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 2iok_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYXXXX XXXEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKXXXXXP LYDLLLEML 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 0.000 176.885 176.870 0.025 0.000 1.165 306 L CA 0.000 54.848 54.840 0.013 0.000 0.813 306 L CB 0.000 42.066 42.059 0.012 0.000 0.961 307 A N 0.604 123.449 122.820 0.041 0.000 1.958 307 A HA -0.085 4.236 4.320 0.001 0.000 0.221 307 A C 1.468 179.075 177.584 0.038 0.000 1.178 307 A CA 2.347 54.406 52.037 0.037 0.000 0.642 307 A CB -1.187 17.840 19.000 0.045 0.000 0.816 307 A HN 0.618 nan 8.150 nan 0.000 0.453 308 L N -0.819 120.441 121.223 0.062 0.000 2.718 308 L HA 0.164 4.505 4.340 0.001 0.000 0.242 308 L C 1.491 178.378 176.870 0.028 0.000 1.203 308 L CA 0.344 55.216 54.840 0.053 0.000 1.011 308 L CB -0.016 42.094 42.059 0.084 0.000 1.250 308 L HN 0.284 nan 8.230 nan 0.000 0.437 309 S N -1.515 114.195 115.700 0.017 0.000 2.612 309 S HA 0.325 4.796 4.470 0.001 0.000 0.278 309 S C 0.709 175.308 174.600 -0.002 0.000 1.082 309 S CA -0.458 57.745 58.200 0.006 0.000 1.185 309 S CB 0.485 63.687 63.200 0.003 0.000 1.077 309 S HN 0.125 nan 8.310 nan 0.000 0.585 310 L N 2.557 123.779 121.223 -0.001 0.000 2.482 310 L HA 0.203 4.544 4.340 0.001 0.000 0.273 310 L C 0.603 177.461 176.870 -0.021 0.000 1.228 310 L CA 0.312 55.146 54.840 -0.010 0.000 0.827 310 L CB 0.481 42.537 42.059 -0.006 0.000 1.099 310 L HN 0.206 nan 8.230 nan 0.000 0.494 311 T N -0.042 114.492 114.554 -0.034 0.000 2.910 311 T HA 0.368 4.719 4.350 0.001 0.000 0.279 311 T C 1.018 175.674 174.700 -0.073 0.000 0.989 311 T CA -0.097 61.965 62.100 -0.065 0.000 0.968 311 T CB 1.583 70.404 68.868 -0.079 0.000 1.135 311 T HN 0.676 nan 8.240 nan 0.000 0.562 312 A N 1.084 123.820 122.820 -0.140 0.000 1.841 312 A HA -0.144 4.177 4.320 0.001 0.000 0.216 312 A C 1.909 179.474 177.584 -0.032 0.000 1.199 312 A CA 1.980 53.957 52.037 -0.100 0.000 0.621 312 A CB -1.119 17.749 19.000 -0.220 0.000 0.835 312 A HN 0.838 nan 8.150 nan 0.000 0.445 313 D N 0.002 120.374 120.400 -0.047 0.000 2.149 313 D HA -0.217 4.424 4.640 0.001 0.000 0.194 313 D C 2.119 178.422 176.300 0.006 0.000 1.001 313 D CA 1.789 55.798 54.000 0.014 0.000 0.849 313 D CB -0.637 40.173 40.800 0.016 0.000 0.939 313 D HN 0.700 nan 8.370 nan 0.000 0.449 314 Q N -0.524 119.268 119.800 -0.014 0.000 2.050 314 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 314 Q C 2.240 178.238 176.000 -0.003 0.000 0.980 314 Q CA 1.073 56.872 55.803 -0.008 0.000 0.840 314 Q CB -0.205 28.524 28.738 -0.015 0.000 0.898 314 Q HN 0.272 nan 8.270 nan 0.000 0.424 315 M N 0.434 120.030 119.600 -0.008 0.000 2.132 315 M HA -0.133 4.348 4.480 0.001 0.000 0.263 315 M C 1.987 178.289 176.300 0.003 0.000 1.065 315 M CA 1.079 56.377 55.300 -0.005 0.000 1.122 315 M CB 0.041 32.636 32.600 -0.007 0.000 1.365 315 M HN -0.007 nan 8.290 nan 0.000 0.411 316 V N -0.503 119.419 119.914 0.013 0.000 2.231 316 V HA -0.317 3.803 4.120 0.001 0.000 0.248 316 V C 2.429 178.536 176.094 0.022 0.000 1.054 316 V CA 2.183 64.494 62.300 0.019 0.000 1.015 316 V CB -1.719 30.126 31.823 0.036 0.000 0.638 316 V HN 0.719 nan 8.190 nan 0.000 0.444 317 S N 0.766 116.480 115.700 0.024 0.000 2.380 317 S HA -0.339 4.131 4.470 0.001 0.000 0.229 317 S C 1.998 176.614 174.600 0.027 0.000 1.050 317 S CA 2.477 60.693 58.200 0.026 0.000 1.100 317 S CB -0.642 62.571 63.200 0.022 0.000 0.984 317 S HN 0.724 nan 8.310 nan 0.000 0.434 318 A N 0.304 123.134 122.820 0.018 0.000 2.172 318 A HA 0.217 4.538 4.320 0.001 0.000 0.216 318 A C 2.218 179.815 177.584 0.021 0.000 1.154 318 A CA 1.068 53.114 52.037 0.014 0.000 0.701 318 A CB -0.474 18.526 19.000 0.000 0.000 0.789 318 A HN 0.610 nan 8.150 nan 0.000 0.465 319 L N -1.221 120.017 121.223 0.026 0.000 2.221 319 L HA 0.024 4.365 4.340 0.001 0.000 0.202 319 L C 2.354 179.269 176.870 0.075 0.000 1.074 319 L CA 0.449 55.318 54.840 0.049 0.000 0.795 319 L CB -0.342 41.729 42.059 0.021 0.000 0.960 319 L HN 0.352 nan 8.230 nan 0.000 0.458 320 L N -0.244 121.009 121.223 0.050 0.000 2.012 320 L HA -0.278 4.062 4.340 0.001 0.000 0.210 320 L C 1.998 178.913 176.870 0.075 0.000 1.073 320 L CA 1.573 56.448 54.840 0.059 0.000 0.748 320 L CB -0.715 41.374 42.059 0.050 0.000 0.891 320 L HN 0.242 nan 8.230 nan 0.000 0.431 321 D N 0.267 120.706 120.400 0.065 0.000 2.126 321 D HA -0.239 4.402 4.640 0.001 0.000 0.190 321 D C 2.114 178.468 176.300 0.091 0.000 1.001 321 D CA 1.784 55.823 54.000 0.065 0.000 0.841 321 D CB -0.091 40.736 40.800 0.045 0.000 0.949 321 D HN 0.349 nan 8.370 nan 0.000 0.446 322 A N 0.337 123.226 122.820 0.115 0.000 2.216 322 A HA -0.069 4.251 4.320 0.001 0.000 0.214 322 A C 0.615 178.369 177.584 0.284 0.000 1.160 322 A CA 0.499 52.645 52.037 0.181 0.000 0.725 322 A CB -0.134 18.960 19.000 0.157 0.000 0.784 322 A HN 0.050 nan 8.150 nan 0.000 0.472 323 E N 1.320 121.638 120.200 0.196 0.000 2.465 323 E HA 0.179 4.530 4.350 0.001 0.000 0.260 323 E C -2.096 174.581 176.600 0.127 0.000 0.980 323 E CA -1.389 55.091 56.400 0.134 0.000 0.927 323 E CB 0.133 29.893 29.700 0.099 0.000 0.934 323 E HN 0.342 nan 8.360 nan 0.000 0.459 324 P HA 0.300 nan 4.420 nan 0.000 0.277 324 P C -2.383 174.968 177.300 0.086 0.000 1.271 324 P CA -1.206 61.967 63.100 0.121 0.000 0.795 324 P CB -0.328 31.427 31.700 0.093 0.000 1.101 325 P HA 0.270 nan 4.420 nan 0.000 0.286 325 P C -0.498 176.795 177.300 -0.012 0.000 1.261 325 P CA -0.389 62.736 63.100 0.043 0.000 0.821 325 P CB 0.483 32.218 31.700 0.059 0.000 1.013 326 I N 2.533 123.119 120.570 0.027 0.000 2.668 326 I HA 0.034 4.205 4.170 0.001 0.000 0.285 326 I C 0.816 176.953 176.117 0.033 0.000 1.168 326 I CA -0.101 61.207 61.300 0.013 0.000 1.424 326 I CB -1.050 36.969 38.000 0.031 0.000 1.377 326 I HN 0.219 nan 8.210 nan 0.000 0.560 327 L N 7.346 128.552 121.223 -0.029 0.000 2.317 327 L HA 0.370 4.711 4.340 0.001 0.000 0.281 327 L C -0.634 176.251 176.870 0.024 0.000 1.024 327 L CA -0.856 53.992 54.840 0.013 0.000 0.810 327 L CB 1.004 43.019 42.059 -0.075 0.000 1.240 327 L HN 0.327 nan 8.230 nan 0.000 0.427 328 Y N 1.150 121.418 120.300 -0.054 0.000 2.310 328 Y HA 0.194 4.745 4.550 0.001 0.000 0.326 328 Y C 0.972 176.835 175.900 -0.060 0.000 1.151 328 Y CA 0.144 58.212 58.100 -0.055 0.000 1.195 328 Y CB 1.797 40.208 38.460 -0.083 0.000 1.210 328 Y HN 0.613 nan 8.280 nan 0.000 0.483 329 S N 1.307 117.047 115.700 0.067 0.000 2.658 329 S HA -0.008 4.462 4.470 0.001 0.000 0.249 329 S C 0.118 174.706 174.600 -0.021 0.000 1.363 329 S CA -0.208 58.026 58.200 0.057 0.000 0.964 329 S CB 0.239 63.552 63.200 0.188 0.000 0.973 329 S HN 0.755 nan 8.310 nan 0.000 0.588 330 E N 1.492 121.705 120.200 0.022 0.000 2.969 330 E HA 0.288 4.638 4.350 0.001 0.000 0.213 330 E C -1.416 175.223 176.600 0.065 0.000 1.107 330 E CA -0.337 56.059 56.400 -0.007 0.000 1.007 330 E CB 0.438 30.150 29.700 0.019 0.000 1.326 330 E HN 0.574 nan 8.360 nan 0.000 0.432 340 A N 1.101 123.894 122.820 -0.045 0.000 2.498 340 A HA 0.450 4.771 4.320 0.001 0.000 0.239 340 A C 0.199 177.752 177.584 -0.050 0.000 1.068 340 A CA 0.470 52.477 52.037 -0.049 0.000 0.766 340 A CB 1.006 19.954 19.000 -0.087 0.000 1.003 340 A HN 0.112 nan 8.150 nan 0.000 0.497 341 S N 1.014 116.690 115.700 -0.039 0.000 2.565 341 S HA 0.429 4.900 4.470 0.001 0.000 0.290 341 S C 1.086 175.657 174.600 -0.048 0.000 1.150 341 S CA -0.703 57.474 58.200 -0.039 0.000 1.058 341 S CB 0.930 64.113 63.200 -0.028 0.000 1.032 341 S HN 0.679 nan 8.310 nan 0.000 0.510 342 M N 3.029 122.600 119.600 -0.049 0.000 2.200 342 M HA 0.079 4.560 4.480 0.001 0.000 0.265 342 M C 1.610 177.872 176.300 -0.063 0.000 1.066 342 M CA 1.414 56.678 55.300 -0.060 0.000 1.127 342 M CB -1.042 31.536 32.600 -0.036 0.000 1.379 342 M HN 0.796 nan 8.290 nan 0.000 0.420 343 M N -0.125 119.454 119.600 -0.036 0.000 2.139 343 M HA 0.009 4.489 4.480 0.001 0.000 0.260 343 M C 2.097 178.377 176.300 -0.032 0.000 1.078 343 M CA 2.302 57.587 55.300 -0.024 0.000 1.106 343 M CB -1.596 30.998 32.600 -0.010 0.000 1.275 343 M HN 0.308 nan 8.290 nan 0.000 0.425 344 G N -0.153 108.632 108.800 -0.024 0.000 2.475 344 G HA2 -0.220 3.741 3.960 0.001 0.000 0.220 344 G HA3 -0.220 3.741 3.960 0.001 0.000 0.220 344 G C 1.406 176.291 174.900 -0.025 0.000 1.125 344 G CA 1.092 46.181 45.100 -0.018 0.000 0.755 344 G HN 0.423 nan 8.290 nan 0.000 0.565 345 L N -0.097 121.102 121.223 -0.041 0.000 2.141 345 L HA 0.182 4.523 4.340 0.001 0.000 0.209 345 L C 2.749 179.551 176.870 -0.115 0.000 1.094 345 L CA 1.000 55.809 54.840 -0.053 0.000 0.763 345 L CB -0.320 41.698 42.059 -0.069 0.000 0.908 345 L HN 0.207 nan 8.230 nan 0.000 0.437 346 L N -2.177 118.959 121.223 -0.145 0.000 2.084 346 L HA -0.120 4.221 4.340 0.001 0.000 0.202 346 L C 2.296 179.128 176.870 -0.064 0.000 1.074 346 L CA 1.121 55.848 54.840 -0.188 0.000 0.757 346 L CB -0.702 41.258 42.059 -0.164 0.000 0.918 346 L HN 0.169 nan 8.230 nan 0.000 0.444 347 T N -0.278 114.259 114.554 -0.028 0.000 2.607 347 T HA -0.270 4.081 4.350 0.001 0.000 0.267 347 T C 1.555 176.251 174.700 -0.007 0.000 1.049 347 T CA 2.172 64.271 62.100 -0.003 0.000 1.162 347 T CB -0.485 68.380 68.868 -0.004 0.000 0.863 347 T HN 0.320 nan 8.240 nan 0.000 0.424 348 N N 0.695 119.389 118.700 -0.011 0.000 2.036 348 N HA -0.169 4.571 4.740 0.001 0.000 0.199 348 N C 1.762 177.274 175.510 0.005 0.000 1.036 348 N CA 1.579 54.628 53.050 -0.002 0.000 0.870 348 N CB -0.388 38.101 38.487 0.004 0.000 1.055 348 N HN 0.301 nan 8.380 nan 0.000 0.436 349 L N -0.396 120.828 121.223 0.001 0.000 2.217 349 L HA 0.155 4.496 4.340 0.001 0.000 0.211 349 L C 1.980 178.871 176.870 0.036 0.000 1.107 349 L CA 1.497 56.346 54.840 0.015 0.000 0.783 349 L CB -0.401 41.660 42.059 0.003 0.000 0.919 349 L HN 0.283 nan 8.230 nan 0.000 0.442 350 A N -0.520 122.324 122.820 0.041 0.000 1.874 350 A HA -0.133 4.188 4.320 0.001 0.000 0.214 350 A C 1.856 179.457 177.584 0.029 0.000 1.189 350 A CA 1.337 53.415 52.037 0.069 0.000 0.615 350 A CB -0.759 18.306 19.000 0.110 0.000 0.830 350 A HN 0.469 nan 8.150 nan 0.000 0.443 351 D N 0.341 120.737 120.400 -0.006 0.000 2.303 351 D HA -0.247 4.393 4.640 0.001 0.000 0.190 351 D C 1.959 178.273 176.300 0.023 0.000 1.011 351 D CA 2.097 56.082 54.000 -0.025 0.000 0.860 351 D CB -0.556 40.232 40.800 -0.020 0.000 0.961 351 D HN 0.568 nan 8.370 nan 0.000 0.453 352 R N 0.490 121.021 120.500 0.051 0.000 2.241 352 R HA -0.023 4.318 4.340 0.001 0.000 0.224 352 R C 2.133 178.534 176.300 0.168 0.000 1.101 352 R CA 0.817 56.986 56.100 0.116 0.000 0.995 352 R CB -0.153 30.193 30.300 0.077 0.000 0.870 352 R HN 0.351 nan 8.270 nan 0.000 0.463 353 E N 0.716 120.968 120.200 0.087 0.000 2.250 353 E HA 0.015 4.366 4.350 0.001 0.000 0.192 353 E C 1.826 178.502 176.600 0.127 0.000 0.986 353 E CA 0.160 56.607 56.400 0.078 0.000 0.849 353 E CB 0.210 29.941 29.700 0.051 0.000 0.797 353 E HN 0.283 nan 8.360 nan 0.000 0.482 354 L N 0.309 121.585 121.223 0.087 0.000 1.994 354 L HA -0.191 4.150 4.340 0.001 0.000 0.208 354 L C 2.446 179.359 176.870 0.071 0.000 1.071 354 L CA 0.898 55.766 54.840 0.048 0.000 0.745 354 L CB -0.465 41.556 42.059 -0.065 0.000 0.892 354 L HN 0.072 nan 8.230 nan 0.000 0.431 355 V N -0.505 119.454 119.914 0.076 0.000 2.380 355 V HA -0.333 3.787 4.120 0.001 0.000 0.251 355 V C 2.194 178.286 176.094 -0.002 0.000 1.063 355 V CA 1.980 64.297 62.300 0.027 0.000 1.055 355 V CB -0.840 30.988 31.823 0.009 0.000 0.657 355 V HN 0.488 nan 8.190 nan 0.000 0.455 356 H N -2.307 116.790 119.070 0.046 0.000 2.544 356 H HA 0.120 4.677 4.556 0.001 0.000 0.269 356 H C 1.959 177.361 175.328 0.123 0.000 0.970 356 H CA 0.881 56.972 56.048 0.072 0.000 1.219 356 H CB 0.015 29.812 29.762 0.059 0.000 1.421 356 H HN 0.264 nan 8.280 nan 0.000 0.555 357 M N 0.022 119.760 119.600 0.229 0.000 2.098 357 M HA -0.092 4.388 4.480 0.001 0.000 0.262 357 M C 1.730 178.201 176.300 0.285 0.000 1.072 357 M CA 1.430 56.896 55.300 0.278 0.000 1.133 357 M CB -0.084 32.634 32.600 0.197 0.000 1.344 357 M HN 0.256 nan 8.290 nan 0.000 0.414 358 I N 1.220 121.876 120.570 0.142 0.000 2.185 358 I HA -0.399 3.771 4.170 0.001 0.000 0.246 358 I C 1.644 177.790 176.117 0.050 0.000 1.088 358 I CA 1.373 62.713 61.300 0.067 0.000 1.347 358 I CB -0.794 37.220 38.000 0.024 0.000 1.041 358 I HN 0.395 nan 8.210 nan 0.000 0.415 359 N N -0.548 118.189 118.700 0.063 0.000 2.457 359 N HA -0.169 4.572 4.740 0.001 0.000 0.180 359 N C 1.391 176.960 175.510 0.098 0.000 1.050 359 N CA 0.842 53.918 53.050 0.044 0.000 0.906 359 N CB -0.202 38.287 38.487 0.003 0.000 0.968 359 N HN 0.583 nan 8.380 nan 0.000 0.445 360 W N 1.979 123.263 121.300 -0.028 0.000 2.481 360 W HA 0.203 4.864 4.660 0.001 0.000 0.293 360 W C 2.173 178.632 176.519 -0.099 0.000 1.201 360 W CA 1.199 58.518 57.345 -0.043 0.000 1.328 360 W CB -0.311 29.129 29.460 -0.033 0.000 1.112 360 W HN -0.003 nan 8.180 nan 0.000 0.546 361 A N 1.467 124.041 122.820 -0.410 0.000 1.873 361 A HA -0.280 4.041 4.320 0.001 0.000 0.218 361 A C 1.908 179.142 177.584 -0.583 0.000 1.193 361 A CA 2.336 53.833 52.037 -0.900 0.000 0.629 361 A CB -0.949 17.635 19.000 -0.694 0.000 0.826 361 A HN 0.391 nan 8.150 nan 0.000 0.447 362 K N -0.700 119.577 120.400 -0.205 0.000 2.442 362 K HA -0.093 4.228 4.320 0.001 0.000 0.199 362 K C 1.665 178.215 176.600 -0.083 0.000 1.044 362 K CA 1.064 57.334 56.287 -0.028 0.000 0.941 362 K CB -0.085 32.417 32.500 0.003 0.000 0.759 362 K HN 0.436 nan 8.250 nan 0.000 0.472 363 R N 0.270 120.650 120.500 -0.201 0.000 2.334 363 R HA 0.110 4.451 4.340 0.001 0.000 0.212 363 R C 0.007 176.166 176.300 -0.234 0.000 0.897 363 R CA -0.009 55.993 56.100 -0.165 0.000 1.056 363 R CB 0.423 30.659 30.300 -0.107 0.000 1.046 363 R HN -0.072 nan 8.270 nan 0.000 0.513 364 V N 4.422 124.098 119.914 -0.396 0.000 2.521 364 V HA 0.080 4.201 4.120 0.001 0.000 0.286 364 V C -2.094 173.919 176.094 -0.135 0.000 1.034 364 V CA -1.445 60.638 62.300 -0.361 0.000 1.045 364 V CB 0.611 32.098 31.823 -0.560 0.000 0.974 364 V HN -0.018 nan 8.190 nan 0.000 0.480 365 P HA 0.233 nan 4.420 nan 0.000 0.260 365 P C 0.962 178.264 177.300 0.003 0.000 1.207 365 P CA 1.329 64.412 63.100 -0.028 0.000 0.780 365 P CB 0.379 32.065 31.700 -0.024 0.000 0.789 366 G N 3.163 111.993 108.800 0.049 0.000 2.284 366 G HA2 -0.347 3.614 3.960 0.001 0.000 0.216 366 G HA3 -0.347 3.614 3.960 0.001 0.000 0.216 366 G C 0.793 175.762 174.900 0.114 0.000 1.009 366 G CA -0.015 45.149 45.100 0.107 0.000 0.625 366 G HN 0.459 nan 8.290 nan 0.000 0.501 367 F N 2.443 122.343 119.950 -0.083 0.000 2.333 367 F HA 0.078 4.606 4.527 0.001 0.000 0.300 367 F C 2.533 178.302 175.800 -0.052 0.000 1.083 367 F CA 2.292 60.236 58.000 -0.094 0.000 1.395 367 F CB 0.063 38.959 39.000 -0.174 0.000 1.056 367 F HN 0.159 nan 8.300 nan 0.000 0.529 368 V N -0.770 119.152 119.914 0.012 0.000 2.379 368 V HA -0.234 3.887 4.120 0.001 0.000 0.245 368 V C 2.002 178.040 176.094 -0.093 0.000 1.044 368 V CA 1.786 64.053 62.300 -0.055 0.000 1.036 368 V CB -0.958 30.861 31.823 -0.007 0.000 0.664 368 V HN 0.137 nan 8.190 nan 0.000 0.453 369 D N 0.773 121.156 120.400 -0.028 0.000 2.190 369 D HA -0.086 4.554 4.640 0.001 0.000 0.200 369 D C 1.293 177.552 176.300 -0.068 0.000 0.992 369 D CA 0.897 54.871 54.000 -0.042 0.000 0.854 369 D CB -0.366 40.421 40.800 -0.022 0.000 0.936 369 D HN 0.370 nan 8.370 nan 0.000 0.462 370 L N 0.040 121.204 121.223 -0.099 0.000 2.348 370 L HA 0.036 4.377 4.340 0.001 0.000 0.200 370 L C 0.898 177.649 176.870 -0.198 0.000 1.154 370 L CA 0.377 55.118 54.840 -0.164 0.000 0.856 370 L CB -0.139 41.721 42.059 -0.332 0.000 1.297 370 L HN -0.095 nan 8.230 nan 0.000 0.550 371 T N 0.029 114.454 114.554 -0.215 0.000 2.895 371 T HA 0.224 4.575 4.350 0.001 0.000 0.283 371 T C 0.683 175.273 174.700 -0.182 0.000 1.014 371 T CA -0.585 61.416 62.100 -0.163 0.000 1.037 371 T CB 1.790 70.584 68.868 -0.123 0.000 1.006 371 T HN 0.371 nan 8.240 nan 0.000 0.468 372 L N 1.982 123.134 121.223 -0.119 0.000 2.187 372 L HA -0.063 4.278 4.340 0.001 0.000 0.213 372 L C 1.987 178.802 176.870 -0.092 0.000 1.100 372 L CA 2.032 56.807 54.840 -0.108 0.000 0.765 372 L CB -0.594 41.423 42.059 -0.070 0.000 0.904 372 L HN 0.816 nan 8.230 nan 0.000 0.437 373 H N -1.439 117.546 119.070 -0.141 0.000 2.482 373 H HA -0.016 4.540 4.556 0.001 0.000 0.286 373 H C 1.309 176.507 175.328 -0.216 0.000 1.017 373 H CA 1.394 57.367 56.048 -0.124 0.000 1.322 373 H CB 0.283 29.977 29.762 -0.114 0.000 1.426 373 H HN 0.357 nan 8.280 nan 0.000 0.546 374 D N -0.582 119.679 120.400 -0.232 0.000 2.348 374 D HA -0.038 4.603 4.640 0.001 0.000 0.211 374 D C 1.503 177.635 176.300 -0.281 0.000 0.998 374 D CA 0.490 54.215 54.000 -0.457 0.000 0.873 374 D CB 0.175 40.674 40.800 -0.502 0.000 0.925 374 D HN 0.500 nan 8.370 nan 0.000 0.524 375 Q N -0.294 119.343 119.800 -0.271 0.000 2.373 375 Q HA 0.090 4.431 4.340 0.001 0.000 0.210 375 Q C 1.607 177.681 176.000 0.125 0.000 0.913 375 Q CA 0.317 55.972 55.803 -0.246 0.000 0.911 375 Q CB 0.953 29.431 28.738 -0.433 0.000 1.040 375 Q HN 0.116 nan 8.270 nan 0.000 0.521 376 V N -0.327 119.576 119.914 -0.019 0.000 3.174 376 V HA -0.118 4.003 4.120 0.001 0.000 0.254 376 V C 1.731 177.850 176.094 0.042 0.000 1.120 376 V CA 1.412 63.690 62.300 -0.037 0.000 1.114 376 V CB -0.142 31.553 31.823 -0.212 0.000 0.756 376 V HN 0.372 nan 8.190 nan 0.000 0.467 377 H N 0.063 119.099 119.070 -0.057 0.000 2.329 377 H HA 0.021 4.577 4.556 0.001 0.000 0.306 377 H C 2.009 177.418 175.328 0.135 0.000 1.062 377 H CA 1.551 57.614 56.048 0.024 0.000 1.364 377 H CB -0.084 29.657 29.762 -0.035 0.000 1.409 377 H HN 0.213 nan 8.280 nan 0.000 0.519 378 L N 0.404 121.699 121.223 0.120 0.000 1.929 378 L HA -0.273 4.067 4.340 0.001 0.000 0.229 378 L C 2.585 179.506 176.870 0.084 0.000 1.086 378 L CA 1.957 56.882 54.840 0.142 0.000 0.798 378 L CB -1.016 41.271 42.059 0.380 0.000 0.898 378 L HN 0.368 nan 8.230 nan 0.000 0.436 379 L N -0.466 120.851 121.223 0.156 0.000 2.123 379 L HA -0.306 4.034 4.340 0.001 0.000 0.217 379 L C 2.400 179.401 176.870 0.218 0.000 1.081 379 L CA 1.555 56.484 54.840 0.148 0.000 0.772 379 L CB -0.545 41.590 42.059 0.128 0.000 0.890 379 L HN 0.423 nan 8.230 nan 0.000 0.437 380 E N -1.615 118.691 120.200 0.175 0.000 2.482 380 E HA -0.111 4.239 4.350 0.001 0.000 0.196 380 E C 1.997 178.748 176.600 0.251 0.000 1.047 380 E CA 0.299 56.861 56.400 0.269 0.000 0.869 380 E CB 0.184 29.995 29.700 0.184 0.000 0.836 380 E HN 0.515 nan 8.360 nan 0.000 0.520 381 C N -0.976 118.358 119.300 0.057 0.000 2.487 381 C HA 0.332 4.793 4.460 0.001 0.000 0.311 381 C C 1.996 176.936 174.990 -0.083 0.000 1.367 381 C CA 0.522 59.502 59.018 -0.065 0.000 1.865 381 C CB 0.259 27.873 27.740 -0.209 0.000 2.277 381 C HN 0.429 nan 8.230 nan 0.000 0.521 382 A N 1.058 123.870 122.820 -0.012 0.000 2.507 382 A HA 0.182 4.503 4.320 0.001 0.000 0.270 382 A C 1.565 179.176 177.584 0.044 0.000 1.318 382 A CA -0.298 51.728 52.037 -0.018 0.000 0.924 382 A CB -0.623 18.394 19.000 0.029 0.000 1.061 382 A HN 0.841 nan 8.150 nan 0.000 0.516 383 W N -1.354 119.958 121.300 0.019 0.000 2.381 383 W HA -0.151 4.510 4.660 0.001 0.000 0.321 383 W C 1.108 177.640 176.519 0.021 0.000 1.196 383 W CA 0.922 58.284 57.345 0.029 0.000 1.304 383 W CB -1.319 28.163 29.460 0.037 0.000 1.166 383 W HN 0.264 nan 8.180 nan 0.000 0.473 384 L N 2.308 123.207 121.223 -0.540 0.000 2.137 384 L HA -0.242 4.099 4.340 0.001 0.000 0.213 384 L C 2.390 179.143 176.870 -0.196 0.000 1.085 384 L CA 2.144 56.687 54.840 -0.495 0.000 0.760 384 L CB -0.914 40.588 42.059 -0.928 0.000 0.893 384 L HN 0.109 nan 8.230 nan 0.000 0.434 385 E N -1.164 118.937 120.200 -0.166 0.000 2.216 385 E HA -0.135 4.216 4.350 0.001 0.000 0.192 385 E C 2.187 178.773 176.600 -0.023 0.000 0.988 385 E CA 1.085 57.436 56.400 -0.083 0.000 0.834 385 E CB -0.043 29.619 29.700 -0.065 0.000 0.772 385 E HN 0.544 nan 8.360 nan 0.000 0.479 386 I N 0.657 121.227 120.570 0.001 0.000 2.480 386 I HA -0.170 4.001 4.170 0.001 0.000 0.251 386 I C 2.107 178.211 176.117 -0.022 0.000 1.124 386 I CA 0.471 61.749 61.300 -0.036 0.000 1.444 386 I CB 0.062 38.027 38.000 -0.058 0.000 1.098 386 I HN 0.067 nan 8.210 nan 0.000 0.428 387 L N -0.224 121.022 121.223 0.039 0.000 1.970 387 L HA -0.269 4.072 4.340 0.001 0.000 0.212 387 L C 2.675 179.565 176.870 0.034 0.000 1.071 387 L CA 1.733 56.611 54.840 0.064 0.000 0.751 387 L CB -0.566 41.580 42.059 0.145 0.000 0.889 387 L HN 0.253 nan 8.230 nan 0.000 0.432 388 M N -0.566 119.039 119.600 0.009 0.000 2.082 388 M HA -0.306 4.174 4.480 0.001 0.000 0.258 388 M C 2.371 178.684 176.300 0.022 0.000 1.069 388 M CA 1.993 57.275 55.300 -0.030 0.000 1.102 388 M CB -0.485 32.075 32.600 -0.066 0.000 1.336 388 M HN 0.281 nan 8.290 nan 0.000 0.404 389 I N -0.094 120.531 120.570 0.092 0.000 2.830 389 I HA -0.103 4.068 4.170 0.001 0.000 0.263 389 I C 2.006 178.324 176.117 0.335 0.000 1.230 389 I CA 1.010 62.460 61.300 0.251 0.000 1.480 389 I CB -0.201 37.957 38.000 0.264 0.000 1.095 389 I HN 0.230 nan 8.210 nan 0.000 0.455 390 G N 0.845 109.774 108.800 0.215 0.000 2.426 390 G HA2 -0.184 3.776 3.960 0.001 0.000 0.214 390 G HA3 -0.184 3.776 3.960 0.001 0.000 0.214 390 G C 1.441 176.413 174.900 0.119 0.000 1.156 390 G CA 0.584 45.821 45.100 0.229 0.000 0.802 390 G HN 0.379 nan 8.290 nan 0.000 0.534 391 L N 1.099 122.325 121.223 0.006 0.000 1.988 391 L HA 0.068 4.409 4.340 0.001 0.000 0.207 391 L C 2.682 179.465 176.870 -0.146 0.000 1.071 391 L CA 1.610 56.360 54.840 -0.151 0.000 0.744 391 L CB -0.884 41.000 42.059 -0.292 0.000 0.893 391 L HN 0.028 nan 8.230 nan 0.000 0.433 392 V N 0.148 120.027 119.914 -0.059 0.000 2.688 392 V HA -0.283 3.838 4.120 0.001 0.000 0.256 392 V C 2.134 178.323 176.094 0.158 0.000 1.084 392 V CA 1.986 64.292 62.300 0.011 0.000 1.103 392 V CB -0.926 30.932 31.823 0.060 0.000 0.688 392 V HN 0.819 nan 8.190 nan 0.000 0.480 393 W N 1.884 123.136 121.300 -0.081 0.000 2.640 393 W HA -0.054 4.607 4.660 0.002 0.000 0.268 393 W C 2.188 178.544 176.519 -0.273 0.000 1.263 393 W CA 0.848 58.037 57.345 -0.260 0.000 1.344 393 W CB 0.006 28.999 29.460 -0.778 0.000 1.093 393 W HN 0.308 nan 8.180 nan 0.000 0.603 394 R N -0.015 120.184 120.500 -0.502 0.000 2.254 394 R HA 0.163 4.504 4.340 0.001 0.000 0.195 394 R C 1.631 177.694 176.300 -0.396 0.000 0.957 394 R CA 0.759 56.496 56.100 -0.605 0.000 1.024 394 R CB -0.703 29.355 30.300 -0.404 0.000 0.952 394 R HN -0.132 nan 8.270 nan 0.000 0.484 395 S N 0.981 116.508 115.700 -0.289 0.000 2.660 395 S HA 0.156 4.627 4.470 0.001 0.000 0.223 395 S C 1.515 176.071 174.600 -0.072 0.000 0.963 395 S CA 0.395 58.479 58.200 -0.194 0.000 0.932 395 S CB -0.039 63.031 63.200 -0.216 0.000 0.775 395 S HN 0.282 nan 8.310 nan 0.000 0.531 396 M N 0.607 120.139 119.600 -0.113 0.000 2.193 396 M HA 0.016 4.497 4.480 0.001 0.000 0.265 396 M C 1.238 177.495 176.300 -0.071 0.000 1.071 396 M CA 1.271 56.516 55.300 -0.091 0.000 1.140 396 M CB -0.252 32.233 32.600 -0.191 0.000 1.369 396 M HN 0.222 nan 8.290 nan 0.000 0.423 397 E N -0.576 119.592 120.200 -0.053 0.000 2.403 397 E HA -0.029 4.321 4.350 0.001 0.000 0.187 397 E C -0.558 175.820 176.600 -0.370 0.000 1.073 397 E CA 0.153 56.454 56.400 -0.165 0.000 0.888 397 E CB -0.010 29.562 29.700 -0.213 0.000 1.035 397 E HN 0.494 nan 8.360 nan 0.000 0.471 398 H N -0.413 118.589 119.070 -0.113 0.000 2.379 398 H HA 0.223 4.779 4.556 0.001 0.000 0.229 398 H C -2.610 172.680 175.328 -0.063 0.000 1.423 398 H CA -2.466 53.532 56.048 -0.084 0.000 1.375 398 H CB 0.194 29.898 29.762 -0.096 0.000 1.592 398 H HN 0.006 nan 8.280 nan 0.000 0.507 399 P HA 0.030 nan 4.420 nan 0.000 0.260 399 P C 1.201 178.512 177.300 0.018 0.000 1.185 399 P CA 1.408 64.506 63.100 -0.003 0.000 0.763 399 P CB 0.692 32.377 31.700 -0.024 0.000 0.776 400 G N 2.514 111.329 108.800 0.025 0.000 2.234 400 G HA2 -0.249 3.712 3.960 0.001 0.000 0.260 400 G HA3 -0.249 3.712 3.960 0.001 0.000 0.260 400 G C 0.012 174.956 174.900 0.073 0.000 0.987 400 G CA -0.043 45.085 45.100 0.045 0.000 0.625 400 G HN 0.541 nan 8.290 nan 0.000 0.532 401 K N -0.153 120.286 120.400 0.064 0.000 2.259 401 K HA 0.713 5.034 4.320 0.001 0.000 0.249 401 K C -0.410 176.184 176.600 -0.011 0.000 0.942 401 K CA -0.903 55.429 56.287 0.076 0.000 0.816 401 K CB 2.123 34.682 32.500 0.099 0.000 1.155 401 K HN 0.099 nan 8.250 nan 0.000 0.428 402 L N 3.401 124.585 121.223 -0.065 0.000 2.277 402 L HA 0.269 4.610 4.340 0.001 0.000 0.284 402 L C -0.311 176.374 176.870 -0.308 0.000 1.028 402 L CA -0.874 53.782 54.840 -0.307 0.000 0.835 402 L CB 0.704 42.401 42.059 -0.604 0.000 1.215 402 L HN 0.368 nan 8.230 nan 0.000 0.425 403 L N 3.570 124.579 121.223 -0.355 0.000 2.395 403 L HA 0.166 4.507 4.340 0.001 0.000 0.268 403 L C 0.651 177.346 176.870 -0.291 0.000 1.223 403 L CA 0.477 55.111 54.840 -0.344 0.000 1.093 403 L CB -0.370 41.350 42.059 -0.564 0.000 1.349 403 L HN 0.341 nan 8.230 nan 0.000 0.427 404 F N 2.599 122.460 119.950 -0.147 0.000 2.000 404 F HA -0.057 4.471 4.527 0.001 0.000 0.296 404 F C 1.654 177.375 175.800 -0.132 0.000 1.159 404 F CA 1.718 59.652 58.000 -0.110 0.000 1.183 404 F CB -0.536 38.431 39.000 -0.055 0.000 0.959 404 F HN 0.523 nan 8.300 nan 0.000 0.490 405 A N -1.329 121.543 122.820 0.085 0.000 2.354 405 A HA 0.526 4.847 4.320 0.001 0.000 0.321 405 A C -1.997 175.450 177.584 -0.229 0.000 1.125 405 A CA -1.319 50.653 52.037 -0.108 0.000 0.799 405 A CB 0.549 19.514 19.000 -0.058 0.000 1.293 405 A HN 0.012 nan 8.150 nan 0.000 0.452 406 P HA -0.095 nan 4.420 nan 0.000 0.228 406 P C 0.446 177.624 177.300 -0.204 0.000 1.151 406 P CA 1.301 64.121 63.100 -0.467 0.000 0.770 406 P CB 0.108 31.272 31.700 -0.892 0.000 0.786 407 N N -1.338 117.306 118.700 -0.093 0.000 2.200 407 N HA 0.094 4.834 4.740 0.001 0.000 0.224 407 N C 0.173 175.869 175.510 0.310 0.000 1.179 407 N CA -0.054 53.104 53.050 0.179 0.000 0.877 407 N CB 0.233 38.856 38.487 0.227 0.000 1.072 407 N HN 0.066 nan 8.380 nan 0.000 0.519 408 L N 1.191 122.514 121.223 0.167 0.000 3.025 408 L HA 0.456 4.796 4.340 0.001 0.000 0.307 408 L C -0.888 176.075 176.870 0.154 0.000 1.303 408 L CA -0.880 54.067 54.840 0.178 0.000 0.817 408 L CB 0.152 42.328 42.059 0.195 0.000 1.227 408 L HN -0.025 nan 8.230 nan 0.000 0.571 409 L N 1.199 122.475 121.223 0.087 0.000 2.499 409 L HA 0.277 4.618 4.340 0.001 0.000 0.273 409 L C -0.508 176.436 176.870 0.123 0.000 1.195 409 L CA 1.088 55.966 54.840 0.063 0.000 0.882 409 L CB 0.238 42.318 42.059 0.035 0.000 1.133 409 L HN 0.290 nan 8.230 nan 0.000 0.483 410 L N 2.911 124.237 121.223 0.172 0.000 2.301 410 L HA 0.668 5.009 4.340 0.001 0.000 0.249 410 L C -1.358 175.665 176.870 0.254 0.000 1.069 410 L CA -0.990 53.997 54.840 0.245 0.000 0.865 410 L CB 2.295 44.623 42.059 0.448 0.000 1.467 410 L HN 0.680 nan 8.230 nan 0.000 0.419 411 D N -2.262 118.304 120.400 0.276 0.000 2.643 411 D HA 0.335 4.976 4.640 0.001 0.000 0.283 411 D C 0.312 176.629 176.300 0.029 0.000 1.242 411 D CA -0.828 53.310 54.000 0.230 0.000 0.863 411 D CB 1.242 42.103 40.800 0.102 0.000 1.382 411 D HN 0.280 nan 8.370 nan 0.000 0.444 412 R N -0.348 120.129 120.500 -0.039 0.000 2.191 412 R HA -0.251 4.090 4.340 0.001 0.000 0.248 412 R C 1.336 177.417 176.300 -0.365 0.000 1.127 412 R CA 2.582 58.516 56.100 -0.276 0.000 0.943 412 R CB -0.741 29.510 30.300 -0.082 0.000 0.891 412 R HN 0.521 nan 8.270 nan 0.000 0.439 413 N N 0.588 119.177 118.700 -0.184 0.000 2.205 413 N HA -0.184 4.557 4.740 0.001 0.000 0.186 413 N C 1.643 177.051 175.510 -0.171 0.000 1.015 413 N CA 1.325 54.286 53.050 -0.149 0.000 0.862 413 N CB -0.356 38.082 38.487 -0.080 0.000 0.986 413 N HN 0.451 nan 8.380 nan 0.000 0.429 414 Q N -0.302 119.396 119.800 -0.170 0.000 2.167 414 Q HA 0.035 4.376 4.340 0.001 0.000 0.202 414 Q C 1.972 177.840 176.000 -0.220 0.000 0.970 414 Q CA 1.385 57.116 55.803 -0.119 0.000 0.855 414 Q CB -0.260 28.489 28.738 0.018 0.000 0.911 414 Q HN 0.497 nan 8.270 nan 0.000 0.438 415 G N 0.680 109.110 108.800 -0.617 0.000 2.777 415 G HA2 -0.107 3.854 3.960 0.001 0.000 0.211 415 G HA3 -0.107 3.854 3.960 0.001 0.000 0.211 415 G C 1.646 176.291 174.900 -0.426 0.000 1.149 415 G CA 0.742 45.379 45.100 -0.773 0.000 0.785 415 G HN 0.369 nan 8.290 nan 0.000 0.536 416 K N -0.137 120.058 120.400 -0.341 0.000 2.155 416 K HA 0.042 4.363 4.320 0.001 0.000 0.203 416 K C 2.267 178.788 176.600 -0.132 0.000 1.052 416 K CA 1.221 57.385 56.287 -0.205 0.000 0.948 416 K CB -1.184 31.218 32.500 -0.164 0.000 0.728 416 K HN 0.345 nan 8.250 nan 0.000 0.448 417 C N 0.173 119.402 119.300 -0.119 0.000 2.435 417 C HA 0.137 4.598 4.460 0.001 0.000 0.279 417 C C 1.239 176.188 174.990 -0.068 0.000 1.321 417 C CA -0.232 58.738 59.018 -0.080 0.000 1.752 417 C CB -0.417 27.281 27.740 -0.069 0.000 1.959 417 C HN 0.440 nan 8.230 nan 0.000 0.500 418 V N 1.036 120.908 119.914 -0.071 0.000 2.732 418 V HA 0.093 4.214 4.120 0.001 0.000 0.297 418 V C 0.535 176.591 176.094 -0.064 0.000 1.060 418 V CA 0.035 62.305 62.300 -0.049 0.000 1.038 418 V CB 1.060 32.873 31.823 -0.016 0.000 1.003 418 V HN 0.333 nan 8.190 nan 0.000 0.481 419 E N 2.031 122.190 120.200 -0.068 0.000 2.594 419 E HA 0.384 4.735 4.350 0.001 0.000 0.300 419 E C 0.954 177.457 176.600 -0.161 0.000 1.568 419 E CA 0.665 57.009 56.400 -0.092 0.000 1.811 419 E CB -0.522 29.132 29.700 -0.077 0.000 1.458 419 E HN 1.003 nan 8.360 nan 0.000 0.470 420 G N 0.519 109.232 108.800 -0.145 0.000 3.272 420 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 420 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 420 G C 0.969 175.840 174.900 -0.050 0.000 0.952 420 G CA -0.124 44.847 45.100 -0.214 0.000 0.833 420 G HN 0.257 nan 8.290 nan 0.000 0.608 421 M N 0.674 120.289 119.600 0.024 0.000 2.358 421 M HA 0.016 4.497 4.480 0.001 0.000 0.264 421 M C 2.494 178.941 176.300 0.245 0.000 1.064 421 M CA 1.511 56.935 55.300 0.207 0.000 1.093 421 M CB -0.496 32.240 32.600 0.226 0.000 1.401 421 M HN 0.203 nan 8.290 nan 0.000 0.440 422 V N 1.522 121.457 119.914 0.035 0.000 2.261 422 V HA -0.277 3.844 4.120 0.001 0.000 0.246 422 V C 1.970 178.155 176.094 0.151 0.000 1.047 422 V CA 2.270 64.587 62.300 0.028 0.000 1.015 422 V CB -0.378 31.417 31.823 -0.046 0.000 0.642 422 V HN 0.532 nan 8.190 nan 0.000 0.446 423 E N 0.398 120.670 120.200 0.120 0.000 2.070 423 E HA -0.242 4.109 4.350 0.001 0.000 0.197 423 E C 2.187 178.879 176.600 0.154 0.000 1.004 423 E CA 2.030 58.508 56.400 0.131 0.000 0.805 423 E CB -0.374 29.403 29.700 0.128 0.000 0.744 423 E HN 0.663 nan 8.360 nan 0.000 0.451 424 I N 0.181 120.858 120.570 0.179 0.000 2.315 424 I HA -0.196 3.974 4.170 0.001 0.000 0.248 424 I C 2.214 178.402 176.117 0.118 0.000 1.117 424 I CA 0.990 62.367 61.300 0.128 0.000 1.404 424 I CB -0.580 37.508 38.000 0.146 0.000 1.071 424 I HN -0.013 nan 8.210 nan 0.000 0.419 425 F N 2.293 122.262 119.950 0.033 0.000 2.046 425 F HA -0.265 4.263 4.527 0.002 0.000 0.297 425 F C 2.433 178.235 175.800 0.003 0.000 1.123 425 F CA 2.074 60.086 58.000 0.020 0.000 1.199 425 F CB -0.504 38.517 39.000 0.036 0.000 0.972 425 F HN 0.112 nan 8.300 nan 0.000 0.474 426 D N -0.083 120.455 120.400 0.230 0.000 2.104 426 D HA -0.225 4.416 4.640 0.001 0.000 0.194 426 D C 2.287 178.644 176.300 0.094 0.000 0.994 426 D CA 1.951 56.034 54.000 0.138 0.000 0.830 426 D CB -0.559 40.312 40.800 0.118 0.000 0.959 426 D HN 0.312 nan 8.370 nan 0.000 0.452 427 M N 0.007 119.666 119.600 0.099 0.000 2.175 427 M HA -0.060 4.421 4.480 0.001 0.000 0.264 427 M C 2.466 178.729 176.300 -0.061 0.000 1.063 427 M CA 0.928 56.292 55.300 0.107 0.000 1.119 427 M CB -0.343 32.349 32.600 0.153 0.000 1.377 427 M HN -0.047 nan 8.290 nan 0.000 0.415 428 L N 0.650 121.808 121.223 -0.107 0.000 1.989 428 L HA -0.231 4.109 4.340 0.001 0.000 0.211 428 L C 2.522 179.300 176.870 -0.152 0.000 1.071 428 L CA 1.460 56.189 54.840 -0.185 0.000 0.749 428 L CB -0.648 41.263 42.059 -0.247 0.000 0.890 428 L HN 0.333 nan 8.230 nan 0.000 0.431 429 L N -0.646 120.524 121.223 -0.089 0.000 2.079 429 L HA -0.223 4.117 4.340 0.001 0.000 0.210 429 L C 2.782 179.628 176.870 -0.041 0.000 1.081 429 L CA 1.184 55.993 54.840 -0.052 0.000 0.752 429 L CB -0.667 41.405 42.059 0.022 0.000 0.896 429 L HN 0.267 nan 8.230 nan 0.000 0.433 430 A N -0.446 122.366 122.820 -0.013 0.000 1.930 430 A HA -0.156 4.165 4.320 0.001 0.000 0.217 430 A C 2.347 179.896 177.584 -0.058 0.000 1.175 430 A CA 2.044 54.082 52.037 0.001 0.000 0.627 430 A CB -0.759 18.285 19.000 0.074 0.000 0.815 430 A HN 0.430 nan 8.150 nan 0.000 0.443 431 T N -0.833 113.641 114.554 -0.134 0.000 2.857 431 T HA -0.098 4.253 4.350 0.001 0.000 0.266 431 T C 2.165 176.568 174.700 -0.495 0.000 1.048 431 T CA 1.338 63.227 62.100 -0.351 0.000 1.139 431 T CB -0.387 68.203 68.868 -0.463 0.000 0.874 431 T HN 0.387 nan 8.240 nan 0.000 0.455 432 S N 1.273 116.823 115.700 -0.250 0.000 2.368 432 S HA -0.183 4.287 4.470 0.001 0.000 0.226 432 S C 2.437 177.032 174.600 -0.008 0.000 1.044 432 S CA 1.711 59.874 58.200 -0.061 0.000 1.062 432 S CB -0.619 62.552 63.200 -0.049 0.000 0.931 432 S HN 0.531 nan 8.310 nan 0.000 0.440 433 S N 0.984 116.663 115.700 -0.034 0.000 2.370 433 S HA -0.112 4.359 4.470 0.001 0.000 0.226 433 S C 1.956 176.564 174.600 0.014 0.000 1.033 433 S CA 1.222 59.419 58.200 -0.004 0.000 1.011 433 S CB -0.457 62.737 63.200 -0.009 0.000 0.852 433 S HN 0.304 nan 8.310 nan 0.000 0.457 434 R N 1.197 121.679 120.500 -0.029 0.000 2.080 434 R HA -0.021 4.320 4.340 0.001 0.000 0.236 434 R C 1.806 178.182 176.300 0.127 0.000 1.137 434 R CA 1.516 57.615 56.100 -0.002 0.000 0.943 434 R CB -1.376 28.870 30.300 -0.091 0.000 0.846 434 R HN 0.362 nan 8.270 nan 0.000 0.431 435 F N 0.708 120.693 119.950 0.059 0.000 2.091 435 F HA -0.132 4.396 4.527 0.002 0.000 0.299 435 F C 2.489 178.322 175.800 0.055 0.000 1.103 435 F CA 1.512 59.558 58.000 0.077 0.000 1.228 435 F CB -1.002 38.060 39.000 0.104 0.000 0.984 435 F HN 0.125 nan 8.300 nan 0.000 0.477 436 R N 0.119 120.750 120.500 0.219 0.000 2.097 436 R HA -0.225 4.116 4.340 0.001 0.000 0.236 436 R C 2.306 178.657 176.300 0.085 0.000 1.135 436 R CA 2.158 58.320 56.100 0.104 0.000 0.934 436 R CB -0.327 30.000 30.300 0.046 0.000 0.846 436 R HN 0.218 nan 8.270 nan 0.000 0.431 437 M N 0.183 119.829 119.600 0.077 0.000 2.088 437 M HA -0.261 4.220 4.480 0.001 0.000 0.256 437 M C 2.265 178.606 176.300 0.069 0.000 1.071 437 M CA 2.069 57.404 55.300 0.058 0.000 1.097 437 M CB -0.423 32.206 32.600 0.048 0.000 1.315 437 M HN 0.252 nan 8.290 nan 0.000 0.406 438 M N -0.333 119.329 119.600 0.103 0.000 2.630 438 M HA 0.094 4.574 4.480 0.001 0.000 0.254 438 M C 0.275 176.629 176.300 0.090 0.000 1.092 438 M CA 0.340 55.699 55.300 0.099 0.000 1.087 438 M CB -0.798 31.880 32.600 0.131 0.000 1.453 438 M HN 0.329 nan 8.290 nan 0.000 0.509 439 N N 1.898 120.654 118.700 0.093 0.000 2.771 439 N HA -0.146 4.595 4.740 0.001 0.000 0.249 439 N C -1.051 174.513 175.510 0.089 0.000 1.069 439 N CA 0.130 53.225 53.050 0.074 0.000 0.688 439 N CB -1.145 37.371 38.487 0.049 0.000 0.928 439 N HN 0.394 nan 8.380 nan 0.000 0.551 440 L N 1.418 122.712 121.223 0.119 0.000 2.562 440 L HA 0.144 4.485 4.340 0.001 0.000 0.271 440 L C 0.430 177.406 176.870 0.177 0.000 1.167 440 L CA 0.595 55.494 54.840 0.098 0.000 0.917 440 L CB 0.444 42.501 42.059 -0.002 0.000 1.187 440 L HN 0.188 nan 8.230 nan 0.000 0.482 441 Q N 3.630 123.497 119.800 0.111 0.000 2.293 441 Q HA 0.230 4.570 4.340 0.001 0.000 0.251 441 Q C 1.211 177.254 176.000 0.072 0.000 0.930 441 Q CA 0.535 56.419 55.803 0.134 0.000 0.893 441 Q CB 1.169 29.949 28.738 0.069 0.000 1.215 441 Q HN 0.860 nan 8.270 nan 0.000 0.425 442 G N 2.231 111.113 108.800 0.137 0.000 2.469 442 G HA2 -0.313 3.647 3.960 0.001 0.000 0.220 442 G HA3 -0.313 3.647 3.960 0.001 0.000 0.220 442 G C 1.049 175.888 174.900 -0.101 0.000 1.136 442 G CA 0.897 45.916 45.100 -0.135 0.000 0.759 442 G HN 0.597 nan 8.290 nan 0.000 0.562 443 E N 0.169 120.355 120.200 -0.023 0.000 2.204 443 E HA 0.002 4.353 4.350 0.001 0.000 0.194 443 E C 2.432 178.998 176.600 -0.056 0.000 0.989 443 E CA 0.907 57.292 56.400 -0.026 0.000 0.824 443 E CB -0.001 29.705 29.700 0.009 0.000 0.756 443 E HN 0.607 nan 8.360 nan 0.000 0.477 444 E N -0.405 119.759 120.200 -0.059 0.000 2.158 444 E HA -0.121 4.230 4.350 0.001 0.000 0.191 444 E C 1.614 178.129 176.600 -0.141 0.000 0.982 444 E CA 0.476 56.832 56.400 -0.073 0.000 0.823 444 E CB -0.098 29.575 29.700 -0.046 0.000 0.766 444 E HN 0.240 nan 8.360 nan 0.000 0.468 445 F N 1.896 121.613 119.950 -0.387 0.000 2.102 445 F HA -0.222 4.306 4.527 0.001 0.000 0.298 445 F C 2.106 177.658 175.800 -0.414 0.000 1.105 445 F CA 1.511 59.175 58.000 -0.560 0.000 1.239 445 F CB -0.490 37.837 39.000 -1.121 0.000 0.991 445 F HN -0.100 nan 8.300 nan 0.000 0.474 446 V N -1.496 118.043 119.914 -0.626 0.000 2.490 446 V HA -0.257 3.864 4.120 0.001 0.000 0.250 446 V C 2.454 178.339 176.094 -0.348 0.000 1.061 446 V CA 1.579 63.513 62.300 -0.609 0.000 1.064 446 V CB -2.064 29.614 31.823 -0.241 0.000 0.670 446 V HN 0.558 nan 8.190 nan 0.000 0.461 447 C N 0.505 119.664 119.300 -0.235 0.000 2.442 447 C HA -0.029 4.431 4.460 0.001 0.000 0.279 447 C C 2.751 177.659 174.990 -0.137 0.000 1.237 447 C CA 1.374 60.315 59.018 -0.128 0.000 1.722 447 C CB -1.186 26.507 27.740 -0.078 0.000 2.056 447 C HN 0.595 nan 8.230 nan 0.000 0.469 448 L N 0.764 121.877 121.223 -0.183 0.000 2.079 448 L HA -0.189 4.151 4.340 0.001 0.000 0.210 448 L C 2.642 179.421 176.870 -0.153 0.000 1.081 448 L CA 1.592 56.356 54.840 -0.127 0.000 0.752 448 L CB -0.759 41.242 42.059 -0.096 0.000 0.896 448 L HN 0.392 nan 8.230 nan 0.000 0.433 449 K N -0.363 119.831 120.400 -0.344 0.000 2.147 449 K HA -0.142 4.178 4.320 0.001 0.000 0.205 449 K C 2.270 178.890 176.600 0.032 0.000 1.049 449 K CA 1.289 57.404 56.287 -0.287 0.000 0.936 449 K CB 0.093 32.176 32.500 -0.695 0.000 0.722 449 K HN 0.160 nan 8.250 nan 0.000 0.446 450 S N 0.982 116.716 115.700 0.057 0.000 2.345 450 S HA -0.015 4.456 4.470 0.001 0.000 0.219 450 S C 1.791 176.412 174.600 0.035 0.000 1.031 450 S CA 0.852 59.116 58.200 0.106 0.000 0.984 450 S CB -0.118 63.093 63.200 0.018 0.000 0.874 450 S HN 0.263 nan 8.310 nan 0.000 0.451 451 I N 1.455 122.030 120.570 0.009 0.000 2.300 451 I HA -0.241 3.930 4.170 0.001 0.000 0.252 451 I C 1.713 177.848 176.117 0.030 0.000 1.119 451 I CA 1.293 62.603 61.300 0.017 0.000 1.384 451 I CB -0.425 37.584 38.000 0.015 0.000 1.062 451 I HN 0.299 nan 8.210 nan 0.000 0.426 452 I N -0.345 120.247 120.570 0.036 0.000 2.876 452 I HA -0.192 3.979 4.170 0.001 0.000 0.264 452 I C 2.261 178.410 176.117 0.054 0.000 1.204 452 I CA 0.411 61.736 61.300 0.042 0.000 1.485 452 I CB 0.009 38.029 38.000 0.033 0.000 1.103 452 I HN 0.236 nan 8.210 nan 0.000 0.446 453 L N 0.631 121.896 121.223 0.070 0.000 2.095 453 L HA -0.062 4.279 4.340 0.001 0.000 0.204 453 L C 2.106 179.003 176.870 0.045 0.000 1.080 453 L CA 1.887 56.750 54.840 0.038 0.000 0.759 453 L CB -0.334 41.684 42.059 -0.068 0.000 0.914 453 L HN 0.110 nan 8.230 nan 0.000 0.439 454 L N -0.753 120.494 121.223 0.039 0.000 2.209 454 L HA -0.056 4.284 4.340 0.001 0.000 0.207 454 L C 1.967 178.845 176.870 0.014 0.000 1.094 454 L CA 1.141 56.012 54.840 0.052 0.000 0.790 454 L CB -0.380 41.688 42.059 0.015 0.000 0.932 454 L HN 0.378 nan 8.230 nan 0.000 0.447 455 N N -1.081 117.623 118.700 0.006 0.000 2.463 455 N HA -0.123 4.618 4.740 0.001 0.000 0.181 455 N C 1.953 177.437 175.510 -0.044 0.000 1.078 455 N CA 0.431 53.462 53.050 -0.032 0.000 0.902 455 N CB 0.283 38.784 38.487 0.023 0.000 0.970 455 N HN 0.115 nan 8.380 nan 0.000 0.451 456 S N -0.536 115.168 115.700 0.007 0.000 2.427 456 S HA -0.159 4.312 4.470 0.001 0.000 0.231 456 S C 1.296 175.902 174.600 0.009 0.000 1.045 456 S CA 1.830 60.038 58.200 0.013 0.000 1.154 456 S CB -0.602 62.621 63.200 0.039 0.000 1.093 456 S HN 0.438 nan 8.310 nan 0.000 0.422 457 G N -0.240 108.615 108.800 0.091 0.000 4.543 457 G HA2 0.475 4.436 3.960 0.001 0.000 0.286 457 G HA3 0.475 4.436 3.960 0.001 0.000 0.286 457 G C 0.718 175.760 174.900 0.237 0.000 1.112 457 G CA 0.274 45.556 45.100 0.303 0.000 0.870 457 G HN 0.409 nan 8.290 nan 0.000 0.540 458 V N 0.262 120.023 119.914 -0.255 0.000 2.215 458 V HA -0.222 3.899 4.120 0.001 0.000 0.246 458 V C 1.729 177.294 176.094 -0.882 0.000 1.047 458 V CA 1.295 63.137 62.300 -0.764 0.000 0.999 458 V CB -1.168 30.117 31.823 -0.898 0.000 0.635 458 V HN 0.473 nan 8.190 nan 0.000 0.450 459 Y N 1.466 121.640 120.300 -0.210 0.000 2.922 459 Y HA 0.331 4.882 4.550 0.001 0.000 0.379 459 Y C 0.962 176.799 175.900 -0.105 0.000 1.057 459 Y CA 0.305 58.312 58.100 -0.156 0.000 1.687 459 Y CB -1.521 36.909 38.460 -0.051 0.000 1.707 459 Y HN 0.286 nan 8.280 nan 0.000 0.462 460 T N -2.364 112.137 114.554 -0.088 0.000 3.918 460 T HA 0.087 4.437 4.350 0.001 0.000 0.318 460 T C 0.787 175.513 174.700 0.043 0.000 0.885 460 T CA -0.275 61.863 62.100 0.062 0.000 0.947 460 T CB -0.502 68.479 68.868 0.187 0.000 1.170 460 T HN 0.040 nan 8.240 nan 0.000 0.612 461 F N 1.551 121.384 119.950 -0.194 0.000 1.982 461 F HA 0.232 4.760 4.527 0.001 0.000 0.296 461 F C 1.877 177.592 175.800 -0.143 0.000 1.199 461 F CA 1.021 58.818 58.000 -0.339 0.000 1.174 461 F CB -0.528 38.358 39.000 -0.190 0.000 0.963 461 F HN 0.223 nan 8.300 nan 0.000 0.495 462 L N -3.998 117.326 121.223 0.168 0.000 1.316 462 L HA 0.183 4.523 4.340 0.001 0.000 0.075 462 L C -0.086 176.826 176.870 0.072 0.000 1.511 462 L CA 0.640 55.534 54.840 0.091 0.000 1.115 462 L CB -0.060 42.036 42.059 0.061 0.000 2.255 462 L HN 0.089 nan 8.230 nan 0.000 0.443 463 S N -1.356 114.387 115.700 0.073 0.000 2.599 463 S HA 0.538 5.009 4.470 0.001 0.000 0.294 463 S C -0.164 174.479 174.600 0.072 0.000 1.094 463 S CA 0.174 58.406 58.200 0.054 0.000 0.931 463 S CB 1.843 65.059 63.200 0.027 0.000 1.093 463 S HN 0.181 nan 8.310 nan 0.000 0.488 464 S N 2.457 118.190 115.700 0.055 0.000 2.582 464 S HA 0.229 4.700 4.470 0.001 0.000 0.249 464 S C 1.060 175.687 174.600 0.044 0.000 1.072 464 S CA 0.070 58.305 58.200 0.058 0.000 1.115 464 S CB -1.383 61.846 63.200 0.048 0.000 0.790 464 S HN 0.884 nan 8.310 nan 0.000 0.459 465 T N 0.597 115.173 114.554 0.036 0.000 5.309 465 T HA -0.033 4.318 4.350 0.001 0.000 0.457 465 T C 1.333 176.045 174.700 0.021 0.000 0.956 465 T CA 0.258 62.370 62.100 0.020 0.000 0.961 465 T CB -0.397 68.474 68.868 0.005 0.000 1.240 465 T HN 0.197 nan 8.240 nan 0.000 0.411 466 L N 0.389 121.619 121.223 0.010 0.000 2.084 466 L HA 0.316 4.657 4.340 0.001 0.000 0.202 466 L C 2.575 179.454 176.870 0.015 0.000 1.074 466 L CA 1.783 56.629 54.840 0.010 0.000 0.757 466 L CB -1.305 40.754 42.059 -0.000 0.000 0.918 466 L HN 0.541 nan 8.230 nan 0.000 0.444 467 K N -0.953 119.452 120.400 0.008 0.000 2.062 467 K HA -0.022 4.299 4.320 0.001 0.000 0.205 467 K C 2.382 179.007 176.600 0.042 0.000 1.051 467 K CA 1.328 57.621 56.287 0.010 0.000 0.941 467 K CB -0.564 31.927 32.500 -0.014 0.000 0.719 467 K HN 0.214 nan 8.250 nan 0.000 0.440 468 S N 0.141 115.877 115.700 0.060 0.000 2.387 468 S HA -0.146 4.324 4.470 0.001 0.000 0.230 468 S C 1.760 176.438 174.600 0.129 0.000 1.035 468 S CA 1.281 59.563 58.200 0.136 0.000 1.014 468 S CB -0.282 63.009 63.200 0.152 0.000 0.836 468 S HN 0.270 nan 8.310 nan 0.000 0.466 469 L N 1.049 122.323 121.223 0.084 0.000 2.056 469 L HA -0.056 4.285 4.340 0.001 0.000 0.207 469 L C 2.254 179.171 176.870 0.079 0.000 1.078 469 L CA 1.723 56.609 54.840 0.076 0.000 0.749 469 L CB -0.363 41.728 42.059 0.054 0.000 0.901 469 L HN 0.321 nan 8.230 nan 0.000 0.433 470 E N -1.317 118.921 120.200 0.064 0.000 2.216 470 E HA -0.135 4.216 4.350 0.001 0.000 0.192 470 E C 1.961 178.613 176.600 0.086 0.000 0.988 470 E CA 0.525 56.961 56.400 0.059 0.000 0.834 470 E CB 0.048 29.764 29.700 0.026 0.000 0.772 470 E HN 0.400 nan 8.360 nan 0.000 0.479 471 E N 1.381 121.638 120.200 0.095 0.000 2.008 471 E HA -0.096 4.254 4.350 0.001 0.000 0.191 471 E C 1.960 178.630 176.600 0.117 0.000 0.986 471 E CA 0.812 57.286 56.400 0.123 0.000 0.807 471 E CB -0.075 29.698 29.700 0.122 0.000 0.766 471 E HN 0.142 nan 8.360 nan 0.000 0.450 472 K N 0.924 121.391 120.400 0.112 0.000 2.113 472 K HA -0.212 4.109 4.320 0.001 0.000 0.208 472 K C 1.831 178.344 176.600 -0.145 0.000 1.047 472 K CA 1.582 57.810 56.287 -0.098 0.000 0.928 472 K CB -0.262 32.206 32.500 -0.053 0.000 0.716 472 K HN 0.101 nan 8.250 nan 0.000 0.446 473 D N 0.289 120.734 120.400 0.074 0.000 2.264 473 D HA -0.179 4.462 4.640 0.001 0.000 0.208 473 D C 1.822 178.203 176.300 0.135 0.000 0.966 473 D CA 1.168 55.256 54.000 0.147 0.000 0.864 473 D CB 0.078 40.956 40.800 0.129 0.000 0.933 473 D HN 0.293 nan 8.370 nan 0.000 0.499 474 H N -0.369 118.698 119.070 -0.005 0.000 2.399 474 H HA 0.193 4.749 4.556 0.001 0.000 0.300 474 H C 2.046 177.357 175.328 -0.027 0.000 1.048 474 H CA 1.092 57.136 56.048 -0.007 0.000 1.370 474 H CB -0.421 29.331 29.762 -0.016 0.000 1.428 474 H HN 0.131 nan 8.280 nan 0.000 0.534 475 I N 0.559 120.950 120.570 -0.298 0.000 2.118 475 I HA -0.369 3.801 4.170 0.001 0.000 0.241 475 I C 2.148 178.126 176.117 -0.231 0.000 1.070 475 I CA 1.667 62.757 61.300 -0.351 0.000 1.327 475 I CB -0.349 37.451 38.000 -0.332 0.000 1.034 475 I HN 0.440 nan 8.210 nan 0.000 0.405 476 H N 0.759 119.808 119.070 -0.035 0.000 2.489 476 H HA -0.084 4.472 4.556 0.001 0.000 0.295 476 H C 2.218 177.543 175.328 -0.005 0.000 1.082 476 H CA 1.081 57.130 56.048 0.003 0.000 1.295 476 H CB -0.256 29.532 29.762 0.043 0.000 1.380 476 H HN 0.431 nan 8.280 nan 0.000 0.548 477 R N -0.086 120.455 120.500 0.068 0.000 2.189 477 R HA 0.038 4.379 4.340 0.001 0.000 0.203 477 R C 2.312 178.611 176.300 -0.002 0.000 1.012 477 R CA 0.555 56.688 56.100 0.056 0.000 1.015 477 R CB 0.177 30.537 30.300 0.100 0.000 0.938 477 R HN 0.061 nan 8.270 nan 0.000 0.472 478 V N 1.940 121.787 119.914 -0.113 0.000 2.237 478 V HA -0.247 3.874 4.120 0.001 0.000 0.245 478 V C 2.376 178.450 176.094 -0.033 0.000 1.046 478 V CA 1.716 63.955 62.300 -0.102 0.000 1.007 478 V CB -0.640 31.067 31.823 -0.194 0.000 0.638 478 V HN 0.197 nan 8.190 nan 0.000 0.445 479 L N 0.132 121.344 121.223 -0.018 0.000 2.043 479 L HA -0.269 4.072 4.340 0.001 0.000 0.212 479 L C 2.370 179.261 176.870 0.036 0.000 1.075 479 L CA 1.914 56.767 54.840 0.022 0.000 0.752 479 L CB -0.875 41.221 42.059 0.062 0.000 0.891 479 L HN 0.334 nan 8.230 nan 0.000 0.432 480 D N -0.394 120.034 120.400 0.046 0.000 2.182 480 D HA -0.201 4.440 4.640 0.001 0.000 0.201 480 D C 2.143 178.462 176.300 0.032 0.000 0.986 480 D CA 1.090 55.116 54.000 0.043 0.000 0.847 480 D CB 0.012 40.842 40.800 0.049 0.000 0.942 480 D HN 0.189 nan 8.370 nan 0.000 0.467 481 K N 0.155 120.568 120.400 0.023 0.000 2.007 481 K HA 0.015 4.336 4.320 0.001 0.000 0.206 481 K C 2.021 178.629 176.600 0.014 0.000 1.047 481 K CA 0.657 56.953 56.287 0.016 0.000 0.937 481 K CB -0.089 32.418 32.500 0.011 0.000 0.718 481 K HN 0.060 nan 8.250 nan 0.000 0.438 482 I N 0.524 121.100 120.570 0.009 0.000 2.208 482 I HA -0.311 3.860 4.170 0.001 0.000 0.245 482 I C 2.071 178.201 176.117 0.021 0.000 1.097 482 I CA 1.425 62.730 61.300 0.008 0.000 1.363 482 I CB -0.668 37.332 38.000 -0.000 0.000 1.051 482 I HN 0.232 nan 8.210 nan 0.000 0.413 483 T N 0.557 115.128 114.554 0.029 0.000 2.699 483 T HA -0.224 4.127 4.350 0.001 0.000 0.268 483 T C 1.326 176.055 174.700 0.047 0.000 1.036 483 T CA 2.172 64.296 62.100 0.039 0.000 1.147 483 T CB -0.383 68.510 68.868 0.042 0.000 0.862 483 T HN 0.422 nan 8.240 nan 0.000 0.446 484 D N 0.075 120.501 120.400 0.043 0.000 2.234 484 D HA 0.016 4.657 4.640 0.001 0.000 0.205 484 D C 2.237 178.576 176.300 0.064 0.000 0.962 484 D CA 0.711 54.743 54.000 0.053 0.000 0.855 484 D CB -0.338 40.485 40.800 0.039 0.000 0.951 484 D HN 0.270 nan 8.370 nan 0.000 0.500 485 T N 0.780 115.362 114.554 0.047 0.000 2.635 485 T HA -0.169 4.182 4.350 0.001 0.000 0.267 485 T C 1.996 176.751 174.700 0.091 0.000 1.040 485 T CA 0.825 62.959 62.100 0.056 0.000 1.156 485 T CB -0.436 68.449 68.868 0.028 0.000 0.863 485 T HN 0.091 nan 8.240 nan 0.000 0.430 486 L N 0.251 121.509 121.223 0.059 0.000 1.989 486 L HA -0.103 4.238 4.340 0.001 0.000 0.211 486 L C 2.482 179.386 176.870 0.057 0.000 1.071 486 L CA 1.002 55.870 54.840 0.047 0.000 0.749 486 L CB -0.502 41.576 42.059 0.031 0.000 0.890 486 L HN 0.208 nan 8.230 nan 0.000 0.431 487 I N -0.336 120.275 120.570 0.069 0.000 2.194 487 I HA -0.368 3.802 4.170 0.001 0.000 0.246 487 I C 2.543 178.699 176.117 0.066 0.000 1.093 487 I CA 1.888 63.227 61.300 0.064 0.000 1.355 487 I CB -1.245 36.805 38.000 0.084 0.000 1.046 487 I HN 0.448 nan 8.210 nan 0.000 0.413 488 H N 0.552 119.628 119.070 0.010 0.000 2.423 488 H HA -0.079 4.478 4.556 0.001 0.000 0.297 488 H C 2.190 177.520 175.328 0.003 0.000 1.075 488 H CA 1.443 57.495 56.048 0.007 0.000 1.342 488 H CB -0.134 29.634 29.762 0.009 0.000 1.395 488 H HN 0.256 nan 8.280 nan 0.000 0.530 489 L N -0.349 120.826 121.223 -0.081 0.000 1.994 489 L HA -0.191 4.150 4.340 0.001 0.000 0.208 489 L C 2.526 179.325 176.870 -0.119 0.000 1.071 489 L CA 1.861 56.630 54.840 -0.118 0.000 0.745 489 L CB -0.329 41.726 42.059 -0.005 0.000 0.892 489 L HN 0.425 nan 8.230 nan 0.000 0.431 490 M N -1.009 118.552 119.600 -0.065 0.000 2.254 490 M HA -0.063 4.418 4.480 0.001 0.000 0.265 490 M C 2.435 178.687 176.300 -0.080 0.000 1.066 490 M CA 1.441 56.707 55.300 -0.057 0.000 1.123 490 M CB -0.579 32.003 32.600 -0.031 0.000 1.388 490 M HN 0.240 nan 8.290 nan 0.000 0.425 491 A N 1.195 123.960 122.820 -0.091 0.000 1.845 491 A HA -0.181 4.140 4.320 0.001 0.000 0.215 491 A C 2.299 179.809 177.584 -0.122 0.000 1.195 491 A CA 1.861 53.845 52.037 -0.088 0.000 0.616 491 A CB -0.765 18.207 19.000 -0.046 0.000 0.832 491 A HN 0.398 nan 8.150 nan 0.000 0.443 492 K N -0.158 120.101 120.400 -0.234 0.000 2.077 492 K HA -0.249 4.072 4.320 0.001 0.000 0.213 492 K C 2.104 178.627 176.600 -0.127 0.000 1.051 492 K CA 1.743 57.889 56.287 -0.236 0.000 0.929 492 K CB -0.476 31.776 32.500 -0.414 0.000 0.715 492 K HN 0.394 nan 8.250 nan 0.000 0.451 493 A N 0.005 122.756 122.820 -0.115 0.000 2.032 493 A HA -0.096 4.225 4.320 0.001 0.000 0.221 493 A C 1.391 178.945 177.584 -0.051 0.000 1.165 493 A CA 2.046 54.042 52.037 -0.068 0.000 0.645 493 A CB -0.698 18.269 19.000 -0.055 0.000 0.807 493 A HN 0.685 nan 8.150 nan 0.000 0.453 494 G N -1.867 106.899 108.800 -0.056 0.000 2.215 494 G HA2 -0.136 3.824 3.960 0.001 0.000 0.198 494 G HA3 -0.136 3.824 3.960 0.001 0.000 0.198 494 G C -0.139 174.737 174.900 -0.039 0.000 1.047 494 G CA 0.037 45.112 45.100 -0.042 0.000 0.747 494 G HN 0.452 nan 8.290 nan 0.000 0.495 495 L N 1.338 122.532 121.223 -0.049 0.000 2.418 495 L HA 0.484 4.825 4.340 0.001 0.000 0.265 495 L C 1.615 178.448 176.870 -0.062 0.000 1.143 495 L CA -0.251 54.559 54.840 -0.051 0.000 0.809 495 L CB 0.698 42.722 42.059 -0.060 0.000 1.124 495 L HN 0.419 nan 8.230 nan 0.000 0.456 496 T N -0.752 113.768 114.554 -0.056 0.000 2.903 496 T HA 0.107 4.457 4.350 0.001 0.000 0.314 496 T C 1.312 175.934 174.700 -0.130 0.000 1.078 496 T CA -0.563 61.499 62.100 -0.065 0.000 1.114 496 T CB 0.806 69.650 68.868 -0.040 0.000 0.987 496 T HN 0.424 nan 8.240 nan 0.000 0.548 497 L N 1.149 122.281 121.223 -0.153 0.000 2.081 497 L HA -0.182 4.159 4.340 0.001 0.000 0.212 497 L C 3.188 179.660 176.870 -0.664 0.000 1.080 497 L CA 1.878 56.506 54.840 -0.354 0.000 0.754 497 L CB -0.647 41.309 42.059 -0.173 0.000 0.893 497 L HN 0.890 nan 8.230 nan 0.000 0.433 498 Q N -0.278 119.389 119.800 -0.222 0.000 2.112 498 Q HA -0.299 4.042 4.340 0.001 0.000 0.206 498 Q C 2.143 178.094 176.000 -0.081 0.000 0.987 498 Q CA 1.941 57.720 55.803 -0.039 0.000 0.858 498 Q CB -0.080 28.677 28.738 0.032 0.000 0.905 498 Q HN 0.570 nan 8.270 nan 0.000 0.420 499 Q N -0.455 119.282 119.800 -0.106 0.000 2.230 499 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 499 Q C 2.033 177.980 176.000 -0.088 0.000 0.963 499 Q CA 1.209 56.973 55.803 -0.065 0.000 0.866 499 Q CB 0.138 28.847 28.738 -0.049 0.000 0.931 499 Q HN 0.533 nan 8.270 nan 0.000 0.452 500 Q N -0.522 119.158 119.800 -0.200 0.000 2.123 500 Q HA -0.138 4.203 4.340 0.001 0.000 0.199 500 Q C 1.481 177.441 176.000 -0.068 0.000 0.966 500 Q CA 1.195 56.898 55.803 -0.167 0.000 0.845 500 Q CB 0.023 28.617 28.738 -0.239 0.000 0.907 500 Q HN 0.606 nan 8.270 nan 0.000 0.439 501 H N -0.182 118.899 119.070 0.018 0.000 2.428 501 H HA -0.048 4.509 4.556 0.001 0.000 0.296 501 H C 1.968 177.308 175.328 0.020 0.000 1.062 501 H CA 0.881 56.940 56.048 0.019 0.000 1.350 501 H CB 0.282 30.053 29.762 0.015 0.000 1.403 501 H HN 0.279 nan 8.280 nan 0.000 0.533 502 Q N 0.577 120.446 119.800 0.115 0.000 2.062 502 Q HA -0.094 4.246 4.340 0.001 0.000 0.196 502 Q C 2.300 178.338 176.000 0.064 0.000 0.967 502 Q CA 0.768 56.617 55.803 0.077 0.000 0.832 502 Q CB -0.014 28.755 28.738 0.052 0.000 0.899 502 Q HN 0.299 nan 8.270 nan 0.000 0.442 503 R N 1.141 121.671 120.500 0.050 0.000 2.073 503 R HA -0.167 4.174 4.340 0.001 0.000 0.234 503 R C 2.190 178.529 176.300 0.063 0.000 1.134 503 R CA 1.027 57.158 56.100 0.051 0.000 0.952 503 R CB -0.428 29.892 30.300 0.032 0.000 0.850 503 R HN 0.220 nan 8.270 nan 0.000 0.433 504 L N 0.180 121.443 121.223 0.067 0.000 2.187 504 L HA -0.047 4.293 4.340 0.001 0.000 0.213 504 L C 1.994 178.908 176.870 0.074 0.000 1.100 504 L CA 2.109 56.992 54.840 0.072 0.000 0.765 504 L CB -0.458 41.653 42.059 0.087 0.000 0.904 504 L HN 0.309 nan 8.230 nan 0.000 0.437 505 A N -0.968 121.896 122.820 0.075 0.000 1.878 505 A HA -0.138 4.183 4.320 0.001 0.000 0.213 505 A C 2.091 179.715 177.584 0.067 0.000 1.192 505 A CA 1.075 53.151 52.037 0.065 0.000 0.619 505 A CB -0.452 18.583 19.000 0.059 0.000 0.837 505 A HN 0.595 nan 8.150 nan 0.000 0.446 506 Q N 0.078 119.920 119.800 0.070 0.000 2.170 506 Q HA -0.043 4.298 4.340 0.001 0.000 0.203 506 Q C 1.884 177.948 176.000 0.106 0.000 0.976 506 Q CA 1.342 57.191 55.803 0.077 0.000 0.858 506 Q CB -0.402 28.381 28.738 0.075 0.000 0.907 506 Q HN 0.627 nan 8.270 nan 0.000 0.433 507 L N -0.007 121.283 121.223 0.112 0.000 2.007 507 L HA -0.128 4.213 4.340 0.001 0.000 0.205 507 L C 2.189 179.139 176.870 0.133 0.000 1.073 507 L CA 0.976 55.900 54.840 0.141 0.000 0.744 507 L CB -0.251 41.870 42.059 0.103 0.000 0.898 507 L HN 0.249 nan 8.230 nan 0.000 0.435 508 L N -0.599 120.682 121.223 0.097 0.000 2.291 508 L HA -0.166 4.175 4.340 0.001 0.000 0.214 508 L C 2.321 179.242 176.870 0.086 0.000 1.120 508 L CA 0.658 55.550 54.840 0.087 0.000 0.799 508 L CB -0.159 41.942 42.059 0.070 0.000 0.925 508 L HN 0.307 nan 8.230 nan 0.000 0.446 509 L N -0.606 120.665 121.223 0.080 0.000 2.291 509 L HA -0.134 4.207 4.340 0.001 0.000 0.214 509 L C 2.232 179.152 176.870 0.084 0.000 1.120 509 L CA 0.803 55.683 54.840 0.068 0.000 0.799 509 L CB -0.063 42.025 42.059 0.048 0.000 0.925 509 L HN 0.245 nan 8.230 nan 0.000 0.446 510 I N -0.477 120.161 120.570 0.113 0.000 2.676 510 I HA -0.248 3.922 4.170 0.001 0.000 0.259 510 I C 2.131 178.333 176.117 0.141 0.000 1.194 510 I CA 0.725 62.103 61.300 0.130 0.000 1.473 510 I CB -0.027 38.067 38.000 0.157 0.000 1.096 510 I HN 0.215 nan 8.210 nan 0.000 0.443 511 L N -0.006 121.298 121.223 0.134 0.000 2.265 511 L HA -0.182 4.159 4.340 0.001 0.000 0.215 511 L C 2.469 179.401 176.870 0.103 0.000 1.117 511 L CA 1.063 55.972 54.840 0.114 0.000 0.782 511 L CB -0.750 41.368 42.059 0.098 0.000 0.914 511 L HN 0.282 nan 8.230 nan 0.000 0.441 512 S N -1.837 113.929 115.700 0.109 0.000 2.387 512 S HA -0.195 4.275 4.470 0.001 0.000 0.226 512 S C 1.855 176.564 174.600 0.181 0.000 1.026 512 S CA 0.756 59.024 58.200 0.114 0.000 0.972 512 S CB -0.442 62.806 63.200 0.080 0.000 0.814 512 S HN 0.541 nan 8.310 nan 0.000 0.477 513 H N 0.842 119.944 119.070 0.054 0.000 2.389 513 H HA 0.039 4.596 4.556 0.001 0.000 0.299 513 H C 1.952 177.320 175.328 0.067 0.000 1.081 513 H CA 1.135 57.228 56.048 0.075 0.000 1.345 513 H CB -0.048 29.726 29.762 0.019 0.000 1.393 513 H HN 0.295 nan 8.280 nan 0.000 0.520 514 I N 0.501 121.079 120.570 0.014 0.000 2.179 514 I HA -0.265 3.906 4.170 0.001 0.000 0.242 514 I C 2.799 178.893 176.117 -0.037 0.000 1.088 514 I CA 1.330 62.589 61.300 -0.068 0.000 1.357 514 I CB -0.220 37.775 38.000 -0.009 0.000 1.051 514 I HN 0.158 nan 8.210 nan 0.000 0.409 515 R N 0.415 120.930 120.500 0.025 0.000 2.096 515 R HA -0.292 4.048 4.340 0.001 0.000 0.240 515 R C 2.434 178.750 176.300 0.027 0.000 1.139 515 R CA 2.161 58.271 56.100 0.017 0.000 0.952 515 R CB -0.809 29.523 30.300 0.052 0.000 0.854 515 R HN 0.489 nan 8.270 nan 0.000 0.436 516 H N -0.265 118.812 119.070 0.012 0.000 2.422 516 H HA -0.069 4.488 4.556 0.001 0.000 0.298 516 H C 1.727 177.048 175.328 -0.011 0.000 1.098 516 H CA 2.509 58.572 56.048 0.025 0.000 1.315 516 H CB -0.078 29.744 29.762 0.101 0.000 1.382 516 H HN 0.290 nan 8.280 nan 0.000 0.523 517 M N -1.030 118.447 119.600 -0.206 0.000 2.200 517 M HA -0.125 4.356 4.480 0.001 0.000 0.265 517 M C 2.637 178.790 176.300 -0.246 0.000 1.066 517 M CA 1.373 56.500 55.300 -0.288 0.000 1.127 517 M CB -0.229 32.219 32.600 -0.253 0.000 1.379 517 M HN 0.328 nan 8.290 nan 0.000 0.420 518 S N 1.296 116.875 115.700 -0.202 0.000 2.353 518 S HA -0.179 4.292 4.470 0.001 0.000 0.222 518 S C 1.699 176.162 174.600 -0.229 0.000 1.035 518 S CA 1.798 59.864 58.200 -0.223 0.000 1.025 518 S CB -0.396 62.676 63.200 -0.214 0.000 0.902 518 S HN 0.458 nan 8.310 nan 0.000 0.440 519 N N 1.328 119.912 118.700 -0.193 0.000 2.104 519 N HA -0.130 4.611 4.740 0.001 0.000 0.190 519 N C 1.729 177.109 175.510 -0.217 0.000 1.024 519 N CA 1.329 54.278 53.050 -0.168 0.000 0.853 519 N CB -0.510 37.917 38.487 -0.101 0.000 1.008 519 N HN 0.470 nan 8.380 nan 0.000 0.424 520 K N 0.677 120.902 120.400 -0.292 0.000 1.978 520 K HA -0.078 4.242 4.320 0.001 0.000 0.214 520 K C 2.139 178.472 176.600 -0.444 0.000 1.049 520 K CA 1.688 57.766 56.287 -0.348 0.000 0.939 520 K CB -0.916 31.385 32.500 -0.331 0.000 0.721 520 K HN 0.171 nan 8.250 nan 0.000 0.441 521 G N 0.823 109.448 108.800 -0.292 0.000 2.574 521 G HA2 -0.325 3.636 3.960 0.001 0.000 0.220 521 G HA3 -0.325 3.636 3.960 0.001 0.000 0.220 521 G C 1.413 176.218 174.900 -0.158 0.000 1.173 521 G CA 1.454 46.445 45.100 -0.181 0.000 0.772 521 G HN 0.196 nan 8.290 nan 0.000 0.585 522 M N 0.865 120.368 119.600 -0.163 0.000 2.108 522 M HA -0.113 4.368 4.480 0.001 0.000 0.257 522 M C 2.426 178.712 176.300 -0.023 0.000 1.071 522 M CA 1.347 56.606 55.300 -0.067 0.000 1.093 522 M CB -1.348 31.190 32.600 -0.102 0.000 1.345 522 M HN 0.455 nan 8.290 nan 0.000 0.403 523 E N -1.085 119.026 120.200 -0.148 0.000 2.171 523 E HA -0.228 4.123 4.350 0.001 0.000 0.197 523 E C 1.766 178.361 176.600 -0.008 0.000 0.997 523 E CA 1.203 57.534 56.400 -0.114 0.000 0.810 523 E CB -0.228 29.341 29.700 -0.218 0.000 0.738 523 E HN 0.660 nan 8.360 nan 0.000 0.467 524 H N -0.268 118.842 119.070 0.068 0.000 2.476 524 H HA 0.131 4.688 4.556 0.001 0.000 0.292 524 H C 2.237 177.620 175.328 0.092 0.000 1.019 524 H CA 0.168 56.258 56.048 0.070 0.000 1.330 524 H CB -0.228 29.566 29.762 0.054 0.000 1.451 524 H HN 0.079 nan 8.280 nan 0.000 0.535 525 L N 0.057 121.402 121.223 0.202 0.000 2.191 525 L HA -0.200 4.141 4.340 0.001 0.000 0.212 525 L C 1.395 178.365 176.870 0.168 0.000 1.103 525 L CA 1.202 56.158 54.840 0.192 0.000 0.769 525 L CB -0.176 42.022 42.059 0.232 0.000 0.908 525 L HN 0.192 nan 8.230 nan 0.000 0.438 526 Y N -1.850 118.506 120.300 0.092 0.000 2.468 526 Y HA -0.004 4.546 4.550 0.001 0.000 0.268 526 Y C 2.341 178.285 175.900 0.073 0.000 1.177 526 Y CA 0.357 58.504 58.100 0.079 0.000 1.265 526 Y CB 0.386 38.884 38.460 0.064 0.000 1.103 526 Y HN 0.069 nan 8.280 nan 0.000 0.522 527 S N -0.312 115.495 115.700 0.177 0.000 2.603 527 S HA 0.022 4.492 4.470 0.001 0.000 0.220 527 S C 0.623 175.263 174.600 0.066 0.000 0.967 527 S CA 0.119 58.399 58.200 0.134 0.000 0.920 527 S CB -0.289 63.014 63.200 0.172 0.000 0.773 527 S HN 0.343 nan 8.310 nan 0.000 0.529 528 M N 2.043 121.657 119.600 0.022 0.000 2.944 528 M HA 0.327 4.808 4.480 0.001 0.000 0.235 528 M C -0.460 175.773 176.300 -0.112 0.000 1.188 528 M CA -0.158 55.127 55.300 -0.025 0.000 0.688 528 M CB 1.533 34.130 32.600 -0.005 0.000 1.406 528 M HN 0.103 nan 8.290 nan 0.000 0.479 536 L N -0.374 120.851 121.223 0.003 0.000 2.012 536 L HA -0.120 4.221 4.340 0.001 0.000 0.210 536 L C 2.430 179.322 176.870 0.037 0.000 1.073 536 L CA 1.986 56.804 54.840 -0.036 0.000 0.748 536 L CB -1.614 40.410 42.059 -0.059 0.000 0.891 536 L HN 0.532 nan 8.230 nan 0.000 0.431 537 Y N 0.900 121.189 120.300 -0.018 0.000 2.128 537 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 537 Y C 2.324 178.216 175.900 -0.013 0.000 1.154 537 Y CA 2.158 60.253 58.100 -0.008 0.000 1.149 537 Y CB -0.341 38.124 38.460 0.008 0.000 0.976 537 Y HN 0.349 nan 8.280 nan 0.000 0.505 538 D N -0.484 119.977 120.400 0.102 0.000 2.309 538 D HA -0.144 4.497 4.640 0.001 0.000 0.212 538 D C 1.936 178.216 176.300 -0.033 0.000 0.968 538 D CA 0.891 54.910 54.000 0.032 0.000 0.882 538 D CB -0.246 40.583 40.800 0.047 0.000 0.918 538 D HN 0.352 nan 8.370 nan 0.000 0.503 539 L N -0.186 121.006 121.223 -0.052 0.000 2.185 539 L HA 0.091 4.432 4.340 0.001 0.000 0.198 539 L C 1.989 178.805 176.870 -0.090 0.000 1.079 539 L CA 0.903 55.703 54.840 -0.066 0.000 0.780 539 L CB -0.395 41.623 42.059 -0.069 0.000 0.955 539 L HN -0.097 nan 8.230 nan 0.000 0.462 540 L N -0.869 120.282 121.223 -0.120 0.000 2.127 540 L HA -0.234 4.106 4.340 0.001 0.000 0.211 540 L C 2.453 179.230 176.870 -0.155 0.000 1.089 540 L CA 1.131 55.896 54.840 -0.125 0.000 0.757 540 L CB -0.825 41.150 42.059 -0.139 0.000 0.899 540 L HN 0.287 nan 8.230 nan 0.000 0.434 541 L N -0.184 120.908 121.223 -0.220 0.000 2.072 541 L HA -0.147 4.194 4.340 0.001 0.000 0.205 541 L C 2.753 179.559 176.870 -0.107 0.000 1.079 541 L CA 1.400 56.120 54.840 -0.200 0.000 0.752 541 L CB -0.375 41.534 42.059 -0.251 0.000 0.906 541 L HN 0.426 nan 8.230 nan 0.000 0.436 542 E N 0.354 120.504 120.200 -0.083 0.000 2.158 542 E HA -0.174 4.176 4.350 0.001 0.000 0.191 542 E C 2.187 178.757 176.600 -0.048 0.000 0.982 542 E CA 0.808 57.176 56.400 -0.053 0.000 0.823 542 E CB 0.108 29.784 29.700 -0.041 0.000 0.766 542 E HN 0.447 nan 8.360 nan 0.000 0.468 543 M N 0.485 120.053 119.600 -0.053 0.000 2.394 543 M HA 0.143 4.624 4.480 0.001 0.000 0.266 543 M C 1.210 177.490 176.300 -0.035 0.000 1.098 543 M CA 0.338 55.613 55.300 -0.042 0.000 1.149 543 M CB 0.091 32.666 32.600 -0.041 0.000 1.369 543 M HN 0.047 nan 8.290 nan 0.000 0.450 544 L N 0.000 121.198 121.223 -0.041 0.000 2.949 544 L HA 0.000 4.341 4.340 0.001 0.000 0.249 544 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 544 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 544 L HN 0.000 nan 8.230 nan 0.000 0.502