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 1zvi_1_A DATA FIRST_RESID 297 DATA SEQUENCE GPRFLKVKNW ETDVVLTDTL HLKSTLETGC TEHICMGSIM LPXXXTRKPE DATA SEQUENCE DVRTKDQLFP 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 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 297 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 297 G C 0.000 174.901 174.900 0.002 0.000 0.946 297 G CA 0.000 45.103 45.100 0.005 0.000 0.502 298 P HA -0.033 nan 4.420 nan 0.000 0.208 298 P C 1.534 178.807 177.300 -0.046 0.000 1.195 298 P CA 1.742 64.822 63.100 -0.033 0.000 0.927 298 P CB -0.059 31.611 31.700 -0.050 0.000 0.778 299 R N -0.200 120.245 120.500 -0.091 0.000 1.904 299 R HA 0.217 4.555 4.340 -0.004 0.000 0.178 299 R C 1.325 177.652 176.300 0.046 0.000 1.718 299 R CA 0.206 56.202 56.100 -0.173 0.000 1.331 299 R CB -0.923 29.067 30.300 -0.517 0.000 1.089 299 R HN 0.244 nan 8.270 nan 0.000 0.479 300 F N 2.264 122.246 119.950 0.053 0.000 2.399 300 F HA 0.440 4.965 4.527 -0.003 0.000 0.334 300 F C 0.670 176.489 175.800 0.032 0.000 1.097 300 F CA -1.326 56.734 58.000 0.100 0.000 1.076 300 F CB 1.403 40.459 39.000 0.094 0.000 1.162 300 F HN -0.157 nan 8.300 nan 0.000 0.495 301 L N 3.054 124.369 121.223 0.154 0.000 2.397 301 L HA 0.341 4.679 4.340 -0.004 0.000 0.271 301 L C -0.203 176.683 176.870 0.027 0.000 1.148 301 L CA -0.364 54.456 54.840 -0.033 0.000 0.825 301 L CB 0.609 42.480 42.059 -0.313 0.000 1.117 301 L HN 0.603 nan 8.230 nan 0.000 0.456 302 K N 1.868 122.276 120.400 0.013 0.000 2.267 302 K HA 0.701 5.019 4.320 -0.004 0.000 0.246 302 K C -1.114 175.472 176.600 -0.024 0.000 0.954 302 K CA -0.748 55.540 56.287 0.001 0.000 0.824 302 K CB 2.767 35.259 32.500 -0.014 0.000 1.167 302 K HN 0.455 nan 8.250 nan 0.000 0.431 303 V N -0.951 118.919 119.914 -0.074 0.000 2.588 303 V HA 0.586 4.704 4.120 -0.004 0.000 0.304 303 V C -0.865 175.131 176.094 -0.163 0.000 1.042 303 V CA -0.910 61.339 62.300 -0.085 0.000 0.877 303 V CB 1.593 33.365 31.823 -0.085 0.000 0.996 303 V HN 0.747 nan 8.190 nan 0.000 0.425 304 K N 3.463 123.754 120.400 -0.181 0.000 2.259 304 K HA 0.454 4.772 4.320 -0.004 0.000 0.249 304 K C -0.972 175.429 176.600 -0.332 0.000 0.942 304 K CA -0.702 55.377 56.287 -0.346 0.000 0.816 304 K CB 1.982 34.110 32.500 -0.620 0.000 1.155 304 K HN 0.917 nan 8.250 nan 0.000 0.428 305 N N 3.904 122.439 118.700 -0.276 0.000 2.437 305 N HA 0.092 4.830 4.740 -0.004 0.000 0.259 305 N C -0.332 175.092 175.510 -0.144 0.000 0.983 305 N CA -0.347 52.655 53.050 -0.081 0.000 0.937 305 N CB 0.478 38.963 38.487 -0.003 0.000 1.122 305 N HN 0.643 nan 8.380 nan 0.000 0.499 306 W N 2.160 123.526 121.300 0.111 0.000 3.077 306 W HA 0.119 4.776 4.660 -0.004 0.000 0.245 306 W C 1.875 178.418 176.519 0.040 0.000 1.316 306 W CA -0.226 57.171 57.345 0.086 0.000 1.537 306 W CB 0.301 29.835 29.460 0.124 0.000 1.131 306 W HN 0.650 nan 8.180 nan 0.000 0.695 307 E N -0.343 119.956 120.200 0.166 0.000 2.372 307 E HA -0.066 4.282 4.350 -0.004 0.000 0.201 307 E C 1.754 178.360 176.600 0.011 0.000 0.938 307 E CA 1.443 57.849 56.400 0.010 0.000 0.944 307 E CB 0.310 29.962 29.700 -0.079 0.000 0.937 307 E HN 0.195 nan 8.360 nan 0.000 0.495 308 T N -3.082 111.479 114.554 0.011 0.000 3.043 308 T HA 0.148 4.495 4.350 -0.004 0.000 0.272 308 T C 0.389 175.058 174.700 -0.051 0.000 0.990 308 T CA 0.252 62.343 62.100 -0.015 0.000 0.897 308 T CB 0.429 69.292 68.868 -0.008 0.000 1.111 308 T HN 0.012 nan 8.240 nan 0.000 0.529 309 D N 0.265 120.610 120.400 -0.092 0.000 2.978 309 D HA -0.133 4.505 4.640 -0.004 0.000 0.205 309 D C 0.072 176.267 176.300 -0.175 0.000 1.093 309 D CA 0.636 54.540 54.000 -0.160 0.000 1.006 309 D CB -1.771 38.968 40.800 -0.102 0.000 1.116 309 D HN 0.452 nan 8.370 nan 0.000 0.419 310 V N 1.301 121.132 119.914 -0.139 0.000 2.599 310 V HA 0.113 4.231 4.120 -0.004 0.000 0.300 310 V C 0.896 176.880 176.094 -0.183 0.000 1.034 310 V CA 0.169 62.389 62.300 -0.134 0.000 1.115 310 V CB 1.556 33.317 31.823 -0.103 0.000 0.934 310 V HN -0.038 nan 8.190 nan 0.000 0.485 311 V N 6.736 126.549 119.914 -0.167 0.000 2.487 311 V HA 0.520 4.638 4.120 -0.004 0.000 0.298 311 V C -0.206 175.788 176.094 -0.167 0.000 1.028 311 V CA -0.551 61.641 62.300 -0.180 0.000 0.860 311 V CB 1.654 33.385 31.823 -0.154 0.000 0.991 311 V HN 0.625 nan 8.190 nan 0.000 0.427 312 L N 3.300 124.389 121.223 -0.225 0.000 2.346 312 L HA 0.632 4.970 4.340 -0.004 0.000 0.274 312 L C 0.055 176.855 176.870 -0.118 0.000 1.007 312 L CA -0.471 54.210 54.840 -0.264 0.000 0.818 312 L CB 2.336 43.980 42.059 -0.692 0.000 1.284 312 L HN 0.539 nan 8.230 nan 0.000 0.424 313 T N 0.482 115.063 114.554 0.046 0.000 2.767 313 T HA 0.169 4.517 4.350 -0.004 0.000 0.288 313 T C -0.513 174.362 174.700 0.292 0.000 0.963 313 T CA -0.357 61.831 62.100 0.147 0.000 1.019 313 T CB 1.113 70.063 68.868 0.138 0.000 0.923 313 T HN 0.415 nan 8.240 nan 0.000 0.468 314 D N 2.304 122.868 120.400 0.274 0.000 2.280 314 D HA 0.232 4.870 4.640 -0.004 0.000 0.236 314 D C 0.851 177.217 176.300 0.110 0.000 1.082 314 D CA -0.365 53.780 54.000 0.240 0.000 0.834 314 D CB 1.542 42.499 40.800 0.262 0.000 1.100 314 D HN 0.629 nan 8.370 nan 0.000 0.486 315 T N 0.895 115.389 114.554 -0.100 0.000 2.959 315 T HA -0.017 4.330 4.350 -0.004 0.000 0.254 315 T C 1.762 176.217 174.700 -0.409 0.000 1.003 315 T CA -0.228 61.623 62.100 -0.414 0.000 0.950 315 T CB 0.086 68.585 68.868 -0.616 0.000 1.090 315 T HN 0.239 nan 8.240 nan 0.000 0.503 316 L N 2.960 124.032 121.223 -0.252 0.000 2.275 316 L HA -0.002 4.336 4.340 -0.004 0.000 0.215 316 L C 2.533 179.160 176.870 -0.406 0.000 1.119 316 L CA 1.645 56.336 54.840 -0.248 0.000 0.790 316 L CB -0.779 41.207 42.059 -0.120 0.000 0.919 316 L HN 0.542 nan 8.230 nan 0.000 0.443 317 H N -1.074 117.562 119.070 -0.722 0.000 2.489 317 H HA -0.135 4.419 4.556 -0.004 0.000 0.293 317 H C 1.884 176.885 175.328 -0.545 0.000 1.066 317 H CA 1.442 56.760 56.048 -1.217 0.000 1.305 317 H CB -0.896 28.223 29.762 -1.071 0.000 1.386 317 H HN 0.430 nan 8.280 nan 0.000 0.551 318 L N 0.514 121.143 121.223 -0.991 0.000 2.456 318 L HA -0.068 4.270 4.340 -0.004 0.000 0.224 318 L C 1.992 178.674 176.870 -0.315 0.000 1.148 318 L CA 0.768 55.248 54.840 -0.599 0.000 0.825 318 L CB -0.204 41.529 42.059 -0.544 0.000 0.937 318 L HN 0.113 nan 8.230 nan 0.000 0.450 319 K N -0.098 120.135 120.400 -0.277 0.000 2.444 319 K HA 0.071 4.388 4.320 -0.004 0.000 0.193 319 K C 0.932 177.498 176.600 -0.056 0.000 1.024 319 K CA 0.021 56.227 56.287 -0.133 0.000 1.077 319 K CB 0.199 32.643 32.500 -0.094 0.000 0.833 319 K HN 0.120 nan 8.250 nan 0.000 0.517 320 S N 1.641 117.299 115.700 -0.071 0.000 2.563 320 S HA -0.030 4.438 4.470 -0.004 0.000 0.294 320 S C 1.194 175.808 174.600 0.023 0.000 1.279 320 S CA 0.446 58.662 58.200 0.027 0.000 1.069 320 S CB 0.467 63.684 63.200 0.028 0.000 0.828 320 S HN 0.470 nan 8.310 nan 0.000 0.497 321 T N 3.230 117.813 114.554 0.049 0.000 2.955 321 T HA 0.354 4.702 4.350 -0.004 0.000 0.251 321 T C 0.496 175.221 174.700 0.043 0.000 1.002 321 T CA -0.266 61.857 62.100 0.038 0.000 0.970 321 T CB -0.154 68.739 68.868 0.041 0.000 1.091 321 T HN 0.470 nan 8.240 nan 0.000 0.495 322 L N 1.049 122.305 121.223 0.056 0.000 2.332 322 L HA 0.623 4.961 4.340 -0.004 0.000 0.269 322 L C -0.178 176.729 176.870 0.061 0.000 1.016 322 L CA -1.201 53.671 54.840 0.053 0.000 0.809 322 L CB 1.733 43.822 42.059 0.051 0.000 1.280 322 L HN 0.110 nan 8.230 nan 0.000 0.447 323 E N -0.539 119.694 120.200 0.054 0.000 2.231 323 E HA 0.151 4.498 4.350 -0.004 0.000 0.277 323 E C 0.272 176.909 176.600 0.061 0.000 0.999 323 E CA -0.164 56.270 56.400 0.057 0.000 0.827 323 E CB 1.771 31.498 29.700 0.046 0.000 1.101 323 E HN 0.708 nan 8.360 nan 0.000 0.393 324 T N -0.418 114.177 114.554 0.069 0.000 3.023 324 T HA 0.096 4.444 4.350 -0.004 0.000 0.266 324 T C 1.399 176.131 174.700 0.053 0.000 1.093 324 T CA 0.580 62.721 62.100 0.068 0.000 1.129 324 T CB 0.015 68.932 68.868 0.082 0.000 0.899 324 T HN 0.783 nan 8.240 nan 0.000 0.491 325 G N 0.054 108.883 108.800 0.048 0.000 2.195 325 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.224 325 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.224 325 G C 0.229 175.154 174.900 0.043 0.000 0.990 325 G CA -0.217 44.907 45.100 0.040 0.000 0.639 325 G HN 0.749 nan 8.290 nan 0.000 0.514 326 C N 1.420 120.749 119.300 0.049 0.000 2.382 326 C HA 0.923 5.381 4.460 -0.004 0.000 0.363 326 C C 1.002 176.024 174.990 0.052 0.000 1.213 326 C CA 0.468 59.515 59.018 0.049 0.000 2.363 326 C CB 1.050 28.820 27.740 0.049 0.000 2.397 326 C HN 0.903 nan 8.230 nan 0.000 0.573 327 T N -1.349 113.240 114.554 0.058 0.000 2.858 327 T HA 0.400 4.748 4.350 -0.004 0.000 0.285 327 T C 0.363 175.097 174.700 0.055 0.000 1.052 327 T CA -0.451 61.694 62.100 0.074 0.000 1.009 327 T CB 1.072 70.005 68.868 0.108 0.000 1.241 327 T HN 0.489 nan 8.240 nan 0.000 0.542 328 E N -0.299 119.933 120.200 0.054 0.000 2.265 328 E HA -0.027 4.321 4.350 -0.004 0.000 0.196 328 E C 0.901 177.333 176.600 -0.279 0.000 0.996 328 E CA 1.304 57.639 56.400 -0.109 0.000 0.832 328 E CB -0.271 29.330 29.700 -0.164 0.000 0.756 328 E HN 0.740 nan 8.360 nan 0.000 0.491 329 H N -1.840 117.237 119.070 0.012 0.000 2.755 329 H HA 0.400 4.954 4.556 -0.004 0.000 0.273 329 H C -0.199 175.135 175.328 0.009 0.000 1.055 329 H CA -0.068 55.986 56.048 0.009 0.000 1.191 329 H CB 0.801 30.568 29.762 0.008 0.000 1.536 329 H HN -0.033 nan 8.280 nan 0.000 0.529 330 I N -0.494 120.137 120.570 0.102 0.000 2.894 330 I HA 0.257 4.425 4.170 -0.004 0.000 0.302 330 I C -1.047 175.096 176.117 0.043 0.000 1.188 330 I CA -1.124 60.216 61.300 0.066 0.000 1.014 330 I CB 2.847 40.886 38.000 0.065 0.000 1.242 330 I HN 0.008 nan 8.210 nan 0.000 0.430 331 C N 6.038 125.357 119.300 0.033 0.000 2.340 331 C HA 0.561 5.019 4.460 -0.004 0.000 0.323 331 C C 0.521 175.531 174.990 0.034 0.000 1.260 331 C CA -0.403 58.633 59.018 0.030 0.000 1.464 331 C CB 0.648 28.399 27.740 0.017 0.000 2.156 331 C HN 0.881 nan 8.230 nan 0.000 0.476 332 M N 4.430 124.054 119.600 0.040 0.000 2.655 332 M HA 0.207 4.685 4.480 -0.004 0.000 0.311 332 M C 1.770 178.102 176.300 0.054 0.000 1.229 332 M CA 0.051 55.376 55.300 0.042 0.000 0.972 332 M CB 0.326 32.948 32.600 0.037 0.000 1.366 332 M HN 0.980 nan 8.290 nan 0.000 0.500 333 G N 0.749 109.584 108.800 0.058 0.000 2.535 333 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.218 333 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.218 333 G C 1.268 176.236 174.900 0.112 0.000 1.122 333 G CA 1.274 46.422 45.100 0.080 0.000 0.769 333 G HN 0.571 nan 8.290 nan 0.000 0.549 334 S N -0.528 115.230 115.700 0.098 0.000 2.650 334 S HA 0.399 4.867 4.470 -0.004 0.000 0.240 334 S C 0.371 175.038 174.600 0.111 0.000 1.007 334 S CA -0.658 57.616 58.200 0.122 0.000 0.984 334 S CB 0.235 63.489 63.200 0.091 0.000 0.910 334 S HN -0.031 nan 8.310 nan 0.000 0.509 335 I N 2.846 123.469 120.570 0.088 0.000 2.371 335 I HA 0.252 4.420 4.170 -0.004 0.000 0.290 335 I C 1.596 177.753 176.117 0.066 0.000 1.028 335 I CA -0.323 61.013 61.300 0.061 0.000 1.345 335 I CB 0.491 38.511 38.000 0.033 0.000 1.407 335 I HN 0.252 nan 8.210 nan 0.000 0.501 336 M N 5.915 125.552 119.600 0.060 0.000 2.066 336 M HA -0.048 4.430 4.480 -0.004 0.000 0.259 336 M C 0.771 176.981 176.300 -0.149 0.000 1.074 336 M CA 1.805 57.131 55.300 0.044 0.000 1.114 336 M CB -0.254 32.373 32.600 0.045 0.000 1.306 336 M HN 0.373 nan 8.290 nan 0.000 0.411 337 L N 0.797 121.917 121.223 -0.172 0.000 2.371 337 L HA 0.300 4.638 4.340 -0.004 0.000 0.262 337 L C -1.958 174.845 176.870 -0.113 0.000 1.054 337 L CA -1.626 53.064 54.840 -0.250 0.000 0.924 337 L CB -0.066 41.845 42.059 -0.248 0.000 1.295 337 L HN 0.107 nan 8.230 nan 0.000 0.441 343 R N -0.693 119.802 120.500 -0.009 0.000 2.921 343 R HA 0.708 5.046 4.340 -0.004 0.000 0.268 343 R C -0.355 175.944 176.300 -0.003 0.000 1.008 343 R CA -0.454 55.643 56.100 -0.004 0.000 0.876 343 R CB 0.235 30.534 30.300 -0.002 0.000 1.395 343 R HN 0.619 nan 8.270 nan 0.000 0.443 344 K N 0.078 120.478 120.400 0.000 0.000 2.102 344 K HA 0.327 4.645 4.320 -0.004 0.000 0.206 344 K C -1.201 175.400 176.600 0.002 0.000 1.031 344 K CA 1.095 57.383 56.287 0.002 0.000 0.962 344 K CB -1.031 31.471 32.500 0.003 0.000 0.811 344 K HN 0.353 nan 8.250 nan 0.000 0.453 345 P HA -0.063 nan 4.420 nan 0.000 0.197 345 P C -0.093 177.209 177.300 0.002 0.000 1.076 345 P CA 0.899 64.001 63.100 0.004 0.000 0.876 345 P CB 0.017 31.721 31.700 0.006 0.000 0.705 346 E N 0.261 120.462 120.200 0.002 0.000 2.376 346 E HA 0.006 4.354 4.350 -0.004 0.000 0.254 346 E C 1.000 177.597 176.600 -0.005 0.000 1.213 346 E CA 0.071 56.470 56.400 -0.001 0.000 0.945 346 E CB -0.143 29.557 29.700 0.000 0.000 1.057 346 E HN 0.215 nan 8.360 nan 0.000 0.479 347 D N -0.335 120.058 120.400 -0.011 0.000 2.264 347 D HA -0.052 4.586 4.640 -0.004 0.000 0.208 347 D C 1.048 177.338 176.300 -0.016 0.000 0.966 347 D CA 1.038 55.028 54.000 -0.016 0.000 0.864 347 D CB 0.346 41.129 40.800 -0.029 0.000 0.933 347 D HN 0.257 nan 8.370 nan 0.000 0.499 348 V N -3.129 116.777 119.914 -0.014 0.000 3.087 348 V HA 0.367 4.485 4.120 -0.004 0.000 0.312 348 V C 0.233 176.323 176.094 -0.007 0.000 1.482 348 V CA -1.276 61.016 62.300 -0.013 0.000 1.015 348 V CB 1.934 33.745 31.823 -0.020 0.000 1.055 348 V HN -0.239 nan 8.190 nan 0.000 0.478 349 R N -0.227 120.269 120.500 -0.007 0.000 2.971 349 R HA 0.378 4.716 4.340 -0.004 0.000 0.278 349 R C -0.155 176.151 176.300 0.010 0.000 1.022 349 R CA 0.936 57.037 56.100 0.002 0.000 1.187 349 R CB 0.152 30.452 30.300 -0.000 0.000 1.126 349 R HN 1.058 nan 8.270 nan 0.000 0.510 350 T N -0.469 114.097 114.554 0.021 0.000 2.876 350 T HA 0.171 4.518 4.350 -0.004 0.000 0.289 350 T C 0.756 175.482 174.700 0.043 0.000 1.014 350 T CA -0.775 61.341 62.100 0.027 0.000 0.986 350 T CB 1.521 70.404 68.868 0.024 0.000 1.021 350 T HN 0.710 nan 8.240 nan 0.000 0.458 351 K N 2.399 122.826 120.400 0.044 0.000 2.160 351 K HA -0.167 4.151 4.320 -0.004 0.000 0.206 351 K C 1.061 177.702 176.600 0.069 0.000 1.047 351 K CA 2.171 58.493 56.287 0.060 0.000 0.930 351 K CB -0.038 32.490 32.500 0.046 0.000 0.720 351 K HN 0.628 nan 8.250 nan 0.000 0.450 352 D N 0.546 120.979 120.400 0.055 0.000 2.149 352 D HA -0.125 4.512 4.640 -0.004 0.000 0.201 352 D C 1.691 178.039 176.300 0.080 0.000 0.972 352 D CA 1.141 55.178 54.000 0.061 0.000 0.835 352 D CB 0.038 40.863 40.800 0.042 0.000 0.966 352 D HN 0.470 nan 8.370 nan 0.000 0.476 353 Q N -0.014 119.825 119.800 0.066 0.000 2.451 353 Q HA 0.014 4.352 4.340 -0.004 0.000 0.206 353 Q C 1.898 177.941 176.000 0.072 0.000 0.947 353 Q CA -0.092 55.748 55.803 0.062 0.000 0.937 353 Q CB 0.330 29.094 28.738 0.043 0.000 1.025 353 Q HN 0.122 nan 8.270 nan 0.000 0.511 354 L N -0.126 121.155 121.223 0.097 0.000 2.044 354 L HA -0.083 4.255 4.340 -0.004 0.000 0.205 354 L C 1.879 178.817 176.870 0.114 0.000 1.075 354 L CA 1.536 56.446 54.840 0.117 0.000 0.747 354 L CB -0.548 41.602 42.059 0.152 0.000 0.903 354 L HN 0.140 nan 8.230 nan 0.000 0.435 355 F N 1.090 121.037 119.950 -0.006 0.000 2.161 355 F HA -0.076 4.449 4.527 -0.004 0.000 0.300 355 F C -0.674 175.116 175.800 -0.016 0.000 1.089 355 F CA 1.104 59.075 58.000 -0.049 0.000 1.282 355 F CB -1.559 37.409 39.000 -0.054 0.000 1.010 355 F HN 0.178 nan 8.300 nan 0.000 0.485 356 P HA -0.163 nan 4.420 nan 0.000 0.215 356 P C 2.104 179.298 177.300 -0.178 0.000 1.157 356 P CA 1.701 64.689 63.100 -0.188 0.000 0.863 356 P CB -0.105 31.581 31.700 -0.024 0.000 0.787 357 L N -1.149 120.030 121.223 -0.073 0.000 2.083 357 L HA -0.167 4.171 4.340 -0.004 0.000 0.209 357 L C 2.461 179.336 176.870 0.007 0.000 1.083 357 L CA 1.540 56.375 54.840 -0.008 0.000 0.752 357 L CB -1.154 40.924 42.059 0.033 0.000 0.899 357 L HN -0.039 nan 8.230 nan 0.000 0.433 358 A N 0.247 123.023 122.820 -0.074 0.000 1.873 358 A HA -0.243 4.074 4.320 -0.004 0.000 0.215 358 A C 2.402 179.917 177.584 -0.115 0.000 1.186 358 A CA 1.878 53.879 52.037 -0.060 0.000 0.616 358 A CB -0.432 18.349 19.000 -0.364 0.000 0.823 358 A HN 0.319 nan 8.150 nan 0.000 0.442 359 K N -0.105 120.035 120.400 -0.435 0.000 2.063 359 K HA -0.237 4.081 4.320 -0.004 0.000 0.208 359 K C 2.055 178.612 176.600 -0.071 0.000 1.048 359 K CA 1.812 57.885 56.287 -0.356 0.000 0.928 359 K CB -0.205 31.919 32.500 -0.626 0.000 0.713 359 K HN 0.624 nan 8.250 nan 0.000 0.442 360 E N -0.394 119.783 120.200 -0.038 0.000 2.058 360 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 360 E C 1.860 178.543 176.600 0.138 0.000 0.997 360 E CA 1.496 57.931 56.400 0.058 0.000 0.801 360 E CB -0.238 29.497 29.700 0.058 0.000 0.746 360 E HN 0.396 nan 8.360 nan 0.000 0.450 361 F N 1.208 121.182 119.950 0.040 0.000 2.084 361 F HA -0.113 4.412 4.527 -0.003 0.000 0.296 361 F C 1.929 177.794 175.800 0.110 0.000 1.111 361 F CA 1.363 59.414 58.000 0.086 0.000 1.224 361 F CB -0.404 38.655 39.000 0.098 0.000 0.991 361 F HN -0.008 nan 8.300 nan 0.000 0.471 362 L N 0.136 121.341 121.223 -0.030 0.000 2.042 362 L HA -0.261 4.077 4.340 -0.004 0.000 0.210 362 L C 2.216 179.090 176.870 0.008 0.000 1.076 362 L CA 1.650 56.479 54.840 -0.018 0.000 0.749 362 L CB -1.030 41.144 42.059 0.190 0.000 0.893 362 L HN 0.122 nan 8.230 nan 0.000 0.432 363 D N -0.417 120.035 120.400 0.085 0.000 2.123 363 D HA -0.240 4.398 4.640 -0.004 0.000 0.196 363 D C 2.142 178.487 176.300 0.075 0.000 0.992 363 D CA 1.175 55.282 54.000 0.179 0.000 0.833 363 D CB -0.182 40.839 40.800 0.368 0.000 0.954 363 D HN 0.378 nan 8.370 nan 0.000 0.455 364 Q N -0.785 119.003 119.800 -0.019 0.000 2.050 364 Q HA -0.224 4.114 4.340 -0.004 0.000 0.202 364 Q C 2.206 178.049 176.000 -0.260 0.000 0.980 364 Q CA 1.102 56.861 55.803 -0.074 0.000 0.840 364 Q CB -0.252 28.487 28.738 0.002 0.000 0.898 364 Q HN 0.320 nan 8.270 nan 0.000 0.424 365 Y N 0.303 120.191 120.300 -0.687 0.000 2.053 365 Y HA -0.304 4.245 4.550 -0.003 0.000 0.277 365 Y C 1.686 177.118 175.900 -0.780 0.000 1.159 365 Y CA 2.055 59.491 58.100 -1.107 0.000 1.125 365 Y CB -0.838 36.836 38.460 -1.309 0.000 0.969 365 Y HN 0.211 nan 8.280 nan 0.000 0.492 366 Y N -0.776 119.083 120.300 -0.735 0.000 2.421 366 Y HA -0.166 4.382 4.550 -0.004 0.000 0.292 366 Y C 3.004 178.652 175.900 -0.419 0.000 1.136 366 Y CA 1.536 59.213 58.100 -0.704 0.000 1.255 366 Y CB -0.554 37.414 38.460 -0.820 0.000 0.991 366 Y HN 0.220 nan 8.280 nan 0.000 0.552 367 S N -1.030 114.575 115.700 -0.158 0.000 2.371 367 S HA -0.161 4.306 4.470 -0.004 0.000 0.224 367 S C 2.307 176.818 174.600 -0.149 0.000 1.029 367 S CA 1.384 59.545 58.200 -0.063 0.000 0.978 367 S CB -0.416 62.738 63.200 -0.077 0.000 0.833 367 S HN 0.421 nan 8.310 nan 0.000 0.466 368 S N 2.142 117.703 115.700 -0.232 0.000 2.374 368 S HA -0.112 4.356 4.470 -0.004 0.000 0.227 368 S C 1.658 176.150 174.600 -0.180 0.000 1.037 368 S CA 1.687 59.795 58.200 -0.152 0.000 1.024 368 S CB -0.691 62.428 63.200 -0.136 0.000 0.861 368 S HN 0.832 nan 8.310 nan 0.000 0.456 369 I N -1.503 118.852 120.570 -0.359 0.000 3.749 369 I HA 0.287 4.455 4.170 -0.004 0.000 0.314 369 I C -0.336 175.681 176.117 -0.166 0.000 1.267 369 I CA -0.050 61.078 61.300 -0.286 0.000 1.169 369 I CB -0.505 37.216 38.000 -0.465 0.000 1.009 369 I HN 0.009 nan 8.210 nan 0.000 0.444 370 K N 2.379 122.708 120.400 -0.118 0.000 3.393 370 K HA -0.149 4.169 4.320 -0.004 0.000 0.272 370 K C -0.194 176.402 176.600 -0.007 0.000 1.004 370 K CA 0.497 56.758 56.287 -0.043 0.000 0.764 370 K CB -1.158 31.324 32.500 -0.031 0.000 1.373 370 K HN 0.634 nan 8.250 nan 0.000 0.458 371 R N 0.445 120.958 120.500 0.021 0.000 2.569 371 R HA 0.097 4.435 4.340 -0.004 0.000 0.429 371 R C -0.523 175.856 176.300 0.133 0.000 0.994 371 R CA -0.482 55.666 56.100 0.080 0.000 1.089 371 R CB 0.256 30.617 30.300 0.102 0.000 1.420 371 R HN 0.145 nan 8.270 nan 0.000 0.615 372 F N 1.355 121.312 119.950 0.011 0.000 2.543 372 F HA 0.239 4.764 4.527 -0.004 0.000 0.375 372 F C 1.432 177.342 175.800 0.183 0.000 1.075 372 F CA 1.823 59.877 58.000 0.090 0.000 1.225 372 F CB 0.817 39.833 39.000 0.028 0.000 1.099 372 F HN 0.519 nan 8.300 nan 0.000 0.561 373 G N 3.147 111.833 108.800 -0.190 0.000 2.179 373 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.260 373 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.260 373 G C 0.284 175.080 174.900 -0.175 0.000 0.977 373 G CA 0.343 45.253 45.100 -0.317 0.000 0.641 373 G HN 1.135 nan 8.290 nan 0.000 0.533 374 S N -0.608 115.038 115.700 -0.089 0.000 2.634 374 S HA 0.634 5.101 4.470 -0.004 0.000 0.261 374 S C 1.512 176.031 174.600 -0.135 0.000 1.271 374 S CA 0.322 58.477 58.200 -0.074 0.000 0.985 374 S CB 1.722 64.914 63.200 -0.014 0.000 0.968 374 S HN 0.082 nan 8.310 nan 0.000 0.568 375 K N 0.912 121.256 120.400 -0.094 0.000 2.009 375 K HA -0.111 4.207 4.320 -0.004 0.000 0.210 375 K C 2.489 179.016 176.600 -0.122 0.000 1.049 375 K CA 1.836 58.063 56.287 -0.100 0.000 0.929 375 K CB -1.510 30.956 32.500 -0.056 0.000 0.714 375 K HN 0.804 nan 8.250 nan 0.000 0.440 376 A N 0.598 123.368 122.820 -0.083 0.000 1.917 376 A HA -0.253 4.064 4.320 -0.004 0.000 0.219 376 A C 2.202 179.600 177.584 -0.311 0.000 1.182 376 A CA 2.161 54.157 52.037 -0.069 0.000 0.633 376 A CB -0.932 18.123 19.000 0.091 0.000 0.819 376 A HN 0.615 nan 8.150 nan 0.000 0.448 377 H N -1.553 117.073 119.070 -0.740 0.000 2.293 377 H HA -0.116 4.438 4.556 -0.004 0.000 0.300 377 H C 2.051 177.004 175.328 -0.626 0.000 1.082 377 H CA 1.526 56.824 56.048 -1.250 0.000 1.308 377 H CB -0.089 29.080 29.762 -0.989 0.000 1.375 377 H HN 0.334 nan 8.280 nan 0.000 0.495 378 M N 0.961 120.260 119.600 -0.502 0.000 2.159 378 M HA -0.138 4.340 4.480 -0.004 0.000 0.263 378 M C 1.583 177.743 176.300 -0.233 0.000 1.063 378 M CA 1.074 56.122 55.300 -0.420 0.000 1.110 378 M CB -0.714 31.690 32.600 -0.327 0.000 1.374 378 M HN 0.357 nan 8.290 nan 0.000 0.411 379 D N -0.247 120.047 120.400 -0.177 0.000 2.097 379 D HA -0.143 4.495 4.640 -0.004 0.000 0.197 379 D C 2.078 178.345 176.300 -0.055 0.000 0.984 379 D CA 1.117 55.060 54.000 -0.095 0.000 0.826 379 D CB -0.319 40.444 40.800 -0.062 0.000 0.973 379 D HN 0.149 nan 8.370 nan 0.000 0.460 380 R N 0.719 121.190 120.500 -0.048 0.000 2.091 380 R HA -0.093 4.245 4.340 -0.004 0.000 0.238 380 R C 2.164 178.497 176.300 0.055 0.000 1.136 380 R CA 0.808 56.936 56.100 0.047 0.000 0.959 380 R CB -0.787 29.598 30.300 0.141 0.000 0.856 380 R HN 0.104 nan 8.270 nan 0.000 0.437 381 L N 0.861 122.092 121.223 0.015 0.000 1.989 381 L HA -0.183 4.155 4.340 -0.004 0.000 0.211 381 L C 2.362 179.293 176.870 0.102 0.000 1.071 381 L CA 2.338 57.233 54.840 0.092 0.000 0.749 381 L CB -1.276 40.789 42.059 0.010 0.000 0.890 381 L HN 0.463 nan 8.230 nan 0.000 0.431 382 E N -0.182 120.012 120.200 -0.009 0.000 2.051 382 E HA -0.274 4.074 4.350 -0.004 0.000 0.192 382 E C 2.069 178.637 176.600 -0.054 0.000 0.991 382 E CA 1.435 57.796 56.400 -0.065 0.000 0.799 382 E CB -0.004 29.651 29.700 -0.076 0.000 0.748 382 E HN 0.443 nan 8.360 nan 0.000 0.449 383 E N 0.084 120.276 120.200 -0.013 0.000 2.070 383 E HA -0.231 4.117 4.350 -0.004 0.000 0.197 383 E C 2.213 178.825 176.600 0.020 0.000 1.004 383 E CA 2.208 58.614 56.400 0.009 0.000 0.805 383 E CB -0.091 29.633 29.700 0.039 0.000 0.744 383 E HN 0.329 nan 8.360 nan 0.000 0.451 384 V N -0.058 119.880 119.914 0.040 0.000 2.548 384 V HA -0.169 3.949 4.120 -0.004 0.000 0.249 384 V C 2.222 178.301 176.094 -0.025 0.000 1.055 384 V CA 1.979 64.286 62.300 0.011 0.000 1.065 384 V CB -0.778 30.991 31.823 -0.091 0.000 0.681 384 V HN 0.254 nan 8.190 nan 0.000 0.462 385 N N 1.497 120.139 118.700 -0.097 0.000 2.104 385 N HA -0.215 4.523 4.740 -0.004 0.000 0.190 385 N C 1.828 177.201 175.510 -0.228 0.000 1.024 385 N CA 2.260 55.055 53.050 -0.425 0.000 0.853 385 N CB -0.206 37.841 38.487 -0.734 0.000 1.008 385 N HN 0.652 nan 8.380 nan 0.000 0.424 386 K N 0.701 121.022 120.400 -0.131 0.000 2.002 386 K HA -0.090 4.228 4.320 -0.004 0.000 0.209 386 K C 2.004 178.588 176.600 -0.025 0.000 1.048 386 K CA 1.245 57.487 56.287 -0.075 0.000 0.930 386 K CB -0.166 32.306 32.500 -0.046 0.000 0.714 386 K HN 0.298 nan 8.250 nan 0.000 0.438 387 E N 0.863 121.073 120.200 0.015 0.000 2.114 387 E HA -0.231 4.117 4.350 -0.004 0.000 0.199 387 E C 2.092 178.735 176.600 0.072 0.000 1.008 387 E CA 1.395 57.834 56.400 0.066 0.000 0.810 387 E CB -0.280 29.501 29.700 0.134 0.000 0.739 387 E HN 0.309 nan 8.360 nan 0.000 0.456 388 I N 1.041 121.648 120.570 0.062 0.000 2.179 388 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 388 I C 2.389 178.524 176.117 0.030 0.000 1.088 388 I CA 1.254 62.598 61.300 0.073 0.000 1.357 388 I CB -0.344 37.700 38.000 0.072 0.000 1.051 388 I HN 0.102 nan 8.210 nan 0.000 0.409 389 E N 0.623 120.813 120.200 -0.016 0.000 2.058 389 E HA -0.189 4.159 4.350 -0.004 0.000 0.194 389 E C 2.359 178.957 176.600 -0.002 0.000 0.997 389 E CA 1.815 58.201 56.400 -0.023 0.000 0.801 389 E CB -0.040 29.627 29.700 -0.056 0.000 0.746 389 E HN 0.410 nan 8.360 nan 0.000 0.450 390 S N 0.033 115.735 115.700 0.004 0.000 2.345 390 S HA -0.123 4.345 4.470 -0.004 0.000 0.220 390 S C 2.215 176.831 174.600 0.026 0.000 1.031 390 S CA 1.800 60.008 58.200 0.013 0.000 0.996 390 S CB -0.253 62.956 63.200 0.015 0.000 0.882 390 S HN 0.470 nan 8.310 nan 0.000 0.445 391 T N -2.068 112.510 114.554 0.040 0.000 3.001 391 T HA 0.310 4.658 4.350 -0.004 0.000 0.251 391 T C 0.575 175.305 174.700 0.050 0.000 1.040 391 T CA 0.522 62.650 62.100 0.047 0.000 0.985 391 T CB 0.112 69.015 68.868 0.058 0.000 1.011 391 T HN 0.146 nan 8.240 nan 0.000 0.509 392 S N -0.020 115.713 115.700 0.055 0.000 3.576 392 S HA -0.103 4.365 4.470 -0.004 0.000 0.294 392 S C 0.137 174.785 174.600 0.080 0.000 1.224 392 S CA 0.908 59.142 58.200 0.058 0.000 0.866 392 S CB -2.271 60.954 63.200 0.040 0.000 1.017 392 S HN 1.097 nan 8.310 nan 0.000 0.597 393 T N -0.662 113.963 114.554 0.118 0.000 2.648 393 T HA 0.557 4.904 4.350 -0.004 0.000 0.300 393 T C -2.147 172.713 174.700 0.266 0.000 1.751 393 T CA -0.101 62.096 62.100 0.161 0.000 0.959 393 T CB 1.025 69.926 68.868 0.056 0.000 1.888 393 T HN 1.010 nan 8.240 nan 0.000 0.480 394 Y N -0.287 120.032 120.300 0.031 0.000 2.656 394 Y HA 0.814 5.362 4.550 -0.003 0.000 0.334 394 Y C -1.479 174.449 175.900 0.047 0.000 1.179 394 Y CA -1.213 56.917 58.100 0.050 0.000 1.050 394 Y CB 1.132 39.641 38.460 0.081 0.000 1.308 394 Y HN 0.438 nan 8.280 nan 0.000 0.456 395 Q N 2.740 122.561 119.800 0.036 0.000 2.293 395 Q HA 0.473 4.811 4.340 -0.004 0.000 0.261 395 Q C -0.912 175.095 176.000 0.013 0.000 0.960 395 Q CA -0.747 55.024 55.803 -0.053 0.000 0.882 395 Q CB 2.763 31.518 28.738 0.028 0.000 1.275 395 Q HN 0.808 nan 8.270 nan 0.000 0.445 396 L N 1.842 123.032 121.223 -0.056 0.000 2.395 396 L HA 0.285 4.623 4.340 -0.004 0.000 0.269 396 L C 0.810 177.703 176.870 0.039 0.000 1.133 396 L CA -0.258 54.605 54.840 0.038 0.000 0.812 396 L CB 0.573 42.629 42.059 -0.006 0.000 1.125 396 L HN 0.314 nan 8.230 nan 0.000 0.452 397 K N 1.368 121.800 120.400 0.052 0.000 2.180 397 K HA -0.010 4.308 4.320 -0.004 0.000 0.251 397 K C 0.844 177.432 176.600 -0.020 0.000 1.014 397 K CA -0.378 55.923 56.287 0.022 0.000 0.913 397 K CB 0.641 33.155 32.500 0.023 0.000 1.008 397 K HN 0.639 nan 8.250 nan 0.000 0.490 398 D N 0.757 121.146 120.400 -0.018 0.000 2.092 398 D HA -0.218 4.420 4.640 -0.004 0.000 0.193 398 D C 1.425 177.702 176.300 -0.039 0.000 0.994 398 D CA 2.348 56.328 54.000 -0.034 0.000 0.828 398 D CB -0.916 39.873 40.800 -0.018 0.000 0.963 398 D HN 0.702 nan 8.370 nan 0.000 0.450 399 T N -0.929 113.608 114.554 -0.029 0.000 2.803 399 T HA -0.172 4.176 4.350 -0.004 0.000 0.269 399 T C 1.830 176.468 174.700 -0.104 0.000 1.052 399 T CA 1.463 63.551 62.100 -0.020 0.000 1.136 399 T CB -0.428 68.454 68.868 0.023 0.000 0.864 399 T HN 0.358 nan 8.240 nan 0.000 0.467 400 E N 0.782 120.844 120.200 -0.231 0.000 2.112 400 E HA 0.085 4.433 4.350 -0.004 0.000 0.190 400 E C 2.104 178.721 176.600 0.028 0.000 0.979 400 E CA 0.636 56.840 56.400 -0.326 0.000 0.814 400 E CB -0.264 29.288 29.700 -0.247 0.000 0.762 400 E HN 0.336 nan 8.360 nan 0.000 0.460 401 L N 1.260 122.460 121.223 -0.038 0.000 2.083 401 L HA -0.132 4.206 4.340 -0.004 0.000 0.209 401 L C 2.032 178.866 176.870 -0.060 0.000 1.083 401 L CA 1.441 56.221 54.840 -0.100 0.000 0.752 401 L CB -0.101 41.855 42.059 -0.173 0.000 0.899 401 L HN 0.090 nan 8.230 nan 0.000 0.433 402 I N -1.709 118.856 120.570 -0.009 0.000 2.202 402 I HA -0.316 3.852 4.170 -0.004 0.000 0.242 402 I C 2.380 178.584 176.117 0.145 0.000 1.091 402 I CA 1.601 62.917 61.300 0.028 0.000 1.368 402 I CB -0.455 37.560 38.000 0.026 0.000 1.058 402 I HN 0.352 nan 8.210 nan 0.000 0.410 403 Y N 1.770 122.119 120.300 0.083 0.000 2.145 403 Y HA -0.203 4.345 4.550 -0.004 0.000 0.286 403 Y C 2.403 178.449 175.900 0.243 0.000 1.145 403 Y CA 1.733 59.945 58.100 0.187 0.000 1.148 403 Y CB -0.729 37.803 38.460 0.120 0.000 0.981 403 Y HN 0.085 nan 8.280 nan 0.000 0.507 404 G N -0.066 108.950 108.800 0.359 0.000 2.440 404 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.218 404 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.218 404 G C 1.768 176.659 174.900 -0.015 0.000 1.154 404 G CA 1.072 46.271 45.100 0.165 0.000 0.767 404 G HN 0.620 nan 8.290 nan 0.000 0.552 405 A N 0.598 123.399 122.820 -0.032 0.000 1.897 405 A HA 0.088 4.406 4.320 -0.004 0.000 0.215 405 A C 2.305 179.965 177.584 0.127 0.000 1.181 405 A CA 1.882 53.890 52.037 -0.048 0.000 0.620 405 A CB -0.296 18.665 19.000 -0.065 0.000 0.821 405 A HN 0.365 nan 8.150 nan 0.000 0.443 406 K N -1.172 119.349 120.400 0.202 0.000 2.057 406 K HA -0.153 4.164 4.320 -0.004 0.000 0.207 406 K C 1.904 178.693 176.600 0.315 0.000 1.049 406 K CA 1.730 58.228 56.287 0.352 0.000 0.931 406 K CB -0.281 32.420 32.500 0.336 0.000 0.714 406 K HN 0.611 nan 8.250 nan 0.000 0.440 407 H N -0.343 118.728 119.070 0.001 0.000 2.462 407 H HA 0.075 4.628 4.556 -0.004 0.000 0.292 407 H C 1.779 177.049 175.328 -0.097 0.000 1.049 407 H CA 1.052 56.990 56.048 -0.183 0.000 1.334 407 H CB -0.053 29.473 29.762 -0.393 0.000 1.404 407 H HN 0.245 nan 8.280 nan 0.000 0.544 408 A N 0.202 123.047 122.820 0.041 0.000 1.930 408 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 408 A C 2.009 179.759 177.584 0.277 0.000 1.175 408 A CA 1.326 53.326 52.037 -0.062 0.000 0.627 408 A CB -0.800 17.854 19.000 -0.576 0.000 0.815 408 A HN 0.578 nan 8.150 nan 0.000 0.443 409 W N 1.014 122.416 121.300 0.169 0.000 2.409 409 W HA -0.067 4.591 4.660 -0.003 0.000 0.299 409 W C 2.245 178.734 176.519 -0.050 0.000 1.203 409 W CA 1.285 58.688 57.345 0.097 0.000 1.298 409 W CB -0.618 28.867 29.460 0.041 0.000 1.127 409 W HN 0.357 nan 8.180 nan 0.000 0.528 410 R N 0.631 121.068 120.500 -0.105 0.000 2.159 410 R HA -0.160 4.178 4.340 -0.004 0.000 0.237 410 R C 1.327 177.438 176.300 -0.314 0.000 1.131 410 R CA 1.897 57.671 56.100 -0.544 0.000 0.982 410 R CB -0.481 29.065 30.300 -1.257 0.000 0.868 410 R HN 0.012 nan 8.270 nan 0.000 0.453 411 N N 0.111 118.722 118.700 -0.148 0.000 2.336 411 N HA 0.079 4.817 4.740 -0.004 0.000 0.189 411 N C -0.638 174.852 175.510 -0.033 0.000 1.113 411 N CA 0.628 53.618 53.050 -0.099 0.000 0.858 411 N CB 0.914 39.364 38.487 -0.062 0.000 0.970 411 N HN 0.180 nan 8.380 nan 0.000 0.471 412 A N 1.114 123.961 122.820 0.044 0.000 2.655 412 A HA 0.171 4.489 4.320 -0.004 0.000 0.297 412 A C 1.439 179.019 177.584 -0.005 0.000 1.461 412 A CA -0.221 51.839 52.037 0.038 0.000 1.146 412 A CB -0.310 18.730 19.000 0.068 0.000 1.108 412 A HN 0.275 nan 8.150 nan 0.000 0.550 413 S N 2.584 118.251 115.700 -0.055 0.000 2.440 413 S HA -0.192 4.276 4.470 -0.004 0.000 0.238 413 S C 1.443 176.018 174.600 -0.042 0.000 1.010 413 S CA 1.299 59.466 58.200 -0.054 0.000 0.972 413 S CB -0.222 62.917 63.200 -0.103 0.000 0.774 413 S HN 0.759 nan 8.310 nan 0.000 0.501 414 R N -0.352 120.088 120.500 -0.100 0.000 2.317 414 R HA 0.275 4.613 4.340 -0.004 0.000 0.208 414 R C 0.056 176.360 176.300 0.006 0.000 0.914 414 R CA -0.018 56.030 56.100 -0.087 0.000 1.060 414 R CB -0.025 30.016 30.300 -0.431 0.000 1.015 414 R HN 0.442 nan 8.270 nan 0.000 0.498 415 C N 0.456 119.747 119.300 -0.015 0.000 2.255 415 C HA 0.242 4.700 4.460 -0.004 0.000 0.326 415 C C 1.899 176.852 174.990 -0.061 0.000 1.258 415 C CA -0.730 58.298 59.018 0.016 0.000 1.676 415 C CB 0.658 28.462 27.740 0.107 0.000 2.314 415 C HN 0.294 nan 8.230 nan 0.000 0.509 416 V N 5.983 125.805 119.914 -0.154 0.000 3.129 416 V HA 0.190 4.308 4.120 -0.004 0.000 0.259 416 V C 1.820 177.945 176.094 0.052 0.000 1.116 416 V CA 2.240 64.357 62.300 -0.306 0.000 1.127 416 V CB -0.232 31.420 31.823 -0.285 0.000 0.742 416 V HN 1.073 nan 8.190 nan 0.000 0.474 417 G N -0.489 108.350 108.800 0.066 0.000 3.327 417 G HA2 0.021 3.979 3.960 -0.004 0.000 0.240 417 G HA3 0.021 3.979 3.960 -0.004 0.000 0.240 417 G C 1.226 176.144 174.900 0.029 0.000 1.222 417 G CA -0.326 44.811 45.100 0.061 0.000 0.871 417 G HN 0.457 nan 8.290 nan 0.000 0.525 418 R N -0.240 120.256 120.500 -0.006 0.000 2.357 418 R HA 0.135 4.473 4.340 -0.004 0.000 0.202 418 R C 1.924 177.731 176.300 -0.821 0.000 1.047 418 R CA 0.059 55.901 56.100 -0.430 0.000 1.034 418 R CB -0.124 30.043 30.300 -0.223 0.000 0.875 418 R HN 0.464 nan 8.270 nan 0.000 0.473 419 I N 0.911 121.137 120.570 -0.574 0.000 2.916 419 I HA -0.215 3.953 4.170 -0.004 0.000 0.267 419 I C 1.114 177.020 176.117 -0.351 0.000 1.263 419 I CA 1.163 62.166 61.300 -0.495 0.000 1.471 419 I CB 0.201 38.122 38.000 -0.132 0.000 1.089 419 I HN 0.185 nan 8.210 nan 0.000 0.468 420 Q N 0.310 119.851 119.800 -0.432 0.000 2.319 420 Q HA -0.059 4.278 4.340 -0.004 0.000 0.202 420 Q C 1.579 177.048 176.000 -0.886 0.000 0.896 420 Q CA 0.149 55.694 55.803 -0.430 0.000 0.942 420 Q CB -0.189 28.464 28.738 -0.142 0.000 1.083 420 Q HN 0.773 nan 8.270 nan 0.000 0.510 421 W N 1.629 122.065 121.300 -1.441 0.000 2.321 421 W HA -0.222 4.435 4.660 -0.004 0.000 0.285 421 W C 1.128 177.298 176.519 -0.581 0.000 1.213 421 W CA 1.593 57.980 57.345 -1.597 0.000 1.205 421 W CB -1.237 27.510 29.460 -1.188 0.000 1.134 421 W HN 0.149 nan 8.180 nan 0.000 0.549 422 S N -0.189 114.628 115.700 -1.471 0.000 2.558 422 S HA 0.066 4.534 4.470 -0.004 0.000 0.217 422 S C 1.450 175.745 174.600 -0.508 0.000 0.975 422 S CA 0.306 57.768 58.200 -1.229 0.000 0.912 422 S CB -0.151 62.163 63.200 -1.478 0.000 0.776 422 S HN 0.003 nan 8.310 nan 0.000 0.526 423 K N 1.195 121.413 120.400 -0.304 0.000 2.397 423 K HA 0.356 4.674 4.320 -0.004 0.000 0.202 423 K C -0.038 176.583 176.600 0.035 0.000 1.022 423 K CA -0.570 55.660 56.287 -0.095 0.000 1.141 423 K CB -0.497 31.988 32.500 -0.027 0.000 0.857 423 K HN 0.444 nan 8.250 nan 0.000 0.514 424 L N 2.145 123.423 121.223 0.091 0.000 2.455 424 L HA 0.044 4.382 4.340 -0.004 0.000 0.272 424 L C -0.113 176.727 176.870 -0.049 0.000 1.174 424 L CA 0.667 55.582 54.840 0.126 0.000 0.869 424 L CB 0.639 42.844 42.059 0.243 0.000 1.130 424 L HN 0.003 nan 8.230 nan 0.000 0.474 425 Q N 4.155 123.860 119.800 -0.158 0.000 2.340 425 Q HA 0.357 4.695 4.340 -0.004 0.000 0.259 425 Q C -1.277 174.333 176.000 -0.648 0.000 0.964 425 Q CA -0.445 55.119 55.803 -0.398 0.000 0.900 425 Q CB 1.622 30.072 28.738 -0.479 0.000 1.228 425 Q HN 0.527 nan 8.270 nan 0.000 0.449 426 V N 5.144 124.746 119.914 -0.519 0.000 2.407 426 V HA 0.405 4.522 4.120 -0.004 0.000 0.278 426 V C -0.181 175.627 176.094 -0.478 0.000 1.037 426 V CA -0.332 61.698 62.300 -0.449 0.000 0.900 426 V CB 0.647 32.331 31.823 -0.233 0.000 0.983 426 V HN 0.563 nan 8.190 nan 0.000 0.459 427 F N 2.669 122.474 119.950 -0.242 0.000 2.361 427 F HA 0.321 4.846 4.527 -0.003 0.000 0.364 427 F C 0.509 176.119 175.800 -0.317 0.000 1.117 427 F CA -0.731 57.118 58.000 -0.251 0.000 1.071 427 F CB 1.323 40.179 39.000 -0.241 0.000 1.188 427 F HN 0.437 nan 8.300 nan 0.000 0.464 428 D N 3.846 124.201 120.400 -0.075 0.000 2.344 428 D HA 0.222 4.860 4.640 -0.004 0.000 0.253 428 D C 0.142 176.220 176.300 -0.371 0.000 1.255 428 D CA 0.248 54.119 54.000 -0.215 0.000 0.894 428 D CB 1.359 42.084 40.800 -0.124 0.000 1.067 428 D HN 0.619 nan 8.370 nan 0.000 0.492 429 A N 4.671 127.095 122.820 -0.661 0.000 2.630 429 A HA 0.149 4.467 4.320 -0.004 0.000 0.290 429 A C 1.593 178.854 177.584 -0.539 0.000 1.267 429 A CA -0.395 50.989 52.037 -1.089 0.000 0.950 429 A CB 0.060 17.933 19.000 -1.877 0.000 1.144 429 A HN 0.528 nan 8.150 nan 0.000 0.527 430 R N 0.301 120.615 120.500 -0.311 0.000 2.316 430 R HA -0.086 4.252 4.340 -0.004 0.000 0.202 430 R C 0.755 177.005 176.300 -0.083 0.000 1.029 430 R CA 1.358 57.358 56.100 -0.166 0.000 1.018 430 R CB -0.016 30.229 30.300 -0.091 0.000 0.888 430 R HN 0.742 nan 8.270 nan 0.000 0.471 431 D N -1.180 119.201 120.400 -0.032 0.000 2.350 431 D HA -0.049 4.589 4.640 -0.004 0.000 0.213 431 D C 0.481 176.864 176.300 0.137 0.000 1.031 431 D CA -0.295 53.743 54.000 0.063 0.000 0.861 431 D CB -0.136 40.720 40.800 0.093 0.000 0.926 431 D HN -0.012 nan 8.370 nan 0.000 0.520 432 C N 0.939 120.330 119.300 0.151 0.000 2.702 432 C HA 0.398 4.856 4.460 -0.004 0.000 0.411 432 C C 1.800 176.989 174.990 0.333 0.000 1.286 432 C CA 1.043 60.248 59.018 0.312 0.000 1.979 432 C CB 0.110 28.105 27.740 0.425 0.000 2.728 432 C HN 0.624 nan 8.230 nan 0.000 0.652 433 T N -0.158 114.640 114.554 0.405 0.000 3.092 433 T HA 0.256 4.604 4.350 -0.004 0.000 0.273 433 T C 0.173 175.070 174.700 0.328 0.000 0.898 433 T CA 0.596 62.954 62.100 0.430 0.000 0.868 433 T CB -0.233 68.792 68.868 0.262 0.000 1.228 433 T HN 0.931 nan 8.240 nan 0.000 0.555 434 T N -1.330 113.400 114.554 0.293 0.000 2.901 434 T HA 0.831 5.179 4.350 -0.004 0.000 0.293 434 T C 1.448 176.259 174.700 0.186 0.000 1.084 434 T CA -0.240 61.975 62.100 0.191 0.000 1.008 434 T CB 1.515 70.496 68.868 0.189 0.000 1.170 434 T HN 0.120 nan 8.240 nan 0.000 0.509 435 A N 0.330 123.237 122.820 0.145 0.000 1.883 435 A HA -0.091 4.227 4.320 -0.004 0.000 0.217 435 A C 2.005 179.602 177.584 0.021 0.000 1.186 435 A CA 1.966 54.068 52.037 0.109 0.000 0.624 435 A CB -1.552 17.571 19.000 0.204 0.000 0.822 435 A HN 1.010 nan 8.150 nan 0.000 0.444 436 H N -0.666 118.481 119.070 0.127 0.000 2.422 436 H HA -0.036 4.518 4.556 -0.004 0.000 0.298 436 H C 2.319 177.654 175.328 0.011 0.000 1.098 436 H CA 1.488 57.539 56.048 0.005 0.000 1.315 436 H CB -0.343 29.513 29.762 0.157 0.000 1.382 436 H HN 0.494 nan 8.280 nan 0.000 0.523 437 G N -0.202 108.728 108.800 0.216 0.000 2.418 437 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.217 437 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.217 437 G C 1.632 176.710 174.900 0.296 0.000 1.158 437 G CA 0.891 46.132 45.100 0.236 0.000 0.771 437 G HN 0.296 nan 8.290 nan 0.000 0.545 438 M N -0.517 119.211 119.600 0.213 0.000 2.086 438 M HA 0.046 4.523 4.480 -0.004 0.000 0.261 438 M C 2.291 178.668 176.300 0.129 0.000 1.067 438 M CA 1.284 56.687 55.300 0.172 0.000 1.116 438 M CB -0.431 32.018 32.600 -0.251 0.000 1.348 438 M HN 0.272 nan 8.290 nan 0.000 0.407 439 F N 1.413 121.168 119.950 -0.326 0.000 2.120 439 F HA -0.335 4.191 4.527 -0.002 0.000 0.300 439 F C 2.061 177.751 175.800 -0.183 0.000 1.095 439 F CA 2.245 59.970 58.000 -0.458 0.000 1.249 439 F CB -0.348 37.972 39.000 -1.133 0.000 0.995 439 F HN 0.196 nan 8.300 nan 0.000 0.480 440 N N -0.843 117.808 118.700 -0.082 0.000 2.142 440 N HA -0.231 4.507 4.740 -0.004 0.000 0.186 440 N C 1.824 177.220 175.510 -0.190 0.000 1.023 440 N CA 1.783 54.730 53.050 -0.171 0.000 0.852 440 N CB -0.625 37.802 38.487 -0.101 0.000 0.998 440 N HN 0.495 nan 8.380 nan 0.000 0.424 441 Y N 0.082 120.365 120.300 -0.028 0.000 2.242 441 Y HA -0.004 4.544 4.550 -0.004 0.000 0.291 441 Y C 2.022 177.902 175.900 -0.033 0.000 1.137 441 Y CA 0.839 58.923 58.100 -0.026 0.000 1.181 441 Y CB 0.022 38.533 38.460 0.085 0.000 0.989 441 Y HN 0.120 nan 8.280 nan 0.000 0.527 442 I N -1.663 118.989 120.570 0.136 0.000 2.286 442 I HA -0.325 3.843 4.170 -0.004 0.000 0.245 442 I C 2.276 178.323 176.117 -0.116 0.000 1.104 442 I CA 0.698 62.011 61.300 0.020 0.000 1.397 442 I CB -0.408 37.566 38.000 -0.043 0.000 1.072 442 I HN 0.284 nan 8.210 nan 0.000 0.417 443 C N 0.917 120.023 119.300 -0.323 0.000 2.413 443 C HA -0.163 4.295 4.460 -0.004 0.000 0.276 443 C C 2.608 177.515 174.990 -0.140 0.000 1.248 443 C CA 1.042 59.867 59.018 -0.321 0.000 1.742 443 C CB -1.419 26.023 27.740 -0.496 0.000 2.017 443 C HN 0.552 nan 8.230 nan 0.000 0.481 444 N N -0.310 118.310 118.700 -0.134 0.000 2.188 444 N HA -0.122 4.616 4.740 -0.004 0.000 0.184 444 N C 1.389 176.899 175.510 0.001 0.000 1.018 444 N CA 1.336 54.317 53.050 -0.116 0.000 0.858 444 N CB -0.817 37.522 38.487 -0.246 0.000 0.989 444 N HN 0.762 nan 8.380 nan 0.000 0.426 445 H N 0.425 119.466 119.070 -0.049 0.000 2.253 445 H HA -0.063 4.491 4.556 -0.003 0.000 0.296 445 H C 1.852 177.279 175.328 0.165 0.000 1.074 445 H CA 2.010 58.145 56.048 0.144 0.000 1.263 445 H CB -0.066 29.781 29.762 0.143 0.000 1.363 445 H HN -0.107 nan 8.280 nan 0.000 0.489 446 V N 1.056 121.151 119.914 0.301 0.000 2.278 446 V HA -0.329 3.788 4.120 -0.004 0.000 0.251 446 V C 2.527 178.704 176.094 0.137 0.000 1.062 446 V CA 2.425 64.826 62.300 0.168 0.000 1.038 446 V CB -0.634 31.195 31.823 0.010 0.000 0.646 446 V HN 0.456 nan 8.190 nan 0.000 0.447 447 K N -1.135 119.321 120.400 0.093 0.000 2.057 447 K HA -0.243 4.075 4.320 -0.004 0.000 0.207 447 K C 2.250 178.907 176.600 0.094 0.000 1.049 447 K CA 2.022 58.347 56.287 0.064 0.000 0.931 447 K CB -0.318 32.199 32.500 0.027 0.000 0.714 447 K HN 0.581 nan 8.250 nan 0.000 0.440 448 Y N 0.490 120.827 120.300 0.061 0.000 2.263 448 Y HA -0.089 4.459 4.550 -0.004 0.000 0.292 448 Y C 1.881 177.852 175.900 0.118 0.000 1.130 448 Y CA 1.379 59.538 58.100 0.099 0.000 1.179 448 Y CB -0.282 38.290 38.460 0.186 0.000 0.998 448 Y HN 0.130 nan 8.280 nan 0.000 0.532 449 A N -0.560 122.344 122.820 0.140 0.000 1.872 449 A HA -0.113 4.205 4.320 -0.004 0.000 0.214 449 A C 2.214 179.811 177.584 0.021 0.000 1.187 449 A CA 2.073 54.162 52.037 0.087 0.000 0.614 449 A CB -1.319 17.854 19.000 0.290 0.000 0.826 449 A HN 0.468 nan 8.150 nan 0.000 0.442 450 T N -0.238 114.348 114.554 0.053 0.000 2.684 450 T HA -0.180 4.168 4.350 -0.004 0.000 0.267 450 T C 1.045 175.730 174.700 -0.024 0.000 1.036 450 T CA 1.317 63.438 62.100 0.035 0.000 1.148 450 T CB -0.621 68.270 68.868 0.039 0.000 0.863 450 T HN 0.757 nan 8.240 nan 0.000 0.436 451 N N 0.790 119.450 118.700 -0.066 0.000 2.716 451 N HA -0.271 4.467 4.740 -0.004 0.000 0.250 451 N C -0.702 174.770 175.510 -0.063 0.000 1.033 451 N CA 0.432 53.423 53.050 -0.100 0.000 0.727 451 N CB -0.797 37.584 38.487 -0.176 0.000 0.950 451 N HN 0.446 nan 8.380 nan 0.000 0.541 452 K N -2.011 118.366 120.400 -0.038 0.000 3.069 452 K HA -0.252 4.066 4.320 -0.004 0.000 0.267 452 K C 1.024 177.599 176.600 -0.043 0.000 1.082 452 K CA 0.990 57.256 56.287 -0.035 0.000 0.782 452 K CB -1.727 30.751 32.500 -0.036 0.000 1.230 452 K HN 0.852 nan 8.250 nan 0.000 0.488 453 G N 0.045 108.823 108.800 -0.036 0.000 2.254 453 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.225 453 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.225 453 G C -0.030 174.837 174.900 -0.056 0.000 1.003 453 G CA 0.046 45.122 45.100 -0.040 0.000 0.622 453 G HN 0.349 nan 8.290 nan 0.000 0.507 454 N N 1.466 120.121 118.700 -0.075 0.000 3.298 454 N HA 0.354 5.092 4.740 -0.004 0.000 0.292 454 N C 0.546 175.988 175.510 -0.114 0.000 1.271 454 N CA -0.283 52.700 53.050 -0.112 0.000 1.184 454 N CB -0.336 38.088 38.487 -0.105 0.000 1.452 454 N HN 0.284 nan 8.380 nan 0.000 0.534 455 L N 1.688 122.861 121.223 -0.082 0.000 2.605 455 L HA -0.086 4.252 4.340 -0.004 0.000 0.296 455 L C 0.922 177.827 176.870 0.059 0.000 1.255 455 L CA 1.196 56.048 54.840 0.020 0.000 0.879 455 L CB 0.151 42.311 42.059 0.169 0.000 1.124 455 L HN 0.242 nan 8.230 nan 0.000 0.507 456 R N 1.342 121.906 120.500 0.107 0.000 2.628 456 R HA 0.437 4.775 4.340 -0.004 0.000 0.288 456 R C -0.775 175.651 176.300 0.209 0.000 0.980 456 R CA -0.734 55.447 56.100 0.135 0.000 0.891 456 R CB 1.830 32.039 30.300 -0.153 0.000 1.188 456 R HN 0.572 nan 8.270 nan 0.000 0.450 457 S N 1.373 117.221 115.700 0.247 0.000 2.549 457 S HA 0.547 5.015 4.470 -0.004 0.000 0.279 457 S C -0.358 174.256 174.600 0.024 0.000 1.321 457 S CA -0.233 58.014 58.200 0.078 0.000 1.054 457 S CB 1.291 64.518 63.200 0.044 0.000 0.899 457 S HN 0.690 nan 8.310 nan 0.000 0.497 458 A N 2.687 125.459 122.820 -0.079 0.000 2.608 458 A HA 0.813 5.131 4.320 -0.004 0.000 0.292 458 A C -1.369 176.104 177.584 -0.185 0.000 1.066 458 A CA -0.659 51.229 52.037 -0.248 0.000 0.676 458 A CB 1.139 19.927 19.000 -0.353 0.000 1.277 458 A HN 0.800 nan 8.150 nan 0.000 0.413 459 I N 0.279 120.715 120.570 -0.224 0.000 2.722 459 I HA 0.650 4.818 4.170 -0.004 0.000 0.295 459 I C -1.272 174.839 176.117 -0.010 0.000 1.161 459 I CA -0.187 61.146 61.300 0.055 0.000 1.032 459 I CB 2.444 40.480 38.000 0.060 0.000 1.244 459 I HN 0.591 nan 8.210 nan 0.000 0.421 460 T N 7.841 122.477 114.554 0.137 0.000 2.809 460 T HA 0.533 4.881 4.350 -0.004 0.000 0.296 460 T C -0.288 174.228 174.700 -0.308 0.000 1.015 460 T CA -0.219 61.844 62.100 -0.060 0.000 0.954 460 T CB 0.596 69.480 68.868 0.027 0.000 0.950 460 T HN 0.293 nan 8.240 nan 0.000 0.450 461 I N 4.336 124.656 120.570 -0.417 0.000 2.301 461 I HA 0.361 4.529 4.170 -0.004 0.000 0.292 461 I C -0.154 175.631 176.117 -0.552 0.000 1.046 461 I CA -0.532 60.504 61.300 -0.439 0.000 1.282 461 I CB 0.370 38.043 38.000 -0.545 0.000 1.409 461 I HN 0.446 nan 8.210 nan 0.000 0.484 462 F N 7.009 126.863 119.950 -0.161 0.000 2.348 462 F HA 0.418 4.944 4.527 -0.003 0.000 0.308 462 F C -1.819 173.853 175.800 -0.214 0.000 1.175 462 F CA -2.214 55.630 58.000 -0.260 0.000 1.080 462 F CB -0.202 38.677 39.000 -0.202 0.000 1.341 462 F HN 0.233 nan 8.300 nan 0.000 0.518 463 P HA -0.017 nan 4.420 nan 0.000 0.265 463 P C -1.079 176.194 177.300 -0.046 0.000 1.187 463 P CA -0.057 62.881 63.100 -0.270 0.000 0.766 463 P CB 0.196 31.500 31.700 -0.660 0.000 0.820 464 Q N 2.706 122.456 119.800 -0.084 0.000 2.454 464 Q HA 0.142 4.480 4.340 -0.004 0.000 0.247 464 Q C 0.176 176.070 176.000 -0.178 0.000 1.028 464 Q CA -0.594 54.936 55.803 -0.454 0.000 0.910 464 Q CB 0.569 28.794 28.738 -0.855 0.000 1.276 464 Q HN 0.267 nan 8.270 nan 0.000 0.489 465 R N 0.611 120.998 120.500 -0.188 0.000 2.734 465 R HA 0.148 4.486 4.340 -0.004 0.000 0.266 465 R C -0.372 175.896 176.300 -0.052 0.000 1.044 465 R CA 1.032 57.103 56.100 -0.048 0.000 1.128 465 R CB 0.617 30.879 30.300 -0.063 0.000 1.010 465 R HN 0.968 nan 8.270 nan 0.000 0.461 466 T N -1.536 113.023 114.554 0.008 0.000 2.572 466 T HA 0.280 4.628 4.350 -0.004 0.000 0.274 466 T C -0.624 174.078 174.700 0.003 0.000 0.949 466 T CA -0.751 61.353 62.100 0.007 0.000 1.126 466 T CB 0.973 69.866 68.868 0.043 0.000 1.478 466 T HN 0.485 nan 8.240 nan 0.000 0.492 467 D N -0.223 120.183 120.400 0.010 0.000 3.010 467 D HA 0.521 5.159 4.640 -0.004 0.000 0.347 467 D C 0.698 176.997 176.300 -0.003 0.000 1.340 467 D CA 0.508 54.505 54.000 -0.005 0.000 0.858 467 D CB 0.238 41.040 40.800 0.004 0.000 1.111 467 D HN 0.924 nan 8.370 nan 0.000 0.482 468 G N 0.823 109.617 108.800 -0.008 0.000 4.460 468 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.182 468 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.182 468 G C 1.028 176.019 174.900 0.152 0.000 1.512 468 G CA -0.404 44.711 45.100 0.024 0.000 0.856 468 G HN 0.079 nan 8.290 nan 0.000 0.289 469 K N 1.406 121.914 120.400 0.180 0.000 2.633 469 K HA 0.278 4.595 4.320 -0.004 0.000 0.193 469 K C 0.718 177.532 176.600 0.357 0.000 1.033 469 K CA 0.510 56.951 56.287 0.258 0.000 0.980 469 K CB -0.910 31.710 32.500 0.199 0.000 0.800 469 K HN 0.673 nan 8.250 nan 0.000 0.493 470 H N -1.879 117.254 119.070 0.105 0.000 1.461 470 H HA -0.213 4.341 4.556 -0.003 0.000 0.092 470 H C -0.289 175.107 175.328 0.113 0.000 1.699 470 H CA 1.016 57.127 56.048 0.105 0.000 1.897 470 H CB -0.791 29.040 29.762 0.116 0.000 2.252 470 H HN 0.389 nan 8.280 nan 0.000 0.960 471 D N -0.784 119.762 120.400 0.243 0.000 2.493 471 D HA 0.557 5.195 4.640 -0.004 0.000 0.239 471 D C -1.100 175.298 176.300 0.163 0.000 1.049 471 D CA -0.843 53.312 54.000 0.259 0.000 1.008 471 D CB 0.735 41.661 40.800 0.211 0.000 1.398 471 D HN 0.253 nan 8.370 nan 0.000 0.513 472 F N 0.041 120.055 119.950 0.107 0.000 2.404 472 F HA 0.570 5.095 4.527 -0.002 0.000 0.345 472 F C 0.701 176.546 175.800 0.076 0.000 1.110 472 F CA -0.451 57.587 58.000 0.065 0.000 1.130 472 F CB 1.047 40.065 39.000 0.030 0.000 1.129 472 F HN -0.063 nan 8.300 nan 0.000 0.500 473 R N 1.644 122.272 120.500 0.214 0.000 2.626 473 R HA 0.484 4.822 4.340 -0.004 0.000 0.274 473 R C -1.751 174.698 176.300 0.249 0.000 1.031 473 R CA -0.905 55.329 56.100 0.224 0.000 0.898 473 R CB 2.206 32.649 30.300 0.238 0.000 1.222 473 R HN 0.381 nan 8.270 nan 0.000 0.455 474 V N 3.480 123.513 119.914 0.199 0.000 2.334 474 V HA 0.124 4.242 4.120 -0.004 0.000 0.267 474 V C 0.517 176.802 176.094 0.317 0.000 1.040 474 V CA -0.465 61.946 62.300 0.185 0.000 0.866 474 V CB 0.928 32.798 31.823 0.079 0.000 1.019 474 V HN 0.731 nan 8.190 nan 0.000 0.468 475 W N 2.541 123.901 121.300 0.100 0.000 2.421 475 W HA -0.053 4.605 4.660 -0.004 0.000 0.270 475 W C 1.014 177.640 176.519 0.178 0.000 1.233 475 W CA -0.101 57.388 57.345 0.240 0.000 1.226 475 W CB -0.809 28.898 29.460 0.412 0.000 1.121 475 W HN 0.521 nan 8.180 nan 0.000 0.579 476 N N -0.240 118.549 118.700 0.149 0.000 2.508 476 N HA 0.028 4.766 4.740 -0.004 0.000 0.264 476 N C 1.369 176.733 175.510 -0.244 0.000 1.216 476 N CA 0.795 53.623 53.050 -0.369 0.000 0.943 476 N CB 0.796 39.119 38.487 -0.272 0.000 1.113 476 N HN -0.117 nan 8.380 nan 0.000 0.447 477 S N 0.839 116.349 115.700 -0.317 0.000 2.406 477 S HA -0.046 4.422 4.470 -0.004 0.000 0.228 477 S C 0.351 174.843 174.600 -0.181 0.000 1.020 477 S CA 0.719 58.820 58.200 -0.164 0.000 0.965 477 S CB 0.063 63.206 63.200 -0.095 0.000 0.798 477 S HN 0.647 nan 8.310 nan 0.000 0.488 478 Q N -0.719 118.949 119.800 -0.219 0.000 2.389 478 Q HA 0.458 4.796 4.340 -0.004 0.000 0.277 478 Q C -0.233 175.610 176.000 -0.262 0.000 1.082 478 Q CA -0.780 54.886 55.803 -0.229 0.000 0.810 478 Q CB 1.833 30.471 28.738 -0.165 0.000 1.374 478 Q HN 0.049 nan 8.270 nan 0.000 0.422 479 L N 1.140 122.200 121.223 -0.272 0.000 1.990 479 L HA -0.054 4.284 4.340 -0.004 0.000 0.213 479 L C 0.643 177.335 176.870 -0.296 0.000 1.072 479 L CA 1.919 56.607 54.840 -0.253 0.000 0.755 479 L CB -0.040 41.856 42.059 -0.271 0.000 0.889 479 L HN 0.537 nan 8.230 nan 0.000 0.432 480 I N -0.251 120.057 120.570 -0.436 0.000 2.355 480 I HA 0.330 4.498 4.170 -0.004 0.000 0.288 480 I C -0.173 175.347 176.117 -0.995 0.000 0.999 480 I CA -0.323 60.566 61.300 -0.685 0.000 1.163 480 I CB 0.932 38.422 38.000 -0.851 0.000 1.316 480 I HN 0.094 nan 8.210 nan 0.000 0.454 481 R N 4.426 124.506 120.500 -0.699 0.000 2.710 481 R HA 0.488 4.826 4.340 -0.004 0.000 0.270 481 R C -1.633 174.487 176.300 -0.300 0.000 1.021 481 R CA -1.038 54.784 56.100 -0.464 0.000 0.889 481 R CB 2.362 32.562 30.300 -0.166 0.000 1.243 481 R HN 0.376 nan 8.270 nan 0.000 0.464 482 Y N 0.210 120.573 120.300 0.104 0.000 2.335 482 Y HA 0.495 5.042 4.550 -0.004 0.000 0.323 482 Y C 0.943 176.904 175.900 0.100 0.000 1.224 482 Y CA -0.776 57.409 58.100 0.142 0.000 1.241 482 Y CB 1.419 40.026 38.460 0.246 0.000 1.235 482 Y HN 0.652 nan 8.280 nan 0.000 0.492 483 A N 1.224 124.201 122.820 0.260 0.000 2.310 483 A HA 0.632 4.950 4.320 -0.004 0.000 0.260 483 A C 0.309 177.792 177.584 -0.168 0.000 1.112 483 A CA 0.263 52.300 52.037 0.000 0.000 0.804 483 A CB -0.253 18.723 19.000 -0.040 0.000 1.081 483 A HN 0.889 nan 8.150 nan 0.000 0.499 484 G N -0.897 107.649 108.800 -0.424 0.000 2.739 484 G HA2 0.563 4.521 3.960 -0.004 0.000 0.291 484 G HA3 0.563 4.521 3.960 -0.004 0.000 0.291 484 G C -1.444 173.180 174.900 -0.460 0.000 1.478 484 G CA -0.284 44.613 45.100 -0.338 0.000 1.062 484 G HN 0.506 nan 8.290 nan 0.000 0.532 485 Y N 0.923 121.233 120.300 0.018 0.000 2.393 485 Y HA 0.609 5.156 4.550 -0.004 0.000 0.341 485 Y C 0.318 176.214 175.900 -0.007 0.000 0.988 485 Y CA -1.214 56.894 58.100 0.012 0.000 1.078 485 Y CB 2.811 41.277 38.460 0.010 0.000 1.203 485 Y HN 0.403 nan 8.280 nan 0.000 0.453 486 K N 2.732 123.211 120.400 0.132 0.000 2.414 486 K HA 0.323 4.641 4.320 -0.004 0.000 0.251 486 K C -1.097 175.539 176.600 0.061 0.000 1.037 486 K CA -0.592 55.737 56.287 0.070 0.000 0.980 486 K CB 0.410 32.933 32.500 0.039 0.000 1.280 486 K HN 0.539 nan 8.250 nan 0.000 0.451 487 Q N 3.969 123.799 119.800 0.050 0.000 2.364 487 Q HA 0.139 4.477 4.340 -0.004 0.000 0.267 487 Q C -1.812 174.200 176.000 0.020 0.000 0.999 487 Q CA -1.447 54.373 55.803 0.028 0.000 0.886 487 Q CB 0.757 29.504 28.738 0.015 0.000 1.243 487 Q HN 0.411 nan 8.270 nan 0.000 0.415 488 P HA -0.111 nan 4.420 nan 0.000 0.234 488 P C -0.681 176.624 177.300 0.008 0.000 1.162 488 P CA 0.960 64.066 63.100 0.010 0.000 0.759 488 P CB 0.292 31.996 31.700 0.006 0.000 0.813 489 D N -1.887 118.518 120.400 0.008 0.000 2.349 489 D HA 0.145 4.783 4.640 -0.004 0.000 0.224 489 D C 1.783 178.088 176.300 0.008 0.000 1.029 489 D CA 0.906 54.910 54.000 0.006 0.000 0.879 489 D CB -0.408 40.394 40.800 0.003 0.000 0.906 489 D HN 0.107 nan 8.370 nan 0.000 0.528 490 G N 0.332 109.139 108.800 0.011 0.000 2.336 490 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.233 490 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.233 490 G C 0.740 175.648 174.900 0.014 0.000 1.053 490 G CA 0.337 45.445 45.100 0.013 0.000 0.625 490 G HN 0.517 nan 8.290 nan 0.000 0.511 491 S N -0.019 115.689 115.700 0.013 0.000 2.584 491 S HA 0.567 5.035 4.470 -0.004 0.000 0.270 491 S C -0.069 174.541 174.600 0.017 0.000 1.346 491 S CA 0.818 59.026 58.200 0.014 0.000 1.018 491 S CB 1.815 65.023 63.200 0.013 0.000 0.899 491 S HN 0.734 nan 8.310 nan 0.000 0.542 492 T N 2.308 116.868 114.554 0.010 0.000 2.930 492 T HA 0.357 4.704 4.350 -0.004 0.000 0.313 492 T C -0.715 173.983 174.700 -0.004 0.000 1.019 492 T CA -0.507 61.597 62.100 0.007 0.000 1.004 492 T CB 0.659 69.514 68.868 -0.020 0.000 0.987 492 T HN 0.594 nan 8.240 nan 0.000 0.456 493 L N 4.438 125.695 121.223 0.057 0.000 2.319 493 L HA 0.665 5.003 4.340 -0.004 0.000 0.280 493 L C 0.800 177.712 176.870 0.071 0.000 1.099 493 L CA 1.445 56.332 54.840 0.078 0.000 0.828 493 L CB -0.501 41.643 42.059 0.141 0.000 1.150 493 L HN 0.941 nan 8.230 nan 0.000 0.442 494 G N 3.958 112.711 108.800 -0.079 0.000 2.545 494 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.216 494 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.216 494 G C -0.776 173.799 174.900 -0.541 0.000 1.314 494 G CA -0.148 44.845 45.100 -0.178 0.000 0.906 494 G HN 0.814 nan 8.290 nan 0.000 0.563 495 D N 1.304 121.514 120.400 -0.316 0.000 2.336 495 D HA 0.458 5.096 4.640 -0.004 0.000 0.249 495 D C -0.923 175.295 176.300 -0.136 0.000 1.213 495 D CA -1.665 52.174 54.000 -0.268 0.000 0.870 495 D CB 1.334 42.259 40.800 0.207 0.000 1.076 495 D HN -0.006 nan 8.370 nan 0.000 0.483 496 P HA -0.074 nan 4.420 nan 0.000 0.220 496 P C 0.831 178.131 177.300 0.001 0.000 1.148 496 P CA 0.851 63.915 63.100 -0.061 0.000 0.803 496 P CB 0.258 31.927 31.700 -0.051 0.000 0.782 497 A N -0.855 121.988 122.820 0.039 0.000 2.172 497 A HA -0.102 4.216 4.320 -0.004 0.000 0.216 497 A C 1.581 179.215 177.584 0.082 0.000 1.154 497 A CA 1.243 53.326 52.037 0.077 0.000 0.701 497 A CB -1.240 17.829 19.000 0.115 0.000 0.789 497 A HN 0.281 nan 8.150 nan 0.000 0.465 498 N N -1.063 117.676 118.700 0.065 0.000 2.187 498 N HA 0.156 4.894 4.740 -0.004 0.000 0.212 498 N C 0.898 176.429 175.510 0.035 0.000 1.152 498 N CA 0.025 53.122 53.050 0.079 0.000 0.872 498 N CB 0.763 39.308 38.487 0.098 0.000 1.025 498 N HN 0.168 nan 8.380 nan 0.000 0.514 499 V N 1.310 121.221 119.914 -0.005 0.000 2.255 499 V HA -0.278 3.840 4.120 -0.004 0.000 0.247 499 V C 2.390 178.459 176.094 -0.041 0.000 1.051 499 V CA 1.666 63.943 62.300 -0.039 0.000 1.018 499 V CB -0.356 31.454 31.823 -0.022 0.000 0.641 499 V HN 0.386 nan 8.190 nan 0.000 0.445 500 Q N -1.017 118.766 119.800 -0.028 0.000 2.050 500 Q HA -0.188 4.150 4.340 -0.004 0.000 0.202 500 Q C 2.127 178.007 176.000 -0.201 0.000 0.980 500 Q CA 1.848 57.594 55.803 -0.096 0.000 0.840 500 Q CB -0.638 28.058 28.738 -0.070 0.000 0.898 500 Q HN 0.662 nan 8.270 nan 0.000 0.424 501 F N 1.849 121.617 119.950 -0.305 0.000 2.134 501 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 501 F C 2.187 177.850 175.800 -0.229 0.000 1.097 501 F CA 1.644 59.421 58.000 -0.372 0.000 1.264 501 F CB -0.338 38.521 39.000 -0.235 0.000 1.001 501 F HN 0.006 nan 8.300 nan 0.000 0.479 502 T N 0.350 114.821 114.554 -0.139 0.000 2.684 502 T HA -0.178 4.170 4.350 -0.004 0.000 0.267 502 T C 1.719 176.345 174.700 -0.122 0.000 1.036 502 T CA 1.611 63.627 62.100 -0.139 0.000 1.148 502 T CB -0.265 68.540 68.868 -0.105 0.000 0.863 502 T HN 0.227 nan 8.240 nan 0.000 0.436 503 E N 0.937 121.064 120.200 -0.122 0.000 2.118 503 E HA -0.043 4.305 4.350 -0.004 0.000 0.195 503 E C 2.191 178.705 176.600 -0.143 0.000 0.992 503 E CA 0.749 57.097 56.400 -0.088 0.000 0.804 503 E CB -0.457 29.194 29.700 -0.081 0.000 0.741 503 E HN 0.526 nan 8.360 nan 0.000 0.458 504 I N 0.195 120.596 120.570 -0.281 0.000 2.315 504 I HA -0.255 3.913 4.170 -0.004 0.000 0.248 504 I C 2.323 178.265 176.117 -0.291 0.000 1.117 504 I CA 0.574 61.692 61.300 -0.304 0.000 1.404 504 I CB -0.163 37.567 38.000 -0.450 0.000 1.071 504 I HN 0.117 nan 8.210 nan 0.000 0.419 505 C N 0.780 119.843 119.300 -0.394 0.000 2.425 505 C HA -0.129 4.329 4.460 -0.004 0.000 0.277 505 C C 2.686 177.690 174.990 0.023 0.000 1.280 505 C CA 0.630 59.482 59.018 -0.277 0.000 1.744 505 C CB -0.763 26.732 27.740 -0.408 0.000 1.989 505 C HN 0.426 nan 8.230 nan 0.000 0.491 506 I N 0.145 120.768 120.570 0.089 0.000 2.315 506 I HA -0.224 3.944 4.170 -0.004 0.000 0.248 506 I C 2.698 178.826 176.117 0.019 0.000 1.117 506 I CA 1.361 62.726 61.300 0.109 0.000 1.404 506 I CB -0.659 37.397 38.000 0.093 0.000 1.071 506 I HN 0.461 nan 8.210 nan 0.000 0.419 507 Q N 0.470 120.255 119.800 -0.025 0.000 2.230 507 Q HA -0.160 4.178 4.340 -0.004 0.000 0.202 507 Q C 1.731 177.705 176.000 -0.044 0.000 0.963 507 Q CA 0.875 56.658 55.803 -0.034 0.000 0.866 507 Q CB 0.284 28.996 28.738 -0.042 0.000 0.931 507 Q HN 0.426 nan 8.270 nan 0.000 0.452 508 Q N -1.282 118.477 119.800 -0.067 0.000 2.365 508 Q HA 0.094 4.431 4.340 -0.004 0.000 0.203 508 Q C 0.760 176.722 176.000 -0.063 0.000 0.929 508 Q CA 0.811 56.557 55.803 -0.094 0.000 0.948 508 Q CB 1.190 29.826 28.738 -0.170 0.000 1.043 508 Q HN 0.575 nan 8.270 nan 0.000 0.505 509 G N 0.028 108.818 108.800 -0.017 0.000 2.201 509 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.212 509 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.212 509 G C -0.367 174.567 174.900 0.057 0.000 0.994 509 G CA -0.210 44.887 45.100 -0.004 0.000 0.644 509 G HN 0.338 nan 8.290 nan 0.000 0.508 510 W N 2.838 124.073 121.300 -0.107 0.000 2.322 510 W HA 0.600 5.258 4.660 -0.003 0.000 0.328 510 W C 0.565 177.058 176.519 -0.043 0.000 1.395 510 W CA -0.544 56.753 57.345 -0.081 0.000 1.267 510 W CB 0.723 30.131 29.460 -0.087 0.000 1.259 510 W HN 0.101 nan 8.180 nan 0.000 0.560 511 K N 6.071 126.183 120.400 -0.481 0.000 2.150 511 K HA 0.493 4.810 4.320 -0.004 0.000 0.261 511 K C -0.229 175.760 176.600 -1.019 0.000 1.127 511 K CA -0.158 55.813 56.287 -0.528 0.000 0.989 511 K CB -0.285 32.037 32.500 -0.297 0.000 1.475 511 K HN 0.385 nan 8.250 nan 0.000 0.391 512 A N 4.973 127.126 122.820 -1.112 0.000 2.477 512 A HA 0.241 4.559 4.320 -0.004 0.000 0.246 512 A C -1.354 175.863 177.584 -0.611 0.000 1.078 512 A CA -0.925 50.346 52.037 -1.276 0.000 0.770 512 A CB 0.028 18.675 19.000 -0.588 0.000 1.011 512 A HN 0.757 nan 8.150 nan 0.000 0.494 513 P HA 0.040 nan 4.420 nan 0.000 0.240 513 P C 0.155 177.297 177.300 -0.262 0.000 1.190 513 P CA -0.039 62.925 63.100 -0.225 0.000 0.781 513 P CB 0.085 31.745 31.700 -0.066 0.000 0.931 514 R N -0.305 119.916 120.500 -0.466 0.000 3.336 514 R HA -0.108 4.229 4.340 -0.004 0.000 0.260 514 R C 0.493 176.530 176.300 -0.438 0.000 1.032 514 R CA 0.810 56.364 56.100 -0.910 0.000 0.693 514 R CB -2.152 27.772 30.300 -0.627 0.000 1.134 514 R HN 0.435 nan 8.270 nan 0.000 0.433 515 G N -1.331 107.408 108.800 -0.102 0.000 2.667 515 G HA2 0.467 4.425 3.960 -0.004 0.000 0.310 515 G HA3 0.467 4.425 3.960 -0.004 0.000 0.310 515 G C 0.257 175.257 174.900 0.167 0.000 1.259 515 G CA -0.357 44.776 45.100 0.054 0.000 1.019 515 G HN 0.225 nan 8.290 nan 0.000 0.496 516 R N -1.239 119.310 120.500 0.082 0.000 2.093 516 R HA 0.135 4.473 4.340 -0.004 0.000 0.224 516 R C 0.185 176.250 176.300 -0.392 0.000 1.101 516 R CA 0.827 56.867 56.100 -0.099 0.000 0.979 516 R CB -0.084 30.130 30.300 -0.143 0.000 0.877 516 R HN 0.383 nan 8.270 nan 0.000 0.441 517 F N 1.356 121.289 119.950 -0.029 0.000 2.739 517 F HA 0.269 4.794 4.527 -0.003 0.000 0.345 517 F C -0.950 174.780 175.800 -0.116 0.000 1.373 517 F CA -1.017 56.708 58.000 -0.458 0.000 1.160 517 F CB 0.784 39.368 39.000 -0.693 0.000 1.137 517 F HN -0.229 nan 8.300 nan 0.000 0.524 518 D N 1.626 122.219 120.400 0.321 0.000 2.336 518 D HA 0.136 4.774 4.640 -0.004 0.000 0.249 518 D C 0.302 176.942 176.300 0.567 0.000 1.213 518 D CA 0.190 54.471 54.000 0.469 0.000 0.870 518 D CB 1.711 42.849 40.800 0.563 0.000 1.076 518 D HN -0.054 nan 8.370 nan 0.000 0.483 519 V N 3.599 123.813 119.914 0.500 0.000 2.599 519 V HA -0.030 4.088 4.120 -0.004 0.000 0.300 519 V C 1.018 177.188 176.094 0.127 0.000 1.034 519 V CA -0.215 62.256 62.300 0.285 0.000 1.115 519 V CB 0.259 32.180 31.823 0.163 0.000 0.934 519 V HN 0.347 nan 8.190 nan 0.000 0.485 520 L N 7.942 129.139 121.223 -0.043 0.000 2.436 520 L HA 0.355 4.692 4.340 -0.004 0.000 0.265 520 L C -1.814 174.868 176.870 -0.314 0.000 1.168 520 L CA -1.432 53.233 54.840 -0.293 0.000 0.815 520 L CB 0.916 42.912 42.059 -0.104 0.000 1.109 520 L HN 0.489 nan 8.230 nan 0.000 0.462 521 P HA 0.163 nan 4.420 nan 0.000 0.279 521 P C -0.789 176.434 177.300 -0.128 0.000 1.239 521 P CA -0.460 62.420 63.100 -0.367 0.000 0.789 521 P CB 0.893 32.188 31.700 -0.675 0.000 0.933 522 L N 2.929 124.173 121.223 0.035 0.000 2.490 522 L HA 0.075 4.413 4.340 -0.004 0.000 0.274 522 L C 0.744 177.687 176.870 0.122 0.000 1.201 522 L CA -0.217 54.699 54.840 0.126 0.000 0.869 522 L CB -0.036 42.146 42.059 0.204 0.000 1.123 522 L HN 0.297 nan 8.230 nan 0.000 0.484 523 L N 5.754 127.066 121.223 0.148 0.000 2.324 523 L HA 0.472 4.810 4.340 -0.004 0.000 0.274 523 L C -0.613 176.236 176.870 -0.036 0.000 1.012 523 L CA 0.065 54.901 54.840 -0.007 0.000 0.859 523 L CB 0.896 42.979 42.059 0.041 0.000 1.224 523 L HN 0.354 nan 8.230 nan 0.000 0.429 524 L N 3.998 125.190 121.223 -0.051 0.000 2.329 524 L HA 0.593 4.931 4.340 -0.004 0.000 0.279 524 L C -0.273 176.489 176.870 -0.181 0.000 1.014 524 L CA -0.576 54.231 54.840 -0.055 0.000 0.814 524 L CB 1.797 43.870 42.059 0.023 0.000 1.257 524 L HN 0.551 nan 8.230 nan 0.000 0.424 525 Q N 2.478 122.194 119.800 -0.140 0.000 2.322 525 Q HA 0.759 5.097 4.340 -0.004 0.000 0.265 525 Q C -1.433 174.458 176.000 -0.181 0.000 0.985 525 Q CA -0.577 55.141 55.803 -0.142 0.000 0.849 525 Q CB 2.171 30.955 28.738 0.077 0.000 1.274 525 Q HN 0.796 nan 8.270 nan 0.000 0.449 526 A N 3.720 126.360 122.820 -0.300 0.000 2.386 526 A HA 0.450 4.768 4.320 -0.004 0.000 0.311 526 A C -0.050 177.081 177.584 -0.755 0.000 1.068 526 A CA -0.522 51.085 52.037 -0.717 0.000 0.743 526 A CB 1.172 19.962 19.000 -0.349 0.000 1.258 526 A HN 1.043 nan 8.150 nan 0.000 0.429 527 N N 0.186 118.057 118.700 -1.381 0.000 2.678 527 N HA -0.210 4.528 4.740 -0.004 0.000 0.249 527 N C 0.986 176.406 175.510 -0.151 0.000 1.119 527 N CA 2.723 55.463 53.050 -0.517 0.000 0.718 527 N CB -0.846 37.513 38.487 -0.214 0.000 1.060 527 N HN 2.299 nan 8.380 nan 0.000 0.552 528 G N -2.540 106.193 108.800 -0.111 0.000 2.148 528 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.254 528 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.254 528 G C 0.142 175.055 174.900 0.021 0.000 0.981 528 G CA 0.308 45.457 45.100 0.080 0.000 0.670 528 G HN 0.574 nan 8.290 nan 0.000 0.528 529 N N 0.829 119.525 118.700 -0.005 0.000 2.379 529 N HA 0.350 5.088 4.740 -0.004 0.000 0.260 529 N C -0.047 175.475 175.510 0.021 0.000 1.254 529 N CA -0.443 52.660 53.050 0.088 0.000 0.958 529 N CB 0.330 38.849 38.487 0.054 0.000 1.208 529 N HN 0.150 nan 8.380 nan 0.000 0.532 530 D N 1.168 121.573 120.400 0.008 0.000 2.478 530 D HA 0.069 4.707 4.640 -0.004 0.000 0.234 530 D C -1.882 174.200 176.300 -0.363 0.000 1.154 530 D CA -0.206 53.680 54.000 -0.189 0.000 0.874 530 D CB 0.011 40.763 40.800 -0.079 0.000 1.198 530 D HN 0.281 nan 8.370 nan 0.000 0.455 531 P HA 0.151 nan 4.420 nan 0.000 0.278 531 P C -0.753 176.245 177.300 -0.504 0.000 1.238 531 P CA -0.281 62.358 63.100 -0.770 0.000 0.794 531 P CB 1.099 31.830 31.700 -1.614 0.000 0.955 532 E N 1.442 121.428 120.200 -0.357 0.000 2.212 532 E HA 0.397 4.745 4.350 -0.004 0.000 0.268 532 E C -0.428 175.881 176.600 -0.486 0.000 0.902 532 E CA -1.036 55.132 56.400 -0.386 0.000 0.779 532 E CB 1.721 31.215 29.700 -0.344 0.000 1.172 532 E HN 0.407 nan 8.360 nan 0.000 0.409 533 L N 3.053 123.927 121.223 -0.582 0.000 2.380 533 L HA 0.358 4.696 4.340 -0.004 0.000 0.273 533 L C -0.757 175.614 176.870 -0.831 0.000 1.138 533 L CA 0.127 54.664 54.840 -0.505 0.000 0.832 533 L CB 0.159 42.020 42.059 -0.332 0.000 1.124 533 L HN 0.430 nan 8.230 nan 0.000 0.454 534 F N 0.863 120.681 119.950 -0.219 0.000 2.574 534 F HA 0.315 4.841 4.527 -0.001 0.000 0.313 534 F C -0.101 175.644 175.800 -0.092 0.000 1.130 534 F CA -0.837 56.994 58.000 -0.282 0.000 0.936 534 F CB 1.866 40.640 39.000 -0.377 0.000 1.219 534 F HN 0.313 nan 8.300 nan 0.000 0.445 535 Q N 2.853 122.717 119.800 0.107 0.000 2.286 535 Q HA 0.472 4.810 4.340 -0.004 0.000 0.257 535 Q C -0.375 175.817 176.000 0.320 0.000 0.941 535 Q CA -0.046 55.857 55.803 0.168 0.000 0.912 535 Q CB 1.035 29.869 28.738 0.160 0.000 1.192 535 Q HN 0.477 nan 8.270 nan 0.000 0.410 536 I N 5.017 125.739 120.570 0.254 0.000 2.634 536 I HA 0.133 4.301 4.170 -0.004 0.000 0.284 536 I C -1.888 174.340 176.117 0.184 0.000 1.124 536 I CA -1.981 59.455 61.300 0.227 0.000 1.417 536 I CB 0.779 38.818 38.000 0.066 0.000 1.396 536 I HN 0.419 nan 8.210 nan 0.000 0.571 537 P HA 0.033 nan 4.420 nan 0.000 0.264 537 P C -1.825 175.526 177.300 0.086 0.000 1.229 537 P CA -0.958 62.220 63.100 0.130 0.000 0.780 537 P CB 0.057 31.817 31.700 0.100 0.000 0.808 538 P HA -0.252 nan 4.420 nan 0.000 0.217 538 P C 1.115 178.452 177.300 0.061 0.000 1.148 538 P CA 1.605 64.755 63.100 0.084 0.000 0.834 538 P CB 0.008 31.765 31.700 0.095 0.000 0.783 539 E N 0.057 120.290 120.200 0.055 0.000 2.338 539 E HA -0.105 4.243 4.350 -0.004 0.000 0.197 539 E C 2.009 178.626 176.600 0.028 0.000 1.007 539 E CA 0.739 57.163 56.400 0.039 0.000 0.849 539 E CB -0.854 28.869 29.700 0.038 0.000 0.774 539 E HN 0.342 nan 8.360 nan 0.000 0.506 540 L N 0.977 122.216 121.223 0.027 0.000 2.477 540 L HA 0.110 4.448 4.340 -0.004 0.000 0.220 540 L C 0.678 177.556 176.870 0.013 0.000 1.106 540 L CA -0.050 54.797 54.840 0.012 0.000 0.851 540 L CB 0.712 42.767 42.059 -0.006 0.000 0.994 540 L HN -0.097 nan 8.230 nan 0.000 0.462 541 V N 2.439 122.366 119.914 0.021 0.000 2.338 541 V HA 0.056 4.174 4.120 -0.004 0.000 0.255 541 V C 0.124 176.242 176.094 0.041 0.000 1.082 541 V CA -0.413 61.901 62.300 0.023 0.000 0.951 541 V CB 0.832 32.670 31.823 0.025 0.000 1.102 541 V HN 0.057 nan 8.190 nan 0.000 0.489 542 L N 5.987 127.235 121.223 0.041 0.000 2.361 542 L HA 0.384 4.722 4.340 -0.004 0.000 0.278 542 L C 0.177 177.075 176.870 0.047 0.000 1.113 542 L CA 0.755 55.611 54.840 0.028 0.000 0.849 542 L CB 0.296 42.364 42.059 0.015 0.000 1.155 542 L HN 0.646 nan 8.230 nan 0.000 0.452 543 E N 2.920 123.130 120.200 0.018 0.000 2.263 543 E HA 0.679 5.026 4.350 -0.004 0.000 0.264 543 E C -1.499 175.046 176.600 -0.092 0.000 0.923 543 E CA -0.943 55.469 56.400 0.020 0.000 0.802 543 E CB 2.352 32.096 29.700 0.074 0.000 1.228 543 E HN 0.409 nan 8.360 nan 0.000 0.417 544 V N 3.434 123.273 119.914 -0.125 0.000 2.525 544 V HA 0.333 4.451 4.120 -0.004 0.000 0.299 544 V C -2.398 173.648 176.094 -0.080 0.000 1.034 544 V CA -1.732 60.436 62.300 -0.221 0.000 0.863 544 V CB 1.622 33.064 31.823 -0.635 0.000 0.999 544 V HN 0.573 nan 8.190 nan 0.000 0.423 545 P HA 0.313 nan 4.420 nan 0.000 0.281 545 P C -0.831 176.484 177.300 0.025 0.000 1.252 545 P CA -0.207 62.872 63.100 -0.034 0.000 0.778 545 P CB 1.230 32.908 31.700 -0.037 0.000 0.895 546 I N 5.117 125.738 120.570 0.086 0.000 2.312 546 I HA 0.270 4.437 4.170 -0.004 0.000 0.291 546 I C 1.248 177.504 176.117 0.232 0.000 1.031 546 I CA -0.155 61.253 61.300 0.180 0.000 1.293 546 I CB 0.039 38.213 38.000 0.290 0.000 1.403 546 I HN 0.451 nan 8.210 nan 0.000 0.484 547 R N 5.536 126.141 120.500 0.174 0.000 2.888 547 R HA 0.506 4.844 4.340 -0.004 0.000 0.264 547 R C -1.150 175.171 176.300 0.034 0.000 1.045 547 R CA -0.702 55.514 56.100 0.193 0.000 0.962 547 R CB 1.965 32.368 30.300 0.172 0.000 1.210 547 R HN 0.518 nan 8.270 nan 0.000 0.479 548 H N 2.085 121.043 119.070 -0.187 0.000 2.459 548 H HA 0.308 4.861 4.556 -0.004 0.000 0.332 548 H C -1.760 173.253 175.328 -0.525 0.000 1.094 548 H CA -2.127 53.622 56.048 -0.499 0.000 1.224 548 H CB 2.310 31.640 29.762 -0.719 0.000 1.449 548 H HN 0.360 nan 8.280 nan 0.000 0.484 549 P HA -0.036 nan 4.420 nan 0.000 0.239 549 P C 0.202 177.266 177.300 -0.393 0.000 1.184 549 P CA 0.788 63.226 63.100 -1.103 0.000 0.760 549 P CB 0.725 31.438 31.700 -1.645 0.000 0.884 550 K N -1.529 118.811 120.400 -0.099 0.000 2.665 550 K HA 0.268 4.586 4.320 -0.004 0.000 0.197 550 K C 0.439 177.067 176.600 0.047 0.000 1.463 550 K CA 0.330 56.540 56.287 -0.128 0.000 1.107 550 K CB 0.179 32.481 32.500 -0.329 0.000 1.584 550 K HN 0.017 nan 8.250 nan 0.000 0.558 551 F N 2.527 122.321 119.950 -0.260 0.000 2.377 551 F HA 0.153 4.678 4.527 -0.004 0.000 0.360 551 F C 1.051 176.656 175.800 -0.324 0.000 1.147 551 F CA -0.652 57.135 58.000 -0.355 0.000 1.170 551 F CB 0.747 39.273 39.000 -0.790 0.000 1.339 551 F HN 0.104 nan 8.300 nan 0.000 0.552 552 D N 4.500 124.968 120.400 0.112 0.000 2.351 552 D HA -0.157 4.481 4.640 -0.004 0.000 0.216 552 D C 1.707 178.078 176.300 0.119 0.000 0.968 552 D CA 0.904 54.966 54.000 0.102 0.000 0.899 552 D CB 0.152 41.032 40.800 0.133 0.000 0.907 552 D HN 0.742 nan 8.370 nan 0.000 0.514 553 W N -0.488 120.919 121.300 0.178 0.000 2.678 553 W HA -0.035 4.622 4.660 -0.004 0.000 0.256 553 W C 1.493 178.100 176.519 0.145 0.000 1.280 553 W CA -0.464 56.950 57.345 0.114 0.000 1.345 553 W CB -1.450 28.036 29.460 0.044 0.000 1.118 553 W HN -0.159 nan 8.180 nan 0.000 0.629 554 F N 2.986 122.481 119.950 -0.759 0.000 2.126 554 F HA -0.179 4.346 4.527 -0.003 0.000 0.299 554 F C 2.421 178.121 175.800 -0.166 0.000 1.096 554 F CA 2.558 60.157 58.000 -0.668 0.000 1.255 554 F CB -0.210 38.438 39.000 -0.586 0.000 0.997 554 F HN -0.253 nan 8.300 nan 0.000 0.479 555 K N -0.296 120.167 120.400 0.106 0.000 2.160 555 K HA -0.229 4.089 4.320 -0.004 0.000 0.206 555 K C 1.335 177.963 176.600 0.046 0.000 1.047 555 K CA 1.830 58.175 56.287 0.096 0.000 0.930 555 K CB -0.409 32.150 32.500 0.097 0.000 0.720 555 K HN 0.272 nan 8.250 nan 0.000 0.450 556 D N 0.694 121.131 120.400 0.062 0.000 2.371 556 D HA -0.039 4.599 4.640 -0.004 0.000 0.221 556 D C 1.307 177.628 176.300 0.035 0.000 0.986 556 D CA 0.503 54.544 54.000 0.068 0.000 0.899 556 D CB 0.050 40.919 40.800 0.115 0.000 0.902 556 D HN 0.105 nan 8.370 nan 0.000 0.530 557 L N -0.571 120.628 121.223 -0.041 0.000 2.376 557 L HA 0.070 4.408 4.340 -0.004 0.000 0.219 557 L C 1.386 178.245 176.870 -0.019 0.000 1.133 557 L CA 0.476 55.267 54.840 -0.081 0.000 0.816 557 L CB -0.372 41.501 42.059 -0.312 0.000 0.933 557 L HN 0.161 nan 8.230 nan 0.000 0.449 558 G N 0.933 109.730 108.800 -0.005 0.000 2.298 558 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.287 558 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.287 558 G C -0.370 174.534 174.900 0.007 0.000 1.075 558 G CA -0.232 44.886 45.100 0.029 0.000 0.960 558 G HN 0.080 nan 8.290 nan 0.000 0.502 559 L N 0.067 121.251 121.223 -0.065 0.000 2.325 559 L HA 0.854 5.192 4.340 -0.004 0.000 0.279 559 L C 0.387 177.127 176.870 -0.218 0.000 1.054 559 L CA -0.385 54.370 54.840 -0.143 0.000 0.804 559 L CB 1.797 43.779 42.059 -0.129 0.000 1.200 559 L HN 0.379 nan 8.230 nan 0.000 0.436 560 K N 2.387 122.519 120.400 -0.448 0.000 2.568 560 K HA 0.356 4.674 4.320 -0.004 0.000 0.273 560 K C -2.275 174.383 176.600 0.097 0.000 0.951 560 K CA -0.657 55.479 56.287 -0.253 0.000 0.854 560 K CB 2.066 34.281 32.500 -0.475 0.000 1.424 560 K HN 0.595 nan 8.250 nan 0.000 0.427 561 W N 4.141 125.463 121.300 0.037 0.000 3.118 561 W HA 0.322 4.980 4.660 -0.003 0.000 0.328 561 W C -1.203 175.390 176.519 0.123 0.000 1.239 561 W CA -0.724 56.686 57.345 0.108 0.000 1.176 561 W CB 1.377 30.791 29.460 -0.077 0.000 1.433 561 W HN 0.583 nan 8.180 nan 0.000 0.562 562 Y N 0.321 120.550 120.300 -0.119 0.000 2.304 562 Y HA 0.556 5.104 4.550 -0.003 0.000 0.327 562 Y C 0.964 177.100 175.900 0.393 0.000 1.209 562 Y CA -0.280 57.831 58.100 0.019 0.000 1.299 562 Y CB 0.275 38.606 38.460 -0.215 0.000 1.249 562 Y HN 0.437 nan 8.280 nan 0.000 0.519 563 G N 1.676 110.762 108.800 0.476 0.000 2.880 563 G HA2 0.096 4.054 3.960 -0.004 0.000 0.209 563 G HA3 0.096 4.054 3.960 -0.004 0.000 0.209 563 G C -0.483 174.761 174.900 0.573 0.000 1.157 563 G CA -0.034 45.438 45.100 0.619 0.000 0.779 563 G HN 0.533 nan 8.290 nan 0.000 0.539 564 L N 2.285 123.782 121.223 0.456 0.000 2.295 564 L HA 0.502 4.840 4.340 -0.004 0.000 0.281 564 L C -2.399 174.545 176.870 0.124 0.000 1.018 564 L CA -2.590 52.388 54.840 0.230 0.000 0.841 564 L CB 1.963 44.094 42.059 0.120 0.000 1.218 564 L HN -0.202 nan 8.230 nan 0.000 0.424 565 P HA 0.384 nan 4.420 nan 0.000 0.292 565 P C -1.464 175.719 177.300 -0.195 0.000 1.326 565 P CA -0.381 62.541 63.100 -0.297 0.000 0.787 565 P CB 1.559 32.711 31.700 -0.912 0.000 0.903 566 A N 4.455 127.156 122.820 -0.198 0.000 2.466 566 A HA 0.423 4.741 4.320 -0.004 0.000 0.291 566 A C -0.315 177.032 177.584 -0.395 0.000 1.234 566 A CA -0.662 51.207 52.037 -0.281 0.000 0.752 566 A CB 0.832 19.662 19.000 -0.284 0.000 1.153 566 A HN 0.304 nan 8.150 nan 0.000 0.458 567 V N 2.901 122.440 119.914 -0.626 0.000 2.521 567 V HA 0.302 4.420 4.120 -0.004 0.000 0.286 567 V C 1.129 176.759 176.094 -0.773 0.000 1.034 567 V CA 1.106 62.968 62.300 -0.730 0.000 1.045 567 V CB 1.090 32.314 31.823 -0.999 0.000 0.974 567 V HN 1.118 nan 8.190 nan 0.000 0.480 568 S N 1.749 117.191 115.700 -0.429 0.000 2.952 568 S HA 0.115 4.583 4.470 -0.004 0.000 0.251 568 S C 0.565 175.078 174.600 -0.145 0.000 1.021 568 S CA -0.034 57.998 58.200 -0.280 0.000 1.067 568 S CB -0.519 62.562 63.200 -0.198 0.000 1.002 568 S HN 0.920 nan 8.310 nan 0.000 0.574 569 N N 0.271 118.880 118.700 -0.151 0.000 2.177 569 N HA 0.313 5.051 4.740 -0.004 0.000 0.218 569 N C 0.189 175.674 175.510 -0.041 0.000 1.182 569 N CA -0.585 52.421 53.050 -0.074 0.000 0.882 569 N CB 0.206 38.650 38.487 -0.072 0.000 1.052 569 N HN 0.263 nan 8.380 nan 0.000 0.519 570 M N 1.247 120.824 119.600 -0.039 0.000 2.368 570 M HA 0.345 4.822 4.480 -0.004 0.000 0.311 570 M C -0.618 175.757 176.300 0.125 0.000 1.168 570 M CA -0.734 54.584 55.300 0.030 0.000 1.044 570 M CB 2.100 34.750 32.600 0.083 0.000 1.506 570 M HN 0.114 nan 8.290 nan 0.000 0.475 571 L N 2.331 123.627 121.223 0.122 0.000 2.322 571 L HA 0.553 4.891 4.340 -0.004 0.000 0.281 571 L C -1.495 175.446 176.870 0.117 0.000 1.014 571 L CA -0.949 53.964 54.840 0.121 0.000 0.815 571 L CB 1.436 43.532 42.059 0.061 0.000 1.247 571 L HN 0.563 nan 8.230 nan 0.000 0.421 572 L N 4.753 126.035 121.223 0.100 0.000 2.287 572 L HA 0.492 4.830 4.340 -0.004 0.000 0.287 572 L C -0.612 176.249 176.870 -0.014 0.000 1.022 572 L CA 0.189 54.960 54.840 -0.116 0.000 0.814 572 L CB 1.464 43.413 42.059 -0.185 0.000 1.217 572 L HN 0.713 nan 8.230 nan 0.000 0.420 573 E N 5.536 125.663 120.200 -0.120 0.000 2.158 573 E HA 0.635 4.983 4.350 -0.004 0.000 0.271 573 E C -1.526 174.993 176.600 -0.134 0.000 0.911 573 E CA -0.542 55.812 56.400 -0.077 0.000 0.767 573 E CB 1.166 30.823 29.700 -0.071 0.000 1.120 573 E HN 0.718 nan 8.360 nan 0.000 0.405 574 I N 3.190 123.680 120.570 -0.134 0.000 2.571 574 I HA 0.322 4.490 4.170 -0.004 0.000 0.289 574 I C 0.740 176.638 176.117 -0.364 0.000 1.115 574 I CA -0.755 60.330 61.300 -0.359 0.000 1.045 574 I CB 2.156 39.877 38.000 -0.466 0.000 1.238 574 I HN 0.865 nan 8.210 nan 0.000 0.424 575 G N 3.845 112.412 108.800 -0.389 0.000 2.269 575 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.277 575 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.277 575 G C 1.050 176.028 174.900 0.129 0.000 1.008 575 G CA 0.878 45.988 45.100 0.016 0.000 0.774 575 G HN 1.730 nan 8.290 nan 0.000 0.511 576 G N -1.885 106.925 108.800 0.018 0.000 2.234 576 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.235 576 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.235 576 G C 0.493 175.367 174.900 -0.043 0.000 0.997 576 G CA 0.313 45.430 45.100 0.029 0.000 0.623 576 G HN 1.271 nan 8.290 nan 0.000 0.514 577 L N 1.236 122.381 121.223 -0.129 0.000 2.380 577 L HA 0.465 4.803 4.340 -0.004 0.000 0.273 577 L C 0.369 176.998 176.870 -0.402 0.000 1.138 577 L CA -0.081 54.551 54.840 -0.346 0.000 0.832 577 L CB 0.741 42.480 42.059 -0.532 0.000 1.124 577 L HN 0.201 nan 8.230 nan 0.000 0.454 578 E N 3.311 123.226 120.200 -0.474 0.000 2.129 578 E HA 0.327 4.675 4.350 -0.004 0.000 0.268 578 E C -1.363 174.954 176.600 -0.472 0.000 0.900 578 E CA -0.350 55.852 56.400 -0.331 0.000 0.755 578 E CB 1.325 30.929 29.700 -0.161 0.000 1.117 578 E HN 0.303 nan 8.360 nan 0.000 0.410 579 F N 1.887 121.806 119.950 -0.052 0.000 2.291 579 F HA 0.090 4.614 4.527 -0.004 0.000 0.368 579 F C 1.397 177.221 175.800 0.040 0.000 1.085 579 F CA -0.554 57.436 58.000 -0.017 0.000 1.165 579 F CB 1.001 39.967 39.000 -0.057 0.000 1.429 579 F HN 0.391 nan 8.300 nan 0.000 0.503 580 S N 0.983 116.787 115.700 0.173 0.000 2.603 580 S HA 0.309 4.776 4.470 -0.004 0.000 0.229 580 S C 0.683 175.402 174.600 0.198 0.000 0.972 580 S CA 0.182 58.475 58.200 0.154 0.000 0.935 580 S CB -0.041 63.230 63.200 0.118 0.000 0.769 580 S HN 0.498 nan 8.310 nan 0.000 0.536 581 A N 0.926 123.913 122.820 0.278 0.000 2.651 581 A HA 0.561 4.879 4.320 -0.004 0.000 0.290 581 A C -0.198 177.616 177.584 0.383 0.000 1.185 581 A CA -0.663 51.570 52.037 0.327 0.000 0.746 581 A CB 0.072 19.292 19.000 0.366 0.000 1.213 581 A HN 0.980 nan 8.150 nan 0.000 0.429 582 C N 0.671 120.136 119.300 0.276 0.000 3.327 582 C HA 0.492 4.950 4.460 -0.004 0.000 0.192 582 C C -2.644 172.466 174.990 0.200 0.000 1.603 582 C CA -1.850 57.302 59.018 0.224 0.000 1.222 582 C CB -0.240 27.645 27.740 0.240 0.000 1.981 582 C HN 0.565 nan 8.230 nan 0.000 0.563 583 P HA 0.218 nan 4.420 nan 0.000 0.262 583 P C -0.566 176.745 177.300 0.018 0.000 1.182 583 P CA 1.135 64.177 63.100 -0.096 0.000 0.761 583 P CB 0.365 31.996 31.700 -0.114 0.000 0.795 584 F N 0.053 119.958 119.950 -0.074 0.000 2.603 584 F HA 0.809 5.334 4.527 -0.003 0.000 0.317 584 F C -0.639 175.077 175.800 -0.140 0.000 1.066 584 F CA -1.402 56.552 58.000 -0.077 0.000 0.941 584 F CB 1.520 40.359 39.000 -0.268 0.000 1.291 584 F HN 0.440 nan 8.300 nan 0.000 0.472 585 S N -0.186 115.631 115.700 0.195 0.000 2.565 585 S HA 0.913 5.381 4.470 -0.004 0.000 0.269 585 S C -0.847 173.718 174.600 -0.059 0.000 1.153 585 S CA -0.154 58.081 58.200 0.058 0.000 0.835 585 S CB 1.403 64.677 63.200 0.124 0.000 1.122 585 S HN 1.606 nan 8.310 nan 0.000 0.462 586 G N -0.012 108.721 108.800 -0.112 0.000 3.418 586 G HA2 0.730 4.688 3.960 -0.004 0.000 0.179 586 G HA3 0.730 4.688 3.960 -0.004 0.000 0.179 586 G C -1.524 173.421 174.900 0.075 0.000 1.212 586 G CA -0.152 44.839 45.100 -0.182 0.000 0.935 586 G HN 1.265 nan 8.290 nan 0.000 0.716 587 W N -1.463 119.830 121.300 -0.012 0.000 3.083 587 W HA 0.808 5.465 4.660 -0.004 0.000 0.333 587 W C -1.625 174.890 176.519 -0.006 0.000 1.217 587 W CA -2.072 55.276 57.345 0.005 0.000 1.170 587 W CB 0.443 29.948 29.460 0.074 0.000 1.437 587 W HN 0.394 nan 8.180 nan 0.000 0.557 588 Y N 2.646 123.133 120.300 0.312 0.000 2.457 588 Y HA 0.249 4.797 4.550 -0.004 0.000 0.341 588 Y C 0.778 176.732 175.900 0.091 0.000 1.240 588 Y CA -0.486 57.679 58.100 0.108 0.000 1.437 588 Y CB 0.957 39.391 38.460 -0.044 0.000 1.328 588 Y HN 0.469 nan 8.280 nan 0.000 0.588 589 M N 2.197 121.944 119.600 0.245 0.000 2.227 589 M HA 0.379 4.857 4.480 -0.004 0.000 0.335 589 M C 1.101 177.392 176.300 -0.016 0.000 1.053 589 M CA -0.180 55.185 55.300 0.108 0.000 0.973 589 M CB 1.421 34.062 32.600 0.067 0.000 1.623 589 M HN 0.832 nan 8.290 nan 0.000 0.434 590 G N 1.778 110.528 108.800 -0.084 0.000 2.597 590 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.222 590 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.222 590 G C 1.134 175.892 174.900 -0.236 0.000 1.135 590 G CA 1.964 46.941 45.100 -0.204 0.000 0.759 590 G HN 0.887 nan 8.290 nan 0.000 0.595 591 T N -0.606 113.858 114.554 -0.151 0.000 2.833 591 T HA -0.064 4.284 4.350 -0.004 0.000 0.269 591 T C 1.949 176.497 174.700 -0.254 0.000 1.054 591 T CA 1.651 63.622 62.100 -0.215 0.000 1.135 591 T CB -0.347 68.372 68.868 -0.248 0.000 0.869 591 T HN 0.575 nan 8.240 nan 0.000 0.466 592 E N 1.105 121.175 120.200 -0.217 0.000 2.097 592 E HA -0.092 4.256 4.350 -0.004 0.000 0.196 592 E C 2.119 178.455 176.600 -0.439 0.000 1.000 592 E CA 1.536 57.814 56.400 -0.203 0.000 0.804 592 E CB -0.394 29.326 29.700 0.034 0.000 0.740 592 E HN 0.589 nan 8.360 nan 0.000 0.454 593 I N 0.526 120.665 120.570 -0.718 0.000 2.270 593 I HA -0.065 4.103 4.170 -0.004 0.000 0.239 593 I C 2.667 178.240 176.117 -0.906 0.000 1.080 593 I CA 0.960 61.561 61.300 -1.165 0.000 1.383 593 I CB -0.619 36.515 38.000 -1.444 0.000 1.097 593 I HN 0.107 nan 8.210 nan 0.000 0.420 594 G N 0.569 109.046 108.800 -0.538 0.000 2.442 594 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.219 594 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.219 594 G C 1.559 176.389 174.900 -0.116 0.000 1.141 594 G CA 1.281 46.257 45.100 -0.206 0.000 0.763 594 G HN 0.245 nan 8.290 nan 0.000 0.554 595 V N 0.112 119.909 119.914 -0.195 0.000 2.484 595 V HA 0.082 4.200 4.120 -0.004 0.000 0.236 595 V C 2.768 178.785 176.094 -0.130 0.000 1.062 595 V CA 0.880 63.096 62.300 -0.140 0.000 1.081 595 V CB -0.322 31.396 31.823 -0.176 0.000 0.751 595 V HN 0.108 nan 8.190 nan 0.000 0.484 596 R N 0.850 121.242 120.500 -0.181 0.000 2.055 596 R HA -0.056 4.282 4.340 -0.004 0.000 0.228 596 R C 1.948 178.183 176.300 -0.109 0.000 1.143 596 R CA 1.607 57.625 56.100 -0.136 0.000 0.945 596 R CB -1.153 29.061 30.300 -0.144 0.000 0.841 596 R HN 0.497 nan 8.270 nan 0.000 0.429 597 D N 0.118 120.363 120.400 -0.258 0.000 2.117 597 D HA -0.149 4.489 4.640 -0.004 0.000 0.197 597 D C 2.102 178.383 176.300 -0.031 0.000 0.987 597 D CA 1.320 55.160 54.000 -0.266 0.000 0.829 597 D CB -0.242 40.003 40.800 -0.925 0.000 0.961 597 D HN 0.370 nan 8.370 nan 0.000 0.460 598 Y N -0.173 120.016 120.300 -0.185 0.000 2.347 598 Y HA -0.038 4.509 4.550 -0.004 0.000 0.294 598 Y C 2.529 178.464 175.900 0.058 0.000 1.117 598 Y CA 0.174 58.249 58.100 -0.041 0.000 1.184 598 Y CB 0.276 38.675 38.460 -0.101 0.000 1.047 598 Y HN 0.019 nan 8.280 nan 0.000 0.546 599 C N -0.757 118.644 119.300 0.168 0.000 2.674 599 C HA 0.103 4.561 4.460 -0.004 0.000 0.276 599 C C 0.281 175.314 174.990 0.072 0.000 1.300 599 C CA -0.667 58.417 59.018 0.110 0.000 1.732 599 C CB -0.825 26.950 27.740 0.059 0.000 2.076 599 C HN 0.277 nan 8.230 nan 0.000 0.548 600 D N 1.883 122.316 120.400 0.055 0.000 2.525 600 D HA -0.007 4.631 4.640 -0.004 0.000 0.235 600 D C 0.798 177.135 176.300 0.061 0.000 1.137 600 D CA 0.588 54.610 54.000 0.037 0.000 0.868 600 D CB 0.336 41.154 40.800 0.030 0.000 1.180 600 D HN 0.254 nan 8.370 nan 0.000 0.465 601 N N 0.120 118.846 118.700 0.043 0.000 2.223 601 N HA -0.123 4.615 4.740 -0.004 0.000 0.185 601 N C 1.229 176.768 175.510 0.048 0.000 1.016 601 N CA 0.853 53.933 53.050 0.050 0.000 0.863 601 N CB 0.122 38.633 38.487 0.039 0.000 0.983 601 N HN 0.146 nan 8.380 nan 0.000 0.429 602 S N -0.123 115.603 115.700 0.042 0.000 2.562 602 S HA 0.160 4.628 4.470 -0.004 0.000 0.221 602 S C 1.046 175.673 174.600 0.045 0.000 0.975 602 S CA 0.298 58.521 58.200 0.039 0.000 0.918 602 S CB 0.319 63.541 63.200 0.036 0.000 0.772 602 S HN 0.191 nan 8.310 nan 0.000 0.531 603 R N 0.029 120.572 120.500 0.073 0.000 2.138 603 R HA 0.329 4.666 4.340 -0.004 0.000 0.129 603 R C 1.062 177.416 176.300 0.091 0.000 1.410 603 R CA -0.275 55.893 56.100 0.113 0.000 1.523 603 R CB -1.128 29.287 30.300 0.192 0.000 1.468 603 R HN 0.189 nan 8.270 nan 0.000 0.550 604 Y N 1.396 121.795 120.300 0.164 0.000 2.421 604 Y HA -0.113 4.435 4.550 -0.003 0.000 0.292 604 Y C 0.682 176.653 175.900 0.119 0.000 1.136 604 Y CA 1.018 59.218 58.100 0.168 0.000 1.255 604 Y CB -0.396 38.229 38.460 0.275 0.000 0.991 604 Y HN 0.478 nan 8.280 nan 0.000 0.552 605 N N 0.775 119.614 118.700 0.232 0.000 2.689 605 N HA -0.236 4.502 4.740 -0.004 0.000 0.263 605 N C 0.335 175.943 175.510 0.163 0.000 0.987 605 N CA 0.805 53.951 53.050 0.160 0.000 0.782 605 N CB -1.291 37.260 38.487 0.108 0.000 0.903 605 N HN 0.659 nan 8.380 nan 0.000 0.547 606 I N -2.840 117.837 120.570 0.178 0.000 3.812 606 I HA 0.097 4.265 4.170 -0.004 0.000 0.320 606 I C 1.469 177.671 176.117 0.142 0.000 1.276 606 I CA -0.341 61.039 61.300 0.134 0.000 1.164 606 I CB -0.088 37.950 38.000 0.063 0.000 1.009 606 I HN 0.192 nan 8.210 nan 0.000 0.431 607 L N 1.227 122.551 121.223 0.168 0.000 2.012 607 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 607 L C 2.638 179.698 176.870 0.317 0.000 1.073 607 L CA 1.906 56.878 54.840 0.220 0.000 0.748 607 L CB -0.532 41.626 42.059 0.164 0.000 0.891 607 L HN 0.367 nan 8.230 nan 0.000 0.431 608 E N -0.070 120.302 120.200 0.288 0.000 2.033 608 E HA -0.326 4.022 4.350 -0.004 0.000 0.199 608 E C 2.024 178.692 176.600 0.112 0.000 1.011 608 E CA 1.686 58.218 56.400 0.220 0.000 0.815 608 E CB -0.245 29.540 29.700 0.142 0.000 0.755 608 E HN 0.476 nan 8.360 nan 0.000 0.451 609 E N 0.893 121.149 120.200 0.093 0.000 2.118 609 E HA -0.191 4.156 4.350 -0.004 0.000 0.195 609 E C 1.976 178.613 176.600 0.062 0.000 0.992 609 E CA 1.248 57.680 56.400 0.053 0.000 0.804 609 E CB 0.131 29.863 29.700 0.053 0.000 0.741 609 E HN 0.060 nan 8.360 nan 0.000 0.458 610 V N 0.679 120.665 119.914 0.120 0.000 3.217 610 V HA -0.072 4.046 4.120 -0.004 0.000 0.264 610 V C 2.033 178.234 176.094 0.178 0.000 1.135 610 V CA 1.121 63.532 62.300 0.184 0.000 1.142 610 V CB -0.097 31.868 31.823 0.236 0.000 0.754 610 V HN 0.419 nan 8.190 nan 0.000 0.484 611 A N 0.426 123.336 122.820 0.150 0.000 1.855 611 A HA -0.141 4.176 4.320 -0.004 0.000 0.213 611 A C 2.287 179.829 177.584 -0.069 0.000 1.195 611 A CA 1.664 53.771 52.037 0.117 0.000 0.610 611 A CB -0.361 18.706 19.000 0.111 0.000 0.837 611 A HN 0.455 nan 8.150 nan 0.000 0.444 612 K N -0.203 120.125 120.400 -0.119 0.000 2.057 612 K HA -0.173 4.145 4.320 -0.004 0.000 0.207 612 K C 1.925 178.378 176.600 -0.245 0.000 1.049 612 K CA 1.462 57.645 56.287 -0.174 0.000 0.931 612 K CB -0.099 32.314 32.500 -0.146 0.000 0.714 612 K HN 0.182 nan 8.250 nan 0.000 0.440 613 K N 0.406 120.634 120.400 -0.286 0.000 2.074 613 K HA -0.154 4.164 4.320 -0.004 0.000 0.209 613 K C 1.983 178.072 176.600 -0.852 0.000 1.048 613 K CA 1.801 57.748 56.287 -0.566 0.000 0.926 613 K CB -0.182 31.940 32.500 -0.629 0.000 0.713 613 K HN 0.369 nan 8.250 nan 0.000 0.444 614 M N 0.156 119.378 119.600 -0.630 0.000 2.562 614 M HA -0.073 4.405 4.480 -0.004 0.000 0.257 614 M C -0.604 175.499 176.300 -0.328 0.000 1.099 614 M CA 0.626 55.623 55.300 -0.506 0.000 1.099 614 M CB -0.111 32.397 32.600 -0.155 0.000 1.427 614 M HN 0.071 nan 8.290 nan 0.000 0.489 615 D N 0.723 120.956 120.400 -0.278 0.000 2.907 615 D HA -0.126 4.512 4.640 -0.004 0.000 0.226 615 D C -0.700 175.515 176.300 -0.141 0.000 1.141 615 D CA 0.469 54.346 54.000 -0.204 0.000 0.779 615 D CB -1.540 39.138 40.800 -0.203 0.000 1.095 615 D HN 0.308 nan 8.370 nan 0.000 0.430 616 L N 0.277 121.435 121.223 -0.107 0.000 2.439 616 L HA 0.174 4.512 4.340 -0.004 0.000 0.269 616 L C 0.982 177.793 176.870 -0.098 0.000 1.179 616 L CA -0.101 54.720 54.840 -0.032 0.000 0.828 616 L CB 0.401 42.524 42.059 0.107 0.000 1.106 616 L HN -0.005 nan 8.230 nan 0.000 0.467 617 D N 3.273 123.647 120.400 -0.042 0.000 2.346 617 D HA 0.075 4.712 4.640 -0.004 0.000 0.267 617 D C 0.131 176.316 176.300 -0.193 0.000 1.320 617 D CA 0.518 54.470 54.000 -0.080 0.000 0.951 617 D CB 0.368 41.166 40.800 -0.003 0.000 1.079 617 D HN 0.292 nan 8.370 nan 0.000 0.509 618 M N 3.531 122.898 119.600 -0.388 0.000 3.123 618 M HA 0.230 4.708 4.480 -0.004 0.000 0.283 618 M C 1.130 177.226 176.300 -0.339 0.000 1.191 618 M CA -0.216 54.660 55.300 -0.708 0.000 1.012 618 M CB 0.528 32.549 32.600 -0.966 0.000 1.247 618 M HN 0.262 nan 8.290 nan 0.000 0.542 619 R N 0.502 120.911 120.500 -0.151 0.000 2.105 619 R HA 0.221 4.559 4.340 -0.004 0.000 0.214 619 R C 0.183 176.487 176.300 0.007 0.000 1.091 619 R CA 0.737 56.798 56.100 -0.066 0.000 1.007 619 R CB 0.579 30.857 30.300 -0.038 0.000 0.912 619 R HN 0.239 nan 8.270 nan 0.000 0.450 620 K N -0.483 119.962 120.400 0.074 0.000 2.542 620 K HA 0.131 4.449 4.320 -0.004 0.000 0.259 620 K C 0.241 176.998 176.600 0.262 0.000 0.932 620 K CA -0.199 56.172 56.287 0.139 0.000 0.820 620 K CB 2.165 34.717 32.500 0.087 0.000 1.345 620 K HN -0.048 nan 8.250 nan 0.000 0.432 621 T N -2.214 112.502 114.554 0.269 0.000 2.897 621 T HA -0.185 4.163 4.350 -0.004 0.000 0.271 621 T C 1.801 176.572 174.700 0.118 0.000 1.084 621 T CA 1.739 63.969 62.100 0.217 0.000 1.123 621 T CB -0.090 68.828 68.868 0.083 0.000 0.865 621 T HN 0.471 nan 8.240 nan 0.000 0.496 622 S N 1.938 117.703 115.700 0.108 0.000 2.440 622 S HA -0.154 4.314 4.470 -0.004 0.000 0.238 622 S C 2.189 176.839 174.600 0.085 0.000 1.010 622 S CA 1.450 59.693 58.200 0.071 0.000 0.972 622 S CB -0.820 62.415 63.200 0.059 0.000 0.774 622 S HN 0.852 nan 8.310 nan 0.000 0.501 623 S N 1.069 116.857 115.700 0.147 0.000 2.515 623 S HA 0.150 4.618 4.470 -0.004 0.000 0.231 623 S C 0.949 175.634 174.600 0.142 0.000 0.987 623 S CA 0.557 58.851 58.200 0.157 0.000 0.936 623 S CB -0.832 62.498 63.200 0.216 0.000 0.766 623 S HN 0.623 nan 8.310 nan 0.000 0.528 624 L N 0.880 122.152 121.223 0.082 0.000 3.737 624 L HA -0.180 4.158 4.340 -0.004 0.000 0.418 624 L C 1.662 178.516 176.870 -0.028 0.000 1.216 624 L CA 0.620 55.434 54.840 -0.043 0.000 0.915 624 L CB -2.370 39.681 42.059 -0.015 0.000 1.834 624 L HN 0.712 nan 8.230 nan 0.000 0.943 625 W N -0.093 121.222 121.300 0.026 0.000 2.358 625 W HA -0.152 4.506 4.660 -0.004 0.000 0.303 625 W C 1.790 178.336 176.519 0.046 0.000 1.208 625 W CA 1.363 58.727 57.345 0.031 0.000 1.274 625 W CB -0.840 28.631 29.460 0.018 0.000 1.138 625 W HN 0.273 nan 8.180 nan 0.000 0.515 626 K N 1.098 120.931 120.400 -0.944 0.000 2.020 626 K HA -0.206 4.112 4.320 -0.004 0.000 0.212 626 K C 1.541 177.969 176.600 -0.286 0.000 1.050 626 K CA 2.549 58.357 56.287 -0.799 0.000 0.929 626 K CB -0.532 31.355 32.500 -1.021 0.000 0.714 626 K HN 0.063 nan 8.250 nan 0.000 0.443 627 D N 0.518 120.779 120.400 -0.232 0.000 2.123 627 D HA -0.164 4.474 4.640 -0.004 0.000 0.196 627 D C 2.069 178.362 176.300 -0.010 0.000 0.992 627 D CA 1.150 55.090 54.000 -0.100 0.000 0.833 627 D CB 0.022 40.774 40.800 -0.080 0.000 0.954 627 D HN 0.228 nan 8.370 nan 0.000 0.455 628 Q N -0.142 119.678 119.800 0.034 0.000 2.046 628 Q HA -0.071 4.267 4.340 -0.004 0.000 0.200 628 Q C 2.302 178.402 176.000 0.167 0.000 0.975 628 Q CA 1.225 57.096 55.803 0.113 0.000 0.836 628 Q CB -0.141 28.684 28.738 0.146 0.000 0.896 628 Q HN 0.299 nan 8.270 nan 0.000 0.428 629 A N 0.853 123.783 122.820 0.183 0.000 1.978 629 A HA -0.188 4.130 4.320 -0.004 0.000 0.220 629 A C 2.003 179.710 177.584 0.206 0.000 1.170 629 A CA 0.970 53.157 52.037 0.251 0.000 0.636 629 A CB -0.697 18.464 19.000 0.268 0.000 0.810 629 A HN 0.387 nan 8.150 nan 0.000 0.448 630 L N -0.441 120.846 121.223 0.107 0.000 2.017 630 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 630 L C 2.540 179.457 176.870 0.079 0.000 1.073 630 L CA 1.548 56.429 54.840 0.068 0.000 0.745 630 L CB -0.303 41.751 42.059 -0.008 0.000 0.894 630 L HN 0.296 nan 8.230 nan 0.000 0.432 631 V N -0.352 119.612 119.914 0.084 0.000 2.295 631 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 631 V C 2.519 178.672 176.094 0.098 0.000 1.049 631 V CA 1.578 63.927 62.300 0.082 0.000 1.024 631 V CB -0.526 31.350 31.823 0.089 0.000 0.648 631 V HN 0.442 nan 8.190 nan 0.000 0.447 632 E N 0.138 120.444 120.200 0.177 0.000 2.051 632 E HA -0.177 4.171 4.350 -0.004 0.000 0.192 632 E C 2.175 178.826 176.600 0.086 0.000 0.991 632 E CA 1.416 57.948 56.400 0.220 0.000 0.799 632 E CB -0.416 29.541 29.700 0.428 0.000 0.748 632 E HN 0.570 nan 8.360 nan 0.000 0.449 633 I N 1.321 122.009 120.570 0.197 0.000 2.194 633 I HA -0.320 3.848 4.170 -0.004 0.000 0.246 633 I C 1.683 177.826 176.117 0.043 0.000 1.093 633 I CA 1.319 62.746 61.300 0.212 0.000 1.355 633 I CB -0.357 37.823 38.000 0.300 0.000 1.046 633 I HN 0.065 nan 8.210 nan 0.000 0.413 634 N N 0.509 119.218 118.700 0.015 0.000 2.409 634 N HA 0.010 4.747 4.740 -0.004 0.000 0.179 634 N C 1.791 177.251 175.510 -0.083 0.000 1.032 634 N CA 0.762 53.792 53.050 -0.033 0.000 0.898 634 N CB -0.007 38.474 38.487 -0.010 0.000 0.971 634 N HN 0.314 nan 8.380 nan 0.000 0.441 635 I N 0.129 120.615 120.570 -0.140 0.000 2.286 635 I HA -0.166 4.002 4.170 -0.004 0.000 0.245 635 I C 2.210 178.114 176.117 -0.356 0.000 1.104 635 I CA 0.638 61.793 61.300 -0.242 0.000 1.397 635 I CB -0.279 37.522 38.000 -0.331 0.000 1.072 635 I HN 0.137 nan 8.210 nan 0.000 0.417 636 A N 0.727 123.243 122.820 -0.508 0.000 1.858 636 A HA -0.162 4.156 4.320 -0.004 0.000 0.216 636 A C 2.438 179.942 177.584 -0.133 0.000 1.190 636 A CA 1.711 53.447 52.037 -0.502 0.000 0.617 636 A CB -1.073 17.366 19.000 -0.934 0.000 0.827 636 A HN 0.196 nan 8.150 nan 0.000 0.443 637 V N 0.243 120.114 119.914 -0.071 0.000 2.278 637 V HA -0.327 3.791 4.120 -0.004 0.000 0.251 637 V C 2.612 178.709 176.094 0.006 0.000 1.062 637 V CA 2.297 64.604 62.300 0.011 0.000 1.038 637 V CB -0.786 30.977 31.823 -0.099 0.000 0.646 637 V HN 0.576 nan 8.190 nan 0.000 0.447 638 L N -1.672 119.518 121.223 -0.056 0.000 2.093 638 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 638 L C 2.469 179.364 176.870 0.041 0.000 1.085 638 L CA 1.874 56.696 54.840 -0.031 0.000 0.755 638 L CB -0.695 41.337 42.059 -0.046 0.000 0.904 638 L HN 0.444 nan 8.230 nan 0.000 0.435 639 Y N 0.647 120.880 120.300 -0.112 0.000 2.145 639 Y HA -0.251 4.297 4.550 -0.004 0.000 0.286 639 Y C 2.760 178.632 175.900 -0.046 0.000 1.145 639 Y CA 1.630 59.658 58.100 -0.121 0.000 1.148 639 Y CB -0.352 37.961 38.460 -0.244 0.000 0.981 639 Y HN 0.044 nan 8.280 nan 0.000 0.507 640 S N 0.338 115.970 115.700 -0.112 0.000 2.353 640 S HA -0.191 4.277 4.470 -0.004 0.000 0.222 640 S C 1.817 176.368 174.600 -0.082 0.000 1.035 640 S CA 1.684 59.800 58.200 -0.139 0.000 1.025 640 S CB -0.851 62.385 63.200 0.061 0.000 0.902 640 S HN 0.451 nan 8.310 nan 0.000 0.440 641 F N 1.967 121.843 119.950 -0.124 0.000 2.126 641 F HA -0.129 4.396 4.527 -0.004 0.000 0.299 641 F C 2.659 178.389 175.800 -0.116 0.000 1.096 641 F CA 1.220 59.171 58.000 -0.081 0.000 1.255 641 F CB -0.671 38.310 39.000 -0.032 0.000 0.997 641 F HN 0.253 nan 8.300 nan 0.000 0.479 642 Q N -0.960 118.864 119.800 0.041 0.000 2.224 642 Q HA -0.117 4.221 4.340 -0.004 0.000 0.203 642 Q C 2.280 178.196 176.000 -0.139 0.000 0.970 642 Q CA 1.453 57.228 55.803 -0.046 0.000 0.865 642 Q CB -0.235 28.479 28.738 -0.041 0.000 0.922 642 Q HN 0.298 nan 8.270 nan 0.000 0.445 643 S N 1.103 116.646 115.700 -0.261 0.000 2.362 643 S HA -0.086 4.382 4.470 -0.004 0.000 0.221 643 S C 1.060 175.545 174.600 -0.192 0.000 1.032 643 S CA 0.963 58.985 58.200 -0.296 0.000 0.973 643 S CB -0.065 62.834 63.200 -0.503 0.000 0.849 643 S HN 0.308 nan 8.310 nan 0.000 0.465 644 D N 1.213 121.498 120.400 -0.192 0.000 2.371 644 D HA 0.068 4.706 4.640 -0.004 0.000 0.234 644 D C 0.209 176.429 176.300 -0.134 0.000 1.049 644 D CA 0.287 54.188 54.000 -0.165 0.000 0.907 644 D CB -0.086 40.585 40.800 -0.214 0.000 0.891 644 D HN 0.073 nan 8.370 nan 0.000 0.531 645 K N -0.616 119.717 120.400 -0.111 0.000 3.069 645 K HA -0.152 4.166 4.320 -0.004 0.000 0.267 645 K C -0.634 175.923 176.600 -0.073 0.000 1.082 645 K CA 0.234 56.472 56.287 -0.083 0.000 0.782 645 K CB -2.078 30.375 32.500 -0.078 0.000 1.230 645 K HN 0.111 nan 8.250 nan 0.000 0.488 646 V N 1.424 121.300 119.914 -0.064 0.000 2.407 646 V HA 0.128 4.246 4.120 -0.004 0.000 0.278 646 V C 1.023 177.184 176.094 0.112 0.000 1.037 646 V CA -0.562 61.728 62.300 -0.017 0.000 0.900 646 V CB 1.711 33.442 31.823 -0.153 0.000 0.983 646 V HN 0.203 nan 8.190 nan 0.000 0.459 647 T N 6.591 121.166 114.554 0.035 0.000 2.891 647 T HA 0.307 4.655 4.350 -0.004 0.000 0.296 647 T C -0.212 174.544 174.700 0.093 0.000 1.025 647 T CA 1.096 63.150 62.100 -0.077 0.000 1.149 647 T CB -0.103 68.573 68.868 -0.319 0.000 1.007 647 T HN 0.570 nan 8.240 nan 0.000 0.528 648 I N 2.178 122.748 120.570 0.000 0.000 2.947 648 I HA 0.583 4.751 4.170 -0.004 0.000 0.301 648 I C -1.661 174.496 176.117 0.067 0.000 1.453 648 I CA -0.899 60.453 61.300 0.086 0.000 0.984 648 I CB 1.972 39.969 38.000 -0.006 0.000 1.333 648 I HN 0.425 nan 8.210 nan 0.000 0.475 649 V N 4.179 124.177 119.914 0.140 0.000 2.686 649 V HA 0.433 4.551 4.120 -0.004 0.000 0.306 649 V C -1.412 174.716 176.094 0.057 0.000 1.065 649 V CA -0.349 62.029 62.300 0.130 0.000 0.894 649 V CB 2.280 34.268 31.823 0.275 0.000 1.004 649 V HN 0.847 nan 8.190 nan 0.000 0.424 650 D N 4.095 124.497 120.400 0.003 0.000 2.339 650 D HA 0.193 4.831 4.640 -0.004 0.000 0.245 650 D C 1.336 177.562 176.300 -0.123 0.000 1.115 650 D CA 0.060 54.010 54.000 -0.083 0.000 0.917 650 D CB 0.547 41.263 40.800 -0.140 0.000 1.192 650 D HN 0.744 nan 8.370 nan 0.000 0.428 651 H N 0.717 119.686 119.070 -0.168 0.000 2.489 651 H HA -0.181 4.373 4.556 -0.004 0.000 0.295 651 H C 0.754 175.953 175.328 -0.215 0.000 1.082 651 H CA 1.304 57.221 56.048 -0.219 0.000 1.295 651 H CB -0.479 29.099 29.762 -0.306 0.000 1.380 651 H HN 0.542 nan 8.280 nan 0.000 0.548 652 H N 1.413 120.328 119.070 -0.259 0.000 2.343 652 H HA -0.037 4.517 4.556 -0.003 0.000 0.303 652 H C 2.580 177.896 175.328 -0.020 0.000 1.068 652 H CA 1.663 57.644 56.048 -0.112 0.000 1.359 652 H CB -0.048 29.612 29.762 -0.169 0.000 1.402 652 H HN 0.526 nan 8.280 nan 0.000 0.515 653 S N 0.997 116.751 115.700 0.090 0.000 2.402 653 S HA -0.020 4.448 4.470 -0.004 0.000 0.229 653 S C 2.418 177.082 174.600 0.107 0.000 1.021 653 S CA 0.729 58.983 58.200 0.090 0.000 0.974 653 S CB -0.357 62.885 63.200 0.071 0.000 0.800 653 S HN 0.434 nan 8.310 nan 0.000 0.484 654 A N 2.688 125.565 122.820 0.095 0.000 1.858 654 A HA -0.070 4.247 4.320 -0.004 0.000 0.216 654 A C 2.606 180.273 177.584 0.139 0.000 1.190 654 A CA 2.330 54.438 52.037 0.117 0.000 0.617 654 A CB -1.786 17.266 19.000 0.087 0.000 0.827 654 A HN 0.730 nan 8.150 nan 0.000 0.443 655 T N -1.745 112.880 114.554 0.118 0.000 2.821 655 T HA -0.163 4.184 4.350 -0.004 0.000 0.267 655 T C 1.702 176.526 174.700 0.206 0.000 1.046 655 T CA 1.710 63.904 62.100 0.157 0.000 1.139 655 T CB -0.347 68.588 68.868 0.113 0.000 0.871 655 T HN 0.506 nan 8.240 nan 0.000 0.454 656 E N 2.481 122.779 120.200 0.164 0.000 2.077 656 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 656 E C 2.345 179.031 176.600 0.144 0.000 0.989 656 E CA 1.833 58.320 56.400 0.145 0.000 0.800 656 E CB -0.601 29.169 29.700 0.116 0.000 0.746 656 E HN 0.722 nan 8.360 nan 0.000 0.452 657 S N -0.642 115.151 115.700 0.156 0.000 2.383 657 S HA -0.150 4.318 4.470 -0.004 0.000 0.227 657 S C 2.040 176.751 174.600 0.185 0.000 1.026 657 S CA 0.842 59.130 58.200 0.148 0.000 0.981 657 S CB -0.803 62.484 63.200 0.144 0.000 0.818 657 S HN 0.388 nan 8.310 nan 0.000 0.472 658 F N 2.549 122.555 119.950 0.093 0.000 2.171 658 F HA 0.020 4.545 4.527 -0.003 0.000 0.300 658 F C 1.988 177.871 175.800 0.138 0.000 1.090 658 F CA 0.940 59.013 58.000 0.121 0.000 1.293 658 F CB -0.301 38.751 39.000 0.086 0.000 1.013 658 F HN 0.126 nan 8.300 nan 0.000 0.486 659 I N 0.629 121.265 120.570 0.110 0.000 2.226 659 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 659 I C 2.444 178.538 176.117 -0.039 0.000 1.100 659 I CA 1.452 62.761 61.300 0.015 0.000 1.374 659 I CB -1.334 36.726 38.000 0.101 0.000 1.057 659 I HN 0.207 nan 8.210 nan 0.000 0.413 660 K N -0.042 120.370 120.400 0.021 0.000 2.097 660 K HA -0.270 4.048 4.320 -0.004 0.000 0.206 660 K C 2.299 178.905 176.600 0.010 0.000 1.049 660 K CA 1.576 57.877 56.287 0.022 0.000 0.933 660 K CB -0.160 32.372 32.500 0.052 0.000 0.717 660 K HN 0.299 nan 8.250 nan 0.000 0.442 661 H N 0.488 119.480 119.070 -0.131 0.000 2.326 661 H HA -0.004 4.550 4.556 -0.003 0.000 0.301 661 H C 1.962 177.155 175.328 -0.225 0.000 1.081 661 H CA 2.060 58.003 56.048 -0.174 0.000 1.334 661 H CB -0.108 29.521 29.762 -0.222 0.000 1.385 661 H HN 0.104 nan 8.280 nan 0.000 0.504 662 M N 0.168 119.478 119.600 -0.484 0.000 2.082 662 M HA -0.199 4.279 4.480 -0.004 0.000 0.258 662 M C 2.114 178.366 176.300 -0.079 0.000 1.069 662 M CA 2.190 57.270 55.300 -0.366 0.000 1.102 662 M CB -0.183 32.247 32.600 -0.283 0.000 1.336 662 M HN 0.466 nan 8.290 nan 0.000 0.404 663 E N -0.002 120.148 120.200 -0.083 0.000 2.077 663 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 663 E C 1.584 178.180 176.600 -0.007 0.000 0.989 663 E CA 1.347 57.735 56.400 -0.021 0.000 0.800 663 E CB -0.367 29.310 29.700 -0.037 0.000 0.746 663 E HN 0.648 nan 8.360 nan 0.000 0.452 664 N N 0.598 119.267 118.700 -0.051 0.000 2.084 664 N HA -0.158 4.580 4.740 -0.004 0.000 0.190 664 N C 1.804 177.270 175.510 -0.075 0.000 1.030 664 N CA 0.793 53.823 53.050 -0.034 0.000 0.849 664 N CB 0.065 38.557 38.487 0.008 0.000 1.012 664 N HN 0.102 nan 8.380 nan 0.000 0.423 665 E N 0.492 120.573 120.200 -0.199 0.000 2.072 665 E HA -0.159 4.189 4.350 -0.004 0.000 0.191 665 E C 1.674 178.139 176.600 -0.224 0.000 0.985 665 E CA 1.018 57.252 56.400 -0.276 0.000 0.801 665 E CB -0.348 29.046 29.700 -0.510 0.000 0.750 665 E HN 0.528 nan 8.360 nan 0.000 0.452 666 Y N 0.863 121.064 120.300 -0.166 0.000 2.224 666 Y HA -0.217 4.331 4.550 -0.004 0.000 0.289 666 Y C 2.706 178.557 175.900 -0.082 0.000 1.146 666 Y CA 1.657 59.694 58.100 -0.106 0.000 1.182 666 Y CB -0.067 38.338 38.460 -0.091 0.000 0.983 666 Y HN -0.034 nan 8.280 nan 0.000 0.524 667 R N 0.408 120.936 120.500 0.047 0.000 2.073 667 R HA -0.117 4.220 4.340 -0.004 0.000 0.229 667 R C 2.281 178.571 176.300 -0.017 0.000 1.120 667 R CA 2.010 58.120 56.100 0.017 0.000 0.967 667 R CB -1.173 29.135 30.300 0.014 0.000 0.862 667 R HN 0.494 nan 8.270 nan 0.000 0.436 668 C N -1.714 117.565 119.300 -0.036 0.000 2.527 668 C HA 0.426 4.884 4.460 -0.004 0.000 0.280 668 C C 2.432 177.384 174.990 -0.063 0.000 1.353 668 C CA 0.079 59.076 59.018 -0.034 0.000 1.749 668 C CB -0.424 27.312 27.740 -0.007 0.000 2.088 668 C HN 0.484 nan 8.230 nan 0.000 0.508 669 R N 0.525 120.956 120.500 -0.115 0.000 2.335 669 R HA 0.318 4.655 4.340 -0.004 0.000 0.210 669 R C 1.586 177.775 176.300 -0.186 0.000 0.892 669 R CA 0.873 56.884 56.100 -0.148 0.000 1.048 669 R CB 0.186 30.367 30.300 -0.199 0.000 1.067 669 R HN 0.719 nan 8.270 nan 0.000 0.524 670 G N -0.310 108.368 108.800 -0.204 0.000 2.132 670 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.234 670 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.234 670 G C 0.122 174.777 174.900 -0.409 0.000 0.989 670 G CA 0.043 45.009 45.100 -0.222 0.000 0.676 670 G HN 0.798 nan 8.290 nan 0.000 0.522 671 G N -2.386 105.998 108.800 -0.694 0.000 2.336 671 G HA2 0.542 4.500 3.960 -0.004 0.000 0.300 671 G HA3 0.542 4.500 3.960 -0.004 0.000 0.300 671 G C -0.840 173.601 174.900 -0.765 0.000 1.375 671 G CA 0.441 44.854 45.100 -1.145 0.000 0.885 671 G HN 1.938 nan 8.290 nan 0.000 0.599 672 C N 2.204 121.171 119.300 -0.555 0.000 2.968 672 C HA 0.659 5.117 4.460 -0.004 0.000 0.389 672 C C -2.573 172.304 174.990 -0.189 0.000 1.068 672 C CA -1.102 57.734 59.018 -0.303 0.000 1.272 672 C CB 0.982 28.532 27.740 -0.317 0.000 1.711 672 C HN 0.719 nan 8.230 nan 0.000 0.501 673 P HA 0.403 nan 4.420 nan 0.000 0.267 673 P C -0.593 176.590 177.300 -0.194 0.000 1.205 673 P CA 0.596 63.278 63.100 -0.697 0.000 0.765 673 P CB 1.162 32.226 31.700 -1.061 0.000 0.828 674 A N 2.554 125.345 122.820 -0.048 0.000 2.488 674 A HA 0.404 4.722 4.320 -0.004 0.000 0.298 674 A C -1.010 176.642 177.584 0.114 0.000 1.044 674 A CA -0.552 51.564 52.037 0.131 0.000 0.693 674 A CB 1.311 20.528 19.000 0.362 0.000 1.272 674 A HN 0.449 nan 8.150 nan 0.000 0.402 675 D N 2.022 122.477 120.400 0.093 0.000 2.485 675 D HA 0.131 4.769 4.640 -0.004 0.000 0.221 675 D C 0.830 177.254 176.300 0.208 0.000 1.112 675 D CA -0.508 53.577 54.000 0.142 0.000 0.911 675 D CB 0.244 41.093 40.800 0.082 0.000 1.019 675 D HN 0.593 nan 8.370 nan 0.000 0.516 676 W N 3.716 125.056 121.300 0.067 0.000 2.290 676 W HA -0.314 4.344 4.660 -0.004 0.000 0.318 676 W C 1.780 178.326 176.519 0.044 0.000 1.248 676 W CA 1.481 58.849 57.345 0.038 0.000 1.263 676 W CB -0.113 29.350 29.460 0.006 0.000 1.147 676 W HN 0.300 nan 8.180 nan 0.000 0.494 677 V N -0.677 119.498 119.914 0.435 0.000 2.546 677 V HA -0.314 3.804 4.120 -0.004 0.000 0.254 677 V C 1.480 177.639 176.094 0.108 0.000 1.076 677 V CA 2.062 64.548 62.300 0.309 0.000 1.087 677 V CB -0.919 31.109 31.823 0.342 0.000 0.674 677 V HN 0.328 nan 8.190 nan 0.000 0.470 678 W N -1.570 119.692 121.300 -0.063 0.000 2.762 678 W HA 0.272 4.929 4.660 -0.004 0.000 0.265 678 W C 2.109 178.499 176.519 -0.214 0.000 1.263 678 W CA -0.153 57.129 57.345 -0.107 0.000 1.411 678 W CB 0.001 29.427 29.460 -0.057 0.000 1.065 678 W HN 0.075 nan 8.180 nan 0.000 0.609 679 I N -0.050 120.456 120.570 -0.107 0.000 2.353 679 I HA -0.069 4.099 4.170 -0.004 0.000 0.248 679 I C 0.656 176.537 176.117 -0.393 0.000 1.119 679 I CA 0.799 61.903 61.300 -0.327 0.000 1.417 679 I CB -1.551 36.180 38.000 -0.449 0.000 1.078 679 I HN -0.413 nan 8.210 nan 0.000 0.421 680 V N 3.935 123.521 119.914 -0.547 0.000 2.521 680 V HA 0.098 4.216 4.120 -0.004 0.000 0.286 680 V C -1.890 173.999 176.094 -0.341 0.000 1.034 680 V CA -1.125 60.847 62.300 -0.547 0.000 1.045 680 V CB 0.106 31.356 31.823 -0.956 0.000 0.974 680 V HN 0.126 nan 8.190 nan 0.000 0.480 681 P HA 0.097 nan 4.420 nan 0.000 0.268 681 P C -1.874 175.281 177.300 -0.242 0.000 1.208 681 P CA -1.013 61.944 63.100 -0.237 0.000 0.777 681 P CB 0.022 31.582 31.700 -0.233 0.000 0.875 682 P HA 0.003 nan 4.420 nan 0.000 0.252 682 P C -0.164 177.010 177.300 -0.209 0.000 1.265 682 P CA 1.011 63.981 63.100 -0.218 0.000 0.775 682 P CB -0.155 31.413 31.700 -0.220 0.000 1.128 683 M N -5.120 114.324 119.600 -0.259 0.000 2.490 683 M HA 0.420 4.898 4.480 -0.004 0.000 0.286 683 M C -0.468 175.682 176.300 -0.249 0.000 1.185 683 M CA -0.547 54.607 55.300 -0.243 0.000 0.912 683 M CB 1.581 34.015 32.600 -0.277 0.000 1.744 683 M HN -0.336 nan 8.290 nan 0.000 0.494 684 S N 0.491 116.108 115.700 -0.139 0.000 3.473 684 S HA -0.194 4.274 4.470 -0.004 0.000 0.339 684 S C 1.148 175.710 174.600 -0.063 0.000 1.148 684 S CA 1.171 59.333 58.200 -0.063 0.000 0.969 684 S CB -1.909 61.315 63.200 0.039 0.000 0.936 684 S HN 1.252 nan 8.310 nan 0.000 0.530 685 G N 1.566 110.310 108.800 -0.093 0.000 2.574 685 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.220 685 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.220 685 G C 1.423 176.235 174.900 -0.147 0.000 1.173 685 G CA 1.576 46.651 45.100 -0.041 0.000 0.772 685 G HN 0.777 nan 8.290 nan 0.000 0.585 686 S N 0.706 116.100 115.700 -0.511 0.000 2.402 686 S HA -0.138 4.330 4.470 -0.004 0.000 0.233 686 S C 2.190 176.683 174.600 -0.177 0.000 1.030 686 S CA 1.495 59.203 58.200 -0.819 0.000 1.003 686 S CB -0.395 62.403 63.200 -0.670 0.000 0.813 686 S HN 0.595 nan 8.310 nan 0.000 0.477 687 I N 0.748 121.310 120.570 -0.012 0.000 3.810 687 I HA 0.260 4.428 4.170 -0.004 0.000 0.322 687 I C 0.309 176.558 176.117 0.220 0.000 1.288 687 I CA -0.259 61.119 61.300 0.129 0.000 1.143 687 I CB -0.558 37.513 38.000 0.119 0.000 1.012 687 I HN 0.169 nan 8.210 nan 0.000 0.423 688 T N -2.593 112.084 114.554 0.206 0.000 2.859 688 T HA 0.475 4.823 4.350 -0.004 0.000 0.281 688 T C -1.991 172.866 174.700 0.262 0.000 1.005 688 T CA -1.939 60.303 62.100 0.238 0.000 1.025 688 T CB 1.968 70.933 68.868 0.161 0.000 0.977 688 T HN -0.192 nan 8.240 nan 0.000 0.458 689 P HA -0.101 nan 4.420 nan 0.000 0.218 689 P C 1.731 179.211 177.300 0.299 0.000 1.146 689 P CA 0.801 64.077 63.100 0.294 0.000 0.813 689 P CB -0.203 31.625 31.700 0.213 0.000 0.778 690 V N -4.506 115.540 119.914 0.220 0.000 2.871 690 V HA -0.135 3.983 4.120 -0.004 0.000 0.256 690 V C 2.031 178.209 176.094 0.139 0.000 1.082 690 V CA 1.001 63.401 62.300 0.168 0.000 1.105 690 V CB -1.906 29.944 31.823 0.045 0.000 0.713 690 V HN -0.031 nan 8.190 nan 0.000 0.473 691 F N 1.970 121.896 119.950 -0.040 0.000 2.171 691 F HA -0.129 4.396 4.527 -0.004 0.000 0.300 691 F C 2.397 178.324 175.800 0.211 0.000 1.090 691 F CA 2.101 60.102 58.000 0.001 0.000 1.293 691 F CB -0.265 38.596 39.000 -0.231 0.000 1.013 691 F HN 0.283 nan 8.300 nan 0.000 0.486 692 H N -0.989 118.432 119.070 0.585 0.000 2.539 692 H HA 0.120 4.674 4.556 -0.003 0.000 0.269 692 H C 0.337 175.917 175.328 0.421 0.000 0.980 692 H CA 0.209 56.552 56.048 0.491 0.000 1.152 692 H CB -0.198 29.825 29.762 0.434 0.000 1.407 692 H HN 0.253 nan 8.280 nan 0.000 0.564 693 Q N 2.136 122.215 119.800 0.465 0.000 2.331 693 Q HA 0.131 4.469 4.340 -0.004 0.000 0.257 693 Q C -0.493 175.736 176.000 0.381 0.000 0.957 693 Q CA -0.322 55.695 55.803 0.356 0.000 0.923 693 Q CB 0.650 29.563 28.738 0.292 0.000 1.212 693 Q HN 0.241 nan 8.270 nan 0.000 0.443 694 E N 3.673 124.030 120.200 0.261 0.000 2.373 694 E HA 0.218 4.566 4.350 -0.004 0.000 0.267 694 E C -0.580 176.146 176.600 0.210 0.000 1.032 694 E CA 0.257 56.776 56.400 0.198 0.000 0.889 694 E CB 0.809 30.601 29.700 0.153 0.000 0.984 694 E HN 0.596 nan 8.360 nan 0.000 0.425 695 M N 2.998 122.736 119.600 0.230 0.000 2.267 695 M HA 0.297 4.775 4.480 -0.004 0.000 0.289 695 M C -0.981 175.441 176.300 0.203 0.000 1.043 695 M CA -0.503 54.949 55.300 0.253 0.000 0.928 695 M CB 1.662 34.472 32.600 0.349 0.000 1.613 695 M HN 0.242 nan 8.290 nan 0.000 0.450 696 L N 2.919 124.275 121.223 0.222 0.000 2.290 696 L HA 0.364 4.702 4.340 -0.004 0.000 0.284 696 L C -0.119 176.873 176.870 0.203 0.000 1.078 696 L CA -0.341 54.646 54.840 0.244 0.000 0.815 696 L CB 0.645 42.905 42.059 0.336 0.000 1.162 696 L HN 0.626 nan 8.230 nan 0.000 0.435 697 N N 3.322 122.133 118.700 0.186 0.000 2.372 697 N HA 0.546 5.284 4.740 -0.004 0.000 0.291 697 N C -1.461 174.166 175.510 0.194 0.000 1.024 697 N CA -0.271 52.815 53.050 0.060 0.000 0.873 697 N CB 0.984 39.515 38.487 0.074 0.000 1.206 697 N HN 0.371 nan 8.380 nan 0.000 0.486 698 Y N -0.227 120.107 120.300 0.057 0.000 2.624 698 Y HA 0.578 5.126 4.550 -0.003 0.000 0.334 698 Y C -0.971 174.948 175.900 0.033 0.000 1.155 698 Y CA -1.290 56.840 58.100 0.050 0.000 1.046 698 Y CB 0.868 39.368 38.460 0.066 0.000 1.316 698 Y HN 0.087 nan 8.280 nan 0.000 0.457 699 R N 2.497 123.111 120.500 0.191 0.000 2.229 699 R HA 0.574 4.912 4.340 -0.004 0.000 0.332 699 R C -1.141 175.234 176.300 0.124 0.000 0.989 699 R CA -0.634 55.525 56.100 0.098 0.000 0.842 699 R CB 0.977 31.322 30.300 0.075 0.000 1.119 699 R HN 0.810 nan 8.270 nan 0.000 0.456 700 L N 0.536 121.808 121.223 0.081 0.000 2.322 700 L HA 0.575 4.913 4.340 -0.004 0.000 0.269 700 L C 0.632 177.531 176.870 0.048 0.000 1.012 700 L CA -0.745 54.144 54.840 0.082 0.000 0.815 700 L CB 2.103 44.206 42.059 0.073 0.000 1.295 700 L HN 0.410 nan 8.230 nan 0.000 0.438 701 T N 0.890 115.482 114.554 0.062 0.000 2.893 701 T HA 0.544 4.892 4.350 -0.004 0.000 0.291 701 T C -2.603 172.165 174.700 0.113 0.000 1.028 701 T CA -1.655 60.479 62.100 0.057 0.000 0.995 701 T CB 2.009 70.913 68.868 0.061 0.000 1.051 701 T HN 0.222 nan 8.240 nan 0.000 0.470 702 P HA 0.324 nan 4.420 nan 0.000 0.271 702 P C -1.166 176.084 177.300 -0.084 0.000 1.233 702 P CA -0.179 62.903 63.100 -0.031 0.000 0.789 702 P CB 0.510 32.163 31.700 -0.079 0.000 0.951 703 S N -0.581 115.017 115.700 -0.171 0.000 2.615 703 S HA 0.660 5.128 4.470 -0.004 0.000 0.269 703 S C -1.397 173.028 174.600 -0.292 0.000 1.161 703 S CA -0.825 57.275 58.200 -0.167 0.000 0.817 703 S CB 0.546 63.719 63.200 -0.045 0.000 1.131 703 S HN 0.104 nan 8.310 nan 0.000 0.467 704 F N 1.246 121.142 119.950 -0.090 0.000 2.425 704 F HA 0.714 5.239 4.527 -0.004 0.000 0.331 704 F C 0.905 176.620 175.800 -0.141 0.000 1.085 704 F CA -0.246 57.692 58.000 -0.104 0.000 1.028 704 F CB 1.382 40.294 39.000 -0.147 0.000 1.177 704 F HN 0.531 nan 8.300 nan 0.000 0.487 705 E N 1.022 121.242 120.200 0.033 0.000 2.416 705 E HA 0.295 4.643 4.350 -0.004 0.000 0.273 705 E C -1.476 175.057 176.600 -0.112 0.000 0.935 705 E CA -0.892 55.483 56.400 -0.041 0.000 0.784 705 E CB 2.027 31.745 29.700 0.031 0.000 1.301 705 E HN 0.401 nan 8.360 nan 0.000 0.454 706 Y N 0.761 121.075 120.300 0.023 0.000 2.326 706 Y HA 0.263 4.811 4.550 -0.004 0.000 0.324 706 Y C 0.878 176.770 175.900 -0.013 0.000 1.291 706 Y CA -0.151 57.951 58.100 0.003 0.000 1.348 706 Y CB 0.932 39.383 38.460 -0.016 0.000 1.294 706 Y HN 0.270 nan 8.280 nan 0.000 0.525 707 Q N 0.675 120.551 119.800 0.125 0.000 2.482 707 Q HA 0.545 4.883 4.340 -0.004 0.000 0.286 707 Q C -3.089 172.882 176.000 -0.048 0.000 1.007 707 Q CA -2.287 53.529 55.803 0.021 0.000 0.801 707 Q CB 2.031 30.764 28.738 -0.009 0.000 1.455 707 Q HN 0.343 nan 8.270 nan 0.000 0.398 708 P HA 0.143 nan 4.420 nan 0.000 0.274 708 P C -0.868 176.222 177.300 -0.349 0.000 1.237 708 P CA -0.190 62.795 63.100 -0.192 0.000 0.793 708 P CB 0.519 32.118 31.700 -0.168 0.000 0.977 709 D N 2.758 122.831 120.400 -0.545 0.000 2.425 709 D HA 0.025 4.663 4.640 -0.004 0.000 0.247 709 D C -0.935 174.731 176.300 -1.056 0.000 1.147 709 D CA -1.272 52.105 54.000 -1.039 0.000 0.879 709 D CB 0.450 40.248 40.800 -1.670 0.000 1.179 709 D HN 0.288 nan 8.370 nan 0.000 0.456 710 P HA -0.142 nan 4.420 nan 0.000 0.216 710 P C 1.419 178.199 177.300 -0.866 0.000 1.153 710 P CA 1.109 63.657 63.100 -0.920 0.000 0.848 710 P CB -0.156 30.845 31.700 -1.166 0.000 0.787 711 W N 1.146 121.852 121.300 -0.991 0.000 2.480 711 W HA -0.029 4.629 4.660 -0.003 0.000 0.257 711 W C 1.434 177.852 176.519 -0.168 0.000 1.235 711 W CA 0.643 57.677 57.345 -0.519 0.000 1.218 711 W CB -2.329 26.972 29.460 -0.265 0.000 1.131 711 W HN -0.048 nan 8.180 nan 0.000 0.606 712 N N 0.913 119.426 118.700 -0.310 0.000 2.463 712 N HA -0.090 4.648 4.740 -0.004 0.000 0.181 712 N C 0.705 176.178 175.510 -0.062 0.000 1.078 712 N CA 1.790 54.768 53.050 -0.121 0.000 0.902 712 N CB -0.011 38.326 38.487 -0.250 0.000 0.970 712 N HN 0.331 nan 8.380 nan 0.000 0.451 713 T N -3.489 111.018 114.554 -0.078 0.000 3.403 713 T HA 0.126 4.474 4.350 -0.004 0.000 0.308 713 T C -0.128 174.580 174.700 0.013 0.000 0.952 713 T CA -0.558 61.525 62.100 -0.029 0.000 0.970 713 T CB -0.532 68.301 68.868 -0.058 0.000 1.189 713 T HN 0.083 nan 8.240 nan 0.000 0.528 714 H N 1.587 120.638 119.070 -0.031 0.000 2.487 714 H HA 0.636 5.189 4.556 -0.004 0.000 0.333 714 H C -0.020 175.280 175.328 -0.047 0.000 1.114 714 H CA 0.036 56.071 56.048 -0.022 0.000 1.310 714 H CB 1.851 31.701 29.762 0.147 0.000 1.462 714 H HN 0.296 nan 8.280 nan 0.000 0.516 715 V N 2.123 121.574 119.914 -0.773 0.000 3.285 715 V HA 0.433 4.551 4.120 -0.004 0.000 0.302 715 V C -0.159 175.604 176.094 -0.553 0.000 1.247 715 V CA -0.569 61.488 62.300 -0.406 0.000 1.035 715 V CB 0.322 32.109 31.823 -0.061 0.000 1.223 715 V HN 1.080 nan 8.190 nan 0.000 0.475 716 W N 0.000 121.257 121.300 -0.071 0.000 2.388 716 W HA 0.000 4.656 4.660 -0.006 0.000 0.303 716 W CA 0.000 57.333 57.345 -0.020 0.000 1.226 716 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535