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 3bjy_1_A DATA FIRST_RESID 305 DATA SEQUENCE KRIVACDDPD FLTSYFAHSR LHHLSAWKAN LKDKFLNENI HKYTKITDKD DATA SEQUENCE TYIIFHIDFD CFFATVAYLC RSSSFSACDF KRDPIVVCHG TKNSDIASCN DATA SEQUENCE YVARSYGIKN GMWVSQAEKM LPNGIKLISL PYTFEQFQLK SEAFYSTLKR DATA SEQUENCE LNIFNLILPI SIDEAVCVRI IPDXXXXXXT LNARLCEEIR QEIFQGTNGC DATA SEQUENCE TVSIGCSDSL VLARLALKMA KPNGYNITFK SNLSEEFWSS FKLDDLPGVG DATA SEQUENCE HSTLSRLEST FDSPHSLNDL RKRYTLDALK ASVGSKLGMK IHLALQGQDD DATA SEQUENCE EESLKILYDP KEVLQRKSLS IDINWGIRFK NITQVDLFIE RGCQYLLEKL DATA SEQUENCE NEINKTTSQI TLKLMRRCKD APIEPPKYMG MGRCDSFSRS SRLGIPTNEF DATA SEQUENCE GIIATEMKSL YRTLGCPPME LRGLALQFNK LVDV 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 305 K HA 0.000 nan 4.320 nan 0.000 0.191 305 K C 0.000 176.617 176.600 0.028 0.000 0.988 305 K CA 0.000 56.307 56.287 0.034 0.000 0.838 305 K CB 0.000 32.517 32.500 0.028 0.000 1.064 306 R N 0.655 121.171 120.500 0.025 0.000 1.761 306 R HA -0.090 4.247 4.340 -0.004 0.000 0.392 306 R C -0.663 175.656 176.300 0.031 0.000 1.218 306 R CA 0.500 56.618 56.100 0.030 0.000 0.940 306 R CB -1.723 28.592 30.300 0.025 0.000 2.917 306 R HN 0.760 nan 8.270 nan 0.000 0.491 307 I N 4.923 125.520 120.570 0.044 0.000 2.710 307 I HA -0.017 4.151 4.170 -0.004 0.000 0.286 307 I C 1.132 177.284 176.117 0.058 0.000 1.181 307 I CA -0.172 61.156 61.300 0.047 0.000 1.430 307 I CB 0.764 38.833 38.000 0.115 0.000 1.367 307 I HN 0.226 nan 8.210 nan 0.000 0.577 308 V N 6.834 126.787 119.914 0.065 0.000 2.521 308 V HA 0.146 4.264 4.120 -0.004 0.000 0.286 308 V C 0.888 177.103 176.094 0.200 0.000 1.034 308 V CA -0.337 62.025 62.300 0.104 0.000 1.045 308 V CB 0.793 32.671 31.823 0.091 0.000 0.974 308 V HN 0.887 nan 8.190 nan 0.000 0.480 309 A N 4.273 127.163 122.820 0.117 0.000 2.313 309 A HA 0.241 4.559 4.320 -0.004 0.000 0.261 309 A C 1.499 179.064 177.584 -0.031 0.000 1.090 309 A CA 0.094 52.136 52.037 0.007 0.000 0.807 309 A CB 0.257 19.192 19.000 -0.109 0.000 1.055 309 A HN 1.320 nan 8.150 nan 0.000 0.492 310 C N -0.402 118.558 119.300 -0.568 0.000 2.430 310 C HA -0.009 4.448 4.460 -0.004 0.000 0.288 310 C C 1.093 175.892 174.990 -0.318 0.000 1.448 310 C CA 0.921 59.297 59.018 -1.071 0.000 1.784 310 C CB -1.325 25.487 27.740 -1.546 0.000 1.776 310 C HN 0.791 nan 8.230 nan 0.000 0.547 311 D N -0.353 119.961 120.400 -0.142 0.000 2.340 311 D HA 0.064 4.702 4.640 -0.004 0.000 0.217 311 D C 0.000 176.356 176.300 0.092 0.000 1.081 311 D CA 0.031 54.083 54.000 0.086 0.000 0.842 311 D CB -0.626 40.208 40.800 0.057 0.000 0.934 311 D HN 0.552 nan 8.370 nan 0.000 0.511 312 D N 0.926 121.384 120.400 0.098 0.000 2.177 312 D HA 0.144 4.782 4.640 -0.004 0.000 0.247 312 D C -1.644 174.738 176.300 0.135 0.000 1.063 312 D CA -2.025 52.040 54.000 0.109 0.000 0.867 312 D CB 2.554 43.421 40.800 0.111 0.000 1.168 312 D HN -0.230 nan 8.370 nan 0.000 0.445 313 P HA -0.104 nan 4.420 nan 0.000 0.217 313 P C -0.062 177.279 177.300 0.067 0.000 1.148 313 P CA 1.172 64.314 63.100 0.069 0.000 0.834 313 P CB 0.217 31.943 31.700 0.044 0.000 0.783 314 D N -2.233 118.211 120.400 0.073 0.000 2.643 314 D HA 0.060 4.698 4.640 -0.004 0.000 0.244 314 D C 1.046 177.361 176.300 0.025 0.000 1.257 314 D CA -0.442 53.582 54.000 0.040 0.000 0.831 314 D CB -0.475 40.338 40.800 0.022 0.000 1.043 314 D HN 0.126 nan 8.370 nan 0.000 0.488 315 F N 1.850 121.777 119.950 -0.040 0.000 2.065 315 F HA -0.207 4.318 4.527 -0.004 0.000 0.298 315 F C 1.858 177.581 175.800 -0.129 0.000 1.112 315 F CA 1.439 59.413 58.000 -0.043 0.000 1.212 315 F CB -0.162 38.843 39.000 0.008 0.000 0.975 315 F HN -0.089 nan 8.300 nan 0.000 0.476 316 L N -0.466 120.581 121.223 -0.294 0.000 2.012 316 L HA -0.278 4.060 4.340 -0.004 0.000 0.210 316 L C 2.380 178.798 176.870 -0.754 0.000 1.073 316 L CA 1.985 56.377 54.840 -0.745 0.000 0.748 316 L CB -1.336 40.293 42.059 -0.717 0.000 0.891 316 L HN 0.188 nan 8.230 nan 0.000 0.431 317 T N -1.359 112.986 114.554 -0.347 0.000 2.684 317 T HA -0.240 4.107 4.350 -0.004 0.000 0.267 317 T C 2.133 176.739 174.700 -0.157 0.000 1.036 317 T CA 1.913 63.913 62.100 -0.167 0.000 1.148 317 T CB -0.262 68.575 68.868 -0.052 0.000 0.863 317 T HN 0.300 nan 8.240 nan 0.000 0.436 318 S N -0.250 115.357 115.700 -0.155 0.000 2.387 318 S HA -0.094 4.373 4.470 -0.004 0.000 0.226 318 S C 1.888 176.490 174.600 0.003 0.000 1.026 318 S CA 0.720 58.904 58.200 -0.028 0.000 0.972 318 S CB -0.494 62.687 63.200 -0.031 0.000 0.814 318 S HN 0.544 nan 8.310 nan 0.000 0.477 319 Y N 1.424 121.438 120.300 -0.476 0.000 2.133 319 Y HA -0.005 4.543 4.550 -0.003 0.000 0.287 319 Y C 1.762 177.546 175.900 -0.193 0.000 1.134 319 Y CA 1.534 59.359 58.100 -0.458 0.000 1.133 319 Y CB -1.000 36.901 38.460 -0.933 0.000 0.987 319 Y HN 0.399 nan 8.280 nan 0.000 0.502 320 F N -0.185 119.435 119.950 -0.549 0.000 2.161 320 F HA -0.227 4.298 4.527 -0.003 0.000 0.300 320 F C 2.560 178.021 175.800 -0.565 0.000 1.089 320 F CA 0.388 57.882 58.000 -0.844 0.000 1.282 320 F CB -0.468 37.804 39.000 -1.214 0.000 1.010 320 F HN 0.195 nan 8.300 nan 0.000 0.485 321 A N -0.881 121.843 122.820 -0.159 0.000 2.070 321 A HA -0.182 4.136 4.320 -0.004 0.000 0.220 321 A C 1.682 179.131 177.584 -0.225 0.000 1.159 321 A CA 1.383 53.322 52.037 -0.163 0.000 0.656 321 A CB -0.770 18.135 19.000 -0.159 0.000 0.800 321 A HN 0.453 nan 8.150 nan 0.000 0.453 322 H N -1.342 117.668 119.070 -0.101 0.000 2.639 322 H HA 0.128 4.682 4.556 -0.003 0.000 0.267 322 H C 0.650 175.954 175.328 -0.041 0.000 0.958 322 H CA 0.698 56.736 56.048 -0.018 0.000 1.221 322 H CB 0.166 29.871 29.762 -0.095 0.000 1.446 322 H HN 0.475 nan 8.280 nan 0.000 0.512 323 S N 2.982 118.601 115.700 -0.136 0.000 2.455 323 S HA 0.027 4.495 4.470 -0.004 0.000 0.278 323 S C 1.708 176.305 174.600 -0.005 0.000 1.216 323 S CA -0.797 57.304 58.200 -0.164 0.000 1.055 323 S CB 0.817 63.722 63.200 -0.490 0.000 0.939 323 S HN 0.409 nan 8.310 nan 0.000 0.494 324 R N 5.324 125.866 120.500 0.069 0.000 2.148 324 R HA -0.011 4.327 4.340 -0.004 0.000 0.227 324 R C 1.313 177.732 176.300 0.198 0.000 1.103 324 R CA 1.309 57.566 56.100 0.262 0.000 0.983 324 R CB -0.952 29.627 30.300 0.465 0.000 0.874 324 R HN 0.731 nan 8.270 nan 0.000 0.451 325 L N 0.589 121.876 121.223 0.106 0.000 2.156 325 L HA -0.101 4.236 4.340 -0.004 0.000 0.208 325 L C 3.013 179.860 176.870 -0.038 0.000 1.095 325 L CA 1.446 56.325 54.840 0.066 0.000 0.770 325 L CB -0.835 41.273 42.059 0.081 0.000 0.914 325 L HN 0.356 nan 8.230 nan 0.000 0.439 326 H N -0.270 118.681 119.070 -0.199 0.000 2.357 326 H HA -0.178 4.377 4.556 -0.003 0.000 0.301 326 H C 2.096 177.116 175.328 -0.512 0.000 1.082 326 H CA 1.646 57.445 56.048 -0.415 0.000 1.342 326 H CB 0.020 29.416 29.762 -0.610 0.000 1.389 326 H HN 0.438 nan 8.280 nan 0.000 0.511 327 H N -0.126 118.576 119.070 -0.614 0.000 2.353 327 H HA -0.121 4.433 4.556 -0.004 0.000 0.300 327 H C 2.482 177.296 175.328 -0.858 0.000 1.090 327 H CA 1.100 56.514 56.048 -1.058 0.000 1.327 327 H CB 0.160 29.134 29.762 -1.312 0.000 1.383 327 H HN 0.262 nan 8.280 nan 0.000 0.508 328 L N 0.552 121.693 121.223 -0.137 0.000 2.012 328 L HA -0.169 4.169 4.340 -0.004 0.000 0.210 328 L C 2.627 179.517 176.870 0.033 0.000 1.073 328 L CA 1.368 56.317 54.840 0.182 0.000 0.748 328 L CB -0.814 41.353 42.059 0.181 0.000 0.891 328 L HN 0.069 nan 8.230 nan 0.000 0.431 329 S N -0.931 114.680 115.700 -0.149 0.000 2.368 329 S HA -0.149 4.319 4.470 -0.004 0.000 0.225 329 S C 2.076 176.536 174.600 -0.233 0.000 1.030 329 S CA 1.062 59.161 58.200 -0.169 0.000 0.999 329 S CB -0.400 62.672 63.200 -0.214 0.000 0.844 329 S HN 0.561 nan 8.310 nan 0.000 0.459 330 A N 1.135 123.662 122.820 -0.488 0.000 1.902 330 A HA -0.114 4.204 4.320 -0.004 0.000 0.217 330 A C 1.890 179.381 177.584 -0.155 0.000 1.181 330 A CA 1.213 52.979 52.037 -0.452 0.000 0.623 330 A CB -0.848 17.683 19.000 -0.782 0.000 0.818 330 A HN 0.629 nan 8.150 nan 0.000 0.443 331 W N 0.332 121.575 121.300 -0.095 0.000 2.358 331 W HA -0.115 4.543 4.660 -0.003 0.000 0.303 331 W C 2.305 178.815 176.519 -0.015 0.000 1.208 331 W CA 1.400 58.742 57.345 -0.006 0.000 1.274 331 W CB -0.810 28.702 29.460 0.086 0.000 1.138 331 W HN 0.459 nan 8.180 nan 0.000 0.515 332 K N 0.436 120.965 120.400 0.214 0.000 2.009 332 K HA -0.167 4.151 4.320 -0.004 0.000 0.210 332 K C 2.232 178.863 176.600 0.052 0.000 1.049 332 K CA 2.127 58.482 56.287 0.113 0.000 0.929 332 K CB -0.421 32.123 32.500 0.074 0.000 0.714 332 K HN -0.074 nan 8.250 nan 0.000 0.440 333 A N 1.606 124.436 122.820 0.016 0.000 1.908 333 A HA -0.213 4.105 4.320 -0.004 0.000 0.218 333 A C 1.826 179.418 177.584 0.013 0.000 1.181 333 A CA 1.965 54.000 52.037 -0.003 0.000 0.627 333 A CB -0.719 18.258 19.000 -0.038 0.000 0.818 333 A HN 0.420 nan 8.150 nan 0.000 0.445 334 N N 0.017 118.737 118.700 0.032 0.000 2.188 334 N HA -0.066 4.672 4.740 -0.004 0.000 0.184 334 N C 1.634 177.163 175.510 0.030 0.000 1.018 334 N CA 1.224 54.298 53.050 0.040 0.000 0.858 334 N CB -0.499 38.035 38.487 0.079 0.000 0.989 334 N HN 0.515 nan 8.380 nan 0.000 0.426 335 L N 1.093 122.333 121.223 0.027 0.000 2.046 335 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 335 L C 2.208 179.079 176.870 0.002 0.000 1.077 335 L CA 1.165 55.985 54.840 -0.033 0.000 0.747 335 L CB -0.239 41.776 42.059 -0.073 0.000 0.896 335 L HN 0.133 nan 8.230 nan 0.000 0.432 336 K N -0.183 120.225 120.400 0.013 0.000 2.032 336 K HA -0.229 4.089 4.320 -0.004 0.000 0.209 336 K C 1.758 178.406 176.600 0.080 0.000 1.048 336 K CA 1.882 58.183 56.287 0.022 0.000 0.927 336 K CB -0.241 32.258 32.500 -0.002 0.000 0.712 336 K HN 0.180 nan 8.250 nan 0.000 0.441 337 D N 0.686 121.115 120.400 0.049 0.000 2.104 337 D HA -0.175 4.462 4.640 -0.004 0.000 0.194 337 D C 1.830 178.158 176.300 0.047 0.000 0.994 337 D CA 1.316 55.343 54.000 0.045 0.000 0.830 337 D CB 0.071 40.885 40.800 0.022 0.000 0.959 337 D HN 0.073 nan 8.370 nan 0.000 0.452 338 K N -0.799 119.622 120.400 0.035 0.000 2.103 338 K HA -0.184 4.134 4.320 -0.004 0.000 0.207 338 K C 2.136 178.750 176.600 0.022 0.000 1.048 338 K CA 0.918 57.210 56.287 0.009 0.000 0.930 338 K CB -0.376 32.113 32.500 -0.019 0.000 0.716 338 K HN 0.197 nan 8.250 nan 0.000 0.444 339 F N 1.507 121.416 119.950 -0.069 0.000 2.134 339 F HA -0.143 4.382 4.527 -0.004 0.000 0.299 339 F C 1.674 177.445 175.800 -0.047 0.000 1.097 339 F CA 1.253 59.217 58.000 -0.059 0.000 1.264 339 F CB -0.023 38.943 39.000 -0.055 0.000 1.001 339 F HN -0.042 nan 8.300 nan 0.000 0.479 340 L N 0.124 121.451 121.223 0.174 0.000 2.093 340 L HA -0.235 4.103 4.340 -0.004 0.000 0.208 340 L C 2.139 178.964 176.870 -0.076 0.000 1.085 340 L CA 1.059 55.938 54.840 0.065 0.000 0.755 340 L CB -0.833 41.279 42.059 0.087 0.000 0.904 340 L HN 0.195 nan 8.230 nan 0.000 0.435 341 N N 0.186 118.843 118.700 -0.071 0.000 2.171 341 N HA -0.157 4.580 4.740 -0.004 0.000 0.184 341 N C 1.699 177.119 175.510 -0.149 0.000 1.021 341 N CA 1.153 54.144 53.050 -0.099 0.000 0.854 341 N CB -0.117 38.334 38.487 -0.060 0.000 0.994 341 N HN 0.418 nan 8.380 nan 0.000 0.426 342 E N 0.389 120.484 120.200 -0.175 0.000 2.268 342 E HA 0.023 4.371 4.350 -0.004 0.000 0.195 342 E C 0.367 176.814 176.600 -0.254 0.000 0.995 342 E CA 0.530 56.813 56.400 -0.195 0.000 0.836 342 E CB 0.047 29.627 29.700 -0.200 0.000 0.763 342 E HN 0.340 nan 8.360 nan 0.000 0.491 343 N N 0.975 119.466 118.700 -0.349 0.000 2.275 343 N HA 0.086 4.823 4.740 -0.004 0.000 0.236 343 N C 1.518 176.892 175.510 -0.227 0.000 1.154 343 N CA 0.053 52.908 53.050 -0.324 0.000 0.866 343 N CB 0.587 38.755 38.487 -0.533 0.000 1.093 343 N HN 0.263 nan 8.380 nan 0.000 0.515 344 I N -0.889 119.516 120.570 -0.275 0.000 2.248 344 I HA -0.216 3.952 4.170 -0.004 0.000 0.248 344 I C 0.467 176.377 176.117 -0.346 0.000 1.107 344 I CA 1.548 62.631 61.300 -0.362 0.000 1.373 344 I CB -0.444 37.202 38.000 -0.591 0.000 1.055 344 I HN 0.079 nan 8.210 nan 0.000 0.418 345 H N 2.219 121.261 119.070 -0.047 0.000 2.490 345 H HA 0.477 5.031 4.556 -0.004 0.000 0.285 345 H C -0.449 174.857 175.328 -0.036 0.000 1.127 345 H CA -0.195 55.833 56.048 -0.034 0.000 0.993 345 H CB 0.137 29.882 29.762 -0.029 0.000 1.653 345 H HN 0.245 nan 8.280 nan 0.000 0.557 346 K N 0.869 121.289 120.400 0.033 0.000 2.507 346 K HA 0.258 4.576 4.320 -0.004 0.000 0.252 346 K C -0.304 176.306 176.600 0.017 0.000 0.943 346 K CA -0.697 55.597 56.287 0.012 0.000 0.808 346 K CB 1.291 33.768 32.500 -0.038 0.000 1.142 346 K HN 0.329 nan 8.250 nan 0.000 0.426 347 Y N 1.246 121.564 120.300 0.030 0.000 2.632 347 Y HA 0.046 4.594 4.550 -0.004 0.000 0.329 347 Y C 1.227 177.153 175.900 0.045 0.000 1.174 347 Y CA 0.810 58.933 58.100 0.038 0.000 1.469 347 Y CB 0.432 38.914 38.460 0.036 0.000 1.242 347 Y HN 0.752 nan 8.280 nan 0.000 0.540 348 T N 1.077 115.667 114.554 0.061 0.000 2.964 348 T HA 0.137 4.485 4.350 -0.004 0.000 0.250 348 T C 0.565 175.327 174.700 0.103 0.000 0.982 348 T CA 0.338 62.492 62.100 0.090 0.000 0.959 348 T CB -0.171 68.766 68.868 0.115 0.000 1.141 348 T HN 0.652 nan 8.240 nan 0.000 0.494 349 K N 1.555 122.011 120.400 0.093 0.000 2.355 349 K HA 0.376 4.694 4.320 -0.004 0.000 0.270 349 K C -0.426 176.238 176.600 0.107 0.000 1.003 349 K CA 0.125 56.474 56.287 0.102 0.000 0.957 349 K CB 0.910 33.464 32.500 0.089 0.000 0.939 349 K HN 0.323 nan 8.250 nan 0.000 0.482 350 I N 1.364 122.027 120.570 0.155 0.000 2.577 350 I HA 0.168 4.336 4.170 -0.004 0.000 0.305 350 I C 0.775 176.991 176.117 0.166 0.000 0.986 350 I CA -0.506 60.902 61.300 0.180 0.000 1.189 350 I CB 1.942 40.048 38.000 0.176 0.000 1.355 350 I HN 0.764 nan 8.210 nan 0.000 0.476 351 T N -1.284 113.321 114.554 0.086 0.000 2.919 351 T HA 0.292 4.640 4.350 -0.004 0.000 0.282 351 T C 0.450 175.078 174.700 -0.121 0.000 1.020 351 T CA -0.683 61.349 62.100 -0.113 0.000 0.994 351 T CB 1.620 70.457 68.868 -0.052 0.000 1.180 351 T HN 0.434 nan 8.240 nan 0.000 0.566 352 D N 0.417 120.681 120.400 -0.227 0.000 2.144 352 D HA -0.003 4.635 4.640 -0.004 0.000 0.200 352 D C 2.447 178.758 176.300 0.020 0.000 0.978 352 D CA 1.829 55.773 54.000 -0.094 0.000 0.833 352 D CB -0.511 40.228 40.800 -0.101 0.000 0.961 352 D HN 0.774 nan 8.370 nan 0.000 0.470 353 K N 1.200 121.603 120.400 0.004 0.000 2.209 353 K HA -0.093 4.225 4.320 -0.004 0.000 0.204 353 K C 0.886 177.519 176.600 0.056 0.000 1.048 353 K CA 0.917 57.219 56.287 0.025 0.000 0.940 353 K CB -0.577 31.931 32.500 0.013 0.000 0.729 353 K HN 0.118 nan 8.250 nan 0.000 0.451 354 D N 0.749 121.211 120.400 0.103 0.000 2.382 354 D HA 0.166 4.804 4.640 -0.004 0.000 0.245 354 D C -0.466 175.917 176.300 0.139 0.000 1.120 354 D CA 0.391 54.485 54.000 0.157 0.000 0.890 354 D CB 1.338 42.289 40.800 0.251 0.000 1.201 354 D HN 0.239 nan 8.370 nan 0.000 0.433 355 T N 2.351 116.966 114.554 0.101 0.000 2.771 355 T HA 0.485 4.833 4.350 -0.004 0.000 0.281 355 T C -0.541 174.220 174.700 0.101 0.000 0.982 355 T CA -0.594 61.502 62.100 -0.006 0.000 0.978 355 T CB 0.411 69.282 68.868 0.006 0.000 0.930 355 T HN 0.261 nan 8.240 nan 0.000 0.447 356 Y N 1.135 121.514 120.300 0.133 0.000 2.588 356 Y HA 0.802 5.354 4.550 0.004 0.000 0.343 356 Y C -1.428 174.571 175.900 0.166 0.000 1.065 356 Y CA -1.979 56.210 58.100 0.147 0.000 1.038 356 Y CB 1.090 39.629 38.460 0.132 0.000 1.297 356 Y HN 0.369 nan 8.280 nan 0.000 0.467 357 I N 4.165 125.006 120.570 0.451 0.000 2.465 357 I HA 0.325 4.493 4.170 -0.004 0.000 0.291 357 I C -0.936 175.412 176.117 0.386 0.000 1.014 357 I CA -0.837 60.681 61.300 0.364 0.000 1.093 357 I CB 1.894 40.141 38.000 0.411 0.000 1.267 357 I HN 0.537 nan 8.210 nan 0.000 0.431 358 I N 5.984 126.674 120.570 0.200 0.000 2.359 358 I HA 0.325 4.493 4.170 -0.004 0.000 0.294 358 I C -0.563 175.615 176.117 0.101 0.000 0.987 358 I CA -0.470 60.922 61.300 0.153 0.000 1.225 358 I CB 0.894 38.926 38.000 0.054 0.000 1.366 358 I HN 0.301 nan 8.210 nan 0.000 0.466 359 F N 4.594 124.525 119.950 -0.031 0.000 2.430 359 F HA 0.292 4.815 4.527 -0.005 0.000 0.362 359 F C 0.490 176.267 175.800 -0.038 0.000 1.103 359 F CA -0.588 57.415 58.000 0.006 0.000 1.045 359 F CB 0.673 39.707 39.000 0.057 0.000 1.276 359 F HN 0.429 nan 8.300 nan 0.000 0.444 360 H N 4.734 123.839 119.070 0.059 0.000 2.652 360 H HA 0.564 5.117 4.556 -0.004 0.000 0.298 360 H C -0.529 174.839 175.328 0.065 0.000 1.076 360 H CA -0.355 55.710 56.048 0.029 0.000 1.360 360 H CB 0.621 30.384 29.762 0.002 0.000 1.421 360 H HN 0.456 nan 8.280 nan 0.000 0.464 361 I N 4.880 125.611 120.570 0.268 0.000 2.404 361 I HA 0.251 4.419 4.170 -0.004 0.000 0.293 361 I C -0.563 175.705 176.117 0.251 0.000 0.992 361 I CA -0.585 60.862 61.300 0.246 0.000 1.149 361 I CB 1.667 39.797 38.000 0.217 0.000 1.315 361 I HN 0.625 nan 8.210 nan 0.000 0.446 362 D N 5.634 126.117 120.400 0.139 0.000 2.947 362 D HA 0.325 4.963 4.640 -0.004 0.000 0.224 362 D C -1.164 175.140 176.300 0.007 0.000 1.230 362 D CA -0.430 53.604 54.000 0.056 0.000 0.871 362 D CB 2.088 42.941 40.800 0.088 0.000 1.671 362 D HN 0.086 nan 8.370 nan 0.000 0.507 363 F N 1.549 121.332 119.950 -0.278 0.000 2.506 363 F HA 0.130 4.655 4.527 -0.003 0.000 0.351 363 F C 1.297 177.115 175.800 0.030 0.000 1.136 363 F CA 0.251 58.165 58.000 -0.143 0.000 1.298 363 F CB 0.539 39.417 39.000 -0.204 0.000 1.145 363 F HN 0.096 nan 8.300 nan 0.000 0.593 364 D N 1.675 122.250 120.400 0.293 0.000 2.304 364 D HA 0.103 4.741 4.640 -0.004 0.000 0.250 364 D C 0.224 176.770 176.300 0.409 0.000 1.107 364 D CA 0.103 54.286 54.000 0.305 0.000 0.885 364 D CB 0.854 41.771 40.800 0.196 0.000 1.192 364 D HN 0.836 nan 8.370 nan 0.000 0.436 365 C N 2.573 122.112 119.300 0.398 0.000 2.694 365 C HA -0.235 4.223 4.460 -0.004 0.000 0.207 365 C C 1.777 176.951 174.990 0.307 0.000 1.404 365 C CA -0.892 58.301 59.018 0.290 0.000 2.372 365 C CB -2.869 25.051 27.740 0.300 0.000 1.522 365 C HN 0.663 nan 8.230 nan 0.000 0.367 366 F N 1.745 121.741 119.950 0.077 0.000 2.063 366 F HA -0.062 4.463 4.527 -0.003 0.000 0.298 366 F C 1.860 177.691 175.800 0.052 0.000 1.109 366 F CA 2.449 60.458 58.000 0.016 0.000 1.212 366 F CB -0.585 38.318 39.000 -0.163 0.000 0.973 366 F HN 0.448 nan 8.300 nan 0.000 0.480 367 F N 0.231 119.848 119.950 -0.555 0.000 2.206 367 F HA 0.074 4.598 4.527 -0.003 0.000 0.298 367 F C 2.607 178.266 175.800 -0.235 0.000 1.090 367 F CA 0.717 58.242 58.000 -0.793 0.000 1.323 367 F CB -1.784 36.773 39.000 -0.738 0.000 1.028 367 F HN 0.076 nan 8.300 nan 0.000 0.492 368 A N -0.225 122.668 122.820 0.122 0.000 1.883 368 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 368 A C 2.315 180.061 177.584 0.271 0.000 1.186 368 A CA 2.490 54.647 52.037 0.201 0.000 0.624 368 A CB -1.319 17.818 19.000 0.229 0.000 0.822 368 A HN 0.345 nan 8.150 nan 0.000 0.444 369 T N -0.356 114.329 114.554 0.218 0.000 2.674 369 T HA -0.125 4.223 4.350 -0.004 0.000 0.265 369 T C 1.911 176.597 174.700 -0.023 0.000 1.039 369 T CA 1.739 63.827 62.100 -0.019 0.000 1.150 369 T CB -0.501 68.433 68.868 0.110 0.000 0.864 369 T HN 0.156 nan 8.240 nan 0.000 0.427 370 V N 1.724 121.635 119.914 -0.005 0.000 2.343 370 V HA -0.137 3.981 4.120 -0.004 0.000 0.247 370 V C 2.881 178.967 176.094 -0.013 0.000 1.051 370 V CA 1.622 63.912 62.300 -0.017 0.000 1.036 370 V CB -1.212 30.573 31.823 -0.065 0.000 0.654 370 V HN 0.529 nan 8.190 nan 0.000 0.451 371 A N -1.003 121.846 122.820 0.049 0.000 1.972 371 A HA -0.257 4.061 4.320 -0.004 0.000 0.219 371 A C 2.147 179.711 177.584 -0.034 0.000 1.169 371 A CA 2.017 54.035 52.037 -0.031 0.000 0.635 371 A CB -0.680 18.305 19.000 -0.025 0.000 0.810 371 A HN 0.664 nan 8.150 nan 0.000 0.446 372 Y N 0.382 120.631 120.300 -0.086 0.000 2.184 372 Y HA -0.057 4.491 4.550 -0.004 0.000 0.290 372 Y C 1.857 177.697 175.900 -0.099 0.000 1.129 372 Y CA 1.677 59.730 58.100 -0.078 0.000 1.144 372 Y CB -0.317 38.105 38.460 -0.063 0.000 0.995 372 Y HN 0.187 nan 8.280 nan 0.000 0.513 373 L N -0.902 120.229 121.223 -0.152 0.000 2.191 373 L HA -0.245 4.093 4.340 -0.004 0.000 0.212 373 L C 1.629 178.372 176.870 -0.210 0.000 1.103 373 L CA 0.959 55.671 54.840 -0.212 0.000 0.769 373 L CB -0.526 41.475 42.059 -0.096 0.000 0.908 373 L HN 0.336 nan 8.230 nan 0.000 0.438 374 C N -0.478 118.717 119.300 -0.176 0.000 2.778 374 C HA 0.132 4.590 4.460 -0.004 0.000 0.294 374 C C 1.353 176.261 174.990 -0.136 0.000 1.331 374 C CA -0.866 58.062 59.018 -0.150 0.000 1.741 374 C CB -1.528 26.119 27.740 -0.156 0.000 2.106 374 C HN 0.350 nan 8.230 nan 0.000 0.603 375 R N 1.832 122.235 120.500 -0.162 0.000 2.590 375 R HA 0.283 4.621 4.340 -0.004 0.000 0.274 375 R C 0.370 176.682 176.300 0.020 0.000 1.061 375 R CA 0.527 56.584 56.100 -0.072 0.000 1.081 375 R CB 0.509 30.745 30.300 -0.105 0.000 0.984 375 R HN 0.412 nan 8.270 nan 0.000 0.448 376 S N 1.972 117.748 115.700 0.126 0.000 2.572 376 S HA -0.092 4.375 4.470 -0.004 0.000 0.267 376 S C 1.355 175.999 174.600 0.074 0.000 1.361 376 S CA -0.116 58.138 58.200 0.089 0.000 1.009 376 S CB 1.122 64.384 63.200 0.104 0.000 0.888 376 S HN 0.822 nan 8.310 nan 0.000 0.553 377 S N 0.755 116.457 115.700 0.003 0.000 2.442 377 S HA -0.137 4.330 4.470 -0.004 0.000 0.236 377 S C 1.781 176.348 174.600 -0.055 0.000 1.007 377 S CA 0.905 59.094 58.200 -0.017 0.000 0.965 377 S CB -1.277 61.906 63.200 -0.028 0.000 0.773 377 S HN 1.101 nan 8.310 nan 0.000 0.504 378 S N 0.375 115.985 115.700 -0.149 0.000 2.507 378 S HA 0.135 4.603 4.470 -0.004 0.000 0.235 378 S C 0.797 175.174 174.600 -0.372 0.000 0.988 378 S CA 0.148 58.173 58.200 -0.291 0.000 0.944 378 S CB -0.828 62.118 63.200 -0.422 0.000 0.762 378 S HN 0.613 nan 8.310 nan 0.000 0.526 379 F N 2.027 121.974 119.950 -0.005 0.000 2.668 379 F HA 0.303 4.828 4.527 -0.003 0.000 0.301 379 F C 2.122 177.929 175.800 0.011 0.000 1.106 379 F CA -0.155 57.854 58.000 0.014 0.000 1.289 379 F CB 0.093 39.105 39.000 0.021 0.000 1.006 379 F HN 0.256 nan 8.300 nan 0.000 0.535 380 S N 0.474 116.242 115.700 0.114 0.000 2.419 380 S HA -0.226 4.242 4.470 -0.004 0.000 0.235 380 S C 2.197 176.860 174.600 0.106 0.000 1.019 380 S CA 0.984 59.227 58.200 0.071 0.000 0.982 380 S CB -0.468 62.748 63.200 0.027 0.000 0.789 380 S HN 0.304 nan 8.310 nan 0.000 0.490 381 A N 0.074 122.963 122.820 0.116 0.000 2.178 381 A HA 0.132 4.449 4.320 -0.004 0.000 0.218 381 A C 1.281 178.960 177.584 0.159 0.000 1.157 381 A CA 0.442 52.548 52.037 0.116 0.000 0.689 381 A CB -1.287 17.765 19.000 0.087 0.000 0.787 381 A HN 0.647 nan 8.150 nan 0.000 0.465 382 C N 0.774 120.213 119.300 0.232 0.000 2.601 382 C HA 0.426 4.884 4.460 -0.004 0.000 0.409 382 C C -0.144 175.066 174.990 0.368 0.000 1.293 382 C CA -0.237 58.965 59.018 0.307 0.000 2.101 382 C CB 0.096 28.088 27.740 0.421 0.000 2.639 382 C HN 0.542 nan 8.230 nan 0.000 0.592 383 D N 2.635 123.180 120.400 0.241 0.000 2.473 383 D HA 0.201 4.839 4.640 -0.004 0.000 0.253 383 D C 0.290 176.591 176.300 0.002 0.000 1.233 383 D CA -0.572 53.532 54.000 0.174 0.000 0.908 383 D CB 0.338 41.211 40.800 0.121 0.000 1.170 383 D HN 0.463 nan 8.370 nan 0.000 0.558 384 F N 3.191 122.879 119.950 -0.436 0.000 2.236 384 F HA -0.132 4.393 4.527 -0.004 0.000 0.302 384 F C 1.814 177.486 175.800 -0.213 0.000 1.073 384 F CA 1.315 58.972 58.000 -0.571 0.000 1.336 384 F CB 0.394 38.867 39.000 -0.877 0.000 1.040 384 F HN 0.301 nan 8.300 nan 0.000 0.507 385 K N -0.285 120.097 120.400 -0.029 0.000 2.361 385 K HA 0.101 4.419 4.320 -0.004 0.000 0.196 385 K C 2.243 178.810 176.600 -0.055 0.000 1.039 385 K CA 1.044 57.309 56.287 -0.037 0.000 1.001 385 K CB -0.250 32.273 32.500 0.039 0.000 0.795 385 K HN 0.337 nan 8.250 nan 0.000 0.495 386 R N 0.959 121.436 120.500 -0.038 0.000 2.369 386 R HA 0.082 4.420 4.340 -0.004 0.000 0.210 386 R C 0.016 176.315 176.300 -0.002 0.000 0.881 386 R CA 0.351 56.445 56.100 -0.009 0.000 1.031 386 R CB -0.154 30.158 30.300 0.020 0.000 1.184 386 R HN 0.072 nan 8.270 nan 0.000 0.581 387 D N 0.936 121.316 120.400 -0.033 0.000 2.181 387 D HA 0.404 5.042 4.640 -0.004 0.000 0.248 387 D C -2.709 173.553 176.300 -0.063 0.000 1.020 387 D CA -2.157 51.831 54.000 -0.020 0.000 0.891 387 D CB 2.021 42.823 40.800 0.003 0.000 1.187 387 D HN 0.064 nan 8.370 nan 0.000 0.443 388 P HA 0.342 nan 4.420 nan 0.000 0.287 388 P C -0.567 176.694 177.300 -0.065 0.000 1.307 388 P CA -0.187 62.897 63.100 -0.026 0.000 0.777 388 P CB 0.559 32.262 31.700 0.006 0.000 0.883 389 I N 3.696 124.199 120.570 -0.111 0.000 2.569 389 I HA 0.571 4.738 4.170 -0.004 0.000 0.296 389 I C 0.197 176.274 176.117 -0.067 0.000 1.028 389 I CA -1.044 60.209 61.300 -0.080 0.000 1.082 389 I CB 2.305 40.266 38.000 -0.064 0.000 1.264 389 I HN 0.139 nan 8.210 nan 0.000 0.429 390 V N 3.203 123.080 119.914 -0.062 0.000 3.130 390 V HA 0.698 4.816 4.120 -0.004 0.000 0.310 390 V C -1.114 174.913 176.094 -0.112 0.000 1.158 390 V CA -0.714 61.545 62.300 -0.068 0.000 1.029 390 V CB 2.149 33.939 31.823 -0.054 0.000 1.057 390 V HN 0.372 nan 8.190 nan 0.000 0.436 391 V N 1.983 121.808 119.914 -0.149 0.000 2.448 391 V HA 0.826 4.944 4.120 -0.004 0.000 0.295 391 V C 0.074 175.929 176.094 -0.398 0.000 1.025 391 V CA 0.333 62.448 62.300 -0.309 0.000 0.859 391 V CB 0.912 32.551 31.823 -0.306 0.000 0.988 391 V HN 1.573 nan 8.190 nan 0.000 0.431 392 C N 2.665 121.699 119.300 -0.445 0.000 3.259 392 C HA 0.535 4.993 4.460 -0.004 0.000 0.344 392 C C 0.873 175.807 174.990 -0.093 0.000 1.401 392 C CA -0.573 58.295 59.018 -0.250 0.000 1.219 392 C CB 1.385 29.101 27.740 -0.041 0.000 1.521 392 C HN 0.807 nan 8.230 nan 0.000 0.455 393 H N 0.221 119.414 119.070 0.205 0.000 2.418 393 H HA 0.295 4.849 4.556 -0.003 0.000 0.300 393 H C 1.406 176.797 175.328 0.106 0.000 1.041 393 H CA 1.892 58.062 56.048 0.203 0.000 1.364 393 H CB 0.050 29.933 29.762 0.202 0.000 1.439 393 H HN 0.963 nan 8.280 nan 0.000 0.540 394 G N -0.586 108.339 108.800 0.207 0.000 3.135 394 G HA2 0.273 4.231 3.960 -0.004 0.000 0.159 394 G HA3 0.273 4.231 3.960 -0.004 0.000 0.159 394 G C 0.727 175.665 174.900 0.063 0.000 1.244 394 G CA 0.390 45.557 45.100 0.112 0.000 0.965 394 G HN 0.309 nan 8.290 nan 0.000 0.599 395 T N -3.682 110.891 114.554 0.031 0.000 2.986 395 T HA 0.336 4.684 4.350 -0.004 0.000 0.264 395 T C 1.127 175.829 174.700 0.003 0.000 0.964 395 T CA 0.437 62.548 62.100 0.019 0.000 0.895 395 T CB 0.633 69.508 68.868 0.013 0.000 1.163 395 T HN 0.394 nan 8.240 nan 0.000 0.517 396 K N 1.027 121.410 120.400 -0.028 0.000 2.830 396 K HA 0.298 4.616 4.320 -0.004 0.000 0.250 396 K C -0.329 176.187 176.600 -0.140 0.000 1.395 396 K CA -0.235 56.022 56.287 -0.050 0.000 0.886 396 K CB 0.611 33.073 32.500 -0.062 0.000 1.889 396 K HN -0.051 nan 8.250 nan 0.000 0.368 397 N N 1.701 120.181 118.700 -0.366 0.000 2.994 397 N HA 0.056 4.793 4.740 -0.004 0.000 0.306 397 N C -1.006 173.924 175.510 -0.967 0.000 1.348 397 N CA 0.091 52.504 53.050 -1.061 0.000 1.109 397 N CB 0.992 38.657 38.487 -1.370 0.000 1.415 397 N HN 0.075 nan 8.380 nan 0.000 0.529 398 S N 0.203 115.667 115.700 -0.394 0.000 2.451 398 S HA 0.248 4.716 4.470 -0.004 0.000 0.301 398 S C -0.599 174.069 174.600 0.113 0.000 1.116 398 S CA -0.712 57.433 58.200 -0.091 0.000 1.093 398 S CB 1.051 64.271 63.200 0.033 0.000 1.017 398 S HN 0.082 nan 8.310 nan 0.000 0.482 399 D N 3.099 123.636 120.400 0.229 0.000 2.425 399 D HA 0.195 4.833 4.640 -0.004 0.000 0.247 399 D C -0.059 176.360 176.300 0.199 0.000 1.147 399 D CA 0.449 54.637 54.000 0.313 0.000 0.879 399 D CB 0.402 41.371 40.800 0.282 0.000 1.179 399 D HN 0.516 nan 8.370 nan 0.000 0.456 400 I N 2.849 123.515 120.570 0.160 0.000 2.308 400 I HA 0.093 4.261 4.170 -0.004 0.000 0.293 400 I C 1.392 177.539 176.117 0.050 0.000 1.078 400 I CA -0.303 61.038 61.300 0.068 0.000 1.292 400 I CB 1.154 39.181 38.000 0.045 0.000 1.423 400 I HN 0.470 nan 8.210 nan 0.000 0.493 401 A N 4.507 127.357 122.820 0.049 0.000 1.902 401 A HA -0.068 4.249 4.320 -0.004 0.000 0.217 401 A C 1.167 178.693 177.584 -0.097 0.000 1.181 401 A CA 1.220 53.283 52.037 0.044 0.000 0.623 401 A CB 0.040 19.191 19.000 0.252 0.000 0.818 401 A HN 0.584 nan 8.150 nan 0.000 0.443 402 S N -2.525 113.124 115.700 -0.085 0.000 2.533 402 S HA 0.508 4.976 4.470 -0.004 0.000 0.271 402 S C -0.904 173.660 174.600 -0.061 0.000 1.143 402 S CA -0.230 57.911 58.200 -0.098 0.000 0.891 402 S CB 1.210 64.341 63.200 -0.115 0.000 1.105 402 S HN 1.106 nan 8.310 nan 0.000 0.468 403 C N 3.927 123.180 119.300 -0.077 0.000 2.712 403 C HA 0.840 5.298 4.460 -0.004 0.000 0.308 403 C C 0.015 174.927 174.990 -0.129 0.000 1.201 403 C CA -1.156 57.808 59.018 -0.091 0.000 1.554 403 C CB 0.558 28.237 27.740 -0.101 0.000 2.117 403 C HN 0.957 nan 8.230 nan 0.000 0.480 404 N N 0.578 119.190 118.700 -0.147 0.000 2.381 404 N HA 0.143 4.881 4.740 -0.004 0.000 0.254 404 N C 0.237 175.601 175.510 -0.242 0.000 1.264 404 N CA -0.266 52.663 53.050 -0.201 0.000 0.942 404 N CB 0.252 38.377 38.487 -0.604 0.000 1.190 404 N HN 0.754 nan 8.380 nan 0.000 0.495 405 Y N -0.339 119.847 120.300 -0.191 0.000 2.333 405 Y HA -0.085 4.463 4.550 -0.004 0.000 0.290 405 Y C 2.236 178.039 175.900 -0.162 0.000 1.144 405 Y CA 0.742 58.758 58.100 -0.140 0.000 1.228 405 Y CB -0.307 38.090 38.460 -0.105 0.000 0.985 405 Y HN 0.310 nan 8.280 nan 0.000 0.542 406 V N -0.484 119.369 119.914 -0.102 0.000 2.307 406 V HA -0.318 3.799 4.120 -0.004 0.000 0.245 406 V C 2.496 178.572 176.094 -0.030 0.000 1.045 406 V CA 1.702 63.945 62.300 -0.095 0.000 1.024 406 V CB -1.245 30.521 31.823 -0.095 0.000 0.651 406 V HN 0.451 nan 8.190 nan 0.000 0.449 407 A N -0.028 122.777 122.820 -0.025 0.000 1.933 407 A HA -0.233 4.085 4.320 -0.004 0.000 0.218 407 A C 2.323 179.922 177.584 0.025 0.000 1.175 407 A CA 1.782 53.862 52.037 0.072 0.000 0.628 407 A CB -0.499 18.486 19.000 -0.024 0.000 0.814 407 A HN 0.531 nan 8.150 nan 0.000 0.444 408 R N 0.212 120.640 120.500 -0.120 0.000 2.189 408 R HA -0.088 4.250 4.340 -0.004 0.000 0.223 408 R C 2.408 178.627 176.300 -0.135 0.000 1.092 408 R CA 1.320 57.327 56.100 -0.155 0.000 0.989 408 R CB -0.344 29.772 30.300 -0.307 0.000 0.876 408 R HN 0.710 nan 8.270 nan 0.000 0.457 409 S N -0.286 115.296 115.700 -0.196 0.000 2.474 409 S HA -0.132 4.336 4.470 -0.004 0.000 0.235 409 S C 1.372 175.740 174.600 -0.387 0.000 0.997 409 S CA 0.720 58.736 58.200 -0.306 0.000 0.949 409 S CB -0.190 62.762 63.200 -0.413 0.000 0.766 409 S HN 0.411 nan 8.310 nan 0.000 0.517 410 Y N 1.179 121.445 120.300 -0.056 0.000 2.466 410 Y HA 0.418 4.966 4.550 -0.003 0.000 0.272 410 Y C 2.017 177.891 175.900 -0.044 0.000 1.169 410 Y CA 0.039 58.112 58.100 -0.045 0.000 1.285 410 Y CB 0.281 38.716 38.460 -0.042 0.000 1.078 410 Y HN 0.450 nan 8.280 nan 0.000 0.523 411 G N 0.322 109.147 108.800 0.043 0.000 2.184 411 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.206 411 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.206 411 G C 0.172 175.074 174.900 0.004 0.000 0.995 411 G CA -0.305 44.802 45.100 0.012 0.000 0.651 411 G HN 0.191 nan 8.290 nan 0.000 0.511 412 I N 1.111 121.692 120.570 0.018 0.000 2.692 412 I HA 0.291 4.459 4.170 -0.004 0.000 0.284 412 I C 0.700 176.789 176.117 -0.048 0.000 1.159 412 I CA 0.666 61.964 61.300 -0.004 0.000 1.423 412 I CB 0.748 38.754 38.000 0.010 0.000 1.380 412 I HN 0.057 nan 8.210 nan 0.000 0.580 413 K N 4.150 124.524 120.400 -0.044 0.000 2.444 413 K HA 0.392 4.710 4.320 -0.004 0.000 0.252 413 K C -0.909 175.660 176.600 -0.051 0.000 0.993 413 K CA -1.103 55.146 56.287 -0.063 0.000 0.847 413 K CB 1.379 33.849 32.500 -0.050 0.000 1.340 413 K HN 0.368 nan 8.250 nan 0.000 0.446 414 N N 0.337 118.999 118.700 -0.063 0.000 2.492 414 N HA 0.153 4.891 4.740 -0.004 0.000 0.260 414 N C 0.951 176.447 175.510 -0.022 0.000 1.215 414 N CA 1.439 54.460 53.050 -0.049 0.000 0.923 414 N CB 0.908 39.354 38.487 -0.068 0.000 1.092 414 N HN 0.883 nan 8.380 nan 0.000 0.448 415 G N 0.577 109.382 108.800 0.009 0.000 2.234 415 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.235 415 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.235 415 G C 0.268 175.175 174.900 0.011 0.000 0.997 415 G CA 0.093 45.205 45.100 0.020 0.000 0.623 415 G HN 0.561 nan 8.290 nan 0.000 0.514 416 M N 0.761 120.371 119.600 0.016 0.000 2.241 416 M HA 0.543 5.020 4.480 -0.004 0.000 0.335 416 M C 0.071 176.479 176.300 0.180 0.000 1.122 416 M CA -0.671 54.639 55.300 0.015 0.000 1.164 416 M CB 0.372 32.980 32.600 0.013 0.000 1.459 416 M HN 0.178 nan 8.290 nan 0.000 0.461 417 W N 3.019 124.335 121.300 0.027 0.000 2.251 417 W HA 0.248 4.906 4.660 -0.003 0.000 0.329 417 W C 0.974 177.509 176.519 0.028 0.000 1.234 417 W CA -1.000 56.369 57.345 0.040 0.000 1.228 417 W CB 0.048 29.539 29.460 0.051 0.000 1.135 417 W HN 0.490 nan 8.180 nan 0.000 0.576 418 V N 2.173 122.231 119.914 0.240 0.000 2.324 418 V HA -0.361 3.757 4.120 -0.004 0.000 0.250 418 V C 2.265 178.431 176.094 0.120 0.000 1.060 418 V CA 2.839 65.215 62.300 0.127 0.000 1.042 418 V CB -1.155 30.711 31.823 0.073 0.000 0.650 418 V HN 0.724 nan 8.190 nan 0.000 0.450 419 S N -0.733 115.057 115.700 0.151 0.000 2.370 419 S HA -0.330 4.138 4.470 -0.004 0.000 0.226 419 S C 1.946 176.622 174.600 0.127 0.000 1.033 419 S CA 1.735 60.011 58.200 0.127 0.000 1.011 419 S CB -0.532 62.755 63.200 0.145 0.000 0.852 419 S HN 0.657 nan 8.310 nan 0.000 0.457 420 Q N 1.138 121.042 119.800 0.173 0.000 2.050 420 Q HA -0.080 4.258 4.340 -0.004 0.000 0.202 420 Q C 2.649 178.689 176.000 0.067 0.000 0.980 420 Q CA 1.592 57.461 55.803 0.110 0.000 0.840 420 Q CB -0.574 28.221 28.738 0.095 0.000 0.898 420 Q HN 0.745 nan 8.270 nan 0.000 0.424 421 A N 1.112 123.974 122.820 0.070 0.000 1.883 421 A HA -0.238 4.080 4.320 -0.004 0.000 0.217 421 A C 1.779 179.368 177.584 0.007 0.000 1.186 421 A CA 1.707 53.765 52.037 0.035 0.000 0.624 421 A CB -0.551 18.470 19.000 0.035 0.000 0.822 421 A HN 0.410 nan 8.150 nan 0.000 0.444 422 E N -0.283 119.924 120.200 0.011 0.000 2.153 422 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 422 E C 1.894 178.482 176.600 -0.021 0.000 0.988 422 E CA 1.220 57.611 56.400 -0.015 0.000 0.811 422 E CB -0.137 29.562 29.700 -0.001 0.000 0.746 422 E HN 0.601 nan 8.360 nan 0.000 0.466 423 K N 0.077 120.479 120.400 0.003 0.000 2.283 423 K HA -0.036 4.282 4.320 -0.004 0.000 0.202 423 K C 1.771 178.366 176.600 -0.008 0.000 1.048 423 K CA 0.861 57.149 56.287 0.002 0.000 0.948 423 K CB 0.044 32.556 32.500 0.020 0.000 0.742 423 K HN 0.157 nan 8.250 nan 0.000 0.458 424 M N 0.741 120.335 119.600 -0.010 0.000 2.595 424 M HA 0.054 4.532 4.480 -0.004 0.000 0.248 424 M C -0.009 176.262 176.300 -0.048 0.000 1.119 424 M CA 0.471 55.770 55.300 -0.000 0.000 1.079 424 M CB 0.123 32.743 32.600 0.033 0.000 1.472 424 M HN -0.007 nan 8.290 nan 0.000 0.501 425 L N 2.834 123.978 121.223 -0.131 0.000 2.276 425 L HA 0.349 4.687 4.340 -0.004 0.000 0.286 425 L C -1.810 174.952 176.870 -0.181 0.000 1.061 425 L CA -2.015 52.654 54.840 -0.286 0.000 0.807 425 L CB 0.169 42.031 42.059 -0.330 0.000 1.177 425 L HN -0.060 nan 8.230 nan 0.000 0.429 426 P HA 0.054 nan 4.420 nan 0.000 0.272 426 P C -0.733 176.522 177.300 -0.075 0.000 1.240 426 P CA -0.589 62.470 63.100 -0.067 0.000 0.791 426 P CB 0.480 32.182 31.700 0.003 0.000 0.978 427 N N 0.086 118.764 118.700 -0.037 0.000 2.359 427 N HA 0.213 4.951 4.740 -0.004 0.000 0.261 427 N C 1.495 176.988 175.510 -0.029 0.000 1.267 427 N CA 2.011 55.044 53.050 -0.029 0.000 0.864 427 N CB -0.578 37.902 38.487 -0.013 0.000 1.063 427 N HN 0.772 nan 8.380 nan 0.000 0.474 428 G N 1.670 110.450 108.800 -0.033 0.000 2.176 428 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.232 428 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.232 428 G C -0.144 174.733 174.900 -0.039 0.000 0.986 428 G CA -0.349 44.736 45.100 -0.025 0.000 0.643 428 G HN 0.496 nan 8.290 nan 0.000 0.522 429 I N 0.869 121.390 120.570 -0.081 0.000 2.436 429 I HA 0.658 4.826 4.170 -0.004 0.000 0.289 429 I C 0.360 176.403 176.117 -0.123 0.000 1.010 429 I CA -0.341 60.886 61.300 -0.122 0.000 1.098 429 I CB 1.431 39.280 38.000 -0.252 0.000 1.266 429 I HN 0.268 nan 8.210 nan 0.000 0.434 430 K N 6.671 127.024 120.400 -0.079 0.000 2.221 430 K HA 0.603 4.921 4.320 -0.004 0.000 0.258 430 K C -0.822 175.748 176.600 -0.050 0.000 0.944 430 K CA -0.604 55.651 56.287 -0.053 0.000 0.823 430 K CB 2.031 34.523 32.500 -0.014 0.000 1.113 430 K HN 0.640 nan 8.250 nan 0.000 0.431 431 L N 3.429 124.624 121.223 -0.046 0.000 2.367 431 L HA 0.437 4.775 4.340 -0.004 0.000 0.275 431 L C -0.424 176.447 176.870 0.001 0.000 1.129 431 L CA -0.409 54.410 54.840 -0.035 0.000 0.839 431 L CB 0.491 42.531 42.059 -0.032 0.000 1.133 431 L HN 0.679 nan 8.230 nan 0.000 0.453 432 I N 3.867 124.437 120.570 -0.000 0.000 2.339 432 I HA 0.172 4.340 4.170 -0.004 0.000 0.290 432 I C -0.043 176.052 176.117 -0.036 0.000 0.994 432 I CA -0.304 61.009 61.300 0.021 0.000 1.191 432 I CB 1.761 39.786 38.000 0.042 0.000 1.343 432 I HN 0.529 nan 8.210 nan 0.000 0.458 433 S N 7.549 123.230 115.700 -0.031 0.000 2.422 433 S HA 0.574 5.042 4.470 -0.004 0.000 0.308 433 S C -0.171 174.288 174.600 -0.234 0.000 1.097 433 S CA -0.570 57.578 58.200 -0.086 0.000 1.099 433 S CB 0.970 64.165 63.200 -0.009 0.000 0.976 433 S HN 0.354 nan 8.310 nan 0.000 0.471 434 L N 5.144 126.185 121.223 -0.303 0.000 2.344 434 L HA 0.587 4.925 4.340 -0.004 0.000 0.272 434 L C -1.994 174.699 176.870 -0.296 0.000 1.035 434 L CA -2.392 52.193 54.840 -0.425 0.000 0.807 434 L CB 1.425 43.263 42.059 -0.368 0.000 1.237 434 L HN 0.348 nan 8.230 nan 0.000 0.442 435 P HA 0.141 nan 4.420 nan 0.000 0.278 435 P C -1.363 175.761 177.300 -0.293 0.000 1.266 435 P CA -0.411 62.591 63.100 -0.162 0.000 0.807 435 P CB 0.568 32.257 31.700 -0.018 0.000 1.094 436 Y N -0.305 119.810 120.300 -0.309 0.000 2.336 436 Y HA 0.298 4.846 4.550 -0.004 0.000 0.331 436 Y C 1.318 176.745 175.900 -0.788 0.000 1.211 436 Y CA 0.668 58.412 58.100 -0.592 0.000 1.346 436 Y CB 0.472 38.325 38.460 -1.012 0.000 1.271 436 Y HN 0.260 nan 8.280 nan 0.000 0.538 437 T N -0.050 113.848 114.554 -1.094 0.000 3.317 437 T HA 0.297 4.644 4.350 -0.004 0.000 0.361 437 T C 0.445 174.196 174.700 -1.582 0.000 1.499 437 T CA -0.557 60.925 62.100 -1.030 0.000 1.529 437 T CB -0.868 67.542 68.868 -0.764 0.000 0.997 437 T HN 0.518 nan 8.240 nan 0.000 0.624 438 F N 1.541 120.984 119.950 -0.845 0.000 2.095 438 F HA -0.033 4.492 4.527 -0.004 0.000 0.298 438 F C 3.034 178.695 175.800 -0.232 0.000 1.104 438 F CA 1.915 59.602 58.000 -0.523 0.000 1.232 438 F CB -0.511 38.285 39.000 -0.340 0.000 0.987 438 F HN 0.610 nan 8.300 nan 0.000 0.475 439 E N 0.084 120.276 120.200 -0.013 0.000 2.077 439 E HA -0.221 4.127 4.350 -0.004 0.000 0.193 439 E C 1.895 178.457 176.600 -0.064 0.000 0.989 439 E CA 1.508 57.927 56.400 0.032 0.000 0.800 439 E CB -0.842 28.864 29.700 0.010 0.000 0.746 439 E HN 0.374 nan 8.360 nan 0.000 0.452 440 Q N -0.858 118.798 119.800 -0.240 0.000 2.119 440 Q HA -0.001 4.337 4.340 -0.004 0.000 0.201 440 Q C 2.184 178.091 176.000 -0.155 0.000 0.972 440 Q CA 1.182 56.855 55.803 -0.215 0.000 0.847 440 Q CB -0.438 28.126 28.738 -0.290 0.000 0.903 440 Q HN 0.781 nan 8.270 nan 0.000 0.433 441 F N 0.960 120.769 119.950 -0.234 0.000 2.161 441 F HA -0.245 4.280 4.527 -0.003 0.000 0.300 441 F C 2.705 178.378 175.800 -0.211 0.000 1.089 441 F CA 0.929 58.709 58.000 -0.368 0.000 1.282 441 F CB -0.116 38.597 39.000 -0.478 0.000 1.010 441 F HN 0.205 nan 8.300 nan 0.000 0.485 442 Q N 0.922 120.718 119.800 -0.008 0.000 2.079 442 Q HA -0.164 4.173 4.340 -0.004 0.000 0.200 442 Q C 2.232 178.241 176.000 0.016 0.000 0.974 442 Q CA 1.139 56.885 55.803 -0.094 0.000 0.840 442 Q CB -0.096 28.696 28.738 0.090 0.000 0.898 442 Q HN 0.474 nan 8.270 nan 0.000 0.430 443 L N 0.541 121.791 121.223 0.045 0.000 2.083 443 L HA -0.209 4.129 4.340 -0.004 0.000 0.209 443 L C 2.409 179.348 176.870 0.113 0.000 1.083 443 L CA 0.945 55.825 54.840 0.068 0.000 0.752 443 L CB -0.307 41.777 42.059 0.041 0.000 0.899 443 L HN 0.089 nan 8.230 nan 0.000 0.433 444 K N -0.647 119.832 120.400 0.131 0.000 2.097 444 K HA -0.107 4.211 4.320 -0.004 0.000 0.205 444 K C 2.329 179.105 176.600 0.293 0.000 1.050 444 K CA 1.363 57.790 56.287 0.233 0.000 0.938 444 K CB -0.569 32.090 32.500 0.265 0.000 0.718 444 K HN 0.177 nan 8.250 nan 0.000 0.442 445 S N 1.229 117.029 115.700 0.167 0.000 2.383 445 S HA -0.140 4.328 4.470 -0.004 0.000 0.227 445 S C 1.775 176.614 174.600 0.398 0.000 1.026 445 S CA 1.202 59.508 58.200 0.176 0.000 0.981 445 S CB 0.039 63.234 63.200 -0.008 0.000 0.818 445 S HN 0.326 nan 8.310 nan 0.000 0.472 446 E N 0.800 121.157 120.200 0.261 0.000 2.077 446 E HA -0.055 4.293 4.350 -0.004 0.000 0.193 446 E C 2.434 179.191 176.600 0.261 0.000 0.989 446 E CA 1.061 57.610 56.400 0.248 0.000 0.800 446 E CB -0.347 29.439 29.700 0.144 0.000 0.746 446 E HN 0.628 nan 8.360 nan 0.000 0.452 447 A N 1.110 124.075 122.820 0.241 0.000 1.883 447 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 447 A C 2.015 179.747 177.584 0.246 0.000 1.186 447 A CA 1.365 53.526 52.037 0.207 0.000 0.624 447 A CB -0.835 18.279 19.000 0.190 0.000 0.822 447 A HN 0.373 nan 8.150 nan 0.000 0.444 448 F N -0.498 119.553 119.950 0.168 0.000 2.043 448 F HA -0.260 4.264 4.527 -0.004 0.000 0.297 448 F C 2.156 177.959 175.800 0.004 0.000 1.121 448 F CA 2.077 60.123 58.000 0.078 0.000 1.199 448 F CB -0.722 38.395 39.000 0.195 0.000 0.968 448 F HN 0.302 nan 8.300 nan 0.000 0.478 449 Y N 0.756 121.111 120.300 0.091 0.000 2.242 449 Y HA -0.214 4.333 4.550 -0.004 0.000 0.291 449 Y C 2.994 178.852 175.900 -0.070 0.000 1.137 449 Y CA 1.671 59.711 58.100 -0.099 0.000 1.181 449 Y CB -0.741 37.758 38.460 0.065 0.000 0.989 449 Y HN 0.258 nan 8.280 nan 0.000 0.527 450 S N -1.687 114.102 115.700 0.148 0.000 2.387 450 S HA -0.164 4.304 4.470 -0.004 0.000 0.226 450 S C 1.937 176.552 174.600 0.025 0.000 1.026 450 S CA 1.480 59.728 58.200 0.082 0.000 0.972 450 S CB -0.964 62.284 63.200 0.081 0.000 0.814 450 S HN 0.343 nan 8.310 nan 0.000 0.477 451 T N 3.138 117.695 114.554 0.004 0.000 2.746 451 T HA 0.074 4.422 4.350 -0.004 0.000 0.267 451 T C 1.688 176.346 174.700 -0.070 0.000 1.039 451 T CA 1.455 63.538 62.100 -0.027 0.000 1.142 451 T CB -0.569 68.288 68.868 -0.019 0.000 0.866 451 T HN 0.307 nan 8.240 nan 0.000 0.444 452 L N 0.948 122.084 121.223 -0.145 0.000 1.994 452 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 452 L C 3.275 180.138 176.870 -0.012 0.000 1.071 452 L CA 1.999 56.769 54.840 -0.115 0.000 0.745 452 L CB -0.872 41.028 42.059 -0.266 0.000 0.892 452 L HN 0.270 nan 8.230 nan 0.000 0.431 453 K N 0.572 120.976 120.400 0.005 0.000 2.063 453 K HA -0.252 4.066 4.320 -0.004 0.000 0.208 453 K C 2.131 178.729 176.600 -0.003 0.000 1.048 453 K CA 1.983 58.285 56.287 0.024 0.000 0.928 453 K CB -1.064 31.456 32.500 0.033 0.000 0.713 453 K HN 0.350 nan 8.250 nan 0.000 0.442 454 R N -0.215 120.278 120.500 -0.012 0.000 2.091 454 R HA 0.003 4.340 4.340 -0.004 0.000 0.238 454 R C 0.612 176.885 176.300 -0.045 0.000 1.136 454 R CA 0.743 56.829 56.100 -0.022 0.000 0.959 454 R CB -0.646 29.645 30.300 -0.015 0.000 0.856 454 R HN 0.461 nan 8.270 nan 0.000 0.437 455 L N 1.450 122.633 121.223 -0.066 0.000 2.461 455 L HA 0.037 4.375 4.340 -0.004 0.000 0.272 455 L C 0.401 177.195 176.870 -0.127 0.000 1.197 455 L CA 0.174 54.949 54.840 -0.108 0.000 0.836 455 L CB 0.393 42.364 42.059 -0.148 0.000 1.105 455 L HN 0.283 nan 8.230 nan 0.000 0.477 456 N N 2.651 121.266 118.700 -0.143 0.000 3.114 456 N HA 0.288 5.025 4.740 -0.004 0.000 0.289 456 N C 0.553 175.938 175.510 -0.209 0.000 1.519 456 N CA -0.090 52.881 53.050 -0.131 0.000 1.026 456 N CB 0.606 39.043 38.487 -0.083 0.000 1.306 456 N HN 0.599 nan 8.380 nan 0.000 0.495 457 I N 0.003 120.356 120.570 -0.363 0.000 3.081 457 I HA 0.140 4.308 4.170 -0.004 0.000 0.274 457 I C -0.070 175.643 176.117 -0.672 0.000 1.178 457 I CA 0.594 61.505 61.300 -0.649 0.000 1.460 457 I CB 0.249 37.576 38.000 -1.121 0.000 1.137 457 I HN 0.118 nan 8.210 nan 0.000 0.443 458 F N 0.417 120.293 119.950 -0.123 0.000 2.458 458 F HA 0.348 4.871 4.527 -0.005 0.000 0.330 458 F C 1.292 177.070 175.800 -0.037 0.000 1.082 458 F CA -0.704 57.241 58.000 -0.093 0.000 0.995 458 F CB 0.682 39.618 39.000 -0.107 0.000 1.170 458 F HN -0.169 nan 8.300 nan 0.000 0.478 459 N N 0.931 119.756 118.700 0.209 0.000 2.376 459 N HA 0.013 4.750 4.740 -0.004 0.000 0.177 459 N C -0.710 174.877 175.510 0.128 0.000 1.024 459 N CA 0.623 53.751 53.050 0.130 0.000 0.893 459 N CB 0.413 38.971 38.487 0.119 0.000 0.980 459 N HN 0.314 nan 8.380 nan 0.000 0.439 460 L N -1.544 119.764 121.223 0.141 0.000 2.545 460 L HA 0.536 4.874 4.340 -0.004 0.000 0.258 460 L C -1.749 175.152 176.870 0.052 0.000 0.942 460 L CA -0.794 54.120 54.840 0.122 0.000 0.855 460 L CB 1.028 43.163 42.059 0.125 0.000 1.374 460 L HN -0.157 nan 8.230 nan 0.000 0.411 461 I N 4.127 124.768 120.570 0.117 0.000 2.420 461 I HA 0.410 4.578 4.170 -0.004 0.000 0.282 461 I C -0.838 175.342 176.117 0.106 0.000 1.019 461 I CA -0.412 60.913 61.300 0.042 0.000 1.130 461 I CB 1.635 39.688 38.000 0.088 0.000 1.262 461 I HN 0.524 nan 8.210 nan 0.000 0.454 462 L N 8.616 129.799 121.223 -0.066 0.000 2.257 462 L HA 0.420 4.758 4.340 -0.004 0.000 0.290 462 L C -2.131 174.702 176.870 -0.061 0.000 1.044 462 L CA -1.743 52.982 54.840 -0.191 0.000 0.810 462 L CB 0.812 42.712 42.059 -0.264 0.000 1.193 462 L HN 0.282 nan 8.230 nan 0.000 0.425 463 P HA 0.109 nan 4.420 nan 0.000 0.276 463 P C 0.102 177.430 177.300 0.046 0.000 1.235 463 P CA -0.249 62.945 63.100 0.156 0.000 0.772 463 P CB 1.961 33.670 31.700 0.015 0.000 0.871 464 I N 0.825 121.453 120.570 0.097 0.000 3.445 464 I HA 0.120 4.288 4.170 -0.004 0.000 0.288 464 I C 1.335 177.498 176.117 0.077 0.000 1.198 464 I CA 0.799 62.121 61.300 0.037 0.000 1.417 464 I CB -0.410 37.601 38.000 0.017 0.000 1.205 464 I HN 0.409 nan 8.210 nan 0.000 0.448 465 S N -0.569 115.209 115.700 0.130 0.000 2.672 465 S HA 0.378 4.846 4.470 -0.004 0.000 0.271 465 S C 0.572 175.255 174.600 0.138 0.000 1.171 465 S CA -0.591 57.680 58.200 0.118 0.000 0.817 465 S CB 0.655 63.894 63.200 0.065 0.000 1.150 465 S HN 0.082 nan 8.310 nan 0.000 0.478 466 I N 1.436 122.060 120.570 0.090 0.000 2.530 466 I HA -0.087 4.081 4.170 -0.004 0.000 0.257 466 I C 0.572 176.470 176.117 -0.366 0.000 1.179 466 I CA 2.247 63.523 61.300 -0.040 0.000 1.440 466 I CB -0.282 37.659 38.000 -0.099 0.000 1.087 466 I HN 0.792 nan 8.210 nan 0.000 0.440 467 D N -0.218 119.849 120.400 -0.556 0.000 2.650 467 D HA 0.110 4.748 4.640 -0.004 0.000 0.265 467 D C 0.118 176.113 176.300 -0.507 0.000 1.339 467 D CA -0.212 53.179 54.000 -1.015 0.000 0.816 467 D CB 0.104 39.887 40.800 -1.695 0.000 1.091 467 D HN 0.427 nan 8.370 nan 0.000 0.483 468 E N 0.097 120.183 120.200 -0.189 0.000 2.335 468 E HA 0.608 4.956 4.350 -0.004 0.000 0.280 468 E C -2.006 174.695 176.600 0.167 0.000 0.918 468 E CA -0.853 55.563 56.400 0.027 0.000 0.765 468 E CB 2.055 31.794 29.700 0.065 0.000 1.218 468 E HN 0.127 nan 8.360 nan 0.000 0.425 469 A N 2.921 125.838 122.820 0.162 0.000 2.486 469 A HA 0.589 4.907 4.320 -0.004 0.000 0.300 469 A C -1.451 176.018 177.584 -0.193 0.000 1.048 469 A CA -0.616 51.440 52.037 0.032 0.000 0.696 469 A CB 2.000 21.002 19.000 0.003 0.000 1.278 469 A HN 0.327 nan 8.150 nan 0.000 0.405 470 V N 1.640 121.386 119.914 -0.280 0.000 2.318 470 V HA 0.289 4.407 4.120 -0.004 0.000 0.271 470 V C -0.376 175.524 176.094 -0.324 0.000 1.030 470 V CA -0.385 61.692 62.300 -0.373 0.000 0.844 470 V CB 0.331 31.927 31.823 -0.377 0.000 1.015 470 V HN 0.947 nan 8.190 nan 0.000 0.460 471 C N 5.422 124.457 119.300 -0.442 0.000 2.341 471 C HA 0.743 5.201 4.460 -0.004 0.000 0.338 471 C C 0.231 174.945 174.990 -0.459 0.000 1.257 471 C CA -0.868 57.682 59.018 -0.781 0.000 1.883 471 C CB 0.973 27.520 27.740 -1.989 0.000 2.334 471 C HN 0.601 nan 8.230 nan 0.000 0.524 472 V N 3.939 123.725 119.914 -0.212 0.000 2.495 472 V HA 0.545 4.663 4.120 -0.004 0.000 0.298 472 V C -0.097 176.160 176.094 0.272 0.000 1.031 472 V CA -0.624 61.715 62.300 0.065 0.000 0.871 472 V CB 1.380 33.193 31.823 -0.016 0.000 0.988 472 V HN 0.818 nan 8.190 nan 0.000 0.432 473 R N 4.028 124.744 120.500 0.359 0.000 2.387 473 R HA 0.637 4.975 4.340 -0.004 0.000 0.314 473 R C -1.070 175.393 176.300 0.270 0.000 0.958 473 R CA -0.624 55.656 56.100 0.300 0.000 0.846 473 R CB 2.121 32.591 30.300 0.282 0.000 1.147 473 R HN 0.608 nan 8.270 nan 0.000 0.447 474 I N 4.276 124.968 120.570 0.203 0.000 2.342 474 I HA 0.211 4.379 4.170 -0.004 0.000 0.291 474 I C -0.061 176.148 176.117 0.154 0.000 1.010 474 I CA -0.533 60.887 61.300 0.201 0.000 1.308 474 I CB 1.090 39.186 38.000 0.161 0.000 1.400 474 I HN 0.316 nan 8.210 nan 0.000 0.488 475 I N 8.518 129.179 120.570 0.152 0.000 2.330 475 I HA 0.361 4.529 4.170 -0.004 0.000 0.289 475 I C -2.142 174.021 176.117 0.078 0.000 1.001 475 I CA -2.631 58.733 61.300 0.107 0.000 1.193 475 I CB 0.681 38.746 38.000 0.109 0.000 1.345 475 I HN 0.223 nan 8.210 nan 0.000 0.461 476 P HA 0.188 nan 4.420 nan 0.000 0.275 476 P C -0.418 176.902 177.300 0.033 0.000 1.228 476 P CA -0.208 62.919 63.100 0.045 0.000 0.786 476 P CB 0.413 32.134 31.700 0.035 0.000 0.927 485 L N 3.381 124.634 121.223 0.050 0.000 2.017 485 L HA 0.224 4.562 4.340 -0.004 0.000 0.208 485 L C 1.966 178.886 176.870 0.085 0.000 1.073 485 L CA 2.432 57.301 54.840 0.050 0.000 0.745 485 L CB -1.081 41.007 42.059 0.048 0.000 0.894 485 L HN 0.345 nan 8.230 nan 0.000 0.432 486 N N 0.500 119.287 118.700 0.145 0.000 2.132 486 N HA -0.222 4.516 4.740 -0.004 0.000 0.191 486 N C 1.805 177.391 175.510 0.127 0.000 1.015 486 N CA 1.772 54.962 53.050 0.232 0.000 0.864 486 N CB -0.526 38.093 38.487 0.220 0.000 1.006 486 N HN 0.598 nan 8.380 nan 0.000 0.430 487 A N 1.333 124.194 122.820 0.069 0.000 1.897 487 A HA -0.055 4.263 4.320 -0.004 0.000 0.215 487 A C 2.269 179.773 177.584 -0.134 0.000 1.181 487 A CA 0.951 52.971 52.037 -0.029 0.000 0.620 487 A CB -0.329 18.759 19.000 0.147 0.000 0.821 487 A HN 0.227 nan 8.150 nan 0.000 0.443 488 R N -0.453 120.024 120.500 -0.037 0.000 2.081 488 R HA -0.041 4.297 4.340 -0.004 0.000 0.235 488 R C 2.022 178.274 176.300 -0.080 0.000 1.131 488 R CA 1.411 57.481 56.100 -0.051 0.000 0.960 488 R CB -0.526 29.760 30.300 -0.023 0.000 0.856 488 R HN 0.493 nan 8.270 nan 0.000 0.436 489 L N -0.207 120.988 121.223 -0.047 0.000 2.017 489 L HA -0.247 4.091 4.340 -0.004 0.000 0.208 489 L C 2.635 179.468 176.870 -0.063 0.000 1.073 489 L CA 1.106 55.907 54.840 -0.066 0.000 0.745 489 L CB -0.539 41.494 42.059 -0.044 0.000 0.894 489 L HN 0.326 nan 8.230 nan 0.000 0.432 490 C N 0.040 119.303 119.300 -0.063 0.000 2.413 490 C HA -0.176 4.282 4.460 -0.004 0.000 0.277 490 C C 2.651 177.471 174.990 -0.283 0.000 1.265 490 C CA 0.906 59.809 59.018 -0.191 0.000 1.752 490 C CB -0.835 26.537 27.740 -0.613 0.000 1.998 490 C HN 0.511 nan 8.230 nan 0.000 0.489 491 E N 0.021 120.024 120.200 -0.329 0.000 2.152 491 E HA -0.191 4.157 4.350 -0.004 0.000 0.192 491 E C 2.148 178.700 176.600 -0.080 0.000 0.983 491 E CA 0.761 57.059 56.400 -0.171 0.000 0.818 491 E CB -0.165 29.469 29.700 -0.110 0.000 0.758 491 E HN 0.670 nan 8.360 nan 0.000 0.467 492 E N 0.800 120.951 120.200 -0.082 0.000 2.028 492 E HA -0.161 4.187 4.350 -0.004 0.000 0.190 492 E C 2.094 178.669 176.600 -0.042 0.000 0.984 492 E CA 0.675 57.041 56.400 -0.057 0.000 0.800 492 E CB 0.050 29.703 29.700 -0.078 0.000 0.758 492 E HN 0.178 nan 8.360 nan 0.000 0.448 493 I N 0.622 121.163 120.570 -0.049 0.000 2.163 493 I HA -0.317 3.851 4.170 -0.004 0.000 0.243 493 I C 2.667 178.790 176.117 0.010 0.000 1.085 493 I CA 1.301 62.590 61.300 -0.018 0.000 1.347 493 I CB -0.276 37.736 38.000 0.019 0.000 1.044 493 I HN 0.055 nan 8.210 nan 0.000 0.408 494 R N 0.010 120.517 120.500 0.011 0.000 2.091 494 R HA -0.194 4.144 4.340 -0.004 0.000 0.238 494 R C 2.431 178.763 176.300 0.053 0.000 1.136 494 R CA 1.177 57.295 56.100 0.029 0.000 0.959 494 R CB -0.283 30.032 30.300 0.025 0.000 0.856 494 R HN 0.374 nan 8.270 nan 0.000 0.437 495 Q N 0.551 120.373 119.800 0.036 0.000 2.046 495 Q HA -0.138 4.200 4.340 -0.004 0.000 0.200 495 Q C 1.921 177.995 176.000 0.124 0.000 0.975 495 Q CA 1.460 57.309 55.803 0.075 0.000 0.836 495 Q CB 0.093 28.853 28.738 0.035 0.000 0.896 495 Q HN 0.337 nan 8.270 nan 0.000 0.428 496 E N 0.179 120.418 120.200 0.064 0.000 2.110 496 E HA -0.121 4.227 4.350 -0.004 0.000 0.193 496 E C 2.174 178.815 176.600 0.068 0.000 0.988 496 E CA 0.662 57.094 56.400 0.053 0.000 0.804 496 E CB -0.116 29.591 29.700 0.011 0.000 0.745 496 E HN 0.398 nan 8.360 nan 0.000 0.458 497 I N 0.437 121.050 120.570 0.070 0.000 2.315 497 I HA -0.233 3.935 4.170 -0.004 0.000 0.248 497 I C 2.323 178.509 176.117 0.114 0.000 1.117 497 I CA 0.644 61.988 61.300 0.073 0.000 1.404 497 I CB -0.216 37.810 38.000 0.044 0.000 1.071 497 I HN -0.014 nan 8.210 nan 0.000 0.419 498 F N 1.736 121.681 119.950 -0.009 0.000 2.126 498 F HA -0.286 4.239 4.527 -0.004 0.000 0.299 498 F C 2.509 178.324 175.800 0.026 0.000 1.096 498 F CA 1.839 59.843 58.000 0.007 0.000 1.255 498 F CB -0.274 38.730 39.000 0.006 0.000 0.997 498 F HN 0.069 nan 8.300 nan 0.000 0.479 499 Q N -0.459 119.384 119.800 0.072 0.000 2.083 499 Q HA -0.031 4.307 4.340 -0.004 0.000 0.198 499 Q C 2.473 178.448 176.000 -0.042 0.000 0.969 499 Q CA 1.155 56.938 55.803 -0.034 0.000 0.838 499 Q CB -0.787 27.981 28.738 0.051 0.000 0.900 499 Q HN 0.533 nan 8.270 nan 0.000 0.436 500 G N -0.435 108.372 108.800 0.012 0.000 2.559 500 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.216 500 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.216 500 G C 1.193 176.118 174.900 0.042 0.000 1.126 500 G CA 1.084 46.201 45.100 0.029 0.000 0.778 500 G HN 0.225 nan 8.290 nan 0.000 0.543 501 T N -0.616 113.953 114.554 0.025 0.000 2.990 501 T HA 0.229 4.577 4.350 -0.004 0.000 0.250 501 T C 0.911 175.589 174.700 -0.036 0.000 1.041 501 T CA 0.312 62.448 62.100 0.061 0.000 1.010 501 T CB 0.231 69.178 68.868 0.132 0.000 1.003 501 T HN 0.406 nan 8.240 nan 0.000 0.499 502 N N -0.091 118.510 118.700 -0.165 0.000 1.327 502 N HA -0.151 4.587 4.740 -0.004 0.000 0.169 502 N C 0.985 176.219 175.510 -0.460 0.000 0.889 502 N CA 1.127 54.021 53.050 -0.260 0.000 1.043 502 N CB -1.481 36.925 38.487 -0.135 0.000 1.357 502 N HN 0.276 nan 8.380 nan 0.000 0.510 503 G N -0.456 108.154 108.800 -0.317 0.000 2.687 503 G HA2 0.033 3.991 3.960 -0.004 0.000 0.209 503 G HA3 0.033 3.991 3.960 -0.004 0.000 0.209 503 G C 0.310 175.148 174.900 -0.102 0.000 1.146 503 G CA 1.025 45.938 45.100 -0.311 0.000 0.787 503 G HN 0.623 nan 8.290 nan 0.000 0.532 504 C N -0.171 119.114 119.300 -0.025 0.000 2.466 504 C HA 0.625 5.083 4.460 -0.004 0.000 0.379 504 C C 0.707 175.867 174.990 0.284 0.000 1.251 504 C CA -0.630 58.507 59.018 0.199 0.000 2.263 504 C CB 1.015 28.980 27.740 0.375 0.000 2.511 504 C HN 0.194 nan 8.230 nan 0.000 0.573 505 T N 1.459 116.159 114.554 0.242 0.000 2.888 505 T HA 0.610 4.958 4.350 -0.004 0.000 0.284 505 T C -0.726 173.963 174.700 -0.017 0.000 1.017 505 T CA -0.278 61.913 62.100 0.151 0.000 1.022 505 T CB 1.541 70.499 68.868 0.150 0.000 1.013 505 T HN 0.557 nan 8.240 nan 0.000 0.465 506 V N 2.098 121.970 119.914 -0.070 0.000 2.841 506 V HA 0.669 4.787 4.120 -0.004 0.000 0.310 506 V C -0.586 175.503 176.094 -0.009 0.000 1.090 506 V CA -0.406 61.814 62.300 -0.132 0.000 0.930 506 V CB 2.589 34.264 31.823 -0.245 0.000 1.014 506 V HN 0.952 nan 8.190 nan 0.000 0.425 507 S N 5.178 120.892 115.700 0.023 0.000 2.664 507 S HA 0.777 5.245 4.470 -0.004 0.000 0.304 507 S C -0.834 173.828 174.600 0.104 0.000 1.099 507 S CA -0.517 57.719 58.200 0.060 0.000 1.003 507 S CB 1.593 64.814 63.200 0.034 0.000 1.092 507 S HN 0.547 nan 8.310 nan 0.000 0.525 508 I N 1.025 121.682 120.570 0.144 0.000 2.569 508 I HA 0.508 4.676 4.170 -0.004 0.000 0.290 508 I C 0.097 176.297 176.117 0.137 0.000 1.088 508 I CA -0.662 60.741 61.300 0.171 0.000 1.047 508 I CB 2.228 40.360 38.000 0.221 0.000 1.237 508 I HN 0.715 nan 8.210 nan 0.000 0.421 509 G N 3.816 112.673 108.800 0.095 0.000 2.417 509 G HA2 0.533 4.491 3.960 -0.004 0.000 0.320 509 G HA3 0.533 4.491 3.960 -0.004 0.000 0.320 509 G C -1.377 173.481 174.900 -0.071 0.000 1.204 509 G CA -0.396 44.718 45.100 0.023 0.000 0.923 509 G HN 0.685 nan 8.290 nan 0.000 0.466 510 C N 2.589 121.766 119.300 -0.205 0.000 2.396 510 C HA 0.908 5.366 4.460 -0.004 0.000 0.321 510 C C 0.100 174.775 174.990 -0.525 0.000 1.233 510 C CA -0.203 58.520 59.018 -0.493 0.000 1.440 510 C CB 0.519 27.825 27.740 -0.724 0.000 2.110 510 C HN 0.932 nan 8.230 nan 0.000 0.473 511 S N 2.404 117.755 115.700 -0.581 0.000 2.703 511 S HA 0.483 4.951 4.470 -0.004 0.000 0.273 511 S C -0.529 173.691 174.600 -0.635 0.000 1.178 511 S CA 0.026 57.726 58.200 -0.834 0.000 0.838 511 S CB 1.371 64.288 63.200 -0.471 0.000 1.178 511 S HN 0.861 nan 8.310 nan 0.000 0.494 512 D N 0.694 120.758 120.400 -0.561 0.000 2.368 512 D HA 0.253 4.891 4.640 -0.004 0.000 0.218 512 D C 0.158 176.458 176.300 0.000 0.000 1.112 512 D CA -0.020 53.905 54.000 -0.125 0.000 0.834 512 D CB -0.143 40.720 40.800 0.105 0.000 0.953 512 D HN 0.376 nan 8.370 nan 0.000 0.505 513 S N -0.952 114.738 115.700 -0.016 0.000 2.595 513 S HA 0.441 4.909 4.470 -0.004 0.000 0.281 513 S C 0.918 175.542 174.600 0.040 0.000 1.117 513 S CA -0.884 57.352 58.200 0.061 0.000 0.873 513 S CB 1.610 64.829 63.200 0.032 0.000 1.108 513 S HN -0.023 nan 8.310 nan 0.000 0.477 514 L N 1.052 122.306 121.223 0.052 0.000 2.056 514 L HA -0.079 4.259 4.340 -0.004 0.000 0.207 514 L C 2.318 179.210 176.870 0.037 0.000 1.078 514 L CA 0.937 55.798 54.840 0.035 0.000 0.749 514 L CB -0.734 41.325 42.059 0.001 0.000 0.901 514 L HN 0.660 nan 8.230 nan 0.000 0.433 515 V N -0.079 119.848 119.914 0.021 0.000 2.287 515 V HA -0.304 3.814 4.120 -0.004 0.000 0.248 515 V C 2.380 178.468 176.094 -0.011 0.000 1.053 515 V CA 1.691 63.997 62.300 0.010 0.000 1.027 515 V CB -0.618 31.219 31.823 0.023 0.000 0.646 515 V HN 0.354 nan 8.190 nan 0.000 0.447 516 L N 0.144 121.356 121.223 -0.018 0.000 2.141 516 L HA -0.125 4.213 4.340 -0.004 0.000 0.209 516 L C 2.784 179.619 176.870 -0.058 0.000 1.094 516 L CA 1.397 56.207 54.840 -0.049 0.000 0.763 516 L CB -0.803 41.184 42.059 -0.120 0.000 0.908 516 L HN 0.396 nan 8.230 nan 0.000 0.437 517 A N -0.313 122.472 122.820 -0.059 0.000 1.933 517 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 517 A C 2.455 180.019 177.584 -0.034 0.000 1.175 517 A CA 1.300 53.313 52.037 -0.041 0.000 0.628 517 A CB -0.451 18.561 19.000 0.020 0.000 0.814 517 A HN 0.215 nan 8.150 nan 0.000 0.444 518 R N -0.349 120.119 120.500 -0.053 0.000 2.090 518 R HA 0.046 4.384 4.340 -0.004 0.000 0.228 518 R C 1.951 178.158 176.300 -0.156 0.000 1.110 518 R CA 1.124 57.100 56.100 -0.207 0.000 0.973 518 R CB -0.548 29.661 30.300 -0.150 0.000 0.869 518 R HN 0.598 nan 8.270 nan 0.000 0.440 519 L N -0.179 120.970 121.223 -0.123 0.000 2.109 519 L HA -0.048 4.290 4.340 -0.004 0.000 0.207 519 L C 2.583 179.500 176.870 0.078 0.000 1.086 519 L CA 1.091 55.810 54.840 -0.201 0.000 0.760 519 L CB -0.479 41.305 42.059 -0.458 0.000 0.910 519 L HN 0.132 nan 8.230 nan 0.000 0.437 520 A N 0.042 122.929 122.820 0.113 0.000 1.969 520 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 520 A C 2.194 179.828 177.584 0.083 0.000 1.169 520 A CA 1.405 53.538 52.037 0.159 0.000 0.635 520 A CB -0.561 18.476 19.000 0.061 0.000 0.810 520 A HN 0.321 nan 8.150 nan 0.000 0.445 521 L N -0.264 120.967 121.223 0.012 0.000 2.012 521 L HA -0.152 4.186 4.340 -0.004 0.000 0.210 521 L C 2.248 179.131 176.870 0.020 0.000 1.073 521 L CA 2.672 57.505 54.840 -0.011 0.000 0.748 521 L CB -0.536 41.442 42.059 -0.135 0.000 0.891 521 L HN 0.256 nan 8.230 nan 0.000 0.431 522 K N -0.050 120.377 120.400 0.046 0.000 2.032 522 K HA -0.247 4.071 4.320 -0.004 0.000 0.209 522 K C 2.242 178.890 176.600 0.080 0.000 1.048 522 K CA 2.491 58.836 56.287 0.098 0.000 0.927 522 K CB -0.725 31.889 32.500 0.190 0.000 0.712 522 K HN 0.509 nan 8.250 nan 0.000 0.441 523 M N -0.796 118.864 119.600 0.099 0.000 2.296 523 M HA -0.067 4.411 4.480 -0.004 0.000 0.265 523 M C 1.664 177.936 176.300 -0.046 0.000 1.064 523 M CA 1.759 57.034 55.300 -0.042 0.000 1.109 523 M CB 0.002 32.578 32.600 -0.040 0.000 1.396 523 M HN 0.148 nan 8.290 nan 0.000 0.430 524 A N -0.299 122.515 122.820 -0.010 0.000 2.021 524 A HA -0.024 4.294 4.320 -0.004 0.000 0.216 524 A C 1.806 179.356 177.584 -0.055 0.000 1.163 524 A CA 1.063 53.077 52.037 -0.038 0.000 0.676 524 A CB -0.373 18.630 19.000 0.006 0.000 0.818 524 A HN 0.446 nan 8.150 nan 0.000 0.453 525 K N 0.109 120.491 120.400 -0.029 0.000 2.054 525 K HA -0.190 4.128 4.320 -0.004 0.000 0.227 525 K C -1.783 174.694 176.600 -0.206 0.000 1.019 525 K CA 2.005 58.266 56.287 -0.043 0.000 0.978 525 K CB -1.691 30.848 32.500 0.065 0.000 0.782 525 K HN 0.257 nan 8.250 nan 0.000 0.454 526 P HA 0.001 nan 4.420 nan 0.000 0.257 526 P C -1.140 175.994 177.300 -0.278 0.000 1.359 526 P CA 0.394 63.169 63.100 -0.541 0.000 1.239 526 P CB -0.468 30.972 31.700 -0.435 0.000 1.549 527 N N 2.098 120.674 118.700 -0.207 0.000 2.642 527 N HA -0.188 4.550 4.740 -0.004 0.000 0.269 527 N C -0.083 175.388 175.510 -0.064 0.000 1.073 527 N CA 1.416 54.407 53.050 -0.099 0.000 0.748 527 N CB -1.039 37.392 38.487 -0.093 0.000 0.894 527 N HN 0.502 nan 8.380 nan 0.000 0.548 528 G N -0.174 108.612 108.800 -0.024 0.000 2.561 528 G HA2 0.583 4.541 3.960 -0.004 0.000 0.310 528 G HA3 0.583 4.541 3.960 -0.004 0.000 0.310 528 G C -1.619 173.355 174.900 0.123 0.000 1.292 528 G CA -0.265 44.843 45.100 0.014 0.000 0.811 528 G HN 0.737 nan 8.290 nan 0.000 0.482 529 Y N -0.959 119.332 120.300 -0.014 0.000 2.588 529 Y HA 0.824 5.371 4.550 -0.004 0.000 0.343 529 Y C -1.005 174.892 175.900 -0.004 0.000 1.065 529 Y CA -1.464 56.638 58.100 0.003 0.000 1.038 529 Y CB 2.129 40.605 38.460 0.027 0.000 1.297 529 Y HN 0.642 nan 8.280 nan 0.000 0.467 530 N N 2.175 120.934 118.700 0.098 0.000 2.287 530 N HA 0.388 5.126 4.740 -0.004 0.000 0.289 530 N C -0.986 174.562 175.510 0.064 0.000 1.066 530 N CA -0.457 52.601 53.050 0.014 0.000 0.841 530 N CB 2.268 40.767 38.487 0.020 0.000 1.599 530 N HN 0.949 nan 8.380 nan 0.000 0.476 531 I N 0.803 121.407 120.570 0.057 0.000 2.731 531 I HA 0.016 4.184 4.170 -0.004 0.000 0.235 531 I C 0.088 176.170 176.117 -0.058 0.000 1.064 531 I CA 0.561 61.874 61.300 0.022 0.000 1.439 531 I CB -0.271 37.805 38.000 0.128 0.000 1.255 531 I HN 0.612 nan 8.210 nan 0.000 0.446 532 T N 2.704 117.251 114.554 -0.012 0.000 2.109 532 T HA -0.198 4.150 4.350 -0.004 0.000 0.561 532 T C -0.574 174.001 174.700 -0.208 0.000 0.876 532 T CA 0.262 62.280 62.100 -0.136 0.000 2.982 532 T CB -1.465 67.242 68.868 -0.268 0.000 1.780 532 T HN 0.025 nan 8.240 nan 0.000 0.436 533 F N 1.414 121.254 119.950 -0.184 0.000 2.411 533 F HA 0.482 5.008 4.527 -0.001 0.000 0.324 533 F C 1.960 177.661 175.800 -0.166 0.000 1.086 533 F CA -1.297 56.617 58.000 -0.143 0.000 1.028 533 F CB 0.742 39.683 39.000 -0.098 0.000 1.284 533 F HN 0.230 nan 8.300 nan 0.000 0.501 534 K N -0.040 120.411 120.400 0.085 0.000 2.173 534 K HA -0.175 4.143 4.320 -0.004 0.000 0.207 534 K C 1.666 178.272 176.600 0.010 0.000 1.046 534 K CA 1.896 58.195 56.287 0.020 0.000 0.929 534 K CB -0.235 32.294 32.500 0.048 0.000 0.720 534 K HN 0.620 nan 8.250 nan 0.000 0.453 535 S N 0.155 115.878 115.700 0.039 0.000 2.603 535 S HA 0.072 4.540 4.470 -0.004 0.000 0.220 535 S C 0.951 175.533 174.600 -0.030 0.000 0.967 535 S CA 0.152 58.353 58.200 0.001 0.000 0.920 535 S CB 0.082 63.275 63.200 -0.012 0.000 0.773 535 S HN 0.199 nan 8.310 nan 0.000 0.529 536 N N 1.173 119.837 118.700 -0.061 0.000 2.236 536 N HA 0.305 5.043 4.740 -0.004 0.000 0.196 536 N C -0.201 175.174 175.510 -0.225 0.000 1.114 536 N CA -0.022 52.959 53.050 -0.115 0.000 0.859 536 N CB 0.124 38.548 38.487 -0.106 0.000 0.982 536 N HN 0.444 nan 8.380 nan 0.000 0.493 537 L N 1.493 122.576 121.223 -0.234 0.000 2.490 537 L HA 0.064 4.402 4.340 -0.004 0.000 0.274 537 L C 0.849 177.666 176.870 -0.089 0.000 1.201 537 L CA 0.214 54.882 54.840 -0.287 0.000 0.869 537 L CB 0.351 42.347 42.059 -0.105 0.000 1.123 537 L HN 0.096 nan 8.230 nan 0.000 0.484 538 S N 0.594 116.255 115.700 -0.065 0.000 2.671 538 S HA 0.324 4.791 4.470 -0.004 0.000 0.277 538 S C 0.285 175.012 174.600 0.212 0.000 1.165 538 S CA -0.948 57.302 58.200 0.082 0.000 0.822 538 S CB 1.717 64.945 63.200 0.046 0.000 1.150 538 S HN 0.616 nan 8.310 nan 0.000 0.479 539 E N 0.353 120.688 120.200 0.224 0.000 2.152 539 E HA -0.042 4.306 4.350 -0.004 0.000 0.192 539 E C 2.338 179.067 176.600 0.215 0.000 0.983 539 E CA 1.193 57.759 56.400 0.277 0.000 0.818 539 E CB -0.301 29.507 29.700 0.180 0.000 0.758 539 E HN 0.854 nan 8.360 nan 0.000 0.467 540 E N 0.762 121.043 120.200 0.134 0.000 2.150 540 E HA -0.192 4.156 4.350 -0.004 0.000 0.193 540 E C 1.511 178.152 176.600 0.069 0.000 0.985 540 E CA 1.073 57.520 56.400 0.078 0.000 0.814 540 E CB -0.922 28.804 29.700 0.044 0.000 0.752 540 E HN 0.334 nan 8.360 nan 0.000 0.466 541 F N -1.089 118.808 119.950 -0.088 0.000 2.234 541 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 541 F C 2.054 177.803 175.800 -0.085 0.000 1.087 541 F CA 1.465 59.357 58.000 -0.180 0.000 1.340 541 F CB -0.161 38.639 39.000 -0.333 0.000 1.031 541 F HN 0.324 nan 8.300 nan 0.000 0.500 542 W N -0.171 121.283 121.300 0.257 0.000 2.443 542 W HA -0.089 4.568 4.660 -0.006 0.000 0.296 542 W C 2.672 179.249 176.519 0.097 0.000 1.202 542 W CA 0.864 58.339 57.345 0.216 0.000 1.312 542 W CB -0.567 29.010 29.460 0.196 0.000 1.120 542 W HN -0.235 nan 8.180 nan 0.000 0.536 543 S N -0.004 115.865 115.700 0.283 0.000 2.465 543 S HA -0.192 4.276 4.470 -0.004 0.000 0.241 543 S C 1.789 176.378 174.600 -0.018 0.000 1.000 543 S CA 1.580 59.855 58.200 0.125 0.000 0.964 543 S CB -0.541 62.709 63.200 0.083 0.000 0.763 543 S HN 0.325 nan 8.310 nan 0.000 0.512 544 S N 0.026 115.602 115.700 -0.208 0.000 2.593 544 S HA 0.230 4.698 4.470 -0.004 0.000 0.217 544 S C 0.129 174.374 174.600 -0.591 0.000 0.966 544 S CA -0.362 57.558 58.200 -0.467 0.000 0.914 544 S CB -0.275 62.490 63.200 -0.724 0.000 0.776 544 S HN 0.272 nan 8.310 nan 0.000 0.523 545 F N 2.190 122.095 119.950 -0.076 0.000 2.469 545 F HA 0.536 5.061 4.527 -0.004 0.000 0.332 545 F C 0.683 176.488 175.800 0.008 0.000 1.103 545 F CA -1.267 56.705 58.000 -0.047 0.000 0.979 545 F CB 1.256 40.235 39.000 -0.035 0.000 1.137 545 F HN -0.246 nan 8.300 nan 0.000 0.463 546 K N 2.854 123.373 120.400 0.197 0.000 2.138 546 K HA 0.256 4.574 4.320 -0.004 0.000 0.251 546 K C 1.087 177.757 176.600 0.117 0.000 1.015 546 K CA -0.361 56.001 56.287 0.124 0.000 0.917 546 K CB 0.913 33.464 32.500 0.085 0.000 1.021 546 K HN 0.701 nan 8.250 nan 0.000 0.485 547 L N 0.874 122.140 121.223 0.071 0.000 2.083 547 L HA -0.214 4.123 4.340 -0.004 0.000 0.209 547 L C 1.543 178.424 176.870 0.019 0.000 1.083 547 L CA 1.376 56.234 54.840 0.030 0.000 0.752 547 L CB -0.552 41.516 42.059 0.014 0.000 0.899 547 L HN 0.681 nan 8.230 nan 0.000 0.433 548 D N -1.540 118.878 120.400 0.030 0.000 2.332 548 D HA -0.119 4.519 4.640 -0.004 0.000 0.244 548 D C 0.928 177.241 176.300 0.021 0.000 1.136 548 D CA 0.254 54.265 54.000 0.018 0.000 0.884 548 D CB -0.286 40.528 40.800 0.023 0.000 0.906 548 D HN 0.250 nan 8.370 nan 0.000 0.520 549 D N 0.211 120.632 120.400 0.036 0.000 2.347 549 D HA 0.080 4.718 4.640 -0.004 0.000 0.213 549 D C 0.825 177.097 176.300 -0.046 0.000 0.985 549 D CA -0.006 54.013 54.000 0.031 0.000 0.879 549 D CB 0.681 41.562 40.800 0.135 0.000 0.919 549 D HN 0.312 nan 8.370 nan 0.000 0.526 550 L N 1.932 123.127 121.223 -0.045 0.000 2.426 550 L HA 0.163 4.501 4.340 -0.004 0.000 0.271 550 L C -1.986 174.857 176.870 -0.044 0.000 1.169 550 L CA -1.477 53.325 54.840 -0.062 0.000 0.836 550 L CB 0.537 42.560 42.059 -0.061 0.000 1.112 550 L HN -0.306 nan 8.230 nan 0.000 0.465 551 P HA 0.097 nan 4.420 nan 0.000 0.271 551 P C 0.610 177.897 177.300 -0.022 0.000 1.216 551 P CA 0.460 63.545 63.100 -0.024 0.000 0.776 551 P CB 1.031 32.723 31.700 -0.014 0.000 0.881 552 G N 1.125 109.915 108.800 -0.016 0.000 2.199 552 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.254 552 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.254 552 G C -0.138 174.744 174.900 -0.029 0.000 0.982 552 G CA -0.112 44.976 45.100 -0.020 0.000 0.632 552 G HN 0.505 nan 8.290 nan 0.000 0.529 553 V N 1.107 121.002 119.914 -0.030 0.000 2.357 553 V HA 0.786 4.904 4.120 -0.004 0.000 0.284 553 V C 0.912 176.987 176.094 -0.032 0.000 1.018 553 V CA 0.185 62.463 62.300 -0.037 0.000 0.841 553 V CB 1.065 32.868 31.823 -0.035 0.000 0.991 553 V HN 0.736 nan 8.190 nan 0.000 0.437 554 G N 2.298 111.061 108.800 -0.062 0.000 3.119 554 G HA2 0.335 4.292 3.960 -0.004 0.000 0.206 554 G HA3 0.335 4.292 3.960 -0.004 0.000 0.206 554 G C 0.938 175.787 174.900 -0.084 0.000 1.313 554 G CA 0.217 45.287 45.100 -0.050 0.000 1.010 554 G HN 0.733 nan 8.290 nan 0.000 0.578 555 H N -0.343 118.727 119.070 -0.001 0.000 2.290 555 H HA -0.123 4.431 4.556 -0.003 0.000 0.298 555 H C 2.231 177.558 175.328 -0.001 0.000 1.087 555 H CA 2.210 58.256 56.048 -0.003 0.000 1.291 555 H CB -0.961 28.796 29.762 -0.009 0.000 1.369 555 H HN 0.311 nan 8.280 nan 0.000 0.492 556 S N 0.666 115.957 115.700 -0.683 0.000 2.356 556 S HA -0.137 4.330 4.470 -0.004 0.000 0.223 556 S C 2.258 176.771 174.600 -0.145 0.000 1.032 556 S CA 1.666 59.701 58.200 -0.276 0.000 1.005 556 S CB -0.805 62.227 63.200 -0.281 0.000 0.867 556 S HN 0.544 nan 8.310 nan 0.000 0.449 557 T N 3.050 117.510 114.554 -0.157 0.000 2.720 557 T HA -0.002 4.346 4.350 -0.004 0.000 0.268 557 T C 1.697 176.373 174.700 -0.039 0.000 1.037 557 T CA 1.077 63.130 62.100 -0.078 0.000 1.144 557 T CB -0.539 68.288 68.868 -0.069 0.000 0.864 557 T HN 0.231 nan 8.240 nan 0.000 0.444 558 L N 0.760 121.961 121.223 -0.037 0.000 1.989 558 L HA -0.163 4.175 4.340 -0.004 0.000 0.211 558 L C 2.794 179.669 176.870 0.009 0.000 1.071 558 L CA 1.766 56.606 54.840 0.001 0.000 0.749 558 L CB -0.525 41.544 42.059 0.017 0.000 0.890 558 L HN 0.320 nan 8.230 nan 0.000 0.431 559 S N -0.396 115.307 115.700 0.004 0.000 2.382 559 S HA -0.221 4.247 4.470 -0.004 0.000 0.228 559 S C 2.011 176.605 174.600 -0.011 0.000 1.027 559 S CA 1.305 59.510 58.200 0.008 0.000 0.991 559 S CB -0.178 63.036 63.200 0.022 0.000 0.823 559 S HN 0.443 nan 8.310 nan 0.000 0.469 560 R N 0.332 120.818 120.500 -0.024 0.000 2.075 560 R HA 0.106 4.444 4.340 -0.004 0.000 0.232 560 R C 2.440 178.710 176.300 -0.050 0.000 1.126 560 R CA 1.479 57.552 56.100 -0.044 0.000 0.963 560 R CB -0.573 29.701 30.300 -0.044 0.000 0.858 560 R HN 0.397 nan 8.270 nan 0.000 0.435 561 L N 0.859 122.089 121.223 0.012 0.000 2.042 561 L HA -0.202 4.136 4.340 -0.004 0.000 0.210 561 L C 2.243 179.166 176.870 0.088 0.000 1.076 561 L CA 1.506 56.414 54.840 0.113 0.000 0.749 561 L CB -0.407 41.743 42.059 0.151 0.000 0.893 561 L HN 0.272 nan 8.230 nan 0.000 0.432 562 E N -0.726 119.494 120.200 0.033 0.000 2.072 562 E HA -0.210 4.138 4.350 -0.004 0.000 0.191 562 E C 2.340 178.923 176.600 -0.029 0.000 0.985 562 E CA 1.392 57.800 56.400 0.013 0.000 0.801 562 E CB -0.064 29.642 29.700 0.010 0.000 0.750 562 E HN 0.293 nan 8.360 nan 0.000 0.452 563 S N -0.210 115.455 115.700 -0.059 0.000 2.402 563 S HA -0.121 4.347 4.470 -0.004 0.000 0.229 563 S C 1.978 176.482 174.600 -0.160 0.000 1.021 563 S CA 1.582 59.731 58.200 -0.084 0.000 0.974 563 S CB -0.139 63.017 63.200 -0.073 0.000 0.800 563 S HN 0.179 nan 8.310 nan 0.000 0.484 564 T N 0.615 114.993 114.554 -0.294 0.000 2.894 564 T HA 0.171 4.519 4.350 -0.004 0.000 0.258 564 T C 0.388 174.704 174.700 -0.641 0.000 1.043 564 T CA 0.799 62.548 62.100 -0.584 0.000 1.141 564 T CB -0.248 68.011 68.868 -1.015 0.000 0.873 564 T HN 0.493 nan 8.240 nan 0.000 0.449 565 F N 1.506 121.444 119.950 -0.019 0.000 2.963 565 F HA 0.364 4.890 4.527 -0.003 0.000 0.321 565 F C 0.223 175.997 175.800 -0.042 0.000 1.234 565 F CA -1.032 56.955 58.000 -0.021 0.000 1.296 565 F CB -0.229 38.763 39.000 -0.013 0.000 0.981 565 F HN -0.038 nan 8.300 nan 0.000 0.507 566 D N 1.449 121.882 120.400 0.055 0.000 2.803 566 D HA -0.247 4.391 4.640 -0.004 0.000 0.233 566 D C 0.075 176.358 176.300 -0.028 0.000 1.182 566 D CA 0.693 54.702 54.000 0.016 0.000 0.726 566 D CB -0.942 39.873 40.800 0.025 0.000 0.987 566 D HN 0.307 nan 8.370 nan 0.000 0.412 567 S N -0.311 115.362 115.700 -0.044 0.000 3.255 567 S HA -0.173 4.295 4.470 -0.004 0.000 0.358 567 S C -2.128 172.249 174.600 -0.372 0.000 0.915 567 S CA 0.503 58.619 58.200 -0.140 0.000 1.335 567 S CB -0.494 62.647 63.200 -0.098 0.000 0.938 567 S HN 0.499 nan 8.310 nan 0.000 0.550 568 P HA 0.238 nan 4.420 nan 0.000 0.280 568 P C 0.466 177.572 177.300 -0.323 0.000 1.244 568 P CA -0.302 62.648 63.100 -0.250 0.000 0.784 568 P CB 0.538 32.189 31.700 -0.082 0.000 0.913 569 H N -0.260 118.830 119.070 0.032 0.000 2.563 569 H HA 0.127 4.681 4.556 -0.004 0.000 0.264 569 H C 1.008 176.355 175.328 0.033 0.000 0.957 569 H CA 0.471 56.536 56.048 0.028 0.000 1.173 569 H CB 0.411 30.185 29.762 0.021 0.000 1.420 569 H HN 0.514 nan 8.280 nan 0.000 0.551 570 S N -0.702 115.063 115.700 0.108 0.000 2.651 570 S HA 0.307 4.775 4.470 -0.004 0.000 0.279 570 S C 0.891 175.538 174.600 0.077 0.000 1.148 570 S CA -0.825 57.442 58.200 0.112 0.000 0.837 570 S CB 1.406 64.678 63.200 0.120 0.000 1.138 570 S HN 0.021 nan 8.310 nan 0.000 0.478 571 L N 1.364 122.669 121.223 0.137 0.000 2.131 571 L HA -0.080 4.258 4.340 -0.004 0.000 0.210 571 L C 2.731 179.551 176.870 -0.085 0.000 1.092 571 L CA 1.287 56.139 54.840 0.021 0.000 0.759 571 L CB -0.632 41.530 42.059 0.172 0.000 0.903 571 L HN 0.838 nan 8.230 nan 0.000 0.435 572 N N 0.028 118.785 118.700 0.095 0.000 2.188 572 N HA -0.201 4.537 4.740 -0.004 0.000 0.184 572 N C 1.239 176.736 175.510 -0.022 0.000 1.018 572 N CA 1.317 54.401 53.050 0.057 0.000 0.858 572 N CB 0.145 38.752 38.487 0.200 0.000 0.989 572 N HN 0.293 nan 8.380 nan 0.000 0.426 573 D N 1.098 121.495 120.400 -0.004 0.000 2.144 573 D HA -0.110 4.528 4.640 -0.004 0.000 0.200 573 D C 1.929 178.184 176.300 -0.076 0.000 0.978 573 D CA 0.239 54.225 54.000 -0.023 0.000 0.833 573 D CB -0.188 40.604 40.800 -0.014 0.000 0.961 573 D HN 0.284 nan 8.370 nan 0.000 0.470 574 L N 1.094 122.243 121.223 -0.124 0.000 2.044 574 L HA -0.093 4.245 4.340 -0.004 0.000 0.205 574 L C 2.401 179.154 176.870 -0.195 0.000 1.075 574 L CA 1.173 55.887 54.840 -0.211 0.000 0.747 574 L CB -0.194 41.709 42.059 -0.260 0.000 0.903 574 L HN 0.038 nan 8.230 nan 0.000 0.435 575 R N -0.090 120.279 120.500 -0.219 0.000 2.189 575 R HA -0.158 4.179 4.340 -0.004 0.000 0.223 575 R C 1.778 178.082 176.300 0.007 0.000 1.092 575 R CA 1.088 57.139 56.100 -0.083 0.000 0.989 575 R CB -0.225 29.863 30.300 -0.353 0.000 0.876 575 R HN 0.307 nan 8.270 nan 0.000 0.457 576 K N 0.216 120.581 120.400 -0.057 0.000 2.305 576 K HA 0.046 4.364 4.320 -0.004 0.000 0.199 576 K C 1.818 178.373 176.600 -0.074 0.000 1.047 576 K CA 0.776 57.029 56.287 -0.057 0.000 0.976 576 K CB 0.260 32.740 32.500 -0.033 0.000 0.765 576 K HN 0.261 nan 8.250 nan 0.000 0.474 577 R N -0.351 120.101 120.500 -0.080 0.000 2.195 577 R HA 0.043 4.381 4.340 -0.004 0.000 0.197 577 R C 0.613 176.826 176.300 -0.145 0.000 0.990 577 R CA -0.099 55.950 56.100 -0.085 0.000 1.048 577 R CB 0.016 30.291 30.300 -0.042 0.000 0.997 577 R HN 0.148 nan 8.270 nan 0.000 0.502 578 Y N 1.773 121.809 120.300 -0.439 0.000 2.457 578 Y HA 0.208 4.756 4.550 -0.005 0.000 0.341 578 Y C -0.105 175.687 175.900 -0.180 0.000 1.240 578 Y CA -0.613 57.175 58.100 -0.521 0.000 1.437 578 Y CB 0.634 38.662 38.460 -0.720 0.000 1.328 578 Y HN -0.159 nan 8.280 nan 0.000 0.588 579 T N 3.473 117.958 114.554 -0.116 0.000 2.861 579 T HA 0.279 4.627 4.350 -0.004 0.000 0.287 579 T C 0.362 175.143 174.700 0.134 0.000 1.003 579 T CA -0.923 61.098 62.100 -0.131 0.000 0.977 579 T CB 1.720 70.583 68.868 -0.008 0.000 0.996 579 T HN 0.826 nan 8.240 nan 0.000 0.448 580 L N 1.896 123.202 121.223 0.139 0.000 1.997 580 L HA -0.079 4.259 4.340 -0.004 0.000 0.216 580 L C 1.819 178.786 176.870 0.162 0.000 1.074 580 L CA 2.154 57.143 54.840 0.248 0.000 0.763 580 L CB -1.182 40.927 42.059 0.083 0.000 0.890 580 L HN 0.798 nan 8.230 nan 0.000 0.434 581 D N -0.203 120.254 120.400 0.095 0.000 2.133 581 D HA -0.216 4.422 4.640 -0.004 0.000 0.192 581 D C 2.176 178.542 176.300 0.111 0.000 1.001 581 D CA 1.798 55.844 54.000 0.076 0.000 0.844 581 D CB -0.380 40.448 40.800 0.046 0.000 0.944 581 D HN 0.523 nan 8.370 nan 0.000 0.447 582 A N 0.393 123.313 122.820 0.168 0.000 1.930 582 A HA -0.096 4.222 4.320 -0.004 0.000 0.217 582 A C 2.283 180.024 177.584 0.262 0.000 1.175 582 A CA 0.719 52.872 52.037 0.193 0.000 0.627 582 A CB -0.717 18.456 19.000 0.289 0.000 0.815 582 A HN 0.232 nan 8.150 nan 0.000 0.443 583 L N -0.468 121.001 121.223 0.410 0.000 1.955 583 L HA -0.255 4.083 4.340 -0.004 0.000 0.213 583 L C 2.630 179.609 176.870 0.181 0.000 1.072 583 L CA 2.180 57.254 54.840 0.390 0.000 0.755 583 L CB -0.425 41.808 42.059 0.291 0.000 0.888 583 L HN 0.395 nan 8.230 nan 0.000 0.432 584 K N -0.498 119.979 120.400 0.128 0.000 2.089 584 K HA -0.245 4.073 4.320 -0.004 0.000 0.210 584 K C 2.007 178.633 176.600 0.042 0.000 1.048 584 K CA 1.650 57.976 56.287 0.065 0.000 0.926 584 K CB -0.316 32.210 32.500 0.044 0.000 0.714 584 K HN 0.431 nan 8.250 nan 0.000 0.448 585 A N 0.659 123.504 122.820 0.042 0.000 1.933 585 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 585 A C 2.216 179.793 177.584 -0.011 0.000 1.175 585 A CA 2.028 54.070 52.037 0.009 0.000 0.628 585 A CB -0.583 18.417 19.000 0.000 0.000 0.814 585 A HN 0.295 nan 8.150 nan 0.000 0.444 586 S N -0.661 115.032 115.700 -0.011 0.000 2.357 586 S HA -0.090 4.377 4.470 -0.004 0.000 0.221 586 S C 1.616 176.203 174.600 -0.021 0.000 1.031 586 S CA 2.013 60.184 58.200 -0.048 0.000 0.982 586 S CB -0.348 62.792 63.200 -0.101 0.000 0.853 586 S HN 1.035 nan 8.310 nan 0.000 0.458 587 V N -2.335 117.586 119.914 0.012 0.000 3.477 587 V HA 0.708 4.826 4.120 -0.004 0.000 0.297 587 V C 0.630 176.724 176.094 0.000 0.000 1.433 587 V CA 0.299 62.601 62.300 0.004 0.000 1.052 587 V CB -0.524 31.308 31.823 0.015 0.000 0.895 587 V HN 0.736 nan 8.190 nan 0.000 0.438 588 G N 0.883 109.687 108.800 0.006 0.000 2.497 588 G HA2 0.085 4.043 3.960 -0.004 0.000 0.686 588 G HA3 0.085 4.043 3.960 -0.004 0.000 0.686 588 G C 0.257 175.163 174.900 0.010 0.000 1.288 588 G CA 0.326 45.428 45.100 0.003 0.000 0.899 588 G HN 1.183 nan 8.290 nan 0.000 0.608 589 S N -0.251 115.453 115.700 0.007 0.000 2.371 589 S HA 0.101 4.569 4.470 -0.004 0.000 0.219 589 S C 2.013 176.617 174.600 0.006 0.000 1.040 589 S CA 1.487 59.691 58.200 0.008 0.000 0.958 589 S CB -0.149 63.053 63.200 0.003 0.000 0.860 589 S HN 0.689 nan 8.310 nan 0.000 0.487 590 K N 1.256 121.658 120.400 0.003 0.000 2.044 590 K HA -0.019 4.299 4.320 -0.004 0.000 0.210 590 K C 2.149 178.751 176.600 0.004 0.000 1.049 590 K CA 1.311 57.600 56.287 0.003 0.000 0.927 590 K CB -0.756 31.746 32.500 0.003 0.000 0.713 590 K HN 0.376 nan 8.250 nan 0.000 0.443 591 L N 0.255 121.479 121.223 0.001 0.000 2.056 591 L HA -0.115 4.223 4.340 -0.004 0.000 0.207 591 L C 2.339 179.209 176.870 0.001 0.000 1.078 591 L CA 1.604 56.442 54.840 -0.003 0.000 0.749 591 L CB -0.867 41.187 42.059 -0.008 0.000 0.901 591 L HN 0.275 nan 8.230 nan 0.000 0.433 592 G N -0.284 108.524 108.800 0.013 0.000 2.440 592 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.218 592 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.218 592 G C 1.464 176.387 174.900 0.038 0.000 1.154 592 G CA 0.981 46.100 45.100 0.030 0.000 0.767 592 G HN 0.252 nan 8.290 nan 0.000 0.552 593 M N 0.768 120.383 119.600 0.024 0.000 2.117 593 M HA 0.080 4.558 4.480 -0.004 0.000 0.262 593 M C 2.305 178.639 176.300 0.056 0.000 1.065 593 M CA 1.677 56.990 55.300 0.021 0.000 1.114 593 M CB -0.475 32.121 32.600 -0.006 0.000 1.361 593 M HN 0.291 nan 8.290 nan 0.000 0.408 594 K N -0.307 120.109 120.400 0.027 0.000 2.057 594 K HA -0.144 4.174 4.320 -0.004 0.000 0.207 594 K C 1.851 178.450 176.600 -0.001 0.000 1.049 594 K CA 1.670 57.968 56.287 0.017 0.000 0.931 594 K CB -0.292 32.208 32.500 0.001 0.000 0.714 594 K HN 0.429 nan 8.250 nan 0.000 0.440 595 I N 0.141 120.693 120.570 -0.031 0.000 2.252 595 I HA -0.256 3.912 4.170 -0.004 0.000 0.245 595 I C 2.437 178.455 176.117 -0.166 0.000 1.102 595 I CA 1.470 62.702 61.300 -0.115 0.000 1.385 595 I CB -0.423 37.486 38.000 -0.151 0.000 1.064 595 I HN 0.359 nan 8.210 nan 0.000 0.414 596 H N 1.355 120.310 119.070 -0.193 0.000 2.289 596 H HA -0.207 4.347 4.556 -0.005 0.000 0.296 596 H C 2.208 177.500 175.328 -0.060 0.000 1.091 596 H CA 2.089 58.053 56.048 -0.140 0.000 1.274 596 H CB -0.097 29.676 29.762 0.018 0.000 1.364 596 H HN 0.166 nan 8.280 nan 0.000 0.490 597 L N -0.300 121.012 121.223 0.149 0.000 2.046 597 L HA -0.141 4.197 4.340 -0.004 0.000 0.208 597 L C 2.936 179.822 176.870 0.027 0.000 1.077 597 L CA 0.900 55.803 54.840 0.106 0.000 0.747 597 L CB -0.718 41.409 42.059 0.112 0.000 0.896 597 L HN 0.464 nan 8.230 nan 0.000 0.432 598 A N 0.166 122.986 122.820 -0.000 0.000 1.948 598 A HA -0.188 4.130 4.320 -0.004 0.000 0.220 598 A C 2.153 179.760 177.584 0.038 0.000 1.177 598 A CA 1.489 53.537 52.037 0.017 0.000 0.636 598 A CB -0.774 18.216 19.000 -0.017 0.000 0.815 598 A HN 0.414 nan 8.150 nan 0.000 0.449 599 L N -1.199 119.937 121.223 -0.145 0.000 2.622 599 L HA -0.087 4.251 4.340 -0.004 0.000 0.233 599 L C 1.623 178.462 176.870 -0.053 0.000 1.156 599 L CA 0.652 55.309 54.840 -0.306 0.000 0.866 599 L CB -0.189 41.539 42.059 -0.552 0.000 0.980 599 L HN 0.514 nan 8.230 nan 0.000 0.448 600 Q N -0.968 118.854 119.800 0.037 0.000 2.139 600 Q HA 0.239 4.577 4.340 -0.004 0.000 0.219 600 Q C 1.125 177.201 176.000 0.126 0.000 0.805 600 Q CA 0.369 56.223 55.803 0.085 0.000 1.024 600 Q CB 1.348 30.100 28.738 0.024 0.000 1.163 600 Q HN 0.355 nan 8.270 nan 0.000 0.485 601 G N 1.299 110.202 108.800 0.173 0.000 2.153 601 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.252 601 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.252 601 G C -0.113 174.831 174.900 0.073 0.000 0.994 601 G CA 0.180 45.352 45.100 0.120 0.000 0.698 601 G HN 0.323 nan 8.290 nan 0.000 0.521 602 Q N 0.193 120.037 119.800 0.073 0.000 2.306 602 Q HA 0.498 4.836 4.340 -0.004 0.000 0.265 602 Q C -0.786 175.249 176.000 0.058 0.000 1.022 602 Q CA -0.946 54.897 55.803 0.066 0.000 0.853 602 Q CB 1.438 30.220 28.738 0.074 0.000 1.327 602 Q HN 0.261 nan 8.270 nan 0.000 0.449 603 D N 2.110 122.543 120.400 0.055 0.000 2.302 603 D HA 0.047 4.685 4.640 -0.004 0.000 0.248 603 D C -0.506 175.817 176.300 0.038 0.000 1.094 603 D CA -0.082 53.940 54.000 0.037 0.000 0.897 603 D CB 0.858 41.673 40.800 0.026 0.000 1.200 603 D HN 0.468 nan 8.370 nan 0.000 0.429 604 D N 1.168 121.583 120.400 0.024 0.000 2.354 604 D HA 0.020 4.658 4.640 -0.004 0.000 0.247 604 D C 0.757 177.069 176.300 0.019 0.000 1.138 604 D CA -0.379 53.638 54.000 0.028 0.000 0.958 604 D CB 1.412 42.225 40.800 0.020 0.000 1.144 604 D HN 0.080 nan 8.370 nan 0.000 0.458 605 E N 0.474 120.695 120.200 0.035 0.000 2.038 605 E HA -0.221 4.127 4.350 -0.004 0.000 0.195 605 E C 1.585 178.190 176.600 0.009 0.000 1.000 605 E CA 1.224 57.649 56.400 0.041 0.000 0.803 605 E CB -0.361 29.380 29.700 0.068 0.000 0.750 605 E HN 0.643 nan 8.360 nan 0.000 0.448 606 E N 0.914 121.119 120.200 0.009 0.000 2.086 606 E HA -0.192 4.156 4.350 -0.004 0.000 0.205 606 E C 2.070 178.653 176.600 -0.030 0.000 1.027 606 E CA 2.005 58.403 56.400 -0.004 0.000 0.830 606 E CB -0.459 29.241 29.700 -0.001 0.000 0.751 606 E HN 0.068 nan 8.360 nan 0.000 0.456 607 S N -0.410 115.269 115.700 -0.036 0.000 2.400 607 S HA -0.112 4.356 4.470 -0.004 0.000 0.232 607 S C 1.859 176.389 174.600 -0.116 0.000 1.025 607 S CA 1.145 59.309 58.200 -0.059 0.000 0.993 607 S CB -0.242 62.934 63.200 -0.041 0.000 0.808 607 S HN 0.271 nan 8.310 nan 0.000 0.478 608 L N 0.790 121.923 121.223 -0.150 0.000 2.395 608 L HA 0.048 4.386 4.340 -0.004 0.000 0.218 608 L C 2.161 178.807 176.870 -0.373 0.000 1.130 608 L CA 0.642 55.280 54.840 -0.335 0.000 0.826 608 L CB -0.290 41.520 42.059 -0.415 0.000 0.941 608 L HN 0.204 nan 8.230 nan 0.000 0.451 609 K N 0.393 120.700 120.400 -0.154 0.000 2.152 609 K HA -0.205 4.113 4.320 -0.004 0.000 0.206 609 K C 2.031 178.578 176.600 -0.089 0.000 1.048 609 K CA 1.308 57.559 56.287 -0.060 0.000 0.933 609 K CB -0.188 32.308 32.500 -0.007 0.000 0.721 609 K HN 0.292 nan 8.250 nan 0.000 0.447 610 I N 1.146 121.635 120.570 -0.135 0.000 2.700 610 I HA -0.250 3.918 4.170 -0.004 0.000 0.261 610 I C 1.461 177.478 176.117 -0.166 0.000 1.219 610 I CA 1.139 62.353 61.300 -0.143 0.000 1.463 610 I CB 0.174 38.080 38.000 -0.156 0.000 1.092 610 I HN 0.191 nan 8.210 nan 0.000 0.452 611 L N -1.339 119.744 121.223 -0.235 0.000 2.357 611 L HA -0.054 4.284 4.340 -0.004 0.000 0.211 611 L C 1.898 178.772 176.870 0.007 0.000 1.075 611 L CA 0.476 55.183 54.840 -0.222 0.000 0.830 611 L CB -0.456 41.337 42.059 -0.444 0.000 0.996 611 L HN 0.154 nan 8.230 nan 0.000 0.467 612 Y N -0.952 119.324 120.300 -0.040 0.000 2.546 612 Y HA 0.030 4.577 4.550 -0.005 0.000 0.287 612 Y C 0.126 176.028 175.900 0.003 0.000 1.158 612 Y CA -0.257 57.840 58.100 -0.005 0.000 1.307 612 Y CB 0.616 39.083 38.460 0.011 0.000 1.036 612 Y HN 0.078 nan 8.280 nan 0.000 0.532 613 D N -1.202 119.276 120.400 0.130 0.000 2.492 613 D HA 0.070 4.708 4.640 -0.004 0.000 0.229 613 D C -2.401 173.919 176.300 0.033 0.000 1.345 613 D CA -1.170 52.881 54.000 0.084 0.000 0.912 613 D CB 1.050 41.898 40.800 0.081 0.000 1.526 613 D HN -0.145 nan 8.370 nan 0.000 0.505 614 P HA -0.064 nan 4.420 nan 0.000 0.218 614 P C 1.186 178.485 177.300 -0.003 0.000 1.152 614 P CA 0.562 63.631 63.100 -0.052 0.000 0.826 614 P CB 0.631 32.270 31.700 -0.102 0.000 0.790 615 K N 0.167 120.626 120.400 0.099 0.000 2.147 615 K HA -0.143 4.175 4.320 -0.004 0.000 0.205 615 K C 2.467 179.101 176.600 0.057 0.000 1.049 615 K CA 1.971 58.327 56.287 0.114 0.000 0.936 615 K CB -0.450 32.121 32.500 0.119 0.000 0.722 615 K HN 0.213 nan 8.250 nan 0.000 0.446 616 E N 0.976 121.199 120.200 0.040 0.000 2.086 616 E HA -0.046 4.302 4.350 -0.004 0.000 0.190 616 E C 2.084 178.690 176.600 0.010 0.000 0.975 616 E CA 1.032 57.449 56.400 0.028 0.000 0.813 616 E CB -0.790 28.928 29.700 0.031 0.000 0.768 616 E HN 0.077 nan 8.360 nan 0.000 0.457 617 V N 0.928 120.837 119.914 -0.008 0.000 2.407 617 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 617 V C 2.565 178.635 176.094 -0.039 0.000 1.055 617 V CA 1.608 63.891 62.300 -0.029 0.000 1.049 617 V CB -0.319 31.471 31.823 -0.056 0.000 0.662 617 V HN 0.546 nan 8.190 nan 0.000 0.455 618 L N -0.687 120.504 121.223 -0.053 0.000 2.554 618 L HA 0.073 4.411 4.340 -0.004 0.000 0.226 618 L C 1.066 177.934 176.870 -0.004 0.000 1.137 618 L CA 0.104 54.912 54.840 -0.054 0.000 0.863 618 L CB -0.189 41.803 42.059 -0.113 0.000 0.985 618 L HN 0.326 nan 8.230 nan 0.000 0.451 619 Q N 1.385 121.192 119.800 0.011 0.000 2.293 619 Q HA 0.078 4.415 4.340 -0.004 0.000 0.263 619 Q C 0.232 176.243 176.000 0.018 0.000 1.002 619 Q CA 0.113 55.930 55.803 0.023 0.000 0.910 619 Q CB 0.565 29.319 28.738 0.027 0.000 1.185 619 Q HN 0.063 nan 8.270 nan 0.000 0.401 620 R N 3.417 123.930 120.500 0.021 0.000 2.522 620 R HA -0.041 4.297 4.340 -0.004 0.000 0.284 620 R C -0.246 176.073 176.300 0.030 0.000 1.032 620 R CA 0.679 56.792 56.100 0.022 0.000 1.049 620 R CB 0.469 30.784 30.300 0.024 0.000 0.956 620 R HN 0.647 nan 8.270 nan 0.000 0.422 621 K N 1.005 121.425 120.400 0.033 0.000 2.380 621 K HA 0.097 4.415 4.320 -0.004 0.000 0.198 621 K C -0.437 176.197 176.600 0.055 0.000 1.070 621 K CA 0.149 56.460 56.287 0.040 0.000 1.040 621 K CB 0.969 33.489 32.500 0.033 0.000 0.903 621 K HN 0.724 nan 8.250 nan 0.000 0.549 622 S N -0.193 115.542 115.700 0.059 0.000 2.625 622 S HA 0.679 5.147 4.470 -0.004 0.000 0.271 622 S C -1.822 172.821 174.600 0.072 0.000 1.161 622 S CA -1.055 57.193 58.200 0.081 0.000 0.820 622 S CB 1.818 65.062 63.200 0.074 0.000 1.137 622 S HN -0.012 nan 8.310 nan 0.000 0.470 623 L N 1.354 122.628 121.223 0.085 0.000 2.482 623 L HA 0.897 5.234 4.340 -0.004 0.000 0.263 623 L C -0.830 175.991 176.870 -0.081 0.000 0.957 623 L CA 0.518 55.371 54.840 0.021 0.000 0.836 623 L CB 1.812 43.909 42.059 0.063 0.000 1.324 623 L HN 1.416 nan 8.230 nan 0.000 0.406 624 S N 3.992 119.648 115.700 -0.074 0.000 2.615 624 S HA 0.795 5.262 4.470 -0.004 0.000 0.268 624 S C -1.061 173.546 174.600 0.011 0.000 1.146 624 S CA -0.614 57.532 58.200 -0.089 0.000 0.818 624 S CB 0.837 64.024 63.200 -0.021 0.000 1.111 624 S HN 1.036 nan 8.310 nan 0.000 0.465 625 I N -1.196 119.405 120.570 0.051 0.000 2.740 625 I HA 0.851 5.019 4.170 -0.004 0.000 0.303 625 I C -1.535 174.691 176.117 0.182 0.000 1.044 625 I CA -0.528 60.871 61.300 0.164 0.000 1.064 625 I CB 2.255 40.391 38.000 0.226 0.000 1.249 625 I HN 0.598 nan 8.210 nan 0.000 0.433 626 D N 5.505 126.056 120.400 0.253 0.000 2.375 626 D HA 0.394 5.032 4.640 -0.004 0.000 0.241 626 D C -1.272 175.235 176.300 0.344 0.000 1.361 626 D CA -0.172 53.977 54.000 0.248 0.000 0.995 626 D CB 1.787 42.702 40.800 0.192 0.000 1.312 626 D HN 0.407 nan 8.370 nan 0.000 0.576 627 I N 2.883 123.663 120.570 0.350 0.000 2.330 627 I HA 0.326 4.494 4.170 -0.004 0.000 0.289 627 I C 0.628 176.895 176.117 0.251 0.000 1.001 627 I CA -0.426 61.100 61.300 0.377 0.000 1.193 627 I CB 1.212 39.458 38.000 0.410 0.000 1.345 627 I HN 0.261 nan 8.210 nan 0.000 0.461 628 N N 4.803 123.666 118.700 0.271 0.000 2.305 628 N HA 0.075 4.812 4.740 -0.004 0.000 0.248 628 N C -0.877 174.776 175.510 0.239 0.000 1.290 628 N CA -0.075 53.099 53.050 0.207 0.000 0.873 628 N CB 1.288 39.907 38.487 0.221 0.000 1.261 628 N HN 0.641 nan 8.380 nan 0.000 0.504 629 W N 0.063 121.343 121.300 -0.034 0.000 2.998 629 W HA 0.470 5.128 4.660 -0.003 0.000 0.335 629 W C 0.757 177.140 176.519 -0.226 0.000 1.110 629 W CA -0.062 57.235 57.345 -0.080 0.000 1.230 629 W CB 1.142 30.638 29.460 0.059 0.000 1.405 629 W HN 0.158 nan 8.180 nan 0.000 0.493 630 G N 3.511 111.768 108.800 -0.905 0.000 2.155 630 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.257 630 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.257 630 G C -0.407 174.044 174.900 -0.749 0.000 0.983 630 G CA 0.190 44.759 45.100 -0.884 0.000 0.676 630 G HN 0.462 nan 8.290 nan 0.000 0.528 631 I N 1.668 121.858 120.570 -0.634 0.000 2.291 631 I HA 0.465 4.633 4.170 -0.004 0.000 0.292 631 I C 0.215 175.917 176.117 -0.692 0.000 1.064 631 I CA -0.316 60.547 61.300 -0.729 0.000 1.269 631 I CB 0.552 38.280 38.000 -0.453 0.000 1.418 631 I HN 0.009 nan 8.210 nan 0.000 0.485 632 R N 7.171 127.099 120.500 -0.953 0.000 2.518 632 R HA 0.467 4.805 4.340 -0.004 0.000 0.296 632 R C -1.419 174.397 176.300 -0.806 0.000 1.080 632 R CA -0.627 55.068 56.100 -0.675 0.000 0.922 632 R CB 1.236 31.223 30.300 -0.522 0.000 1.184 632 R HN 0.318 nan 8.270 nan 0.000 0.445 633 F N 0.601 120.395 119.950 -0.261 0.000 2.593 633 F HA 0.460 4.985 4.527 -0.004 0.000 0.320 633 F C 1.445 177.150 175.800 -0.158 0.000 1.060 633 F CA -0.727 57.137 58.000 -0.226 0.000 0.940 633 F CB 2.579 41.426 39.000 -0.256 0.000 1.268 633 F HN 0.177 nan 8.300 nan 0.000 0.475 634 K N 0.268 120.723 120.400 0.093 0.000 2.350 634 K HA 0.152 4.470 4.320 -0.004 0.000 0.196 634 K C -0.216 176.389 176.600 0.008 0.000 1.084 634 K CA 0.192 56.491 56.287 0.020 0.000 0.967 634 K CB 0.413 32.909 32.500 -0.007 0.000 0.950 634 K HN 0.662 nan 8.250 nan 0.000 0.512 635 N N -0.295 118.403 118.700 -0.004 0.000 2.455 635 N HA 0.129 4.867 4.740 -0.004 0.000 0.278 635 N C 0.300 175.748 175.510 -0.103 0.000 1.291 635 N CA -0.473 52.554 53.050 -0.039 0.000 0.780 635 N CB 1.776 40.243 38.487 -0.033 0.000 1.520 635 N HN -0.209 nan 8.380 nan 0.000 0.486 636 I N 1.170 121.684 120.570 -0.094 0.000 2.335 636 I HA -0.230 3.938 4.170 -0.004 0.000 0.251 636 I C 1.912 177.914 176.117 -0.191 0.000 1.129 636 I CA 1.759 62.968 61.300 -0.152 0.000 1.402 636 I CB -0.230 37.728 38.000 -0.070 0.000 1.069 636 I HN 0.691 nan 8.210 nan 0.000 0.424 637 T N 0.268 114.747 114.554 -0.125 0.000 2.720 637 T HA -0.242 4.106 4.350 -0.004 0.000 0.268 637 T C 1.787 176.402 174.700 -0.142 0.000 1.037 637 T CA 1.830 63.865 62.100 -0.107 0.000 1.144 637 T CB -0.250 68.582 68.868 -0.059 0.000 0.864 637 T HN 0.519 nan 8.240 nan 0.000 0.444 638 Q N 0.230 119.931 119.800 -0.165 0.000 2.079 638 Q HA -0.048 4.290 4.340 -0.004 0.000 0.200 638 Q C 2.589 178.302 176.000 -0.478 0.000 0.974 638 Q CA 1.056 56.748 55.803 -0.184 0.000 0.840 638 Q CB -0.414 28.302 28.738 -0.037 0.000 0.898 638 Q HN 0.340 nan 8.270 nan 0.000 0.430 639 V N 1.634 121.109 119.914 -0.732 0.000 2.295 639 V HA -0.268 3.850 4.120 -0.004 0.000 0.246 639 V C 1.586 177.383 176.094 -0.495 0.000 1.049 639 V CA 2.041 63.776 62.300 -0.941 0.000 1.024 639 V CB -0.520 30.717 31.823 -0.978 0.000 0.648 639 V HN 0.321 nan 8.190 nan 0.000 0.447 640 D N 0.095 120.287 120.400 -0.347 0.000 2.123 640 D HA -0.136 4.502 4.640 -0.004 0.000 0.196 640 D C 2.110 178.355 176.300 -0.092 0.000 0.992 640 D CA 1.271 55.156 54.000 -0.191 0.000 0.833 640 D CB -0.301 40.424 40.800 -0.125 0.000 0.954 640 D HN 0.348 nan 8.370 nan 0.000 0.455 641 L N -0.459 120.719 121.223 -0.075 0.000 2.083 641 L HA -0.129 4.209 4.340 -0.004 0.000 0.209 641 L C 2.306 179.198 176.870 0.036 0.000 1.083 641 L CA 0.606 55.447 54.840 0.001 0.000 0.752 641 L CB -0.368 41.697 42.059 0.011 0.000 0.899 641 L HN -0.013 nan 8.230 nan 0.000 0.433 642 F N 0.703 120.558 119.950 -0.159 0.000 2.146 642 F HA -0.186 4.338 4.527 -0.004 0.000 0.298 642 F C 2.293 178.053 175.800 -0.067 0.000 1.096 642 F CA 1.405 59.341 58.000 -0.106 0.000 1.275 642 F CB -0.049 38.829 39.000 -0.203 0.000 1.008 642 F HN -0.128 nan 8.300 nan 0.000 0.480 643 I N 0.243 120.843 120.570 0.050 0.000 2.226 643 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 643 I C 2.277 178.386 176.117 -0.013 0.000 1.100 643 I CA 1.673 62.973 61.300 0.000 0.000 1.374 643 I CB -0.540 37.446 38.000 -0.023 0.000 1.057 643 I HN 0.227 nan 8.210 nan 0.000 0.413 644 E N 0.577 120.798 120.200 0.035 0.000 2.058 644 E HA -0.239 4.109 4.350 -0.004 0.000 0.194 644 E C 2.353 179.084 176.600 0.220 0.000 0.997 644 E CA 1.212 57.726 56.400 0.190 0.000 0.801 644 E CB -0.057 29.802 29.700 0.265 0.000 0.746 644 E HN 0.397 nan 8.360 nan 0.000 0.450 645 R N -0.152 120.380 120.500 0.053 0.000 2.096 645 R HA -0.098 4.240 4.340 -0.004 0.000 0.235 645 R C 2.469 178.762 176.300 -0.011 0.000 1.127 645 R CA 1.110 57.213 56.100 0.006 0.000 0.968 645 R CB -0.424 29.821 30.300 -0.092 0.000 0.861 645 R HN 0.205 nan 8.270 nan 0.000 0.440 646 G N 0.365 109.079 108.800 -0.145 0.000 2.418 646 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.217 646 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.217 646 G C 1.423 176.377 174.900 0.090 0.000 1.158 646 G CA 0.884 45.917 45.100 -0.110 0.000 0.771 646 G HN 0.345 nan 8.290 nan 0.000 0.545 647 C N 0.162 119.541 119.300 0.132 0.000 2.435 647 C HA 0.010 4.468 4.460 -0.004 0.000 0.279 647 C C 2.927 178.125 174.990 0.346 0.000 1.321 647 C CA 0.786 59.941 59.018 0.228 0.000 1.752 647 C CB -0.830 26.972 27.740 0.103 0.000 1.959 647 C HN 0.522 nan 8.230 nan 0.000 0.500 648 Q N -0.829 119.191 119.800 0.366 0.000 2.119 648 Q HA -0.209 4.129 4.340 -0.004 0.000 0.201 648 Q C 1.987 178.112 176.000 0.208 0.000 0.972 648 Q CA 1.715 57.687 55.803 0.280 0.000 0.847 648 Q CB -0.313 28.513 28.738 0.147 0.000 0.903 648 Q HN 0.861 nan 8.270 nan 0.000 0.433 649 Y N 1.117 121.464 120.300 0.079 0.000 2.163 649 Y HA -0.201 4.346 4.550 -0.004 0.000 0.288 649 Y C 1.821 177.764 175.900 0.071 0.000 1.136 649 Y CA 1.307 59.444 58.100 0.061 0.000 1.147 649 Y CB -0.100 38.386 38.460 0.045 0.000 0.987 649 Y HN -0.004 nan 8.280 nan 0.000 0.509 650 L N -0.378 120.964 121.223 0.198 0.000 2.046 650 L HA -0.240 4.098 4.340 -0.004 0.000 0.208 650 L C 2.410 179.367 176.870 0.144 0.000 1.077 650 L CA 1.191 56.060 54.840 0.048 0.000 0.747 650 L CB -0.577 41.364 42.059 -0.197 0.000 0.896 650 L HN 0.329 nan 8.230 nan 0.000 0.432 651 L N -0.558 120.815 121.223 0.250 0.000 2.131 651 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 651 L C 2.485 179.415 176.870 0.100 0.000 1.092 651 L CA 1.091 56.076 54.840 0.242 0.000 0.759 651 L CB -0.395 41.817 42.059 0.255 0.000 0.903 651 L HN 0.308 nan 8.230 nan 0.000 0.435 652 E N 0.456 120.666 120.200 0.017 0.000 2.085 652 E HA -0.279 4.069 4.350 -0.004 0.000 0.194 652 E C 2.509 179.065 176.600 -0.073 0.000 0.994 652 E CA 1.947 58.317 56.400 -0.050 0.000 0.801 652 E CB 0.046 29.673 29.700 -0.122 0.000 0.743 652 E HN 0.460 nan 8.360 nan 0.000 0.453 653 K N 1.017 121.342 120.400 -0.125 0.000 2.025 653 K HA -0.087 4.231 4.320 -0.004 0.000 0.207 653 K C 1.973 178.573 176.600 -0.000 0.000 1.049 653 K CA 1.236 57.462 56.287 -0.102 0.000 0.933 653 K CB -1.134 31.274 32.500 -0.153 0.000 0.714 653 K HN 0.141 nan 8.250 nan 0.000 0.438 654 L N 0.914 122.182 121.223 0.076 0.000 2.042 654 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 654 L C 1.896 178.803 176.870 0.062 0.000 1.076 654 L CA 1.740 56.652 54.840 0.120 0.000 0.749 654 L CB -0.377 41.809 42.059 0.212 0.000 0.893 654 L HN 0.506 nan 8.230 nan 0.000 0.432 655 N N -0.378 118.350 118.700 0.046 0.000 2.331 655 N HA -0.190 4.548 4.740 -0.004 0.000 0.180 655 N C 1.630 177.147 175.510 0.012 0.000 1.019 655 N CA 0.826 53.891 53.050 0.026 0.000 0.881 655 N CB -0.048 38.453 38.487 0.025 0.000 0.972 655 N HN 0.416 nan 8.380 nan 0.000 0.435 656 E N 0.700 120.901 120.200 0.002 0.000 2.150 656 E HA -0.076 4.272 4.350 -0.004 0.000 0.193 656 E C 1.419 178.019 176.600 0.000 0.000 0.985 656 E CA 0.628 57.024 56.400 -0.007 0.000 0.814 656 E CB 0.078 29.762 29.700 -0.025 0.000 0.752 656 E HN 0.484 nan 8.360 nan 0.000 0.466 657 I N -2.054 118.521 120.570 0.009 0.000 3.891 657 I HA 0.163 4.331 4.170 -0.004 0.000 0.331 657 I C -0.668 175.459 176.117 0.017 0.000 1.406 657 I CA -0.419 60.889 61.300 0.013 0.000 1.139 657 I CB 0.093 38.104 38.000 0.019 0.000 1.056 657 I HN -0.145 nan 8.210 nan 0.000 0.399 658 N N 3.180 121.890 118.700 0.016 0.000 2.686 658 N HA -0.194 4.544 4.740 -0.004 0.000 0.261 658 N C -0.653 174.867 175.510 0.017 0.000 1.001 658 N CA 1.144 54.203 53.050 0.015 0.000 0.764 658 N CB -0.853 37.640 38.487 0.010 0.000 0.898 658 N HN 0.707 nan 8.380 nan 0.000 0.544 659 K N -0.509 119.905 120.400 0.024 0.000 2.466 659 K HA 0.619 4.937 4.320 -0.004 0.000 0.260 659 K C 0.360 176.967 176.600 0.012 0.000 1.011 659 K CA -0.694 55.606 56.287 0.022 0.000 0.871 659 K CB 1.904 34.426 32.500 0.037 0.000 1.404 659 K HN 0.232 nan 8.250 nan 0.000 0.450 660 T N -2.123 112.426 114.554 -0.008 0.000 2.888 660 T HA 0.593 4.941 4.350 -0.004 0.000 0.288 660 T C -0.419 174.238 174.700 -0.071 0.000 1.063 660 T CA -0.686 61.384 62.100 -0.050 0.000 1.010 660 T CB 1.682 70.521 68.868 -0.047 0.000 1.214 660 T HN 0.461 nan 8.240 nan 0.000 0.533 661 T N 0.844 115.306 114.554 -0.154 0.000 2.893 661 T HA 0.591 4.939 4.350 -0.004 0.000 0.291 661 T C 0.819 175.444 174.700 -0.125 0.000 1.028 661 T CA -0.571 61.434 62.100 -0.159 0.000 0.995 661 T CB 1.720 70.370 68.868 -0.363 0.000 1.051 661 T HN 0.860 nan 8.240 nan 0.000 0.470 662 S N 0.428 116.088 115.700 -0.067 0.000 2.666 662 S HA 0.274 4.742 4.470 -0.004 0.000 0.239 662 S C 0.177 174.759 174.600 -0.030 0.000 1.031 662 S CA -0.413 57.758 58.200 -0.047 0.000 1.015 662 S CB 0.199 63.385 63.200 -0.023 0.000 0.981 662 S HN 0.703 nan 8.310 nan 0.000 0.547 663 Q N 1.075 120.864 119.800 -0.018 0.000 2.280 663 Q HA 0.589 4.927 4.340 -0.004 0.000 0.259 663 Q C -1.591 174.445 176.000 0.060 0.000 0.964 663 Q CA -0.717 55.097 55.803 0.017 0.000 0.844 663 Q CB 1.794 30.552 28.738 0.033 0.000 1.334 663 Q HN 0.643 nan 8.270 nan 0.000 0.423 664 I N -0.615 119.996 120.570 0.069 0.000 2.846 664 I HA 0.791 4.959 4.170 -0.004 0.000 0.307 664 I C -0.902 175.290 176.117 0.125 0.000 1.053 664 I CA -0.720 60.669 61.300 0.147 0.000 1.050 664 I CB 2.733 40.831 38.000 0.163 0.000 1.239 664 I HN 0.359 nan 8.210 nan 0.000 0.439 665 T N 5.530 120.175 114.554 0.151 0.000 2.916 665 T HA 0.486 4.834 4.350 -0.004 0.000 0.298 665 T C -1.277 173.499 174.700 0.127 0.000 1.031 665 T CA -0.428 61.743 62.100 0.118 0.000 0.993 665 T CB 1.858 70.788 68.868 0.104 0.000 1.045 665 T HN 0.527 nan 8.240 nan 0.000 0.454 666 L N 3.488 124.782 121.223 0.118 0.000 2.333 666 L HA 0.746 5.084 4.340 -0.004 0.000 0.280 666 L C -0.813 176.134 176.870 0.129 0.000 1.004 666 L CA -0.513 54.407 54.840 0.133 0.000 0.820 666 L CB 1.141 43.286 42.059 0.143 0.000 1.247 666 L HN 0.551 nan 8.230 nan 0.000 0.416 667 K N 5.444 125.927 120.400 0.139 0.000 2.371 667 K HA 0.708 5.025 4.320 -0.004 0.000 0.251 667 K C -1.634 175.059 176.600 0.155 0.000 0.934 667 K CA -0.540 55.830 56.287 0.138 0.000 0.798 667 K CB 2.223 34.796 32.500 0.122 0.000 1.204 667 K HN 0.674 nan 8.250 nan 0.000 0.427 668 L N -0.126 121.193 121.223 0.161 0.000 2.415 668 L HA 0.648 4.986 4.340 -0.004 0.000 0.256 668 L C -0.995 175.973 176.870 0.164 0.000 1.010 668 L CA -0.910 54.022 54.840 0.152 0.000 0.826 668 L CB 1.562 43.692 42.059 0.118 0.000 1.405 668 L HN 0.344 nan 8.230 nan 0.000 0.410 669 M N 2.162 121.842 119.600 0.133 0.000 2.205 669 M HA 0.543 5.021 4.480 -0.004 0.000 0.344 669 M C -0.600 175.755 176.300 0.092 0.000 1.085 669 M CA -0.117 55.261 55.300 0.131 0.000 1.001 669 M CB 1.326 33.992 32.600 0.109 0.000 1.626 669 M HN 0.852 nan 8.290 nan 0.000 0.442 670 R N 1.957 122.524 120.500 0.112 0.000 2.562 670 R HA 0.442 4.780 4.340 -0.004 0.000 0.298 670 R C -0.208 176.128 176.300 0.060 0.000 0.961 670 R CA -0.738 55.385 56.100 0.038 0.000 0.881 670 R CB 1.795 32.056 30.300 -0.065 0.000 1.159 670 R HN 0.757 nan 8.270 nan 0.000 0.450 671 R N 4.041 124.554 120.500 0.021 0.000 2.485 671 R HA -0.039 4.298 4.340 -0.004 0.000 0.304 671 R C -0.703 175.621 176.300 0.040 0.000 0.934 671 R CA 0.076 56.189 56.100 0.023 0.000 1.102 671 R CB -0.120 30.178 30.300 -0.003 0.000 0.906 671 R HN 0.636 nan 8.270 nan 0.000 0.407 672 C N 4.491 123.822 119.300 0.051 0.000 2.679 672 C HA 0.078 4.536 4.460 -0.004 0.000 0.417 672 C C 2.211 177.224 174.990 0.038 0.000 1.302 672 C CA 0.386 59.438 59.018 0.056 0.000 1.973 672 C CB 0.713 28.483 27.740 0.049 0.000 2.715 672 C HN 0.990 nan 8.230 nan 0.000 0.628 673 K N 1.489 121.912 120.400 0.039 0.000 2.089 673 K HA -0.202 4.116 4.320 -0.004 0.000 0.210 673 K C 1.296 177.908 176.600 0.020 0.000 1.048 673 K CA 2.495 58.797 56.287 0.026 0.000 0.926 673 K CB -0.593 31.924 32.500 0.027 0.000 0.714 673 K HN 0.826 nan 8.250 nan 0.000 0.448 674 D N -0.587 119.827 120.400 0.023 0.000 2.355 674 D HA 0.249 4.887 4.640 -0.004 0.000 0.218 674 D C 0.493 176.805 176.300 0.020 0.000 1.004 674 D CA 0.695 54.706 54.000 0.019 0.000 0.880 674 D CB 0.028 40.840 40.800 0.020 0.000 0.911 674 D HN 0.626 nan 8.370 nan 0.000 0.528 675 A N 1.754 124.587 122.820 0.022 0.000 2.316 675 A HA 0.470 4.788 4.320 -0.004 0.000 0.284 675 A C -2.124 175.469 177.584 0.016 0.000 1.115 675 A CA -1.110 50.941 52.037 0.023 0.000 0.812 675 A CB 0.257 19.274 19.000 0.029 0.000 1.064 675 A HN -0.073 nan 8.150 nan 0.000 0.489 676 P HA 0.092 nan 4.420 nan 0.000 0.269 676 P C 0.736 178.035 177.300 -0.002 0.000 1.209 676 P CA -0.122 62.984 63.100 0.010 0.000 0.776 676 P CB 0.612 32.322 31.700 0.018 0.000 0.876 677 I N -0.139 120.423 120.570 -0.012 0.000 2.361 677 I HA -0.124 4.044 4.170 -0.004 0.000 0.251 677 I C 0.965 177.055 176.117 -0.045 0.000 1.133 677 I CA 1.558 62.840 61.300 -0.029 0.000 1.413 677 I CB -0.072 37.909 38.000 -0.031 0.000 1.073 677 I HN 0.346 nan 8.210 nan 0.000 0.424 678 E N 0.843 121.023 120.200 -0.034 0.000 2.185 678 E HA 0.370 4.718 4.350 -0.004 0.000 0.261 678 E C -2.200 174.392 176.600 -0.013 0.000 0.879 678 E CA -1.988 54.384 56.400 -0.046 0.000 0.756 678 E CB 1.630 31.303 29.700 -0.045 0.000 1.152 678 E HN -0.076 nan 8.360 nan 0.000 0.416 679 P HA 0.068 nan 4.420 nan 0.000 0.269 679 P C -1.656 175.680 177.300 0.060 0.000 1.217 679 P CA -0.794 62.327 63.100 0.036 0.000 0.783 679 P CB 0.294 32.018 31.700 0.040 0.000 0.898 680 P HA -0.127 nan 4.420 nan 0.000 0.216 680 P C 0.216 177.543 177.300 0.044 0.000 1.150 680 P CA 1.449 64.611 63.100 0.104 0.000 0.837 680 P CB 0.127 31.946 31.700 0.199 0.000 0.786 681 K N -0.077 120.354 120.400 0.052 0.000 2.312 681 K HA 0.024 4.342 4.320 -0.004 0.000 0.287 681 K C -0.540 176.108 176.600 0.079 0.000 1.062 681 K CA -0.717 55.557 56.287 -0.022 0.000 0.934 681 K CB -0.132 32.385 32.500 0.028 0.000 1.027 681 K HN -0.117 nan 8.250 nan 0.000 0.478 682 Y N 6.616 126.909 120.300 -0.013 0.000 2.802 682 Y HA -0.178 4.370 4.550 -0.004 0.000 0.333 682 Y C 0.563 176.451 175.900 -0.019 0.000 1.244 682 Y CA 1.141 59.239 58.100 -0.005 0.000 1.558 682 Y CB 0.190 38.666 38.460 0.028 0.000 1.233 682 Y HN 0.832 nan 8.280 nan 0.000 0.547 683 M N 2.941 122.099 119.600 -0.737 0.000 2.908 683 M HA -0.206 4.272 4.480 -0.004 0.000 0.191 683 M C 0.617 176.422 176.300 -0.825 0.000 0.619 683 M CA 1.182 55.863 55.300 -1.032 0.000 0.709 683 M CB -2.372 29.199 32.600 -1.714 0.000 2.554 683 M HN 0.830 nan 8.290 nan 0.000 0.356 684 G N 0.662 109.312 108.800 -0.249 0.000 2.651 684 G HA2 0.394 4.352 3.960 -0.004 0.000 0.260 684 G HA3 0.394 4.352 3.960 -0.004 0.000 0.260 684 G C 1.072 175.953 174.900 -0.031 0.000 1.216 684 G CA 0.056 45.183 45.100 0.046 0.000 0.913 684 G HN 0.607 nan 8.290 nan 0.000 0.535 685 M N -0.341 119.306 119.600 0.078 0.000 2.476 685 M HA 0.343 4.821 4.480 -0.004 0.000 0.262 685 M C 1.222 177.552 176.300 0.050 0.000 1.111 685 M CA 0.788 56.111 55.300 0.037 0.000 1.127 685 M CB -0.520 32.131 32.600 0.085 0.000 1.376 685 M HN 1.160 nan 8.290 nan 0.000 0.465 686 G N 1.960 110.817 108.800 0.095 0.000 2.697 686 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.240 686 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.240 686 G C -0.751 174.201 174.900 0.085 0.000 1.346 686 G CA -0.136 45.021 45.100 0.095 0.000 0.887 686 G HN 0.669 nan 8.290 nan 0.000 0.569 687 R N -0.544 119.999 120.500 0.071 0.000 2.316 687 R HA 0.493 4.831 4.340 -0.004 0.000 0.314 687 R C -0.151 176.184 176.300 0.059 0.000 1.069 687 R CA 0.325 56.462 56.100 0.061 0.000 0.959 687 R CB -0.380 29.951 30.300 0.050 0.000 0.987 687 R HN 0.661 nan 8.270 nan 0.000 0.446 688 C N 1.831 121.171 119.300 0.067 0.000 3.236 688 C HA 0.444 4.902 4.460 -0.004 0.000 0.312 688 C C -1.085 173.961 174.990 0.093 0.000 1.374 688 C CA -0.980 58.087 59.018 0.081 0.000 1.455 688 C CB 2.360 30.152 27.740 0.087 0.000 1.834 688 C HN 0.717 nan 8.230 nan 0.000 0.460 689 D N 0.899 121.382 120.400 0.139 0.000 2.198 689 D HA 0.450 5.088 4.640 -0.004 0.000 0.247 689 D C -0.654 175.769 176.300 0.206 0.000 1.010 689 D CA 0.078 54.161 54.000 0.140 0.000 0.880 689 D CB 1.942 42.856 40.800 0.190 0.000 1.209 689 D HN 0.414 nan 8.370 nan 0.000 0.451 690 S N 0.785 116.527 115.700 0.070 0.000 2.554 690 S HA 0.553 5.021 4.470 -0.004 0.000 0.278 690 S C -0.656 173.934 174.600 -0.016 0.000 1.242 690 S CA -0.440 57.820 58.200 0.099 0.000 1.051 690 S CB 0.395 63.617 63.200 0.035 0.000 0.986 690 S HN 0.219 nan 8.310 nan 0.000 0.502 691 F N 1.125 121.080 119.950 0.009 0.000 2.561 691 F HA 0.566 5.091 4.527 -0.003 0.000 0.313 691 F C 0.274 176.078 175.800 0.006 0.000 1.126 691 F CA -0.480 57.517 58.000 -0.006 0.000 0.918 691 F CB 2.113 41.092 39.000 -0.035 0.000 1.199 691 F HN 0.478 nan 8.300 nan 0.000 0.444 692 S N 3.352 119.142 115.700 0.151 0.000 2.540 692 S HA 0.834 5.302 4.470 -0.004 0.000 0.275 692 S C -1.425 173.226 174.600 0.085 0.000 1.123 692 S CA -0.606 57.659 58.200 0.108 0.000 0.907 692 S CB 1.687 64.930 63.200 0.072 0.000 1.081 692 S HN 0.790 nan 8.310 nan 0.000 0.476 693 R N 1.637 122.186 120.500 0.081 0.000 2.566 693 R HA 0.568 4.906 4.340 -0.004 0.000 0.271 693 R C -1.330 175.009 176.300 0.065 0.000 1.071 693 R CA -0.316 55.822 56.100 0.064 0.000 0.915 693 R CB 1.679 32.014 30.300 0.058 0.000 1.228 693 R HN 0.810 nan 8.270 nan 0.000 0.449 694 S N 1.165 116.897 115.700 0.054 0.000 2.638 694 S HA 0.838 5.306 4.470 -0.004 0.000 0.302 694 S C -0.966 173.659 174.600 0.042 0.000 1.096 694 S CA -0.657 57.576 58.200 0.055 0.000 0.953 694 S CB 2.044 65.276 63.200 0.054 0.000 1.107 694 S HN 0.614 nan 8.310 nan 0.000 0.503 695 S N 0.421 116.145 115.700 0.040 0.000 2.541 695 S HA 0.619 5.087 4.470 -0.004 0.000 0.271 695 S C -1.178 173.433 174.600 0.018 0.000 1.133 695 S CA -1.233 56.983 58.200 0.025 0.000 0.876 695 S CB 1.173 64.384 63.200 0.019 0.000 1.105 695 S HN 0.714 nan 8.310 nan 0.000 0.470 696 R N 1.284 121.791 120.500 0.010 0.000 2.308 696 R HA 0.443 4.781 4.340 -0.004 0.000 0.305 696 R C -0.594 175.702 176.300 -0.007 0.000 1.053 696 R CA -0.400 55.702 56.100 0.003 0.000 0.957 696 R CB 0.541 30.843 30.300 0.004 0.000 1.022 696 R HN 0.625 nan 8.270 nan 0.000 0.461 697 L N 1.070 122.281 121.223 -0.019 0.000 2.375 697 L HA 0.227 4.565 4.340 -0.004 0.000 0.271 697 L C 1.899 178.755 176.870 -0.023 0.000 1.107 697 L CA -0.263 54.559 54.840 -0.030 0.000 0.806 697 L CB 1.113 43.139 42.059 -0.056 0.000 1.146 697 L HN 0.774 nan 8.230 nan 0.000 0.447 698 G N 3.308 112.096 108.800 -0.021 0.000 2.440 698 G HA2 -0.098 3.860 3.960 -0.004 0.000 0.218 698 G HA3 -0.098 3.860 3.960 -0.004 0.000 0.218 698 G C 0.489 175.379 174.900 -0.017 0.000 1.154 698 G CA 0.704 45.794 45.100 -0.016 0.000 0.767 698 G HN 0.432 nan 8.290 nan 0.000 0.552 699 I N 0.355 120.910 120.570 -0.024 0.000 2.619 699 I HA 0.315 4.483 4.170 -0.004 0.000 0.292 699 I C -2.409 173.687 176.117 -0.036 0.000 1.100 699 I CA -2.328 58.958 61.300 -0.024 0.000 1.043 699 I CB 3.036 41.025 38.000 -0.020 0.000 1.239 699 I HN -0.197 nan 8.210 nan 0.000 0.420 700 P HA 0.042 nan 4.420 nan 0.000 0.262 700 P C -0.601 176.666 177.300 -0.054 0.000 1.182 700 P CA 0.351 63.422 63.100 -0.048 0.000 0.761 700 P CB 0.516 32.196 31.700 -0.033 0.000 0.795 701 T N 1.393 115.896 114.554 -0.084 0.000 2.816 701 T HA 0.482 4.830 4.350 -0.004 0.000 0.299 701 T C -0.188 174.440 174.700 -0.119 0.000 1.230 701 T CA -0.616 61.435 62.100 -0.082 0.000 1.007 701 T CB 0.790 69.611 68.868 -0.079 0.000 1.289 701 T HN 0.416 nan 8.240 nan 0.000 0.508 702 N N 0.487 119.140 118.700 -0.078 0.000 2.240 702 N HA 0.171 4.908 4.740 -0.004 0.000 0.240 702 N C -0.612 174.891 175.510 -0.013 0.000 1.277 702 N CA -0.441 52.569 53.050 -0.067 0.000 0.873 702 N CB 0.244 38.719 38.487 -0.020 0.000 1.222 702 N HN 0.657 nan 8.380 nan 0.000 0.507 703 E N 0.399 120.588 120.200 -0.019 0.000 2.290 703 E HA 0.072 4.420 4.350 -0.004 0.000 0.277 703 E C 0.006 176.643 176.600 0.061 0.000 1.035 703 E CA -0.520 55.902 56.400 0.037 0.000 0.873 703 E CB 1.017 30.729 29.700 0.020 0.000 1.029 703 E HN 0.144 nan 8.360 nan 0.000 0.419 704 F N 3.791 123.742 119.950 0.001 0.000 2.095 704 F HA -0.155 4.370 4.527 -0.004 0.000 0.298 704 F C 2.024 177.833 175.800 0.014 0.000 1.104 704 F CA 2.204 60.217 58.000 0.021 0.000 1.232 704 F CB -0.410 38.606 39.000 0.025 0.000 0.987 704 F HN 0.628 nan 8.300 nan 0.000 0.475 705 G N 0.869 109.753 108.800 0.139 0.000 2.491 705 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.218 705 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.218 705 G C 1.804 176.657 174.900 -0.079 0.000 1.180 705 G CA 1.497 46.619 45.100 0.038 0.000 0.774 705 G HN 0.491 nan 8.290 nan 0.000 0.562 706 I N 0.295 120.827 120.570 -0.064 0.000 2.163 706 I HA -0.110 4.058 4.170 -0.004 0.000 0.240 706 I C 2.728 178.776 176.117 -0.115 0.000 1.081 706 I CA 0.851 62.106 61.300 -0.074 0.000 1.353 706 I CB -0.199 37.764 38.000 -0.061 0.000 1.054 706 I HN 0.158 nan 8.210 nan 0.000 0.407 707 I N 0.622 121.097 120.570 -0.157 0.000 2.202 707 I HA -0.266 3.902 4.170 -0.004 0.000 0.242 707 I C 2.774 178.781 176.117 -0.183 0.000 1.091 707 I CA 1.399 62.603 61.300 -0.160 0.000 1.368 707 I CB -0.457 37.438 38.000 -0.174 0.000 1.058 707 I HN 0.169 nan 8.210 nan 0.000 0.410 708 A N 0.198 122.781 122.820 -0.394 0.000 1.902 708 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 708 A C 2.372 179.819 177.584 -0.229 0.000 1.181 708 A CA 2.372 54.143 52.037 -0.444 0.000 0.623 708 A CB -1.081 17.290 19.000 -1.050 0.000 0.818 708 A HN 0.388 nan 8.150 nan 0.000 0.443 709 T N -0.472 113.968 114.554 -0.190 0.000 2.746 709 T HA -0.124 4.224 4.350 -0.004 0.000 0.267 709 T C 1.922 176.591 174.700 -0.052 0.000 1.039 709 T CA 1.703 63.749 62.100 -0.090 0.000 1.142 709 T CB -0.190 68.642 68.868 -0.060 0.000 0.866 709 T HN 0.584 nan 8.240 nan 0.000 0.444 710 E N 0.847 121.016 120.200 -0.052 0.000 2.106 710 E HA -0.040 4.308 4.350 -0.004 0.000 0.192 710 E C 2.111 178.716 176.600 0.008 0.000 0.984 710 E CA 0.929 57.318 56.400 -0.017 0.000 0.806 710 E CB -0.321 29.367 29.700 -0.019 0.000 0.750 710 E HN 0.223 nan 8.360 nan 0.000 0.458 711 M N 0.477 120.079 119.600 0.004 0.000 2.080 711 M HA -0.149 4.329 4.480 -0.004 0.000 0.260 711 M C 2.049 178.383 176.300 0.056 0.000 1.068 711 M CA 1.648 56.974 55.300 0.043 0.000 1.109 711 M CB -0.812 31.811 32.600 0.037 0.000 1.342 711 M HN 0.087 nan 8.290 nan 0.000 0.405 712 K N -0.745 119.664 120.400 0.015 0.000 2.147 712 K HA -0.108 4.210 4.320 -0.004 0.000 0.205 712 K C 2.312 178.953 176.600 0.068 0.000 1.049 712 K CA 1.487 57.788 56.287 0.024 0.000 0.936 712 K CB -0.197 32.291 32.500 -0.020 0.000 0.722 712 K HN 0.221 nan 8.250 nan 0.000 0.446 713 S N 1.142 116.868 115.700 0.043 0.000 2.368 713 S HA -0.047 4.421 4.470 -0.004 0.000 0.224 713 S C 1.923 176.557 174.600 0.058 0.000 1.029 713 S CA 0.756 58.981 58.200 0.042 0.000 0.988 713 S CB -0.134 63.078 63.200 0.021 0.000 0.838 713 S HN 0.185 nan 8.310 nan 0.000 0.462 714 L N -0.080 121.183 121.223 0.066 0.000 2.079 714 L HA -0.101 4.237 4.340 -0.004 0.000 0.210 714 L C 2.368 179.282 176.870 0.073 0.000 1.081 714 L CA 1.754 56.633 54.840 0.066 0.000 0.752 714 L CB -0.636 41.468 42.059 0.076 0.000 0.896 714 L HN 0.439 nan 8.230 nan 0.000 0.433 715 Y N 0.917 121.215 120.300 -0.004 0.000 2.181 715 Y HA -0.219 4.329 4.550 -0.004 0.000 0.288 715 Y C 2.779 178.658 175.900 -0.035 0.000 1.146 715 Y CA 1.414 59.501 58.100 -0.021 0.000 1.164 715 Y CB -0.011 38.427 38.460 -0.036 0.000 0.982 715 Y HN 0.021 nan 8.280 nan 0.000 0.515 716 R N -1.101 119.463 120.500 0.108 0.000 2.096 716 R HA -0.119 4.219 4.340 -0.004 0.000 0.235 716 R C 2.054 178.318 176.300 -0.060 0.000 1.127 716 R CA 1.729 57.844 56.100 0.025 0.000 0.968 716 R CB -1.256 29.073 30.300 0.048 0.000 0.861 716 R HN 0.299 nan 8.270 nan 0.000 0.440 717 T N 2.124 116.655 114.554 -0.038 0.000 2.833 717 T HA -0.010 4.338 4.350 -0.004 0.000 0.269 717 T C 1.912 176.569 174.700 -0.071 0.000 1.054 717 T CA 0.894 62.972 62.100 -0.037 0.000 1.135 717 T CB -0.066 68.799 68.868 -0.004 0.000 0.869 717 T HN 0.150 nan 8.240 nan 0.000 0.466 718 L N 0.394 121.534 121.223 -0.138 0.000 2.478 718 L HA 0.207 4.545 4.340 -0.004 0.000 0.223 718 L C 1.793 178.471 176.870 -0.319 0.000 1.140 718 L CA 0.203 54.938 54.840 -0.175 0.000 0.842 718 L CB -0.745 41.198 42.059 -0.193 0.000 0.953 718 L HN 0.399 nan 8.230 nan 0.000 0.452 719 G N 0.715 109.314 108.800 -0.335 0.000 2.395 719 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.300 719 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.300 719 G C 0.143 174.815 174.900 -0.380 0.000 0.998 719 G CA 0.397 45.314 45.100 -0.306 0.000 1.046 719 G HN 0.424 nan 8.290 nan 0.000 0.513 720 C N 1.414 120.382 119.300 -0.553 0.000 2.303 720 C HA 0.644 5.101 4.460 -0.004 0.000 0.341 720 C C -1.296 173.575 174.990 -0.199 0.000 1.244 720 C CA -2.444 56.316 59.018 -0.430 0.000 1.765 720 C CB 0.227 27.679 27.740 -0.480 0.000 2.379 720 C HN 0.471 nan 8.230 nan 0.000 0.530 721 P HA 0.158 nan 4.420 nan 0.000 0.265 721 P C -2.003 175.312 177.300 0.026 0.000 1.193 721 P CA -0.713 62.369 63.100 -0.030 0.000 0.765 721 P CB 0.271 31.945 31.700 -0.044 0.000 0.823 722 P HA -0.173 nan 4.420 nan 0.000 0.216 722 P C 1.488 178.819 177.300 0.053 0.000 1.154 722 P CA 1.785 64.928 63.100 0.072 0.000 0.865 722 P CB -0.263 31.446 31.700 0.014 0.000 0.789 723 M N -1.116 118.493 119.600 0.015 0.000 2.446 723 M HA -0.138 4.340 4.480 -0.004 0.000 0.263 723 M C 1.279 177.563 176.300 -0.027 0.000 1.066 723 M CA 1.390 56.682 55.300 -0.012 0.000 1.087 723 M CB -0.274 32.312 32.600 -0.024 0.000 1.406 723 M HN -0.049 nan 8.290 nan 0.000 0.459 724 E N -0.304 119.883 120.200 -0.021 0.000 2.472 724 E HA 0.082 4.430 4.350 -0.004 0.000 0.196 724 E C 0.080 176.664 176.600 -0.027 0.000 1.033 724 E CA -0.023 56.356 56.400 -0.035 0.000 0.886 724 E CB 0.237 29.905 29.700 -0.054 0.000 0.944 724 E HN 0.269 nan 8.360 nan 0.000 0.492 725 L N 2.004 123.230 121.223 0.005 0.000 2.455 725 L HA 0.005 4.343 4.340 -0.004 0.000 0.272 725 L C 0.998 177.856 176.870 -0.020 0.000 1.174 725 L CA 0.609 55.468 54.840 0.031 0.000 0.869 725 L CB 0.377 42.508 42.059 0.121 0.000 1.130 725 L HN -0.165 nan 8.230 nan 0.000 0.474 726 R N 3.169 123.660 120.500 -0.016 0.000 2.544 726 R HA 0.430 4.768 4.340 -0.004 0.000 0.303 726 R C -0.028 176.253 176.300 -0.031 0.000 0.939 726 R CA 0.358 56.424 56.100 -0.056 0.000 1.102 726 R CB 0.995 31.277 30.300 -0.030 0.000 1.440 726 R HN 0.759 nan 8.270 nan 0.000 0.532 727 G N 0.558 109.371 108.800 0.021 0.000 2.703 727 G HA2 0.493 4.451 3.960 -0.004 0.000 0.294 727 G HA3 0.493 4.451 3.960 -0.004 0.000 0.294 727 G C -2.226 172.738 174.900 0.106 0.000 1.451 727 G CA -0.297 44.843 45.100 0.066 0.000 0.869 727 G HN -0.058 nan 8.290 nan 0.000 0.516 728 L N 0.616 121.929 121.223 0.150 0.000 2.526 728 L HA 0.866 5.204 4.340 -0.004 0.000 0.263 728 L C -0.931 176.076 176.870 0.228 0.000 0.943 728 L CA -0.653 54.305 54.840 0.198 0.000 0.859 728 L CB 1.433 43.622 42.059 0.218 0.000 1.313 728 L HN 1.263 nan 8.230 nan 0.000 0.406 729 A N 5.761 128.699 122.820 0.196 0.000 2.356 729 A HA 0.826 5.144 4.320 -0.004 0.000 0.310 729 A C -1.538 176.132 177.584 0.143 0.000 1.075 729 A CA -0.503 51.637 52.037 0.172 0.000 0.746 729 A CB 1.458 20.546 19.000 0.147 0.000 1.221 729 A HN 0.620 nan 8.150 nan 0.000 0.443 730 L N 2.392 123.678 121.223 0.105 0.000 2.325 730 L HA 0.487 4.825 4.340 -0.004 0.000 0.281 730 L C -0.389 176.467 176.870 -0.024 0.000 1.004 730 L CA -0.301 54.573 54.840 0.058 0.000 0.823 730 L CB 1.650 43.725 42.059 0.026 0.000 1.236 730 L HN 0.798 nan 8.230 nan 0.000 0.415 731 Q N 3.422 123.246 119.800 0.039 0.000 2.353 731 Q HA 0.550 4.888 4.340 -0.004 0.000 0.268 731 Q C -1.504 174.648 176.000 0.254 0.000 1.045 731 Q CA -0.765 55.065 55.803 0.045 0.000 0.811 731 Q CB 2.948 31.741 28.738 0.091 0.000 1.305 731 Q HN 0.326 nan 8.270 nan 0.000 0.447 732 F N 2.287 122.271 119.950 0.058 0.000 2.308 732 F HA 0.311 4.835 4.527 -0.004 0.000 0.370 732 F C 0.954 176.777 175.800 0.039 0.000 1.100 732 F CA -1.352 56.674 58.000 0.043 0.000 1.108 732 F CB 0.516 39.540 39.000 0.041 0.000 1.293 732 F HN 0.510 nan 8.300 nan 0.000 0.478 733 N N 2.269 121.095 118.700 0.209 0.000 2.250 733 N HA -0.068 4.670 4.740 -0.004 0.000 0.181 733 N C 0.132 175.698 175.510 0.093 0.000 1.017 733 N CA 0.825 53.950 53.050 0.125 0.000 0.866 733 N CB 0.422 38.966 38.487 0.095 0.000 0.985 733 N HN 0.399 nan 8.380 nan 0.000 0.429 734 K N 0.879 121.327 120.400 0.079 0.000 2.345 734 K HA 0.490 4.808 4.320 -0.004 0.000 0.255 734 K C -0.841 175.788 176.600 0.049 0.000 0.934 734 K CA -0.336 55.983 56.287 0.053 0.000 0.801 734 K CB 2.351 34.870 32.500 0.033 0.000 1.137 734 K HN -0.100 nan 8.250 nan 0.000 0.424 735 L N 3.169 124.421 121.223 0.049 0.000 2.322 735 L HA 0.552 4.889 4.340 -0.004 0.000 0.281 735 L C -0.527 176.357 176.870 0.024 0.000 1.014 735 L CA -1.228 53.638 54.840 0.043 0.000 0.815 735 L CB 1.645 43.741 42.059 0.062 0.000 1.247 735 L HN 0.268 nan 8.230 nan 0.000 0.421 736 V N 1.099 121.019 119.914 0.010 0.000 2.769 736 V HA 0.360 4.478 4.120 -0.004 0.000 0.312 736 V C -0.195 175.903 176.094 0.007 0.000 1.058 736 V CA -0.768 61.535 62.300 0.006 0.000 0.952 736 V CB 2.280 34.100 31.823 -0.003 0.000 1.019 736 V HN 0.639 nan 8.190 nan 0.000 0.445 737 D N 0.775 121.180 120.400 0.009 0.000 2.377 737 D HA 0.458 5.096 4.640 -0.004 0.000 0.245 737 D C 0.352 176.656 176.300 0.006 0.000 1.196 737 D CA 0.284 54.290 54.000 0.010 0.000 0.962 737 D CB 1.728 42.535 40.800 0.011 0.000 1.127 737 D HN 0.308 nan 8.370 nan 0.000 0.471 738 V N 0.000 119.919 119.914 0.008 0.000 2.409 738 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 738 V CA 0.000 62.304 62.300 0.007 0.000 1.235 738 V CB 0.000 31.827 31.823 0.007 0.000 1.184 738 V HN 0.000 nan 8.190 nan 0.000 0.556