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 2p15_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXT LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LSDLLLEMLD AHRLH 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.881 176.870 0.018 0.000 1.165 306 L CA 0.000 54.853 54.840 0.022 0.000 0.813 306 L CB 0.000 42.074 42.059 0.025 0.000 0.961 307 A N 3.764 126.602 122.820 0.031 0.000 2.019 307 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 307 A C 1.492 179.071 177.584 -0.009 0.000 1.164 307 A CA 1.847 53.887 52.037 0.006 0.000 0.644 307 A CB -0.554 18.447 19.000 0.003 0.000 0.805 307 A HN 0.694 nan 8.150 nan 0.000 0.449 308 L N 0.254 121.479 121.223 0.004 0.000 2.291 308 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 308 L C 2.393 179.257 176.870 -0.011 0.000 1.120 308 L CA 1.329 56.164 54.840 -0.007 0.000 0.799 308 L CB -0.311 41.753 42.059 0.009 0.000 0.925 308 L HN 0.563 nan 8.230 nan 0.000 0.446 309 S N -1.016 114.679 115.700 -0.007 0.000 2.535 309 S HA 0.187 4.657 4.470 -0.000 0.000 0.214 309 S C 0.751 175.339 174.600 -0.020 0.000 0.980 309 S CA -0.438 57.754 58.200 -0.012 0.000 0.907 309 S CB -0.316 62.880 63.200 -0.007 0.000 0.790 309 S HN 0.180 nan 8.310 nan 0.000 0.510 310 L N 3.604 124.813 121.223 -0.023 0.000 2.490 310 L HA 0.188 4.528 4.340 -0.000 0.000 0.274 310 L C 1.290 178.131 176.870 -0.048 0.000 1.201 310 L CA -0.266 54.555 54.840 -0.032 0.000 0.869 310 L CB 0.105 42.146 42.059 -0.031 0.000 1.123 310 L HN 0.308 nan 8.230 nan 0.000 0.484 311 T N -0.084 114.435 114.554 -0.058 0.000 2.766 311 T HA 0.277 4.627 4.350 -0.000 0.000 0.295 311 T C 1.249 175.879 174.700 -0.118 0.000 1.024 311 T CA -0.161 61.883 62.100 -0.094 0.000 1.018 311 T CB 1.304 70.114 68.868 -0.097 0.000 1.002 311 T HN 0.649 nan 8.240 nan 0.000 0.532 312 A N 0.909 123.604 122.820 -0.208 0.000 1.883 312 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 312 A C 2.095 179.610 177.584 -0.115 0.000 1.186 312 A CA 1.796 53.706 52.037 -0.211 0.000 0.624 312 A CB -1.097 17.617 19.000 -0.475 0.000 0.822 312 A HN 0.916 nan 8.150 nan 0.000 0.444 313 D N -0.551 119.775 120.400 -0.122 0.000 2.144 313 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 313 D C 2.170 178.463 176.300 -0.012 0.000 0.984 313 D CA 1.364 55.356 54.000 -0.013 0.000 0.834 313 D CB -0.344 40.465 40.800 0.014 0.000 0.955 313 D HN 0.639 nan 8.370 nan 0.000 0.465 314 Q N -0.510 119.272 119.800 -0.031 0.000 2.172 314 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 314 Q C 2.049 178.038 176.000 -0.019 0.000 0.964 314 Q CA 0.738 56.529 55.803 -0.020 0.000 0.855 314 Q CB -0.049 28.674 28.738 -0.025 0.000 0.918 314 Q HN 0.182 nan 8.270 nan 0.000 0.444 315 M N 0.105 119.688 119.600 -0.029 0.000 2.099 315 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 315 M C 1.876 178.167 176.300 -0.015 0.000 1.067 315 M CA 1.480 56.763 55.300 -0.027 0.000 1.124 315 M CB -0.284 32.294 32.600 -0.036 0.000 1.353 315 M HN -0.027 nan 8.290 nan 0.000 0.410 316 V N -0.202 119.709 119.914 -0.005 0.000 2.295 316 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 316 V C 2.380 178.481 176.094 0.012 0.000 1.049 316 V CA 2.124 64.427 62.300 0.006 0.000 1.024 316 V CB -1.078 30.759 31.823 0.023 0.000 0.648 316 V HN 0.582 nan 8.190 nan 0.000 0.447 317 S N 0.128 115.836 115.700 0.014 0.000 2.359 317 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 317 S C 2.214 176.825 174.600 0.019 0.000 1.035 317 S CA 1.565 59.776 58.200 0.019 0.000 1.018 317 S CB -0.567 62.643 63.200 0.016 0.000 0.876 317 S HN 0.672 nan 8.310 nan 0.000 0.448 318 A N 1.453 124.277 122.820 0.008 0.000 1.883 318 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 318 A C 2.149 179.741 177.584 0.013 0.000 1.186 318 A CA 1.328 53.367 52.037 0.003 0.000 0.624 318 A CB -0.789 18.202 19.000 -0.014 0.000 0.822 318 A HN 0.460 nan 8.150 nan 0.000 0.444 319 L N -0.722 120.509 121.223 0.013 0.000 2.056 319 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 319 L C 2.603 179.523 176.870 0.083 0.000 1.078 319 L CA 0.961 55.828 54.840 0.046 0.000 0.749 319 L CB -0.606 41.466 42.059 0.022 0.000 0.901 319 L HN 0.365 nan 8.230 nan 0.000 0.433 320 L N -0.223 121.032 121.223 0.053 0.000 2.017 320 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 320 L C 2.279 179.196 176.870 0.078 0.000 1.073 320 L CA 1.430 56.307 54.840 0.061 0.000 0.745 320 L CB -0.556 41.532 42.059 0.047 0.000 0.894 320 L HN 0.303 nan 8.230 nan 0.000 0.432 321 D N -0.046 120.395 120.400 0.068 0.000 2.264 321 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 321 D C 1.968 178.326 176.300 0.096 0.000 0.966 321 D CA 1.046 55.089 54.000 0.071 0.000 0.864 321 D CB 0.241 41.072 40.800 0.051 0.000 0.933 321 D HN 0.250 nan 8.370 nan 0.000 0.499 322 A N 0.103 122.995 122.820 0.121 0.000 2.167 322 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 322 A C 0.960 178.737 177.584 0.321 0.000 1.151 322 A CA 0.155 52.303 52.037 0.185 0.000 0.735 322 A CB -0.197 18.881 19.000 0.129 0.000 0.802 322 A HN 0.043 nan 8.150 nan 0.000 0.467 323 E N 1.628 121.965 120.200 0.228 0.000 2.465 323 E HA 0.113 4.463 4.350 -0.000 0.000 0.260 323 E C -2.095 174.578 176.600 0.122 0.000 0.980 323 E CA -1.096 55.397 56.400 0.155 0.000 0.927 323 E CB 0.362 30.123 29.700 0.102 0.000 0.934 323 E HN 0.370 nan 8.360 nan 0.000 0.459 324 P HA 0.245 nan 4.420 nan 0.000 0.274 324 P C -2.402 174.891 177.300 -0.012 0.000 1.246 324 P CA -1.188 61.942 63.100 0.051 0.000 0.795 324 P CB -0.306 31.404 31.700 0.016 0.000 1.006 325 P HA 0.288 nan 4.420 nan 0.000 0.274 325 P C -0.169 177.063 177.300 -0.114 0.000 1.237 325 P CA -0.148 62.893 63.100 -0.100 0.000 0.793 325 P CB 0.654 32.259 31.700 -0.159 0.000 0.977 326 I N 1.684 122.214 120.570 -0.066 0.000 2.352 326 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 326 I C 0.652 176.712 176.117 -0.096 0.000 1.036 326 I CA -0.425 60.822 61.300 -0.089 0.000 1.336 326 I CB 0.201 38.141 38.000 -0.100 0.000 1.407 326 I HN 0.092 nan 8.210 nan 0.000 0.497 327 L N 6.366 127.535 121.223 -0.089 0.000 2.375 327 L HA 0.435 4.774 4.340 -0.000 0.000 0.268 327 L C -0.702 176.155 176.870 -0.021 0.000 1.058 327 L CA -0.805 54.038 54.840 0.004 0.000 0.803 327 L CB 0.969 43.044 42.059 0.026 0.000 1.212 327 L HN 0.370 nan 8.230 nan 0.000 0.451 328 Y N -0.379 119.943 120.300 0.037 0.000 2.403 328 Y HA 0.274 4.824 4.550 -0.000 0.000 0.323 328 Y C 0.818 176.763 175.900 0.075 0.000 1.226 328 Y CA -0.461 57.672 58.100 0.056 0.000 1.235 328 Y CB 1.801 40.295 38.460 0.056 0.000 1.248 328 Y HN 0.600 nan 8.280 nan 0.000 0.489 329 S N 0.281 116.126 115.700 0.242 0.000 2.669 329 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 329 S C 0.084 174.815 174.600 0.217 0.000 1.225 329 S CA -0.812 57.508 58.200 0.200 0.000 0.991 329 S CB 0.873 64.183 63.200 0.184 0.000 0.987 329 S HN 0.605 nan 8.310 nan 0.000 0.552 330 E N 0.486 120.793 120.200 0.177 0.000 2.311 330 E HA 0.104 4.454 4.350 -0.000 0.000 0.198 330 E C -0.623 176.073 176.600 0.159 0.000 1.115 330 E CA -0.248 56.236 56.400 0.139 0.000 1.140 330 E CB -0.688 29.069 29.700 0.095 0.000 1.204 330 E HN 0.725 nan 8.360 nan 0.000 0.446 331 Y N 1.931 122.289 120.300 0.096 0.000 2.717 331 Y HA -0.066 4.484 4.550 -0.000 0.000 0.330 331 Y C 0.084 176.004 175.900 0.033 0.000 1.217 331 Y CA 0.108 58.264 58.100 0.093 0.000 1.506 331 Y CB 0.503 39.041 38.460 0.131 0.000 1.268 331 Y HN -0.140 nan 8.280 nan 0.000 0.561 332 D N 8.988 129.045 120.400 -0.572 0.000 2.461 332 D HA 0.241 4.881 4.640 -0.000 0.000 0.240 332 D C -2.096 173.659 176.300 -0.908 0.000 1.094 332 D CA -2.489 51.165 54.000 -0.577 0.000 0.868 332 D CB 1.338 41.978 40.800 -0.267 0.000 1.062 332 D HN 0.394 nan 8.370 nan 0.000 0.530 333 P HA -0.017 nan 4.420 nan 0.000 0.249 333 P C 0.973 178.082 177.300 -0.317 0.000 1.241 333 P CA 0.377 63.078 63.100 -0.664 0.000 0.781 333 P CB -0.060 31.420 31.700 -0.366 0.000 1.088 334 T N -3.738 110.647 114.554 -0.281 0.000 3.023 334 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 334 T C 1.052 175.664 174.700 -0.147 0.000 1.093 334 T CA 0.421 62.419 62.100 -0.169 0.000 1.129 334 T CB -0.478 68.309 68.868 -0.134 0.000 0.899 334 T HN 0.167 nan 8.240 nan 0.000 0.491 335 R N 1.098 121.485 120.500 -0.189 0.000 2.795 335 R HA 0.798 5.138 4.340 -0.000 0.000 0.275 335 R C -3.280 172.906 176.300 -0.190 0.000 0.981 335 R CA -2.032 53.980 56.100 -0.146 0.000 0.917 335 R CB -0.682 29.549 30.300 -0.115 0.000 1.202 335 R HN 0.301 nan 8.270 nan 0.000 0.469 336 P HA 0.427 nan 4.420 nan 0.000 0.274 336 P C -0.741 176.503 177.300 -0.093 0.000 1.246 336 P CA -0.536 62.499 63.100 -0.108 0.000 0.795 336 P CB 0.217 31.911 31.700 -0.010 0.000 1.006 337 F N 0.016 120.007 119.950 0.067 0.000 2.450 337 F HA 0.269 4.796 4.527 -0.000 0.000 0.339 337 F C 1.493 177.312 175.800 0.032 0.000 1.146 337 F CA 0.391 58.426 58.000 0.058 0.000 1.267 337 F CB 0.620 39.653 39.000 0.054 0.000 1.178 337 F HN 0.285 nan 8.300 nan 0.000 0.585 338 S N 0.215 116.066 115.700 0.252 0.000 2.715 338 S HA 0.282 4.751 4.470 -0.000 0.000 0.307 338 S C 0.702 175.368 174.600 0.110 0.000 1.119 338 S CA -0.784 57.500 58.200 0.140 0.000 0.937 338 S CB 1.631 64.885 63.200 0.090 0.000 1.150 338 S HN 0.768 nan 8.310 nan 0.000 0.521 339 E N 0.657 120.895 120.200 0.063 0.000 2.097 339 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 339 E C 1.996 178.620 176.600 0.040 0.000 1.000 339 E CA 1.619 58.043 56.400 0.039 0.000 0.804 339 E CB -0.566 29.152 29.700 0.030 0.000 0.740 339 E HN 0.764 nan 8.360 nan 0.000 0.454 340 A N 0.724 123.571 122.820 0.045 0.000 1.898 340 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 340 A C 2.373 179.992 177.584 0.058 0.000 1.181 340 A CA 2.049 54.109 52.037 0.039 0.000 0.620 340 A CB -0.814 18.204 19.000 0.031 0.000 0.819 340 A HN 0.469 nan 8.150 nan 0.000 0.442 341 S N -0.546 115.211 115.700 0.094 0.000 2.368 341 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 341 S C 2.126 176.825 174.600 0.164 0.000 1.029 341 S CA 1.696 59.978 58.200 0.136 0.000 0.988 341 S CB -0.566 62.736 63.200 0.171 0.000 0.838 341 S HN 0.548 nan 8.310 nan 0.000 0.462 342 M N 0.369 120.052 119.600 0.138 0.000 2.117 342 M HA -0.005 4.474 4.480 -0.000 0.000 0.262 342 M C 2.087 178.354 176.300 -0.054 0.000 1.065 342 M CA 1.580 56.868 55.300 -0.019 0.000 1.114 342 M CB -0.233 32.233 32.600 -0.223 0.000 1.361 342 M HN 0.244 nan 8.290 nan 0.000 0.408 343 M N 0.010 119.601 119.600 -0.015 0.000 2.159 343 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 343 M C 2.289 178.593 176.300 0.007 0.000 1.063 343 M CA 1.666 56.962 55.300 -0.005 0.000 1.110 343 M CB -1.984 30.629 32.600 0.022 0.000 1.374 343 M HN 0.504 nan 8.290 nan 0.000 0.411 344 G N 0.209 109.027 108.800 0.029 0.000 2.421 344 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.216 344 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.216 344 G C 1.706 176.631 174.900 0.043 0.000 1.171 344 G CA 0.437 45.560 45.100 0.038 0.000 0.775 344 G HN 0.384 nan 8.290 nan 0.000 0.543 345 L N -0.128 121.128 121.223 0.055 0.000 2.017 345 L HA -0.031 4.308 4.340 -0.000 0.000 0.208 345 L C 2.950 179.822 176.870 0.004 0.000 1.073 345 L CA 0.761 55.638 54.840 0.062 0.000 0.745 345 L CB -0.403 41.724 42.059 0.112 0.000 0.894 345 L HN 0.207 nan 8.230 nan 0.000 0.432 346 L N -0.658 120.522 121.223 -0.073 0.000 2.093 346 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 346 L C 2.743 179.611 176.870 -0.003 0.000 1.085 346 L CA 1.778 56.547 54.840 -0.119 0.000 0.755 346 L CB -0.869 41.033 42.059 -0.261 0.000 0.904 346 L HN 0.455 nan 8.230 nan 0.000 0.435 347 T N -3.958 110.608 114.554 0.021 0.000 3.014 347 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 347 T C 1.760 176.493 174.700 0.054 0.000 1.078 347 T CA 0.788 62.921 62.100 0.055 0.000 1.135 347 T CB -0.369 68.531 68.868 0.052 0.000 0.895 347 T HN 0.236 nan 8.240 nan 0.000 0.480 348 N N 1.337 120.066 118.700 0.048 0.000 2.120 348 N HA -0.094 4.645 4.740 -0.000 0.000 0.188 348 N C 1.928 177.480 175.510 0.071 0.000 1.024 348 N CA 1.299 54.382 53.050 0.055 0.000 0.852 348 N CB -0.415 38.106 38.487 0.057 0.000 1.003 348 N HN 0.372 nan 8.380 nan 0.000 0.424 349 L N 1.448 122.717 121.223 0.076 0.000 1.994 349 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 349 L C 2.451 179.386 176.870 0.108 0.000 1.071 349 L CA 2.121 57.017 54.840 0.095 0.000 0.745 349 L CB -1.176 40.939 42.059 0.093 0.000 0.892 349 L HN 0.205 nan 8.230 nan 0.000 0.431 350 A N -0.713 122.177 122.820 0.115 0.000 1.908 350 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 350 A C 2.082 179.733 177.584 0.112 0.000 1.181 350 A CA 2.082 54.208 52.037 0.148 0.000 0.627 350 A CB -1.184 17.936 19.000 0.200 0.000 0.818 350 A HN 0.649 nan 8.150 nan 0.000 0.445 351 D N -1.011 119.432 120.400 0.070 0.000 2.104 351 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 351 D C 2.173 178.508 176.300 0.059 0.000 0.994 351 D CA 1.531 55.550 54.000 0.032 0.000 0.830 351 D CB -0.105 40.705 40.800 0.018 0.000 0.959 351 D HN 0.425 nan 8.370 nan 0.000 0.452 352 R N -0.009 120.545 120.500 0.091 0.000 2.096 352 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 352 R C 2.372 178.798 176.300 0.210 0.000 1.127 352 R CA 1.340 57.520 56.100 0.134 0.000 0.968 352 R CB -0.177 30.209 30.300 0.144 0.000 0.861 352 R HN 0.405 nan 8.270 nan 0.000 0.440 353 E N 0.615 120.923 120.200 0.179 0.000 2.153 353 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 353 E C 2.032 178.743 176.600 0.186 0.000 0.988 353 E CA 0.865 57.381 56.400 0.193 0.000 0.811 353 E CB -0.071 29.710 29.700 0.135 0.000 0.746 353 E HN 0.313 nan 8.360 nan 0.000 0.466 354 L N 0.540 121.841 121.223 0.130 0.000 2.042 354 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 354 L C 2.473 179.394 176.870 0.084 0.000 1.076 354 L CA 0.849 55.746 54.840 0.096 0.000 0.749 354 L CB -0.510 41.553 42.059 0.006 0.000 0.893 354 L HN 0.069 nan 8.230 nan 0.000 0.432 355 V N -0.921 119.021 119.914 0.047 0.000 2.332 355 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 355 V C 2.441 178.509 176.094 -0.043 0.000 1.055 355 V CA 1.744 64.027 62.300 -0.028 0.000 1.038 355 V CB -0.907 30.851 31.823 -0.108 0.000 0.651 355 V HN 0.484 nan 8.190 nan 0.000 0.450 356 H N -1.094 118.026 119.070 0.083 0.000 2.428 356 H HA -0.026 4.529 4.556 -0.000 0.000 0.296 356 H C 2.232 177.649 175.328 0.149 0.000 1.062 356 H CA 1.798 57.907 56.048 0.102 0.000 1.350 356 H CB -0.023 29.789 29.762 0.083 0.000 1.403 356 H HN 0.397 nan 8.280 nan 0.000 0.533 357 M N 0.553 120.304 119.600 0.252 0.000 2.175 357 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 357 M C 1.955 178.443 176.300 0.314 0.000 1.063 357 M CA 1.288 56.760 55.300 0.286 0.000 1.119 357 M CB -0.034 32.694 32.600 0.212 0.000 1.377 357 M HN 0.104 nan 8.290 nan 0.000 0.415 358 I N 0.539 121.219 120.570 0.184 0.000 2.226 358 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 358 I C 1.972 178.149 176.117 0.099 0.000 1.100 358 I CA 1.184 62.558 61.300 0.123 0.000 1.374 358 I CB -0.649 37.404 38.000 0.088 0.000 1.057 358 I HN 0.404 nan 8.210 nan 0.000 0.413 359 N N -0.160 118.610 118.700 0.116 0.000 2.270 359 N HA -0.208 4.532 4.740 -0.000 0.000 0.181 359 N C 1.629 177.210 175.510 0.120 0.000 1.016 359 N CA 1.201 54.309 53.050 0.098 0.000 0.870 359 N CB -0.210 38.322 38.487 0.076 0.000 0.979 359 N HN 0.496 nan 8.380 nan 0.000 0.431 360 W N 2.505 123.803 121.300 -0.002 0.000 2.355 360 W HA -0.079 4.581 4.660 -0.001 0.000 0.309 360 W C 2.373 178.819 176.519 -0.123 0.000 1.206 360 W CA 1.971 59.294 57.345 -0.036 0.000 1.284 360 W CB -0.395 29.052 29.460 -0.023 0.000 1.145 360 W HN 0.008 nan 8.180 nan 0.000 0.502 361 A N 0.952 123.488 122.820 -0.472 0.000 1.908 361 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 361 A C 1.953 179.053 177.584 -0.806 0.000 1.181 361 A CA 2.121 53.473 52.037 -1.142 0.000 0.627 361 A CB -0.832 17.491 19.000 -1.128 0.000 0.818 361 A HN 0.432 nan 8.150 nan 0.000 0.445 362 K N -0.803 119.433 120.400 -0.273 0.000 2.280 362 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 362 K C 1.803 178.367 176.600 -0.060 0.000 1.047 362 K CA 1.190 57.488 56.287 0.018 0.000 0.942 362 K CB -0.108 32.428 32.500 0.059 0.000 0.739 362 K HN 0.414 nan 8.250 nan 0.000 0.457 363 R N 0.438 120.820 120.500 -0.197 0.000 2.334 363 R HA 0.102 4.442 4.340 -0.000 0.000 0.216 363 R C -0.072 176.079 176.300 -0.249 0.000 0.905 363 R CA -0.093 55.908 56.100 -0.165 0.000 1.064 363 R CB 0.560 30.797 30.300 -0.105 0.000 1.046 363 R HN -0.099 nan 8.270 nan 0.000 0.508 364 V N 4.056 123.711 119.914 -0.432 0.000 2.479 364 V HA 0.092 4.212 4.120 -0.000 0.000 0.281 364 V C -2.066 173.938 176.094 -0.151 0.000 1.031 364 V CA -1.582 60.481 62.300 -0.395 0.000 1.038 364 V CB 0.762 32.188 31.823 -0.662 0.000 0.981 364 V HN -0.018 nan 8.190 nan 0.000 0.478 365 P HA 0.128 nan 4.420 nan 0.000 0.261 365 P C 1.052 178.354 177.300 0.004 0.000 1.173 365 P CA 1.628 64.707 63.100 -0.035 0.000 0.760 365 P CB 0.440 32.115 31.700 -0.042 0.000 0.783 366 G N 2.550 111.392 108.800 0.069 0.000 2.284 366 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.247 366 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.247 366 G C 0.902 175.951 174.900 0.248 0.000 1.012 366 G CA 0.270 45.479 45.100 0.182 0.000 0.618 366 G HN 0.505 nan 8.290 nan 0.000 0.521 367 F N 2.216 122.165 119.950 -0.003 0.000 2.134 367 F HA 0.038 4.564 4.527 -0.001 0.000 0.299 367 F C 2.666 178.465 175.800 -0.002 0.000 1.097 367 F CA 2.785 60.774 58.000 -0.018 0.000 1.264 367 F CB -0.140 38.789 39.000 -0.119 0.000 1.001 367 F HN 0.484 nan 8.300 nan 0.000 0.479 368 V N -2.681 117.267 119.914 0.056 0.000 3.380 368 V HA -0.090 4.030 4.120 -0.000 0.000 0.268 368 V C 1.490 177.518 176.094 -0.109 0.000 1.168 368 V CA 1.575 63.843 62.300 -0.053 0.000 1.156 368 V CB -0.864 30.970 31.823 0.018 0.000 0.785 368 V HN 0.182 nan 8.190 nan 0.000 0.487 369 D N 1.058 121.400 120.400 -0.096 0.000 2.264 369 D HA 0.087 4.726 4.640 -0.000 0.000 0.208 369 D C 1.014 177.169 176.300 -0.240 0.000 0.966 369 D CA 0.645 54.532 54.000 -0.188 0.000 0.864 369 D CB -0.027 40.580 40.800 -0.322 0.000 0.933 369 D HN 0.455 nan 8.370 nan 0.000 0.499 370 L N 1.181 122.269 121.223 -0.226 0.000 2.464 370 L HA 0.101 4.440 4.340 -0.000 0.000 0.264 370 L C 1.304 178.037 176.870 -0.228 0.000 1.199 370 L CA -0.469 54.241 54.840 -0.217 0.000 0.818 370 L CB 0.478 42.386 42.059 -0.253 0.000 1.102 370 L HN -0.023 nan 8.230 nan 0.000 0.473 371 T N -1.230 113.205 114.554 -0.198 0.000 2.855 371 T HA 0.118 4.468 4.350 -0.000 0.000 0.314 371 T C 1.273 175.835 174.700 -0.230 0.000 1.077 371 T CA -0.493 61.484 62.100 -0.206 0.000 1.095 371 T CB 0.642 69.396 68.868 -0.190 0.000 0.987 371 T HN 0.469 nan 8.240 nan 0.000 0.546 372 L N 0.821 121.892 121.223 -0.253 0.000 2.079 372 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 372 L C 2.822 179.604 176.870 -0.146 0.000 1.081 372 L CA 1.747 56.458 54.840 -0.216 0.000 0.752 372 L CB -0.743 41.178 42.059 -0.229 0.000 0.896 372 L HN 0.864 nan 8.230 nan 0.000 0.433 373 H N -0.969 118.036 119.070 -0.109 0.000 2.387 373 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 373 H C 1.770 177.016 175.328 -0.136 0.000 1.099 373 H CA 1.131 57.113 56.048 -0.109 0.000 1.315 373 H CB 0.113 29.795 29.762 -0.133 0.000 1.380 373 H HN 0.330 nan 8.280 nan 0.000 0.513 374 D N 0.373 120.703 120.400 -0.115 0.000 2.149 374 D HA -0.107 4.532 4.640 -0.000 0.000 0.201 374 D C 2.110 178.405 176.300 -0.008 0.000 0.972 374 D CA 0.806 54.682 54.000 -0.206 0.000 0.835 374 D CB -0.136 40.465 40.800 -0.333 0.000 0.966 374 D HN 0.498 nan 8.370 nan 0.000 0.476 375 Q N 0.309 120.027 119.800 -0.137 0.000 2.050 375 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 375 Q C 2.396 178.515 176.000 0.197 0.000 0.980 375 Q CA 0.908 56.612 55.803 -0.166 0.000 0.840 375 Q CB -0.077 28.435 28.738 -0.376 0.000 0.898 375 Q HN 0.125 nan 8.270 nan 0.000 0.424 376 V N 0.507 120.506 119.914 0.143 0.000 2.252 376 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 376 V C 2.183 178.404 176.094 0.212 0.000 1.056 376 V CA 2.423 64.829 62.300 0.176 0.000 1.022 376 V CB -0.702 31.208 31.823 0.145 0.000 0.641 376 V HN 0.447 nan 8.190 nan 0.000 0.445 377 H N -0.150 118.990 119.070 0.116 0.000 2.319 377 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 377 H C 2.049 177.522 175.328 0.242 0.000 1.092 377 H CA 2.189 58.323 56.048 0.143 0.000 1.302 377 H CB -0.291 29.523 29.762 0.087 0.000 1.373 377 H HN 0.331 nan 8.280 nan 0.000 0.497 378 L N -0.420 120.984 121.223 0.302 0.000 2.012 378 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 378 L C 2.639 179.655 176.870 0.243 0.000 1.073 378 L CA 1.239 56.243 54.840 0.275 0.000 0.748 378 L CB -0.483 41.835 42.059 0.431 0.000 0.891 378 L HN 0.303 nan 8.230 nan 0.000 0.431 379 L N -0.604 120.803 121.223 0.307 0.000 2.056 379 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 379 L C 2.583 179.654 176.870 0.336 0.000 1.078 379 L CA 1.208 56.227 54.840 0.298 0.000 0.749 379 L CB -0.417 41.811 42.059 0.281 0.000 0.901 379 L HN 0.272 nan 8.230 nan 0.000 0.433 380 E N -0.774 119.580 120.200 0.257 0.000 2.085 380 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 380 E C 2.310 179.158 176.600 0.414 0.000 0.994 380 E CA 1.684 58.273 56.400 0.315 0.000 0.801 380 E CB -0.168 29.615 29.700 0.139 0.000 0.743 380 E HN 0.555 nan 8.360 nan 0.000 0.453 381 C N 0.190 119.563 119.300 0.122 0.000 2.446 381 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 381 C C 2.671 177.778 174.990 0.196 0.000 1.275 381 C CA 0.933 59.997 59.018 0.077 0.000 1.727 381 C CB -0.623 27.055 27.740 -0.103 0.000 2.010 381 C HN 0.480 nan 8.230 nan 0.000 0.486 382 A N 0.624 123.556 122.820 0.186 0.000 2.238 382 A HA 0.056 4.376 4.320 -0.000 0.000 0.210 382 A C 1.900 179.541 177.584 0.095 0.000 1.179 382 A CA 0.319 52.427 52.037 0.120 0.000 0.827 382 A CB -0.648 18.438 19.000 0.143 0.000 0.856 382 A HN 0.863 nan 8.150 nan 0.000 0.488 383 W N -0.578 120.788 121.300 0.109 0.000 2.338 383 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 383 W C 1.178 177.721 176.519 0.040 0.000 1.212 383 W CA 1.244 58.638 57.345 0.081 0.000 1.264 383 W CB -1.105 28.409 29.460 0.089 0.000 1.142 383 W HN 0.298 nan 8.180 nan 0.000 0.512 384 L N 1.775 122.446 121.223 -0.921 0.000 2.109 384 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 384 L C 2.605 179.256 176.870 -0.365 0.000 1.086 384 L CA 1.991 56.323 54.840 -0.847 0.000 0.760 384 L CB -0.917 40.362 42.059 -1.300 0.000 0.910 384 L HN -0.047 nan 8.230 nan 0.000 0.437 385 E N -0.293 119.739 120.200 -0.280 0.000 2.097 385 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 385 E C 2.223 178.780 176.600 -0.071 0.000 1.000 385 E CA 1.893 58.210 56.400 -0.138 0.000 0.804 385 E CB -0.260 29.394 29.700 -0.076 0.000 0.740 385 E HN 0.562 nan 8.360 nan 0.000 0.454 386 I N 0.869 121.412 120.570 -0.046 0.000 2.252 386 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 386 I C 2.342 178.433 176.117 -0.043 0.000 1.102 386 I CA 0.828 62.097 61.300 -0.052 0.000 1.385 386 I CB -0.183 37.796 38.000 -0.036 0.000 1.064 386 I HN 0.100 nan 8.210 nan 0.000 0.414 387 L N -0.252 120.970 121.223 -0.001 0.000 2.046 387 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 387 L C 2.638 179.505 176.870 -0.006 0.000 1.077 387 L CA 1.507 56.364 54.840 0.027 0.000 0.747 387 L CB -0.440 41.675 42.059 0.094 0.000 0.896 387 L HN 0.287 nan 8.230 nan 0.000 0.432 388 M N -0.805 118.766 119.600 -0.048 0.000 2.132 388 M HA -0.221 4.258 4.480 -0.000 0.000 0.263 388 M C 2.387 178.677 176.300 -0.016 0.000 1.065 388 M CA 1.703 56.959 55.300 -0.073 0.000 1.122 388 M CB -0.245 32.284 32.600 -0.120 0.000 1.365 388 M HN 0.213 nan 8.290 nan 0.000 0.411 389 I N 0.209 120.812 120.570 0.056 0.000 2.286 389 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 389 I C 2.212 178.559 176.117 0.382 0.000 1.115 389 I CA 1.502 62.940 61.300 0.231 0.000 1.392 389 I CB -0.375 37.773 38.000 0.247 0.000 1.065 389 I HN 0.311 nan 8.210 nan 0.000 0.418 390 G N 0.885 109.844 108.800 0.265 0.000 2.421 390 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.216 390 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.216 390 G C 1.554 176.514 174.900 0.101 0.000 1.171 390 G CA 0.780 46.040 45.100 0.267 0.000 0.775 390 G HN 0.375 nan 8.290 nan 0.000 0.543 391 L N 0.851 122.063 121.223 -0.017 0.000 2.012 391 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 391 L C 2.891 179.645 176.870 -0.192 0.000 1.073 391 L CA 1.575 56.304 54.840 -0.185 0.000 0.748 391 L CB -0.610 41.263 42.059 -0.310 0.000 0.891 391 L HN 0.085 nan 8.230 nan 0.000 0.431 392 V N -0.803 119.047 119.914 -0.107 0.000 2.358 392 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 392 V C 2.188 178.304 176.094 0.037 0.000 1.047 392 V CA 2.039 64.268 62.300 -0.117 0.000 1.035 392 V CB -0.942 30.758 31.823 -0.204 0.000 0.658 392 V HN 0.754 nan 8.190 nan 0.000 0.452 393 W N 1.493 122.764 121.300 -0.048 0.000 2.317 393 W HA -0.244 4.416 4.660 -0.000 0.000 0.318 393 W C 2.591 178.969 176.519 -0.235 0.000 1.227 393 W CA 1.953 59.162 57.345 -0.228 0.000 1.269 393 W CB -0.290 28.624 29.460 -0.909 0.000 1.155 393 W HN 0.165 nan 8.180 nan 0.000 0.484 394 R N 0.129 120.420 120.500 -0.348 0.000 2.152 394 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 394 R C 2.199 178.324 176.300 -0.292 0.000 1.117 394 R CA 1.665 57.534 56.100 -0.384 0.000 0.981 394 R CB -0.551 29.610 30.300 -0.232 0.000 0.870 394 R HN 0.056 nan 8.270 nan 0.000 0.451 395 S N 0.563 116.115 115.700 -0.248 0.000 2.562 395 S HA 0.071 4.541 4.470 -0.000 0.000 0.221 395 S C 1.694 176.240 174.600 -0.091 0.000 0.975 395 S CA 0.280 58.383 58.200 -0.162 0.000 0.918 395 S CB 0.092 63.144 63.200 -0.248 0.000 0.772 395 S HN 0.233 nan 8.310 nan 0.000 0.531 396 M N 1.005 120.490 119.600 -0.191 0.000 2.082 396 M HA -0.156 4.324 4.480 -0.000 0.000 0.258 396 M C 1.525 177.719 176.300 -0.175 0.000 1.069 396 M CA 1.500 56.693 55.300 -0.177 0.000 1.102 396 M CB -0.398 32.030 32.600 -0.286 0.000 1.336 396 M HN 0.101 nan 8.290 nan 0.000 0.404 397 E N -0.643 119.408 120.200 -0.248 0.000 2.445 397 E HA 0.004 4.354 4.350 -0.000 0.000 0.189 397 E C -0.637 175.634 176.600 -0.548 0.000 1.069 397 E CA 0.374 56.555 56.400 -0.365 0.000 0.871 397 E CB -0.237 29.207 29.700 -0.427 0.000 0.991 397 E HN 0.445 nan 8.360 nan 0.000 0.481 398 H N -0.959 118.029 119.070 -0.136 0.000 2.348 398 H HA 0.284 4.840 4.556 -0.000 0.000 0.232 398 H C -2.399 172.882 175.328 -0.077 0.000 1.419 398 H CA -2.447 53.541 56.048 -0.100 0.000 1.416 398 H CB 0.388 30.084 29.762 -0.109 0.000 1.510 398 H HN -0.027 nan 8.280 nan 0.000 0.507 399 P HA 0.021 nan 4.420 nan 0.000 0.262 399 P C 1.211 178.527 177.300 0.028 0.000 1.182 399 P CA 1.246 64.343 63.100 -0.005 0.000 0.761 399 P CB 0.757 32.444 31.700 -0.022 0.000 0.795 400 G N 1.643 110.466 108.800 0.038 0.000 2.184 400 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 400 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 400 G C 0.023 175.003 174.900 0.134 0.000 0.975 400 G CA 0.189 45.334 45.100 0.075 0.000 0.642 400 G HN 0.573 nan 8.290 nan 0.000 0.536 401 K N -0.835 119.626 120.400 0.103 0.000 2.444 401 K HA 0.782 5.102 4.320 -0.000 0.000 0.252 401 K C -0.669 175.907 176.600 -0.041 0.000 0.993 401 K CA -0.981 55.374 56.287 0.114 0.000 0.847 401 K CB 2.049 34.591 32.500 0.069 0.000 1.340 401 K HN 0.072 nan 8.250 nan 0.000 0.446 402 L N 2.304 123.452 121.223 -0.124 0.000 2.333 402 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 402 L C -0.669 175.957 176.870 -0.408 0.000 1.004 402 L CA -0.780 53.795 54.840 -0.442 0.000 0.820 402 L CB 1.540 43.079 42.059 -0.867 0.000 1.247 402 L HN 0.424 nan 8.230 nan 0.000 0.416 403 L N 3.072 124.021 121.223 -0.457 0.000 2.397 403 L HA 0.245 4.585 4.340 -0.000 0.000 0.263 403 L C 0.439 177.100 176.870 -0.348 0.000 1.136 403 L CA -0.083 54.528 54.840 -0.381 0.000 1.019 403 L CB 0.041 41.818 42.059 -0.470 0.000 1.352 403 L HN 0.533 nan 8.230 nan 0.000 0.420 404 F N 2.835 122.680 119.950 -0.176 0.000 2.186 404 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 404 F C 1.433 177.155 175.800 -0.130 0.000 1.090 404 F CA 1.028 58.948 58.000 -0.132 0.000 1.307 404 F CB -0.068 38.871 39.000 -0.102 0.000 1.019 404 F HN 0.523 nan 8.300 nan 0.000 0.489 405 A N -1.699 121.130 122.820 0.016 0.000 2.609 405 A HA 0.517 4.837 4.320 -0.000 0.000 0.291 405 A C -2.108 175.363 177.584 -0.188 0.000 1.096 405 A CA -1.097 50.874 52.037 -0.110 0.000 0.684 405 A CB 0.382 19.358 19.000 -0.041 0.000 1.282 405 A HN -0.165 nan 8.150 nan 0.000 0.412 406 P HA -0.128 nan 4.420 nan 0.000 0.218 406 P C 0.714 177.973 177.300 -0.069 0.000 1.148 406 P CA 1.817 64.761 63.100 -0.259 0.000 0.822 406 P CB 0.067 31.508 31.700 -0.431 0.000 0.784 407 N N -1.071 117.644 118.700 0.025 0.000 2.235 407 N HA 0.076 4.816 4.740 -0.000 0.000 0.209 407 N C -0.163 175.383 175.510 0.061 0.000 1.122 407 N CA 0.024 53.169 53.050 0.157 0.000 0.845 407 N CB -0.235 38.466 38.487 0.356 0.000 1.004 407 N HN 0.075 nan 8.380 nan 0.000 0.499 408 L N 0.773 121.990 121.223 -0.010 0.000 2.470 408 L HA 0.458 4.798 4.340 -0.000 0.000 0.256 408 L C -1.741 175.131 176.870 0.004 0.000 1.357 408 L CA -0.704 54.109 54.840 -0.044 0.000 0.902 408 L CB 1.069 43.140 42.059 0.021 0.000 1.121 408 L HN 0.064 nan 8.230 nan 0.000 0.507 409 L N 3.830 125.025 121.223 -0.046 0.000 2.276 409 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 409 L C -1.381 175.502 176.870 0.023 0.000 1.024 409 L CA -0.079 54.733 54.840 -0.047 0.000 0.826 409 L CB 1.150 43.135 42.059 -0.124 0.000 1.211 409 L HN 0.384 nan 8.230 nan 0.000 0.422 410 L N 4.334 125.632 121.223 0.126 0.000 2.329 410 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 410 L C -0.480 176.560 176.870 0.283 0.000 1.014 410 L CA -0.973 53.978 54.840 0.185 0.000 0.814 410 L CB 1.792 44.019 42.059 0.281 0.000 1.257 410 L HN 0.640 nan 8.230 nan 0.000 0.424 411 D N 1.306 121.787 120.400 0.135 0.000 2.432 411 D HA 0.143 4.783 4.640 -0.000 0.000 0.258 411 D C 0.931 177.042 176.300 -0.314 0.000 1.146 411 D CA -0.789 53.251 54.000 0.068 0.000 1.015 411 D CB 0.701 41.503 40.800 0.003 0.000 1.107 411 D HN 0.524 nan 8.370 nan 0.000 0.529 412 R N 0.032 120.161 120.500 -0.617 0.000 2.235 412 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 412 R C 0.380 176.313 176.300 -0.612 0.000 1.059 412 R CA 0.650 56.020 56.100 -1.217 0.000 0.997 412 R CB -0.397 29.391 30.300 -0.853 0.000 0.884 412 R HN 0.270 nan 8.270 nan 0.000 0.462 413 N N 1.134 119.638 118.700 -0.328 0.000 2.376 413 N HA -0.081 4.659 4.740 -0.000 0.000 0.177 413 N C 1.434 176.855 175.510 -0.148 0.000 1.024 413 N CA 0.872 53.807 53.050 -0.191 0.000 0.893 413 N CB -0.015 38.406 38.487 -0.110 0.000 0.980 413 N HN 0.443 nan 8.380 nan 0.000 0.439 414 Q N -0.283 119.427 119.800 -0.150 0.000 2.167 414 Q HA 0.018 4.357 4.340 -0.000 0.000 0.202 414 Q C 1.270 177.175 176.000 -0.158 0.000 0.970 414 Q CA 1.162 56.909 55.803 -0.093 0.000 0.855 414 Q CB -0.007 28.691 28.738 -0.066 0.000 0.911 414 Q HN 0.292 nan 8.270 nan 0.000 0.438 415 G N -0.238 108.444 108.800 -0.197 0.000 3.523 415 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.270 415 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.270 415 G C 0.916 175.746 174.900 -0.116 0.000 1.134 415 G CA -0.250 44.738 45.100 -0.186 0.000 0.825 415 G HN -0.010 nan 8.290 nan 0.000 0.534 416 K N 0.721 121.059 120.400 -0.104 0.000 2.280 416 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 416 K C 2.403 178.984 176.600 -0.031 0.000 1.047 416 K CA 1.301 57.544 56.287 -0.073 0.000 0.942 416 K CB -0.837 31.620 32.500 -0.071 0.000 0.739 416 K HN 0.469 nan 8.250 nan 0.000 0.457 417 C N -1.510 117.780 119.300 -0.018 0.000 2.419 417 C HA 0.091 4.551 4.460 -0.000 0.000 0.281 417 C C 0.992 175.990 174.990 0.013 0.000 1.336 417 C CA -0.716 58.306 59.018 0.007 0.000 1.770 417 C CB -1.095 26.662 27.740 0.028 0.000 1.929 417 C HN -0.022 nan 8.230 nan 0.000 0.509 418 V N 2.781 122.699 119.914 0.006 0.000 2.415 418 V HA 0.149 4.269 4.120 -0.000 0.000 0.267 418 V C 0.468 176.610 176.094 0.081 0.000 1.042 418 V CA 0.246 62.573 62.300 0.045 0.000 1.000 418 V CB 0.126 31.975 31.823 0.043 0.000 1.015 418 V HN 0.526 nan 8.190 nan 0.000 0.478 419 E N 3.916 124.171 120.200 0.092 0.000 2.415 419 E HA 0.313 4.663 4.350 -0.000 0.000 0.263 419 E C 1.296 178.014 176.600 0.196 0.000 0.995 419 E CA 0.865 57.323 56.400 0.096 0.000 0.915 419 E CB 0.394 30.128 29.700 0.056 0.000 0.951 419 E HN 0.992 nan 8.360 nan 0.000 0.449 420 G N 4.320 113.205 108.800 0.143 0.000 2.179 420 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 420 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 420 G C 0.697 175.639 174.900 0.069 0.000 0.977 420 G CA 0.513 45.719 45.100 0.178 0.000 0.641 420 G HN 0.597 nan 8.290 nan 0.000 0.533 421 M N 0.458 120.055 119.600 -0.005 0.000 2.254 421 M HA 0.140 4.620 4.480 -0.000 0.000 0.265 421 M C 2.286 178.568 176.300 -0.031 0.000 1.066 421 M CA 2.268 57.481 55.300 -0.146 0.000 1.123 421 M CB -0.554 32.005 32.600 -0.067 0.000 1.388 421 M HN 0.388 nan 8.290 nan 0.000 0.425 422 V N 1.558 121.473 119.914 0.001 0.000 2.427 422 V HA -0.248 3.871 4.120 -0.000 0.000 0.248 422 V C 1.803 177.936 176.094 0.064 0.000 1.051 422 V CA 2.193 64.505 62.300 0.021 0.000 1.048 422 V CB -0.431 31.375 31.823 -0.028 0.000 0.666 422 V HN 0.531 nan 8.190 nan 0.000 0.456 423 E N 0.345 120.570 120.200 0.041 0.000 2.058 423 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 423 E C 1.926 178.558 176.600 0.054 0.000 0.997 423 E CA 2.066 58.496 56.400 0.050 0.000 0.801 423 E CB -0.331 29.394 29.700 0.042 0.000 0.746 423 E HN 0.664 nan 8.360 nan 0.000 0.450 424 I N -0.210 120.371 120.570 0.018 0.000 2.286 424 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 424 I C 2.029 178.158 176.117 0.021 0.000 1.104 424 I CA 0.719 62.009 61.300 -0.018 0.000 1.397 424 I CB -0.162 37.780 38.000 -0.097 0.000 1.072 424 I HN 0.046 nan 8.210 nan 0.000 0.417 425 F N 2.016 121.932 119.950 -0.057 0.000 2.095 425 F HA -0.321 4.206 4.527 -0.000 0.000 0.298 425 F C 2.235 178.016 175.800 -0.032 0.000 1.104 425 F CA 1.915 59.895 58.000 -0.034 0.000 1.232 425 F CB -0.163 38.821 39.000 -0.027 0.000 0.987 425 F HN 0.098 nan 8.300 nan 0.000 0.475 426 D N 0.084 120.655 120.400 0.285 0.000 2.133 426 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 426 D C 2.323 178.680 176.300 0.095 0.000 0.997 426 D CA 1.828 55.933 54.000 0.175 0.000 0.840 426 D CB -0.415 40.453 40.800 0.114 0.000 0.947 426 D HN 0.355 nan 8.370 nan 0.000 0.452 427 M N -0.206 119.445 119.600 0.084 0.000 2.132 427 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 427 M C 2.338 178.677 176.300 0.065 0.000 1.065 427 M CA 0.922 56.300 55.300 0.131 0.000 1.122 427 M CB -0.186 32.488 32.600 0.125 0.000 1.365 427 M HN -0.003 nan 8.290 nan 0.000 0.411 428 L N -0.006 121.171 121.223 -0.076 0.000 2.046 428 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 428 L C 2.398 179.148 176.870 -0.200 0.000 1.077 428 L CA 1.126 55.851 54.840 -0.191 0.000 0.747 428 L CB -0.619 41.246 42.059 -0.325 0.000 0.896 428 L HN 0.324 nan 8.230 nan 0.000 0.432 429 L N -0.459 120.663 121.223 -0.168 0.000 2.042 429 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 429 L C 2.843 179.668 176.870 -0.075 0.000 1.076 429 L CA 1.283 56.060 54.840 -0.106 0.000 0.749 429 L CB -0.620 41.457 42.059 0.029 0.000 0.893 429 L HN 0.278 nan 8.230 nan 0.000 0.432 430 A N -0.719 122.076 122.820 -0.042 0.000 1.933 430 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 430 A C 2.301 179.821 177.584 -0.106 0.000 1.175 430 A CA 2.212 54.215 52.037 -0.056 0.000 0.628 430 A CB -0.756 18.216 19.000 -0.045 0.000 0.814 430 A HN 0.415 nan 8.150 nan 0.000 0.444 431 T N -0.841 113.641 114.554 -0.121 0.000 2.812 431 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 431 T C 2.242 176.687 174.700 -0.425 0.000 1.042 431 T CA 1.500 63.446 62.100 -0.258 0.000 1.140 431 T CB -0.334 68.380 68.868 -0.257 0.000 0.870 431 T HN 0.469 nan 8.240 nan 0.000 0.445 432 S N 0.865 116.378 115.700 -0.312 0.000 2.370 432 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 432 S C 2.377 176.927 174.600 -0.084 0.000 1.033 432 S CA 1.520 59.592 58.200 -0.212 0.000 1.011 432 S CB -0.517 62.580 63.200 -0.171 0.000 0.852 432 S HN 0.428 nan 8.310 nan 0.000 0.457 433 S N 0.863 116.515 115.700 -0.079 0.000 2.368 433 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 433 S C 1.900 176.502 174.600 0.003 0.000 1.030 433 S CA 1.421 59.601 58.200 -0.033 0.000 0.999 433 S CB -0.411 62.766 63.200 -0.038 0.000 0.844 433 S HN 0.508 nan 8.310 nan 0.000 0.459 434 R N 1.173 121.664 120.500 -0.014 0.000 2.073 434 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 434 R C 1.749 178.175 176.300 0.210 0.000 1.134 434 R CA 1.594 57.723 56.100 0.049 0.000 0.952 434 R CB -0.999 29.300 30.300 -0.002 0.000 0.850 434 R HN 0.291 nan 8.270 nan 0.000 0.433 435 F N 0.975 120.943 119.950 0.030 0.000 2.126 435 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 435 F C 2.448 178.267 175.800 0.032 0.000 1.096 435 F CA 1.635 59.670 58.000 0.060 0.000 1.255 435 F CB -1.002 38.053 39.000 0.093 0.000 0.997 435 F HN 0.166 nan 8.300 nan 0.000 0.479 436 R N 0.171 120.788 120.500 0.195 0.000 2.070 436 R HA -0.221 4.118 4.340 -0.000 0.000 0.233 436 R C 2.345 178.677 176.300 0.053 0.000 1.137 436 R CA 1.770 57.912 56.100 0.070 0.000 0.945 436 R CB -0.498 29.808 30.300 0.010 0.000 0.845 436 R HN 0.281 nan 8.270 nan 0.000 0.430 437 M N 0.157 119.790 119.600 0.055 0.000 2.108 437 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 437 M C 1.894 178.220 176.300 0.044 0.000 1.066 437 M CA 1.817 57.139 55.300 0.037 0.000 1.107 437 M CB 0.047 32.665 32.600 0.031 0.000 1.356 437 M HN 0.215 nan 8.290 nan 0.000 0.406 438 M N 0.256 119.901 119.600 0.074 0.000 2.630 438 M HA -0.050 4.430 4.480 -0.000 0.000 0.254 438 M C -0.100 176.227 176.300 0.045 0.000 1.092 438 M CA 0.356 55.694 55.300 0.063 0.000 1.087 438 M CB -0.318 32.337 32.600 0.092 0.000 1.453 438 M HN 0.332 nan 8.290 nan 0.000 0.509 439 N N 1.716 120.445 118.700 0.048 0.000 2.738 439 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 439 N C -0.686 174.851 175.510 0.046 0.000 1.047 439 N CA 0.346 53.418 53.050 0.036 0.000 0.707 439 N CB -1.596 36.902 38.487 0.018 0.000 0.937 439 N HN 0.269 nan 8.380 nan 0.000 0.545 440 L N 0.823 122.080 121.223 0.056 0.000 2.540 440 L HA -0.022 4.318 4.340 -0.000 0.000 0.276 440 L C 0.668 177.632 176.870 0.157 0.000 1.212 440 L CA 0.863 55.718 54.840 0.026 0.000 0.893 440 L CB 0.540 42.511 42.059 -0.145 0.000 1.138 440 L HN 0.091 nan 8.230 nan 0.000 0.491 441 Q N 3.472 123.319 119.800 0.079 0.000 2.214 441 Q HA 0.291 4.631 4.340 -0.000 0.000 0.251 441 Q C 1.042 177.051 176.000 0.014 0.000 0.936 441 Q CA 0.328 56.201 55.803 0.116 0.000 0.894 441 Q CB 1.407 30.174 28.738 0.047 0.000 1.252 441 Q HN 0.885 nan 8.270 nan 0.000 0.448 442 G N 1.649 110.493 108.800 0.073 0.000 2.442 442 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 442 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 442 G C 0.961 175.780 174.900 -0.135 0.000 1.141 442 G CA 0.900 45.887 45.100 -0.187 0.000 0.763 442 G HN 0.560 nan 8.290 nan 0.000 0.554 443 E N 0.605 120.776 120.200 -0.048 0.000 2.110 443 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 443 E C 2.409 178.963 176.600 -0.077 0.000 0.988 443 E CA 1.220 57.595 56.400 -0.042 0.000 0.804 443 E CB -0.137 29.560 29.700 -0.006 0.000 0.745 443 E HN 0.613 nan 8.360 nan 0.000 0.458 444 E N -0.330 119.817 120.200 -0.087 0.000 2.072 444 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 444 E C 1.809 178.308 176.600 -0.168 0.000 0.982 444 E CA 0.739 57.075 56.400 -0.105 0.000 0.803 444 E CB -0.207 29.438 29.700 -0.092 0.000 0.755 444 E HN 0.243 nan 8.360 nan 0.000 0.453 445 F N 2.042 121.734 119.950 -0.430 0.000 2.069 445 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 445 F C 2.240 177.814 175.800 -0.377 0.000 1.113 445 F CA 1.679 59.340 58.000 -0.564 0.000 1.214 445 F CB -0.605 37.692 39.000 -1.172 0.000 0.978 445 F HN -0.083 nan 8.300 nan 0.000 0.474 446 V N -1.198 118.377 119.914 -0.564 0.000 2.407 446 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 446 V C 2.397 178.321 176.094 -0.283 0.000 1.055 446 V CA 1.741 63.741 62.300 -0.501 0.000 1.049 446 V CB -1.987 29.718 31.823 -0.197 0.000 0.662 446 V HN 0.556 nan 8.190 nan 0.000 0.455 447 C N 0.396 119.579 119.300 -0.196 0.000 2.413 447 C HA -0.051 4.409 4.460 -0.000 0.000 0.276 447 C C 2.776 177.693 174.990 -0.122 0.000 1.236 447 C CA 1.427 60.375 59.018 -0.116 0.000 1.735 447 C CB -1.300 26.394 27.740 -0.077 0.000 2.031 447 C HN 0.616 nan 8.230 nan 0.000 0.474 448 L N 0.664 121.784 121.223 -0.172 0.000 2.046 448 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 448 L C 2.654 179.446 176.870 -0.131 0.000 1.077 448 L CA 1.687 56.455 54.840 -0.120 0.000 0.747 448 L CB -0.740 41.259 42.059 -0.099 0.000 0.896 448 L HN 0.400 nan 8.230 nan 0.000 0.432 449 K N -0.158 120.061 120.400 -0.303 0.000 2.057 449 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 449 K C 2.238 178.877 176.600 0.065 0.000 1.049 449 K CA 1.609 57.746 56.287 -0.249 0.000 0.931 449 K CB 0.046 32.163 32.500 -0.637 0.000 0.714 449 K HN 0.104 nan 8.250 nan 0.000 0.440 450 S N 0.733 116.494 115.700 0.100 0.000 2.402 450 S HA -0.040 4.429 4.470 -0.000 0.000 0.229 450 S C 1.784 176.409 174.600 0.041 0.000 1.021 450 S CA 0.950 59.224 58.200 0.124 0.000 0.974 450 S CB -0.146 63.067 63.200 0.022 0.000 0.800 450 S HN 0.265 nan 8.310 nan 0.000 0.484 451 I N 1.247 121.825 120.570 0.014 0.000 2.226 451 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 451 I C 1.946 178.086 176.117 0.039 0.000 1.100 451 I CA 1.150 62.458 61.300 0.014 0.000 1.374 451 I CB -0.344 37.663 38.000 0.011 0.000 1.057 451 I HN 0.264 nan 8.210 nan 0.000 0.413 452 I N 0.092 120.694 120.570 0.053 0.000 2.163 452 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 452 I C 2.536 178.709 176.117 0.094 0.000 1.085 452 I CA 1.231 62.572 61.300 0.070 0.000 1.347 452 I CB -0.346 37.687 38.000 0.056 0.000 1.044 452 I HN 0.242 nan 8.210 nan 0.000 0.408 453 L N 0.802 122.105 121.223 0.132 0.000 1.989 453 L HA -0.214 4.125 4.340 -0.000 0.000 0.211 453 L C 2.271 179.204 176.870 0.105 0.000 1.071 453 L CA 1.990 56.914 54.840 0.139 0.000 0.749 453 L CB -0.467 41.650 42.059 0.098 0.000 0.890 453 L HN 0.139 nan 8.230 nan 0.000 0.431 454 L N -0.825 120.428 121.223 0.051 0.000 2.179 454 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 454 L C 2.195 179.011 176.870 -0.090 0.000 1.096 454 L CA 1.280 56.119 54.840 -0.000 0.000 0.779 454 L CB -0.558 41.472 42.059 -0.048 0.000 0.922 454 L HN 0.415 nan 8.230 nan 0.000 0.443 455 N N -0.622 118.052 118.700 -0.044 0.000 2.336 455 N HA -0.098 4.642 4.740 -0.000 0.000 0.177 455 N C 1.892 177.421 175.510 0.031 0.000 1.018 455 N CA 0.972 53.992 53.050 -0.050 0.000 0.878 455 N CB 0.199 38.728 38.487 0.070 0.000 0.997 455 N HN -0.022 nan 8.380 nan 0.000 0.433 456 S N -1.124 114.625 115.700 0.083 0.000 2.370 456 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 456 S C 1.649 176.329 174.600 0.134 0.000 1.033 456 S CA 1.349 59.627 58.200 0.130 0.000 1.011 456 S CB -0.565 62.694 63.200 0.098 0.000 0.852 456 S HN 0.606 nan 8.310 nan 0.000 0.457 457 G N -0.124 108.719 108.800 0.071 0.000 3.126 457 G HA2 0.116 4.076 3.960 -0.000 0.000 0.224 457 G HA3 0.116 4.076 3.960 -0.000 0.000 0.224 457 G C 1.144 176.105 174.900 0.101 0.000 1.142 457 G CA 0.036 45.207 45.100 0.119 0.000 0.759 457 G HN 0.363 nan 8.290 nan 0.000 0.550 458 V N 0.214 119.934 119.914 -0.323 0.000 2.490 458 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 458 V C 2.202 177.915 176.094 -0.635 0.000 1.061 458 V CA 1.513 63.267 62.300 -0.910 0.000 1.064 458 V CB -0.449 30.780 31.823 -0.989 0.000 0.670 458 V HN 0.514 nan 8.190 nan 0.000 0.461 459 Y N 0.866 121.118 120.300 -0.080 0.000 2.457 459 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 459 Y C 2.276 178.229 175.900 0.088 0.000 1.125 459 Y CA 1.216 59.326 58.100 0.016 0.000 1.254 459 Y CB -0.581 37.902 38.460 0.039 0.000 1.012 459 Y HN 0.473 nan 8.280 nan 0.000 0.555 460 T N -2.716 112.020 114.554 0.303 0.000 3.251 460 T HA 0.214 4.563 4.350 -0.000 0.000 0.259 460 T C 0.092 174.941 174.700 0.248 0.000 0.998 460 T CA -0.277 62.008 62.100 0.309 0.000 0.905 460 T CB -0.843 68.251 68.868 0.376 0.000 1.067 460 T HN -0.198 nan 8.240 nan 0.000 0.569 466 L N 1.887 123.112 121.223 0.003 0.000 2.043 466 L HA 0.069 4.409 4.340 -0.000 0.000 0.212 466 L C 2.820 179.694 176.870 0.007 0.000 1.075 466 L CA 3.781 58.624 54.840 0.006 0.000 0.752 466 L CB -2.152 39.907 42.059 0.000 0.000 0.891 466 L HN 0.589 nan 8.230 nan 0.000 0.432 467 K N -0.657 119.741 120.400 -0.003 0.000 2.147 467 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 467 K C 2.638 179.241 176.600 0.004 0.000 1.049 467 K CA 1.729 58.010 56.287 -0.010 0.000 0.936 467 K CB -0.695 31.788 32.500 -0.028 0.000 0.722 467 K HN 0.915 nan 8.250 nan 0.000 0.446 468 S N 1.083 116.790 115.700 0.012 0.000 2.368 468 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 468 S C 1.916 176.579 174.600 0.105 0.000 1.029 468 S CA 1.535 59.764 58.200 0.049 0.000 0.988 468 S CB -0.334 62.892 63.200 0.042 0.000 0.838 468 S HN 0.355 nan 8.310 nan 0.000 0.462 469 L N 1.282 122.548 121.223 0.073 0.000 2.093 469 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 469 L C 2.593 179.511 176.870 0.080 0.000 1.085 469 L CA 1.245 56.131 54.840 0.076 0.000 0.755 469 L CB -0.576 41.514 42.059 0.052 0.000 0.904 469 L HN 0.366 nan 8.230 nan 0.000 0.435 470 E N -0.344 119.893 120.200 0.062 0.000 2.072 470 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 470 E C 2.098 178.752 176.600 0.090 0.000 0.985 470 E CA 0.706 57.141 56.400 0.059 0.000 0.801 470 E CB 0.032 29.746 29.700 0.023 0.000 0.750 470 E HN 0.411 nan 8.360 nan 0.000 0.452 471 E N 1.338 121.597 120.200 0.099 0.000 2.051 471 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 471 E C 1.982 178.702 176.600 0.199 0.000 0.991 471 E CA 1.022 57.518 56.400 0.161 0.000 0.799 471 E CB -0.114 29.693 29.700 0.179 0.000 0.748 471 E HN 0.206 nan 8.360 nan 0.000 0.449 472 K N 0.620 121.121 120.400 0.169 0.000 2.009 472 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 472 K C 2.042 178.666 176.600 0.040 0.000 1.049 472 K CA 1.743 58.038 56.287 0.013 0.000 0.929 472 K CB -0.257 32.284 32.500 0.067 0.000 0.714 472 K HN 0.058 nan 8.250 nan 0.000 0.440 473 D N -0.142 120.329 120.400 0.118 0.000 2.123 473 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 473 D C 1.933 178.295 176.300 0.104 0.000 0.992 473 D CA 1.521 55.598 54.000 0.128 0.000 0.833 473 D CB 0.018 40.877 40.800 0.097 0.000 0.954 473 D HN 0.287 nan 8.370 nan 0.000 0.455 474 H N -0.155 118.920 119.070 0.008 0.000 2.321 474 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 474 H C 2.047 177.350 175.328 -0.042 0.000 1.087 474 H CA 1.988 58.029 56.048 -0.010 0.000 1.319 474 H CB -0.359 29.397 29.762 -0.011 0.000 1.379 474 H HN 0.241 nan 8.280 nan 0.000 0.501 475 I N 0.034 120.500 120.570 -0.174 0.000 2.163 475 I HA -0.339 3.830 4.170 -0.000 0.000 0.243 475 I C 2.324 178.245 176.117 -0.327 0.000 1.085 475 I CA 1.484 62.596 61.300 -0.313 0.000 1.347 475 I CB -0.445 37.322 38.000 -0.389 0.000 1.044 475 I HN 0.463 nan 8.210 nan 0.000 0.408 476 H N 0.917 119.899 119.070 -0.146 0.000 2.387 476 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 476 H C 2.442 177.707 175.328 -0.104 0.000 1.090 476 H CA 1.274 57.251 56.048 -0.118 0.000 1.332 476 H CB -0.228 29.478 29.762 -0.093 0.000 1.386 476 H HN 0.328 nan 8.280 nan 0.000 0.516 477 R N 0.075 120.572 120.500 -0.005 0.000 2.096 477 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 477 R C 2.460 178.703 176.300 -0.096 0.000 1.127 477 R CA 1.114 57.187 56.100 -0.044 0.000 0.968 477 R CB -0.162 30.113 30.300 -0.042 0.000 0.861 477 R HN 0.082 nan 8.270 nan 0.000 0.440 478 V N 1.413 121.214 119.914 -0.189 0.000 2.307 478 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 478 V C 2.321 178.354 176.094 -0.101 0.000 1.045 478 V CA 1.506 63.700 62.300 -0.177 0.000 1.024 478 V CB -0.418 31.247 31.823 -0.265 0.000 0.651 478 V HN 0.270 nan 8.190 nan 0.000 0.449 479 L N -0.029 121.141 121.223 -0.089 0.000 2.043 479 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 479 L C 2.393 179.256 176.870 -0.012 0.000 1.075 479 L CA 1.723 56.540 54.840 -0.038 0.000 0.752 479 L CB -0.743 41.309 42.059 -0.012 0.000 0.891 479 L HN 0.364 nan 8.230 nan 0.000 0.432 480 D N -0.156 120.240 120.400 -0.006 0.000 2.117 480 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 480 D C 2.225 178.517 176.300 -0.012 0.000 0.987 480 D CA 1.001 55.000 54.000 -0.001 0.000 0.829 480 D CB -0.077 40.722 40.800 -0.001 0.000 0.961 480 D HN 0.205 nan 8.370 nan 0.000 0.460 481 K N 0.381 120.764 120.400 -0.028 0.000 2.097 481 K HA -0.071 4.248 4.320 -0.000 0.000 0.206 481 K C 2.312 178.896 176.600 -0.027 0.000 1.049 481 K CA 0.547 56.815 56.287 -0.032 0.000 0.933 481 K CB -0.182 32.291 32.500 -0.045 0.000 0.717 481 K HN 0.291 nan 8.250 nan 0.000 0.442 482 I N 0.738 121.291 120.570 -0.028 0.000 2.353 482 I HA -0.210 3.959 4.170 -0.000 0.000 0.248 482 I C 2.195 178.308 176.117 -0.006 0.000 1.119 482 I CA 1.052 62.339 61.300 -0.022 0.000 1.417 482 I CB -0.580 37.403 38.000 -0.029 0.000 1.078 482 I HN 0.099 nan 8.210 nan 0.000 0.421 483 T N 0.461 115.015 114.554 0.001 0.000 2.684 483 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 483 T C 1.503 176.215 174.700 0.020 0.000 1.036 483 T CA 1.774 63.883 62.100 0.014 0.000 1.148 483 T CB -0.357 68.522 68.868 0.018 0.000 0.863 483 T HN 0.315 nan 8.240 nan 0.000 0.436 484 D N 0.837 121.245 120.400 0.014 0.000 2.123 484 D HA -0.081 4.559 4.640 -0.000 0.000 0.196 484 D C 2.315 178.640 176.300 0.041 0.000 0.992 484 D CA 1.283 55.296 54.000 0.021 0.000 0.833 484 D CB -0.699 40.100 40.800 -0.001 0.000 0.954 484 D HN 0.343 nan 8.370 nan 0.000 0.455 485 T N 1.012 115.579 114.554 0.022 0.000 2.737 485 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 485 T C 2.235 176.977 174.700 0.071 0.000 1.038 485 T CA 0.436 62.559 62.100 0.039 0.000 1.144 485 T CB -0.293 68.577 68.868 0.003 0.000 0.866 485 T HN 0.111 nan 8.240 nan 0.000 0.434 486 L N 0.500 121.745 121.223 0.037 0.000 2.042 486 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 486 L C 2.470 179.364 176.870 0.039 0.000 1.076 486 L CA 0.940 55.796 54.840 0.027 0.000 0.749 486 L CB -0.459 41.606 42.059 0.011 0.000 0.893 486 L HN 0.255 nan 8.230 nan 0.000 0.432 487 I N -0.658 119.944 120.570 0.053 0.000 2.179 487 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 487 I C 2.504 178.659 176.117 0.063 0.000 1.088 487 I CA 1.674 63.005 61.300 0.052 0.000 1.357 487 I CB -1.254 36.780 38.000 0.058 0.000 1.051 487 I HN 0.380 nan 8.210 nan 0.000 0.409 488 H N 1.193 120.262 119.070 -0.001 0.000 2.352 488 H HA -0.141 4.414 4.556 -0.000 0.000 0.299 488 H C 2.225 177.551 175.328 -0.004 0.000 1.097 488 H CA 1.730 57.776 56.048 -0.002 0.000 1.311 488 H CB -0.156 29.604 29.762 -0.003 0.000 1.377 488 H HN 0.202 nan 8.280 nan 0.000 0.504 489 L N -0.608 120.619 121.223 0.007 0.000 2.046 489 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 489 L C 2.675 179.496 176.870 -0.082 0.000 1.077 489 L CA 1.568 56.378 54.840 -0.050 0.000 0.747 489 L CB -0.347 41.719 42.059 0.011 0.000 0.896 489 L HN 0.390 nan 8.230 nan 0.000 0.432 490 M N -0.853 118.718 119.600 -0.049 0.000 2.086 490 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 490 M C 2.526 178.785 176.300 -0.068 0.000 1.067 490 M CA 1.938 57.210 55.300 -0.047 0.000 1.116 490 M CB -0.534 32.050 32.600 -0.026 0.000 1.348 490 M HN 0.337 nan 8.290 nan 0.000 0.407 491 A N 0.184 122.953 122.820 -0.086 0.000 1.877 491 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 491 A C 2.166 179.672 177.584 -0.130 0.000 1.186 491 A CA 1.731 53.711 52.037 -0.095 0.000 0.620 491 A CB -0.645 18.304 19.000 -0.085 0.000 0.822 491 A HN 0.386 nan 8.150 nan 0.000 0.443 492 K N -0.605 119.664 120.400 -0.218 0.000 2.147 492 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 492 K C 1.851 178.386 176.600 -0.107 0.000 1.049 492 K CA 1.040 57.208 56.287 -0.199 0.000 0.936 492 K CB -0.229 32.104 32.500 -0.278 0.000 0.722 492 K HN 0.452 nan 8.250 nan 0.000 0.446 493 A N -0.228 122.539 122.820 -0.088 0.000 2.238 493 A HA 0.154 4.473 4.320 -0.000 0.000 0.208 493 A C 1.227 178.785 177.584 -0.044 0.000 1.177 493 A CA 0.992 52.997 52.037 -0.053 0.000 0.804 493 A CB -0.097 18.878 19.000 -0.041 0.000 0.823 493 A HN 0.443 nan 8.150 nan 0.000 0.482 494 G N -1.895 106.875 108.800 -0.050 0.000 2.176 494 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.232 494 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.232 494 G C -0.087 174.791 174.900 -0.037 0.000 0.986 494 G CA 0.050 45.127 45.100 -0.039 0.000 0.643 494 G HN 0.326 nan 8.290 nan 0.000 0.522 495 L N 2.502 123.700 121.223 -0.042 0.000 2.453 495 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 495 L C 1.771 178.614 176.870 -0.045 0.000 1.182 495 L CA 0.881 55.695 54.840 -0.043 0.000 0.858 495 L CB 0.620 42.652 42.059 -0.046 0.000 1.120 495 L HN 0.466 nan 8.230 nan 0.000 0.474 496 T N 0.182 114.707 114.554 -0.048 0.000 2.734 496 T HA 0.057 4.406 4.350 -0.000 0.000 0.314 496 T C 1.438 176.102 174.700 -0.059 0.000 1.057 496 T CA -0.415 61.657 62.100 -0.047 0.000 1.047 496 T CB 0.384 69.222 68.868 -0.049 0.000 0.991 496 T HN 0.547 nan 8.240 nan 0.000 0.540 497 L N 0.320 121.519 121.223 -0.040 0.000 2.042 497 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 497 L C 3.120 179.933 176.870 -0.096 0.000 1.076 497 L CA 1.924 56.750 54.840 -0.024 0.000 0.749 497 L CB -0.505 41.563 42.059 0.017 0.000 0.893 497 L HN 0.924 nan 8.230 nan 0.000 0.432 498 Q N -0.645 119.058 119.800 -0.162 0.000 2.079 498 Q HA -0.256 4.084 4.340 -0.000 0.000 0.200 498 Q C 2.118 177.787 176.000 -0.552 0.000 0.974 498 Q CA 1.531 57.063 55.803 -0.452 0.000 0.840 498 Q CB 0.035 28.649 28.738 -0.207 0.000 0.898 498 Q HN 0.583 nan 8.270 nan 0.000 0.430 499 Q N -0.083 119.563 119.800 -0.258 0.000 2.181 499 Q HA -0.228 4.112 4.340 -0.000 0.000 0.205 499 Q C 2.100 178.006 176.000 -0.157 0.000 0.980 499 Q CA 1.577 57.272 55.803 -0.180 0.000 0.862 499 Q CB -0.001 28.677 28.738 -0.099 0.000 0.905 499 Q HN 0.476 nan 8.270 nan 0.000 0.429 500 Q N -0.189 119.530 119.800 -0.135 0.000 2.030 500 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 500 Q C 2.186 178.175 176.000 -0.018 0.000 0.986 500 Q CA 1.807 57.575 55.803 -0.058 0.000 0.843 500 Q CB -0.358 28.370 28.738 -0.018 0.000 0.904 500 Q HN 0.718 nan 8.270 nan 0.000 0.420 501 H N -0.320 118.753 119.070 0.005 0.000 2.423 501 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 501 H C 1.661 176.994 175.328 0.008 0.000 1.075 501 H CA 1.057 57.110 56.048 0.007 0.000 1.342 501 H CB -0.034 29.731 29.762 0.006 0.000 1.395 501 H HN 0.321 nan 8.280 nan 0.000 0.530 502 Q N 0.756 120.526 119.800 -0.050 0.000 2.084 502 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 502 Q C 2.604 178.620 176.000 0.027 0.000 0.978 502 Q CA 1.306 57.124 55.803 0.025 0.000 0.844 502 Q CB -0.018 28.681 28.738 -0.066 0.000 0.898 502 Q HN 0.432 nan 8.270 nan 0.000 0.426 503 R N 0.456 120.955 120.500 -0.002 0.000 2.075 503 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 503 R C 2.252 178.570 176.300 0.029 0.000 1.126 503 R CA 0.783 56.889 56.100 0.010 0.000 0.963 503 R CB -0.188 30.107 30.300 -0.007 0.000 0.858 503 R HN 0.205 nan 8.270 nan 0.000 0.435 504 L N 0.726 121.973 121.223 0.040 0.000 2.012 504 L HA -0.105 4.234 4.340 -0.000 0.000 0.210 504 L C 2.239 179.142 176.870 0.055 0.000 1.073 504 L CA 2.283 57.151 54.840 0.047 0.000 0.748 504 L CB -0.713 41.382 42.059 0.060 0.000 0.891 504 L HN 0.228 nan 8.230 nan 0.000 0.431 505 A N -1.169 121.691 122.820 0.068 0.000 1.902 505 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 505 A C 2.198 179.817 177.584 0.058 0.000 1.181 505 A CA 1.872 53.947 52.037 0.063 0.000 0.623 505 A CB -0.623 18.421 19.000 0.072 0.000 0.818 505 A HN 0.672 nan 8.150 nan 0.000 0.443 506 Q N -0.445 119.389 119.800 0.056 0.000 2.084 506 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 506 Q C 2.083 178.131 176.000 0.079 0.000 0.978 506 Q CA 1.486 57.324 55.803 0.059 0.000 0.844 506 Q CB -0.315 28.453 28.738 0.051 0.000 0.898 506 Q HN 0.682 nan 8.270 nan 0.000 0.426 507 L N 0.084 121.350 121.223 0.071 0.000 2.027 507 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 507 L C 2.223 179.151 176.870 0.097 0.000 1.074 507 L CA 0.947 55.837 54.840 0.084 0.000 0.745 507 L CB -0.361 41.720 42.059 0.037 0.000 0.898 507 L HN 0.277 nan 8.230 nan 0.000 0.433 508 L N -0.643 120.624 121.223 0.074 0.000 2.201 508 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 508 L C 2.425 179.343 176.870 0.080 0.000 1.105 508 L CA 0.813 55.697 54.840 0.074 0.000 0.775 508 L CB -0.335 41.760 42.059 0.060 0.000 0.913 508 L HN 0.299 nan 8.230 nan 0.000 0.440 509 L N -0.368 120.900 121.223 0.076 0.000 2.201 509 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 509 L C 2.407 179.331 176.870 0.091 0.000 1.105 509 L CA 1.023 55.904 54.840 0.068 0.000 0.775 509 L CB -0.251 41.838 42.059 0.050 0.000 0.913 509 L HN 0.246 nan 8.230 nan 0.000 0.440 510 I N -0.234 120.410 120.570 0.123 0.000 2.454 510 I HA -0.296 3.874 4.170 -0.000 0.000 0.254 510 I C 2.295 178.515 176.117 0.171 0.000 1.156 510 I CA 1.055 62.455 61.300 0.167 0.000 1.433 510 I CB -0.156 37.999 38.000 0.258 0.000 1.082 510 I HN 0.256 nan 8.210 nan 0.000 0.432 511 L N -0.308 121.000 121.223 0.142 0.000 2.131 511 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 511 L C 2.605 179.530 176.870 0.090 0.000 1.092 511 L CA 1.001 55.908 54.840 0.113 0.000 0.759 511 L CB -0.640 41.476 42.059 0.096 0.000 0.903 511 L HN 0.198 nan 8.230 nan 0.000 0.435 512 S N -1.098 114.657 115.700 0.092 0.000 2.368 512 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 512 S C 1.935 176.601 174.600 0.111 0.000 1.030 512 S CA 1.336 59.585 58.200 0.081 0.000 0.999 512 S CB -0.294 62.942 63.200 0.061 0.000 0.844 512 S HN 0.536 nan 8.310 nan 0.000 0.459 513 H N 1.149 120.235 119.070 0.026 0.000 2.389 513 H HA 0.150 4.705 4.556 -0.000 0.000 0.299 513 H C 1.764 177.119 175.328 0.045 0.000 1.081 513 H CA 1.327 57.390 56.048 0.025 0.000 1.345 513 H CB -0.313 29.441 29.762 -0.014 0.000 1.393 513 H HN 0.347 nan 8.280 nan 0.000 0.520 514 I N -0.190 120.356 120.570 -0.041 0.000 2.286 514 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 514 I C 2.600 178.658 176.117 -0.099 0.000 1.115 514 I CA 1.272 62.508 61.300 -0.107 0.000 1.392 514 I CB -0.217 37.775 38.000 -0.014 0.000 1.065 514 I HN 0.170 nan 8.210 nan 0.000 0.418 515 R N 0.552 121.035 120.500 -0.028 0.000 2.091 515 R HA -0.257 4.083 4.340 -0.000 0.000 0.238 515 R C 2.365 178.641 176.300 -0.040 0.000 1.136 515 R CA 1.914 58.001 56.100 -0.022 0.000 0.959 515 R CB -0.724 29.591 30.300 0.025 0.000 0.856 515 R HN 0.423 nan 8.270 nan 0.000 0.437 516 H N -0.437 118.566 119.070 -0.112 0.000 2.319 516 H HA -0.057 4.498 4.556 -0.000 0.000 0.299 516 H C 1.844 177.073 175.328 -0.165 0.000 1.092 516 H CA 2.608 58.589 56.048 -0.112 0.000 1.302 516 H CB -0.082 29.633 29.762 -0.078 0.000 1.373 516 H HN 0.185 nan 8.280 nan 0.000 0.497 517 M N -0.912 118.550 119.600 -0.230 0.000 2.117 517 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 517 M C 2.651 178.803 176.300 -0.248 0.000 1.065 517 M CA 1.652 56.789 55.300 -0.272 0.000 1.114 517 M CB -0.299 32.113 32.600 -0.313 0.000 1.361 517 M HN 0.328 nan 8.290 nan 0.000 0.408 518 S N 0.738 116.298 115.700 -0.234 0.000 2.359 518 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 518 S C 1.662 176.105 174.600 -0.260 0.000 1.035 518 S CA 1.564 59.605 58.200 -0.264 0.000 1.018 518 S CB -0.292 62.758 63.200 -0.251 0.000 0.876 518 S HN 0.441 nan 8.310 nan 0.000 0.448 519 N N 1.294 119.861 118.700 -0.221 0.000 2.120 519 N HA -0.036 4.703 4.740 -0.000 0.000 0.188 519 N C 1.699 177.091 175.510 -0.197 0.000 1.024 519 N CA 1.027 53.963 53.050 -0.189 0.000 0.852 519 N CB -0.312 38.078 38.487 -0.163 0.000 1.003 519 N HN 0.365 nan 8.380 nan 0.000 0.424 520 K N 0.442 120.688 120.400 -0.258 0.000 2.097 520 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 520 K C 2.016 178.562 176.600 -0.091 0.000 1.050 520 K CA 0.842 57.016 56.287 -0.187 0.000 0.938 520 K CB -0.818 31.538 32.500 -0.239 0.000 0.718 520 K HN 0.244 nan 8.250 nan 0.000 0.442 521 G N 0.847 109.572 108.800 -0.125 0.000 2.422 521 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 521 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 521 G C 1.619 176.501 174.900 -0.029 0.000 1.140 521 G CA 0.657 45.714 45.100 -0.071 0.000 0.775 521 G HN 0.176 nan 8.290 nan 0.000 0.545 522 M N 0.532 120.060 119.600 -0.121 0.000 2.132 522 M HA 0.062 4.542 4.480 -0.000 0.000 0.263 522 M C 2.344 178.663 176.300 0.031 0.000 1.065 522 M CA 1.146 56.389 55.300 -0.094 0.000 1.122 522 M CB -0.170 32.285 32.600 -0.240 0.000 1.365 522 M HN 0.098 nan 8.290 nan 0.000 0.411 523 E N -0.954 119.252 120.200 0.009 0.000 2.110 523 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 523 E C 2.111 178.789 176.600 0.130 0.000 0.988 523 E CA 1.247 57.681 56.400 0.055 0.000 0.804 523 E CB -0.739 28.965 29.700 0.007 0.000 0.745 523 E HN 0.673 nan 8.360 nan 0.000 0.458 524 H N 0.834 119.926 119.070 0.036 0.000 2.293 524 H HA -0.130 4.425 4.556 -0.000 0.000 0.300 524 H C 2.303 177.672 175.328 0.069 0.000 1.082 524 H CA 1.426 57.501 56.048 0.044 0.000 1.308 524 H CB -0.125 29.646 29.762 0.015 0.000 1.375 524 H HN 0.100 nan 8.280 nan 0.000 0.495 525 L N 0.739 122.042 121.223 0.134 0.000 2.042 525 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 525 L C 2.496 179.408 176.870 0.070 0.000 1.076 525 L CA 1.887 56.788 54.840 0.102 0.000 0.749 525 L CB -1.257 40.915 42.059 0.188 0.000 0.893 525 L HN 0.309 nan 8.230 nan 0.000 0.432 526 Y N -0.161 120.136 120.300 -0.005 0.000 2.181 526 Y HA -0.302 4.248 4.550 -0.000 0.000 0.288 526 Y C 2.835 178.708 175.900 -0.045 0.000 1.146 526 Y CA 2.148 60.245 58.100 -0.004 0.000 1.164 526 Y CB -0.341 38.129 38.460 0.015 0.000 0.982 526 Y HN 0.469 nan 8.280 nan 0.000 0.515 527 S N -0.144 115.561 115.700 0.008 0.000 2.368 527 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 527 S C 1.938 176.427 174.600 -0.184 0.000 1.030 527 S CA 1.453 59.596 58.200 -0.096 0.000 0.999 527 S CB -0.533 62.620 63.200 -0.079 0.000 0.844 527 S HN 0.433 nan 8.310 nan 0.000 0.459 528 M N 1.656 121.118 119.600 -0.230 0.000 2.117 528 M HA 0.018 4.497 4.480 -0.000 0.000 0.262 528 M C 2.419 178.640 176.300 -0.131 0.000 1.065 528 M CA 1.461 56.654 55.300 -0.179 0.000 1.114 528 M CB -1.179 31.320 32.600 -0.170 0.000 1.361 528 M HN 0.424 nan 8.290 nan 0.000 0.408 529 K N 0.112 120.427 120.400 -0.142 0.000 2.026 529 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 529 K C 1.962 178.449 176.600 -0.188 0.000 1.048 529 K CA 1.522 57.724 56.287 -0.142 0.000 0.929 529 K CB -0.123 32.291 32.500 -0.144 0.000 0.713 529 K HN 0.370 nan 8.250 nan 0.000 0.439 530 C N 1.043 120.167 119.300 -0.293 0.000 2.437 530 C HA 0.037 4.497 4.460 -0.000 0.000 0.283 530 C C 1.976 176.873 174.990 -0.155 0.000 1.424 530 C CA 0.476 59.326 59.018 -0.280 0.000 1.782 530 C CB -0.524 26.965 27.740 -0.418 0.000 1.833 530 C HN 0.392 nan 8.230 nan 0.000 0.532 531 K N 0.561 120.884 120.400 -0.128 0.000 2.387 531 K HA 0.091 4.410 4.320 -0.000 0.000 0.198 531 K C 0.057 176.619 176.600 -0.064 0.000 1.022 531 K CA -0.001 56.237 56.287 -0.082 0.000 1.128 531 K CB -0.074 32.382 32.500 -0.073 0.000 0.853 531 K HN 0.324 nan 8.250 nan 0.000 0.523 532 N N 0.101 118.759 118.700 -0.070 0.000 2.735 532 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 532 N C 0.484 175.972 175.510 -0.036 0.000 1.083 532 N CA 0.435 53.456 53.050 -0.049 0.000 0.703 532 N CB -1.661 36.803 38.487 -0.038 0.000 1.005 532 N HN -0.020 nan 8.380 nan 0.000 0.550 533 V N -1.585 118.303 119.914 -0.042 0.000 2.488 533 V HA 0.037 4.157 4.120 -0.000 0.000 0.246 533 V C 1.100 177.186 176.094 -0.014 0.000 1.046 533 V CA 1.632 63.916 62.300 -0.027 0.000 1.053 533 V CB 0.189 31.992 31.823 -0.034 0.000 0.679 533 V HN 0.349 nan 8.190 nan 0.000 0.458 534 V N 1.199 121.102 119.914 -0.017 0.000 2.888 534 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 534 V C -2.830 173.258 176.094 -0.009 0.000 1.114 534 V CA -1.903 60.394 62.300 -0.005 0.000 0.940 534 V CB 2.608 34.433 31.823 0.005 0.000 1.021 534 V HN 0.250 nan 8.190 nan 0.000 0.426 535 P HA 0.399 nan 4.420 nan 0.000 0.287 535 P C -1.132 176.168 177.300 -0.000 0.000 1.294 535 P CA -0.333 62.764 63.100 -0.005 0.000 0.776 535 P CB 1.169 32.868 31.700 -0.002 0.000 0.889 536 L N 2.613 123.834 121.223 -0.003 0.000 2.350 536 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 536 L C 1.363 178.229 176.870 -0.008 0.000 1.099 536 L CA 0.041 54.881 54.840 -0.001 0.000 0.808 536 L CB 0.558 42.618 42.059 0.002 0.000 1.149 536 L HN 0.484 nan 8.230 nan 0.000 0.442 537 S N 0.667 116.361 115.700 -0.011 0.000 2.580 537 S HA 0.039 4.509 4.470 -0.000 0.000 0.266 537 S C 0.742 175.326 174.600 -0.027 0.000 1.354 537 S CA -0.420 57.771 58.200 -0.016 0.000 1.008 537 S CB 0.479 63.668 63.200 -0.019 0.000 0.898 537 S HN 0.604 nan 8.310 nan 0.000 0.555 538 D N 0.403 120.789 120.400 -0.024 0.000 2.123 538 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 538 D C 1.758 178.031 176.300 -0.045 0.000 0.992 538 D CA 1.098 55.083 54.000 -0.026 0.000 0.833 538 D CB -0.463 40.327 40.800 -0.017 0.000 0.954 538 D HN 0.480 nan 8.370 nan 0.000 0.455 539 L N 0.457 121.644 121.223 -0.060 0.000 2.017 539 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 539 L C 2.082 178.851 176.870 -0.169 0.000 1.073 539 L CA 1.349 56.130 54.840 -0.097 0.000 0.745 539 L CB -0.743 41.260 42.059 -0.093 0.000 0.894 539 L HN -0.003 nan 8.230 nan 0.000 0.432 540 L N -1.128 119.992 121.223 -0.172 0.000 2.046 540 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 540 L C 2.292 179.073 176.870 -0.148 0.000 1.077 540 L CA 1.505 56.199 54.840 -0.244 0.000 0.747 540 L CB -0.797 41.176 42.059 -0.143 0.000 0.896 540 L HN 0.251 nan 8.230 nan 0.000 0.432 541 L N -0.321 120.862 121.223 -0.065 0.000 2.042 541 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 541 L C 2.554 179.422 176.870 -0.003 0.000 1.076 541 L CA 1.719 56.552 54.840 -0.012 0.000 0.749 541 L CB -1.075 40.981 42.059 -0.006 0.000 0.893 541 L HN 0.407 nan 8.230 nan 0.000 0.432 542 E N -1.680 118.498 120.200 -0.037 0.000 2.072 542 E HA -0.211 4.138 4.350 -0.000 0.000 0.191 542 E C 2.179 178.769 176.600 -0.017 0.000 0.985 542 E CA 0.976 57.365 56.400 -0.018 0.000 0.801 542 E CB -0.047 29.638 29.700 -0.025 0.000 0.750 542 E HN 0.311 nan 8.360 nan 0.000 0.452 543 M N 0.188 119.699 119.600 -0.147 0.000 2.117 543 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 543 M C 2.396 178.811 176.300 0.192 0.000 1.065 543 M CA 1.039 56.204 55.300 -0.224 0.000 1.114 543 M CB -0.866 31.060 32.600 -1.123 0.000 1.361 543 M HN 0.172 nan 8.290 nan 0.000 0.408 544 L N 0.941 122.263 121.223 0.165 0.000 2.027 544 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 544 L C 1.957 179.009 176.870 0.303 0.000 1.074 544 L CA 2.085 57.122 54.840 0.328 0.000 0.745 544 L CB -1.014 41.200 42.059 0.259 0.000 0.898 544 L HN 0.238 nan 8.230 nan 0.000 0.433 545 D N -0.446 120.076 120.400 0.204 0.000 2.221 545 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 545 D C 2.053 178.451 176.300 0.164 0.000 0.982 545 D CA 1.165 55.267 54.000 0.170 0.000 0.857 545 D CB 0.042 40.908 40.800 0.110 0.000 0.934 545 D HN 0.466 nan 8.370 nan 0.000 0.475 546 A N -0.810 122.126 122.820 0.194 0.000 2.067 546 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 546 A C 1.778 179.391 177.584 0.047 0.000 1.158 546 A CA 1.028 53.143 52.037 0.130 0.000 0.661 546 A CB -0.662 18.425 19.000 0.145 0.000 0.801 546 A HN 0.445 nan 8.150 nan 0.000 0.452 547 H N -0.821 118.325 119.070 0.125 0.000 2.548 547 H HA 0.093 4.648 4.556 -0.000 0.000 0.265 547 H C -0.097 175.247 175.328 0.027 0.000 0.969 547 H CA 0.487 56.584 56.048 0.082 0.000 1.155 547 H CB 0.096 29.913 29.762 0.092 0.000 1.394 547 H HN 0.506 nan 8.280 nan 0.000 0.570 548 R N 0.253 120.816 120.500 0.106 0.000 3.251 548 R HA -0.179 4.161 4.340 -0.000 0.000 0.249 548 R C -0.775 175.508 176.300 -0.028 0.000 0.949 548 R CA -0.064 56.061 56.100 0.042 0.000 0.645 548 R CB -1.899 28.418 30.300 0.029 0.000 1.065 548 R HN 0.025 nan 8.270 nan 0.000 0.452 549 L N 0.120 121.267 121.223 -0.127 0.000 2.439 549 L HA 0.536 4.875 4.340 -0.000 0.000 0.259 549 L C 1.536 178.117 176.870 -0.481 0.000 1.129 549 L CA 0.591 55.208 54.840 -0.373 0.000 0.803 549 L CB 0.509 42.155 42.059 -0.690 0.000 1.161 549 L HN 0.443 nan 8.230 nan 0.000 0.462 550 H N 0.000 118.816 119.070 -0.424 0.000 2.539 550 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 550 H CA 0.000 55.923 56.048 -0.208 0.000 1.023 550 H CB 0.000 29.731 29.762 -0.051 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496