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 2aq4_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 0.029 0.000 0.988 305 K CA 0.000 56.308 56.287 0.035 0.000 0.838 305 K CB 0.000 32.517 32.500 0.029 0.000 1.064 306 R N 0.554 121.070 120.500 0.027 0.000 1.761 306 R HA -0.090 4.250 4.340 0.000 0.000 0.392 306 R C -0.747 175.570 176.300 0.029 0.000 1.218 306 R CA 0.499 56.616 56.100 0.029 0.000 0.940 306 R CB -1.713 28.602 30.300 0.024 0.000 2.917 306 R HN 0.721 nan 8.270 nan 0.000 0.491 307 I N 4.843 125.439 120.570 0.043 0.000 2.588 307 I HA 0.035 4.205 4.170 0.000 0.000 0.283 307 I C 1.094 177.240 176.117 0.049 0.000 1.119 307 I CA -0.394 60.931 61.300 0.042 0.000 1.419 307 I CB 1.052 39.120 38.000 0.113 0.000 1.394 307 I HN 0.222 nan 8.210 nan 0.000 0.562 308 V N 6.553 126.502 119.914 0.058 0.000 2.572 308 V HA 0.149 4.269 4.120 0.000 0.000 0.291 308 V C 0.850 177.049 176.094 0.175 0.000 1.039 308 V CA -0.368 61.990 62.300 0.096 0.000 1.055 308 V CB 0.826 32.706 31.823 0.094 0.000 0.969 308 V HN 0.879 nan 8.190 nan 0.000 0.482 309 A N 4.156 127.027 122.820 0.084 0.000 2.313 309 A HA 0.245 4.566 4.320 0.000 0.000 0.261 309 A C 1.459 178.983 177.584 -0.101 0.000 1.090 309 A CA 0.077 52.094 52.037 -0.035 0.000 0.807 309 A CB 0.245 19.172 19.000 -0.121 0.000 1.055 309 A HN 1.293 nan 8.150 nan 0.000 0.492 310 C N -0.490 118.446 119.300 -0.606 0.000 2.443 310 C HA 0.006 4.466 4.460 0.000 0.000 0.290 310 C C 1.029 175.795 174.990 -0.374 0.000 1.476 310 C CA 0.859 59.212 59.018 -1.109 0.000 1.772 310 C CB -1.368 25.421 27.740 -1.584 0.000 1.714 310 C HN 0.795 nan 8.230 nan 0.000 0.562 311 D N -0.516 119.780 120.400 -0.174 0.000 2.395 311 D HA 0.064 4.705 4.640 0.000 0.000 0.213 311 D C -0.016 176.329 176.300 0.075 0.000 1.110 311 D CA -0.028 54.014 54.000 0.070 0.000 0.835 311 D CB -0.596 40.233 40.800 0.049 0.000 0.965 311 D HN 0.535 nan 8.370 nan 0.000 0.505 312 D N 1.091 121.533 120.400 0.070 0.000 2.210 312 D HA 0.125 4.765 4.640 0.000 0.000 0.249 312 D C -1.595 174.776 176.300 0.119 0.000 1.078 312 D CA -1.910 52.143 54.000 0.090 0.000 0.875 312 D CB 2.573 43.429 40.800 0.092 0.000 1.175 312 D HN -0.225 nan 8.370 nan 0.000 0.440 313 P HA -0.121 nan 4.420 nan 0.000 0.218 313 P C -0.155 177.184 177.300 0.065 0.000 1.146 313 P CA 1.178 64.316 63.100 0.063 0.000 0.813 313 P CB 0.128 31.851 31.700 0.038 0.000 0.778 314 D N -2.793 117.651 120.400 0.074 0.000 2.491 314 D HA 0.037 4.677 4.640 0.000 0.000 0.228 314 D C 1.146 177.471 176.300 0.041 0.000 1.183 314 D CA -0.555 53.473 54.000 0.047 0.000 0.827 314 D CB -1.085 39.730 40.800 0.025 0.000 0.989 314 D HN 0.026 nan 8.370 nan 0.000 0.494 315 F N 1.486 121.405 119.950 -0.050 0.000 2.065 315 F HA -0.182 4.345 4.527 0.000 0.000 0.298 315 F C 1.537 177.250 175.800 -0.145 0.000 1.112 315 F CA 1.632 59.596 58.000 -0.060 0.000 1.212 315 F CB -0.127 38.866 39.000 -0.012 0.000 0.975 315 F HN 0.007 nan 8.300 nan 0.000 0.476 316 L N -0.654 120.392 121.223 -0.296 0.000 2.046 316 L HA -0.242 4.098 4.340 0.000 0.000 0.208 316 L C 2.371 178.797 176.870 -0.740 0.000 1.077 316 L CA 1.827 56.201 54.840 -0.775 0.000 0.747 316 L CB -1.285 40.301 42.059 -0.789 0.000 0.896 316 L HN 0.171 nan 8.230 nan 0.000 0.432 317 T N -1.197 113.153 114.554 -0.340 0.000 2.684 317 T HA -0.238 4.113 4.350 0.000 0.000 0.267 317 T C 2.145 176.753 174.700 -0.153 0.000 1.036 317 T CA 1.970 63.975 62.100 -0.159 0.000 1.148 317 T CB -0.201 68.636 68.868 -0.051 0.000 0.863 317 T HN 0.344 nan 8.240 nan 0.000 0.436 318 S N -0.250 115.359 115.700 -0.151 0.000 2.377 318 S HA -0.074 4.397 4.470 0.000 0.000 0.223 318 S C 1.920 176.543 174.600 0.037 0.000 1.030 318 S CA 0.593 58.789 58.200 -0.008 0.000 0.970 318 S CB -0.485 62.705 63.200 -0.017 0.000 0.830 318 S HN 0.549 nan 8.310 nan 0.000 0.473 319 Y N 1.470 121.499 120.300 -0.451 0.000 2.163 319 Y HA 0.060 4.610 4.550 0.000 0.000 0.288 319 Y C 1.731 177.511 175.900 -0.199 0.000 1.136 319 Y CA 1.448 59.277 58.100 -0.451 0.000 1.147 319 Y CB -0.959 36.919 38.460 -0.970 0.000 0.987 319 Y HN 0.396 nan 8.280 nan 0.000 0.509 320 F N -0.128 119.502 119.950 -0.533 0.000 2.202 320 F HA -0.232 4.295 4.527 0.000 0.000 0.301 320 F C 2.479 177.921 175.800 -0.596 0.000 1.082 320 F CA 0.360 57.842 58.000 -0.862 0.000 1.313 320 F CB -0.350 37.928 39.000 -1.203 0.000 1.024 320 F HN 0.216 nan 8.300 nan 0.000 0.495 321 A N -1.303 121.417 122.820 -0.166 0.000 2.119 321 A HA -0.119 4.201 4.320 0.000 0.000 0.217 321 A C 1.590 179.009 177.584 -0.275 0.000 1.153 321 A CA 1.031 52.949 52.037 -0.198 0.000 0.692 321 A CB -0.629 18.258 19.000 -0.187 0.000 0.799 321 A HN 0.433 nan 8.150 nan 0.000 0.458 322 H N -1.429 117.556 119.070 -0.140 0.000 2.855 322 H HA 0.139 4.696 4.556 0.000 0.000 0.259 322 H C 0.575 175.845 175.328 -0.097 0.000 0.972 322 H CA 0.636 56.652 56.048 -0.053 0.000 1.213 322 H CB 0.255 29.935 29.762 -0.137 0.000 1.451 322 H HN 0.462 nan 8.280 nan 0.000 0.484 323 S N 3.032 118.624 115.700 -0.180 0.000 2.465 323 S HA 0.015 4.485 4.470 0.000 0.000 0.280 323 S C 1.724 176.322 174.600 -0.003 0.000 1.232 323 S CA -0.744 57.344 58.200 -0.187 0.000 1.066 323 S CB 0.770 63.666 63.200 -0.506 0.000 0.929 323 S HN 0.416 nan 8.310 nan 0.000 0.494 324 R N 5.457 126.014 120.500 0.096 0.000 2.148 324 R HA 0.009 4.349 4.340 0.000 0.000 0.223 324 R C 1.425 177.856 176.300 0.219 0.000 1.088 324 R CA 1.194 57.480 56.100 0.310 0.000 0.985 324 R CB -1.065 29.562 30.300 0.546 0.000 0.880 324 R HN 0.722 nan 8.270 nan 0.000 0.451 325 L N 0.713 122.004 121.223 0.114 0.000 2.056 325 L HA -0.136 4.204 4.340 0.000 0.000 0.207 325 L C 3.049 179.890 176.870 -0.048 0.000 1.078 325 L CA 1.705 56.582 54.840 0.062 0.000 0.749 325 L CB -0.987 41.114 42.059 0.071 0.000 0.901 325 L HN 0.340 nan 8.230 nan 0.000 0.433 326 H N -0.013 118.927 119.070 -0.218 0.000 2.353 326 H HA -0.223 4.334 4.556 0.000 0.000 0.298 326 H C 2.173 177.184 175.328 -0.529 0.000 1.103 326 H CA 2.009 57.792 56.048 -0.441 0.000 1.293 326 H CB -0.080 29.280 29.762 -0.671 0.000 1.372 326 H HN 0.462 nan 8.280 nan 0.000 0.501 327 H N -0.355 118.358 119.070 -0.595 0.000 2.387 327 H HA -0.126 4.430 4.556 0.000 0.000 0.299 327 H C 2.510 177.372 175.328 -0.776 0.000 1.090 327 H CA 1.083 56.515 56.048 -1.026 0.000 1.332 327 H CB 0.123 29.065 29.762 -1.366 0.000 1.386 327 H HN 0.263 nan 8.280 nan 0.000 0.516 328 L N 0.533 121.698 121.223 -0.097 0.000 1.994 328 L HA -0.155 4.185 4.340 0.000 0.000 0.208 328 L C 2.644 179.549 176.870 0.059 0.000 1.071 328 L CA 1.309 56.284 54.840 0.225 0.000 0.745 328 L CB -0.832 41.339 42.059 0.187 0.000 0.892 328 L HN 0.055 nan 8.230 nan 0.000 0.431 329 S N -0.741 114.878 115.700 -0.135 0.000 2.353 329 S HA -0.221 4.249 4.470 0.000 0.000 0.222 329 S C 2.080 176.544 174.600 -0.228 0.000 1.035 329 S CA 1.266 59.362 58.200 -0.173 0.000 1.025 329 S CB -0.512 62.548 63.200 -0.232 0.000 0.902 329 S HN 0.580 nan 8.310 nan 0.000 0.440 330 A N 1.098 123.627 122.820 -0.486 0.000 1.877 330 A HA -0.138 4.182 4.320 0.000 0.000 0.216 330 A C 1.912 179.421 177.584 -0.125 0.000 1.186 330 A CA 1.393 53.167 52.037 -0.439 0.000 0.620 330 A CB -0.917 17.622 19.000 -0.769 0.000 0.822 330 A HN 0.650 nan 8.150 nan 0.000 0.443 331 W N 0.378 121.628 121.300 -0.083 0.000 2.363 331 W HA -0.106 4.554 4.660 0.000 0.000 0.296 331 W C 2.320 178.837 176.519 -0.002 0.000 1.212 331 W CA 1.398 58.749 57.345 0.011 0.000 1.260 331 W CB -0.659 28.864 29.460 0.104 0.000 1.131 331 W HN 0.483 nan 8.180 nan 0.000 0.530 332 K N 0.512 121.050 120.400 0.231 0.000 2.002 332 K HA -0.158 4.162 4.320 0.000 0.000 0.209 332 K C 2.198 178.833 176.600 0.059 0.000 1.048 332 K CA 2.004 58.365 56.287 0.122 0.000 0.930 332 K CB -0.407 32.146 32.500 0.088 0.000 0.714 332 K HN -0.083 nan 8.250 nan 0.000 0.438 333 A N 1.787 124.620 122.820 0.023 0.000 1.917 333 A HA -0.223 4.097 4.320 0.000 0.000 0.219 333 A C 1.852 179.449 177.584 0.022 0.000 1.182 333 A CA 1.993 54.033 52.037 0.005 0.000 0.633 333 A CB -0.736 18.247 19.000 -0.029 0.000 0.819 333 A HN 0.436 nan 8.150 nan 0.000 0.448 334 N N 0.031 118.756 118.700 0.041 0.000 2.142 334 N HA -0.071 4.669 4.740 0.000 0.000 0.186 334 N C 1.665 177.198 175.510 0.039 0.000 1.023 334 N CA 1.336 54.416 53.050 0.050 0.000 0.852 334 N CB -0.516 38.026 38.487 0.091 0.000 0.998 334 N HN 0.520 nan 8.380 nan 0.000 0.424 335 L N 1.208 122.453 121.223 0.037 0.000 2.046 335 L HA -0.142 4.198 4.340 0.000 0.000 0.208 335 L C 2.198 179.075 176.870 0.012 0.000 1.077 335 L CA 1.164 55.987 54.840 -0.029 0.000 0.747 335 L CB -0.308 41.706 42.059 -0.075 0.000 0.896 335 L HN 0.145 nan 8.230 nan 0.000 0.432 336 K N -0.097 120.318 120.400 0.025 0.000 2.020 336 K HA -0.223 4.098 4.320 0.000 0.000 0.212 336 K C 1.796 178.452 176.600 0.094 0.000 1.050 336 K CA 1.797 58.110 56.287 0.043 0.000 0.929 336 K CB -0.324 32.184 32.500 0.013 0.000 0.714 336 K HN 0.273 nan 8.250 nan 0.000 0.443 337 D N 0.645 121.079 120.400 0.056 0.000 2.123 337 D HA -0.170 4.470 4.640 0.000 0.000 0.196 337 D C 1.843 178.169 176.300 0.044 0.000 0.992 337 D CA 1.108 55.137 54.000 0.048 0.000 0.833 337 D CB -0.007 40.808 40.800 0.025 0.000 0.954 337 D HN 0.204 nan 8.370 nan 0.000 0.455 338 K N -0.181 120.239 120.400 0.034 0.000 2.097 338 K HA -0.154 4.167 4.320 0.000 0.000 0.205 338 K C 2.191 178.788 176.600 -0.004 0.000 1.050 338 K CA 0.576 56.862 56.287 -0.001 0.000 0.938 338 K CB -0.282 32.204 32.500 -0.024 0.000 0.718 338 K HN 0.032 nan 8.250 nan 0.000 0.442 339 F N 1.845 121.751 119.950 -0.074 0.000 2.095 339 F HA -0.209 4.318 4.527 0.000 0.000 0.298 339 F C 1.734 177.503 175.800 -0.052 0.000 1.104 339 F CA 1.528 59.490 58.000 -0.064 0.000 1.232 339 F CB -0.135 38.829 39.000 -0.060 0.000 0.987 339 F HN -0.041 nan 8.300 nan 0.000 0.475 340 L N 0.096 121.408 121.223 0.149 0.000 2.046 340 L HA -0.254 4.086 4.340 0.000 0.000 0.208 340 L C 2.251 179.064 176.870 -0.094 0.000 1.077 340 L CA 1.244 56.112 54.840 0.047 0.000 0.747 340 L CB -0.950 41.159 42.059 0.083 0.000 0.896 340 L HN 0.207 nan 8.230 nan 0.000 0.432 341 N N 0.367 119.018 118.700 -0.083 0.000 2.120 341 N HA -0.190 4.550 4.740 0.000 0.000 0.188 341 N C 1.690 177.096 175.510 -0.173 0.000 1.024 341 N CA 1.382 54.365 53.050 -0.111 0.000 0.852 341 N CB -0.236 38.210 38.487 -0.069 0.000 1.003 341 N HN 0.470 nan 8.380 nan 0.000 0.424 342 E N 0.331 120.404 120.200 -0.211 0.000 2.274 342 E HA 0.045 4.395 4.350 0.000 0.000 0.194 342 E C 0.486 176.917 176.600 -0.283 0.000 0.996 342 E CA 0.429 56.696 56.400 -0.222 0.000 0.840 342 E CB 0.055 29.620 29.700 -0.224 0.000 0.772 342 E HN 0.341 nan 8.360 nan 0.000 0.491 343 N N 0.536 119.006 118.700 -0.384 0.000 2.234 343 N HA 0.130 4.870 4.740 0.000 0.000 0.227 343 N C 1.263 176.623 175.510 -0.250 0.000 1.151 343 N CA 0.033 52.870 53.050 -0.356 0.000 0.865 343 N CB 0.616 38.754 38.487 -0.582 0.000 1.066 343 N HN 0.174 nan 8.380 nan 0.000 0.515 344 I N 0.448 120.837 120.570 -0.301 0.000 2.181 344 I HA -0.288 3.882 4.170 0.000 0.000 0.247 344 I C 0.946 176.825 176.117 -0.396 0.000 1.081 344 I CA 1.453 62.511 61.300 -0.404 0.000 1.340 344 I CB -0.277 37.347 38.000 -0.628 0.000 1.036 344 I HN 0.214 nan 8.210 nan 0.000 0.417 345 H N 0.547 119.588 119.070 -0.048 0.000 2.486 345 H HA 0.370 4.926 4.556 0.000 0.000 0.284 345 H C 0.022 175.330 175.328 -0.033 0.000 1.103 345 H CA -0.118 55.910 56.048 -0.032 0.000 1.089 345 H CB 0.181 29.927 29.762 -0.028 0.000 1.603 345 H HN 0.148 nan 8.280 nan 0.000 0.557 346 K N 1.071 121.482 120.400 0.019 0.000 2.235 346 K HA 0.304 4.625 4.320 0.000 0.000 0.266 346 K C -0.494 176.115 176.600 0.016 0.000 0.980 346 K CA -0.577 55.712 56.287 0.003 0.000 0.849 346 K CB 0.819 33.287 32.500 -0.052 0.000 1.098 346 K HN 0.305 nan 8.250 nan 0.000 0.445 347 Y N 1.505 121.824 120.300 0.033 0.000 2.393 347 Y HA 0.136 4.686 4.550 0.000 0.000 0.338 347 Y C 1.222 177.152 175.900 0.051 0.000 1.029 347 Y CA 0.070 58.196 58.100 0.042 0.000 1.239 347 Y CB 0.947 39.431 38.460 0.040 0.000 1.170 347 Y HN 0.794 nan 8.280 nan 0.000 0.515 348 T N 0.883 115.477 114.554 0.067 0.000 2.987 348 T HA 0.137 4.488 4.350 0.000 0.000 0.248 348 T C 0.533 175.296 174.700 0.105 0.000 0.997 348 T CA 0.461 62.619 62.100 0.098 0.000 1.013 348 T CB -0.194 68.749 68.868 0.125 0.000 1.077 348 T HN 0.624 nan 8.240 nan 0.000 0.483 349 K N 1.544 122.000 120.400 0.093 0.000 2.295 349 K HA 0.403 4.724 4.320 0.000 0.000 0.270 349 K C -0.401 176.265 176.600 0.110 0.000 1.011 349 K CA -0.055 56.292 56.287 0.101 0.000 0.953 349 K CB 1.012 33.568 32.500 0.093 0.000 0.956 349 K HN 0.334 nan 8.250 nan 0.000 0.477 350 I N 1.738 122.397 120.570 0.148 0.000 2.488 350 I HA 0.107 4.277 4.170 0.000 0.000 0.299 350 I C 0.875 177.138 176.117 0.243 0.000 0.984 350 I CA -0.410 61.001 61.300 0.184 0.000 1.250 350 I CB 1.751 39.830 38.000 0.133 0.000 1.389 350 I HN 0.754 nan 8.210 nan 0.000 0.488 351 T N -0.576 114.078 114.554 0.167 0.000 2.937 351 T HA 0.247 4.597 4.350 0.000 0.000 0.283 351 T C 0.606 175.329 174.700 0.039 0.000 1.012 351 T CA -0.714 61.397 62.100 0.018 0.000 0.997 351 T CB 1.632 70.499 68.868 -0.001 0.000 1.136 351 T HN 0.447 nan 8.240 nan 0.000 0.551 352 D N 0.581 120.898 120.400 -0.138 0.000 2.144 352 D HA -0.046 4.594 4.640 0.000 0.000 0.199 352 D C 2.443 178.769 176.300 0.043 0.000 0.984 352 D CA 1.896 55.876 54.000 -0.035 0.000 0.834 352 D CB -0.459 40.285 40.800 -0.093 0.000 0.955 352 D HN 0.801 nan 8.370 nan 0.000 0.465 353 K N 1.083 121.499 120.400 0.027 0.000 2.209 353 K HA -0.102 4.219 4.320 0.000 0.000 0.204 353 K C 0.899 177.539 176.600 0.067 0.000 1.048 353 K CA 0.927 57.236 56.287 0.037 0.000 0.940 353 K CB -0.519 31.995 32.500 0.024 0.000 0.729 353 K HN 0.113 nan 8.250 nan 0.000 0.451 354 D N 0.896 121.368 120.400 0.120 0.000 2.389 354 D HA 0.153 4.793 4.640 0.000 0.000 0.247 354 D C -0.508 175.872 176.300 0.134 0.000 1.128 354 D CA 0.411 54.511 54.000 0.168 0.000 0.884 354 D CB 1.300 42.263 40.800 0.273 0.000 1.194 354 D HN 0.253 nan 8.370 nan 0.000 0.441 355 T N 2.789 117.399 114.554 0.092 0.000 2.771 355 T HA 0.469 4.819 4.350 0.000 0.000 0.281 355 T C -0.508 174.243 174.700 0.086 0.000 0.982 355 T CA -0.570 61.523 62.100 -0.011 0.000 0.978 355 T CB 0.378 69.247 68.868 0.003 0.000 0.930 355 T HN 0.255 nan 8.240 nan 0.000 0.447 356 Y N 0.889 121.257 120.300 0.114 0.000 2.534 356 Y HA 0.794 5.344 4.550 0.000 0.000 0.345 356 Y C -1.483 174.496 175.900 0.132 0.000 1.031 356 Y CA -1.944 56.230 58.100 0.124 0.000 1.022 356 Y CB 0.892 39.416 38.460 0.105 0.000 1.292 356 Y HN 0.478 nan 8.280 nan 0.000 0.459 357 I N 4.392 125.214 120.570 0.420 0.000 2.404 357 I HA 0.355 4.526 4.170 0.000 0.000 0.293 357 I C -0.756 175.582 176.117 0.369 0.000 0.992 357 I CA -0.992 60.510 61.300 0.337 0.000 1.149 357 I CB 1.626 39.860 38.000 0.390 0.000 1.315 357 I HN 0.501 nan 8.210 nan 0.000 0.446 358 I N 5.909 126.584 120.570 0.174 0.000 2.353 358 I HA 0.290 4.460 4.170 0.000 0.000 0.293 358 I C -0.624 175.555 176.117 0.103 0.000 0.992 358 I CA -0.265 61.115 61.300 0.133 0.000 1.268 358 I CB 0.873 38.889 38.000 0.026 0.000 1.387 358 I HN 0.325 nan 8.210 nan 0.000 0.478 359 F N 4.749 124.677 119.950 -0.037 0.000 2.403 359 F HA 0.284 4.811 4.527 0.000 0.000 0.355 359 F C 0.470 176.230 175.800 -0.067 0.000 1.119 359 F CA -0.558 57.437 58.000 -0.009 0.000 1.007 359 F CB 0.622 39.639 39.000 0.028 0.000 1.194 359 F HN 0.369 nan 8.300 nan 0.000 0.443 360 H N 5.645 124.750 119.070 0.059 0.000 2.594 360 H HA 0.550 5.107 4.556 0.000 0.000 0.304 360 H C -0.796 174.568 175.328 0.060 0.000 1.068 360 H CA -0.364 55.698 56.048 0.023 0.000 1.308 360 H CB 0.672 30.433 29.762 -0.003 0.000 1.409 360 H HN 0.528 nan 8.280 nan 0.000 0.460 361 I N 4.800 125.545 120.570 0.291 0.000 2.466 361 I HA 0.212 4.382 4.170 0.000 0.000 0.289 361 I C -0.463 175.802 176.117 0.247 0.000 1.026 361 I CA -0.628 60.814 61.300 0.238 0.000 1.078 361 I CB 2.218 40.332 38.000 0.189 0.000 1.249 361 I HN 0.467 nan 8.210 nan 0.000 0.429 362 D N 5.892 126.364 120.400 0.121 0.000 2.990 362 D HA 0.308 4.949 4.640 0.000 0.000 0.227 362 D C -1.226 175.053 176.300 -0.035 0.000 1.249 362 D CA -0.394 53.624 54.000 0.030 0.000 0.891 362 D CB 2.013 42.855 40.800 0.070 0.000 1.647 362 D HN 0.087 nan 8.370 nan 0.000 0.530 363 F N 1.919 121.692 119.950 -0.296 0.000 2.518 363 F HA 0.106 4.633 4.527 0.000 0.000 0.359 363 F C 1.321 177.137 175.800 0.028 0.000 1.118 363 F CA 0.217 58.133 58.000 -0.141 0.000 1.287 363 F CB 0.498 39.383 39.000 -0.192 0.000 1.132 363 F HN 0.111 nan 8.300 nan 0.000 0.587 364 D N 1.952 122.517 120.400 0.274 0.000 2.414 364 D HA 0.037 4.677 4.640 0.000 0.000 0.242 364 D C 0.409 176.953 176.300 0.407 0.000 1.129 364 D CA 0.060 54.248 54.000 0.313 0.000 0.885 364 D CB 0.530 41.465 40.800 0.226 0.000 1.198 364 D HN 0.832 nan 8.370 nan 0.000 0.437 365 C N 1.896 121.438 119.300 0.403 0.000 2.638 365 C HA -0.236 4.224 4.460 0.000 0.000 0.192 365 C C 0.597 175.767 174.990 0.300 0.000 1.438 365 C CA -1.071 58.121 59.018 0.290 0.000 2.344 365 C CB -2.859 25.049 27.740 0.280 0.000 1.518 365 C HN 0.434 nan 8.230 nan 0.000 0.342 366 F N 2.871 122.854 119.950 0.055 0.000 2.506 366 F HA 0.553 5.080 4.527 0.000 0.000 0.351 366 F C 0.867 176.683 175.800 0.027 0.000 1.136 366 F CA 0.391 58.385 58.000 -0.011 0.000 1.298 366 F CB 0.019 38.913 39.000 -0.176 0.000 1.145 366 F HN 0.538 nan 8.300 nan 0.000 0.593 367 F N 0.989 120.427 119.950 -0.854 0.000 2.477 367 F HA -0.307 4.220 4.527 0.000 0.000 0.736 367 F C 1.726 177.381 175.800 -0.242 0.000 0.487 367 F CA 1.684 59.168 58.000 -0.860 0.000 0.945 367 F CB -2.097 36.432 39.000 -0.786 0.000 1.756 367 F HN 0.467 nan 8.300 nan 0.000 0.275 368 A N -0.488 122.396 122.820 0.107 0.000 1.897 368 A HA -0.015 4.305 4.320 0.000 0.000 0.215 368 A C 1.903 179.658 177.584 0.286 0.000 1.181 368 A CA 2.576 54.733 52.037 0.200 0.000 0.620 368 A CB -1.046 18.085 19.000 0.217 0.000 0.821 368 A HN 0.578 nan 8.150 nan 0.000 0.443 369 T N -0.343 114.340 114.554 0.214 0.000 2.708 369 T HA -0.107 4.243 4.350 0.000 0.000 0.266 369 T C 1.871 176.549 174.700 -0.036 0.000 1.037 369 T CA 1.732 63.806 62.100 -0.043 0.000 1.146 369 T CB -0.319 68.601 68.868 0.086 0.000 0.865 369 T HN 0.146 nan 8.240 nan 0.000 0.435 370 V N 1.456 121.355 119.914 -0.024 0.000 2.488 370 V HA -0.030 4.090 4.120 0.000 0.000 0.246 370 V C 2.839 178.922 176.094 -0.019 0.000 1.046 370 V CA 1.365 63.644 62.300 -0.035 0.000 1.053 370 V CB -1.092 30.678 31.823 -0.089 0.000 0.679 370 V HN 0.492 nan 8.190 nan 0.000 0.458 371 A N -0.706 122.145 122.820 0.053 0.000 1.933 371 A HA -0.270 4.050 4.320 0.000 0.000 0.218 371 A C 2.152 179.712 177.584 -0.040 0.000 1.175 371 A CA 2.108 54.118 52.037 -0.044 0.000 0.628 371 A CB -0.714 18.259 19.000 -0.046 0.000 0.814 371 A HN 0.644 nan 8.150 nan 0.000 0.444 372 Y N 0.536 120.787 120.300 -0.081 0.000 2.133 372 Y HA -0.130 4.420 4.550 0.000 0.000 0.287 372 Y C 1.950 177.788 175.900 -0.103 0.000 1.134 372 Y CA 1.833 59.891 58.100 -0.070 0.000 1.133 372 Y CB -0.382 38.060 38.460 -0.029 0.000 0.987 372 Y HN 0.203 nan 8.280 nan 0.000 0.502 373 L N -0.878 120.285 121.223 -0.100 0.000 2.081 373 L HA -0.317 4.024 4.340 0.000 0.000 0.212 373 L C 1.965 178.711 176.870 -0.206 0.000 1.080 373 L CA 1.331 56.064 54.840 -0.178 0.000 0.754 373 L CB -0.758 41.248 42.059 -0.088 0.000 0.893 373 L HN 0.335 nan 8.230 nan 0.000 0.433 374 C N -0.477 118.717 119.300 -0.176 0.000 2.693 374 C HA 0.110 4.570 4.460 0.000 0.000 0.286 374 C C 1.446 176.346 174.990 -0.149 0.000 1.277 374 C CA -0.853 58.071 59.018 -0.157 0.000 1.705 374 C CB -1.674 25.963 27.740 -0.173 0.000 1.879 374 C HN 0.343 nan 8.230 nan 0.000 0.607 375 R N 1.707 122.099 120.500 -0.180 0.000 2.643 375 R HA 0.270 4.610 4.340 0.000 0.000 0.270 375 R C 0.403 176.706 176.300 0.005 0.000 1.061 375 R CA 0.509 56.552 56.100 -0.095 0.000 1.107 375 R CB 0.479 30.695 30.300 -0.141 0.000 0.999 375 R HN 0.394 nan 8.270 nan 0.000 0.460 376 S N 1.521 117.298 115.700 0.129 0.000 2.589 376 S HA -0.061 4.409 4.470 0.000 0.000 0.265 376 S C 1.311 175.952 174.600 0.067 0.000 1.342 376 S CA -0.143 58.111 58.200 0.090 0.000 1.005 376 S CB 1.218 64.480 63.200 0.104 0.000 0.909 376 S HN 0.806 nan 8.310 nan 0.000 0.555 377 S N 0.657 116.353 115.700 -0.006 0.000 2.447 377 S HA -0.125 4.345 4.470 0.000 0.000 0.233 377 S C 1.824 176.381 174.600 -0.071 0.000 1.006 377 S CA 0.892 59.075 58.200 -0.028 0.000 0.957 377 S CB -1.237 61.941 63.200 -0.036 0.000 0.773 377 S HN 1.137 nan 8.310 nan 0.000 0.507 378 S N 0.517 116.114 115.700 -0.171 0.000 2.555 378 S HA 0.142 4.612 4.470 0.000 0.000 0.230 378 S C 0.730 175.047 174.600 -0.471 0.000 0.978 378 S CA -0.010 57.991 58.200 -0.331 0.000 0.934 378 S CB -0.873 62.073 63.200 -0.423 0.000 0.766 378 S HN 0.592 nan 8.310 nan 0.000 0.533 379 F N 2.242 122.182 119.950 -0.016 0.000 2.684 379 F HA 0.328 4.856 4.527 0.000 0.000 0.298 379 F C 2.086 177.880 175.800 -0.011 0.000 1.120 379 F CA -0.182 57.817 58.000 -0.002 0.000 1.332 379 F CB -0.043 38.958 39.000 0.001 0.000 0.986 379 F HN 0.267 nan 8.300 nan 0.000 0.524 380 S N 0.517 116.273 115.700 0.094 0.000 2.440 380 S HA -0.220 4.250 4.470 0.000 0.000 0.238 380 S C 2.055 176.712 174.600 0.095 0.000 1.010 380 S CA 0.936 59.169 58.200 0.056 0.000 0.972 380 S CB -0.442 62.768 63.200 0.016 0.000 0.774 380 S HN 0.322 nan 8.310 nan 0.000 0.501 381 A N -0.198 122.689 122.820 0.113 0.000 2.264 381 A HA 0.142 4.462 4.320 0.000 0.000 0.207 381 A C 2.097 179.775 177.584 0.156 0.000 1.196 381 A CA 0.765 52.869 52.037 0.110 0.000 0.778 381 A CB -1.354 17.697 19.000 0.085 0.000 0.779 381 A HN 0.715 nan 8.150 nan 0.000 0.483 382 C N -1.173 118.260 119.300 0.223 0.000 2.520 382 C HA 0.216 4.676 4.460 0.000 0.000 0.291 382 C C 0.359 175.532 174.990 0.305 0.000 1.364 382 C CA 0.892 60.087 59.018 0.295 0.000 1.781 382 C CB -0.385 27.587 27.740 0.386 0.000 2.171 382 C HN 0.725 nan 8.230 nan 0.000 0.516 383 D N -0.825 119.812 120.400 0.395 0.000 4.161 383 D HA -0.183 4.457 4.640 0.000 0.000 0.246 383 D C 0.037 176.354 176.300 0.028 0.000 1.064 383 D CA 0.271 54.406 54.000 0.224 0.000 1.187 383 D CB -1.480 39.406 40.800 0.142 0.000 0.871 383 D HN 0.482 nan 8.370 nan 0.000 0.413 384 F N 2.393 122.083 119.950 -0.433 0.000 2.307 384 F HA -0.115 4.413 4.527 0.000 0.000 0.301 384 F C 2.157 177.823 175.800 -0.223 0.000 1.076 384 F CA 1.057 58.704 58.000 -0.588 0.000 1.383 384 F CB 0.317 38.734 39.000 -0.972 0.000 1.055 384 F HN 0.196 nan 8.300 nan 0.000 0.526 385 K N -0.129 120.253 120.400 -0.031 0.000 2.305 385 K HA 0.098 4.418 4.320 0.000 0.000 0.199 385 K C 2.264 178.833 176.600 -0.052 0.000 1.047 385 K CA 1.124 57.395 56.287 -0.027 0.000 0.976 385 K CB -0.250 32.274 32.500 0.039 0.000 0.765 385 K HN 0.339 nan 8.250 nan 0.000 0.474 386 R N 0.807 121.283 120.500 -0.039 0.000 2.412 386 R HA 0.086 4.426 4.340 0.000 0.000 0.212 386 R C 0.024 176.325 176.300 0.002 0.000 0.878 386 R CA 0.301 56.397 56.100 -0.006 0.000 1.022 386 R CB -0.186 30.127 30.300 0.022 0.000 1.265 386 R HN 0.071 nan 8.270 nan 0.000 0.620 387 D N 1.398 121.783 120.400 -0.025 0.000 2.175 387 D HA 0.383 5.023 4.640 0.000 0.000 0.248 387 D C -2.653 173.613 176.300 -0.057 0.000 1.047 387 D CA -2.149 51.843 54.000 -0.014 0.000 0.883 387 D CB 1.973 42.780 40.800 0.011 0.000 1.180 387 D HN 0.094 nan 8.370 nan 0.000 0.438 388 P HA 0.315 nan 4.420 nan 0.000 0.282 388 P C -0.519 176.746 177.300 -0.060 0.000 1.274 388 P CA -0.130 62.961 63.100 -0.015 0.000 0.770 388 P CB 0.511 32.231 31.700 0.033 0.000 0.867 389 I N 3.659 124.163 120.570 -0.109 0.000 2.608 389 I HA 0.539 4.709 4.170 0.000 0.000 0.295 389 I C 0.182 176.255 176.117 -0.072 0.000 1.049 389 I CA -1.101 60.150 61.300 -0.081 0.000 1.063 389 I CB 2.427 40.383 38.000 -0.072 0.000 1.248 389 I HN 0.139 nan 8.210 nan 0.000 0.424 390 V N 3.452 123.326 119.914 -0.065 0.000 3.130 390 V HA 0.707 4.827 4.120 0.000 0.000 0.310 390 V C -1.110 174.913 176.094 -0.117 0.000 1.158 390 V CA -0.691 61.566 62.300 -0.071 0.000 1.029 390 V CB 2.206 33.996 31.823 -0.055 0.000 1.057 390 V HN 0.378 nan 8.190 nan 0.000 0.436 391 V N 2.084 121.903 119.914 -0.158 0.000 2.448 391 V HA 0.821 4.941 4.120 0.000 0.000 0.295 391 V C 0.113 175.953 176.094 -0.423 0.000 1.025 391 V CA 0.363 62.468 62.300 -0.325 0.000 0.859 391 V CB 0.859 32.487 31.823 -0.325 0.000 0.988 391 V HN 1.575 nan 8.190 nan 0.000 0.431 392 C N 2.800 121.811 119.300 -0.482 0.000 3.259 392 C HA 0.540 5.000 4.460 0.000 0.000 0.344 392 C C 0.754 175.655 174.990 -0.150 0.000 1.401 392 C CA -0.537 58.316 59.018 -0.276 0.000 1.219 392 C CB 1.437 29.141 27.740 -0.060 0.000 1.521 392 C HN 0.816 nan 8.230 nan 0.000 0.455 393 H N -0.016 119.173 119.070 0.198 0.000 2.476 393 H HA 0.336 4.892 4.556 0.000 0.000 0.292 393 H C 1.298 176.689 175.328 0.105 0.000 1.019 393 H CA 1.671 57.846 56.048 0.211 0.000 1.330 393 H CB 0.561 30.445 29.762 0.204 0.000 1.451 393 H HN 0.973 nan 8.280 nan 0.000 0.535 394 G N -0.515 108.396 108.800 0.186 0.000 3.252 394 G HA2 0.281 4.241 3.960 0.000 0.000 0.181 394 G HA3 0.281 4.241 3.960 0.000 0.000 0.181 394 G C 0.555 175.489 174.900 0.058 0.000 1.187 394 G CA 0.395 45.558 45.100 0.106 0.000 0.886 394 G HN 0.264 nan 8.290 nan 0.000 0.615 395 T N -3.626 110.943 114.554 0.025 0.000 3.080 395 T HA 0.351 4.701 4.350 0.000 0.000 0.280 395 T C 0.957 175.658 174.700 0.001 0.000 0.926 395 T CA 0.421 62.531 62.100 0.016 0.000 0.883 395 T CB 0.684 69.558 68.868 0.010 0.000 1.194 395 T HN 0.428 nan 8.240 nan 0.000 0.541 396 K N 1.063 121.444 120.400 -0.031 0.000 3.124 396 K HA 0.304 4.625 4.320 0.000 0.000 0.255 396 K C -0.491 176.025 176.600 -0.140 0.000 1.513 396 K CA -0.268 55.988 56.287 -0.051 0.000 1.066 396 K CB 0.548 33.008 32.500 -0.066 0.000 2.122 396 K HN -0.060 nan 8.250 nan 0.000 0.398 397 N N 1.756 120.231 118.700 -0.375 0.000 3.250 397 N HA 0.059 4.799 4.740 0.000 0.000 0.307 397 N C -1.100 173.806 175.510 -1.007 0.000 1.355 397 N CA 0.127 52.525 53.050 -1.087 0.000 1.192 397 N CB 0.889 38.537 38.487 -1.399 0.000 1.478 397 N HN 0.102 nan 8.380 nan 0.000 0.543 398 S N 0.123 115.581 115.700 -0.404 0.000 2.502 398 S HA 0.279 4.749 4.470 0.000 0.000 0.304 398 S C -0.815 173.864 174.600 0.131 0.000 1.097 398 S CA -0.777 57.367 58.200 -0.093 0.000 1.045 398 S CB 1.153 64.369 63.200 0.026 0.000 1.019 398 S HN 0.070 nan 8.310 nan 0.000 0.481 399 D N 3.006 123.554 120.400 0.248 0.000 2.389 399 D HA 0.216 4.856 4.640 0.000 0.000 0.247 399 D C 0.059 176.486 176.300 0.211 0.000 1.128 399 D CA 0.249 54.455 54.000 0.342 0.000 0.884 399 D CB 0.495 41.475 40.800 0.300 0.000 1.194 399 D HN 0.549 nan 8.370 nan 0.000 0.441 400 I N 2.836 123.510 120.570 0.173 0.000 2.372 400 I HA 0.033 4.203 4.170 0.000 0.000 0.298 400 I C 1.479 177.630 176.117 0.057 0.000 1.137 400 I CA -0.164 61.183 61.300 0.078 0.000 1.314 400 I CB 0.720 38.750 38.000 0.050 0.000 1.444 400 I HN 0.458 nan 8.210 nan 0.000 0.541 401 A N 4.325 127.183 122.820 0.063 0.000 1.902 401 A HA -0.081 4.239 4.320 0.000 0.000 0.217 401 A C 1.198 178.739 177.584 -0.071 0.000 1.181 401 A CA 1.291 53.371 52.037 0.070 0.000 0.623 401 A CB 0.022 19.206 19.000 0.308 0.000 0.818 401 A HN 0.586 nan 8.150 nan 0.000 0.443 402 S N -2.362 113.302 115.700 -0.059 0.000 2.533 402 S HA 0.494 4.964 4.470 0.000 0.000 0.271 402 S C -0.889 173.680 174.600 -0.051 0.000 1.143 402 S CA -0.262 57.892 58.200 -0.077 0.000 0.891 402 S CB 1.094 64.248 63.200 -0.076 0.000 1.105 402 S HN 1.066 nan 8.310 nan 0.000 0.468 403 C N 4.136 123.393 119.300 -0.072 0.000 2.563 403 C HA 0.825 5.285 4.460 0.000 0.000 0.314 403 C C 0.195 175.109 174.990 -0.126 0.000 1.199 403 C CA -1.193 57.771 59.018 -0.089 0.000 1.564 403 C CB 0.416 28.096 27.740 -0.100 0.000 2.173 403 C HN 0.965 nan 8.230 nan 0.000 0.485 404 N N 0.776 119.388 118.700 -0.146 0.000 2.371 404 N HA 0.050 4.790 4.740 0.000 0.000 0.243 404 N C 0.239 175.611 175.510 -0.229 0.000 1.287 404 N CA -0.039 52.883 53.050 -0.214 0.000 0.911 404 N CB 0.267 38.344 38.487 -0.683 0.000 1.142 404 N HN 0.757 nan 8.380 nan 0.000 0.451 405 Y N -0.161 120.024 120.300 -0.192 0.000 2.403 405 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 405 Y C 2.206 178.005 175.900 -0.168 0.000 1.143 405 Y CA 0.658 58.674 58.100 -0.140 0.000 1.257 405 Y CB -0.263 38.138 38.460 -0.099 0.000 0.984 405 Y HN 0.319 nan 8.280 nan 0.000 0.550 406 V N -0.469 119.383 119.914 -0.104 0.000 2.307 406 V HA -0.315 3.806 4.120 0.000 0.000 0.245 406 V C 2.531 178.597 176.094 -0.046 0.000 1.045 406 V CA 1.623 63.859 62.300 -0.107 0.000 1.024 406 V CB -1.293 30.472 31.823 -0.097 0.000 0.651 406 V HN 0.443 nan 8.190 nan 0.000 0.449 407 A N 0.219 123.023 122.820 -0.028 0.000 1.917 407 A HA -0.287 4.033 4.320 0.000 0.000 0.219 407 A C 2.325 179.920 177.584 0.019 0.000 1.182 407 A CA 2.199 54.276 52.037 0.066 0.000 0.633 407 A CB -0.545 18.442 19.000 -0.022 0.000 0.819 407 A HN 0.553 nan 8.150 nan 0.000 0.448 408 R N 0.066 120.494 120.500 -0.121 0.000 2.148 408 R HA -0.078 4.262 4.340 0.000 0.000 0.227 408 R C 2.442 178.659 176.300 -0.138 0.000 1.103 408 R CA 1.296 57.304 56.100 -0.154 0.000 0.983 408 R CB -0.383 29.743 30.300 -0.290 0.000 0.874 408 R HN 0.712 nan 8.270 nan 0.000 0.451 409 S N -0.103 115.475 115.700 -0.203 0.000 2.469 409 S HA -0.148 4.322 4.470 0.000 0.000 0.238 409 S C 1.392 175.746 174.600 -0.411 0.000 0.998 409 S CA 0.795 58.808 58.200 -0.313 0.000 0.957 409 S CB -0.228 62.734 63.200 -0.398 0.000 0.764 409 S HN 0.434 nan 8.310 nan 0.000 0.514 410 Y N 1.032 121.302 120.300 -0.050 0.000 2.482 410 Y HA 0.409 4.959 4.550 0.000 0.000 0.270 410 Y C 2.065 177.942 175.900 -0.039 0.000 1.152 410 Y CA 0.031 58.107 58.100 -0.040 0.000 1.292 410 Y CB 0.245 38.682 38.460 -0.038 0.000 1.070 410 Y HN 0.449 nan 8.280 nan 0.000 0.528 411 G N 0.488 109.315 108.800 0.046 0.000 2.184 411 G HA2 -0.251 3.709 3.960 0.000 0.000 0.206 411 G HA3 -0.251 3.709 3.960 0.000 0.000 0.206 411 G C 0.156 175.062 174.900 0.009 0.000 0.995 411 G CA -0.305 44.805 45.100 0.016 0.000 0.651 411 G HN 0.210 nan 8.290 nan 0.000 0.511 412 I N 1.656 122.241 120.570 0.026 0.000 2.710 412 I HA 0.459 4.629 4.170 0.000 0.000 0.286 412 I C 0.832 176.923 176.117 -0.043 0.000 1.181 412 I CA 1.155 62.457 61.300 0.003 0.000 1.430 412 I CB 0.690 38.702 38.000 0.020 0.000 1.367 412 I HN 0.431 nan 8.210 nan 0.000 0.577 413 K N 3.877 124.253 120.400 -0.040 0.000 2.435 413 K HA 0.366 4.686 4.320 0.000 0.000 0.251 413 K C 0.421 176.993 176.600 -0.047 0.000 0.954 413 K CA -0.751 55.501 56.287 -0.058 0.000 0.820 413 K CB 0.747 33.219 32.500 -0.046 0.000 1.292 413 K HN 0.543 nan 8.250 nan 0.000 0.436 414 N N 0.558 119.221 118.700 -0.061 0.000 2.073 414 N HA -0.161 4.580 4.740 0.000 0.000 0.199 414 N C 1.492 176.996 175.510 -0.010 0.000 1.023 414 N CA 2.512 55.535 53.050 -0.044 0.000 0.880 414 N CB -0.174 38.274 38.487 -0.065 0.000 1.052 414 N HN 0.865 nan 8.380 nan 0.000 0.449 415 G N -0.590 108.203 108.800 -0.013 0.000 3.518 415 G HA2 0.227 4.187 3.960 0.000 0.000 0.273 415 G HA3 0.227 4.187 3.960 0.000 0.000 0.273 415 G C 0.222 175.130 174.900 0.012 0.000 1.199 415 G CA -0.407 44.703 45.100 0.017 0.000 0.899 415 G HN 0.142 nan 8.290 nan 0.000 0.533 416 M N 0.608 120.218 119.600 0.016 0.000 2.241 416 M HA 0.333 4.814 4.480 0.000 0.000 0.335 416 M C -0.287 176.118 176.300 0.175 0.000 1.122 416 M CA -0.770 54.537 55.300 0.010 0.000 1.164 416 M CB 0.954 33.566 32.600 0.018 0.000 1.459 416 M HN 0.099 nan 8.290 nan 0.000 0.461 417 W N 2.825 124.144 121.300 0.032 0.000 2.170 417 W HA 0.174 4.834 4.660 0.000 0.000 0.336 417 W C 1.047 177.584 176.519 0.030 0.000 1.283 417 W CA -0.891 56.480 57.345 0.043 0.000 1.224 417 W CB -0.258 29.235 29.460 0.054 0.000 1.132 417 W HN 0.482 nan 8.180 nan 0.000 0.571 418 V N 2.245 122.309 119.914 0.250 0.000 2.380 418 V HA -0.363 3.757 4.120 0.000 0.000 0.251 418 V C 2.203 178.373 176.094 0.127 0.000 1.063 418 V CA 2.816 65.197 62.300 0.135 0.000 1.055 418 V CB -1.101 30.767 31.823 0.076 0.000 0.657 418 V HN 0.708 nan 8.190 nan 0.000 0.455 419 S N -0.536 115.262 115.700 0.164 0.000 2.368 419 S HA -0.304 4.166 4.470 0.000 0.000 0.224 419 S C 1.975 176.655 174.600 0.133 0.000 1.029 419 S CA 1.537 59.815 58.200 0.130 0.000 0.988 419 S CB -0.527 62.756 63.200 0.140 0.000 0.838 419 S HN 0.667 nan 8.310 nan 0.000 0.462 420 Q N 1.339 121.251 119.800 0.186 0.000 2.135 420 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 420 Q C 2.264 178.309 176.000 0.074 0.000 0.981 420 Q CA 1.520 57.395 55.803 0.120 0.000 0.856 420 Q CB -0.490 28.319 28.738 0.117 0.000 0.902 420 Q HN 0.731 nan 8.270 nan 0.000 0.425 421 A N 0.640 123.506 122.820 0.077 0.000 1.897 421 A HA -0.168 4.152 4.320 0.000 0.000 0.215 421 A C 1.755 179.346 177.584 0.013 0.000 1.181 421 A CA 1.341 53.403 52.037 0.042 0.000 0.620 421 A CB -0.400 18.624 19.000 0.040 0.000 0.821 421 A HN 0.462 nan 8.150 nan 0.000 0.443 422 E N 0.156 120.364 120.200 0.013 0.000 2.153 422 E HA -0.181 4.169 4.350 0.000 0.000 0.194 422 E C 1.785 178.374 176.600 -0.018 0.000 0.988 422 E CA 1.150 57.541 56.400 -0.015 0.000 0.811 422 E CB -0.180 29.521 29.700 0.001 0.000 0.746 422 E HN 0.579 nan 8.360 nan 0.000 0.466 423 K N 0.190 120.594 120.400 0.007 0.000 2.286 423 K HA -0.137 4.183 4.320 0.000 0.000 0.203 423 K C 1.773 178.369 176.600 -0.008 0.000 1.045 423 K CA 1.121 57.410 56.287 0.004 0.000 0.935 423 K CB -0.097 32.417 32.500 0.022 0.000 0.737 423 K HN 0.187 nan 8.250 nan 0.000 0.460 424 M N 0.551 120.143 119.600 -0.013 0.000 2.556 424 M HA 0.067 4.547 4.480 0.000 0.000 0.245 424 M C -0.012 176.255 176.300 -0.055 0.000 1.128 424 M CA 0.356 55.655 55.300 -0.001 0.000 1.069 424 M CB 0.263 32.884 32.600 0.036 0.000 1.469 424 M HN -0.003 nan 8.290 nan 0.000 0.494 425 L N 2.492 123.630 121.223 -0.141 0.000 2.276 425 L HA 0.356 4.696 4.340 0.000 0.000 0.286 425 L C -1.850 174.909 176.870 -0.185 0.000 1.061 425 L CA -2.029 52.630 54.840 -0.302 0.000 0.807 425 L CB 0.112 41.962 42.059 -0.348 0.000 1.177 425 L HN -0.059 nan 8.230 nan 0.000 0.429 426 P HA 0.093 nan 4.420 nan 0.000 0.274 426 P C -0.807 176.446 177.300 -0.077 0.000 1.260 426 P CA -0.600 62.457 63.100 -0.072 0.000 0.793 426 P CB 0.506 32.202 31.700 -0.007 0.000 1.048 427 N N -0.543 118.134 118.700 -0.038 0.000 2.483 427 N HA 0.323 5.063 4.740 0.000 0.000 0.264 427 N C 1.391 176.883 175.510 -0.031 0.000 1.197 427 N CA 1.630 54.661 53.050 -0.031 0.000 0.927 427 N CB -0.343 38.135 38.487 -0.014 0.000 1.065 427 N HN 0.760 nan 8.380 nan 0.000 0.461 428 G N 1.437 110.217 108.800 -0.033 0.000 2.175 428 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 428 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 428 G C -0.016 174.862 174.900 -0.037 0.000 0.982 428 G CA -0.238 44.848 45.100 -0.023 0.000 0.641 428 G HN 0.520 nan 8.290 nan 0.000 0.527 429 I N 0.649 121.171 120.570 -0.080 0.000 2.378 429 I HA 0.499 4.669 4.170 0.000 0.000 0.291 429 I C -0.429 175.616 176.117 -0.121 0.000 0.992 429 I CA -1.013 60.213 61.300 -0.123 0.000 1.154 429 I CB 1.792 39.657 38.000 -0.226 0.000 1.315 429 I HN -0.208 nan 8.210 nan 0.000 0.448 430 K N 6.221 126.575 120.400 -0.077 0.000 2.270 430 K HA 0.511 4.831 4.320 0.000 0.000 0.255 430 K C -0.740 175.832 176.600 -0.046 0.000 0.936 430 K CA -0.736 55.522 56.287 -0.048 0.000 0.809 430 K CB 2.031 34.525 32.500 -0.010 0.000 1.131 430 K HN 0.510 nan 8.250 nan 0.000 0.427 431 L N 4.481 125.678 121.223 -0.043 0.000 2.367 431 L HA 0.310 4.650 4.340 0.000 0.000 0.275 431 L C -0.255 176.617 176.870 0.003 0.000 1.129 431 L CA -0.248 54.573 54.840 -0.031 0.000 0.839 431 L CB 0.368 42.411 42.059 -0.026 0.000 1.133 431 L HN 0.517 nan 8.230 nan 0.000 0.453 432 I N 3.949 124.520 120.570 0.003 0.000 2.315 432 I HA 0.127 4.297 4.170 0.000 0.000 0.291 432 I C 0.109 176.204 176.117 -0.038 0.000 1.006 432 I CA -0.201 61.111 61.300 0.021 0.000 1.265 432 I CB 1.461 39.492 38.000 0.051 0.000 1.387 432 I HN 0.534 nan 8.210 nan 0.000 0.475 433 S N 7.675 123.356 115.700 -0.032 0.000 2.422 433 S HA 0.533 5.003 4.470 0.000 0.000 0.298 433 S C -0.104 174.349 174.600 -0.245 0.000 1.118 433 S CA -0.584 57.562 58.200 -0.090 0.000 1.083 433 S CB 0.690 63.880 63.200 -0.017 0.000 0.971 433 S HN 0.346 nan 8.310 nan 0.000 0.478 434 L N 5.343 126.374 121.223 -0.321 0.000 2.360 434 L HA 0.567 4.907 4.340 0.000 0.000 0.271 434 L C -1.884 174.791 176.870 -0.326 0.000 1.057 434 L CA -2.339 52.228 54.840 -0.455 0.000 0.803 434 L CB 1.003 42.823 42.059 -0.398 0.000 1.207 434 L HN 0.345 nan 8.230 nan 0.000 0.445 435 P HA 0.100 nan 4.420 nan 0.000 0.276 435 P C -1.343 175.757 177.300 -0.333 0.000 1.261 435 P CA -0.364 62.617 63.100 -0.198 0.000 0.800 435 P CB 0.539 32.215 31.700 -0.041 0.000 1.066 436 Y N -0.345 119.749 120.300 -0.343 0.000 2.304 436 Y HA 0.280 4.830 4.550 0.000 0.000 0.327 436 Y C 1.265 176.681 175.900 -0.808 0.000 1.209 436 Y CA 0.669 58.396 58.100 -0.622 0.000 1.299 436 Y CB 0.512 38.334 38.460 -1.064 0.000 1.249 436 Y HN 0.255 nan 8.280 nan 0.000 0.519 437 T N 0.085 113.949 114.554 -1.150 0.000 3.327 437 T HA 0.294 4.644 4.350 0.000 0.000 0.373 437 T C 0.437 174.167 174.700 -1.616 0.000 1.589 437 T CA -0.556 60.901 62.100 -1.071 0.000 1.497 437 T CB -0.798 67.565 68.868 -0.841 0.000 1.032 437 T HN 0.506 nan 8.240 nan 0.000 0.640 438 F N 1.522 120.964 119.950 -0.847 0.000 2.126 438 F HA -0.015 4.512 4.527 0.000 0.000 0.299 438 F C 3.024 178.710 175.800 -0.189 0.000 1.096 438 F CA 1.825 59.530 58.000 -0.492 0.000 1.255 438 F CB -0.567 38.228 39.000 -0.341 0.000 0.997 438 F HN 0.610 nan 8.300 nan 0.000 0.479 439 E N 0.179 120.381 120.200 0.002 0.000 2.070 439 E HA -0.250 4.100 4.350 0.000 0.000 0.197 439 E C 1.912 178.471 176.600 -0.068 0.000 1.004 439 E CA 1.691 58.110 56.400 0.031 0.000 0.805 439 E CB -0.889 28.814 29.700 0.005 0.000 0.744 439 E HN 0.379 nan 8.360 nan 0.000 0.451 440 Q N -0.910 118.730 119.800 -0.268 0.000 2.119 440 Q HA 0.025 4.365 4.340 0.000 0.000 0.201 440 Q C 2.212 178.105 176.000 -0.179 0.000 0.972 440 Q CA 1.155 56.815 55.803 -0.238 0.000 0.847 440 Q CB -0.407 28.141 28.738 -0.317 0.000 0.903 440 Q HN 0.781 nan 8.270 nan 0.000 0.433 441 F N 1.064 120.872 119.950 -0.236 0.000 2.126 441 F HA -0.251 4.276 4.527 0.000 0.000 0.299 441 F C 2.698 178.375 175.800 -0.205 0.000 1.096 441 F CA 0.991 58.762 58.000 -0.382 0.000 1.255 441 F CB -0.143 38.568 39.000 -0.482 0.000 0.997 441 F HN 0.208 nan 8.300 nan 0.000 0.479 442 Q N 1.015 120.834 119.800 0.033 0.000 2.119 442 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 442 Q C 2.221 178.240 176.000 0.032 0.000 0.972 442 Q CA 1.174 56.941 55.803 -0.060 0.000 0.847 442 Q CB -0.107 28.725 28.738 0.156 0.000 0.903 442 Q HN 0.487 nan 8.270 nan 0.000 0.433 443 L N 0.605 121.860 121.223 0.053 0.000 2.046 443 L HA -0.219 4.121 4.340 0.000 0.000 0.208 443 L C 2.478 179.414 176.870 0.111 0.000 1.077 443 L CA 1.103 55.984 54.840 0.069 0.000 0.747 443 L CB -0.358 41.724 42.059 0.039 0.000 0.896 443 L HN 0.113 nan 8.230 nan 0.000 0.432 444 K N -0.647 119.825 120.400 0.119 0.000 2.097 444 K HA -0.111 4.209 4.320 0.000 0.000 0.205 444 K C 2.306 179.066 176.600 0.266 0.000 1.050 444 K CA 1.421 57.834 56.287 0.210 0.000 0.938 444 K CB -0.557 32.075 32.500 0.220 0.000 0.718 444 K HN 0.202 nan 8.250 nan 0.000 0.442 445 S N 1.384 117.172 115.700 0.147 0.000 2.368 445 S HA -0.152 4.319 4.470 0.000 0.000 0.225 445 S C 1.819 176.649 174.600 0.383 0.000 1.030 445 S CA 1.227 59.507 58.200 0.133 0.000 0.999 445 S CB 0.008 63.191 63.200 -0.029 0.000 0.844 445 S HN 0.322 nan 8.310 nan 0.000 0.459 446 E N 0.839 121.198 120.200 0.265 0.000 2.085 446 E HA -0.100 4.250 4.350 0.000 0.000 0.194 446 E C 2.427 179.187 176.600 0.266 0.000 0.994 446 E CA 1.177 57.733 56.400 0.259 0.000 0.801 446 E CB -0.381 29.412 29.700 0.155 0.000 0.743 446 E HN 0.646 nan 8.360 nan 0.000 0.453 447 A N 0.980 123.946 122.820 0.244 0.000 1.883 447 A HA -0.220 4.100 4.320 0.000 0.000 0.217 447 A C 2.006 179.739 177.584 0.248 0.000 1.186 447 A CA 1.371 53.534 52.037 0.210 0.000 0.624 447 A CB -0.851 18.265 19.000 0.192 0.000 0.822 447 A HN 0.359 nan 8.150 nan 0.000 0.444 448 F N -0.538 119.509 119.950 0.162 0.000 2.025 448 F HA -0.275 4.252 4.527 0.000 0.000 0.297 448 F C 2.182 177.982 175.800 -0.000 0.000 1.132 448 F CA 2.177 60.217 58.000 0.067 0.000 1.191 448 F CB -0.757 38.341 39.000 0.164 0.000 0.963 448 F HN 0.309 nan 8.300 nan 0.000 0.481 449 Y N 0.447 120.830 120.300 0.137 0.000 2.293 449 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 449 Y C 2.970 178.828 175.900 -0.069 0.000 1.137 449 Y CA 1.515 59.563 58.100 -0.088 0.000 1.202 449 Y CB -0.654 37.851 38.460 0.075 0.000 0.990 449 Y HN 0.273 nan 8.280 nan 0.000 0.537 450 S N -1.718 114.072 115.700 0.150 0.000 2.406 450 S HA -0.156 4.314 4.470 0.000 0.000 0.228 450 S C 1.929 176.543 174.600 0.023 0.000 1.020 450 S CA 1.442 59.692 58.200 0.082 0.000 0.965 450 S CB -0.870 62.380 63.200 0.083 0.000 0.798 450 S HN 0.331 nan 8.310 nan 0.000 0.488 451 T N 3.205 117.759 114.554 -0.001 0.000 2.708 451 T HA 0.066 4.416 4.350 0.000 0.000 0.266 451 T C 1.698 176.353 174.700 -0.075 0.000 1.037 451 T CA 1.591 63.672 62.100 -0.033 0.000 1.146 451 T CB -0.593 68.259 68.868 -0.027 0.000 0.865 451 T HN 0.326 nan 8.240 nan 0.000 0.435 452 L N 1.036 122.164 121.223 -0.158 0.000 1.989 452 L HA -0.177 4.163 4.340 0.000 0.000 0.211 452 L C 3.256 180.123 176.870 -0.005 0.000 1.071 452 L CA 2.063 56.832 54.840 -0.119 0.000 0.749 452 L CB -0.923 40.965 42.059 -0.285 0.000 0.890 452 L HN 0.284 nan 8.230 nan 0.000 0.431 453 K N 0.733 121.136 120.400 0.005 0.000 2.044 453 K HA -0.263 4.058 4.320 0.000 0.000 0.210 453 K C 2.148 178.746 176.600 -0.004 0.000 1.049 453 K CA 2.159 58.460 56.287 0.024 0.000 0.927 453 K CB -1.130 31.389 32.500 0.032 0.000 0.713 453 K HN 0.450 nan 8.250 nan 0.000 0.443 454 R N -0.228 120.263 120.500 -0.014 0.000 2.115 454 R HA 0.082 4.422 4.340 0.000 0.000 0.226 454 R C 0.530 176.803 176.300 -0.044 0.000 1.100 454 R CA 0.256 56.343 56.100 -0.022 0.000 0.980 454 R CB -0.437 29.855 30.300 -0.013 0.000 0.875 454 R HN 0.428 nan 8.270 nan 0.000 0.445 455 L N 1.805 122.989 121.223 -0.065 0.000 2.417 455 L HA 0.103 4.443 4.340 0.000 0.000 0.268 455 L C 0.228 177.018 176.870 -0.134 0.000 1.158 455 L CA -0.264 54.512 54.840 -0.106 0.000 0.819 455 L CB 0.713 42.690 42.059 -0.135 0.000 1.112 455 L HN 0.195 nan 8.230 nan 0.000 0.458 456 N N 3.017 121.626 118.700 -0.152 0.000 3.012 456 N HA 0.293 5.033 4.740 0.000 0.000 0.270 456 N C 0.309 175.690 175.510 -0.216 0.000 1.469 456 N CA 0.003 52.970 53.050 -0.137 0.000 0.928 456 N CB 0.775 39.211 38.487 -0.086 0.000 1.219 456 N HN 0.595 nan 8.380 nan 0.000 0.492 457 I N 0.250 120.598 120.570 -0.370 0.000 3.445 457 I HA 0.209 4.379 4.170 0.000 0.000 0.288 457 I C -0.145 175.549 176.117 -0.705 0.000 1.198 457 I CA 0.498 61.385 61.300 -0.688 0.000 1.417 457 I CB 0.308 37.638 38.000 -1.117 0.000 1.205 457 I HN 0.121 nan 8.210 nan 0.000 0.448 458 F N 0.230 120.105 119.950 -0.124 0.000 2.492 458 F HA 0.358 4.885 4.527 0.000 0.000 0.327 458 F C 1.268 177.044 175.800 -0.040 0.000 1.079 458 F CA -0.730 57.211 58.000 -0.098 0.000 0.967 458 F CB 0.815 39.747 39.000 -0.113 0.000 1.169 458 F HN -0.184 nan 8.300 nan 0.000 0.472 459 N N 1.006 119.821 118.700 0.192 0.000 2.376 459 N HA 0.017 4.757 4.740 0.000 0.000 0.177 459 N C -0.675 174.913 175.510 0.130 0.000 1.024 459 N CA 0.683 53.807 53.050 0.124 0.000 0.893 459 N CB 0.544 39.099 38.487 0.115 0.000 0.980 459 N HN 0.336 nan 8.380 nan 0.000 0.439 460 L N -1.170 120.143 121.223 0.150 0.000 2.549 460 L HA 0.536 4.876 4.340 0.000 0.000 0.259 460 L C -1.761 175.145 176.870 0.060 0.000 0.934 460 L CA -0.604 54.311 54.840 0.125 0.000 0.865 460 L CB 1.286 43.412 42.059 0.112 0.000 1.352 460 L HN -0.164 nan 8.230 nan 0.000 0.410 461 I N 4.941 125.582 120.570 0.118 0.000 2.448 461 I HA 0.400 4.570 4.170 0.000 0.000 0.281 461 I C -0.914 175.261 176.117 0.098 0.000 1.027 461 I CA -0.392 60.931 61.300 0.038 0.000 1.111 461 I CB 1.655 39.707 38.000 0.087 0.000 1.236 461 I HN 0.545 nan 8.210 nan 0.000 0.452 462 L N 8.605 129.785 121.223 -0.071 0.000 2.257 462 L HA 0.434 4.774 4.340 0.000 0.000 0.290 462 L C -2.174 174.656 176.870 -0.066 0.000 1.044 462 L CA -1.768 52.955 54.840 -0.195 0.000 0.810 462 L CB 0.990 42.885 42.059 -0.274 0.000 1.193 462 L HN 0.273 nan 8.230 nan 0.000 0.425 463 P HA 0.106 nan 4.420 nan 0.000 0.276 463 P C 0.180 177.507 177.300 0.044 0.000 1.253 463 P CA -0.247 62.937 63.100 0.139 0.000 0.766 463 P CB 1.682 33.385 31.700 0.004 0.000 0.845 464 I N 0.909 121.531 120.570 0.086 0.000 3.339 464 I HA 0.109 4.280 4.170 0.000 0.000 0.285 464 I C 1.306 177.468 176.117 0.076 0.000 1.201 464 I CA 0.802 62.123 61.300 0.035 0.000 1.434 464 I CB -0.501 37.514 38.000 0.025 0.000 1.152 464 I HN 0.385 nan 8.210 nan 0.000 0.443 465 S N -0.600 115.177 115.700 0.128 0.000 2.636 465 S HA 0.355 4.825 4.470 0.000 0.000 0.268 465 S C 0.660 175.334 174.600 0.122 0.000 1.159 465 S CA -0.598 57.668 58.200 0.109 0.000 0.815 465 S CB 0.639 63.873 63.200 0.057 0.000 1.130 465 S HN 0.033 nan 8.310 nan 0.000 0.471 466 I N 1.664 122.278 120.570 0.072 0.000 2.381 466 I HA -0.126 4.044 4.170 0.000 0.000 0.255 466 I C 0.674 176.553 176.117 -0.397 0.000 1.140 466 I CA 2.496 63.748 61.300 -0.079 0.000 1.404 466 I CB -0.474 37.438 38.000 -0.147 0.000 1.075 466 I HN 0.829 nan 8.210 nan 0.000 0.433 467 D N -0.354 119.707 120.400 -0.564 0.000 2.720 467 D HA 0.135 4.775 4.640 0.000 0.000 0.285 467 D C 0.114 176.102 176.300 -0.521 0.000 1.359 467 D CA -0.227 53.176 54.000 -0.994 0.000 0.818 467 D CB 0.066 39.892 40.800 -1.623 0.000 1.108 467 D HN 0.487 nan 8.370 nan 0.000 0.474 468 E N -0.066 120.014 120.200 -0.200 0.000 2.363 468 E HA 0.600 4.950 4.350 0.000 0.000 0.281 468 E C -2.109 174.609 176.600 0.197 0.000 0.953 468 E CA -0.884 55.534 56.400 0.030 0.000 0.778 468 E CB 1.927 31.666 29.700 0.065 0.000 1.220 468 E HN 0.111 nan 8.360 nan 0.000 0.431 469 A N 2.769 125.704 122.820 0.191 0.000 2.520 469 A HA 0.590 4.910 4.320 0.000 0.000 0.298 469 A C -1.514 175.970 177.584 -0.167 0.000 1.051 469 A CA -0.616 51.461 52.037 0.067 0.000 0.690 469 A CB 1.959 20.986 19.000 0.045 0.000 1.281 469 A HN 0.321 nan 8.150 nan 0.000 0.402 470 V N 1.303 121.049 119.914 -0.280 0.000 2.370 470 V HA 0.372 4.492 4.120 0.000 0.000 0.279 470 V C -0.410 175.483 176.094 -0.335 0.000 1.029 470 V CA -0.323 61.742 62.300 -0.392 0.000 0.870 470 V CB 0.647 32.221 31.823 -0.414 0.000 0.984 470 V HN 0.959 nan 8.190 nan 0.000 0.451 471 C N 5.385 124.430 119.300 -0.424 0.000 2.345 471 C HA 0.699 5.159 4.460 0.000 0.000 0.323 471 C C 0.086 174.859 174.990 -0.362 0.000 1.276 471 C CA -0.982 57.605 59.018 -0.717 0.000 1.543 471 C CB 0.965 27.523 27.740 -1.970 0.000 2.211 471 C HN 0.595 nan 8.230 nan 0.000 0.493 472 V N 4.313 124.155 119.914 -0.119 0.000 2.384 472 V HA 0.501 4.621 4.120 0.000 0.000 0.287 472 V C 0.056 176.324 176.094 0.291 0.000 1.020 472 V CA -0.503 61.858 62.300 0.103 0.000 0.850 472 V CB 1.027 32.845 31.823 -0.009 0.000 0.987 472 V HN 0.826 nan 8.190 nan 0.000 0.436 473 R N 4.479 125.210 120.500 0.384 0.000 2.393 473 R HA 0.640 4.980 4.340 0.000 0.000 0.310 473 R C -0.944 175.518 176.300 0.270 0.000 0.968 473 R CA -0.631 55.647 56.100 0.297 0.000 0.867 473 R CB 2.068 32.529 30.300 0.268 0.000 1.124 473 R HN 0.597 nan 8.270 nan 0.000 0.450 474 I N 4.387 125.078 120.570 0.201 0.000 2.325 474 I HA 0.197 4.367 4.170 0.000 0.000 0.291 474 I C -0.132 176.073 176.117 0.147 0.000 1.019 474 I CA -0.567 60.851 61.300 0.197 0.000 1.302 474 I CB 1.036 39.131 38.000 0.159 0.000 1.401 474 I HN 0.319 nan 8.210 nan 0.000 0.485 475 I N 8.647 129.304 120.570 0.146 0.000 2.312 475 I HA 0.348 4.518 4.170 0.000 0.000 0.290 475 I C -2.032 174.130 176.117 0.076 0.000 1.008 475 I CA -2.783 58.578 61.300 0.101 0.000 1.226 475 I CB 0.412 38.474 38.000 0.104 0.000 1.371 475 I HN 0.224 nan 8.210 nan 0.000 0.468 476 P HA 0.072 nan 4.420 nan 0.000 0.269 476 P C -0.165 177.154 177.300 0.032 0.000 1.215 476 P CA -0.168 62.958 63.100 0.043 0.000 0.780 476 P CB 0.297 32.017 31.700 0.033 0.000 0.898 485 L N 3.628 124.863 121.223 0.021 0.000 1.991 485 L HA -0.099 4.241 4.340 0.000 0.000 0.221 485 L C 1.977 178.887 176.870 0.067 0.000 1.079 485 L CA 2.940 57.798 54.840 0.029 0.000 0.778 485 L CB -1.168 40.907 42.059 0.027 0.000 0.893 485 L HN 0.452 nan 8.230 nan 0.000 0.437 486 N N -0.012 118.759 118.700 0.119 0.000 2.132 486 N HA -0.232 4.508 4.740 0.000 0.000 0.191 486 N C 1.769 177.347 175.510 0.112 0.000 1.015 486 N CA 1.834 55.011 53.050 0.210 0.000 0.864 486 N CB -0.602 37.997 38.487 0.187 0.000 1.006 486 N HN 0.636 nan 8.380 nan 0.000 0.430 487 A N 1.318 124.167 122.820 0.047 0.000 1.898 487 A HA -0.084 4.236 4.320 0.000 0.000 0.216 487 A C 2.260 179.747 177.584 -0.162 0.000 1.181 487 A CA 1.164 53.168 52.037 -0.055 0.000 0.620 487 A CB -0.350 18.734 19.000 0.139 0.000 0.819 487 A HN 0.277 nan 8.150 nan 0.000 0.442 488 R N -0.284 120.183 120.500 -0.055 0.000 2.081 488 R HA 0.007 4.347 4.340 0.000 0.000 0.235 488 R C 1.988 178.235 176.300 -0.089 0.000 1.131 488 R CA 1.381 57.442 56.100 -0.065 0.000 0.960 488 R CB -0.541 29.739 30.300 -0.034 0.000 0.856 488 R HN 0.472 nan 8.270 nan 0.000 0.436 489 L N -0.118 121.076 121.223 -0.049 0.000 2.056 489 L HA -0.229 4.111 4.340 0.000 0.000 0.207 489 L C 2.487 179.326 176.870 -0.052 0.000 1.078 489 L CA 1.006 55.808 54.840 -0.062 0.000 0.749 489 L CB -0.503 41.533 42.059 -0.038 0.000 0.901 489 L HN 0.353 nan 8.230 nan 0.000 0.433 490 C N -0.061 119.210 119.300 -0.050 0.000 2.403 490 C HA -0.200 4.260 4.460 0.000 0.000 0.277 490 C C 2.669 177.498 174.990 -0.268 0.000 1.248 490 C CA 0.999 59.898 59.018 -0.198 0.000 1.762 490 C CB -0.790 26.539 27.740 -0.685 0.000 2.014 490 C HN 0.509 nan 8.230 nan 0.000 0.486 491 E N 0.105 120.123 120.200 -0.304 0.000 2.076 491 E HA -0.131 4.219 4.350 0.000 0.000 0.190 491 E C 2.199 178.754 176.600 -0.075 0.000 0.979 491 E CA 0.799 57.100 56.400 -0.164 0.000 0.807 491 E CB -0.068 29.564 29.700 -0.113 0.000 0.761 491 E HN 0.657 nan 8.360 nan 0.000 0.454 492 E N 0.608 120.763 120.200 -0.076 0.000 2.031 492 E HA -0.194 4.156 4.350 0.000 0.000 0.193 492 E C 2.192 178.771 176.600 -0.036 0.000 0.994 492 E CA 0.980 57.348 56.400 -0.053 0.000 0.800 492 E CB -0.140 29.516 29.700 -0.074 0.000 0.752 492 E HN 0.264 nan 8.360 nan 0.000 0.447 493 I N 0.968 121.513 120.570 -0.042 0.000 2.163 493 I HA -0.314 3.857 4.170 0.000 0.000 0.243 493 I C 2.578 178.705 176.117 0.017 0.000 1.085 493 I CA 1.356 62.649 61.300 -0.012 0.000 1.347 493 I CB -0.283 37.732 38.000 0.025 0.000 1.044 493 I HN 0.021 nan 8.210 nan 0.000 0.408 494 R N -0.005 120.508 120.500 0.021 0.000 2.096 494 R HA -0.183 4.157 4.340 0.000 0.000 0.235 494 R C 2.414 178.754 176.300 0.067 0.000 1.127 494 R CA 1.092 57.219 56.100 0.045 0.000 0.968 494 R CB -0.281 30.047 30.300 0.047 0.000 0.861 494 R HN 0.380 nan 8.270 nan 0.000 0.440 495 Q N 0.489 120.315 119.800 0.044 0.000 2.046 495 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 495 Q C 1.944 178.025 176.000 0.135 0.000 0.975 495 Q CA 1.397 57.246 55.803 0.078 0.000 0.836 495 Q CB 0.092 28.851 28.738 0.034 0.000 0.896 495 Q HN 0.306 nan 8.270 nan 0.000 0.428 496 E N 0.268 120.512 120.200 0.073 0.000 2.106 496 E HA -0.108 4.242 4.350 0.000 0.000 0.192 496 E C 2.164 178.808 176.600 0.073 0.000 0.984 496 E CA 0.610 57.046 56.400 0.060 0.000 0.806 496 E CB -0.132 29.577 29.700 0.015 0.000 0.750 496 E HN 0.396 nan 8.360 nan 0.000 0.458 497 I N 0.318 120.934 120.570 0.075 0.000 2.252 497 I HA -0.236 3.934 4.170 0.000 0.000 0.245 497 I C 2.320 178.512 176.117 0.126 0.000 1.102 497 I CA 0.697 62.045 61.300 0.081 0.000 1.385 497 I CB -0.250 37.777 38.000 0.045 0.000 1.064 497 I HN -0.013 nan 8.210 nan 0.000 0.414 498 F N 1.692 121.645 119.950 0.006 0.000 2.161 498 F HA -0.288 4.239 4.527 0.000 0.000 0.300 498 F C 2.520 178.343 175.800 0.039 0.000 1.089 498 F CA 1.828 59.842 58.000 0.023 0.000 1.282 498 F CB -0.211 38.800 39.000 0.018 0.000 1.010 498 F HN 0.067 nan 8.300 nan 0.000 0.485 499 Q N -0.495 119.364 119.800 0.099 0.000 2.096 499 Q HA -0.029 4.311 4.340 0.000 0.000 0.197 499 Q C 2.495 178.478 176.000 -0.029 0.000 0.964 499 Q CA 1.160 56.960 55.803 -0.004 0.000 0.838 499 Q CB -0.741 28.040 28.738 0.072 0.000 0.906 499 Q HN 0.532 nan 8.270 nan 0.000 0.444 500 G N -0.455 108.358 108.800 0.021 0.000 2.509 500 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 500 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 500 G C 1.237 176.165 174.900 0.047 0.000 1.124 500 G CA 1.074 46.196 45.100 0.037 0.000 0.776 500 G HN 0.226 nan 8.290 nan 0.000 0.547 501 T N -0.288 114.287 114.554 0.034 0.000 3.001 501 T HA 0.216 4.567 4.350 0.000 0.000 0.251 501 T C 0.915 175.592 174.700 -0.039 0.000 1.040 501 T CA 0.217 62.357 62.100 0.067 0.000 0.985 501 T CB 0.131 69.079 68.868 0.135 0.000 1.011 501 T HN 0.418 nan 8.240 nan 0.000 0.509 502 N N 0.087 118.692 118.700 -0.158 0.000 1.476 502 N HA -0.162 4.578 4.740 0.000 0.000 0.130 502 N C 0.873 176.112 175.510 -0.451 0.000 0.863 502 N CA 1.205 54.099 53.050 -0.261 0.000 0.896 502 N CB -1.325 37.077 38.487 -0.141 0.000 1.018 502 N HN 0.302 nan 8.380 nan 0.000 0.624 503 G N -0.678 107.929 108.800 -0.322 0.000 3.079 503 G HA2 0.142 4.102 3.960 0.000 0.000 0.205 503 G HA3 0.142 4.102 3.960 0.000 0.000 0.205 503 G C 0.124 174.895 174.900 -0.216 0.000 1.203 503 G CA 0.695 45.542 45.100 -0.422 0.000 0.929 503 G HN 0.596 nan 8.290 nan 0.000 0.498 504 C N -0.545 118.696 119.300 -0.098 0.000 2.405 504 C HA 0.671 5.131 4.460 0.000 0.000 0.365 504 C C 0.704 175.861 174.990 0.280 0.000 1.233 504 C CA -0.562 58.564 59.018 0.180 0.000 2.230 504 C CB 1.172 29.158 27.740 0.410 0.000 2.443 504 C HN 0.221 nan 8.230 nan 0.000 0.556 505 T N 1.322 116.039 114.554 0.271 0.000 2.888 505 T HA 0.574 4.924 4.350 0.000 0.000 0.284 505 T C -0.781 173.936 174.700 0.029 0.000 1.017 505 T CA -0.228 61.994 62.100 0.204 0.000 1.022 505 T CB 1.514 70.500 68.868 0.196 0.000 1.013 505 T HN 0.520 nan 8.240 nan 0.000 0.465 506 V N 2.638 122.523 119.914 -0.048 0.000 2.604 506 V HA 0.612 4.732 4.120 0.000 0.000 0.305 506 V C -0.211 175.887 176.094 0.006 0.000 1.043 506 V CA -0.384 61.842 62.300 -0.123 0.000 0.888 506 V CB 2.386 34.061 31.823 -0.246 0.000 0.995 506 V HN 0.987 nan 8.190 nan 0.000 0.429 507 S N 5.531 121.249 115.700 0.031 0.000 2.690 507 S HA 0.739 5.209 4.470 0.000 0.000 0.291 507 S C -0.629 174.038 174.600 0.111 0.000 1.138 507 S CA -0.491 57.750 58.200 0.069 0.000 1.013 507 S CB 1.427 64.654 63.200 0.045 0.000 1.053 507 S HN 0.540 nan 8.310 nan 0.000 0.539 508 I N 0.982 121.647 120.570 0.158 0.000 2.534 508 I HA 0.439 4.609 4.170 0.000 0.000 0.288 508 I C 0.177 176.388 176.117 0.157 0.000 1.077 508 I CA -0.618 60.795 61.300 0.187 0.000 1.051 508 I CB 2.042 40.189 38.000 0.244 0.000 1.234 508 I HN 0.711 nan 8.210 nan 0.000 0.425 509 G N 4.254 113.118 108.800 0.107 0.000 2.335 509 G HA2 0.492 4.452 3.960 0.000 0.000 0.316 509 G HA3 0.492 4.452 3.960 0.000 0.000 0.316 509 G C -1.104 173.769 174.900 -0.045 0.000 1.129 509 G CA -0.335 44.792 45.100 0.046 0.000 0.899 509 G HN 0.680 nan 8.290 nan 0.000 0.448 510 C N 2.701 121.910 119.300 -0.152 0.000 2.369 510 C HA 0.906 5.366 4.460 0.000 0.000 0.322 510 C C 0.106 174.858 174.990 -0.396 0.000 1.258 510 C CA -0.230 58.536 59.018 -0.419 0.000 1.487 510 C CB 0.638 28.022 27.740 -0.593 0.000 2.165 510 C HN 0.903 nan 8.230 nan 0.000 0.483 511 S N 2.229 117.620 115.700 -0.516 0.000 2.661 511 S HA 0.477 4.947 4.470 0.000 0.000 0.268 511 S C -0.611 173.495 174.600 -0.822 0.000 1.162 511 S CA -0.051 57.649 58.200 -0.832 0.000 0.817 511 S CB 1.389 64.306 63.200 -0.472 0.000 1.141 511 S HN 0.866 nan 8.310 nan 0.000 0.477 512 D N 0.665 120.512 120.400 -0.921 0.000 2.358 512 D HA 0.315 4.956 4.640 0.000 0.000 0.224 512 D C -0.094 176.127 176.300 -0.132 0.000 1.123 512 D CA -0.064 53.718 54.000 -0.364 0.000 0.833 512 D CB 0.002 40.680 40.800 -0.204 0.000 0.946 512 D HN 0.192 nan 8.370 nan 0.000 0.505 513 S N -0.534 115.093 115.700 -0.121 0.000 2.549 513 S HA 0.383 4.853 4.470 0.000 0.000 0.280 513 S C 1.093 175.686 174.600 -0.012 0.000 1.109 513 S CA -0.780 57.410 58.200 -0.017 0.000 0.905 513 S CB 2.017 65.190 63.200 -0.045 0.000 1.081 513 S HN 0.002 nan 8.310 nan 0.000 0.477 514 L N 1.423 122.653 121.223 0.011 0.000 2.093 514 L HA -0.089 4.251 4.340 0.000 0.000 0.208 514 L C 2.053 178.934 176.870 0.017 0.000 1.085 514 L CA 0.964 55.807 54.840 0.005 0.000 0.755 514 L CB -0.633 41.410 42.059 -0.027 0.000 0.904 514 L HN 0.558 nan 8.230 nan 0.000 0.435 515 V N -0.288 119.624 119.914 -0.004 0.000 2.307 515 V HA -0.260 3.860 4.120 0.000 0.000 0.245 515 V C 2.375 178.452 176.094 -0.027 0.000 1.045 515 V CA 1.484 63.778 62.300 -0.010 0.000 1.024 515 V CB -0.551 31.272 31.823 -0.001 0.000 0.651 515 V HN 0.325 nan 8.190 nan 0.000 0.449 516 L N 0.379 121.576 121.223 -0.043 0.000 2.083 516 L HA -0.167 4.173 4.340 0.000 0.000 0.209 516 L C 2.841 179.672 176.870 -0.065 0.000 1.083 516 L CA 1.570 56.366 54.840 -0.072 0.000 0.752 516 L CB -0.888 41.073 42.059 -0.162 0.000 0.899 516 L HN 0.393 nan 8.230 nan 0.000 0.433 517 A N -0.176 122.603 122.820 -0.068 0.000 1.908 517 A HA -0.253 4.067 4.320 0.000 0.000 0.218 517 A C 2.466 180.034 177.584 -0.026 0.000 1.181 517 A CA 1.642 53.660 52.037 -0.032 0.000 0.627 517 A CB -0.577 18.438 19.000 0.025 0.000 0.818 517 A HN 0.285 nan 8.150 nan 0.000 0.445 518 R N -0.675 119.795 120.500 -0.051 0.000 2.115 518 R HA 0.002 4.342 4.340 0.000 0.000 0.230 518 R C 1.966 178.174 176.300 -0.154 0.000 1.111 518 R CA 1.235 57.209 56.100 -0.210 0.000 0.976 518 R CB -0.328 29.879 30.300 -0.156 0.000 0.870 518 R HN 0.590 nan 8.270 nan 0.000 0.445 519 L N -0.414 120.737 121.223 -0.121 0.000 2.095 519 L HA -0.021 4.319 4.340 0.000 0.000 0.204 519 L C 2.627 179.548 176.870 0.085 0.000 1.080 519 L CA 0.942 55.657 54.840 -0.209 0.000 0.759 519 L CB -0.469 41.288 42.059 -0.502 0.000 0.914 519 L HN 0.166 nan 8.230 nan 0.000 0.439 520 A N 0.233 123.133 122.820 0.133 0.000 1.940 520 A HA -0.251 4.070 4.320 0.000 0.000 0.219 520 A C 2.216 179.862 177.584 0.103 0.000 1.176 520 A CA 1.815 53.959 52.037 0.178 0.000 0.631 520 A CB -0.678 18.375 19.000 0.088 0.000 0.814 520 A HN 0.340 nan 8.150 nan 0.000 0.446 521 L N -0.345 120.896 121.223 0.030 0.000 1.994 521 L HA -0.157 4.183 4.340 0.000 0.000 0.208 521 L C 2.292 179.179 176.870 0.029 0.000 1.071 521 L CA 2.771 57.612 54.840 0.001 0.000 0.745 521 L CB -0.541 41.445 42.059 -0.121 0.000 0.892 521 L HN 0.276 nan 8.230 nan 0.000 0.431 522 K N -0.009 120.422 120.400 0.051 0.000 2.044 522 K HA -0.273 4.047 4.320 0.000 0.000 0.210 522 K C 2.253 178.909 176.600 0.093 0.000 1.049 522 K CA 2.611 58.962 56.287 0.107 0.000 0.927 522 K CB -0.794 31.828 32.500 0.204 0.000 0.713 522 K HN 0.498 nan 8.250 nan 0.000 0.443 523 M N -0.468 119.207 119.600 0.125 0.000 2.213 523 M HA -0.105 4.375 4.480 0.000 0.000 0.263 523 M C 1.732 178.009 176.300 -0.039 0.000 1.062 523 M CA 2.005 57.288 55.300 -0.029 0.000 1.105 523 M CB -0.140 32.456 32.600 -0.005 0.000 1.385 523 M HN 0.165 nan 8.290 nan 0.000 0.417 524 A N -0.483 122.337 122.820 -0.001 0.000 2.119 524 A HA -0.102 4.218 4.320 0.000 0.000 0.217 524 A C 1.940 179.491 177.584 -0.055 0.000 1.153 524 A CA 1.394 53.411 52.037 -0.032 0.000 0.692 524 A CB -0.520 18.491 19.000 0.019 0.000 0.799 524 A HN 0.501 nan 8.150 nan 0.000 0.458 525 K N 0.186 120.565 120.400 -0.036 0.000 2.152 525 K HA -0.054 4.266 4.320 0.000 0.000 0.206 525 K C -1.912 174.569 176.600 -0.199 0.000 1.048 525 K CA 0.627 56.891 56.287 -0.039 0.000 0.933 525 K CB -0.790 31.751 32.500 0.068 0.000 0.721 525 K HN 0.343 nan 8.250 nan 0.000 0.447 526 P HA 0.126 nan 4.420 nan 0.000 0.273 526 P C -1.294 175.846 177.300 -0.267 0.000 1.428 526 P CA 0.031 62.782 63.100 -0.581 0.000 0.995 526 P CB 0.343 31.652 31.700 -0.652 0.000 1.286 527 N N 2.274 120.869 118.700 -0.175 0.000 2.726 527 N HA -0.144 4.596 4.740 0.000 0.000 0.253 527 N C -0.440 175.039 175.510 -0.052 0.000 1.059 527 N CA 1.382 54.384 53.050 -0.079 0.000 0.701 527 N CB -1.285 37.157 38.487 -0.075 0.000 0.899 527 N HN 0.598 nan 8.380 nan 0.000 0.548 528 G N -0.386 108.405 108.800 -0.016 0.000 2.663 528 G HA2 0.625 4.585 3.960 0.000 0.000 0.299 528 G HA3 0.625 4.585 3.960 0.000 0.000 0.299 528 G C -1.421 173.545 174.900 0.110 0.000 1.372 528 G CA -0.321 44.773 45.100 -0.009 0.000 0.781 528 G HN 0.611 nan 8.290 nan 0.000 0.491 529 Y N -1.261 119.038 120.300 -0.002 0.000 2.634 529 Y HA 0.834 5.384 4.550 0.000 0.000 0.340 529 Y C -0.736 175.172 175.900 0.013 0.000 1.058 529 Y CA -1.547 56.565 58.100 0.018 0.000 1.081 529 Y CB 2.238 40.724 38.460 0.044 0.000 1.295 529 Y HN 0.599 nan 8.280 nan 0.000 0.487 530 N N 1.233 120.022 118.700 0.149 0.000 2.455 530 N HA 0.318 5.058 4.740 0.000 0.000 0.285 530 N C -1.034 174.545 175.510 0.116 0.000 1.080 530 N CA -0.374 52.707 53.050 0.050 0.000 0.932 530 N CB 2.081 40.593 38.487 0.042 0.000 1.610 530 N HN 0.946 nan 8.380 nan 0.000 0.493 531 I N 0.932 121.574 120.570 0.119 0.000 2.594 531 I HA 0.009 4.179 4.170 0.000 0.000 0.237 531 I C 0.188 176.355 176.117 0.082 0.000 1.071 531 I CA 0.626 61.998 61.300 0.120 0.000 1.427 531 I CB -0.251 37.862 38.000 0.187 0.000 1.218 531 I HN 0.625 nan 8.210 nan 0.000 0.444 532 T N 2.719 117.321 114.554 0.079 0.000 2.781 532 T HA -0.194 4.156 4.350 0.000 0.000 0.476 532 T C -0.453 174.191 174.700 -0.093 0.000 0.785 532 T CA 0.192 62.262 62.100 -0.051 0.000 2.497 532 T CB -1.681 67.073 68.868 -0.189 0.000 1.663 532 T HN 0.001 nan 8.240 nan 0.000 0.547 533 F N 1.413 121.251 119.950 -0.187 0.000 2.368 533 F HA 0.428 4.955 4.527 0.000 0.000 0.315 533 F C 2.043 177.728 175.800 -0.192 0.000 1.145 533 F CA -1.338 56.567 58.000 -0.158 0.000 1.095 533 F CB 0.643 39.577 39.000 -0.110 0.000 1.286 533 F HN 0.169 nan 8.300 nan 0.000 0.530 534 K N -0.008 120.395 120.400 0.005 0.000 2.189 534 K HA -0.203 4.117 4.320 0.000 0.000 0.207 534 K C 1.688 178.282 176.600 -0.010 0.000 1.046 534 K CA 1.996 58.271 56.287 -0.021 0.000 0.928 534 K CB -0.349 32.158 32.500 0.010 0.000 0.720 534 K HN 0.624 nan 8.250 nan 0.000 0.458 535 S N 0.341 116.063 115.700 0.036 0.000 2.603 535 S HA 0.059 4.529 4.470 0.000 0.000 0.220 535 S C 1.025 175.599 174.600 -0.042 0.000 0.967 535 S CA 0.191 58.391 58.200 -0.000 0.000 0.920 535 S CB 0.066 63.266 63.200 -0.000 0.000 0.773 535 S HN 0.213 nan 8.310 nan 0.000 0.529 536 N N 1.238 119.887 118.700 -0.085 0.000 2.230 536 N HA 0.295 5.035 4.740 0.000 0.000 0.202 536 N C -0.294 175.056 175.510 -0.267 0.000 1.119 536 N CA -0.019 52.949 53.050 -0.135 0.000 0.851 536 N CB 0.139 38.557 38.487 -0.114 0.000 0.990 536 N HN 0.434 nan 8.380 nan 0.000 0.497 537 L N 1.600 122.641 121.223 -0.303 0.000 2.499 537 L HA 0.052 4.392 4.340 0.000 0.000 0.273 537 L C 0.827 177.604 176.870 -0.156 0.000 1.195 537 L CA 0.207 54.778 54.840 -0.448 0.000 0.882 537 L CB 0.320 42.154 42.059 -0.375 0.000 1.133 537 L HN 0.106 nan 8.230 nan 0.000 0.483 538 S N 0.718 116.348 115.700 -0.117 0.000 2.685 538 S HA 0.325 4.795 4.470 0.000 0.000 0.282 538 S C 0.318 175.068 174.600 0.250 0.000 1.159 538 S CA -0.932 57.323 58.200 0.091 0.000 0.833 538 S CB 1.792 65.026 63.200 0.058 0.000 1.151 538 S HN 0.616 nan 8.310 nan 0.000 0.485 539 E N 0.244 120.591 120.200 0.245 0.000 2.158 539 E HA -0.026 4.324 4.350 0.000 0.000 0.191 539 E C 2.281 179.017 176.600 0.227 0.000 0.982 539 E CA 1.122 57.690 56.400 0.280 0.000 0.823 539 E CB -0.240 29.569 29.700 0.182 0.000 0.766 539 E HN 0.850 nan 8.360 nan 0.000 0.468 540 E N 0.532 120.827 120.200 0.158 0.000 2.208 540 E HA -0.170 4.180 4.350 0.000 0.000 0.193 540 E C 1.445 178.113 176.600 0.113 0.000 0.988 540 E CA 0.860 57.320 56.400 0.100 0.000 0.828 540 E CB -0.814 28.918 29.700 0.053 0.000 0.763 540 E HN 0.334 nan 8.360 nan 0.000 0.478 541 F N -0.442 119.493 119.950 -0.025 0.000 2.060 541 F HA -0.071 4.456 4.527 0.000 0.000 0.295 541 F C 2.275 178.121 175.800 0.077 0.000 1.120 541 F CA 1.824 59.780 58.000 -0.073 0.000 1.205 541 F CB -0.102 38.770 39.000 -0.213 0.000 0.986 541 F HN 0.247 nan 8.300 nan 0.000 0.470 542 W N 0.756 122.298 121.300 0.402 0.000 2.374 542 W HA -0.127 4.533 4.660 0.000 0.000 0.288 542 W C 2.631 179.230 176.519 0.134 0.000 1.218 542 W CA 1.493 59.017 57.345 0.299 0.000 1.245 542 W CB -1.414 28.214 29.460 0.281 0.000 1.126 542 W HN 0.064 nan 8.180 nan 0.000 0.545 543 S N 0.113 115.961 115.700 0.247 0.000 2.469 543 S HA -0.147 4.323 4.470 0.000 0.000 0.238 543 S C 1.825 176.403 174.600 -0.036 0.000 0.998 543 S CA 1.579 59.841 58.200 0.103 0.000 0.957 543 S CB -0.282 62.957 63.200 0.065 0.000 0.764 543 S HN 0.310 nan 8.310 nan 0.000 0.514 544 S N -0.067 115.496 115.700 -0.229 0.000 2.575 544 S HA 0.291 4.761 4.470 0.000 0.000 0.215 544 S C 0.044 174.301 174.600 -0.571 0.000 0.966 544 S CA -0.513 57.412 58.200 -0.459 0.000 0.911 544 S CB -0.248 62.549 63.200 -0.671 0.000 0.780 544 S HN 0.261 nan 8.310 nan 0.000 0.514 545 F N 2.236 122.130 119.950 -0.093 0.000 2.482 545 F HA 0.518 5.045 4.527 0.000 0.000 0.331 545 F C 0.556 176.350 175.800 -0.009 0.000 1.115 545 F CA -1.290 56.668 58.000 -0.070 0.000 0.955 545 F CB 1.290 40.247 39.000 -0.071 0.000 1.136 545 F HN -0.242 nan 8.300 nan 0.000 0.452 546 K N 3.308 123.810 120.400 0.170 0.000 2.276 546 K HA 0.152 4.472 4.320 0.000 0.000 0.259 546 K C 1.177 177.844 176.600 0.112 0.000 1.001 546 K CA -0.105 56.251 56.287 0.115 0.000 0.927 546 K CB 0.715 33.263 32.500 0.079 0.000 0.969 546 K HN 0.737 nan 8.250 nan 0.000 0.490 547 L N 1.020 122.286 121.223 0.071 0.000 2.043 547 L HA -0.246 4.094 4.340 0.000 0.000 0.212 547 L C 1.555 178.438 176.870 0.022 0.000 1.075 547 L CA 1.567 56.429 54.840 0.035 0.000 0.752 547 L CB -0.513 41.556 42.059 0.015 0.000 0.891 547 L HN 0.674 nan 8.230 nan 0.000 0.432 548 D N -1.709 118.708 120.400 0.028 0.000 2.324 548 D HA -0.109 4.531 4.640 0.000 0.000 0.235 548 D C 1.021 177.335 176.300 0.023 0.000 1.095 548 D CA 0.190 54.201 54.000 0.018 0.000 0.871 548 D CB -0.312 40.500 40.800 0.020 0.000 0.906 548 D HN 0.251 nan 8.370 nan 0.000 0.522 549 D N 0.490 120.916 120.400 0.043 0.000 2.312 549 D HA 0.011 4.651 4.640 0.000 0.000 0.211 549 D C 0.876 177.150 176.300 -0.045 0.000 0.964 549 D CA 0.152 54.172 54.000 0.033 0.000 0.877 549 D CB 0.401 41.282 40.800 0.135 0.000 0.924 549 D HN 0.334 nan 8.370 nan 0.000 0.515 550 L N 2.444 123.641 121.223 -0.043 0.000 2.455 550 L HA 0.109 4.449 4.340 0.000 0.000 0.272 550 L C -2.012 174.835 176.870 -0.038 0.000 1.174 550 L CA -1.518 53.287 54.840 -0.058 0.000 0.869 550 L CB 0.148 42.176 42.059 -0.051 0.000 1.130 550 L HN -0.229 nan 8.230 nan 0.000 0.474 551 P HA 0.077 nan 4.420 nan 0.000 0.268 551 P C 0.764 178.056 177.300 -0.013 0.000 1.204 551 P CA 0.423 63.510 63.100 -0.021 0.000 0.768 551 P CB 0.976 32.667 31.700 -0.015 0.000 0.842 552 G N 1.265 110.062 108.800 -0.004 0.000 2.225 552 G HA2 -0.202 3.758 3.960 0.000 0.000 0.254 552 G HA3 -0.202 3.758 3.960 0.000 0.000 0.254 552 G C -0.106 174.793 174.900 -0.001 0.000 0.988 552 G CA -0.027 45.072 45.100 -0.001 0.000 0.625 552 G HN 0.547 nan 8.290 nan 0.000 0.527 553 V N 1.206 121.117 119.914 -0.005 0.000 2.370 553 V HA 0.783 4.903 4.120 0.000 0.000 0.283 553 V C 0.923 177.021 176.094 0.006 0.000 1.023 553 V CA 0.356 62.654 62.300 -0.004 0.000 0.857 553 V CB 1.057 32.871 31.823 -0.014 0.000 0.985 553 V HN 0.821 nan 8.190 nan 0.000 0.443 554 G N 1.415 110.225 108.800 0.015 0.000 3.243 554 G HA2 0.250 4.210 3.960 0.000 0.000 0.248 554 G HA3 0.250 4.210 3.960 0.000 0.000 0.248 554 G C 0.690 175.617 174.900 0.045 0.000 1.267 554 G CA -0.092 45.031 45.100 0.039 0.000 0.906 554 G HN 0.620 nan 8.290 nan 0.000 0.592 555 H N 0.148 119.218 119.070 -0.001 0.000 2.319 555 H HA -0.107 4.449 4.556 0.000 0.000 0.299 555 H C 2.326 177.654 175.328 -0.001 0.000 1.092 555 H CA 2.341 58.388 56.048 -0.003 0.000 1.302 555 H CB -0.222 29.534 29.762 -0.009 0.000 1.373 555 H HN 0.304 nan 8.280 nan 0.000 0.497 556 S N -0.163 115.544 115.700 0.012 0.000 2.368 556 S HA -0.100 4.370 4.470 0.000 0.000 0.224 556 S C 2.232 176.779 174.600 -0.089 0.000 1.029 556 S CA 1.455 59.626 58.200 -0.048 0.000 0.988 556 S CB -0.501 62.727 63.200 0.046 0.000 0.838 556 S HN 0.461 nan 8.310 nan 0.000 0.462 557 T N 3.082 117.608 114.554 -0.048 0.000 2.788 557 T HA 0.044 4.394 4.350 0.000 0.000 0.268 557 T C 1.709 176.372 174.700 -0.061 0.000 1.044 557 T CA 0.784 62.861 62.100 -0.039 0.000 1.139 557 T CB -0.483 68.376 68.868 -0.016 0.000 0.867 557 T HN 0.199 nan 8.240 nan 0.000 0.454 558 L N 0.972 122.139 121.223 -0.094 0.000 2.013 558 L HA -0.183 4.157 4.340 0.000 0.000 0.212 558 L C 2.813 179.610 176.870 -0.121 0.000 1.073 558 L CA 1.815 56.599 54.840 -0.095 0.000 0.753 558 L CB -0.457 41.533 42.059 -0.115 0.000 0.890 558 L HN 0.351 nan 8.230 nan 0.000 0.432 559 S N -0.574 114.996 115.700 -0.216 0.000 2.402 559 S HA -0.167 4.303 4.470 0.000 0.000 0.229 559 S C 2.001 176.534 174.600 -0.111 0.000 1.021 559 S CA 0.832 58.916 58.200 -0.194 0.000 0.974 559 S CB -0.147 62.867 63.200 -0.309 0.000 0.800 559 S HN 0.413 nan 8.310 nan 0.000 0.484 560 R N 0.389 120.833 120.500 -0.093 0.000 2.075 560 R HA 0.145 4.485 4.340 0.000 0.000 0.232 560 R C 2.388 178.647 176.300 -0.069 0.000 1.126 560 R CA 1.412 57.467 56.100 -0.075 0.000 0.963 560 R CB -0.562 29.704 30.300 -0.057 0.000 0.858 560 R HN 0.392 nan 8.270 nan 0.000 0.435 561 L N 0.871 122.085 121.223 -0.015 0.000 2.046 561 L HA -0.195 4.145 4.340 0.000 0.000 0.208 561 L C 2.174 179.079 176.870 0.057 0.000 1.077 561 L CA 1.501 56.392 54.840 0.085 0.000 0.747 561 L CB -0.364 41.761 42.059 0.109 0.000 0.896 561 L HN 0.270 nan 8.230 nan 0.000 0.432 562 E N -0.916 119.280 120.200 -0.006 0.000 2.106 562 E HA -0.195 4.155 4.350 0.000 0.000 0.192 562 E C 2.314 178.880 176.600 -0.057 0.000 0.984 562 E CA 1.284 57.670 56.400 -0.023 0.000 0.806 562 E CB -0.024 29.655 29.700 -0.036 0.000 0.750 562 E HN 0.269 nan 8.360 nan 0.000 0.458 563 S N -0.312 115.336 115.700 -0.086 0.000 2.406 563 S HA -0.092 4.378 4.470 0.000 0.000 0.228 563 S C 1.960 176.458 174.600 -0.170 0.000 1.020 563 S CA 1.378 59.517 58.200 -0.103 0.000 0.965 563 S CB -0.051 63.094 63.200 -0.092 0.000 0.798 563 S HN 0.184 nan 8.310 nan 0.000 0.488 564 T N 0.557 114.937 114.554 -0.290 0.000 2.852 564 T HA 0.178 4.528 4.350 0.000 0.000 0.256 564 T C 0.504 174.828 174.700 -0.626 0.000 1.038 564 T CA 0.756 62.517 62.100 -0.565 0.000 1.141 564 T CB -0.265 68.034 68.868 -0.949 0.000 0.869 564 T HN 0.454 nan 8.240 nan 0.000 0.439 565 F N 1.640 121.571 119.950 -0.031 0.000 2.925 565 F HA 0.330 4.857 4.527 0.000 0.000 0.302 565 F C 0.405 176.175 175.800 -0.050 0.000 1.189 565 F CA -0.879 57.103 58.000 -0.029 0.000 1.346 565 F CB -0.389 38.602 39.000 -0.015 0.000 0.954 565 F HN 0.040 nan 8.300 nan 0.000 0.506 566 D N 1.247 121.666 120.400 0.032 0.000 2.697 566 D HA -0.266 4.374 4.640 0.000 0.000 0.235 566 D C 0.113 176.389 176.300 -0.040 0.000 1.167 566 D CA 0.862 54.862 54.000 -0.001 0.000 0.656 566 D CB -0.961 39.848 40.800 0.015 0.000 1.025 566 D HN 0.278 nan 8.370 nan 0.000 0.419 567 S N -1.021 114.642 115.700 -0.062 0.000 3.572 567 S HA -0.165 4.305 4.470 0.000 0.000 0.394 567 S C -2.142 172.229 174.600 -0.382 0.000 0.923 567 S CA 0.386 58.482 58.200 -0.174 0.000 1.291 567 S CB -0.622 62.486 63.200 -0.153 0.000 0.914 567 S HN 0.554 nan 8.310 nan 0.000 0.545 568 P HA 0.166 nan 4.420 nan 0.000 0.271 568 P C 0.526 177.660 177.300 -0.276 0.000 1.216 568 P CA -0.015 62.959 63.100 -0.209 0.000 0.771 568 P CB 0.427 32.098 31.700 -0.048 0.000 0.864 569 H N -0.250 118.842 119.070 0.036 0.000 2.592 569 H HA 0.140 4.696 4.556 0.000 0.000 0.265 569 H C 0.989 176.337 175.328 0.034 0.000 0.955 569 H CA 0.415 56.480 56.048 0.029 0.000 1.175 569 H CB 0.469 30.244 29.762 0.021 0.000 1.433 569 H HN 0.517 nan 8.280 nan 0.000 0.537 570 S N -0.866 114.906 115.700 0.121 0.000 2.685 570 S HA 0.312 4.782 4.470 0.000 0.000 0.282 570 S C 0.916 175.576 174.600 0.101 0.000 1.159 570 S CA -0.820 57.451 58.200 0.118 0.000 0.833 570 S CB 1.291 64.561 63.200 0.118 0.000 1.151 570 S HN 0.007 nan 8.310 nan 0.000 0.485 571 L N 1.253 122.572 121.223 0.160 0.000 2.131 571 L HA -0.072 4.268 4.340 0.000 0.000 0.210 571 L C 2.747 179.637 176.870 0.034 0.000 1.092 571 L CA 1.205 56.102 54.840 0.094 0.000 0.759 571 L CB -0.651 41.558 42.059 0.249 0.000 0.903 571 L HN 0.813 nan 8.230 nan 0.000 0.435 572 N N 0.148 118.947 118.700 0.164 0.000 2.166 572 N HA -0.211 4.529 4.740 0.000 0.000 0.186 572 N C 1.233 176.769 175.510 0.044 0.000 1.019 572 N CA 1.496 54.627 53.050 0.136 0.000 0.856 572 N CB 0.114 38.724 38.487 0.206 0.000 0.993 572 N HN 0.320 nan 8.380 nan 0.000 0.426 573 D N 0.965 121.388 120.400 0.039 0.000 2.183 573 D HA -0.081 4.559 4.640 0.000 0.000 0.203 573 D C 1.931 178.213 176.300 -0.030 0.000 0.969 573 D CA 0.148 54.156 54.000 0.013 0.000 0.842 573 D CB -0.090 40.719 40.800 0.015 0.000 0.957 573 D HN 0.295 nan 8.370 nan 0.000 0.484 574 L N 1.228 122.412 121.223 -0.064 0.000 2.044 574 L HA -0.079 4.261 4.340 0.000 0.000 0.205 574 L C 2.469 179.267 176.870 -0.119 0.000 1.075 574 L CA 1.031 55.785 54.840 -0.143 0.000 0.747 574 L CB -0.185 41.757 42.059 -0.196 0.000 0.903 574 L HN 0.007 nan 8.230 nan 0.000 0.435 575 R N 0.139 120.562 120.500 -0.129 0.000 2.193 575 R HA -0.195 4.145 4.340 0.000 0.000 0.229 575 R C 1.702 178.042 176.300 0.067 0.000 1.110 575 R CA 1.393 57.487 56.100 -0.009 0.000 0.988 575 R CB -0.267 29.878 30.300 -0.257 0.000 0.871 575 R HN 0.333 nan 8.270 nan 0.000 0.458 576 K N -0.040 120.355 120.400 -0.009 0.000 2.361 576 K HA 0.089 4.409 4.320 0.000 0.000 0.196 576 K C 1.898 178.460 176.600 -0.064 0.000 1.039 576 K CA 0.501 56.770 56.287 -0.031 0.000 1.001 576 K CB 0.309 32.803 32.500 -0.009 0.000 0.795 576 K HN 0.232 nan 8.250 nan 0.000 0.495 577 R N -0.208 120.248 120.500 -0.074 0.000 2.195 577 R HA 0.043 4.383 4.340 0.000 0.000 0.197 577 R C 0.534 176.715 176.300 -0.198 0.000 0.990 577 R CA -0.011 56.033 56.100 -0.094 0.000 1.048 577 R CB 0.066 30.342 30.300 -0.041 0.000 0.997 577 R HN 0.145 nan 8.270 nan 0.000 0.502 578 Y N 1.693 121.672 120.300 -0.535 0.000 2.379 578 Y HA 0.217 4.767 4.550 0.000 0.000 0.337 578 Y C -0.318 175.412 175.900 -0.283 0.000 1.238 578 Y CA -0.678 56.976 58.100 -0.744 0.000 1.405 578 Y CB 0.660 38.567 38.460 -0.922 0.000 1.310 578 Y HN -0.183 nan 8.280 nan 0.000 0.569 579 T N 4.153 118.567 114.554 -0.234 0.000 2.848 579 T HA 0.249 4.599 4.350 0.000 0.000 0.285 579 T C 0.518 175.199 174.700 -0.032 0.000 0.995 579 T CA -0.926 61.023 62.100 -0.252 0.000 0.970 579 T CB 1.761 70.572 68.868 -0.094 0.000 0.976 579 T HN 0.817 nan 8.240 nan 0.000 0.441 580 L N 1.978 123.119 121.223 -0.137 0.000 2.010 580 L HA -0.172 4.168 4.340 0.000 0.000 0.219 580 L C 1.774 178.653 176.870 0.014 0.000 1.077 580 L CA 2.160 56.954 54.840 -0.075 0.000 0.773 580 L CB -1.089 40.806 42.059 -0.274 0.000 0.892 580 L HN 0.768 nan 8.230 nan 0.000 0.436 581 D N -0.351 120.045 120.400 -0.006 0.000 2.106 581 D HA -0.210 4.430 4.640 0.000 0.000 0.191 581 D C 2.173 178.514 176.300 0.068 0.000 0.997 581 D CA 1.876 55.888 54.000 0.020 0.000 0.834 581 D CB -0.444 40.358 40.800 0.003 0.000 0.956 581 D HN 0.517 nan 8.370 nan 0.000 0.448 582 A N 0.604 123.497 122.820 0.123 0.000 1.933 582 A HA -0.125 4.195 4.320 0.000 0.000 0.218 582 A C 2.314 180.032 177.584 0.223 0.000 1.175 582 A CA 0.859 52.987 52.037 0.152 0.000 0.628 582 A CB -0.788 18.350 19.000 0.231 0.000 0.814 582 A HN 0.251 nan 8.150 nan 0.000 0.444 583 L N -0.515 120.942 121.223 0.390 0.000 1.970 583 L HA -0.249 4.091 4.340 0.000 0.000 0.212 583 L C 2.594 179.557 176.870 0.154 0.000 1.071 583 L CA 2.191 57.242 54.840 0.352 0.000 0.751 583 L CB -0.397 41.810 42.059 0.247 0.000 0.889 583 L HN 0.400 nan 8.230 nan 0.000 0.432 584 K N -0.499 119.961 120.400 0.099 0.000 2.113 584 K HA -0.213 4.107 4.320 0.000 0.000 0.208 584 K C 1.970 178.591 176.600 0.034 0.000 1.047 584 K CA 1.529 57.848 56.287 0.052 0.000 0.928 584 K CB -0.250 32.270 32.500 0.034 0.000 0.716 584 K HN 0.426 nan 8.250 nan 0.000 0.446 585 A N 0.528 123.366 122.820 0.029 0.000 1.930 585 A HA -0.109 4.211 4.320 0.000 0.000 0.215 585 A C 2.209 179.783 177.584 -0.017 0.000 1.176 585 A CA 1.569 53.606 52.037 -0.000 0.000 0.632 585 A CB -0.502 18.490 19.000 -0.013 0.000 0.819 585 A HN 0.235 nan 8.150 nan 0.000 0.445 586 S N -0.418 115.270 115.700 -0.021 0.000 2.343 586 S HA -0.141 4.329 4.470 0.000 0.000 0.219 586 S C 1.709 176.300 174.600 -0.016 0.000 1.033 586 S CA 2.369 60.541 58.200 -0.048 0.000 1.014 586 S CB -0.390 62.763 63.200 -0.078 0.000 0.915 586 S HN 1.024 nan 8.310 nan 0.000 0.435 587 V N -3.077 116.846 119.914 0.016 0.000 3.477 587 V HA 0.727 4.847 4.120 0.000 0.000 0.297 587 V C 1.191 177.293 176.094 0.012 0.000 1.433 587 V CA 0.701 63.009 62.300 0.013 0.000 1.052 587 V CB -0.048 31.791 31.823 0.026 0.000 0.895 587 V HN 0.653 nan 8.190 nan 0.000 0.438 588 G N 0.025 108.834 108.800 0.014 0.000 3.033 588 G HA2 -0.002 3.958 3.960 0.000 0.000 0.196 588 G HA3 -0.002 3.958 3.960 0.000 0.000 0.196 588 G C 0.371 175.282 174.900 0.019 0.000 1.078 588 G CA 0.342 45.450 45.100 0.014 0.000 0.805 588 G HN 1.967 nan 8.290 nan 0.000 0.472 589 S N -0.288 115.427 115.700 0.025 0.000 2.972 589 S HA 0.228 4.698 4.470 0.000 0.000 0.824 589 S C 0.588 175.204 174.600 0.026 0.000 0.724 589 S CA 1.272 59.488 58.200 0.026 0.000 1.535 589 S CB -0.968 62.244 63.200 0.020 0.000 1.078 589 S HN 1.913 nan 8.310 nan 0.000 0.653 590 K N 2.112 122.531 120.400 0.032 0.000 8.942 590 K HA -0.160 4.160 4.320 0.000 0.000 0.387 590 K C 1.255 177.871 176.600 0.026 0.000 1.152 590 K CA 1.114 57.418 56.287 0.029 0.000 1.538 590 K CB -2.006 30.508 32.500 0.022 0.000 0.566 590 K HN 0.737 nan 8.250 nan 0.000 0.829 591 L N 1.262 122.497 121.223 0.020 0.000 1.994 591 L HA -0.101 4.239 4.340 0.000 0.000 0.208 591 L C 2.199 179.079 176.870 0.016 0.000 1.071 591 L CA 2.560 57.408 54.840 0.014 0.000 0.745 591 L CB -0.775 41.291 42.059 0.011 0.000 0.892 591 L HN 0.622 nan 8.230 nan 0.000 0.431 592 G N -0.354 108.462 108.800 0.026 0.000 2.446 592 G HA2 -0.384 3.576 3.960 0.000 0.000 0.217 592 G HA3 -0.384 3.576 3.960 0.000 0.000 0.217 592 G C 1.468 176.399 174.900 0.051 0.000 1.168 592 G CA 1.051 46.172 45.100 0.034 0.000 0.771 592 G HN 0.287 nan 8.290 nan 0.000 0.551 593 M N 0.878 120.516 119.600 0.064 0.000 2.082 593 M HA -0.049 4.431 4.480 0.000 0.000 0.258 593 M C 2.352 178.706 176.300 0.090 0.000 1.069 593 M CA 2.109 57.471 55.300 0.103 0.000 1.102 593 M CB -0.449 32.199 32.600 0.080 0.000 1.336 593 M HN 0.302 nan 8.290 nan 0.000 0.404 594 K N -0.342 120.082 120.400 0.041 0.000 2.063 594 K HA -0.182 4.138 4.320 0.000 0.000 0.208 594 K C 1.843 178.434 176.600 -0.016 0.000 1.048 594 K CA 1.899 58.193 56.287 0.012 0.000 0.928 594 K CB -0.338 32.164 32.500 0.003 0.000 0.713 594 K HN 0.471 nan 8.250 nan 0.000 0.442 595 I N 0.135 120.687 120.570 -0.030 0.000 2.233 595 I HA -0.251 3.919 4.170 0.000 0.000 0.243 595 I C 2.491 178.515 176.117 -0.155 0.000 1.093 595 I CA 1.340 62.578 61.300 -0.104 0.000 1.380 595 I CB -0.490 37.434 38.000 -0.126 0.000 1.067 595 I HN 0.353 nan 8.210 nan 0.000 0.413 596 H N 1.567 120.509 119.070 -0.213 0.000 2.292 596 H HA -0.230 4.326 4.556 0.000 0.000 0.292 596 H C 2.077 177.356 175.328 -0.082 0.000 1.100 596 H CA 2.096 58.048 56.048 -0.160 0.000 1.238 596 H CB -0.414 29.353 29.762 0.008 0.000 1.355 596 H HN 0.201 nan 8.280 nan 0.000 0.484 597 L N -0.640 120.471 121.223 -0.187 0.000 2.072 597 L HA -0.077 4.263 4.340 0.000 0.000 0.205 597 L C 2.920 179.715 176.870 -0.125 0.000 1.079 597 L CA 0.878 55.593 54.840 -0.209 0.000 0.752 597 L CB -0.739 41.271 42.059 -0.082 0.000 0.906 597 L HN 0.434 nan 8.230 nan 0.000 0.436 598 A N 0.298 123.068 122.820 -0.083 0.000 1.917 598 A HA -0.210 4.110 4.320 0.000 0.000 0.219 598 A C 2.121 179.715 177.584 0.017 0.000 1.182 598 A CA 1.599 53.620 52.037 -0.027 0.000 0.633 598 A CB -0.805 18.174 19.000 -0.036 0.000 0.819 598 A HN 0.418 nan 8.150 nan 0.000 0.448 599 L N -1.111 120.010 121.223 -0.170 0.000 2.610 599 L HA -0.072 4.269 4.340 0.000 0.000 0.232 599 L C 1.636 178.304 176.870 -0.337 0.000 1.149 599 L CA 0.548 55.129 54.840 -0.432 0.000 0.872 599 L CB -0.226 41.474 42.059 -0.599 0.000 0.992 599 L HN 0.517 nan 8.230 nan 0.000 0.447 600 Q N -0.684 119.069 119.800 -0.079 0.000 2.179 600 Q HA 0.243 4.583 4.340 0.000 0.000 0.213 600 Q C 1.198 177.291 176.000 0.156 0.000 0.833 600 Q CA 0.401 56.234 55.803 0.051 0.000 0.990 600 Q CB 1.191 29.888 28.738 -0.068 0.000 1.132 600 Q HN 0.391 nan 8.270 nan 0.000 0.493 601 G N 1.010 109.943 108.800 0.223 0.000 2.143 601 G HA2 -0.295 3.665 3.960 0.000 0.000 0.249 601 G HA3 -0.295 3.665 3.960 0.000 0.000 0.249 601 G C -0.073 174.851 174.900 0.040 0.000 0.981 601 G CA -0.054 45.124 45.100 0.130 0.000 0.665 601 G HN 0.324 nan 8.290 nan 0.000 0.528 602 Q N 0.294 120.105 119.800 0.018 0.000 2.306 602 Q HA 0.489 4.830 4.340 0.000 0.000 0.265 602 Q C -0.910 175.088 176.000 -0.003 0.000 1.022 602 Q CA -0.944 54.858 55.803 -0.000 0.000 0.853 602 Q CB 1.392 30.120 28.738 -0.016 0.000 1.327 602 Q HN 0.254 nan 8.270 nan 0.000 0.449 603 D N 2.229 122.633 120.400 0.007 0.000 2.302 603 D HA 0.024 4.664 4.640 0.000 0.000 0.248 603 D C -0.430 175.873 176.300 0.006 0.000 1.094 603 D CA -0.040 53.960 54.000 0.001 0.000 0.897 603 D CB 0.799 41.596 40.800 -0.005 0.000 1.200 603 D HN 0.474 nan 8.370 nan 0.000 0.429 604 D N 0.753 121.154 120.400 0.002 0.000 2.358 604 D HA -0.018 4.622 4.640 0.000 0.000 0.244 604 D C 0.644 176.954 176.300 0.017 0.000 1.163 604 D CA -0.307 53.702 54.000 0.015 0.000 0.945 604 D CB 1.276 42.085 40.800 0.015 0.000 1.152 604 D HN 0.280 nan 8.370 nan 0.000 0.451 605 E N -0.376 119.848 120.200 0.040 0.000 2.085 605 E HA -0.250 4.100 4.350 0.000 0.000 0.194 605 E C 1.571 178.188 176.600 0.027 0.000 0.994 605 E CA 1.446 57.881 56.400 0.058 0.000 0.801 605 E CB 0.042 29.792 29.700 0.083 0.000 0.743 605 E HN 0.520 nan 8.360 nan 0.000 0.453 606 E N 0.319 120.529 120.200 0.017 0.000 2.049 606 E HA -0.203 4.147 4.350 0.000 0.000 0.198 606 E C 1.991 178.574 176.600 -0.027 0.000 1.007 606 E CA 1.927 58.329 56.400 0.003 0.000 0.809 606 E CB -0.379 29.325 29.700 0.006 0.000 0.749 606 E HN 0.079 nan 8.360 nan 0.000 0.450 607 S N -0.074 115.604 115.700 -0.038 0.000 2.387 607 S HA -0.143 4.327 4.470 0.000 0.000 0.230 607 S C 1.951 176.474 174.600 -0.129 0.000 1.035 607 S CA 1.263 59.422 58.200 -0.068 0.000 1.014 607 S CB -0.318 62.849 63.200 -0.056 0.000 0.836 607 S HN 0.269 nan 8.310 nan 0.000 0.466 608 L N 0.865 121.992 121.223 -0.159 0.000 2.291 608 L HA -0.006 4.334 4.340 0.000 0.000 0.214 608 L C 2.201 178.841 176.870 -0.383 0.000 1.120 608 L CA 0.781 55.407 54.840 -0.357 0.000 0.799 608 L CB -0.349 41.458 42.059 -0.419 0.000 0.925 608 L HN 0.225 nan 8.230 nan 0.000 0.446 609 K N 0.265 120.579 120.400 -0.145 0.000 2.160 609 K HA -0.212 4.108 4.320 0.000 0.000 0.206 609 K C 2.030 178.577 176.600 -0.088 0.000 1.047 609 K CA 1.321 57.582 56.287 -0.043 0.000 0.930 609 K CB -0.183 32.320 32.500 0.005 0.000 0.720 609 K HN 0.301 nan 8.250 nan 0.000 0.450 610 I N 1.001 121.482 120.570 -0.147 0.000 2.614 610 I HA -0.231 3.939 4.170 0.000 0.000 0.258 610 I C 1.419 177.419 176.117 -0.194 0.000 1.189 610 I CA 1.082 62.286 61.300 -0.161 0.000 1.462 610 I CB 0.190 38.087 38.000 -0.171 0.000 1.092 610 I HN 0.152 nan 8.210 nan 0.000 0.442 611 L N -1.185 119.872 121.223 -0.277 0.000 2.253 611 L HA -0.074 4.266 4.340 0.000 0.000 0.205 611 L C 2.061 178.896 176.870 -0.058 0.000 1.078 611 L CA 0.704 55.381 54.840 -0.273 0.000 0.805 611 L CB -0.734 41.031 42.059 -0.490 0.000 0.963 611 L HN 0.129 nan 8.230 nan 0.000 0.459 612 Y N -0.823 119.444 120.300 -0.055 0.000 2.561 612 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 612 Y C 0.432 176.329 175.900 -0.006 0.000 1.141 612 Y CA -0.095 57.996 58.100 -0.015 0.000 1.303 612 Y CB 0.437 38.899 38.460 0.002 0.000 1.015 612 Y HN 0.112 nan 8.280 nan 0.000 0.547 613 D N -1.501 118.965 120.400 0.111 0.000 3.361 613 D HA 0.086 4.726 4.640 0.000 0.000 0.246 613 D C -2.263 174.051 176.300 0.023 0.000 1.395 613 D CA -1.368 52.676 54.000 0.073 0.000 0.839 613 D CB 0.608 41.453 40.800 0.075 0.000 1.469 613 D HN -0.139 nan 8.370 nan 0.000 0.636 614 P HA -0.198 nan 4.420 nan 0.000 0.216 614 P C 1.227 178.512 177.300 -0.026 0.000 1.153 614 P CA 1.124 64.172 63.100 -0.087 0.000 0.858 614 P CB 0.478 32.091 31.700 -0.146 0.000 0.789 615 K N -0.149 120.308 120.400 0.095 0.000 2.103 615 K HA -0.178 4.142 4.320 0.000 0.000 0.207 615 K C 2.289 178.923 176.600 0.058 0.000 1.048 615 K CA 1.426 57.784 56.287 0.119 0.000 0.930 615 K CB -0.292 32.284 32.500 0.127 0.000 0.716 615 K HN 0.202 nan 8.250 nan 0.000 0.444 616 E N 0.387 120.610 120.200 0.039 0.000 2.072 616 E HA -0.112 4.238 4.350 0.000 0.000 0.190 616 E C 1.883 178.487 176.600 0.006 0.000 0.982 616 E CA 0.643 57.059 56.400 0.026 0.000 0.803 616 E CB 0.276 29.993 29.700 0.029 0.000 0.755 616 E HN -0.001 nan 8.360 nan 0.000 0.453 617 V N 1.069 120.972 119.914 -0.017 0.000 2.427 617 V HA -0.213 3.907 4.120 0.000 0.000 0.248 617 V C 2.111 178.179 176.094 -0.042 0.000 1.051 617 V CA 1.275 63.554 62.300 -0.035 0.000 1.048 617 V CB -0.282 31.502 31.823 -0.065 0.000 0.666 617 V HN 0.360 nan 8.190 nan 0.000 0.456 618 L N -0.606 120.582 121.223 -0.059 0.000 2.554 618 L HA 0.054 4.394 4.340 0.000 0.000 0.226 618 L C 1.117 177.987 176.870 -0.001 0.000 1.137 618 L CA 0.136 54.943 54.840 -0.055 0.000 0.863 618 L CB -0.223 41.766 42.059 -0.117 0.000 0.985 618 L HN 0.336 nan 8.230 nan 0.000 0.451 619 Q N 1.398 121.206 119.800 0.014 0.000 2.297 619 Q HA 0.045 4.385 4.340 0.000 0.000 0.267 619 Q C 0.229 176.240 176.000 0.020 0.000 1.006 619 Q CA 0.238 56.056 55.803 0.026 0.000 0.896 619 Q CB 0.498 29.253 28.738 0.028 0.000 1.186 619 Q HN 0.058 nan 8.270 nan 0.000 0.392 620 R N 3.413 123.926 120.500 0.023 0.000 2.484 620 R HA -0.034 4.306 4.340 0.000 0.000 0.293 620 R C -0.305 176.015 176.300 0.033 0.000 1.023 620 R CA 0.559 56.674 56.100 0.025 0.000 1.037 620 R CB 0.441 30.757 30.300 0.026 0.000 0.951 620 R HN 0.608 nan 8.270 nan 0.000 0.418 621 K N 1.023 121.443 120.400 0.035 0.000 2.373 621 K HA 0.102 4.422 4.320 0.000 0.000 0.200 621 K C -0.409 176.225 176.600 0.057 0.000 1.054 621 K CA 0.128 56.440 56.287 0.041 0.000 1.065 621 K CB 1.078 33.599 32.500 0.035 0.000 0.886 621 K HN 0.709 nan 8.250 nan 0.000 0.546 622 S N -0.404 115.332 115.700 0.060 0.000 2.656 622 S HA 0.702 5.172 4.470 0.000 0.000 0.273 622 S C -1.928 172.717 174.600 0.075 0.000 1.168 622 S CA -1.046 57.204 58.200 0.084 0.000 0.817 622 S CB 1.593 64.841 63.200 0.079 0.000 1.146 622 S HN -0.016 nan 8.310 nan 0.000 0.475 623 L N 1.398 122.674 121.223 0.088 0.000 2.526 623 L HA 0.855 5.195 4.340 0.000 0.000 0.263 623 L C -0.905 175.920 176.870 -0.076 0.000 0.943 623 L CA 0.479 55.335 54.840 0.025 0.000 0.859 623 L CB 1.813 43.911 42.059 0.064 0.000 1.313 623 L HN 1.360 nan 8.230 nan 0.000 0.406 624 S N 4.169 119.830 115.700 -0.065 0.000 2.615 624 S HA 0.842 5.313 4.470 0.000 0.000 0.269 624 S C -0.795 173.818 174.600 0.021 0.000 1.161 624 S CA -0.657 57.498 58.200 -0.075 0.000 0.817 624 S CB 1.205 64.402 63.200 -0.005 0.000 1.131 624 S HN 0.970 nan 8.310 nan 0.000 0.467 625 I N -1.258 119.353 120.570 0.067 0.000 2.910 625 I HA 0.852 5.023 4.170 0.000 0.000 0.310 625 I C -1.394 174.844 176.117 0.202 0.000 1.043 625 I CA -0.569 60.845 61.300 0.189 0.000 1.053 625 I CB 2.139 40.295 38.000 0.260 0.000 1.242 625 I HN 0.597 nan 8.210 nan 0.000 0.452 626 D N 4.324 124.889 120.400 0.276 0.000 2.613 626 D HA 0.415 5.055 4.640 0.000 0.000 0.230 626 D C -1.497 175.020 176.300 0.362 0.000 1.365 626 D CA -0.148 54.011 54.000 0.265 0.000 0.976 626 D CB 2.078 43.001 40.800 0.204 0.000 1.415 626 D HN 0.415 nan 8.370 nan 0.000 0.589 627 I N 3.128 123.919 120.570 0.368 0.000 2.410 627 I HA 0.329 4.499 4.170 0.000 0.000 0.286 627 I C 0.499 176.785 176.117 0.282 0.000 1.009 627 I CA -0.499 61.051 61.300 0.418 0.000 1.111 627 I CB 1.460 39.735 38.000 0.459 0.000 1.262 627 I HN 0.297 nan 8.210 nan 0.000 0.443 628 N N 4.285 123.168 118.700 0.305 0.000 2.184 628 N HA 0.059 4.799 4.740 0.000 0.000 0.234 628 N C -0.773 174.893 175.510 0.259 0.000 1.282 628 N CA -0.031 53.159 53.050 0.233 0.000 0.877 628 N CB 1.398 40.024 38.487 0.231 0.000 1.184 628 N HN 0.600 nan 8.380 nan 0.000 0.510 629 W N 0.407 121.718 121.300 0.018 0.000 2.883 629 W HA 0.488 5.148 4.660 0.000 0.000 0.335 629 W C 0.787 177.182 176.519 -0.207 0.000 1.083 629 W CA 0.005 57.325 57.345 -0.042 0.000 1.233 629 W CB 1.140 30.666 29.460 0.111 0.000 1.412 629 W HN 0.166 nan 8.180 nan 0.000 0.490 630 G N 3.666 111.936 108.800 -0.884 0.000 2.159 630 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 630 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 630 G C -0.434 174.023 174.900 -0.739 0.000 0.977 630 G CA 0.070 44.650 45.100 -0.867 0.000 0.652 630 G HN 0.410 nan 8.290 nan 0.000 0.531 631 I N 1.892 122.090 120.570 -0.621 0.000 2.322 631 I HA 0.471 4.641 4.170 0.000 0.000 0.292 631 I C 0.343 176.027 176.117 -0.722 0.000 1.060 631 I CA -0.712 60.150 61.300 -0.729 0.000 1.309 631 I CB 0.602 38.343 38.000 -0.432 0.000 1.415 631 I HN 0.073 nan 8.210 nan 0.000 0.492 632 R N 7.235 127.128 120.500 -1.012 0.000 2.531 632 R HA 0.448 4.788 4.340 0.000 0.000 0.293 632 R C -1.430 174.371 176.300 -0.832 0.000 1.124 632 R CA -0.563 55.117 56.100 -0.700 0.000 0.945 632 R CB 1.384 31.372 30.300 -0.519 0.000 1.195 632 R HN 0.299 nan 8.270 nan 0.000 0.433 633 F N 0.812 120.605 119.950 -0.263 0.000 2.561 633 F HA 0.439 4.966 4.527 0.000 0.000 0.321 633 F C 1.457 177.161 175.800 -0.160 0.000 1.065 633 F CA -0.780 57.084 58.000 -0.227 0.000 0.934 633 F CB 2.474 41.322 39.000 -0.253 0.000 1.215 633 F HN 0.201 nan 8.300 nan 0.000 0.471 634 K N 0.511 120.964 120.400 0.089 0.000 2.244 634 K HA 0.115 4.435 4.320 0.000 0.000 0.200 634 K C -0.053 176.553 176.600 0.009 0.000 1.052 634 K CA 0.411 56.712 56.287 0.023 0.000 0.980 634 K CB 0.186 32.683 32.500 -0.006 0.000 0.838 634 K HN 0.653 nan 8.250 nan 0.000 0.481 635 N N -0.135 118.563 118.700 -0.004 0.000 2.455 635 N HA 0.136 4.877 4.740 0.000 0.000 0.278 635 N C 0.404 175.840 175.510 -0.123 0.000 1.291 635 N CA -0.482 52.540 53.050 -0.046 0.000 0.780 635 N CB 1.510 39.975 38.487 -0.037 0.000 1.520 635 N HN -0.206 nan 8.380 nan 0.000 0.486 636 I N -1.025 119.472 120.570 -0.121 0.000 2.546 636 I HA -0.079 4.091 4.170 0.000 0.000 0.255 636 I C 2.085 178.071 176.117 -0.219 0.000 1.163 636 I CA 0.833 62.014 61.300 -0.198 0.000 1.457 636 I CB -0.839 37.093 38.000 -0.112 0.000 1.092 636 I HN 0.526 nan 8.210 nan 0.000 0.434 637 T N 0.871 115.342 114.554 -0.137 0.000 2.684 637 T HA -0.226 4.124 4.350 0.000 0.000 0.267 637 T C 1.908 176.517 174.700 -0.151 0.000 1.036 637 T CA 1.998 64.031 62.100 -0.113 0.000 1.148 637 T CB -0.356 68.475 68.868 -0.063 0.000 0.863 637 T HN 0.526 nan 8.240 nan 0.000 0.436 638 Q N 0.178 119.876 119.800 -0.170 0.000 2.124 638 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 638 Q C 2.569 178.262 176.000 -0.511 0.000 0.977 638 Q CA 1.066 56.760 55.803 -0.183 0.000 0.850 638 Q CB -0.407 28.330 28.738 -0.001 0.000 0.901 638 Q HN 0.347 nan 8.270 nan 0.000 0.429 639 V N 1.610 121.070 119.914 -0.756 0.000 2.295 639 V HA -0.251 3.869 4.120 0.000 0.000 0.246 639 V C 1.602 177.386 176.094 -0.515 0.000 1.049 639 V CA 2.009 63.710 62.300 -0.998 0.000 1.024 639 V CB -0.522 30.680 31.823 -1.035 0.000 0.648 639 V HN 0.311 nan 8.190 nan 0.000 0.447 640 D N 0.153 120.334 120.400 -0.366 0.000 2.133 640 D HA -0.160 4.480 4.640 0.000 0.000 0.195 640 D C 2.072 178.314 176.300 -0.096 0.000 0.997 640 D CA 1.337 55.219 54.000 -0.198 0.000 0.840 640 D CB -0.273 40.449 40.800 -0.129 0.000 0.947 640 D HN 0.357 nan 8.370 nan 0.000 0.452 641 L N -0.604 120.570 121.223 -0.082 0.000 2.141 641 L HA -0.095 4.246 4.340 0.000 0.000 0.209 641 L C 2.279 179.171 176.870 0.037 0.000 1.094 641 L CA 0.465 55.305 54.840 0.001 0.000 0.763 641 L CB -0.335 41.732 42.059 0.013 0.000 0.908 641 L HN -0.028 nan 8.230 nan 0.000 0.437 642 F N 0.819 120.676 119.950 -0.154 0.000 2.113 642 F HA -0.198 4.329 4.527 0.000 0.000 0.297 642 F C 2.307 178.070 175.800 -0.063 0.000 1.103 642 F CA 1.470 59.409 58.000 -0.101 0.000 1.248 642 F CB -0.084 38.795 39.000 -0.201 0.000 0.999 642 F HN -0.138 nan 8.300 nan 0.000 0.475 643 I N 0.241 120.848 120.570 0.062 0.000 2.208 643 I HA -0.304 3.866 4.170 0.000 0.000 0.245 643 I C 2.284 178.396 176.117 -0.009 0.000 1.097 643 I CA 1.713 63.018 61.300 0.009 0.000 1.363 643 I CB -0.486 37.505 38.000 -0.015 0.000 1.051 643 I HN 0.263 nan 8.210 nan 0.000 0.413 644 E N 0.503 120.728 120.200 0.042 0.000 2.051 644 E HA -0.218 4.132 4.350 0.000 0.000 0.192 644 E C 2.320 179.053 176.600 0.222 0.000 0.991 644 E CA 1.042 57.563 56.400 0.201 0.000 0.799 644 E CB -0.029 29.839 29.700 0.280 0.000 0.748 644 E HN 0.376 nan 8.360 nan 0.000 0.449 645 R N -0.129 120.400 120.500 0.048 0.000 2.117 645 R HA -0.138 4.202 4.340 0.000 0.000 0.243 645 R C 2.413 178.703 176.300 -0.017 0.000 1.143 645 R CA 1.205 57.302 56.100 -0.006 0.000 0.968 645 R CB -0.447 29.788 30.300 -0.110 0.000 0.863 645 R HN 0.211 nan 8.270 nan 0.000 0.444 646 G N 0.279 108.997 108.800 -0.137 0.000 2.402 646 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 646 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 646 G C 1.466 176.424 174.900 0.097 0.000 1.162 646 G CA 0.792 45.831 45.100 -0.101 0.000 0.777 646 G HN 0.339 nan 8.290 nan 0.000 0.539 647 C N 0.495 119.872 119.300 0.129 0.000 2.413 647 C HA -0.083 4.377 4.460 0.000 0.000 0.276 647 C C 2.986 178.190 174.990 0.357 0.000 1.248 647 C CA 1.116 60.274 59.018 0.233 0.000 1.742 647 C CB -0.983 26.809 27.740 0.087 0.000 2.017 647 C HN 0.542 nan 8.230 nan 0.000 0.481 648 Q N -0.868 119.169 119.800 0.396 0.000 2.084 648 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 648 Q C 2.032 178.161 176.000 0.215 0.000 0.978 648 Q CA 2.032 58.014 55.803 0.299 0.000 0.844 648 Q CB -0.416 28.415 28.738 0.155 0.000 0.898 648 Q HN 0.870 nan 8.270 nan 0.000 0.426 649 Y N 1.262 121.611 120.300 0.081 0.000 2.145 649 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 649 Y C 1.878 177.818 175.900 0.067 0.000 1.145 649 Y CA 1.344 59.480 58.100 0.060 0.000 1.148 649 Y CB -0.139 38.343 38.460 0.037 0.000 0.981 649 Y HN -0.008 nan 8.280 nan 0.000 0.507 650 L N -0.317 120.997 121.223 0.152 0.000 2.083 650 L HA -0.233 4.107 4.340 0.000 0.000 0.209 650 L C 2.335 179.275 176.870 0.116 0.000 1.083 650 L CA 1.206 56.038 54.840 -0.014 0.000 0.752 650 L CB -0.528 41.362 42.059 -0.281 0.000 0.899 650 L HN 0.335 nan 8.230 nan 0.000 0.433 651 L N -0.780 120.590 121.223 0.246 0.000 2.291 651 L HA -0.158 4.183 4.340 0.000 0.000 0.214 651 L C 2.377 179.314 176.870 0.111 0.000 1.120 651 L CA 0.811 55.808 54.840 0.262 0.000 0.799 651 L CB -0.310 41.913 42.059 0.272 0.000 0.925 651 L HN 0.287 nan 8.230 nan 0.000 0.446 652 E N -0.116 120.094 120.200 0.016 0.000 2.072 652 E HA -0.165 4.185 4.350 0.000 0.000 0.190 652 E C 2.114 178.671 176.600 -0.072 0.000 0.982 652 E CA 0.682 57.056 56.400 -0.043 0.000 0.803 652 E CB 0.221 29.859 29.700 -0.103 0.000 0.755 652 E HN 0.314 nan 8.360 nan 0.000 0.453 653 K N 0.839 121.155 120.400 -0.140 0.000 2.009 653 K HA -0.151 4.169 4.320 0.000 0.000 0.210 653 K C 2.297 178.897 176.600 -0.000 0.000 1.049 653 K CA 0.731 56.953 56.287 -0.107 0.000 0.929 653 K CB -0.615 31.786 32.500 -0.165 0.000 0.714 653 K HN 0.210 nan 8.250 nan 0.000 0.440 654 L N 1.754 123.026 121.223 0.082 0.000 2.051 654 L HA -0.264 4.076 4.340 0.000 0.000 0.214 654 L C 1.862 178.772 176.870 0.068 0.000 1.076 654 L CA 1.528 56.446 54.840 0.129 0.000 0.758 654 L CB -0.391 41.803 42.059 0.225 0.000 0.890 654 L HN 0.290 nan 8.230 nan 0.000 0.433 655 N N -0.470 118.261 118.700 0.051 0.000 2.331 655 N HA -0.180 4.561 4.740 0.000 0.000 0.180 655 N C 1.621 177.140 175.510 0.016 0.000 1.019 655 N CA 0.837 53.906 53.050 0.031 0.000 0.881 655 N CB -0.044 38.461 38.487 0.030 0.000 0.972 655 N HN 0.436 nan 8.380 nan 0.000 0.435 656 E N 0.584 120.787 120.200 0.005 0.000 2.208 656 E HA -0.037 4.313 4.350 0.000 0.000 0.193 656 E C 1.481 178.084 176.600 0.004 0.000 0.988 656 E CA 0.492 56.890 56.400 -0.003 0.000 0.828 656 E CB 0.107 29.794 29.700 -0.021 0.000 0.763 656 E HN 0.484 nan 8.360 nan 0.000 0.478 657 I N -2.056 118.522 120.570 0.013 0.000 3.904 657 I HA 0.140 4.310 4.170 0.000 0.000 0.333 657 I C -0.608 175.521 176.117 0.020 0.000 1.361 657 I CA -0.304 61.006 61.300 0.017 0.000 1.116 657 I CB 0.049 38.062 38.000 0.022 0.000 1.028 657 I HN -0.122 nan 8.210 nan 0.000 0.398 658 N N 2.959 121.671 118.700 0.019 0.000 2.699 658 N HA -0.186 4.554 4.740 0.000 0.000 0.256 658 N C -0.659 174.863 175.510 0.019 0.000 0.993 658 N CA 1.096 54.157 53.050 0.018 0.000 0.759 658 N CB -1.061 37.434 38.487 0.013 0.000 0.906 658 N HN 0.704 nan 8.380 nan 0.000 0.541 659 K N -0.270 120.146 120.400 0.027 0.000 2.395 659 K HA 0.630 4.950 4.320 0.000 0.000 0.245 659 K C 0.551 177.159 176.600 0.012 0.000 1.017 659 K CA -0.671 55.631 56.287 0.024 0.000 0.852 659 K CB 1.828 34.352 32.500 0.039 0.000 1.311 659 K HN 0.200 nan 8.250 nan 0.000 0.452 660 T N -2.177 112.372 114.554 -0.009 0.000 2.773 660 T HA 0.582 4.932 4.350 0.000 0.000 0.278 660 T C -0.294 174.361 174.700 -0.075 0.000 1.011 660 T CA -0.663 61.405 62.100 -0.053 0.000 1.014 660 T CB 1.646 70.484 68.868 -0.051 0.000 1.293 660 T HN 0.439 nan 8.240 nan 0.000 0.554 661 T N 0.883 115.343 114.554 -0.156 0.000 2.906 661 T HA 0.603 4.953 4.350 0.000 0.000 0.295 661 T C 0.693 175.316 174.700 -0.128 0.000 1.061 661 T CA -0.492 61.513 62.100 -0.158 0.000 1.000 661 T CB 1.780 70.414 68.868 -0.391 0.000 1.103 661 T HN 0.862 nan 8.240 nan 0.000 0.486 662 S N 0.298 115.956 115.700 -0.070 0.000 2.666 662 S HA 0.312 4.782 4.470 0.000 0.000 0.239 662 S C 0.124 174.702 174.600 -0.035 0.000 1.031 662 S CA -0.396 57.774 58.200 -0.051 0.000 1.015 662 S CB 0.303 63.487 63.200 -0.026 0.000 0.981 662 S HN 0.677 nan 8.310 nan 0.000 0.547 663 Q N 0.035 119.820 119.800 -0.025 0.000 2.352 663 Q HA 0.656 4.996 4.340 0.000 0.000 0.270 663 Q C -2.345 173.685 176.000 0.050 0.000 1.006 663 Q CA -0.602 55.208 55.803 0.012 0.000 0.880 663 Q CB 1.807 30.563 28.738 0.030 0.000 1.392 663 Q HN 0.381 nan 8.270 nan 0.000 0.401 664 I N 1.314 121.924 120.570 0.066 0.000 2.730 664 I HA 0.549 4.719 4.170 0.000 0.000 0.298 664 I C -0.951 175.242 176.117 0.127 0.000 1.089 664 I CA -0.143 61.238 61.300 0.135 0.000 1.041 664 I CB 2.807 40.863 38.000 0.093 0.000 1.235 664 I HN 0.578 nan 8.210 nan 0.000 0.423 665 T N 6.043 120.691 114.554 0.157 0.000 2.912 665 T HA 0.498 4.848 4.350 0.000 0.000 0.299 665 T C -1.600 173.178 174.700 0.130 0.000 1.052 665 T CA -0.429 61.744 62.100 0.121 0.000 0.996 665 T CB 1.646 70.578 68.868 0.107 0.000 1.070 665 T HN 0.303 nan 8.240 nan 0.000 0.465 666 L N 3.350 124.645 121.223 0.120 0.000 2.333 666 L HA 0.724 5.064 4.340 0.000 0.000 0.280 666 L C -0.777 176.171 176.870 0.130 0.000 1.004 666 L CA -0.474 54.447 54.840 0.135 0.000 0.820 666 L CB 1.198 43.344 42.059 0.145 0.000 1.247 666 L HN 0.589 nan 8.230 nan 0.000 0.416 667 K N 5.351 125.836 120.400 0.142 0.000 2.375 667 K HA 0.690 5.010 4.320 0.000 0.000 0.249 667 K C -1.680 175.015 176.600 0.158 0.000 0.942 667 K CA -0.558 55.813 56.287 0.140 0.000 0.806 667 K CB 2.398 34.973 32.500 0.124 0.000 1.227 667 K HN 0.636 nan 8.250 nan 0.000 0.430 668 L N -0.124 121.198 121.223 0.164 0.000 2.415 668 L HA 0.635 4.975 4.340 0.000 0.000 0.256 668 L C -1.166 175.808 176.870 0.173 0.000 1.010 668 L CA -0.881 54.053 54.840 0.158 0.000 0.826 668 L CB 1.645 43.776 42.059 0.120 0.000 1.405 668 L HN 0.380 nan 8.230 nan 0.000 0.410 669 M N 2.384 122.068 119.600 0.141 0.000 2.149 669 M HA 0.547 5.027 4.480 0.000 0.000 0.342 669 M C -0.562 175.801 176.300 0.105 0.000 1.068 669 M CA -0.116 55.267 55.300 0.138 0.000 0.991 669 M CB 1.284 33.953 32.600 0.114 0.000 1.596 669 M HN 0.878 nan 8.290 nan 0.000 0.439 670 R N 1.922 122.501 120.500 0.131 0.000 2.562 670 R HA 0.475 4.815 4.340 0.000 0.000 0.298 670 R C -0.296 176.046 176.300 0.069 0.000 0.961 670 R CA -0.741 55.390 56.100 0.052 0.000 0.881 670 R CB 1.825 32.103 30.300 -0.038 0.000 1.159 670 R HN 0.745 nan 8.270 nan 0.000 0.450 671 R N 3.700 124.217 120.500 0.029 0.000 2.504 671 R HA -0.029 4.311 4.340 0.000 0.000 0.291 671 R C -0.612 175.718 176.300 0.050 0.000 0.974 671 R CA 0.015 56.134 56.100 0.031 0.000 1.077 671 R CB -0.047 30.256 30.300 0.005 0.000 0.926 671 R HN 0.661 nan 8.270 nan 0.000 0.407 672 C N 5.233 124.568 119.300 0.059 0.000 2.634 672 C HA -0.011 4.449 4.460 0.000 0.000 0.417 672 C C 2.074 177.090 174.990 0.043 0.000 1.334 672 C CA -0.288 58.767 59.018 0.060 0.000 1.829 672 C CB 0.227 27.998 27.740 0.051 0.000 2.665 672 C HN 0.881 nan 8.230 nan 0.000 0.614 673 K N 1.159 121.586 120.400 0.044 0.000 2.077 673 K HA -0.224 4.096 4.320 0.000 0.000 0.213 673 K C 1.119 177.733 176.600 0.023 0.000 1.051 673 K CA 2.155 58.459 56.287 0.030 0.000 0.929 673 K CB -0.124 32.394 32.500 0.030 0.000 0.715 673 K HN 0.684 nan 8.250 nan 0.000 0.451 674 D N -0.357 120.059 120.400 0.026 0.000 2.347 674 D HA 0.042 4.682 4.640 0.000 0.000 0.215 674 D C -0.003 176.310 176.300 0.022 0.000 0.976 674 D CA 0.240 54.254 54.000 0.022 0.000 0.884 674 D CB 0.125 40.938 40.800 0.022 0.000 0.915 674 D HN 0.199 nan 8.370 nan 0.000 0.526 675 A N 1.441 124.276 122.820 0.025 0.000 2.340 675 A HA 0.461 4.781 4.320 0.000 0.000 0.268 675 A C -2.153 175.443 177.584 0.019 0.000 1.100 675 A CA -1.125 50.928 52.037 0.027 0.000 0.803 675 A CB 0.171 19.190 19.000 0.033 0.000 1.043 675 A HN -0.063 nan 8.150 nan 0.000 0.488 676 P HA 0.092 nan 4.420 nan 0.000 0.266 676 P C 0.758 178.059 177.300 0.001 0.000 1.195 676 P CA -0.010 63.098 63.100 0.013 0.000 0.768 676 P CB 0.444 32.156 31.700 0.021 0.000 0.838 677 I N 0.296 120.860 120.570 -0.010 0.000 2.194 677 I HA -0.208 3.962 4.170 0.000 0.000 0.246 677 I C 1.162 177.254 176.117 -0.042 0.000 1.093 677 I CA 1.638 62.922 61.300 -0.027 0.000 1.355 677 I CB -0.192 37.790 38.000 -0.030 0.000 1.046 677 I HN 0.325 nan 8.210 nan 0.000 0.413 678 E N 1.761 121.942 120.200 -0.031 0.000 2.092 678 E HA 0.305 4.655 4.350 0.000 0.000 0.271 678 E C -2.101 174.494 176.600 -0.009 0.000 0.919 678 E CA -2.066 54.310 56.400 -0.040 0.000 0.760 678 E CB 0.832 30.507 29.700 -0.040 0.000 1.106 678 E HN 0.077 nan 8.360 nan 0.000 0.408 679 P HA 0.155 nan 4.420 nan 0.000 0.272 679 P C -1.952 175.384 177.300 0.061 0.000 1.240 679 P CA -1.140 61.984 63.100 0.040 0.000 0.791 679 P CB 0.204 31.935 31.700 0.052 0.000 0.978 680 P HA -0.081 nan 4.420 nan 0.000 0.218 680 P C 0.399 177.722 177.300 0.037 0.000 1.149 680 P CA 1.452 64.612 63.100 0.100 0.000 0.817 680 P CB 0.137 31.951 31.700 0.189 0.000 0.785 681 K N 0.097 120.529 120.400 0.052 0.000 2.276 681 K HA 0.043 4.363 4.320 0.000 0.000 0.285 681 K C -0.622 176.027 176.600 0.081 0.000 1.062 681 K CA -0.838 55.422 56.287 -0.046 0.000 0.918 681 K CB -0.116 32.387 32.500 0.006 0.000 1.055 681 K HN -0.133 nan 8.250 nan 0.000 0.477 682 Y N 6.638 126.922 120.300 -0.026 0.000 2.865 682 Y HA -0.186 4.364 4.550 0.000 0.000 0.338 682 Y C 0.472 176.372 175.900 -0.001 0.000 1.269 682 Y CA 1.287 59.384 58.100 -0.005 0.000 1.585 682 Y CB 0.190 38.669 38.460 0.032 0.000 1.224 682 Y HN 0.849 nan 8.280 nan 0.000 0.554 683 M N 2.915 122.077 119.600 -0.730 0.000 2.939 683 M HA -0.182 4.299 4.480 0.000 0.000 0.202 683 M C 0.412 176.253 176.300 -0.765 0.000 0.592 683 M CA 1.170 55.852 55.300 -1.029 0.000 0.749 683 M CB -2.196 29.393 32.600 -1.686 0.000 2.692 683 M HN 0.815 nan 8.290 nan 0.000 0.382 684 G N 0.334 108.987 108.800 -0.245 0.000 2.522 684 G HA2 0.556 4.516 3.960 0.000 0.000 0.304 684 G HA3 0.556 4.516 3.960 0.000 0.000 0.304 684 G C 1.014 175.902 174.900 -0.019 0.000 1.210 684 G CA -0.020 45.109 45.100 0.049 0.000 0.960 684 G HN 0.539 nan 8.290 nan 0.000 0.497 685 M N -0.397 119.257 119.600 0.089 0.000 2.447 685 M HA 0.320 4.801 4.480 0.000 0.000 0.264 685 M C 1.238 177.573 176.300 0.059 0.000 1.095 685 M CA 0.906 56.236 55.300 0.049 0.000 1.125 685 M CB -0.596 32.059 32.600 0.092 0.000 1.389 685 M HN 1.161 nan 8.290 nan 0.000 0.459 686 G N 1.901 110.763 108.800 0.104 0.000 2.645 686 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 686 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 686 G C -0.726 174.230 174.900 0.092 0.000 1.322 686 G CA -0.032 45.130 45.100 0.102 0.000 0.898 686 G HN 0.693 nan 8.290 nan 0.000 0.573 687 R N -0.574 119.972 120.500 0.076 0.000 2.298 687 R HA 0.524 4.864 4.340 0.000 0.000 0.310 687 R C -0.358 175.979 176.300 0.062 0.000 1.068 687 R CA 0.089 56.227 56.100 0.064 0.000 0.957 687 R CB -0.174 30.157 30.300 0.053 0.000 1.003 687 R HN 0.661 nan 8.270 nan 0.000 0.454 688 C N 2.254 121.595 119.300 0.068 0.000 3.090 688 C HA 0.410 4.870 4.460 0.000 0.000 0.305 688 C C -1.033 174.011 174.990 0.091 0.000 1.292 688 C CA -0.995 58.073 59.018 0.084 0.000 1.482 688 C CB 2.268 30.064 27.740 0.092 0.000 1.897 688 C HN 0.738 nan 8.230 nan 0.000 0.469 689 D N 1.164 121.646 120.400 0.136 0.000 2.175 689 D HA 0.371 5.012 4.640 0.000 0.000 0.248 689 D C -0.397 176.011 176.300 0.181 0.000 1.047 689 D CA 0.178 54.252 54.000 0.124 0.000 0.883 689 D CB 1.689 42.603 40.800 0.189 0.000 1.180 689 D HN 0.412 nan 8.370 nan 0.000 0.438 690 S N 0.867 116.592 115.700 0.042 0.000 2.537 690 S HA 0.487 4.958 4.470 0.000 0.000 0.275 690 S C -0.592 173.969 174.600 -0.065 0.000 1.272 690 S CA -0.360 57.882 58.200 0.070 0.000 1.050 690 S CB 0.256 63.463 63.200 0.012 0.000 0.961 690 S HN 0.216 nan 8.310 nan 0.000 0.496 691 F N 1.202 121.156 119.950 0.006 0.000 2.561 691 F HA 0.558 5.085 4.527 0.000 0.000 0.313 691 F C 0.235 176.036 175.800 0.002 0.000 1.126 691 F CA -0.485 57.509 58.000 -0.009 0.000 0.918 691 F CB 2.116 41.093 39.000 -0.039 0.000 1.199 691 F HN 0.483 nan 8.300 nan 0.000 0.444 692 S N 3.484 119.280 115.700 0.161 0.000 2.536 692 S HA 0.824 5.294 4.470 0.000 0.000 0.271 692 S C -1.490 173.163 174.600 0.088 0.000 1.134 692 S CA -0.609 57.657 58.200 0.110 0.000 0.897 692 S CB 1.670 64.914 63.200 0.073 0.000 1.094 692 S HN 0.813 nan 8.310 nan 0.000 0.473 693 R N 1.698 122.246 120.500 0.080 0.000 2.566 693 R HA 0.597 4.937 4.340 0.000 0.000 0.271 693 R C -1.248 175.090 176.300 0.064 0.000 1.071 693 R CA -0.316 55.822 56.100 0.064 0.000 0.915 693 R CB 1.776 32.110 30.300 0.057 0.000 1.228 693 R HN 0.816 nan 8.270 nan 0.000 0.449 694 S N 1.449 117.181 115.700 0.054 0.000 2.638 694 S HA 0.817 5.287 4.470 0.000 0.000 0.302 694 S C -0.925 173.700 174.600 0.042 0.000 1.096 694 S CA -0.473 57.760 58.200 0.056 0.000 0.953 694 S CB 1.963 65.196 63.200 0.056 0.000 1.107 694 S HN 0.711 nan 8.310 nan 0.000 0.503 695 S N 0.861 116.585 115.700 0.040 0.000 2.541 695 S HA 0.626 5.096 4.470 0.000 0.000 0.271 695 S C -1.200 173.411 174.600 0.017 0.000 1.133 695 S CA -1.099 57.116 58.200 0.025 0.000 0.876 695 S CB 1.352 64.564 63.200 0.020 0.000 1.105 695 S HN 0.735 nan 8.310 nan 0.000 0.470 696 R N 1.569 122.075 120.500 0.010 0.000 2.308 696 R HA 0.428 4.768 4.340 0.000 0.000 0.305 696 R C -0.496 175.798 176.300 -0.010 0.000 1.053 696 R CA -0.405 55.696 56.100 0.002 0.000 0.957 696 R CB 0.551 30.853 30.300 0.003 0.000 1.022 696 R HN 0.687 nan 8.270 nan 0.000 0.461 697 L N 1.215 122.425 121.223 -0.022 0.000 2.375 697 L HA 0.222 4.562 4.340 0.000 0.000 0.271 697 L C 1.931 178.785 176.870 -0.026 0.000 1.107 697 L CA -0.213 54.607 54.840 -0.034 0.000 0.806 697 L CB 1.033 43.054 42.059 -0.062 0.000 1.146 697 L HN 0.750 nan 8.230 nan 0.000 0.447 698 G N 3.101 111.887 108.800 -0.024 0.000 2.446 698 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 698 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 698 G C 0.458 175.347 174.900 -0.019 0.000 1.168 698 G CA 0.662 45.751 45.100 -0.017 0.000 0.771 698 G HN 0.404 nan 8.290 nan 0.000 0.551 699 I N 0.515 121.069 120.570 -0.026 0.000 2.689 699 I HA 0.359 4.529 4.170 0.000 0.000 0.299 699 I C -2.331 173.763 176.117 -0.039 0.000 1.059 699 I CA -2.547 58.738 61.300 -0.026 0.000 1.055 699 I CB 2.890 40.877 38.000 -0.021 0.000 1.243 699 I HN -0.153 nan 8.210 nan 0.000 0.425 700 P HA 0.185 nan 4.420 nan 0.000 0.267 700 P C -1.140 176.124 177.300 -0.060 0.000 1.205 700 P CA -0.069 62.999 63.100 -0.052 0.000 0.765 700 P CB 0.313 31.991 31.700 -0.036 0.000 0.828 701 T N -1.155 113.344 114.554 -0.092 0.000 2.868 701 T HA 0.453 4.804 4.350 0.000 0.000 0.306 701 T C 0.116 174.740 174.700 -0.126 0.000 1.224 701 T CA -0.820 61.229 62.100 -0.086 0.000 1.012 701 T CB 1.272 70.092 68.868 -0.081 0.000 1.221 701 T HN 0.332 nan 8.240 nan 0.000 0.499 702 N N -0.793 117.859 118.700 -0.080 0.000 2.338 702 N HA 0.132 4.872 4.740 0.000 0.000 0.251 702 N C -0.526 174.973 175.510 -0.019 0.000 1.199 702 N CA -0.604 52.403 53.050 -0.071 0.000 0.879 702 N CB 0.139 38.617 38.487 -0.015 0.000 1.159 702 N HN 0.738 nan 8.380 nan 0.000 0.514 703 E N 0.236 120.419 120.200 -0.028 0.000 2.290 703 E HA 0.051 4.401 4.350 0.000 0.000 0.277 703 E C 0.054 176.684 176.600 0.050 0.000 1.035 703 E CA -0.502 55.916 56.400 0.030 0.000 0.873 703 E CB 0.835 30.545 29.700 0.017 0.000 1.029 703 E HN 0.177 nan 8.360 nan 0.000 0.419 704 F N 3.715 123.665 119.950 0.001 0.000 2.087 704 F HA -0.224 4.303 4.527 0.000 0.000 0.299 704 F C 1.974 177.783 175.800 0.014 0.000 1.100 704 F CA 2.288 60.300 58.000 0.020 0.000 1.226 704 F CB -0.213 38.803 39.000 0.027 0.000 0.983 704 F HN 0.614 nan 8.300 nan 0.000 0.479 705 G N 0.293 109.165 108.800 0.120 0.000 2.402 705 G HA2 -0.225 3.736 3.960 0.000 0.000 0.216 705 G HA3 -0.225 3.736 3.960 0.000 0.000 0.216 705 G C 1.773 176.623 174.900 -0.084 0.000 1.162 705 G CA 1.069 46.193 45.100 0.039 0.000 0.777 705 G HN 0.472 nan 8.290 nan 0.000 0.539 706 I N 0.360 120.889 120.570 -0.068 0.000 2.163 706 I HA -0.177 3.994 4.170 0.000 0.000 0.243 706 I C 2.674 178.714 176.117 -0.129 0.000 1.085 706 I CA 1.050 62.301 61.300 -0.082 0.000 1.347 706 I CB -0.116 37.842 38.000 -0.070 0.000 1.044 706 I HN 0.168 nan 8.210 nan 0.000 0.408 707 I N 0.115 120.574 120.570 -0.186 0.000 2.193 707 I HA -0.216 3.954 4.170 0.000 0.000 0.240 707 I C 2.722 178.712 176.117 -0.213 0.000 1.084 707 I CA 1.210 62.398 61.300 -0.188 0.000 1.365 707 I CB -0.443 37.435 38.000 -0.204 0.000 1.064 707 I HN 0.145 nan 8.210 nan 0.000 0.410 708 A N 0.239 122.787 122.820 -0.452 0.000 1.933 708 A HA -0.203 4.118 4.320 0.000 0.000 0.218 708 A C 2.357 179.800 177.584 -0.236 0.000 1.175 708 A CA 2.451 54.206 52.037 -0.470 0.000 0.628 708 A CB -1.086 17.296 19.000 -1.031 0.000 0.814 708 A HN 0.396 nan 8.150 nan 0.000 0.444 709 T N -0.595 113.843 114.554 -0.193 0.000 2.777 709 T HA -0.111 4.239 4.350 0.000 0.000 0.266 709 T C 1.932 176.600 174.700 -0.053 0.000 1.040 709 T CA 1.654 63.701 62.100 -0.088 0.000 1.141 709 T CB -0.195 68.639 68.868 -0.058 0.000 0.868 709 T HN 0.580 nan 8.240 nan 0.000 0.444 710 E N 0.901 121.068 120.200 -0.055 0.000 2.106 710 E HA -0.044 4.306 4.350 0.000 0.000 0.192 710 E C 2.094 178.698 176.600 0.006 0.000 0.984 710 E CA 0.952 57.340 56.400 -0.020 0.000 0.806 710 E CB -0.324 29.362 29.700 -0.024 0.000 0.750 710 E HN 0.237 nan 8.360 nan 0.000 0.458 711 M N 0.371 119.972 119.600 0.001 0.000 2.117 711 M HA -0.133 4.347 4.480 0.000 0.000 0.262 711 M C 1.955 178.290 176.300 0.058 0.000 1.065 711 M CA 1.586 56.912 55.300 0.044 0.000 1.114 711 M CB -0.685 31.939 32.600 0.039 0.000 1.361 711 M HN 0.085 nan 8.290 nan 0.000 0.408 712 K N -0.893 119.517 120.400 0.016 0.000 2.217 712 K HA -0.063 4.257 4.320 0.000 0.000 0.202 712 K C 2.271 178.911 176.600 0.066 0.000 1.051 712 K CA 1.227 57.528 56.287 0.024 0.000 0.952 712 K CB -0.109 32.377 32.500 -0.022 0.000 0.736 712 K HN 0.204 nan 8.250 nan 0.000 0.453 713 S N 1.194 116.920 115.700 0.044 0.000 2.357 713 S HA -0.010 4.460 4.470 0.000 0.000 0.221 713 S C 1.923 176.559 174.600 0.059 0.000 1.031 713 S CA 0.581 58.806 58.200 0.042 0.000 0.982 713 S CB -0.087 63.124 63.200 0.019 0.000 0.853 713 S HN 0.177 nan 8.310 nan 0.000 0.458 714 L N 0.019 121.282 121.223 0.066 0.000 2.083 714 L HA -0.088 4.253 4.340 0.000 0.000 0.209 714 L C 2.372 179.288 176.870 0.075 0.000 1.083 714 L CA 1.725 56.604 54.840 0.065 0.000 0.752 714 L CB -0.630 41.474 42.059 0.075 0.000 0.899 714 L HN 0.447 nan 8.230 nan 0.000 0.433 715 Y N 0.944 121.241 120.300 -0.004 0.000 2.224 715 Y HA -0.232 4.319 4.550 0.000 0.000 0.289 715 Y C 2.762 178.640 175.900 -0.038 0.000 1.146 715 Y CA 1.422 59.509 58.100 -0.022 0.000 1.182 715 Y CB -0.005 38.433 38.460 -0.036 0.000 0.983 715 Y HN 0.031 nan 8.280 nan 0.000 0.524 716 R N -1.160 119.414 120.500 0.123 0.000 2.096 716 R HA -0.117 4.223 4.340 0.000 0.000 0.235 716 R C 2.018 178.288 176.300 -0.051 0.000 1.127 716 R CA 1.741 57.863 56.100 0.037 0.000 0.968 716 R CB -1.136 29.195 30.300 0.051 0.000 0.861 716 R HN 0.290 nan 8.270 nan 0.000 0.440 717 T N 2.018 116.550 114.554 -0.036 0.000 2.867 717 T HA 0.001 4.351 4.350 0.000 0.000 0.268 717 T C 1.902 176.555 174.700 -0.077 0.000 1.057 717 T CA 0.839 62.915 62.100 -0.039 0.000 1.136 717 T CB -0.043 68.821 68.868 -0.007 0.000 0.874 717 T HN 0.147 nan 8.240 nan 0.000 0.466 718 L N 0.289 121.421 121.223 -0.151 0.000 2.418 718 L HA 0.213 4.553 4.340 0.000 0.000 0.218 718 L C 1.815 178.482 176.870 -0.338 0.000 1.125 718 L CA 0.320 55.042 54.840 -0.196 0.000 0.835 718 L CB -0.614 41.307 42.059 -0.231 0.000 0.953 718 L HN 0.426 nan 8.230 nan 0.000 0.454 719 G N 0.463 109.054 108.800 -0.347 0.000 2.323 719 G HA2 -0.331 3.630 3.960 0.000 0.000 0.292 719 G HA3 -0.331 3.630 3.960 0.000 0.000 0.292 719 G C 0.113 174.789 174.900 -0.374 0.000 1.040 719 G CA 0.295 45.219 45.100 -0.292 0.000 0.942 719 G HN 0.398 nan 8.290 nan 0.000 0.506 720 C N 1.261 120.237 119.300 -0.540 0.000 2.325 720 C HA 0.648 5.108 4.460 0.000 0.000 0.347 720 C C -1.224 173.653 174.990 -0.188 0.000 1.263 720 C CA -2.341 56.424 59.018 -0.421 0.000 1.806 720 C CB 0.111 27.579 27.740 -0.454 0.000 2.405 720 C HN 0.456 nan 8.230 nan 0.000 0.537 721 P HA 0.144 nan 4.420 nan 0.000 0.265 721 P C -1.966 175.352 177.300 0.030 0.000 1.193 721 P CA -0.671 62.412 63.100 -0.028 0.000 0.765 721 P CB 0.248 31.922 31.700 -0.042 0.000 0.823 722 P HA -0.184 nan 4.420 nan 0.000 0.216 722 P C 1.506 178.840 177.300 0.056 0.000 1.154 722 P CA 1.820 64.961 63.100 0.070 0.000 0.865 722 P CB -0.288 31.416 31.700 0.008 0.000 0.789 723 M N -1.114 118.497 119.600 0.017 0.000 2.446 723 M HA -0.139 4.341 4.480 0.000 0.000 0.263 723 M C 1.231 177.518 176.300 -0.023 0.000 1.066 723 M CA 1.409 56.704 55.300 -0.009 0.000 1.087 723 M CB -0.291 32.296 32.600 -0.021 0.000 1.406 723 M HN -0.022 nan 8.290 nan 0.000 0.459 724 E N -0.243 119.947 120.200 -0.017 0.000 2.472 724 E HA 0.092 4.442 4.350 0.000 0.000 0.196 724 E C 0.065 176.653 176.600 -0.019 0.000 1.033 724 E CA -0.025 56.358 56.400 -0.029 0.000 0.886 724 E CB 0.310 29.981 29.700 -0.049 0.000 0.944 724 E HN 0.270 nan 8.360 nan 0.000 0.492 725 L N 1.761 122.992 121.223 0.014 0.000 2.416 725 L HA 0.076 4.416 4.340 0.000 0.000 0.272 725 L C 0.928 177.794 176.870 -0.007 0.000 1.161 725 L CA 0.480 55.346 54.840 0.043 0.000 0.845 725 L CB 0.478 42.620 42.059 0.139 0.000 1.119 725 L HN -0.182 nan 8.230 nan 0.000 0.464 726 R N 3.156 123.653 120.500 -0.005 0.000 2.544 726 R HA 0.431 4.771 4.340 0.000 0.000 0.303 726 R C -0.100 176.185 176.300 -0.024 0.000 0.939 726 R CA 0.338 56.408 56.100 -0.050 0.000 1.102 726 R CB 0.975 31.260 30.300 -0.025 0.000 1.440 726 R HN 0.772 nan 8.270 nan 0.000 0.532 727 G N 0.575 109.394 108.800 0.032 0.000 2.667 727 G HA2 0.478 4.438 3.960 0.000 0.000 0.294 727 G HA3 0.478 4.438 3.960 0.000 0.000 0.294 727 G C -2.166 172.807 174.900 0.123 0.000 1.467 727 G CA -0.326 44.820 45.100 0.077 0.000 0.852 727 G HN -0.050 nan 8.290 nan 0.000 0.521 728 L N 0.669 121.993 121.223 0.170 0.000 2.513 728 L HA 0.858 5.198 4.340 0.000 0.000 0.261 728 L C -0.960 176.059 176.870 0.247 0.000 0.945 728 L CA -0.668 54.301 54.840 0.215 0.000 0.848 728 L CB 1.626 43.827 42.059 0.237 0.000 1.334 728 L HN 1.169 nan 8.230 nan 0.000 0.407 729 A N 5.589 128.535 122.820 0.209 0.000 2.355 729 A HA 0.821 5.142 4.320 0.000 0.000 0.317 729 A C -1.432 176.245 177.584 0.156 0.000 1.094 729 A CA -0.540 51.607 52.037 0.183 0.000 0.764 729 A CB 1.465 20.557 19.000 0.153 0.000 1.230 729 A HN 0.642 nan 8.150 nan 0.000 0.448 730 L N 2.319 123.613 121.223 0.118 0.000 2.325 730 L HA 0.475 4.816 4.340 0.000 0.000 0.281 730 L C -0.367 176.500 176.870 -0.006 0.000 1.004 730 L CA -0.310 54.574 54.840 0.073 0.000 0.823 730 L CB 1.665 43.746 42.059 0.037 0.000 1.236 730 L HN 0.791 nan 8.230 nan 0.000 0.415 731 Q N 3.305 123.143 119.800 0.063 0.000 2.353 731 Q HA 0.539 4.879 4.340 0.000 0.000 0.268 731 Q C -1.457 174.725 176.000 0.303 0.000 1.045 731 Q CA -0.786 55.059 55.803 0.070 0.000 0.811 731 Q CB 2.863 31.663 28.738 0.104 0.000 1.305 731 Q HN 0.337 nan 8.270 nan 0.000 0.447 732 F N 2.352 122.336 119.950 0.057 0.000 2.291 732 F HA 0.293 4.820 4.527 0.000 0.000 0.368 732 F C 0.357 176.180 175.800 0.038 0.000 1.085 732 F CA -1.362 56.663 58.000 0.042 0.000 1.165 732 F CB 0.040 39.064 39.000 0.039 0.000 1.429 732 F HN 0.337 nan 8.300 nan 0.000 0.503 733 N N 1.501 120.326 118.700 0.209 0.000 2.399 733 N HA 0.287 5.027 4.740 0.000 0.000 0.250 733 N C 0.345 175.915 175.510 0.099 0.000 1.272 733 N CA -0.030 53.094 53.050 0.124 0.000 0.928 733 N CB 0.390 38.934 38.487 0.095 0.000 1.158 733 N HN 0.564 nan 8.380 nan 0.000 0.463 734 K N 0.340 120.783 120.400 0.072 0.000 5.778 734 K HA -0.150 4.170 4.320 0.000 0.000 0.585 734 K C -0.993 175.637 176.600 0.049 0.000 1.547 734 K CA 0.768 57.086 56.287 0.051 0.000 1.421 734 K CB -2.251 30.270 32.500 0.034 0.000 1.834 734 K HN 0.530 nan 8.250 nan 0.000 0.313 735 L N 1.485 122.736 121.223 0.048 0.000 2.346 735 L HA 0.794 5.134 4.340 0.000 0.000 0.276 735 L C 0.207 177.092 176.870 0.024 0.000 1.006 735 L CA -1.636 53.230 54.840 0.043 0.000 0.817 735 L CB 2.298 44.395 42.059 0.063 0.000 1.272 735 L HN 0.478 nan 8.230 nan 0.000 0.421 736 V N 0.976 120.896 119.914 0.011 0.000 2.555 736 V HA 0.249 4.369 4.120 0.000 0.000 0.302 736 V C -0.359 175.740 176.094 0.009 0.000 1.038 736 V CA -0.729 61.575 62.300 0.007 0.000 0.887 736 V CB 2.025 33.845 31.823 -0.004 0.000 0.991 736 V HN 0.673 nan 8.190 nan 0.000 0.434 737 D N 1.940 122.347 120.400 0.011 0.000 2.378 737 D HA 0.446 5.086 4.640 0.000 0.000 0.238 737 D C 0.179 176.484 176.300 0.008 0.000 1.180 737 D CA 1.190 55.197 54.000 0.012 0.000 0.895 737 D CB 0.841 41.649 40.800 0.014 0.000 1.192 737 D HN 0.465 nan 8.370 nan 0.000 0.438 738 V N 0.000 119.920 119.914 0.010 0.000 2.409 738 V HA 0.000 4.120 4.120 0.000 0.000 0.244 738 V CA 0.000 62.305 62.300 0.008 0.000 1.235 738 V CB 0.000 31.828 31.823 0.008 0.000 1.184 738 V HN 0.000 nan 8.190 nan 0.000 0.556