 2.120 123.497 121.300 0.129 0.000 3.180 306 W HA 0.129 4.791 4.660 0.003 0.000 0.254 306 W C 1.702 178.269 176.519 0.080 0.000 1.318 306 W CA -0.196 57.217 57.345 0.114 0.000 1.608 306 W CB 0.422 29.977 29.460 0.158 0.000 1.124 306 W HN 0.650 nan 8.180 nan 0.000 0.694 307 E N -0.772 119.557 120.200 0.216 0.000 2.447 307 E HA -0.026 4.327 4.350 0.004 0.000 0.204 307 E C 1.934 178.546 176.600 0.020 0.000 0.977 307 E CA 1.390 57.814 56.400 0.040 0.000 0.950 307 E CB 0.217 29.834 29.700 -0.137 0.000 0.975 307 E HN 0.100 nan 8.360 nan 0.000 0.496 308 T N -3.605 110.961 114.554 0.021 0.000 2.975 308 T HA 0.156 4.508 4.350 0.004 0.000 0.261 308 T C 0.161 174.830 174.700 -0.051 0.000 0.984 308 T CA 0.265 62.357 62.100 -0.014 0.000 0.911 308 T CB 0.187 69.048 68.868 -0.011 0.000 1.127 308 T HN -0.070 nan 8.240 nan 0.000 0.514 309 D N 0.565 120.910 120.400 -0.092 0.000 3.077 309 D HA -0.121 4.521 4.640 0.004 0.000 0.217 309 D C -0.094 176.113 176.300 -0.155 0.000 1.162 309 D CA 0.603 54.504 54.000 -0.166 0.000 0.943 309 D CB -2.073 38.646 40.800 -0.136 0.000 1.122 309 D HN 0.491 nan 8.370 nan 0.000 0.413 310 V N 0.686 120.528 119.914 -0.120 0.000 2.529 310 V HA 0.171 4.294 4.120 0.004 0.000 0.292 310 V C 0.981 176.984 176.094 -0.152 0.000 1.028 310 V CA -0.158 62.072 62.300 -0.117 0.000 1.074 310 V CB 1.540 33.308 31.823 -0.091 0.000 0.958 310 V HN -0.036 nan 8.190 nan 0.000 0.481 311 V N 6.878 126.704 119.914 -0.147 0.000 2.459 311 V HA 0.529 4.652 4.120 0.004 0.000 0.295 311 V C -0.062 175.940 176.094 -0.154 0.000 1.029 311 V CA -0.527 61.681 62.300 -0.154 0.000 0.874 311 V CB 1.620 33.361 31.823 -0.136 0.000 0.985 311 V HN 0.631 nan 8.190 nan 0.000 0.438 312 L N 3.052 124.154 121.223 -0.201 0.000 2.319 312 L HA 0.710 5.052 4.340 0.004 0.000 0.267 312 L C -0.061 176.784 176.870 -0.041 0.000 1.011 312 L CA -0.454 54.245 54.840 -0.235 0.000 0.818 312 L CB 2.424 44.045 42.059 -0.729 0.000 1.316 312 L HN 0.532 nan 8.230 nan 0.000 0.432 313 T N 0.097 114.735 114.554 0.141 0.000 2.786 313 T HA 0.219 4.572 4.350 0.004 0.000 0.283 313 T C -0.936 174.007 174.700 0.406 0.000 0.992 313 T CA -0.450 61.787 62.100 0.228 0.000 0.954 313 T CB 1.320 70.259 68.868 0.120 0.000 0.934 313 T HN 0.441 nan 8.240 nan 0.000 0.440 314 D N 2.155 122.790 120.400 0.391 0.000 2.233 314 D HA 0.276 4.919 4.640 0.004 0.000 0.240 314 D C 0.831 177.333 176.300 0.336 0.000 1.074 314 D CA -0.365 53.824 54.000 0.314 0.000 0.838 314 D CB 1.700 42.676 40.800 0.293 0.000 1.124 314 D HN 0.611 nan 8.370 nan 0.000 0.475 315 T N 1.093 115.765 114.554 0.196 0.000 2.964 315 T HA -0.040 4.312 4.350 0.004 0.000 0.249 315 T C 1.903 176.499 174.700 -0.173 0.000 1.000 315 T CA -0.244 61.874 62.100 0.030 0.000 0.992 315 T CB 0.018 68.895 68.868 0.015 0.000 1.087 315 T HN 0.240 nan 8.240 nan 0.000 0.489 316 L N 3.524 124.698 121.223 -0.082 0.000 2.137 316 L HA -0.193 4.150 4.340 0.004 0.000 0.213 316 L C 2.546 179.231 176.870 -0.309 0.000 1.085 316 L CA 2.044 56.815 54.840 -0.116 0.000 0.760 316 L CB -0.982 41.080 42.059 0.004 0.000 0.893 316 L HN 0.613 nan 8.230 nan 0.000 0.434 317 H N -1.434 117.267 119.070 -0.616 0.000 2.518 317 H HA -0.137 4.421 4.556 0.005 0.000 0.289 317 H C 1.944 176.955 175.328 -0.529 0.000 1.051 317 H CA 1.415 56.769 56.048 -1.156 0.000 1.280 317 H CB -0.751 28.385 29.762 -1.043 0.000 1.380 317 H HN 0.456 nan 8.280 nan 0.000 0.566 318 L N 0.473 121.147 121.223 -0.915 0.000 2.291 318 L HA -0.061 4.281 4.340 0.004 0.000 0.214 318 L C 1.846 178.531 176.870 -0.308 0.000 1.120 318 L CA 0.822 55.309 54.840 -0.588 0.000 0.799 318 L CB -0.123 41.613 42.059 -0.538 0.000 0.925 318 L HN 0.086 nan 8.230 nan 0.000 0.446 319 K N -0.268 119.979 120.400 -0.254 0.000 2.417 319 K HA 0.130 4.453 4.320 0.004 0.000 0.196 319 K C 0.768 177.325 176.600 -0.072 0.000 1.023 319 K CA 0.050 56.261 56.287 -0.127 0.000 1.122 319 K CB 0.340 32.790 32.500 -0.084 0.000 0.850 319 K HN 0.081 nan 8.250 nan 0.000 0.521 320 S N 0.540 116.177 115.700 -0.105 0.000 2.565 320 S HA 0.118 4.591 4.470 0.004 0.000 0.276 320 S C 0.994 175.588 174.600 -0.011 0.000 1.326 320 S CA 0.128 58.325 58.200 -0.006 0.000 1.045 320 S CB 1.125 64.327 63.200 0.003 0.000 0.918 320 S HN 0.298 nan 8.310 nan 0.000 0.505 321 T N 4.349 118.914 114.554 0.019 0.000 3.176 321 T HA 0.342 4.694 4.350 0.004 0.000 0.259 321 T C 0.641 175.352 174.700 0.017 0.000 0.978 321 T CA -0.170 61.935 62.100 0.009 0.000 1.050 321 T CB -0.325 68.548 68.868 0.008 0.000 1.136 321 T HN 0.525 nan 8.240 nan 0.000 0.465 322 L N 1.625 122.863 121.223 0.026 0.000 2.543 322 L HA 0.538 4.881 4.340 0.004 0.000 0.231 322 L C 0.369 177.260 176.870 0.034 0.000 1.194 322 L CA -0.466 54.389 54.840 0.024 0.000 0.823 322 L CB 0.705 42.774 42.059 0.017 0.000 1.374 322 L HN 0.363 nan 8.230 nan 0.000 0.507 323 E N -1.206 119.012 120.200 0.031 0.000 2.254 323 E HA 0.201 4.554 4.350 0.004 0.000 0.258 323 E C 0.162 176.787 176.600 0.041 0.000 1.033 323 E CA -0.153 56.269 56.400 0.036 0.000 0.893 323 E CB 1.446 31.164 29.700 0.030 0.000 1.204 323 E HN 0.665 nan 8.360 nan 0.000 0.425 324 T N -2.945 111.636 114.554 0.046 0.000 3.000 324 T HA 0.275 4.628 4.350 0.004 0.000 0.248 324 T C 1.367 176.094 174.700 0.045 0.000 1.034 324 T CA 0.365 62.495 62.100 0.049 0.000 1.060 324 T CB 0.439 69.343 68.868 0.061 0.000 0.983 324 T HN 0.757 nan 8.240 nan 0.000 0.482 325 G N 0.610 109.436 108.800 0.042 0.000 2.194 325 G HA2 -0.234 3.729 3.960 0.004 0.000 0.236 325 G HA3 -0.234 3.729 3.960 0.004 0.000 0.236 325 G C 0.238 175.164 174.900 0.044 0.000 0.987 325 G CA -0.176 44.950 45.100 0.043 0.000 0.635 325 G HN 0.758 nan 8.290 nan 0.000 0.520 326 C N 1.451 120.777 119.300 0.044 0.000 2.398 326 C HA 0.890 5.352 4.460 0.004 0.000 0.364 326 C C 1.116 176.130 174.990 0.040 0.000 1.219 326 C CA 0.491 59.533 59.018 0.041 0.000 2.312 326 C CB 0.977 28.740 27.740 0.038 0.000 2.428 326 C HN 0.918 nan 8.230 nan 0.000 0.564 327 T N -1.296 113.284 114.554 0.042 0.000 2.724 327 T HA 0.377 4.729 4.350 0.004 0.000 0.274 327 T C 0.552 175.259 174.700 0.011 0.000 0.984 327 T CA -0.511 61.616 62.100 0.045 0.000 1.024 327 T CB 0.807 69.726 68.868 0.084 0.000 1.320 327 T HN 0.617 nan 8.240 nan 0.000 0.555 328 E N -0.403 119.784 120.200 -0.023 0.000 2.265 328 E HA -0.079 4.274 4.350 0.004 0.000 0.196 328 E C 1.203 177.634 176.600 -0.282 0.000 0.996 328 E CA 1.350 57.645 56.400 -0.175 0.000 0.832 328 E CB -0.210 29.322 29.700 -0.280 0.000 0.756 328 E HN 0.713 nan 8.360 nan 0.000 0.491 329 H N -1.387 117.688 119.070 0.008 0.000 2.874 329 H HA 0.395 4.954 4.556 0.004 0.000 0.264 329 H C -0.258 175.074 175.328 0.007 0.000 1.007 329 H CA -0.103 55.949 56.048 0.007 0.000 1.207 329 H CB 1.258 31.024 29.762 0.007 0.000 1.487 329 H HN -0.032 nan 8.280 nan 0.000 0.505 330 I N 0.593 121.224 120.570 0.101 0.000 2.607 330 I HA 0.234 4.407 4.170 0.004 0.000 0.290 330 I C -1.241 174.901 176.117 0.040 0.000 1.129 330 I CA -0.990 60.350 61.300 0.066 0.000 1.042 330 I CB 1.514 39.554 38.000 0.067 0.000 1.242 330 I HN 0.134 nan 8.210 nan 0.000 0.421 331 C N 7.923 127.240 119.300 0.029 0.000 2.255 331 C HA 0.501 4.963 4.460 0.004 0.000 0.326 331 C C 0.751 175.760 174.990 0.031 0.000 1.258 331 C CA -0.528 58.504 59.018 0.023 0.000 1.676 331 C CB 0.096 27.840 27.740 0.007 0.000 2.314 331 C HN 0.831 nan 8.230 nan 0.000 0.509 332 M N 4.997 124.621 119.600 0.040 0.000 2.738 332 M HA 0.184 4.667 4.480 0.004 0.000 0.295 332 M C 1.797 178.135 176.300 0.062 0.000 1.266 332 M CA 0.050 55.380 55.300 0.049 0.000 0.985 332 M CB 0.079 32.709 32.600 0.050 0.000 1.365 332 M HN 1.026 nan 8.290 nan 0.000 0.492 333 G N 0.947 109.782 108.800 0.059 0.000 2.462 333 G HA2 -0.212 3.750 3.960 0.004 0.000 0.220 333 G HA3 -0.212 3.750 3.960 0.004 0.000 0.220 333 G C 1.421 176.393 174.900 0.120 0.000 1.121 333 G CA 1.426 46.574 45.100 0.080 0.000 0.758 333 G HN 0.587 nan 8.290 nan 0.000 0.559 334 S N -0.390 115.375 115.700 0.108 0.000 2.557 334 S HA 0.362 4.835 4.470 0.004 0.000 0.223 334 S C 0.594 175.278 174.600 0.139 0.000 0.969 334 S CA -0.635 57.648 58.200 0.137 0.000 0.927 334 S CB 0.108 63.368 63.200 0.101 0.000 0.806 334 S HN 0.004 nan 8.310 nan 0.000 0.489 335 I N 2.744 123.386 120.570 0.120 0.000 2.416 335 I HA 0.217 4.389 4.170 0.004 0.000 0.288 335 I C 1.582 177.785 176.117 0.142 0.000 1.051 335 I CA -0.091 61.275 61.300 0.109 0.000 1.375 335 I CB 0.250 38.298 38.000 0.079 0.000 1.407 335 I HN 0.302 nan 8.210 nan 0.000 0.516 336 M N 5.191 124.881 119.600 0.150 0.000 2.064 336 M HA -0.085 4.397 4.480 0.004 0.000 0.260 336 M C 0.125 176.490 176.300 0.110 0.000 1.073 336 M CA 1.746 57.156 55.300 0.183 0.000 1.124 336 M CB -0.060 32.638 32.600 0.163 0.000 1.326 336 M HN 0.297 nan 8.290 nan 0.000 0.410 337 L N 1.366 122.619 121.223 0.050 0.000 2.445 337 L HA 0.362 4.704 4.340 0.004 0.000 0.252 337 L C -1.959 174.944 176.870 0.054 0.000 1.105 337 L CA -1.294 53.569 54.840 0.037 0.000 0.943 337 L CB -0.490 41.532 42.059 -0.061 0.000 1.277 337 L HN 0.105 nan 8.230 nan 0.000 0.465 349 R N 1.003 121.502 120.500 -0.001 0.000 2.560 349 R HA 0.592 4.934 4.340 0.004 0.000 0.270 349 R C -0.438 175.874 176.300 0.020 0.000 1.074 349 R CA -0.271 55.835 56.100 0.009 0.000 1.140 349 R CB 1.250 31.555 30.300 0.009 0.000 1.073 349 R HN 0.780 nan 8.270 nan 0.000 0.527 350 T N 1.869 116.439 114.554 0.026 0.000 2.909 350 T HA 0.122 4.475 4.350 0.004 0.000 0.286 350 T C 1.161 175.889 174.700 0.047 0.000 1.002 350 T CA -0.554 61.565 62.100 0.031 0.000 1.074 350 T CB 1.371 70.255 68.868 0.027 0.000 0.984 350 T HN 0.443 nan 8.240 nan 0.000 0.495 351 K N 1.378 121.807 120.400 0.048 0.000 2.052 351 K HA -0.257 4.065 4.320 0.004 0.000 0.215 351 K C 1.846 178.492 176.600 0.077 0.000 1.053 351 K CA 2.245 58.569 56.287 0.063 0.000 0.934 351 K CB -0.145 32.380 32.500 0.041 0.000 0.717 351 K HN 0.657 nan 8.250 nan 0.000 0.450 352 D N 0.513 120.947 120.400 0.055 0.000 2.104 352 D HA -0.194 4.448 4.640 0.004 0.000 0.194 352 D C 1.865 178.208 176.300 0.072 0.000 0.994 352 D CA 1.618 55.654 54.000 0.059 0.000 0.830 352 D CB 0.077 40.899 40.800 0.037 0.000 0.959 352 D HN 0.244 nan 8.370 nan 0.000 0.452 353 Q N -0.916 118.918 119.800 0.057 0.000 2.167 353 Q HA -0.079 4.264 4.340 0.004 0.000 0.202 353 Q C 2.057 178.094 176.000 0.061 0.000 0.970 353 Q CA 0.712 56.545 55.803 0.050 0.000 0.855 353 Q CB -0.042 28.717 28.738 0.035 0.000 0.911 353 Q HN 0.323 nan 8.270 nan 0.000 0.438 354 L N -0.494 120.779 121.223 0.083 0.000 2.131 354 L HA -0.029 4.313 4.340 0.004 0.000 0.206 354 L C 1.883 178.808 176.870 0.092 0.000 1.087 354 L CA 1.320 56.219 54.840 0.099 0.000 0.767 354 L CB -0.429 41.709 42.059 0.131 0.000 0.917 354 L HN 0.099 nan 8.230 nan 0.000 0.441 355 F N 1.812 121.761 119.950 -0.002 0.000 2.134 355 F HA -0.077 4.453 4.527 0.004 0.000 0.299 355 F C -0.557 175.232 175.800 -0.018 0.000 1.097 355 F CA 1.552 59.530 58.000 -0.037 0.000 1.264 355 F CB -1.339 37.632 39.000 -0.048 0.000 1.001 355 F HN 0.188 nan 8.300 nan 0.000 0.479 356 P HA -0.151 nan 4.420 nan 0.000 0.219 356 P C 2.044 179.279 177.300 -0.109 0.000 1.150 356 P CA 1.532 64.583 63.100 -0.081 0.000 0.814 356 P CB -0.159 31.553 31.700 0.019 0.000 0.787 357 L N -0.553 120.636 121.223 -0.058 0.000 2.093 357 L HA -0.090 4.253 4.340 0.004 0.000 0.208 357 L C 2.777 179.645 176.870 -0.004 0.000 1.085 357 L CA 1.424 56.260 54.840 -0.007 0.000 0.755 357 L CB -1.147 40.926 42.059 0.023 0.000 0.904 357 L HN -0.063 nan 8.230 nan 0.000 0.435 358 A N 0.144 122.893 122.820 -0.120 0.000 1.877 358 A HA -0.252 4.070 4.320 0.004 0.000 0.216 358 A C 2.407 179.871 177.584 -0.200 0.000 1.186 358 A CA 1.928 53.862 52.037 -0.172 0.000 0.620 358 A CB -0.441 18.203 19.000 -0.595 0.000 0.822 358 A HN 0.300 nan 8.150 nan 0.000 0.443 359 K N -0.317 119.806 120.400 -0.461 0.000 2.057 359 K HA -0.206 4.116 4.320 0.004 0.000 0.207 359 K C 2.128 178.684 176.600 -0.074 0.000 1.049 359 K CA 1.645 57.716 56.287 -0.359 0.000 0.931 359 K CB -0.189 32.027 32.500 -0.473 0.000 0.714 359 K HN 0.638 nan 8.250 nan 0.000 0.440 360 E N -0.168 120.019 120.200 -0.023 0.000 2.058 360 E HA -0.229 4.123 4.350 0.004 0.000 0.194 360 E C 1.937 178.606 176.600 0.113 0.000 0.997 360 E CA 1.335 57.767 56.400 0.054 0.000 0.801 360 E CB -0.246 29.486 29.700 0.054 0.000 0.746 360 E HN 0.332 nan 8.360 nan 0.000 0.450 361 F N 1.425 121.387 119.950 0.020 0.000 2.069 361 F HA -0.186 4.344 4.527 0.004 0.000 0.298 361 F C 2.023 177.885 175.800 0.103 0.000 1.113 361 F CA 1.560 59.603 58.000 0.072 0.000 1.214 361 F CB -0.407 38.643 39.000 0.084 0.000 0.978 361 F HN 0.004 nan 8.300 nan 0.000 0.474 362 L N -0.093 121.068 121.223 -0.104 0.000 2.201 362 L HA -0.170 4.173 4.340 0.004 0.000 0.212 362 L C 2.054 178.914 176.870 -0.017 0.000 1.105 362 L CA 1.064 55.849 54.840 -0.092 0.000 0.775 362 L CB -0.803 41.332 42.059 0.127 0.000 0.913 362 L HN 0.087 nan 8.230 nan 0.000 0.440 363 D N -0.132 120.299 120.400 0.052 0.000 2.117 363 D HA -0.189 4.453 4.640 0.004 0.000 0.197 363 D C 2.280 178.611 176.300 0.051 0.000 0.987 363 D CA 1.105 55.195 54.000 0.150 0.000 0.829 363 D CB -0.078 40.903 40.800 0.302 0.000 0.961 363 D HN 0.378 nan 8.370 nan 0.000 0.460 364 Q N -0.774 118.992 119.800 -0.056 0.000 2.046 364 Q HA -0.179 4.164 4.340 0.004 0.000 0.200 364 Q C 2.046 177.851 176.000 -0.325 0.000 0.975 364 Q CA 1.036 56.774 55.803 -0.108 0.000 0.836 364 Q CB -0.248 28.474 28.738 -0.026 0.000 0.896 364 Q HN 0.360 nan 8.270 nan 0.000 0.428 365 Y N 0.022 119.866 120.300 -0.761 0.000 2.097 365 Y HA -0.309 4.243 4.550 0.004 0.000 0.282 365 Y C 1.725 177.144 175.900 -0.802 0.000 1.152 365 Y CA 1.603 58.976 58.100 -1.211 0.000 1.136 365 Y CB -0.511 37.204 38.460 -1.242 0.000 0.975 365 Y HN 0.100 nan 8.280 nan 0.000 0.498 366 Y N -0.692 119.185 120.300 -0.705 0.000 2.242 366 Y HA -0.195 4.357 4.550 0.004 0.000 0.291 366 Y C 3.111 178.761 175.900 -0.418 0.000 1.137 366 Y CA 1.850 59.525 58.100 -0.709 0.000 1.181 366 Y CB -0.820 37.044 38.460 -0.993 0.000 0.989 366 Y HN 0.220 nan 8.280 nan 0.000 0.527 367 S N -0.537 115.111 115.700 -0.087 0.000 2.370 367 S HA -0.227 4.246 4.470 0.004 0.000 0.226 367 S C 2.387 176.895 174.600 -0.153 0.000 1.033 367 S CA 1.696 59.880 58.200 -0.027 0.000 1.011 367 S CB -0.701 62.475 63.200 -0.039 0.000 0.852 367 S HN 0.604 nan 8.310 nan 0.000 0.457 368 S N 1.878 117.420 115.700 -0.263 0.000 2.399 368 S HA -0.064 4.408 4.470 0.004 0.000 0.231 368 S C 1.698 176.155 174.600 -0.238 0.000 1.022 368 S CA 1.105 59.188 58.200 -0.195 0.000 0.983 368 S CB -0.983 62.119 63.200 -0.163 0.000 0.803 368 S HN 0.805 nan 8.310 nan 0.000 0.480 369 I N -2.575 117.736 120.570 -0.431 0.000 3.810 369 I HA 0.357 4.530 4.170 0.004 0.000 0.322 369 I C -0.193 175.801 176.117 -0.205 0.000 1.288 369 I CA -0.430 60.650 61.300 -0.367 0.000 1.143 369 I CB -0.297 37.341 38.000 -0.604 0.000 1.012 369 I HN -0.100 nan 8.210 nan 0.000 0.423 370 K N 1.836 122.155 120.400 -0.136 0.000 3.071 370 K HA -0.162 4.160 4.320 0.004 0.000 0.265 370 K C -0.046 176.547 176.600 -0.011 0.000 1.060 370 K CA 0.493 56.751 56.287 -0.050 0.000 0.767 370 K CB -1.536 30.941 32.500 -0.040 0.000 1.241 370 K HN 0.567 nan 8.250 nan 0.000 0.486 371 R N -0.140 120.363 120.500 0.005 0.000 2.659 371 R HA 0.184 4.527 4.340 0.004 0.000 0.418 371 R C 0.020 176.407 176.300 0.145 0.000 1.076 371 R CA -0.477 55.672 56.100 0.082 0.000 1.093 371 R CB -0.104 30.265 30.300 0.116 0.000 1.400 371 R HN 0.142 nan 8.270 nan 0.000 0.583 372 F N 1.088 121.046 119.950 0.012 0.000 2.495 372 F HA 0.316 4.846 4.527 0.004 0.000 0.365 372 F C 1.428 177.316 175.800 0.147 0.000 1.090 372 F CA 1.534 59.578 58.000 0.074 0.000 1.235 372 F CB 0.798 39.808 39.000 0.017 0.000 1.119 372 F HN 0.534 nan 8.300 nan 0.000 0.562 373 G N 3.068 111.701 108.800 -0.278 0.000 2.179 373 G HA2 -0.285 3.677 3.960 0.004 0.000 0.260 373 G HA3 -0.285 3.677 3.960 0.004 0.000 0.260 373 G C 0.242 175.050 174.900 -0.154 0.000 0.977 373 G CA 0.310 45.234 45.100 -0.295 0.000 0.641 373 G HN 1.170 nan 8.290 nan 0.000 0.533 374 S N -0.373 115.286 115.700 -0.069 0.000 2.600 374 S HA 0.489 4.962 4.470 0.004 0.000 0.265 374 S C 1.386 175.922 174.600 -0.106 0.000 1.325 374 S CA 0.542 58.712 58.200 -0.051 0.000 1.002 374 S CB 1.851 65.058 63.200 0.011 0.000 0.921 374 S HN 0.462 nan 8.310 nan 0.000 0.554 375 K N 0.913 121.269 120.400 -0.074 0.000 2.074 375 K HA -0.202 4.120 4.320 0.004 0.000 0.209 375 K C 2.222 178.768 176.600 -0.089 0.000 1.048 375 K CA 1.507 57.745 56.287 -0.082 0.000 0.926 375 K CB -0.921 31.551 32.500 -0.047 0.000 0.713 375 K HN 0.788 nan 8.250 nan 0.000 0.444 376 A N 0.577 123.369 122.820 -0.047 0.000 1.908 376 A HA -0.245 4.078 4.320 0.004 0.000 0.218 376 A C 2.046 179.508 177.584 -0.203 0.000 1.181 376 A CA 1.883 53.910 52.037 -0.016 0.000 0.627 376 A CB -0.984 18.087 19.000 0.119 0.000 0.818 376 A HN 0.651 nan 8.150 nan 0.000 0.445 377 H N -1.326 117.379 119.070 -0.608 0.000 2.319 377 H HA -0.135 4.423 4.556 0.004 0.000 0.299 377 H C 2.072 177.019 175.328 -0.636 0.000 1.092 377 H CA 1.605 56.953 56.048 -1.167 0.000 1.302 377 H CB -0.057 29.150 29.762 -0.925 0.000 1.373 377 H HN 0.342 nan 8.280 nan 0.000 0.497 378 M N 0.665 120.026 119.600 -0.399 0.000 2.132 378 M HA -0.134 4.348 4.480 0.004 0.000 0.263 378 M C 1.691 177.872 176.300 -0.198 0.000 1.065 378 M CA 0.993 56.079 55.300 -0.356 0.000 1.122 378 M CB -0.701 31.723 32.600 -0.293 0.000 1.365 378 M HN 0.313 nan 8.290 nan 0.000 0.411 379 D N 0.136 120.452 120.400 -0.140 0.000 2.123 379 D HA -0.182 4.461 4.640 0.004 0.000 0.196 379 D C 2.104 178.380 176.300 -0.040 0.000 0.992 379 D CA 1.267 55.225 54.000 -0.071 0.000 0.833 379 D CB -0.287 40.491 40.800 -0.038 0.000 0.954 379 D HN 0.135 nan 8.370 nan 0.000 0.455 380 R N 0.752 121.222 120.500 -0.050 0.000 2.075 380 R HA 0.010 4.353 4.340 0.004 0.000 0.232 380 R C 2.379 178.700 176.300 0.035 0.000 1.126 380 R CA 0.833 56.951 56.100 0.030 0.000 0.963 380 R CB -0.865 29.489 30.300 0.091 0.000 0.858 380 R HN 0.193 nan 8.270 nan 0.000 0.435 381 L N 0.256 121.472 121.223 -0.012 0.000 1.990 381 L HA -0.203 4.139 4.340 0.004 0.000 0.213 381 L C 2.415 179.351 176.870 0.111 0.000 1.072 381 L CA 1.952 56.824 54.840 0.054 0.000 0.755 381 L CB -0.619 41.429 42.059 -0.018 0.000 0.889 381 L HN 0.253 nan 8.230 nan 0.000 0.432 382 E N 0.455 120.662 120.200 0.012 0.000 2.051 382 E HA -0.273 4.080 4.350 0.004 0.000 0.192 382 E C 2.008 178.608 176.600 -0.000 0.000 0.991 382 E CA 1.578 57.968 56.400 -0.018 0.000 0.799 382 E CB -0.076 29.594 29.700 -0.049 0.000 0.748 382 E HN 0.377 nan 8.360 nan 0.000 0.449 383 E N -0.564 119.648 120.200 0.019 0.000 2.085 383 E HA -0.184 4.168 4.350 0.004 0.000 0.194 383 E C 1.990 178.624 176.600 0.057 0.000 0.994 383 E CA 1.574 57.995 56.400 0.036 0.000 0.801 383 E CB 0.019 29.751 29.700 0.053 0.000 0.743 383 E HN 0.188 nan 8.360 nan 0.000 0.453 384 V N 1.380 121.338 119.914 0.073 0.000 2.358 384 V HA -0.232 3.891 4.120 0.004 0.000 0.246 384 V C 2.284 178.436 176.094 0.096 0.000 1.047 384 V CA 1.936 64.259 62.300 0.038 0.000 1.035 384 V CB -0.773 30.967 31.823 -0.137 0.000 0.658 384 V HN 0.361 nan 8.190 nan 0.000 0.452 385 N N 0.528 119.327 118.700 0.165 0.000 2.069 385 N HA -0.205 4.537 4.740 0.004 0.000 0.191 385 N C 1.788 177.222 175.510 -0.126 0.000 1.031 385 N CA 1.741 54.697 53.050 -0.156 0.000 0.852 385 N CB -0.185 37.944 38.487 -0.598 0.000 1.018 385 N HN 0.423 nan 8.380 nan 0.000 0.423 386 K N 0.075 120.434 120.400 -0.069 0.000 2.097 386 K HA -0.110 4.213 4.320 0.004 0.000 0.206 386 K C 1.978 178.577 176.600 -0.002 0.000 1.049 386 K CA 1.134 57.394 56.287 -0.046 0.000 0.933 386 K CB -0.115 32.367 32.500 -0.029 0.000 0.717 386 K HN 0.337 nan 8.250 nan 0.000 0.442 387 E N 0.801 121.024 120.200 0.038 0.000 2.051 387 E HA -0.168 4.184 4.350 0.004 0.000 0.192 387 E C 1.961 178.614 176.600 0.088 0.000 0.991 387 E CA 0.989 57.435 56.400 0.078 0.000 0.799 387 E CB 0.032 29.813 29.700 0.135 0.000 0.748 387 E HN 0.218 nan 8.360 nan 0.000 0.449 388 I N 0.733 121.362 120.570 0.099 0.000 2.142 388 I HA -0.266 3.906 4.170 0.004 0.000 0.240 388 I C 2.558 178.705 176.117 0.049 0.000 1.078 388 I CA 1.315 62.680 61.300 0.108 0.000 1.343 388 I CB -0.229 37.857 38.000 0.142 0.000 1.046 388 I HN 0.128 nan 8.210 nan 0.000 0.405 389 E N 1.163 121.364 120.200 0.001 0.000 2.085 389 E HA -0.234 4.119 4.350 0.004 0.000 0.194 389 E C 2.202 178.800 176.600 -0.002 0.000 0.994 389 E CA 2.185 58.574 56.400 -0.019 0.000 0.801 389 E CB -0.111 29.554 29.700 -0.058 0.000 0.743 389 E HN 0.541 nan 8.360 nan 0.000 0.453 390 S N -1.536 114.167 115.700 0.005 0.000 2.388 390 S HA -0.090 4.382 4.470 0.004 0.000 0.223 390 S C 2.136 176.748 174.600 0.019 0.000 1.034 390 S CA 1.307 59.513 58.200 0.009 0.000 0.963 390 S CB -0.574 62.631 63.200 0.008 0.000 0.827 390 S HN 0.397 nan 8.310 nan 0.000 0.481 391 T N -3.268 111.306 114.554 0.033 0.000 3.023 391 T HA 0.395 4.748 4.350 0.004 0.000 0.253 391 T C 0.921 175.644 174.700 0.037 0.000 1.038 391 T CA 0.669 62.790 62.100 0.034 0.000 0.962 391 T CB -0.093 68.800 68.868 0.041 0.000 1.018 391 T HN 0.339 nan 8.240 nan 0.000 0.521 392 S N -0.602 115.127 115.700 0.047 0.000 2.427 392 S HA -0.160 4.313 4.470 0.004 0.000 0.253 392 S C 0.398 175.043 174.600 0.075 0.000 1.246 392 S CA 1.559 59.790 58.200 0.051 0.000 1.421 392 S CB -1.740 61.478 63.200 0.031 0.000 1.769 392 S HN 0.974 nan 8.310 nan 0.000 0.620 393 T N -0.922 113.687 114.554 0.092 0.000 2.591 393 T HA 0.760 5.113 4.350 0.004 0.000 0.274 393 T C -1.840 173.005 174.700 0.242 0.000 0.945 393 T CA 0.192 62.363 62.100 0.118 0.000 1.087 393 T CB 1.471 70.342 68.868 0.005 0.000 1.416 393 T HN 0.723 nan 8.240 nan 0.000 0.514 394 Y N -0.702 119.602 120.300 0.007 0.000 2.689 394 Y HA 0.765 5.318 4.550 0.004 0.000 0.333 394 Y C -1.603 174.307 175.900 0.016 0.000 1.208 394 Y CA -1.238 56.878 58.100 0.027 0.000 1.055 394 Y CB 0.775 39.272 38.460 0.061 0.000 1.304 394 Y HN 0.364 nan 8.280 nan 0.000 0.455 395 Q N 2.202 122.010 119.800 0.013 0.000 2.282 395 Q HA 0.493 4.835 4.340 0.004 0.000 0.260 395 Q C -0.878 175.130 176.000 0.014 0.000 0.964 395 Q CA -0.778 54.986 55.803 -0.066 0.000 0.880 395 Q CB 2.710 31.458 28.738 0.016 0.000 1.286 395 Q HN 0.846 nan 8.270 nan 0.000 0.445 396 L N 2.274 123.470 121.223 -0.045 0.000 2.397 396 L HA 0.200 4.543 4.340 0.004 0.000 0.271 396 L C 0.830 177.727 176.870 0.045 0.000 1.148 396 L CA -0.406 54.465 54.840 0.052 0.000 0.825 396 L CB 0.338 42.407 42.059 0.017 0.000 1.117 396 L HN 0.207 nan 8.230 nan 0.000 0.456 397 K N 1.586 122.015 120.400 0.047 0.000 2.219 397 K HA 0.030 4.352 4.320 0.004 0.000 0.258 397 K C 0.449 177.030 176.600 -0.032 0.000 1.008 397 K CA -0.280 56.013 56.287 0.010 0.000 0.928 397 K CB 0.614 33.116 32.500 0.003 0.000 0.983 397 K HN 0.449 nan 8.250 nan 0.000 0.484 398 D N 0.538 120.923 120.400 -0.026 0.000 2.144 398 D HA -0.138 4.504 4.640 0.004 0.000 0.199 398 D C 1.641 177.914 176.300 -0.045 0.000 0.984 398 D CA 1.887 55.863 54.000 -0.039 0.000 0.834 398 D CB -0.220 40.565 40.800 -0.024 0.000 0.955 398 D HN 0.714 nan 8.370 nan 0.000 0.465 399 T N -1.107 113.421 114.554 -0.044 0.000 2.788 399 T HA -0.124 4.229 4.350 0.004 0.000 0.268 399 T C 1.789 176.422 174.700 -0.113 0.000 1.044 399 T CA 1.059 63.142 62.100 -0.028 0.000 1.139 399 T CB -0.331 68.554 68.868 0.028 0.000 0.867 399 T HN 0.201 nan 8.240 nan 0.000 0.454 400 E N 0.702 120.729 120.200 -0.287 0.000 2.107 400 E HA 0.064 4.417 4.350 0.004 0.000 0.191 400 E C 2.049 178.685 176.600 0.060 0.000 0.982 400 E CA 0.640 56.859 56.400 -0.301 0.000 0.809 400 E CB -0.252 29.312 29.700 -0.227 0.000 0.756 400 E HN 0.311 nan 8.360 nan 0.000 0.459 401 L N 1.044 122.249 121.223 -0.030 0.000 2.017 401 L HA -0.164 4.178 4.340 0.004 0.000 0.208 401 L C 2.022 178.858 176.870 -0.057 0.000 1.073 401 L CA 1.531 56.310 54.840 -0.101 0.000 0.745 401 L CB -0.157 41.798 42.059 -0.173 0.000 0.894 401 L HN 0.111 nan 8.230 nan 0.000 0.432 402 I N -1.673 118.892 120.570 -0.008 0.000 2.179 402 I HA -0.344 3.828 4.170 0.004 0.000 0.242 402 I C 2.404 178.608 176.117 0.145 0.000 1.088 402 I CA 1.789 63.105 61.300 0.027 0.000 1.357 402 I CB -0.533 37.482 38.000 0.025 0.000 1.051 402 I HN 0.362 nan 8.210 nan 0.000 0.409 403 Y N 1.779 122.153 120.300 0.124 0.000 2.181 403 Y HA -0.190 4.363 4.550 0.004 0.000 0.288 403 Y C 2.372 178.473 175.900 0.335 0.000 1.146 403 Y CA 1.575 59.841 58.100 0.278 0.000 1.164 403 Y CB -0.873 37.747 38.460 0.266 0.000 0.982 403 Y HN 0.087 nan 8.280 nan 0.000 0.515 404 G N 0.153 109.142 108.800 0.315 0.000 2.514 404 G HA2 -0.347 3.616 3.960 0.004 0.000 0.217 404 G HA3 -0.347 3.616 3.960 0.004 0.000 0.217 404 G C 1.844 176.715 174.900 -0.047 0.000 1.198 404 G CA 1.444 46.625 45.100 0.134 0.000 0.780 404 G HN 0.638 nan 8.290 nan 0.000 0.565 405 A N 0.509 123.286 122.820 -0.071 0.000 1.902 405 A HA -0.008 4.315 4.320 0.004 0.000 0.217 405 A C 2.318 179.934 177.584 0.053 0.000 1.181 405 A CA 2.039 54.023 52.037 -0.087 0.000 0.623 405 A CB -0.367 18.587 19.000 -0.075 0.000 0.818 405 A HN 0.397 nan 8.150 nan 0.000 0.443 406 K N -1.458 119.016 120.400 0.123 0.000 2.097 406 K HA -0.165 4.157 4.320 0.004 0.000 0.206 406 K C 1.912 178.570 176.600 0.097 0.000 1.049 406 K CA 1.732 58.167 56.287 0.247 0.000 0.933 406 K CB -0.269 32.403 32.500 0.287 0.000 0.717 406 K HN 0.665 nan 8.250 nan 0.000 0.442 407 H N -0.290 118.713 119.070 -0.112 0.000 2.436 407 H HA 0.066 4.624 4.556 0.004 0.000 0.294 407 H C 1.862 177.068 175.328 -0.204 0.000 1.048 407 H CA 1.068 56.948 56.048 -0.281 0.000 1.353 407 H CB 0.017 29.511 29.762 -0.447 0.000 1.414 407 H HN 0.234 nan 8.280 nan 0.000 0.536 408 A N 0.452 123.196 122.820 -0.127 0.000 1.908 408 A HA -0.219 4.104 4.320 0.004 0.000 0.218 408 A C 2.021 179.636 177.584 0.052 0.000 1.181 408 A CA 1.578 53.444 52.037 -0.284 0.000 0.627 408 A CB -0.913 17.536 19.000 -0.918 0.000 0.818 408 A HN 0.602 nan 8.150 nan 0.000 0.445 409 W N 0.698 121.995 121.300 -0.005 0.000 2.379 409 W HA -0.074 4.588 4.660 0.004 0.000 0.307 409 W C 2.374 178.836 176.519 -0.095 0.000 1.200 409 W CA 1.344 58.706 57.345 0.028 0.000 1.297 409 W CB -0.757 28.720 29.460 0.028 0.000 1.140 409 W HN 0.358 nan 8.180 nan 0.000 0.507 410 R N 0.288 120.671 120.500 -0.195 0.000 2.119 410 R HA -0.215 4.128 4.340 0.004 0.000 0.246 410 R C 1.472 177.572 176.300 -0.334 0.000 1.146 410 R CA 1.938 57.675 56.100 -0.606 0.000 0.962 410 R CB -0.571 28.966 30.300 -1.271 0.000 0.863 410 R HN 0.095 nan 8.270 nan 0.000 0.442 411 N N 0.028 118.608 118.700 -0.200 0.000 2.461 411 N HA 0.027 4.770 4.740 0.004 0.000 0.188 411 N C -0.573 174.897 175.510 -0.067 0.000 1.134 411 N CA 0.566 53.538 53.050 -0.129 0.000 0.878 411 N CB 0.646 39.072 38.487 -0.101 0.000 0.972 411 N HN 0.167 nan 8.380 nan 0.000 0.456 412 A N 0.900 123.727 122.820 0.011 0.000 2.544 412 A HA 0.202 4.525 4.320 0.004 0.000 0.301 412 A C 1.402 178.984 177.584 -0.005 0.000 1.368 412 A CA -0.326 51.732 52.037 0.034 0.000 1.045 412 A CB -0.134 18.947 19.000 0.135 0.000 1.129 412 A HN 0.256 nan 8.150 nan 0.000 0.540 413 S N 2.699 118.358 115.700 -0.067 0.000 2.469 413 S HA -0.152 4.321 4.470 0.004 0.000 0.238 413 S C 1.414 175.986 174.600 -0.046 0.000 0.998 413 S CA 1.099 59.262 58.200 -0.062 0.000 0.957 413 S CB -0.203 62.930 63.200 -0.110 0.000 0.764 413 S HN 0.754 nan 8.310 nan 0.000 0.514 414 R N -0.418 120.027 120.500 -0.091 0.000 2.334 414 R HA 0.278 4.620 4.340 0.004 0.000 0.216 414 R C 0.105 176.436 176.300 0.052 0.000 0.905 414 R CA -0.009 56.059 56.100 -0.053 0.000 1.064 414 R CB -0.070 30.008 30.300 -0.371 0.000 1.046 414 R HN 0.425 nan 8.270 nan 0.000 0.508 415 C N 0.726 120.043 119.300 0.029 0.000 2.265 415 C HA 0.221 4.683 4.460 0.004 0.000 0.332 415 C C 1.956 176.931 174.990 -0.025 0.000 1.248 415 C CA -0.649 58.412 59.018 0.072 0.000 1.727 415 C CB 0.480 28.332 27.740 0.186 0.000 2.348 415 C HN 0.277 nan 8.230 nan 0.000 0.519 416 V N 6.045 125.895 119.914 -0.107 0.000 3.041 416 V HA 0.142 4.264 4.120 0.004 0.000 0.260 416 V C 1.938 178.070 176.094 0.063 0.000 1.105 416 V CA 2.260 64.407 62.300 -0.255 0.000 1.125 416 V CB -0.238 31.442 31.823 -0.239 0.000 0.730 416 V HN 1.083 nan 8.190 nan 0.000 0.479 417 G N -0.676 108.190 108.800 0.110 0.000 3.262 417 G HA2 -0.022 3.941 3.960 0.004 0.000 0.228 417 G HA3 -0.022 3.941 3.960 0.004 0.000 0.228 417 G C 1.318 176.244 174.900 0.043 0.000 1.197 417 G CA -0.278 44.895 45.100 0.122 0.000 0.819 417 G HN 0.452 nan 8.290 nan 0.000 0.531 418 R N -0.280 120.189 120.500 -0.051 0.000 2.307 418 R HA 0.199 4.542 4.340 0.004 0.000 0.199 418 R C 2.035 177.831 176.300 -0.840 0.000 1.000 418 R CA -0.102 55.691 56.100 -0.511 0.000 1.023 418 R CB -0.138 29.967 30.300 -0.325 0.000 0.908 418 R HN 0.437 nan 8.270 nan 0.000 0.473 419 I N 1.158 121.331 120.570 -0.661 0.000 2.399 419 I HA -0.301 3.871 4.170 0.004 0.000 0.254 419 I C 1.372 177.302 176.117 -0.312 0.000 1.146 419 I CA 1.419 62.456 61.300 -0.438 0.000 1.412 419 I CB 0.164 38.113 38.000 -0.085 0.000 1.076 419 I HN 0.223 nan 8.210 nan 0.000 0.432 420 Q N 0.484 120.059 119.800 -0.376 0.000 2.444 420 Q HA -0.128 4.214 4.340 0.004 0.000 0.206 420 Q C 1.685 177.217 176.000 -0.780 0.000 0.948 420 Q CA 0.674 56.257 55.803 -0.368 0.000 0.946 420 Q CB -0.242 28.455 28.738 -0.069 0.000 1.027 420 Q HN 0.807 nan 8.270 nan 0.000 0.513 421 W N 1.121 121.716 121.300 -1.176 0.000 2.350 421 W HA -0.183 4.479 4.660 0.004 0.000 0.289 421 W C 1.319 177.527 176.519 -0.519 0.000 1.215 421 W CA 1.466 57.953 57.345 -1.430 0.000 1.236 421 W CB -1.156 27.642 29.460 -1.104 0.000 1.130 421 W HN 0.148 nan 8.180 nan 0.000 0.541 422 S N 0.848 115.700 115.700 -1.413 0.000 2.561 422 S HA 0.023 4.495 4.470 0.004 0.000 0.225 422 S C 0.445 174.768 174.600 -0.462 0.000 0.977 422 S CA 0.322 57.813 58.200 -1.181 0.000 0.926 422 S CB -0.328 62.012 63.200 -1.432 0.000 0.769 422 S HN 0.062 nan 8.310 nan 0.000 0.533 423 K N 1.616 121.850 120.400 -0.276 0.000 2.356 423 K HA 0.590 4.913 4.320 0.004 0.000 0.243 423 K C -1.242 175.438 176.600 0.134 0.000 1.072 423 K CA -0.196 56.059 56.287 -0.053 0.000 1.014 423 K CB 1.076 33.577 32.500 0.002 0.000 1.523 423 K HN 0.272 nan 8.250 nan 0.000 0.455 424 L N 1.438 122.721 121.223 0.100 0.000 2.470 424 L HA 0.382 4.724 4.340 0.004 0.000 0.268 424 L C -1.399 175.446 176.870 -0.043 0.000 0.964 424 L CA -0.601 54.315 54.840 0.127 0.000 0.839 424 L CB 2.062 44.269 42.059 0.246 0.000 1.276 424 L HN 0.326 nan 8.230 nan 0.000 0.403 425 Q N 3.124 122.844 119.800 -0.134 0.000 2.307 425 Q HA 0.501 4.844 4.340 0.004 0.000 0.259 425 Q C -1.466 174.161 176.000 -0.622 0.000 0.998 425 Q CA -0.018 55.524 55.803 -0.434 0.000 0.923 425 Q CB 1.078 29.433 28.738 -0.639 0.000 1.196 425 Q HN 0.534 nan 8.270 nan 0.000 0.416 426 V N 6.241 125.816 119.914 -0.566 0.000 2.350 426 V HA 0.376 4.499 4.120 0.004 0.000 0.276 426 V C -0.658 175.085 176.094 -0.586 0.000 1.028 426 V CA -0.532 61.492 62.300 -0.460 0.000 0.860 426 V CB 0.309 31.984 31.823 -0.246 0.000 0.990 426 V HN 0.617 nan 8.190 nan 0.000 0.453 427 F N 2.776 122.586 119.950 -0.233 0.000 2.391 427 F HA 0.357 4.887 4.527 0.004 0.000 0.359 427 F C 0.544 176.171 175.800 -0.288 0.000 1.122 427 F CA -1.055 56.809 58.000 -0.228 0.000 1.120 427 F CB 0.941 39.816 39.000 -0.209 0.000 1.142 427 F HN 0.420 nan 8.300 nan 0.000 0.483 428 D N 3.373 123.734 120.400 -0.064 0.000 2.393 428 D HA 0.312 4.955 4.640 0.004 0.000 0.232 428 D C 0.263 176.391 176.300 -0.286 0.000 1.192 428 D CA 0.072 53.965 54.000 -0.179 0.000 0.882 428 D CB 1.057 41.794 40.800 -0.105 0.000 1.038 428 D HN 0.607 nan 8.370 nan 0.000 0.499 429 A N 4.551 127.013 122.820 -0.597 0.000 2.577 429 A HA 0.146 4.468 4.320 0.004 0.000 0.280 429 A C 1.621 178.936 177.584 -0.448 0.000 1.331 429 A CA -0.367 51.077 52.037 -0.988 0.000 0.935 429 A CB -0.068 17.841 19.000 -1.819 0.000 1.082 429 A HN 0.532 nan 8.150 nan 0.000 0.525 430 R N 0.454 120.808 120.500 -0.243 0.000 2.280 430 R HA -0.070 4.273 4.340 0.004 0.000 0.207 430 R C 0.635 176.901 176.300 -0.057 0.000 1.043 430 R CA 1.127 57.149 56.100 -0.129 0.000 1.006 430 R CB 0.008 30.269 30.300 -0.065 0.000 0.885 430 R HN 0.648 nan 8.270 nan 0.000 0.467 431 D N -0.507 119.897 120.400 0.006 0.000 2.349 431 D HA -0.066 4.576 4.640 0.004 0.000 0.224 431 D C 0.355 176.748 176.300 0.154 0.000 1.029 431 D CA -0.191 53.860 54.000 0.084 0.000 0.879 431 D CB -0.516 40.354 40.800 0.115 0.000 0.906 431 D HN 0.010 nan 8.370 nan 0.000 0.528 432 C N 1.323 120.720 119.300 0.162 0.000 2.644 432 C HA 0.430 4.893 4.460 0.004 0.000 0.417 432 C C 1.841 177.032 174.990 0.335 0.000 1.304 432 C CA 0.782 59.993 59.018 0.322 0.000 2.035 432 C CB -0.064 27.935 27.740 0.432 0.000 2.673 432 C HN 0.575 nan 8.230 nan 0.000 0.602 433 T N 0.489 115.270 114.554 0.379 0.000 2.993 433 T HA 0.258 4.611 4.350 0.004 0.000 0.260 433 T C 0.341 175.214 174.700 0.289 0.000 0.939 433 T CA 0.635 62.966 62.100 0.385 0.000 0.886 433 T CB -0.126 68.882 68.868 0.234 0.000 1.209 433 T HN 0.883 nan 8.240 nan 0.000 0.518 434 T N -1.612 113.091 114.554 0.248 0.000 2.887 434 T HA 0.816 5.169 4.350 0.004 0.000 0.292 434 T C 1.352 176.135 174.700 0.139 0.000 1.087 434 T CA -0.223 61.970 62.100 0.156 0.000 1.009 434 T CB 1.507 70.485 68.868 0.183 0.000 1.203 434 T HN 0.102 nan 8.240 nan 0.000 0.518 435 A N -0.076 122.808 122.820 0.106 0.000 1.969 435 A HA 0.023 4.346 4.320 0.004 0.000 0.218 435 A C 1.943 179.512 177.584 -0.027 0.000 1.169 435 A CA 1.497 53.572 52.037 0.064 0.000 0.635 435 A CB -1.346 17.742 19.000 0.147 0.000 0.810 435 A HN 0.994 nan 8.150 nan 0.000 0.445 436 H N -0.584 118.568 119.070 0.136 0.000 2.387 436 H HA -0.008 4.551 4.556 0.004 0.000 0.299 436 H C 2.369 177.701 175.328 0.007 0.000 1.090 436 H CA 1.542 57.609 56.048 0.031 0.000 1.332 436 H CB -0.292 29.578 29.762 0.181 0.000 1.386 436 H HN 0.477 nan 8.280 nan 0.000 0.516 437 G N 0.077 109.001 108.800 0.207 0.000 2.418 437 G HA2 -0.268 3.695 3.960 0.004 0.000 0.217 437 G HA3 -0.268 3.695 3.960 0.004 0.000 0.217 437 G C 1.599 176.651 174.900 0.253 0.000 1.158 437 G CA 1.057 46.282 45.100 0.208 0.000 0.771 437 G HN 0.297 nan 8.290 nan 0.000 0.545 438 M N -0.611 119.078 119.600 0.149 0.000 2.132 438 M HA 0.083 4.566 4.480 0.004 0.000 0.263 438 M C 2.289 178.632 176.300 0.072 0.000 1.065 438 M CA 0.974 56.318 55.300 0.072 0.000 1.122 438 M CB -0.371 32.028 32.600 -0.334 0.000 1.365 438 M HN 0.228 nan 8.290 nan 0.000 0.411 439 F N 1.753 121.477 119.950 -0.377 0.000 2.091 439 F HA -0.290 4.240 4.527 0.004 0.000 0.299 439 F C 2.052 177.738 175.800 -0.190 0.000 1.103 439 F CA 2.184 59.890 58.000 -0.489 0.000 1.228 439 F CB -0.587 37.733 39.000 -1.133 0.000 0.984 439 F HN 0.185 nan 8.300 nan 0.000 0.477 440 N N -1.000 117.578 118.700 -0.204 0.000 2.142 440 N HA -0.230 4.513 4.740 0.004 0.000 0.186 440 N C 1.905 177.268 175.510 -0.244 0.000 1.023 440 N CA 1.658 54.537 53.050 -0.286 0.000 0.852 440 N CB -0.657 37.731 38.487 -0.165 0.000 0.998 440 N HN 0.334 nan 8.380 nan 0.000 0.424 441 Y N 0.574 120.845 120.300 -0.047 0.000 2.207 441 Y HA -0.083 4.470 4.550 0.004 0.000 0.287 441 Y C 2.067 177.923 175.900 -0.074 0.000 1.156 441 Y CA 1.198 59.280 58.100 -0.030 0.000 1.182 441 Y CB -0.228 38.337 38.460 0.175 0.000 0.979 441 Y HN 0.169 nan 8.280 nan 0.000 0.521 442 I N -2.019 118.613 120.570 0.103 0.000 2.500 442 I HA -0.283 3.890 4.170 0.004 0.000 0.252 442 I C 2.192 178.232 176.117 -0.129 0.000 1.142 442 I CA 0.506 61.816 61.300 0.015 0.000 1.451 442 I CB -0.319 37.690 38.000 0.014 0.000 1.093 442 I HN 0.248 nan 8.210 nan 0.000 0.430 443 C N 0.837 119.951 119.300 -0.310 0.000 2.429 443 C HA -0.141 4.322 4.460 0.004 0.000 0.277 443 C C 2.598 177.486 174.990 -0.170 0.000 1.262 443 C CA 0.869 59.699 59.018 -0.314 0.000 1.733 443 C CB -1.354 26.077 27.740 -0.515 0.000 2.010 443 C HN 0.550 nan 8.230 nan 0.000 0.483 444 N N -0.083 118.503 118.700 -0.189 0.000 2.166 444 N HA -0.142 4.601 4.740 0.004 0.000 0.186 444 N C 1.442 176.858 175.510 -0.157 0.000 1.019 444 N CA 1.461 54.394 53.050 -0.195 0.000 0.856 444 N CB -0.850 37.458 38.487 -0.299 0.000 0.993 444 N HN 0.765 nan 8.380 nan 0.000 0.426 445 H N 0.305 119.214 119.070 -0.267 0.000 2.321 445 H HA -0.024 4.535 4.556 0.004 0.000 0.300 445 H C 1.796 177.154 175.328 0.050 0.000 1.087 445 H CA 1.583 57.549 56.048 -0.136 0.000 1.319 445 H CB 0.123 29.851 29.762 -0.058 0.000 1.379 445 H HN -0.088 nan 8.280 nan 0.000 0.501 446 V N 0.896 120.950 119.914 0.233 0.000 2.407 446 V HA -0.228 3.895 4.120 0.004 0.000 0.248 446 V C 2.474 178.644 176.094 0.128 0.000 1.055 446 V CA 2.177 64.572 62.300 0.158 0.000 1.049 446 V CB -0.473 31.360 31.823 0.016 0.000 0.662 446 V HN 0.413 nan 8.190 nan 0.000 0.455 447 K N -0.973 119.475 120.400 0.080 0.000 2.031 447 K HA -0.185 4.137 4.320 0.004 0.000 0.205 447 K C 2.269 178.923 176.600 0.090 0.000 1.049 447 K CA 1.482 57.803 56.287 0.057 0.000 0.939 447 K CB -0.289 32.222 32.500 0.019 0.000 0.717 447 K HN 0.496 nan 8.250 nan 0.000 0.438 448 Y N 1.060 121.378 120.300 0.030 0.000 2.070 448 Y HA -0.284 4.269 4.550 0.004 0.000 0.280 448 Y C 2.023 177.988 175.900 0.109 0.000 1.148 448 Y CA 2.036 60.184 58.100 0.079 0.000 1.125 448 Y CB -0.582 37.965 38.460 0.145 0.000 0.975 448 Y HN 0.144 nan 8.280 nan 0.000 0.492 449 A N -0.470 122.524 122.820 0.290 0.000 1.883 449 A HA -0.217 4.105 4.320 0.004 0.000 0.217 449 A C 2.228 179.871 177.584 0.098 0.000 1.186 449 A CA 2.502 54.671 52.037 0.220 0.000 0.624 449 A CB -1.463 17.752 19.000 0.359 0.000 0.822 449 A HN 0.564 nan 8.150 nan 0.000 0.444 450 T N -0.327 114.287 114.554 0.100 0.000 2.674 450 T HA -0.151 4.201 4.350 0.004 0.000 0.265 450 T C 1.131 175.834 174.700 0.004 0.000 1.039 450 T CA 1.552 63.694 62.100 0.070 0.000 1.150 450 T CB -0.437 68.471 68.868 0.066 0.000 0.864 450 T HN 0.669 nan 8.240 nan 0.000 0.427 451 N N 0.949 119.623 118.700 -0.044 0.000 2.727 451 N HA -0.218 4.524 4.740 0.004 0.000 0.249 451 N C -0.246 175.233 175.510 -0.052 0.000 1.048 451 N CA 0.802 53.800 53.050 -0.088 0.000 0.714 451 N CB -1.537 36.855 38.487 -0.159 0.000 0.959 451 N HN 0.604 nan 8.380 nan 0.000 0.544 452 K N -2.459 117.924 120.400 -0.028 0.000 3.088 452 K HA -0.233 4.090 4.320 0.004 0.000 0.273 452 K C 1.028 177.609 176.600 -0.032 0.000 1.111 452 K CA 1.136 57.407 56.287 -0.027 0.000 0.803 452 K CB -1.694 30.788 32.500 -0.031 0.000 1.226 452 K HN 0.977 nan 8.250 nan 0.000 0.485 453 G N 0.223 109.011 108.800 -0.021 0.000 2.259 453 G HA2 -0.279 3.683 3.960 0.004 0.000 0.217 453 G HA3 -0.279 3.683 3.960 0.004 0.000 0.217 453 G C -0.110 174.774 174.900 -0.028 0.000 1.001 453 G CA 0.016 45.103 45.100 -0.021 0.000 0.627 453 G HN 0.299 nan 8.290 nan 0.000 0.501 454 N N 1.621 120.292 118.700 -0.049 0.000 2.968 454 N HA 0.450 5.192 4.740 0.004 0.000 0.271 454 N C 0.333 175.806 175.510 -0.062 0.000 1.174 454 N CA -0.394 52.609 53.050 -0.079 0.000 1.096 454 N CB -0.257 38.180 38.487 -0.084 0.000 1.403 454 N HN 0.195 nan 8.380 nan 0.000 0.522 455 L N 2.205 123.415 121.223 -0.022 0.000 2.485 455 L HA 0.168 4.510 4.340 0.004 0.000 0.275 455 L C 0.883 177.864 176.870 0.185 0.000 1.207 455 L CA 0.802 55.712 54.840 0.118 0.000 0.855 455 L CB 0.143 42.376 42.059 0.290 0.000 1.114 455 L HN 0.331 nan 8.230 nan 0.000 0.485 456 R N 1.072 121.691 120.500 0.199 0.000 2.561 456 R HA 0.427 4.769 4.340 0.004 0.000 0.297 456 R C -0.431 176.057 176.300 0.313 0.000 0.969 456 R CA -0.645 55.597 56.100 0.236 0.000 0.879 456 R CB 1.789 32.079 30.300 -0.016 0.000 1.178 456 R HN 0.747 nan 8.270 nan 0.000 0.445 457 S N 1.626 117.516 115.700 0.316 0.000 2.549 457 S HA 0.569 5.042 4.470 0.004 0.000 0.283 457 S C -0.040 174.617 174.600 0.095 0.000 1.320 457 S CA -0.434 57.844 58.200 0.129 0.000 1.058 457 S CB 1.344 64.567 63.200 0.037 0.000 0.882 457 S HN 0.708 nan 8.310 nan 0.000 0.498 458 A N 2.983 125.809 122.820 0.010 0.000 2.606 458 A HA 0.801 5.123 4.320 0.004 0.000 0.293 458 A C -1.166 176.383 177.584 -0.058 0.000 1.082 458 A CA -0.877 51.084 52.037 -0.126 0.000 0.685 458 A CB 1.285 20.160 19.000 -0.210 0.000 1.284 458 A HN 1.170 nan 8.150 nan 0.000 0.408 459 I N 0.571 121.098 120.570 -0.072 0.000 2.619 459 I HA 0.607 4.779 4.170 0.004 0.000 0.292 459 I C -1.000 175.187 176.117 0.117 0.000 1.100 459 I CA -0.120 61.258 61.300 0.130 0.000 1.043 459 I CB 2.325 40.378 38.000 0.088 0.000 1.239 459 I HN 0.602 nan 8.210 nan 0.000 0.420 460 T N 8.023 122.699 114.554 0.204 0.000 2.770 460 T HA 0.554 4.906 4.350 0.004 0.000 0.283 460 T C -0.273 174.218 174.700 -0.348 0.000 0.988 460 T CA -0.213 61.853 62.100 -0.056 0.000 0.957 460 T CB 0.785 69.623 68.868 -0.050 0.000 0.930 460 T HN 0.308 nan 8.240 nan 0.000 0.443 461 I N 4.304 124.586 120.570 -0.481 0.000 2.359 461 I HA 0.379 4.552 4.170 0.004 0.000 0.284 461 I C -0.456 175.345 176.117 -0.525 0.000 1.018 461 I CA -0.651 60.386 61.300 -0.438 0.000 1.173 461 I CB 0.430 38.147 38.000 -0.472 0.000 1.326 461 I HN 0.445 nan 8.210 nan 0.000 0.462 462 F N 6.597 126.468 119.950 -0.131 0.000 2.375 462 F HA 0.436 4.965 4.527 0.004 0.000 0.313 462 F C -1.839 173.817 175.800 -0.240 0.000 1.176 462 F CA -2.359 55.495 58.000 -0.245 0.000 1.142 462 F CB -0.163 38.747 39.000 -0.150 0.000 1.275 462 F HN 0.221 nan 8.300 nan 0.000 0.544 463 P HA -0.003 nan 4.420 nan 0.000 0.267 463 P C -0.931 176.296 177.300 -0.122 0.000 1.200 463 P CA -0.225 62.696 63.100 -0.299 0.000 0.772 463 P CB 0.248 31.615 31.700 -0.555 0.000 0.855 464 Q N 2.890 122.602 119.800 -0.146 0.000 2.492 464 Q HA 0.122 4.465 4.340 0.004 0.000 0.238 464 Q C 0.110 175.994 176.000 -0.192 0.000 1.045 464 Q CA -0.524 55.024 55.803 -0.424 0.000 0.934 464 Q CB 0.692 28.884 28.738 -0.911 0.000 1.276 464 Q HN 0.322 nan 8.270 nan 0.000 0.521 465 R N 0.475 120.863 120.500 -0.188 0.000 2.623 465 R HA 0.008 4.350 4.340 0.004 0.000 0.271 465 R C 0.245 176.504 176.300 -0.068 0.000 1.043 465 R CA 1.041 57.105 56.100 -0.060 0.000 1.083 465 R CB 0.515 30.776 30.300 -0.065 0.000 0.974 465 R HN 0.970 nan 8.270 nan 0.000 0.436 466 T N -0.620 113.938 114.554 0.007 0.000 3.571 466 T HA 0.005 4.358 4.350 0.004 0.000 0.217 466 T C 0.876 175.590 174.700 0.023 0.000 0.925 466 T CA 0.259 62.356 62.100 -0.005 0.000 1.376 466 T CB -0.230 68.632 68.868 -0.011 0.000 1.375 466 T HN 0.711 nan 8.240 nan 0.000 0.404 467 D N 0.842 121.287 120.400 0.075 0.000 2.369 467 D HA 0.304 4.947 4.640 0.004 0.000 0.211 467 D C 1.589 177.939 176.300 0.082 0.000 1.077 467 D CA 0.558 54.607 54.000 0.082 0.000 0.842 467 D CB -0.307 40.559 40.800 0.110 0.000 0.947 467 D HN 0.920 nan 8.370 nan 0.000 0.509 468 G N 0.960 109.810 108.800 0.083 0.000 2.179 468 G HA2 -0.362 3.601 3.960 0.004 0.000 0.260 468 G HA3 -0.362 3.601 3.960 0.004 0.000 0.260 468 G C 1.021 175.943 174.900 0.036 0.000 0.977 468 G CA 0.494 45.624 45.100 0.049 0.000 0.641 468 G HN 0.462 nan 8.290 nan 0.000 0.533 469 K N -0.611 119.827 120.400 0.063 0.000 2.358 469 K HA 0.235 4.557 4.320 0.004 0.000 0.197 469 K C 0.555 176.972 176.600 -0.304 0.000 1.025 469 K CA 0.302 56.531 56.287 -0.097 0.000 1.104 469 K CB 0.375 32.805 32.500 -0.116 0.000 0.855 469 K HN 0.523 nan 8.250 nan 0.000 0.531 470 H N 0.348 119.438 119.070 0.035 0.000 2.562 470 H HA 0.184 4.742 4.556 0.004 0.000 0.249 470 H C -1.137 174.241 175.328 0.083 0.000 1.195 470 H CA -0.718 55.357 56.048 0.044 0.000 0.938 470 H CB 0.241 30.046 29.762 0.071 0.000 1.891 470 H HN -0.024 nan 8.280 nan 0.000 0.595 471 D N 0.375 120.849 120.400 0.123 0.000 2.382 471 D HA 0.052 4.694 4.640 0.004 0.000 0.245 471 D C -0.067 176.319 176.300 0.143 0.000 1.120 471 D CA 0.146 54.250 54.000 0.174 0.000 0.890 471 D CB 0.548 41.410 40.800 0.104 0.000 1.201 471 D HN 0.101 nan 8.370 nan 0.000 0.433 472 F N 2.368 122.358 119.950 0.067 0.000 2.410 472 F HA 0.373 4.903 4.527 0.004 0.000 0.348 472 F C 0.975 176.811 175.800 0.061 0.000 1.106 472 F CA -0.185 57.839 58.000 0.040 0.000 1.163 472 F CB 0.665 39.687 39.000 0.036 0.000 1.129 472 F HN -0.132 nan 8.300 nan 0.000 0.516 473 R N 1.894 122.502 120.500 0.180 0.000 2.651 473 R HA 0.527 4.870 4.340 0.004 0.000 0.278 473 R C -1.640 174.796 176.300 0.226 0.000 1.010 473 R CA -0.976 55.241 56.100 0.195 0.000 0.896 473 R CB 1.943 32.355 30.300 0.186 0.000 1.211 473 R HN 0.348 nan 8.270 nan 0.000 0.456 474 V N 2.896 122.930 119.914 0.201 0.000 2.383 474 V HA 0.158 4.281 4.120 0.004 0.000 0.275 474 V C 0.371 176.653 176.094 0.314 0.000 1.036 474 V CA -0.401 62.026 62.300 0.211 0.000 0.889 474 V CB 1.174 33.064 31.823 0.111 0.000 0.985 474 V HN 0.731 nan 8.190 nan 0.000 0.459 475 W N 2.061 123.415 121.300 0.091 0.000 2.476 475 W HA 0.058 4.721 4.660 0.004 0.000 0.281 475 W C 1.063 177.636 176.519 0.089 0.000 1.230 475 W CA -0.517 56.973 57.345 0.240 0.000 1.287 475 W CB -0.727 29.007 29.460 0.456 0.000 1.108 475 W HN 0.533 nan 8.180 nan 0.000 0.567 476 N N 0.257 118.958 118.700 0.001 0.000 2.353 476 N HA -0.048 4.694 4.740 0.004 0.000 0.248 476 N C 1.080 176.413 175.510 -0.296 0.000 1.240 476 N CA 0.882 53.591 53.050 -0.567 0.000 0.862 476 N CB 0.513 38.771 38.487 -0.382 0.000 1.086 476 N HN -0.203 nan 8.380 nan 0.000 0.453 477 S N 0.766 116.268 115.700 -0.330 0.000 2.387 477 S HA -0.060 4.413 4.470 0.004 0.000 0.226 477 S C 0.333 174.827 174.600 -0.177 0.000 1.026 477 S CA 0.957 59.058 58.200 -0.164 0.000 0.972 477 S CB 0.023 63.171 63.200 -0.088 0.000 0.814 477 S HN 0.605 nan 8.310 nan 0.000 0.477 478 Q N -0.687 118.981 119.800 -0.220 0.000 2.423 478 Q HA 0.469 4.812 4.340 0.004 0.000 0.278 478 Q C 0.375 176.215 176.000 -0.267 0.000 1.097 478 Q CA -0.454 55.212 55.803 -0.228 0.000 0.809 478 Q CB 1.780 30.420 28.738 -0.163 0.000 1.391 478 Q HN 0.061 nan 8.270 nan 0.000 0.428 479 L N 0.567 121.634 121.223 -0.261 0.000 2.079 479 L HA -0.053 4.289 4.340 0.004 0.000 0.210 479 L C 0.501 177.203 176.870 -0.281 0.000 1.081 479 L CA 1.399 56.098 54.840 -0.234 0.000 0.752 479 L CB -0.079 41.837 42.059 -0.239 0.000 0.896 479 L HN 0.507 nan 8.230 nan 0.000 0.433 480 I N -0.541 119.785 120.570 -0.408 0.000 2.418 480 I HA 0.380 4.553 4.170 0.004 0.000 0.287 480 I C -0.169 175.339 176.117 -1.016 0.000 1.008 480 I CA -0.311 60.600 61.300 -0.648 0.000 1.104 480 I CB 1.764 39.343 38.000 -0.701 0.000 1.264 480 I HN 0.048 nan 8.210 nan 0.000 0.438 481 R N 3.871 123.865 120.500 -0.843 0.000 2.690 481 R HA 0.459 4.801 4.340 0.004 0.000 0.269 481 R C -1.870 174.154 176.300 -0.460 0.000 1.037 481 R CA -0.962 54.722 56.100 -0.694 0.000 0.877 481 R CB 2.330 32.453 30.300 -0.295 0.000 1.255 481 R HN 0.315 nan 8.270 nan 0.000 0.467 482 Y N 0.308 120.596 120.300 -0.021 0.000 2.334 482 Y HA 0.506 5.058 4.550 0.004 0.000 0.328 482 Y C 0.749 176.690 175.900 0.067 0.000 1.130 482 Y CA -0.545 57.604 58.100 0.083 0.000 1.163 482 Y CB 1.439 40.032 38.460 0.221 0.000 1.207 482 Y HN 0.651 nan 8.280 nan 0.000 0.471 483 A N 1.510 124.474 122.820 0.241 0.000 2.425 483 A HA 0.593 4.916 4.320 0.004 0.000 0.242 483 A C 0.534 178.010 177.584 -0.180 0.000 1.077 483 A CA 0.349 52.379 52.037 -0.012 0.000 0.781 483 A CB -0.253 18.754 19.000 0.012 0.000 1.020 483 A HN 0.915 nan 8.150 nan 0.000 0.494 484 G N -0.495 108.096 108.800 -0.347 0.000 2.542 484 G HA2 0.588 4.551 3.960 0.004 0.000 0.311 484 G HA3 0.588 4.551 3.960 0.004 0.000 0.311 484 G C -1.542 173.093 174.900 -0.442 0.000 1.298 484 G CA -0.316 44.605 45.100 -0.299 0.000 0.973 484 G HN 0.534 nan 8.290 nan 0.000 0.487 485 Y N 0.750 121.067 120.300 0.028 0.000 2.329 485 Y HA 0.445 4.997 4.550 0.004 0.000 0.328 485 Y C 0.295 176.194 175.900 -0.001 0.000 0.992 485 Y CA -1.131 56.981 58.100 0.020 0.000 1.151 485 Y CB 2.438 40.907 38.460 0.016 0.000 1.150 485 Y HN 0.428 nan 8.280 nan 0.000 0.450 486 K N 3.371 123.847 120.400 0.126 0.000 2.339 486 K HA 0.217 4.540 4.320 0.004 0.000 0.286 486 K C -0.305 176.336 176.600 0.068 0.000 1.050 486 K CA -0.158 56.172 56.287 0.071 0.000 0.956 486 K CB 0.513 33.038 32.500 0.042 0.000 0.990 486 K HN 0.517 nan 8.250 nan 0.000 0.475 487 Q N 4.620 124.448 119.800 0.045 0.000 2.221 487 Q HA 0.209 4.552 4.340 0.004 0.000 0.242 487 Q C -1.712 174.296 176.000 0.014 0.000 0.940 487 Q CA -1.996 53.822 55.803 0.025 0.000 0.896 487 Q CB 0.586 29.332 28.738 0.014 0.000 1.226 487 Q HN 0.441 nan 8.270 nan 0.000 0.463 488 P HA -0.178 nan 4.420 nan 0.000 0.218 488 P C 0.554 177.855 177.300 0.001 0.000 1.148 488 P CA 1.446 64.546 63.100 0.001 0.000 0.822 488 P CB 0.132 31.828 31.700 -0.006 0.000 0.784 489 D N -1.695 118.705 120.400 0.001 0.000 2.363 489 D HA 0.035 4.678 4.640 0.004 0.000 0.226 489 D C 1.478 177.781 176.300 0.005 0.000 1.020 489 D CA 0.868 54.869 54.000 0.001 0.000 0.892 489 D CB -0.911 39.888 40.800 -0.001 0.000 0.900 489 D HN 0.260 nan 8.370 nan 0.000 0.531 490 G N -0.124 108.681 108.800 0.008 0.000 2.217 490 G HA2 -0.291 3.671 3.960 0.004 0.000 0.246 490 G HA3 -0.291 3.671 3.960 0.004 0.000 0.246 490 G C 0.478 175.385 174.900 0.012 0.000 0.990 490 G CA 0.429 45.535 45.100 0.011 0.000 0.627 490 G HN 0.867 nan 8.290 nan 0.000 0.522 491 S N -0.170 115.537 115.700 0.011 0.000 2.600 491 S HA 0.642 5.115 4.470 0.004 0.000 0.265 491 S C 0.085 174.695 174.600 0.016 0.000 1.325 491 S CA 0.786 58.992 58.200 0.011 0.000 1.002 491 S CB 1.728 64.934 63.200 0.009 0.000 0.921 491 S HN 0.663 nan 8.310 nan 0.000 0.554 492 T N 2.061 116.621 114.554 0.010 0.000 2.807 492 T HA 0.505 4.858 4.350 0.004 0.000 0.279 492 T C -0.775 173.933 174.700 0.014 0.000 0.993 492 T CA -0.552 61.555 62.100 0.013 0.000 0.970 492 T CB 1.112 69.969 68.868 -0.019 0.000 0.950 492 T HN 0.594 nan 8.240 nan 0.000 0.441 493 L N 3.577 124.843 121.223 0.072 0.000 2.307 493 L HA 0.744 5.087 4.340 0.004 0.000 0.282 493 L C 0.751 177.680 176.870 0.099 0.000 1.051 493 L CA 1.133 56.028 54.840 0.091 0.000 0.804 493 L CB -0.041 42.097 42.059 0.133 0.000 1.197 493 L HN 0.978 nan 8.230 nan 0.000 0.431 494 G N 4.071 112.857 108.800 -0.023 0.000 2.512 494 G HA2 -0.239 3.723 3.960 0.004 0.000 0.240 494 G HA3 -0.239 3.723 3.960 0.004 0.000 0.240 494 G C -0.683 173.946 174.900 -0.451 0.000 1.246 494 G CA 0.072 45.103 45.100 -0.115 0.000 0.919 494 G HN 0.877 nan 8.290 nan 0.000 0.577 495 D N 1.505 121.735 120.400 -0.284 0.000 2.359 495 D HA 0.548 5.191 4.640 0.004 0.000 0.230 495 D C -1.029 175.192 176.300 -0.133 0.000 1.118 495 D CA -1.992 51.823 54.000 -0.309 0.000 0.844 495 D CB 1.390 42.298 40.800 0.179 0.000 1.059 495 D HN -0.012 nan 8.370 nan 0.000 0.493 496 P HA -0.061 nan 4.420 nan 0.000 0.222 496 P C 0.964 178.268 177.300 0.007 0.000 1.147 496 P CA 0.830 63.897 63.100 -0.054 0.000 0.790 496 P CB 0.261 31.933 31.700 -0.046 0.000 0.780 497 A N -0.084 122.762 122.820 0.044 0.000 2.019 497 A HA -0.166 4.157 4.320 0.004 0.000 0.219 497 A C 1.687 179.324 177.584 0.089 0.000 1.164 497 A CA 1.571 53.661 52.037 0.087 0.000 0.644 497 A CB -0.932 18.151 19.000 0.139 0.000 0.805 497 A HN 0.176 nan 8.150 nan 0.000 0.449 498 N N -0.494 118.250 118.700 0.073 0.000 2.238 498 N HA 0.148 4.890 4.740 0.004 0.000 0.222 498 N C 1.080 176.617 175.510 0.045 0.000 1.133 498 N CA 0.219 53.320 53.050 0.085 0.000 0.854 498 N CB 0.663 39.208 38.487 0.097 0.000 1.041 498 N HN 0.207 nan 8.380 nan 0.000 0.510 499 V N 1.056 120.974 119.914 0.006 0.000 2.287 499 V HA -0.263 3.860 4.120 0.004 0.000 0.248 499 V C 2.617 178.690 176.094 -0.035 0.000 1.053 499 V CA 1.791 64.073 62.300 -0.030 0.000 1.027 499 V CB -0.343 31.472 31.823 -0.013 0.000 0.646 499 V HN 0.374 nan 8.190 nan 0.000 0.447 500 Q N -0.980 118.808 119.800 -0.020 0.000 2.020 500 Q HA -0.249 4.094 4.340 0.004 0.000 0.202 500 Q C 2.205 178.072 176.000 -0.221 0.000 0.982 500 Q CA 2.337 58.078 55.803 -0.103 0.000 0.838 500 Q CB -0.219 28.482 28.738 -0.061 0.000 0.899 500 Q HN 0.649 nan 8.270 nan 0.000 0.423 501 F N 0.816 120.575 119.950 -0.319 0.000 2.171 501 F HA -0.164 4.365 4.527 0.004 0.000 0.300 501 F C 2.096 177.772 175.800 -0.207 0.000 1.090 501 F CA 1.742 59.526 58.000 -0.360 0.000 1.293 501 F CB -0.341 38.544 39.000 -0.191 0.000 1.013 501 F HN 0.005 nan 8.300 nan 0.000 0.486 502 T N 0.219 114.698 114.554 -0.125 0.000 2.746 502 T HA -0.205 4.148 4.350 0.004 0.000 0.267 502 T C 1.697 176.318 174.700 -0.131 0.000 1.039 502 T CA 1.846 63.853 62.100 -0.154 0.000 1.142 502 T CB -0.335 68.452 68.868 -0.134 0.000 0.866 502 T HN 0.412 nan 8.240 nan 0.000 0.444 503 E N 0.534 120.657 120.200 -0.129 0.000 2.110 503 E HA -0.060 4.293 4.350 0.004 0.000 0.193 503 E C 2.156 178.664 176.600 -0.153 0.000 0.988 503 E CA 0.868 57.211 56.400 -0.095 0.000 0.804 503 E CB -0.281 29.366 29.700 -0.087 0.000 0.745 503 E HN 0.493 nan 8.360 nan 0.000 0.458 504 I N 0.619 121.023 120.570 -0.276 0.000 2.226 504 I HA -0.310 3.862 4.170 0.004 0.000 0.245 504 I C 2.439 178.392 176.117 -0.273 0.000 1.100 504 I CA 0.646 61.784 61.300 -0.270 0.000 1.374 504 I CB -0.306 37.492 38.000 -0.337 0.000 1.057 504 I HN 0.251 nan 8.210 nan 0.000 0.413 505 C N 0.849 119.891 119.300 -0.429 0.000 2.413 505 C HA -0.160 4.303 4.460 0.004 0.000 0.276 505 C C 2.755 177.732 174.990 -0.022 0.000 1.236 505 C CA 0.650 59.468 59.018 -0.333 0.000 1.735 505 C CB -0.801 26.652 27.740 -0.479 0.000 2.031 505 C HN 0.423 nan 8.230 nan 0.000 0.474 506 I N 0.483 121.095 120.570 0.070 0.000 2.163 506 I HA -0.318 3.855 4.170 0.004 0.000 0.243 506 I C 2.794 178.914 176.117 0.004 0.000 1.085 506 I CA 1.958 63.321 61.300 0.105 0.000 1.347 506 I CB -0.718 37.341 38.000 0.098 0.000 1.044 506 I HN 0.503 nan 8.210 nan 0.000 0.408 507 Q N 0.514 120.286 119.800 -0.048 0.000 2.096 507 Q HA -0.267 4.075 4.340 0.004 0.000 0.204 507 Q C 2.132 178.079 176.000 -0.088 0.000 0.982 507 Q CA 1.481 57.237 55.803 -0.078 0.000 0.850 507 Q CB 0.042 28.716 28.738 -0.107 0.000 0.901 507 Q HN 0.461 nan 8.270 nan 0.000 0.422 508 Q N -1.184 118.561 119.800 -0.091 0.000 2.369 508 Q HA 0.009 4.352 4.340 0.004 0.000 0.206 508 Q C 1.178 177.136 176.000 -0.069 0.000 0.963 508 Q CA 1.260 57.006 55.803 -0.094 0.000 0.894 508 Q CB 0.680 29.345 28.738 -0.122 0.000 0.965 508 Q HN 0.645 nan 8.270 nan 0.000 0.475 509 G N -0.945 107.840 108.800 -0.026 0.000 2.273 509 G HA2 -0.180 3.783 3.960 0.004 0.000 0.162 509 G HA3 -0.180 3.783 3.960 0.004 0.000 0.162 509 G C -0.602 174.334 174.900 0.060 0.000 1.006 509 G CA -0.388 44.706 45.100 -0.009 0.000 0.704 509 G HN 0.221 nan 8.290 nan 0.000 0.487 510 W N 2.999 124.232 121.300 -0.112 0.000 2.295 510 W HA 0.544 5.207 4.660 0.004 0.000 0.335 510 W C 0.350 176.841 176.519 -0.045 0.000 1.351 510 W CA -0.138 57.158 57.345 -0.081 0.000 1.273 510 W CB 0.480 29.891 29.460 -0.081 0.000 1.214 510 W HN 0.066 nan 8.180 nan 0.000 0.563 511 K N 5.905 126.046 120.400 -0.432 0.000 2.231 511 K HA 0.473 4.795 4.320 0.004 0.000 0.275 511 K C 0.144 176.156 176.600 -0.979 0.000 1.105 511 K CA -0.325 55.658 56.287 -0.507 0.000 0.931 511 K CB 0.371 32.700 32.500 -0.287 0.000 1.296 511 K HN 0.421 nan 8.250 nan 0.000 0.446 512 A N 4.122 126.359 122.820 -0.971 0.000 2.409 512 A HA 0.232 4.554 4.320 0.004 0.000 0.267 512 A C -1.458 175.782 177.584 -0.573 0.000 1.127 512 A CA -1.196 50.160 52.037 -1.135 0.000 0.795 512 A CB 0.099 18.802 19.000 -0.494 0.000 1.061 512 A HN 0.508 nan 8.150 nan 0.000 0.502 513 P HA -0.100 nan 4.420 nan 0.000 0.228 513 P C -0.059 177.113 177.300 -0.213 0.000 1.151 513 P CA 0.244 63.227 63.100 -0.195 0.000 0.770 513 P CB -0.044 31.637 31.700 -0.032 0.000 0.786 514 R N -1.009 119.273 120.500 -0.364 0.000 3.251 514 R HA -0.123 4.220 4.340 0.004 0.000 0.249 514 R C 0.759 176.884 176.300 -0.291 0.000 0.949 514 R CA 0.384 56.047 56.100 -0.728 0.000 0.645 514 R CB -2.546 27.338 30.300 -0.694 0.000 1.065 514 R HN 0.353 nan 8.270 nan 0.000 0.452 515 G N -0.392 108.407 108.800 -0.000 0.000 2.938 515 G HA2 0.415 4.377 3.960 0.004 0.000 0.258 515 G HA3 0.415 4.377 3.960 0.004 0.000 0.258 515 G C 0.282 175.290 174.900 0.180 0.000 1.356 515 G CA -0.486 44.666 45.100 0.086 0.000 1.052 515 G HN 0.241 nan 8.290 nan 0.000 0.550 516 R N -1.771 118.789 120.500 0.101 0.000 2.223 516 R HA 0.235 4.578 4.340 0.004 0.000 0.198 516 R C -0.159 175.912 176.300 -0.382 0.000 0.984 516 R CA 0.548 56.603 56.100 -0.076 0.000 1.018 516 R CB -0.009 30.228 30.300 -0.105 0.000 0.945 516 R HN 0.294 nan 8.270 nan 0.000 0.479 517 F N 1.260 121.226 119.950 0.027 0.000 2.564 517 F HA 0.312 4.842 4.527 0.004 0.000 0.329 517 F C -1.146 174.674 175.800 0.034 0.000 1.458 517 F CA -1.163 56.635 58.000 -0.338 0.000 1.117 517 F CB 0.925 39.564 39.000 -0.602 0.000 1.383 517 F HN -0.202 nan 8.300 nan 0.000 0.571 518 D N 1.550 122.203 120.400 0.421 0.000 2.313 518 D HA 0.215 4.857 4.640 0.004 0.000 0.239 518 D C 0.172 176.810 176.300 0.565 0.000 1.142 518 D CA -0.029 54.276 54.000 0.508 0.000 0.847 518 D CB 2.276 43.426 40.800 0.583 0.000 1.082 518 D HN -0.052 nan 8.370 nan 0.000 0.480 519 V N 3.731 123.920 119.914 0.459 0.000 2.493 519 V HA -0.040 4.082 4.120 0.004 0.000 0.292 519 V C 1.055 177.210 176.094 0.103 0.000 1.016 519 V CA -0.139 62.284 62.300 0.204 0.000 1.097 519 V CB -0.026 31.863 31.823 0.111 0.000 0.947 519 V HN 0.351 nan 8.190 nan 0.000 0.479 520 L N 8.433 129.606 121.223 -0.083 0.000 2.452 520 L HA 0.305 4.647 4.340 0.004 0.000 0.267 520 L C -1.609 175.056 176.870 -0.341 0.000 1.188 520 L CA -1.309 53.322 54.840 -0.349 0.000 0.821 520 L CB 0.710 42.676 42.059 -0.155 0.000 1.102 520 L HN 0.486 nan 8.230 nan 0.000 0.470 521 P HA 0.164 nan 4.420 nan 0.000 0.276 521 P C -0.953 176.286 177.300 -0.102 0.000 1.244 521 P CA -0.494 62.397 63.100 -0.349 0.000 0.801 521 P CB 0.871 32.204 31.700 -0.611 0.000 1.006 522 L N 1.569 122.814 121.223 0.037 0.000 2.380 522 L HA 0.235 4.577 4.340 0.004 0.000 0.273 522 L C 0.574 177.530 176.870 0.143 0.000 1.138 522 L CA -0.554 54.368 54.840 0.137 0.000 0.832 522 L CB 0.195 42.383 42.059 0.215 0.000 1.124 522 L HN 0.266 nan 8.230 nan 0.000 0.454 523 L N 5.430 126.769 121.223 0.193 0.000 2.345 523 L HA 0.513 4.855 4.340 0.004 0.000 0.274 523 L C -0.898 175.968 176.870 -0.005 0.000 0.999 523 L CA -0.002 54.866 54.840 0.046 0.000 0.849 523 L CB 0.978 43.082 42.059 0.076 0.000 1.220 523 L HN 0.371 nan 8.230 nan 0.000 0.422 524 L N 4.445 125.642 121.223 -0.044 0.000 2.333 524 L HA 0.572 4.914 4.340 0.004 0.000 0.280 524 L C -0.349 176.414 176.870 -0.179 0.000 1.004 524 L CA -0.547 54.270 54.840 -0.038 0.000 0.820 524 L CB 1.859 43.942 42.059 0.039 0.000 1.247 524 L HN 0.577 nan 8.230 nan 0.000 0.416 525 Q N 2.844 122.540 119.800 -0.174 0.000 2.325 525 Q HA 0.721 5.063 4.340 0.004 0.000 0.262 525 Q C -1.171 174.647 176.000 -0.304 0.000 0.968 525 Q CA -0.558 55.114 55.803 -0.220 0.000 0.877 525 Q CB 1.960 30.680 28.738 -0.030 0.000 1.253 525 Q HN 0.779 nan 8.270 nan 0.000 0.448 526 A N 4.029 126.589 122.820 -0.434 0.000 2.337 526 A HA 0.414 4.736 4.320 0.004 0.000 0.329 526 A C 0.105 177.182 177.584 -0.845 0.000 1.146 526 A CA -0.438 51.041 52.037 -0.929 0.000 0.800 526 A CB 0.868 19.552 19.000 -0.526 0.000 1.220 526 A HN 1.059 nan 8.150 nan 0.000 0.472 527 N N 0.218 118.106 118.700 -1.353 0.000 2.696 527 N HA -0.203 4.539 4.740 0.004 0.000 0.249 527 N C 0.993 176.423 175.510 -0.133 0.000 1.090 527 N CA 2.562 55.385 53.050 -0.379 0.000 0.716 527 N CB -1.020 37.415 38.487 -0.087 0.000 1.020 527 N HN 2.257 nan 8.380 nan 0.000 0.548 528 G N -2.483 106.208 108.800 -0.183 0.000 2.179 528 G HA2 -0.356 3.607 3.960 0.004 0.000 0.260 528 G HA3 -0.356 3.607 3.960 0.004 0.000 0.260 528 G C 0.215 175.087 174.900 -0.046 0.000 0.977 528 G CA 0.278 45.315 45.100 -0.105 0.000 0.641 528 G HN 0.591 nan 8.290 nan 0.000 0.533 529 N N 1.428 120.072 118.700 -0.094 0.000 2.399 529 N HA 0.273 5.015 4.740 0.004 0.000 0.250 529 N C -0.076 175.376 175.510 -0.096 0.000 1.272 529 N CA -0.124 52.893 53.050 -0.056 0.000 0.928 529 N CB 0.299 38.742 38.487 -0.074 0.000 1.158 529 N HN 0.205 nan 8.380 nan 0.000 0.463 530 D N 1.381 121.734 120.400 -0.079 0.000 2.472 530 D HA 0.086 4.729 4.640 0.004 0.000 0.237 530 D C -1.857 174.198 176.300 -0.407 0.000 1.141 530 D CA -0.440 53.386 54.000 -0.289 0.000 0.875 530 D CB 0.023 40.832 40.800 0.015 0.000 1.192 530 D HN 0.269 nan 8.370 nan 0.000 0.450 531 P HA 0.096 nan 4.420 nan 0.000 0.269 531 P C -0.576 176.470 177.300 -0.424 0.000 1.215 531 P CA -0.040 62.637 63.100 -0.705 0.000 0.780 531 P CB 0.983 31.824 31.700 -1.431 0.000 0.898 532 E N 0.798 120.801 120.200 -0.329 0.000 2.277 532 E HA 0.482 4.835 4.350 0.004 0.000 0.266 532 E C -0.606 175.695 176.600 -0.498 0.000 0.901 532 E CA -0.955 55.215 56.400 -0.384 0.000 0.782 532 E CB 1.676 31.146 29.700 -0.385 0.000 1.228 532 E HN 0.342 nan 8.360 nan 0.000 0.424 533 L N 2.662 123.496 121.223 -0.648 0.000 2.312 533 L HA 0.496 4.838 4.340 0.004 0.000 0.281 533 L C -0.989 175.285 176.870 -0.992 0.000 1.070 533 L CA -0.263 54.238 54.840 -0.565 0.000 0.805 533 L CB 0.332 42.183 42.059 -0.346 0.000 1.174 533 L HN 0.444 nan 8.230 nan 0.000 0.434 534 F N 0.763 120.524 119.950 -0.315 0.000 2.601 534 F HA 0.373 4.903 4.527 0.004 0.000 0.309 534 F C -0.130 175.516 175.800 -0.256 0.000 1.089 534 F CA -0.690 57.017 58.000 -0.488 0.000 0.940 534 F CB 1.793 40.244 39.000 -0.916 0.000 1.273 534 F HN 0.321 nan 8.300 nan 0.000 0.450 535 Q N 2.879 122.673 119.800 -0.009 0.000 2.314 535 Q HA 0.513 4.855 4.340 0.004 0.000 0.259 535 Q C -0.764 175.412 176.000 0.295 0.000 0.951 535 Q CA -0.648 55.230 55.803 0.126 0.000 0.909 535 Q CB 1.285 30.107 28.738 0.139 0.000 1.236 535 Q HN 0.677 nan 8.270 nan 0.000 0.444 536 I N 6.639 127.383 120.570 0.289 0.000 2.598 536 I HA 0.044 4.216 4.170 0.004 0.000 0.284 536 I C -1.923 174.318 176.117 0.208 0.000 1.140 536 I CA -1.631 59.840 61.300 0.285 0.000 1.420 536 I CB 0.343 38.415 38.000 0.120 0.000 1.387 536 I HN 0.433 nan 8.210 nan 0.000 0.553 537 P HA -0.005 nan 4.420 nan 0.000 0.258 537 P C -2.079 175.278 177.300 0.096 0.000 1.172 537 P CA -0.789 62.394 63.100 0.137 0.000 0.762 537 P CB 0.028 31.788 31.700 0.100 0.000 0.764 538 P HA -0.212 nan 4.420 nan 0.000 0.216 538 P C 1.450 178.789 177.300 0.064 0.000 1.150 538 P CA 1.370 64.522 63.100 0.086 0.000 0.837 538 P CB -0.235 31.520 31.700 0.092 0.000 0.786 539 E N -0.402 119.832 120.200 0.056 0.000 2.331 539 E HA -0.171 4.181 4.350 0.004 0.000 0.199 539 E C 1.376 177.995 176.600 0.032 0.000 1.008 539 E CA 1.162 57.586 56.400 0.041 0.000 0.843 539 E CB -0.973 28.749 29.700 0.036 0.000 0.761 539 E HN 0.235 nan 8.360 nan 0.000 0.507 540 L N 0.861 122.104 121.223 0.033 0.000 2.529 540 L HA 0.082 4.424 4.340 0.004 0.000 0.223 540 L C 0.592 177.478 176.870 0.026 0.000 1.113 540 L CA 0.379 55.231 54.840 0.022 0.000 0.861 540 L CB 0.575 42.638 42.059 0.006 0.000 1.012 540 L HN -0.110 nan 8.230 nan 0.000 0.461 541 V N 1.611 121.546 119.914 0.035 0.000 2.320 541 V HA 0.170 4.292 4.120 0.004 0.000 0.265 541 V C -0.010 176.115 176.094 0.051 0.000 1.048 541 V CA -0.737 61.585 62.300 0.037 0.000 0.865 541 V CB 0.979 32.824 31.823 0.037 0.000 1.043 541 V HN -0.025 nan 8.190 nan 0.000 0.474 542 L N 5.987 127.242 121.223 0.054 0.000 2.360 542 L HA 0.430 4.772 4.340 0.004 0.000 0.276 542 L C 0.177 177.082 176.870 0.057 0.000 1.121 542 L CA 0.709 55.573 54.840 0.039 0.000 0.845 542 L CB 0.364 42.439 42.059 0.028 0.000 1.143 542 L HN 0.663 nan 8.230 nan 0.000 0.452 543 E N 3.135 123.352 120.200 0.027 0.000 2.312 543 E HA 0.611 4.964 4.350 0.004 0.000 0.267 543 E C -1.461 175.091 176.600 -0.079 0.000 0.894 543 E CA -0.980 55.440 56.400 0.034 0.000 0.773 543 E CB 2.500 32.260 29.700 0.100 0.000 1.241 543 E HN 0.351 nan 8.360 nan 0.000 0.432 544 V N 3.125 122.964 119.914 -0.125 0.000 2.407 544 V HA 0.329 4.452 4.120 0.004 0.000 0.291 544 V C -2.375 173.692 176.094 -0.045 0.000 1.018 544 V CA -2.059 60.122 62.300 -0.198 0.000 0.842 544 V CB 1.334 32.819 31.823 -0.564 0.000 0.996 544 V HN 0.545 nan 8.190 nan 0.000 0.426 545 P HA 0.300 nan 4.420 nan 0.000 0.275 545 P C -0.841 176.497 177.300 0.064 0.000 1.227 545 P CA -0.199 62.905 63.100 0.006 0.000 0.781 545 P CB 0.740 32.441 31.700 0.003 0.000 0.906 546 I N 4.194 124.845 120.570 0.134 0.000 2.321 546 I HA 0.356 4.529 4.170 0.004 0.000 0.291 546 I C 1.017 177.289 176.117 0.258 0.000 0.998 546 I CA -0.453 60.975 61.300 0.213 0.000 1.227 546 I CB 0.622 38.825 38.000 0.338 0.000 1.368 546 I HN 0.451 nan 8.210 nan 0.000 0.466 547 R N 5.147 125.751 120.500 0.173 0.000 2.888 547 R HA 0.543 4.886 4.340 0.004 0.000 0.264 547 R C -1.141 175.155 176.300 -0.006 0.000 1.045 547 R CA -0.692 55.520 56.100 0.188 0.000 0.962 547 R CB 2.087 32.502 30.300 0.192 0.000 1.210 547 R HN 0.555 nan 8.270 nan 0.000 0.479 548 H N 1.066 120.008 119.070 -0.214 0.000 2.524 548 H HA 0.323 4.881 4.556 0.004 0.000 0.353 548 H C -1.858 173.147 175.328 -0.538 0.000 1.136 548 H CA -2.089 53.662 56.048 -0.496 0.000 1.193 548 H CB 2.492 31.874 29.762 -0.634 0.000 1.558 548 H HN 0.296 nan 8.280 nan 0.000 0.515 549 P HA -0.022 nan 4.420 nan 0.000 0.223 549 P C 0.423 177.448 177.300 -0.459 0.000 1.151 549 P CA 1.155 63.609 63.100 -1.077 0.000 0.787 549 P CB 0.681 31.551 31.700 -1.383 0.000 0.788 550 K N -2.070 118.158 120.400 -0.287 0.000 2.399 550 K HA 0.162 4.484 4.320 0.004 0.000 0.196 550 K C 0.033 176.580 176.600 -0.089 0.000 1.117 550 K CA 0.106 56.261 56.287 -0.220 0.000 0.965 550 K CB 0.295 32.601 32.500 -0.323 0.000 0.983 550 K HN -0.002 nan 8.250 nan 0.000 0.531 551 F N 2.144 121.990 119.950 -0.174 0.000 2.335 551 F HA 0.138 4.668 4.527 0.004 0.000 0.365 551 F C 0.961 176.484 175.800 -0.460 0.000 1.122 551 F CA -1.825 55.834 58.000 -0.568 0.000 1.151 551 F CB 0.667 38.895 39.000 -1.287 0.000 1.282 551 F HN -0.024 nan 8.300 nan 0.000 0.513 552 D N 3.168 123.545 120.400 -0.038 0.000 2.348 552 D HA -0.146 4.496 4.640 0.004 0.000 0.216 552 D C 1.867 178.226 176.300 0.099 0.000 0.970 552 D CA 0.808 54.832 54.000 0.041 0.000 0.889 552 D CB 0.051 40.905 40.800 0.090 0.000 0.912 552 D HN 0.620 nan 8.370 nan 0.000 0.524 553 W N -0.835 120.562 121.300 0.163 0.000 2.800 553 W HA 0.022 4.685 4.660 0.004 0.000 0.249 553 W C 1.071 177.659 176.519 0.116 0.000 1.294 553 W CA -0.509 56.892 57.345 0.094 0.000 1.402 553 W CB -1.171 28.297 29.460 0.013 0.000 1.126 553 W HN -0.084 nan 8.180 nan 0.000 0.652 554 F N 3.920 123.707 119.950 -0.272 0.000 2.126 554 F HA -0.233 4.296 4.527 0.004 0.000 0.299 554 F C 2.729 178.577 175.800 0.080 0.000 1.096 554 F CA 3.109 61.018 58.000 -0.151 0.000 1.255 554 F CB -0.281 38.571 39.000 -0.247 0.000 0.997 554 F HN -0.132 nan 8.300 nan 0.000 0.479 555 K N -0.563 120.005 120.400 0.281 0.000 2.152 555 K HA -0.196 4.127 4.320 0.004 0.000 0.206 555 K C 1.094 177.777 176.600 0.138 0.000 1.048 555 K CA 1.962 58.376 56.287 0.212 0.000 0.933 555 K CB -0.627 31.970 32.500 0.161 0.000 0.721 555 K HN 0.234 nan 8.250 nan 0.000 0.447 556 D N 1.136 121.621 120.400 0.142 0.000 2.349 556 D HA 0.018 4.660 4.640 0.004 0.000 0.224 556 D C 1.713 178.055 176.300 0.070 0.000 1.029 556 D CA 0.344 54.409 54.000 0.108 0.000 0.879 556 D CB 0.114 40.989 40.800 0.124 0.000 0.906 556 D HN 0.264 nan 8.370 nan 0.000 0.528 557 L N 0.193 121.434 121.223 0.029 0.000 2.353 557 L HA -0.065 4.277 4.340 0.004 0.000 0.220 557 L C 1.658 178.541 176.870 0.022 0.000 1.133 557 L CA 0.872 55.691 54.840 -0.036 0.000 0.798 557 L CB -0.451 41.475 42.059 -0.222 0.000 0.922 557 L HN 0.141 nan 8.230 nan 0.000 0.445 558 G N 0.307 109.135 108.800 0.047 0.000 2.160 558 G HA2 -0.282 3.681 3.960 0.004 0.000 0.251 558 G HA3 -0.282 3.681 3.960 0.004 0.000 0.251 558 G C 0.140 175.063 174.900 0.038 0.000 1.008 558 G CA -0.090 45.052 45.100 0.070 0.000 0.724 558 G HN 0.248 nan 8.290 nan 0.000 0.514 559 L N -0.126 121.091 121.223 -0.009 0.000 2.350 559 L HA 0.669 5.011 4.340 0.004 0.000 0.275 559 L C 0.773 177.525 176.870 -0.197 0.000 1.099 559 L CA -0.289 54.480 54.840 -0.117 0.000 0.808 559 L CB 1.205 43.209 42.059 -0.092 0.000 1.149 559 L HN 0.486 nan 8.230 nan 0.000 0.442 560 K N 1.402 121.506 120.400 -0.493 0.000 2.499 560 K HA 0.573 4.895 4.320 0.004 0.000 0.277 560 K C -1.696 175.011 176.600 0.178 0.000 1.025 560 K CA -1.068 55.117 56.287 -0.169 0.000 0.900 560 K CB 2.434 34.767 32.500 -0.280 0.000 1.494 560 K HN 0.540 nan 8.250 nan 0.000 0.442 561 W N 1.127 122.470 121.300 0.072 0.000 3.042 561 W HA 0.358 5.021 4.660 0.005 0.000 0.342 561 W C -1.329 175.316 176.519 0.209 0.000 1.240 561 W CA -0.853 56.616 57.345 0.207 0.000 1.166 561 W CB 1.756 31.222 29.460 0.011 0.000 1.469 561 W HN 0.692 nan 8.180 nan 0.000 0.579 562 Y N 0.034 120.324 120.300 -0.017 0.000 2.335 562 Y HA 0.590 5.142 4.550 0.004 0.000 0.323 562 Y C 0.973 177.101 175.900 0.381 0.000 1.224 562 Y CA -0.203 57.923 58.100 0.044 0.000 1.241 562 Y CB 0.318 38.653 38.460 -0.208 0.000 1.235 562 Y HN 0.426 nan 8.280 nan 0.000 0.492 563 G N 1.115 110.150 108.800 0.391 0.000 2.551 563 G HA2 -0.004 3.959 3.960 0.004 0.000 0.216 563 G HA3 -0.004 3.959 3.960 0.004 0.000 0.216 563 G C -0.291 174.955 174.900 0.576 0.000 1.137 563 G CA 0.079 45.471 45.100 0.486 0.000 0.798 563 G HN 0.522 nan 8.290 nan 0.000 0.536 564 L N 2.469 123.979 121.223 0.479 0.000 2.277 564 L HA 0.483 4.825 4.340 0.004 0.000 0.284 564 L C -2.351 174.673 176.870 0.257 0.000 1.028 564 L CA -2.657 52.364 54.840 0.302 0.000 0.835 564 L CB 1.692 43.865 42.059 0.191 0.000 1.215 564 L HN -0.184 nan 8.230 nan 0.000 0.425 565 P HA 0.328 nan 4.420 nan 0.000 0.287 565 P C -1.242 175.961 177.300 -0.161 0.000 1.307 565 P CA -0.299 62.674 63.100 -0.213 0.000 0.777 565 P CB 1.383 32.562 31.700 -0.869 0.000 0.883 566 A N 4.275 126.999 122.820 -0.160 0.000 2.943 566 A HA 0.343 4.665 4.320 0.004 0.000 0.327 566 A C -0.235 177.101 177.584 -0.414 0.000 1.141 566 A CA -0.623 51.246 52.037 -0.281 0.000 0.773 566 A CB 0.322 19.177 19.000 -0.242 0.000 1.143 566 A HN 0.297 nan 8.150 nan 0.000 0.463 567 V N 2.486 122.015 119.914 -0.642 0.000 2.493 567 V HA 0.091 4.213 4.120 0.004 0.000 0.292 567 V C 1.335 177.014 176.094 -0.692 0.000 1.016 567 V CA 1.554 63.444 62.300 -0.684 0.000 1.097 567 V CB 0.789 32.065 31.823 -0.912 0.000 0.947 567 V HN 1.010 nan 8.190 nan 0.000 0.479 568 S N 1.941 117.423 115.700 -0.362 0.000 2.666 568 S HA 0.070 4.543 4.470 0.004 0.000 0.239 568 S C 0.818 175.363 174.600 -0.092 0.000 1.031 568 S CA -0.023 58.042 58.200 -0.224 0.000 1.015 568 S CB -0.056 63.047 63.200 -0.162 0.000 0.981 568 S HN 0.833 nan 8.310 nan 0.000 0.547 569 N N 0.956 119.604 118.700 -0.086 0.000 2.204 569 N HA 0.307 5.050 4.740 0.004 0.000 0.219 569 N C -0.046 175.490 175.510 0.043 0.000 1.151 569 N CA -0.316 52.720 53.050 -0.023 0.000 0.867 569 N CB -0.207 38.251 38.487 -0.048 0.000 1.043 569 N HN 0.360 nan 8.380 nan 0.000 0.516 570 M N 0.488 120.140 119.600 0.086 0.000 2.494 570 M HA 0.386 4.869 4.480 0.004 0.000 0.300 570 M C -0.509 175.925 176.300 0.223 0.000 1.189 570 M CA -0.934 54.472 55.300 0.177 0.000 0.982 570 M CB 2.134 34.873 32.600 0.233 0.000 1.534 570 M HN 0.056 nan 8.290 nan 0.000 0.488 571 L N 2.373 123.725 121.223 0.216 0.000 2.322 571 L HA 0.600 4.943 4.340 0.004 0.000 0.281 571 L C -1.621 175.368 176.870 0.199 0.000 1.014 571 L CA -1.000 53.951 54.840 0.185 0.000 0.815 571 L CB 1.455 43.571 42.059 0.095 0.000 1.247 571 L HN 0.605 nan 8.230 nan 0.000 0.421 572 L N 4.705 126.039 121.223 0.184 0.000 2.287 572 L HA 0.474 4.817 4.340 0.004 0.000 0.287 572 L C -0.530 176.351 176.870 0.018 0.000 1.022 572 L CA 0.157 54.980 54.840 -0.028 0.000 0.814 572 L CB 1.431 43.465 42.059 -0.043 0.000 1.217 572 L HN 0.735 nan 8.230 nan 0.000 0.420 573 E N 5.950 126.082 120.200 -0.114 0.000 2.134 573 E HA 0.510 4.863 4.350 0.004 0.000 0.278 573 E C -1.438 175.080 176.600 -0.137 0.000 0.959 573 E CA -0.484 55.866 56.400 -0.082 0.000 0.783 573 E CB 0.926 30.573 29.700 -0.089 0.000 1.095 573 E HN 0.737 nan 8.360 nan 0.000 0.399 574 I N 3.462 123.961 120.570 -0.118 0.000 2.478 574 I HA 0.302 4.475 4.170 0.004 0.000 0.287 574 I C 0.746 176.612 176.117 -0.418 0.000 1.042 574 I CA -0.781 60.314 61.300 -0.342 0.000 1.067 574 I CB 2.021 39.804 38.000 -0.362 0.000 1.233 574 I HN 0.874 nan 8.210 nan 0.000 0.431 575 G N 4.172 112.673 108.800 -0.499 0.000 2.361 575 G HA2 -0.139 3.823 3.960 0.004 0.000 0.294 575 G HA3 -0.139 3.823 3.960 0.004 0.000 0.294 575 G C 1.044 175.966 174.900 0.038 0.000 1.004 575 G CA 0.875 45.893 45.100 -0.137 0.000 0.870 575 G HN 1.578 nan 8.290 nan 0.000 0.510 576 G N -1.967 106.813 108.800 -0.033 0.000 2.241 576 G HA2 -0.248 3.714 3.960 0.004 0.000 0.244 576 G HA3 -0.248 3.714 3.960 0.004 0.000 0.244 576 G C 0.581 175.438 174.900 -0.073 0.000 0.998 576 G CA 0.455 45.549 45.100 -0.010 0.000 0.621 576 G HN 1.283 nan 8.290 nan 0.000 0.519 577 L N 0.776 121.903 121.223 -0.161 0.000 2.417 577 L HA 0.517 4.860 4.340 0.004 0.000 0.268 577 L C 0.397 177.041 176.870 -0.377 0.000 1.158 577 L CA -0.076 54.556 54.840 -0.347 0.000 0.819 577 L CB 0.748 42.471 42.059 -0.559 0.000 1.112 577 L HN 0.192 nan 8.230 nan 0.000 0.458 578 E N 2.486 122.402 120.200 -0.473 0.000 2.186 578 E HA 0.299 4.652 4.350 0.004 0.000 0.255 578 E C -1.433 174.916 176.600 -0.418 0.000 0.881 578 E CA -0.350 55.860 56.400 -0.317 0.000 0.752 578 E CB 1.208 30.813 29.700 -0.159 0.000 1.176 578 E HN 0.272 nan 8.360 nan 0.000 0.421 579 F N 2.150 122.070 119.950 -0.050 0.000 2.351 579 F HA 0.073 4.602 4.527 0.004 0.000 0.362 579 F C 1.627 177.462 175.800 0.058 0.000 1.131 579 F CA -0.398 57.597 58.000 -0.009 0.000 1.187 579 F CB 0.749 39.726 39.000 -0.039 0.000 1.434 579 F HN 0.389 nan 8.300 nan 0.000 0.553 580 S N 1.064 116.872 115.700 0.179 0.000 2.481 580 S HA 0.189 4.662 4.470 0.004 0.000 0.231 580 S C 0.872 175.603 174.600 0.218 0.000 0.996 580 S CA 0.259 58.558 58.200 0.165 0.000 0.942 580 S CB 0.014 63.284 63.200 0.117 0.000 0.768 580 S HN 0.460 nan 8.310 nan 0.000 0.520 581 A N 0.973 123.976 122.820 0.305 0.000 2.310 581 A HA 0.609 4.932 4.320 0.004 0.000 0.304 581 A C -0.019 177.809 177.584 0.407 0.000 1.231 581 A CA -0.603 51.654 52.037 0.367 0.000 0.799 581 A CB 0.363 19.620 19.000 0.429 0.000 1.162 581 A HN 1.054 nan 8.150 nan 0.000 0.486 582 C N 0.597 120.084 119.300 0.312 0.000 3.104 582 C HA 0.429 4.891 4.460 0.004 0.000 0.206 582 C C -2.958 172.170 174.990 0.229 0.000 1.429 582 C CA -1.768 57.403 59.018 0.256 0.000 1.105 582 C CB -0.537 27.392 27.740 0.314 0.000 1.904 582 C HN 0.547 nan 8.230 nan 0.000 0.626 583 P HA 0.242 nan 4.420 nan 0.000 0.261 583 P C -0.506 176.818 177.300 0.040 0.000 1.173 583 P CA 1.157 64.219 63.100 -0.064 0.000 0.760 583 P CB 0.130 31.773 31.700 -0.095 0.000 0.783 584 F N -0.275 119.616 119.950 -0.098 0.000 2.613 584 F HA 0.782 5.312 4.527 0.004 0.000 0.314 584 F C -0.782 174.933 175.800 -0.142 0.000 1.075 584 F CA -1.295 56.651 58.000 -0.089 0.000 0.945 584 F CB 1.558 40.372 39.000 -0.311 0.000 1.310 584 F HN 0.354 nan 8.300 nan 0.000 0.467 585 S N 0.201 115.986 115.700 0.141 0.000 2.536 585 S HA 0.880 5.352 4.470 0.004 0.000 0.271 585 S C -0.702 173.867 174.600 -0.052 0.000 1.134 585 S CA -0.135 58.085 58.200 0.033 0.000 0.897 585 S CB 1.388 64.690 63.200 0.170 0.000 1.094 585 S HN 1.431 nan 8.310 nan 0.000 0.473 586 G N 0.749 109.459 108.800 -0.149 0.000 3.267 586 G HA2 0.760 4.722 3.960 0.004 0.000 0.200 586 G HA3 0.760 4.722 3.960 0.004 0.000 0.200 586 G C -1.084 173.815 174.900 -0.001 0.000 1.603 586 G CA -0.322 44.615 45.100 -0.272 0.000 0.753 586 G HN 1.099 nan 8.290 nan 0.000 0.755 587 W N -2.045 119.263 121.300 0.013 0.000 3.075 587 W HA 0.773 5.435 4.660 0.004 0.000 0.334 587 W C -1.808 174.705 176.519 -0.011 0.000 1.243 587 W CA -2.052 55.308 57.345 0.025 0.000 1.170 587 W CB 0.457 29.980 29.460 0.105 0.000 1.452 587 W HN 0.348 nan 8.180 nan 0.000 0.572 588 Y N 2.644 123.134 120.300 0.318 0.000 2.336 588 Y HA 0.284 4.836 4.550 0.004 0.000 0.331 588 Y C 0.893 176.857 175.900 0.106 0.000 1.211 588 Y CA -0.525 57.635 58.100 0.099 0.000 1.346 588 Y CB 1.125 39.534 38.460 -0.086 0.000 1.271 588 Y HN 0.438 nan 8.280 nan 0.000 0.538 589 M N 2.414 122.161 119.600 0.244 0.000 2.188 589 M HA 0.322 4.804 4.480 0.004 0.000 0.357 589 M C 1.191 177.491 176.300 -0.001 0.000 1.204 589 M CA 0.068 55.443 55.300 0.125 0.000 1.095 589 M CB 1.152 33.804 32.600 0.086 0.000 1.604 589 M HN 0.883 nan 8.290 nan 0.000 0.464 590 G N 1.335 110.088 108.800 -0.079 0.000 2.469 590 G HA2 -0.253 3.709 3.960 0.004 0.000 0.220 590 G HA3 -0.253 3.709 3.960 0.004 0.000 0.220 590 G C 1.168 175.904 174.900 -0.273 0.000 1.136 590 G CA 1.530 46.489 45.100 -0.234 0.000 0.759 590 G HN 0.882 nan 8.290 nan 0.000 0.562 591 T N -0.524 113.910 114.554 -0.201 0.000 2.881 591 T HA -0.072 4.280 4.350 0.004 0.000 0.270 591 T C 1.921 176.462 174.700 -0.265 0.000 1.068 591 T CA 1.596 63.541 62.100 -0.260 0.000 1.131 591 T CB -0.299 68.382 68.868 -0.311 0.000 0.871 591 T HN 0.535 nan 8.240 nan 0.000 0.479 592 E N 1.069 121.138 120.200 -0.218 0.000 2.085 592 E HA -0.067 4.285 4.350 0.004 0.000 0.194 592 E C 2.130 178.485 176.600 -0.408 0.000 0.994 592 E CA 1.477 57.763 56.400 -0.190 0.000 0.801 592 E CB -0.367 29.367 29.700 0.057 0.000 0.743 592 E HN 0.598 nan 8.360 nan 0.000 0.453 593 I N 0.389 120.536 120.570 -0.705 0.000 2.270 593 I HA -0.068 4.104 4.170 0.004 0.000 0.239 593 I C 2.623 178.200 176.117 -0.901 0.000 1.080 593 I CA 1.054 61.663 61.300 -1.151 0.000 1.383 593 I CB -0.571 36.559 38.000 -1.449 0.000 1.097 593 I HN 0.109 nan 8.210 nan 0.000 0.420 594 G N 0.497 108.965 108.800 -0.553 0.000 2.422 594 G HA2 -0.087 3.876 3.960 0.004 0.000 0.218 594 G HA3 -0.087 3.876 3.960 0.004 0.000 0.218 594 G C 1.597 176.423 174.900 -0.123 0.000 1.140 594 G CA 0.780 45.737 45.100 -0.238 0.000 0.775 594 G HN 0.210 nan 8.290 nan 0.000 0.545 595 V N 0.440 120.239 119.914 -0.192 0.000 2.391 595 V HA 0.049 4.172 4.120 0.004 0.000 0.237 595 V C 2.797 178.823 176.094 -0.114 0.000 1.046 595 V CA 1.006 63.224 62.300 -0.137 0.000 1.053 595 V CB -0.345 31.369 31.823 -0.181 0.000 0.704 595 V HN 0.121 nan 8.190 nan 0.000 0.475 596 R N 0.768 121.170 120.500 -0.163 0.000 2.055 596 R HA -0.049 4.293 4.340 0.004 0.000 0.228 596 R C 1.953 178.206 176.300 -0.079 0.000 1.143 596 R CA 1.594 57.624 56.100 -0.116 0.000 0.945 596 R CB -1.169 29.053 30.300 -0.129 0.000 0.841 596 R HN 0.485 nan 8.270 nan 0.000 0.429 597 D N 0.137 120.411 120.400 -0.210 0.000 2.117 597 D HA -0.137 4.506 4.640 0.004 0.000 0.198 597 D C 1.948 178.283 176.300 0.059 0.000 0.982 597 D CA 1.194 55.090 54.000 -0.174 0.000 0.828 597 D CB -0.194 40.182 40.800 -0.707 0.000 0.967 597 D HN 0.190 nan 8.370 nan 0.000 0.464 598 Y N -0.130 120.089 120.300 -0.135 0.000 2.314 598 Y HA 0.048 4.600 4.550 0.004 0.000 0.294 598 Y C 2.378 178.325 175.900 0.078 0.000 1.119 598 Y CA -0.300 57.801 58.100 0.003 0.000 1.179 598 Y CB -0.376 38.056 38.460 -0.046 0.000 1.025 598 Y HN 0.061 nan 8.280 nan 0.000 0.541 599 C N -1.156 118.253 119.300 0.181 0.000 3.230 599 C HA 0.220 4.683 4.460 0.004 0.000 0.300 599 C C 0.244 175.279 174.990 0.074 0.000 1.292 599 C CA -0.837 58.254 59.018 0.122 0.000 1.707 599 C CB -0.430 27.357 27.740 0.079 0.000 2.181 599 C HN 0.187 nan 8.230 nan 0.000 0.655 600 D N 2.250 122.685 120.400 0.059 0.000 2.506 600 D HA -0.010 4.633 4.640 0.004 0.000 0.234 600 D C 1.027 177.363 176.300 0.061 0.000 1.143 600 D CA 0.510 54.534 54.000 0.040 0.000 0.871 600 D CB 0.487 41.308 40.800 0.035 0.000 1.190 600 D HN 0.238 nan 8.370 nan 0.000 0.459 601 N N 0.419 119.145 118.700 0.042 0.000 2.205 601 N HA -0.149 4.594 4.740 0.004 0.000 0.186 601 N C 1.345 176.881 175.510 0.044 0.000 1.015 601 N CA 0.852 53.930 53.050 0.046 0.000 0.862 601 N CB -0.107 38.401 38.487 0.035 0.000 0.986 601 N HN 0.393 nan 8.380 nan 0.000 0.429 602 S N -0.520 115.203 115.700 0.039 0.000 2.575 602 S HA 0.240 4.713 4.470 0.004 0.000 0.215 602 S C 1.081 175.703 174.600 0.036 0.000 0.966 602 S CA -0.281 57.939 58.200 0.034 0.000 0.911 602 S CB 0.659 63.879 63.200 0.033 0.000 0.780 602 S HN 0.020 nan 8.310 nan 0.000 0.514 603 R N 0.091 120.627 120.500 0.060 0.000 3.006 603 R HA 0.404 4.746 4.340 0.004 0.000 0.150 603 R C 0.786 177.121 176.300 0.058 0.000 1.285 603 R CA -0.531 55.618 56.100 0.081 0.000 0.813 603 R CB -1.033 29.375 30.300 0.181 0.000 1.582 603 R HN 0.266 nan 8.270 nan 0.000 0.441 604 Y N 1.459 121.867 120.300 0.180 0.000 2.352 604 Y HA -0.116 4.436 4.550 0.004 0.000 0.292 604 Y C 0.696 176.664 175.900 0.112 0.000 1.136 604 Y CA 1.295 59.498 58.100 0.171 0.000 1.227 604 Y CB -0.157 38.472 38.460 0.281 0.000 0.991 604 Y HN 0.493 nan 8.280 nan 0.000 0.545 605 N N 0.348 119.189 118.700 0.235 0.000 2.727 605 N HA -0.216 4.526 4.740 0.004 0.000 0.251 605 N C 0.199 175.795 175.510 0.143 0.000 1.040 605 N CA 0.815 53.955 53.050 0.151 0.000 0.712 605 N CB -1.479 37.068 38.487 0.100 0.000 0.912 605 N HN 0.648 nan 8.380 nan 0.000 0.545 606 I N -3.280 117.381 120.570 0.151 0.000 3.793 606 I HA 0.112 4.285 4.170 0.004 0.000 0.315 606 I C 1.671 177.860 176.117 0.121 0.000 1.275 606 I CA -0.413 60.949 61.300 0.104 0.000 1.214 606 I CB -0.120 37.900 38.000 0.032 0.000 1.018 606 I HN 0.159 nan 8.210 nan 0.000 0.439 607 L N 1.140 122.456 121.223 0.154 0.000 2.012 607 L HA -0.178 4.164 4.340 0.004 0.000 0.210 607 L C 2.712 179.758 176.870 0.293 0.000 1.073 607 L CA 1.850 56.815 54.840 0.208 0.000 0.748 607 L CB -0.431 41.727 42.059 0.164 0.000 0.891 607 L HN 0.389 nan 8.230 nan 0.000 0.431 608 E N -0.310 120.048 120.200 0.263 0.000 2.038 608 E HA -0.310 4.043 4.350 0.004 0.000 0.195 608 E C 2.025 178.648 176.600 0.039 0.000 1.000 608 E CA 1.561 58.065 56.400 0.174 0.000 0.803 608 E CB -0.118 29.637 29.700 0.092 0.000 0.750 608 E HN 0.451 nan 8.360 nan 0.000 0.448 609 E N 0.573 120.787 120.200 0.023 0.000 2.118 609 E HA -0.190 4.163 4.350 0.004 0.000 0.195 609 E C 2.119 178.681 176.600 -0.063 0.000 0.992 609 E CA 1.173 57.548 56.400 -0.041 0.000 0.804 609 E CB 0.182 29.865 29.700 -0.029 0.000 0.741 609 E HN 0.037 nan 8.360 nan 0.000 0.458 610 V N 1.008 120.940 119.914 0.030 0.000 2.307 610 V HA -0.222 3.900 4.120 0.004 0.000 0.245 610 V C 2.470 178.606 176.094 0.069 0.000 1.045 610 V CA 1.716 64.075 62.300 0.098 0.000 1.024 610 V CB -0.767 31.189 31.823 0.223 0.000 0.651 610 V HN 0.434 nan 8.190 nan 0.000 0.449 611 A N -0.395 122.501 122.820 0.125 0.000 1.940 611 A HA -0.259 4.064 4.320 0.004 0.000 0.219 611 A C 2.295 179.811 177.584 -0.113 0.000 1.176 611 A CA 2.017 54.116 52.037 0.103 0.000 0.631 611 A CB -0.467 18.697 19.000 0.273 0.000 0.814 611 A HN 0.525 nan 8.150 nan 0.000 0.446 612 K N -0.325 119.964 120.400 -0.185 0.000 2.009 612 K HA -0.147 4.175 4.320 0.004 0.000 0.210 612 K C 1.898 178.289 176.600 -0.348 0.000 1.049 612 K CA 1.505 57.638 56.287 -0.258 0.000 0.929 612 K CB -0.179 32.183 32.500 -0.231 0.000 0.714 612 K HN 0.294 nan 8.250 nan 0.000 0.440 613 K N 0.348 120.445 120.400 -0.504 0.000 2.283 613 K HA -0.041 4.281 4.320 0.004 0.000 0.202 613 K C 1.879 177.939 176.600 -0.900 0.000 1.048 613 K CA 0.994 56.714 56.287 -0.945 0.000 0.948 613 K CB -0.026 31.468 32.500 -1.677 0.000 0.742 613 K HN 0.271 nan 8.250 nan 0.000 0.458 614 M N 0.096 119.422 119.600 -0.455 0.000 2.558 614 M HA -0.064 4.419 4.480 0.004 0.000 0.255 614 M C -0.230 175.960 176.300 -0.183 0.000 1.113 614 M CA 0.361 55.527 55.300 -0.223 0.000 1.097 614 M CB -0.171 32.419 32.600 -0.016 0.000 1.426 614 M HN 0.026 nan 8.290 nan 0.000 0.488 615 D N 1.547 121.819 120.400 -0.214 0.000 2.699 615 D HA -0.154 4.489 4.640 0.004 0.000 0.239 615 D C -0.817 175.422 176.300 -0.101 0.000 1.136 615 D CA 0.384 54.286 54.000 -0.164 0.000 0.668 615 D CB -0.949 39.762 40.800 -0.148 0.000 1.060 615 D HN 0.278 nan 8.370 nan 0.000 0.429 616 L N -0.010 121.164 121.223 -0.082 0.000 2.453 616 L HA 0.277 4.620 4.340 0.004 0.000 0.261 616 L C 1.046 177.863 176.870 -0.089 0.000 1.179 616 L CA -0.535 54.294 54.840 -0.018 0.000 0.813 616 L CB 0.440 42.557 42.059 0.097 0.000 1.110 616 L HN 0.094 nan 8.230 nan 0.000 0.466 617 D N 2.009 122.388 120.400 -0.034 0.000 2.344 617 D HA 0.130 4.773 4.640 0.004 0.000 0.253 617 D C 0.262 176.461 176.300 -0.168 0.000 1.255 617 D CA 0.237 54.193 54.000 -0.074 0.000 0.894 617 D CB 0.885 41.684 40.800 -0.001 0.000 1.067 617 D HN 0.355 nan 8.370 nan 0.000 0.492 618 M N 3.009 122.370 119.600 -0.398 0.000 2.419 618 M HA 0.175 4.657 4.480 0.004 0.000 0.252 618 M C 1.498 177.567 176.300 -0.385 0.000 1.143 618 M CA -0.148 54.642 55.300 -0.850 0.000 0.985 618 M CB 0.620 32.563 32.600 -1.096 0.000 1.489 618 M HN 0.184 nan 8.290 nan 0.000 0.484 619 R N 1.601 122.010 120.500 -0.152 0.000 2.161 619 R HA 0.048 4.390 4.340 0.004 0.000 0.213 619 R C 0.394 176.719 176.300 0.042 0.000 1.055 619 R CA 0.742 56.810 56.100 -0.054 0.000 0.996 619 R CB 0.188 30.462 30.300 -0.043 0.000 0.901 619 R HN 0.272 nan 8.270 nan 0.000 0.456 620 K N 0.167 120.629 120.400 0.104 0.000 2.443 620 K HA 0.220 4.542 4.320 0.004 0.000 0.252 620 K C 0.350 177.107 176.600 0.262 0.000 0.933 620 K CA -0.377 55.999 56.287 0.149 0.000 0.792 620 K CB 2.007 34.563 32.500 0.093 0.000 1.185 620 K HN -0.143 nan 8.250 nan 0.000 0.425 621 T N -1.050 113.636 114.554 0.220 0.000 2.759 621 T HA -0.242 4.110 4.350 0.004 0.000 0.269 621 T C 1.855 176.604 174.700 0.082 0.000 1.042 621 T CA 1.895 64.081 62.100 0.144 0.000 1.140 621 T CB -0.582 68.314 68.868 0.046 0.000 0.864 621 T HN 0.680 nan 8.240 nan 0.000 0.455 622 S N 2.110 117.861 115.700 0.085 0.000 2.537 622 S HA -0.089 4.384 4.470 0.004 0.000 0.240 622 S C 2.114 176.760 174.600 0.078 0.000 0.981 622 S CA 0.905 59.141 58.200 0.059 0.000 0.948 622 S CB -0.969 62.261 63.200 0.049 0.000 0.759 622 S HN 0.808 nan 8.310 nan 0.000 0.531 623 S N 1.803 117.585 115.700 0.136 0.000 2.481 623 S HA 0.179 4.652 4.470 0.004 0.000 0.231 623 S C 1.008 175.687 174.600 0.132 0.000 0.996 623 S CA 0.413 58.703 58.200 0.151 0.000 0.942 623 S CB -0.978 62.352 63.200 0.218 0.000 0.768 623 S HN 0.648 nan 8.310 nan 0.000 0.520 624 L N 0.840 122.107 121.223 0.074 0.000 3.717 624 L HA -0.169 4.173 4.340 0.004 0.000 0.411 624 L C 1.600 178.477 176.870 0.011 0.000 1.233 624 L CA 0.643 55.469 54.840 -0.024 0.000 0.917 624 L CB -2.431 39.629 42.059 0.001 0.000 1.902 624 L HN 0.737 nan 8.230 nan 0.000 0.894 625 W N 0.078 121.394 121.300 0.027 0.000 2.379 625 W HA -0.144 4.518 4.660 0.004 0.000 0.307 625 W C 1.774 178.318 176.519 0.042 0.000 1.200 625 W CA 1.371 58.735 57.345 0.031 0.000 1.297 625 W CB -0.792 28.678 29.460 0.017 0.000 1.140 625 W HN 0.233 nan 8.180 nan 0.000 0.507 626 K N 1.121 121.017 120.400 -0.841 0.000 2.034 626 K HA -0.228 4.095 4.320 0.004 0.000 0.214 626 K C 1.525 177.992 176.600 -0.222 0.000 1.051 626 K CA 2.694 58.572 56.287 -0.681 0.000 0.931 626 K CB -0.517 31.437 32.500 -0.910 0.000 0.715 626 K HN 0.067 nan 8.250 nan 0.000 0.446 627 D N 0.319 120.602 120.400 -0.195 0.000 2.123 627 D HA -0.183 4.460 4.640 0.004 0.000 0.196 627 D C 2.015 178.325 176.300 0.017 0.000 0.992 627 D CA 1.164 55.120 54.000 -0.073 0.000 0.833 627 D CB -0.043 40.719 40.800 -0.062 0.000 0.954 627 D HN 0.226 nan 8.370 nan 0.000 0.455 628 Q N -0.208 119.630 119.800 0.064 0.000 2.046 628 Q HA -0.048 4.295 4.340 0.004 0.000 0.200 628 Q C 2.153 178.259 176.000 0.176 0.000 0.975 628 Q CA 1.316 57.196 55.803 0.128 0.000 0.836 628 Q CB -0.104 28.728 28.738 0.157 0.000 0.896 628 Q HN 0.301 nan 8.270 nan 0.000 0.428 629 A N 0.394 123.337 122.820 0.204 0.000 1.933 629 A HA -0.187 4.135 4.320 0.004 0.000 0.218 629 A C 1.944 179.658 177.584 0.216 0.000 1.175 629 A CA 1.153 53.343 52.037 0.254 0.000 0.628 629 A CB -0.680 18.493 19.000 0.287 0.000 0.814 629 A HN 0.443 nan 8.150 nan 0.000 0.444 630 L N 0.045 121.346 121.223 0.129 0.000 2.012 630 L HA -0.142 4.201 4.340 0.004 0.000 0.210 630 L C 2.436 179.366 176.870 0.101 0.000 1.073 630 L CA 2.101 56.995 54.840 0.090 0.000 0.748 630 L CB -0.610 41.457 42.059 0.014 0.000 0.891 630 L HN 0.176 nan 8.230 nan 0.000 0.431 631 V N -0.242 119.733 119.914 0.102 0.000 2.343 631 V HA -0.237 3.886 4.120 0.004 0.000 0.247 631 V C 2.617 178.791 176.094 0.133 0.000 1.051 631 V CA 1.771 64.132 62.300 0.102 0.000 1.036 631 V CB -0.779 31.105 31.823 0.101 0.000 0.654 631 V HN 0.454 nan 8.190 nan 0.000 0.451 632 E N -0.062 120.266 120.200 0.212 0.000 2.106 632 E HA -0.126 4.227 4.350 0.004 0.000 0.192 632 E C 2.131 178.878 176.600 0.245 0.000 0.984 632 E CA 1.168 57.748 56.400 0.300 0.000 0.806 632 E CB -0.272 29.693 29.700 0.441 0.000 0.750 632 E HN 0.588 nan 8.360 nan 0.000 0.458 633 I N 1.495 122.224 120.570 0.265 0.000 2.315 633 I HA -0.225 3.947 4.170 0.004 0.000 0.248 633 I C 2.064 178.234 176.117 0.088 0.000 1.117 633 I CA 0.750 62.211 61.300 0.268 0.000 1.404 633 I CB -0.198 38.014 38.000 0.353 0.000 1.071 633 I HN 0.053 nan 8.210 nan 0.000 0.419 634 N N 0.754 119.489 118.700 0.058 0.000 2.270 634 N HA -0.061 4.681 4.740 0.004 0.000 0.181 634 N C 1.974 177.459 175.510 -0.043 0.000 1.016 634 N CA 1.175 54.220 53.050 -0.009 0.000 0.870 634 N CB 0.061 38.540 38.487 -0.013 0.000 0.979 634 N HN 0.348 nan 8.380 nan 0.000 0.431 635 I N 1.337 121.867 120.570 -0.067 0.000 2.226 635 I HA -0.226 3.946 4.170 0.004 0.000 0.245 635 I C 2.428 178.394 176.117 -0.252 0.000 1.100 635 I CA 0.795 61.993 61.300 -0.169 0.000 1.374 635 I CB -0.194 37.647 38.000 -0.264 0.000 1.057 635 I HN 0.048 nan 8.210 nan 0.000 0.413 636 A N 0.214 122.832 122.820 -0.336 0.000 1.902 636 A HA -0.151 4.171 4.320 0.004 0.000 0.217 636 A C 2.428 179.944 177.584 -0.113 0.000 1.181 636 A CA 1.701 53.501 52.037 -0.395 0.000 0.623 636 A CB -0.935 17.524 19.000 -0.901 0.000 0.818 636 A HN 0.233 nan 8.150 nan 0.000 0.443 637 V N -0.006 119.869 119.914 -0.065 0.000 2.261 637 V HA -0.261 3.862 4.120 0.004 0.000 0.246 637 V C 2.590 178.685 176.094 0.002 0.000 1.047 637 V CA 2.069 64.362 62.300 -0.011 0.000 1.015 637 V CB -0.749 30.985 31.823 -0.149 0.000 0.642 637 V HN 0.571 nan 8.190 nan 0.000 0.446 638 L N -1.377 119.820 121.223 -0.043 0.000 2.046 638 L HA -0.211 4.131 4.340 0.004 0.000 0.208 638 L C 2.478 179.384 176.870 0.059 0.000 1.077 638 L CA 1.994 56.827 54.840 -0.012 0.000 0.747 638 L CB -0.692 41.359 42.059 -0.014 0.000 0.896 638 L HN 0.433 nan 8.230 nan 0.000 0.432 639 Y N 0.364 120.607 120.300 -0.096 0.000 2.181 639 Y HA -0.258 4.295 4.550 0.004 0.000 0.288 639 Y C 2.725 178.603 175.900 -0.037 0.000 1.146 639 Y CA 1.755 59.791 58.100 -0.106 0.000 1.164 639 Y CB -0.205 38.123 38.460 -0.221 0.000 0.982 639 Y HN 0.066 nan 8.280 nan 0.000 0.515 640 S N 0.159 115.836 115.700 -0.038 0.000 2.356 640 S HA -0.155 4.318 4.470 0.004 0.000 0.223 640 S C 1.764 176.334 174.600 -0.051 0.000 1.032 640 S CA 1.469 59.616 58.200 -0.088 0.000 1.005 640 S CB -0.731 62.518 63.200 0.081 0.000 0.867 640 S HN 0.427 nan 8.310 nan 0.000 0.449 641 F N 2.012 121.896 119.950 -0.110 0.000 2.102 641 F HA -0.104 4.426 4.527 0.005 0.000 0.298 641 F C 2.694 178.429 175.800 -0.107 0.000 1.105 641 F CA 1.200 59.157 58.000 -0.071 0.000 1.239 641 F CB -0.787 38.197 39.000 -0.025 0.000 0.991 641 F HN 0.197 nan 8.300 nan 0.000 0.474 642 Q N -0.683 119.151 119.800 0.056 0.000 2.135 642 Q HA -0.179 4.163 4.340 0.004 0.000 0.204 642 Q C 2.317 178.236 176.000 -0.135 0.000 0.981 642 Q CA 1.882 57.660 55.803 -0.042 0.000 0.856 642 Q CB -0.372 28.340 28.738 -0.044 0.000 0.902 642 Q HN 0.277 nan 8.270 nan 0.000 0.425 643 S N 0.772 116.315 115.700 -0.261 0.000 2.406 643 S HA -0.089 4.384 4.470 0.004 0.000 0.228 643 S C 0.908 175.389 174.600 -0.198 0.000 1.020 643 S CA 1.018 59.032 58.200 -0.310 0.000 0.965 643 S CB 0.015 62.883 63.200 -0.553 0.000 0.798 643 S HN 0.324 nan 8.310 nan 0.000 0.488 644 D N 0.873 121.165 120.400 -0.180 0.000 2.340 644 D HA 0.132 4.775 4.640 0.004 0.000 0.220 644 D C -0.051 176.178 176.300 -0.119 0.000 1.039 644 D CA 0.154 54.065 54.000 -0.149 0.000 0.866 644 D CB -0.019 40.672 40.800 -0.181 0.000 0.913 644 D HN 0.287 nan 8.370 nan 0.000 0.523 645 K N -0.315 120.025 120.400 -0.099 0.000 3.162 645 K HA -0.126 4.197 4.320 0.004 0.000 0.268 645 K C -0.891 175.671 176.600 -0.063 0.000 1.062 645 K CA 0.111 56.354 56.287 -0.074 0.000 0.769 645 K CB -1.771 30.687 32.500 -0.071 0.000 1.274 645 K HN 0.024 nan 8.250 nan 0.000 0.478 646 V N 1.132 121.021 119.914 -0.042 0.000 2.448 646 V HA 0.164 4.287 4.120 0.004 0.000 0.295 646 V C 0.754 176.920 176.094 0.120 0.000 1.025 646 V CA -0.748 61.557 62.300 0.008 0.000 0.859 646 V CB 1.951 33.713 31.823 -0.102 0.000 0.988 646 V HN 0.270 nan 8.190 nan 0.000 0.431 647 T N 6.318 120.899 114.554 0.046 0.000 2.908 647 T HA 0.395 4.748 4.350 0.004 0.000 0.301 647 T C -0.248 174.525 174.700 0.120 0.000 1.019 647 T CA 0.833 62.886 62.100 -0.077 0.000 1.152 647 T CB 0.138 68.781 68.868 -0.375 0.000 0.966 647 T HN 0.566 nan 8.240 nan 0.000 0.540 648 I N 2.394 122.986 120.570 0.038 0.000 2.918 648 I HA 0.618 4.791 4.170 0.004 0.000 0.301 648 I C -1.442 174.719 176.117 0.074 0.000 1.312 648 I CA -0.998 60.366 61.300 0.106 0.000 1.007 648 I CB 1.999 39.994 38.000 -0.007 0.000 1.281 648 I HN 0.456 nan 8.210 nan 0.000 0.440 649 V N 5.162 125.178 119.914 0.170 0.000 2.735 649 V HA 0.507 4.630 4.120 0.004 0.000 0.310 649 V C -1.117 175.035 176.094 0.097 0.000 1.061 649 V CA -0.281 62.109 62.300 0.151 0.000 0.913 649 V CB 2.250 34.236 31.823 0.272 0.000 1.005 649 V HN 0.880 nan 8.190 nan 0.000 0.428 650 D N 3.600 124.036 120.400 0.061 0.000 2.354 650 D HA 0.209 4.852 4.640 0.004 0.000 0.247 650 D C 1.189 177.493 176.300 0.006 0.000 1.138 650 D CA 0.083 54.104 54.000 0.034 0.000 0.958 650 D CB 0.541 41.339 40.800 -0.003 0.000 1.144 650 D HN 0.739 nan 8.370 nan 0.000 0.458 651 H N 0.060 119.052 119.070 -0.130 0.000 2.491 651 H HA -0.120 4.439 4.556 0.004 0.000 0.290 651 H C 0.933 176.139 175.328 -0.203 0.000 1.050 651 H CA 1.207 57.143 56.048 -0.187 0.000 1.309 651 H CB -0.567 29.037 29.762 -0.264 0.000 1.392 651 H HN 0.529 nan 8.280 nan 0.000 0.554 652 H N 0.739 119.601 119.070 -0.346 0.000 2.307 652 H HA -0.069 4.489 4.556 0.004 0.000 0.303 652 H C 2.444 177.749 175.328 -0.039 0.000 1.073 652 H CA 1.368 57.313 56.048 -0.172 0.000 1.338 652 H CB -0.257 29.380 29.762 -0.210 0.000 1.389 652 H HN 0.387 nan 8.280 nan 0.000 0.503 653 S N 0.643 116.393 115.700 0.085 0.000 2.359 653 S HA -0.153 4.320 4.470 0.004 0.000 0.224 653 S C 2.444 177.112 174.600 0.113 0.000 1.035 653 S CA 1.310 59.565 58.200 0.090 0.000 1.018 653 S CB -0.348 62.898 63.200 0.077 0.000 0.876 653 S HN 0.480 nan 8.310 nan 0.000 0.448 654 A N 0.756 123.643 122.820 0.112 0.000 1.902 654 A HA -0.091 4.232 4.320 0.004 0.000 0.217 654 A C 2.491 180.177 177.584 0.169 0.000 1.181 654 A CA 2.469 54.593 52.037 0.145 0.000 0.623 654 A CB -1.609 17.466 19.000 0.125 0.000 0.818 654 A HN 0.801 nan 8.150 nan 0.000 0.443 655 T N -2.433 112.204 114.554 0.138 0.000 2.857 655 T HA -0.090 4.263 4.350 0.004 0.000 0.266 655 T C 1.750 176.580 174.700 0.217 0.000 1.048 655 T CA 1.347 63.553 62.100 0.177 0.000 1.139 655 T CB -0.281 68.655 68.868 0.113 0.000 0.874 655 T HN 0.602 nan 8.240 nan 0.000 0.455 656 E N 1.131 121.430 120.200 0.165 0.000 2.051 656 E HA -0.131 4.221 4.350 0.004 0.000 0.192 656 E C 2.324 179.008 176.600 0.141 0.000 0.991 656 E CA 1.289 57.774 56.400 0.141 0.000 0.799 656 E CB -0.203 29.562 29.700 0.108 0.000 0.748 656 E HN 0.525 nan 8.360 nan 0.000 0.449 657 S N 0.153 115.945 115.700 0.153 0.000 2.382 657 S HA -0.137 4.335 4.470 0.004 0.000 0.228 657 S C 1.485 176.193 174.600 0.181 0.000 1.027 657 S CA 0.981 59.271 58.200 0.149 0.000 0.991 657 S CB -0.406 62.883 63.200 0.150 0.000 0.823 657 S HN 0.382 nan 8.310 nan 0.000 0.469 658 F N 2.216 122.233 119.950 0.111 0.000 2.134 658 F HA -0.105 4.424 4.527 0.004 0.000 0.299 658 F C 1.843 177.741 175.800 0.164 0.000 1.097 658 F CA 1.080 59.165 58.000 0.141 0.000 1.264 658 F CB -0.205 38.858 39.000 0.106 0.000 1.001 658 F HN 0.098 nan 8.300 nan 0.000 0.479 659 I N 0.688 121.308 120.570 0.085 0.000 2.252 659 I HA -0.256 3.917 4.170 0.004 0.000 0.245 659 I C 2.230 178.309 176.117 -0.064 0.000 1.102 659 I CA 1.414 62.714 61.300 -0.001 0.000 1.385 659 I CB -1.178 36.885 38.000 0.106 0.000 1.064 659 I HN 0.202 nan 8.210 nan 0.000 0.414 660 K N -0.428 119.971 120.400 -0.002 0.000 2.032 660 K HA -0.266 4.056 4.320 0.004 0.000 0.209 660 K C 2.173 178.760 176.600 -0.021 0.000 1.048 660 K CA 1.756 58.044 56.287 0.001 0.000 0.927 660 K CB -0.440 32.084 32.500 0.040 0.000 0.712 660 K HN 0.321 nan 8.250 nan 0.000 0.441 661 H N 0.865 119.860 119.070 -0.125 0.000 2.319 661 H HA -0.086 4.472 4.556 0.004 0.000 0.299 661 H C 2.030 177.235 175.328 -0.204 0.000 1.092 661 H CA 2.081 58.039 56.048 -0.149 0.000 1.302 661 H CB -0.050 29.606 29.762 -0.177 0.000 1.373 661 H HN 0.090 nan 8.280 nan 0.000 0.497 662 M N -0.004 119.308 119.600 -0.481 0.000 2.132 662 M HA -0.157 4.325 4.480 0.004 0.000 0.263 662 M C 1.957 178.197 176.300 -0.099 0.000 1.065 662 M CA 1.988 57.042 55.300 -0.410 0.000 1.122 662 M CB -0.034 32.312 32.600 -0.424 0.000 1.365 662 M HN 0.429 nan 8.290 nan 0.000 0.411 663 E N 0.262 120.399 120.200 -0.106 0.000 2.058 663 E HA -0.246 4.106 4.350 0.004 0.000 0.194 663 E C 1.800 178.396 176.600 -0.007 0.000 0.997 663 E CA 1.596 57.968 56.400 -0.045 0.000 0.801 663 E CB -0.383 29.281 29.700 -0.061 0.000 0.746 663 E HN 0.626 nan 8.360 nan 0.000 0.450 664 N N 0.444 119.108 118.700 -0.060 0.000 2.104 664 N HA -0.219 4.524 4.740 0.004 0.000 0.190 664 N C 1.638 177.108 175.510 -0.066 0.000 1.024 664 N CA 0.977 53.998 53.050 -0.049 0.000 0.853 664 N CB 0.145 38.606 38.487 -0.043 0.000 1.008 664 N HN 0.135 nan 8.380 nan 0.000 0.424 665 E N 0.019 120.115 120.200 -0.174 0.000 2.110 665 E HA -0.171 4.181 4.350 0.004 0.000 0.193 665 E C 1.784 178.317 176.600 -0.113 0.000 0.988 665 E CA 0.831 57.110 56.400 -0.202 0.000 0.804 665 E CB -0.444 29.020 29.700 -0.393 0.000 0.745 665 E HN 0.543 nan 8.360 nan 0.000 0.458 666 Y N 1.269 121.501 120.300 -0.114 0.000 2.145 666 Y HA -0.178 4.374 4.550 0.005 0.000 0.286 666 Y C 2.624 178.506 175.900 -0.030 0.000 1.145 666 Y CA 1.635 59.707 58.100 -0.047 0.000 1.148 666 Y CB -0.103 38.335 38.460 -0.037 0.000 0.981 666 Y HN -0.014 nan 8.280 nan 0.000 0.507 667 R N -1.591 118.975 120.500 0.109 0.000 2.066 667 R HA -0.134 4.209 4.340 0.004 0.000 0.232 667 R C 2.120 178.435 176.300 0.025 0.000 1.131 667 R CA 1.665 57.798 56.100 0.056 0.000 0.955 667 R CB -0.798 29.522 30.300 0.033 0.000 0.851 667 R HN 0.309 nan 8.270 nan 0.000 0.432 668 C N -0.824 118.481 119.300 0.009 0.000 2.533 668 C HA 0.180 4.643 4.460 0.004 0.000 0.272 668 C C 2.214 177.199 174.990 -0.008 0.000 1.371 668 C CA -0.054 58.968 59.018 0.006 0.000 1.758 668 C CB -0.438 27.314 27.740 0.020 0.000 1.972 668 C HN 0.435 nan 8.230 nan 0.000 0.522 669 R N -0.156 120.321 120.500 -0.038 0.000 2.419 669 R HA 0.289 4.632 4.340 0.004 0.000 0.235 669 R C 1.425 177.678 176.300 -0.077 0.000 0.899 669 R CA 0.938 57.001 56.100 -0.061 0.000 1.048 669 R CB 0.304 30.544 30.300 -0.101 0.000 1.182 669 R HN 0.370 nan 8.270 nan 0.000 0.544 670 G N -0.570 108.185 108.800 -0.074 0.000 2.159 670 G HA2 -0.159 3.804 3.960 0.004 0.000 0.256 670 G HA3 -0.159 3.804 3.960 0.004 0.000 0.256 670 G C 0.149 174.926 174.900 -0.204 0.000 0.977 670 G CA 0.024 45.086 45.100 -0.064 0.000 0.652 670 G HN 0.806 nan 8.290 nan 0.000 0.531 671 G N -2.411 106.126 108.800 -0.438 0.000 2.325 671 G HA2 0.551 4.514 3.960 0.004 0.000 0.297 671 G HA3 0.551 4.514 3.960 0.004 0.000 0.297 671 G C -1.006 173.529 174.900 -0.608 0.000 1.448 671 G CA 0.324 44.981 45.100 -0.737 0.000 0.838 671 G HN 1.723 nan 8.290 nan 0.000 0.579 672 C N 2.518 121.492 119.300 -0.542 0.000 3.027 672 C HA 0.649 5.111 4.460 0.004 0.000 0.350 672 C C -2.524 172.360 174.990 -0.177 0.000 1.042 672 C CA -1.286 57.581 59.018 -0.252 0.000 1.350 672 C CB 0.724 28.374 27.740 -0.149 0.000 1.809 672 C HN 0.638 nan 8.230 nan 0.000 0.513 673 P HA 0.410 nan 4.420 nan 0.000 0.271 673 P C -0.638 176.566 177.300 -0.160 0.000 1.220 673 P CA 0.565 63.299 63.100 -0.609 0.000 0.768 673 P CB 1.140 32.272 31.700 -0.946 0.000 0.848 674 A N 2.389 125.190 122.820 -0.032 0.000 2.459 674 A HA 0.418 4.741 4.320 0.004 0.000 0.296 674 A C -1.112 176.538 177.584 0.111 0.000 1.039 674 A CA -0.543 51.565 52.037 0.117 0.000 0.698 674 A CB 1.255 20.453 19.000 0.330 0.000 1.261 674 A HN 0.446 nan 8.150 nan 0.000 0.405 675 D N 2.037 122.493 120.400 0.093 0.000 2.443 675 D HA 0.146 4.788 4.640 0.004 0.000 0.221 675 D C 0.740 177.187 176.300 0.244 0.000 1.097 675 D CA -0.499 53.592 54.000 0.150 0.000 0.865 675 D CB 0.400 41.248 40.800 0.081 0.000 1.034 675 D HN 0.592 nan 8.370 nan 0.000 0.511 676 W N 3.983 125.329 121.300 0.075 0.000 2.342 676 W HA -0.235 4.428 4.660 0.005 0.000 0.297 676 W C 1.645 178.203 176.519 0.065 0.000 1.213 676 W CA 1.061 58.437 57.345 0.052 0.000 1.251 676 W CB 0.101 29.569 29.460 0.013 0.000 1.136 676 W HN 0.317 nan 8.180 nan 0.000 0.526 677 V N -0.443 119.774 119.914 0.504 0.000 2.392 677 V HA -0.322 3.800 4.120 0.004 0.000 0.249 677 V C 1.602 177.808 176.094 0.188 0.000 1.059 677 V CA 2.111 64.646 62.300 0.392 0.000 1.051 677 V CB -0.960 31.094 31.823 0.385 0.000 0.658 677 V HN 0.299 nan 8.190 nan 0.000 0.455 678 W N -1.251 120.056 121.300 0.011 0.000 2.576 678 W HA 0.169 4.832 4.660 0.004 0.000 0.275 678 W C 2.223 178.656 176.519 -0.143 0.000 1.241 678 W CA 0.139 57.457 57.345 -0.045 0.000 1.328 678 W CB -0.141 29.311 29.460 -0.012 0.000 1.092 678 W HN 0.079 nan 8.180 nan 0.000 0.586 679 I N 0.023 120.584 120.570 -0.015 0.000 2.315 679 I HA -0.099 4.074 4.170 0.004 0.000 0.248 679 I C 0.637 176.566 176.117 -0.313 0.000 1.117 679 I CA 0.845 62.007 61.300 -0.230 0.000 1.404 679 I CB -1.553 36.242 38.000 -0.341 0.000 1.071 679 I HN -0.406 nan 8.210 nan 0.000 0.419 680 V N 3.802 123.443 119.914 -0.454 0.000 2.521 680 V HA 0.086 4.208 4.120 0.004 0.000 0.286 680 V C -1.890 174.031 176.094 -0.289 0.000 1.034 680 V CA -1.097 60.920 62.300 -0.472 0.000 1.045 680 V CB 0.030 31.346 31.823 -0.846 0.000 0.974 680 V HN 0.123 nan 8.190 nan 0.000 0.480 681 P HA 0.156 nan 4.420 nan 0.000 0.270 681 P C -2.009 175.165 177.300 -0.211 0.000 1.223 681 P CA -1.130 61.847 63.100 -0.205 0.000 0.785 681 P CB 0.067 31.654 31.700 -0.189 0.000 0.923 682 P HA 0.087 nan 4.420 nan 0.000 0.257 682 P C -0.115 177.078 177.300 -0.178 0.000 1.281 682 P CA 0.803 63.789 63.100 -0.190 0.000 0.826 682 P CB 0.052 31.634 31.700 -0.197 0.000 1.237 683 M N -4.458 115.004 119.600 -0.230 0.000 2.593 683 M HA 0.563 5.046 4.480 0.004 0.000 0.290 683 M C -0.242 175.960 176.300 -0.163 0.000 1.244 683 M CA -0.642 54.544 55.300 -0.190 0.000 0.857 683 M CB 1.972 34.442 32.600 -0.218 0.000 1.738 683 M HN -0.362 nan 8.290 nan 0.000 0.461 684 S N 0.375 116.028 115.700 -0.078 0.000 3.533 684 S HA -0.178 4.295 4.470 0.004 0.000 0.347 684 S C 1.097 175.677 174.600 -0.033 0.000 1.101 684 S CA 0.848 59.041 58.200 -0.012 0.000 1.009 684 S CB -2.013 61.256 63.200 0.114 0.000 0.916 684 S HN 1.208 nan 8.310 nan 0.000 0.496 685 G N 2.249 110.999 108.800 -0.084 0.000 2.631 685 G HA2 -0.344 3.619 3.960 0.004 0.000 0.219 685 G HA3 -0.344 3.619 3.960 0.004 0.000 0.219 685 G C 1.452 176.228 174.900 -0.206 0.000 1.214 685 G CA 1.652 46.706 45.100 -0.077 0.000 0.785 685 G HN 1.298 nan 8.290 nan 0.000 0.596 686 S N 0.700 116.034 115.700 -0.610 0.000 2.561 686 S HA 0.045 4.517 4.470 0.004 0.000 0.225 686 S C 2.147 176.705 174.600 -0.070 0.000 0.977 686 S CA 0.916 58.598 58.200 -0.864 0.000 0.926 686 S CB -0.372 62.046 63.200 -1.303 0.000 0.769 686 S HN 0.767 nan 8.310 nan 0.000 0.533 687 I N 0.845 121.415 120.570 0.001 0.000 3.684 687 I HA 0.204 4.376 4.170 0.004 0.000 0.304 687 I C 0.562 176.799 176.117 0.200 0.000 1.278 687 I CA -0.111 61.262 61.300 0.123 0.000 1.272 687 I CB -0.681 37.384 38.000 0.108 0.000 1.029 687 I HN 0.222 nan 8.210 nan 0.000 0.458 688 T N -1.468 113.196 114.554 0.183 0.000 2.902 688 T HA 0.452 4.804 4.350 0.004 0.000 0.283 688 T C -1.559 173.309 174.700 0.280 0.000 1.009 688 T CA -1.934 60.288 62.100 0.203 0.000 1.051 688 T CB 1.634 70.574 68.868 0.120 0.000 0.999 688 T HN -0.074 nan 8.240 nan 0.000 0.474 689 P HA -0.052 nan 4.420 nan 0.000 0.223 689 P C 1.845 179.341 177.300 0.327 0.000 1.151 689 P CA 0.798 64.092 63.100 0.324 0.000 0.787 689 P CB -0.351 31.480 31.700 0.217 0.000 0.788 690 V N -3.290 116.759 119.914 0.226 0.000 2.490 690 V HA -0.230 3.893 4.120 0.004 0.000 0.250 690 V C 2.342 178.493 176.094 0.095 0.000 1.061 690 V CA 1.385 63.775 62.300 0.151 0.000 1.064 690 V CB -2.310 29.532 31.823 0.031 0.000 0.670 690 V HN -0.106 nan 8.190 nan 0.000 0.461 691 F N 1.676 121.575 119.950 -0.085 0.000 2.154 691 F HA -0.190 4.340 4.527 0.004 0.000 0.301 691 F C 2.445 178.345 175.800 0.167 0.000 1.087 691 F CA 2.354 60.302 58.000 -0.087 0.000 1.274 691 F CB -0.271 38.560 39.000 -0.281 0.000 1.009 691 F HN 0.282 nan 8.300 nan 0.000 0.485 692 H N -1.188 118.194 119.070 0.519 0.000 2.539 692 H HA 0.126 4.685 4.556 0.004 0.000 0.269 692 H C 0.278 175.853 175.328 0.412 0.000 0.980 692 H CA 0.202 56.523 56.048 0.456 0.000 1.152 692 H CB -0.082 29.926 29.762 0.410 0.000 1.407 692 H HN 0.253 nan 8.280 nan 0.000 0.564 693 Q N 1.893 121.967 119.800 0.456 0.000 2.314 693 Q HA 0.154 4.497 4.340 0.004 0.000 0.259 693 Q C -0.618 175.626 176.000 0.407 0.000 0.951 693 Q CA -0.395 55.631 55.803 0.372 0.000 0.909 693 Q CB 0.840 29.757 28.738 0.299 0.000 1.236 693 Q HN 0.212 nan 8.270 nan 0.000 0.444 694 E N 3.666 124.056 120.200 0.316 0.000 2.360 694 E HA 0.224 4.577 4.350 0.004 0.000 0.269 694 E C -0.536 176.212 176.600 0.246 0.000 1.022 694 E CA 0.295 56.841 56.400 0.243 0.000 0.887 694 E CB 0.802 30.627 29.700 0.208 0.000 0.990 694 E HN 0.589 nan 8.360 nan 0.000 0.426 695 M N 2.719 122.473 119.600 0.256 0.000 2.530 695 M HA 0.386 4.868 4.480 0.004 0.000 0.307 695 M C -0.931 175.496 176.300 0.212 0.000 1.161 695 M CA -0.736 54.728 55.300 0.273 0.000 0.903 695 M CB 1.725 34.529 32.600 0.341 0.000 1.711 695 M HN 0.237 nan 8.290 nan 0.000 0.451 696 L N 2.257 123.619 121.223 0.233 0.000 2.272 696 L HA 0.439 4.782 4.340 0.004 0.000 0.289 696 L C -0.446 176.511 176.870 0.146 0.000 1.032 696 L CA -0.620 54.356 54.840 0.227 0.000 0.810 696 L CB 1.153 43.413 42.059 0.336 0.000 1.205 696 L HN 0.616 nan 8.230 nan 0.000 0.422 697 N N 3.648 122.428 118.700 0.133 0.000 2.425 697 N HA 0.466 5.209 4.740 0.004 0.000 0.268 697 N C -1.356 174.226 175.510 0.120 0.000 0.991 697 N CA -0.199 52.870 53.050 0.031 0.000 0.931 697 N CB 0.705 39.227 38.487 0.057 0.000 1.130 697 N HN 0.389 nan 8.380 nan 0.000 0.493 698 Y N 0.078 120.402 120.300 0.040 0.000 2.655 698 Y HA 0.525 5.077 4.550 0.004 0.000 0.336 698 Y C -0.620 175.284 175.900 0.008 0.000 1.154 698 Y CA -1.351 56.766 58.100 0.029 0.000 1.055 698 Y CB 1.064 39.554 38.460 0.049 0.000 1.295 698 Y HN 0.278 nan 8.280 nan 0.000 0.465 699 R N 2.439 123.055 120.500 0.193 0.000 2.215 699 R HA 0.591 4.934 4.340 0.004 0.000 0.336 699 R C -1.689 174.681 176.300 0.117 0.000 0.996 699 R CA -0.401 55.748 56.100 0.082 0.000 0.847 699 R CB 0.443 30.767 30.300 0.040 0.000 1.127 699 R HN 0.866 nan 8.270 nan 0.000 0.465 700 L N 3.431 124.696 121.223 0.070 0.000 2.334 700 L HA 0.475 4.817 4.340 0.004 0.000 0.275 700 L C 0.416 177.290 176.870 0.007 0.000 1.036 700 L CA -0.836 54.041 54.840 0.061 0.000 0.807 700 L CB 2.070 44.163 42.059 0.056 0.000 1.231 700 L HN 0.708 nan 8.230 nan 0.000 0.438 701 T N -0.562 114.002 114.554 0.017 0.000 2.925 701 T HA 0.565 4.918 4.350 0.004 0.000 0.285 701 T C -2.586 172.137 174.700 0.038 0.000 1.021 701 T CA -2.194 59.906 62.100 -0.001 0.000 1.042 701 T CB 1.550 70.420 68.868 0.004 0.000 1.037 701 T HN 0.210 nan 8.240 nan 0.000 0.481 702 P HA 0.356 nan 4.420 nan 0.000 0.269 702 P C -0.625 176.572 177.300 -0.171 0.000 1.217 702 P CA -0.235 62.802 63.100 -0.105 0.000 0.783 702 P CB 0.536 32.153 31.700 -0.139 0.000 0.898 703 S N 0.808 116.358 115.700 -0.251 0.000 2.564 703 S HA 0.668 5.140 4.470 0.004 0.000 0.274 703 S C -1.550 172.811 174.600 -0.399 0.000 1.124 703 S CA -0.607 57.441 58.200 -0.254 0.000 0.869 703 S CB 0.292 63.413 63.200 -0.130 0.000 1.105 703 S HN 0.083 nan 8.310 nan 0.000 0.472 704 F N 2.591 122.465 119.950 -0.127 0.000 2.404 704 F HA 0.600 5.129 4.527 0.004 0.000 0.339 704 F C 0.863 176.546 175.800 -0.195 0.000 1.105 704 F CA -0.305 57.614 58.000 -0.135 0.000 1.087 704 F CB 1.280 40.175 39.000 -0.175 0.000 1.143 704 F HN 0.422 nan 8.300 nan 0.000 0.491 705 E N 1.720 121.933 120.200 0.023 0.000 2.369 705 E HA 0.272 4.624 4.350 0.004 0.000 0.270 705 E C -1.258 175.283 176.600 -0.099 0.000 0.909 705 E CA -0.903 55.425 56.400 -0.120 0.000 0.775 705 E CB 1.885 31.561 29.700 -0.041 0.000 1.270 705 E HN 0.312 nan 8.360 nan 0.000 0.445 706 Y N 1.103 121.412 120.300 0.015 0.000 2.357 706 Y HA 0.152 4.704 4.550 0.004 0.000 0.340 706 Y C 1.044 176.933 175.900 -0.018 0.000 1.260 706 Y CA -0.057 58.040 58.100 -0.005 0.000 1.425 706 Y CB 0.608 39.053 38.460 -0.025 0.000 1.326 706 Y HN 0.273 nan 8.280 nan 0.000 0.580 707 Q N 1.007 120.898 119.800 0.152 0.000 2.456 707 Q HA 0.653 4.995 4.340 0.004 0.000 0.284 707 Q C -3.014 172.945 176.000 -0.068 0.000 1.061 707 Q CA -2.414 53.403 55.803 0.024 0.000 0.799 707 Q CB 1.738 30.474 28.738 -0.004 0.000 1.445 707 Q HN 0.280 nan 8.270 nan 0.000 0.411 708 P HA 0.127 nan 4.420 nan 0.000 0.272 708 P C -0.882 176.186 177.300 -0.386 0.000 1.230 708 P CA -0.206 62.763 63.100 -0.219 0.000 0.788 708 P CB 0.374 31.962 31.700 -0.187 0.000 0.949 709 D N 2.700 122.744 120.400 -0.593 0.000 2.458 709 D HA -0.003 4.639 4.640 0.004 0.000 0.243 709 D C -1.243 174.389 176.300 -1.113 0.000 1.146 709 D CA -0.886 52.450 54.000 -1.106 0.000 0.877 709 D CB 0.372 40.034 40.800 -1.896 0.000 1.176 709 D HN 0.245 nan 8.370 nan 0.000 0.461 710 P HA -0.116 nan 4.420 nan 0.000 0.222 710 P C 1.375 178.146 177.300 -0.882 0.000 1.147 710 P CA 0.930 63.455 63.100 -0.958 0.000 0.790 710 P CB -0.121 30.741 31.700 -1.397 0.000 0.780 711 W N 0.211 121.047 121.300 -0.773 0.000 2.465 711 W HA 0.073 4.736 4.660 0.004 0.000 0.268 711 W C 1.263 177.775 176.519 -0.012 0.000 1.242 711 W CA 0.366 57.552 57.345 -0.266 0.000 1.248 711 W CB -2.168 27.305 29.460 0.022 0.000 1.118 711 W HN -0.179 nan 8.180 nan 0.000 0.587 712 N N 0.444 118.998 118.700 -0.244 0.000 2.494 712 N HA -0.054 4.689 4.740 0.004 0.000 0.182 712 N C 1.341 176.822 175.510 -0.050 0.000 1.076 712 N CA 1.975 54.970 53.050 -0.092 0.000 0.908 712 N CB -0.166 38.190 38.487 -0.218 0.000 0.967 712 N HN 0.555 nan 8.380 nan 0.000 0.449 713 T N -4.693 109.811 114.554 -0.082 0.000 2.992 713 T HA 0.041 4.393 4.350 0.004 0.000 0.255 713 T C 0.448 175.146 174.700 -0.004 0.000 0.938 713 T CA -0.315 61.754 62.100 -0.052 0.000 0.895 713 T CB -0.118 68.686 68.868 -0.106 0.000 1.221 713 T HN 0.066 nan 8.240 nan 0.000 0.512 714 H N 2.109 121.122 119.070 -0.094 0.000 2.964 714 H HA 0.415 4.974 4.556 0.004 0.000 0.328 714 H C -0.387 174.900 175.328 -0.069 0.000 1.030 714 H CA 0.005 55.979 56.048 -0.122 0.000 1.445 714 H CB 0.449 30.104 29.762 -0.179 0.000 1.449 714 H HN 0.080 nan 8.280 nan 0.000 0.581 715 V N 7.428 126.964 119.914 -0.630 0.000 2.372 715 V HA -0.022 4.100 4.120 0.004 0.000 0.261 715 V C -0.192 175.478 176.094 -0.705 0.000 1.055 715 V CA -0.375 61.664 62.300 -0.434 0.000 0.930 715 V CB -0.613 31.050 31.823 -0.266 0.000 1.031 715 V HN 0.739 nan 8.190 nan 0.000 0.479 716 W N 5.794 126.925 121.300 -0.282 0.000 2.303 716 W HA 0.285 4.948 4.660 0.004 0.000 0.318 716 W C 1.396 177.881 176.519 -0.056 0.000 1.362 716 W CA -0.530 56.768 57.345 -0.078 0.000 1.234 716 W CB 0.695 30.213 29.460 0.096 0.000 1.248 716 W HN 0.426 nan 8.180 nan 0.000 0.546 717 K N 2.585 123.088 120.400 0.172 0.000 2.167 717 K HA 0.225 4.548 4.320 0.004 0.000 0.203 717 K C 1.090 177.782 176.600 0.153 0.000 1.052 717 K CA 0.999 57.352 56.287 0.110 0.000 0.956 717 K CB -0.486 32.054 32.500 0.067 0.000 0.735 717 K HN 0.747 nan 8.250 nan 0.000 0.451 718 G N 0.000 108.949 108.800 0.249 0.000 5.446 718 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 718 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 718 G CA 0.000 45.210 45.100 0.184 0.000 0.502 718 G HN 0.000 nan 8.290 nan 0.000 0.925