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 3os9_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTRHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG XXXEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXX XXSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMXXXXVVP SYDLLLEMLD A 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 0.019 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 0.026 0.000 0.961 307 A N -0.270 122.570 122.820 0.032 0.000 2.390 307 A HA 0.542 4.862 4.320 -0.000 0.000 0.232 307 A C 1.256 178.835 177.584 -0.009 0.000 1.233 307 A CA 0.842 52.885 52.037 0.009 0.000 0.907 307 A CB -0.059 18.949 19.000 0.014 0.000 0.967 307 A HN 1.127 nan 8.150 nan 0.000 0.512 308 L N -0.705 120.517 121.223 -0.001 0.000 2.612 308 L HA 0.150 4.490 4.340 -0.000 0.000 0.230 308 L C 2.262 179.123 176.870 -0.016 0.000 1.140 308 L CA 0.833 55.663 54.840 -0.018 0.000 0.896 308 L CB 0.092 42.146 42.059 -0.009 0.000 1.065 308 L HN 0.502 nan 8.230 nan 0.000 0.447 309 S N -0.173 115.519 115.700 -0.013 0.000 2.523 309 S HA 0.307 4.777 4.470 -0.000 0.000 0.217 309 S C 0.844 175.430 174.600 -0.023 0.000 0.996 309 S CA -0.285 57.906 58.200 -0.015 0.000 0.921 309 S CB 0.248 63.443 63.200 -0.009 0.000 0.829 309 S HN 0.112 nan 8.310 nan 0.000 0.495 310 L N 3.162 124.368 121.223 -0.028 0.000 2.461 310 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 310 L C 1.217 178.055 176.870 -0.052 0.000 1.197 310 L CA -0.502 54.316 54.840 -0.036 0.000 0.836 310 L CB 1.084 43.122 42.059 -0.035 0.000 1.105 310 L HN 0.372 nan 8.230 nan 0.000 0.477 311 T N -0.635 113.882 114.554 -0.062 0.000 2.882 311 T HA 0.321 4.671 4.350 -0.000 0.000 0.287 311 T C 1.195 175.819 174.700 -0.127 0.000 1.014 311 T CA -0.206 61.834 62.100 -0.099 0.000 1.049 311 T CB 1.594 70.404 68.868 -0.096 0.000 1.001 311 T HN 0.665 nan 8.240 nan 0.000 0.525 312 A N 1.783 124.473 122.820 -0.216 0.000 1.927 312 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 312 A C 2.052 179.555 177.584 -0.135 0.000 1.185 312 A CA 2.027 53.932 52.037 -0.219 0.000 0.639 312 A CB -1.065 17.671 19.000 -0.440 0.000 0.820 312 A HN 0.934 nan 8.150 nan 0.000 0.451 313 D N -0.516 119.795 120.400 -0.148 0.000 2.097 313 D HA -0.153 4.486 4.640 -0.000 0.000 0.195 313 D C 2.203 178.489 176.300 -0.023 0.000 0.989 313 D CA 1.604 55.584 54.000 -0.034 0.000 0.827 313 D CB -0.456 40.337 40.800 -0.011 0.000 0.966 313 D HN 0.674 nan 8.370 nan 0.000 0.456 314 Q N -0.490 119.286 119.800 -0.039 0.000 2.224 314 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 314 Q C 2.023 178.008 176.000 -0.026 0.000 0.970 314 Q CA 0.781 56.568 55.803 -0.026 0.000 0.865 314 Q CB -0.077 28.643 28.738 -0.029 0.000 0.922 314 Q HN 0.186 nan 8.270 nan 0.000 0.445 315 M N 0.149 119.727 119.600 -0.036 0.000 2.099 315 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 315 M C 1.895 178.182 176.300 -0.021 0.000 1.067 315 M CA 1.397 56.676 55.300 -0.033 0.000 1.124 315 M CB -0.185 32.390 32.600 -0.042 0.000 1.353 315 M HN -0.017 nan 8.290 nan 0.000 0.410 316 V N -0.223 119.685 119.914 -0.011 0.000 2.287 316 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 316 V C 2.333 178.430 176.094 0.006 0.000 1.053 316 V CA 2.176 64.477 62.300 0.002 0.000 1.027 316 V CB -1.289 30.547 31.823 0.021 0.000 0.646 316 V HN 0.559 nan 8.190 nan 0.000 0.447 317 S N 0.389 116.093 115.700 0.007 0.000 2.359 317 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 317 S C 2.243 176.850 174.600 0.011 0.000 1.035 317 S CA 1.512 59.719 58.200 0.012 0.000 1.018 317 S CB -0.644 62.562 63.200 0.010 0.000 0.876 317 S HN 0.665 nan 8.310 nan 0.000 0.448 318 A N 1.544 124.364 122.820 -0.001 0.000 1.908 318 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 318 A C 2.162 179.745 177.584 -0.002 0.000 1.181 318 A CA 1.288 53.321 52.037 -0.006 0.000 0.627 318 A CB -0.804 18.183 19.000 -0.022 0.000 0.818 318 A HN 0.449 nan 8.150 nan 0.000 0.445 319 L N -0.821 120.402 121.223 -0.001 0.000 2.017 319 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 319 L C 2.603 179.513 176.870 0.067 0.000 1.073 319 L CA 1.170 56.025 54.840 0.024 0.000 0.745 319 L CB -0.600 41.463 42.059 0.007 0.000 0.894 319 L HN 0.371 nan 8.230 nan 0.000 0.432 320 L N -0.404 120.845 121.223 0.045 0.000 2.083 320 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 320 L C 2.162 179.073 176.870 0.068 0.000 1.083 320 L CA 1.075 55.947 54.840 0.054 0.000 0.752 320 L CB -0.601 41.482 42.059 0.040 0.000 0.899 320 L HN 0.309 nan 8.230 nan 0.000 0.433 321 D N 0.027 120.461 120.400 0.057 0.000 2.219 321 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 321 D C 2.130 178.480 176.300 0.084 0.000 0.970 321 D CA 1.281 55.316 54.000 0.058 0.000 0.851 321 D CB 0.109 40.932 40.800 0.039 0.000 0.943 321 D HN 0.311 nan 8.370 nan 0.000 0.488 322 A N 0.704 123.590 122.820 0.109 0.000 2.119 322 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 322 A C 1.011 178.783 177.584 0.313 0.000 1.152 322 A CA 0.229 52.370 52.037 0.174 0.000 0.708 322 A CB -0.049 19.012 19.000 0.101 0.000 0.805 322 A HN -0.059 nan 8.150 nan 0.000 0.460 323 E N 1.221 121.559 120.200 0.230 0.000 2.708 323 E HA 0.050 4.399 4.350 -0.000 0.000 0.260 323 E C -2.253 174.408 176.600 0.102 0.000 0.937 323 E CA -0.726 55.758 56.400 0.140 0.000 0.953 323 E CB 0.043 29.796 29.700 0.088 0.000 0.915 323 E HN 0.293 nan 8.360 nan 0.000 0.487 324 P HA 0.223 nan 4.420 nan 0.000 0.276 324 P C -2.281 174.998 177.300 -0.035 0.000 1.244 324 P CA -1.112 61.996 63.100 0.013 0.000 0.801 324 P CB -0.058 31.620 31.700 -0.037 0.000 1.006 325 P HA 0.287 nan 4.420 nan 0.000 0.276 325 P C -0.472 176.751 177.300 -0.127 0.000 1.252 325 P CA -0.203 62.837 63.100 -0.101 0.000 0.802 325 P CB 0.770 32.389 31.700 -0.135 0.000 1.035 326 I N 1.329 121.843 120.570 -0.092 0.000 2.371 326 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 326 I C 0.707 176.739 176.117 -0.142 0.000 1.028 326 I CA -0.484 60.742 61.300 -0.122 0.000 1.345 326 I CB 0.250 38.165 38.000 -0.143 0.000 1.407 326 I HN 0.093 nan 8.210 nan 0.000 0.501 327 L N 6.106 127.255 121.223 -0.123 0.000 2.387 327 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 327 L C -0.803 176.019 176.870 -0.081 0.000 1.059 327 L CA -0.827 53.995 54.840 -0.031 0.000 0.801 327 L CB 0.865 42.935 42.059 0.019 0.000 1.223 327 L HN 0.372 nan 8.230 nan 0.000 0.456 328 Y N -0.221 120.103 120.300 0.041 0.000 2.387 328 Y HA 0.224 4.771 4.550 -0.004 0.000 0.330 328 Y C 0.712 176.659 175.900 0.078 0.000 1.133 328 Y CA -0.106 58.034 58.100 0.066 0.000 1.152 328 Y CB 1.864 40.373 38.460 0.082 0.000 1.215 328 Y HN 0.481 nan 8.280 nan 0.000 0.466 329 S N 2.218 118.051 115.700 0.222 0.000 2.572 329 S HA 0.061 4.531 4.470 -0.000 0.000 0.279 329 S C -0.146 174.571 174.600 0.194 0.000 1.341 329 S CA -0.908 57.388 58.200 0.160 0.000 1.043 329 S CB 0.186 63.454 63.200 0.113 0.000 0.887 329 S HN 0.527 nan 8.310 nan 0.000 0.516 330 E N 2.121 122.408 120.200 0.144 0.000 2.534 330 E HA -0.066 4.284 4.350 -0.000 0.000 0.264 330 E C -0.599 176.104 176.600 0.172 0.000 0.981 330 E CA 0.642 57.132 56.400 0.149 0.000 0.948 330 E CB 0.142 29.904 29.700 0.103 0.000 0.934 330 E HN 0.667 nan 8.360 nan 0.000 0.459 331 Y N 0.206 120.540 120.300 0.057 0.000 2.326 331 Y HA 0.207 4.756 4.550 -0.002 0.000 0.324 331 Y C 1.171 177.093 175.900 0.037 0.000 1.291 331 Y CA 1.066 59.194 58.100 0.046 0.000 1.348 331 Y CB 0.760 39.228 38.460 0.015 0.000 1.294 331 Y HN 0.770 nan 8.280 nan 0.000 0.525 332 D N 1.643 121.701 120.400 -0.571 0.000 2.686 332 D HA -0.166 4.474 4.640 -0.000 0.000 0.235 332 D C -2.510 173.712 176.300 -0.129 0.000 1.160 332 D CA 0.347 54.166 54.000 -0.302 0.000 0.645 332 D CB -2.452 38.344 40.800 -0.007 0.000 1.039 332 D HN 0.352 nan 8.370 nan 0.000 0.423 333 P HA 0.471 nan 4.420 nan 0.000 0.274 333 P C 0.317 177.543 177.300 -0.124 0.000 1.231 333 P CA -0.361 62.714 63.100 -0.041 0.000 0.790 333 P CB 1.089 32.836 31.700 0.078 0.000 0.951 334 T N 3.430 117.923 114.554 -0.102 0.000 2.761 334 T HA 0.124 4.473 4.350 -0.000 0.000 0.287 334 T C 0.386 174.890 174.700 -0.327 0.000 0.931 334 T CA 0.174 62.180 62.100 -0.156 0.000 1.164 334 T CB -0.373 68.441 68.868 -0.090 0.000 0.876 334 T HN 0.204 nan 8.240 nan 0.000 0.534 335 R N 3.586 123.858 120.500 -0.380 0.000 2.589 335 R HA 0.454 4.794 4.340 -0.000 0.000 0.293 335 R C -1.975 174.146 176.300 -0.297 0.000 0.963 335 R CA -1.688 54.091 56.100 -0.535 0.000 0.905 335 R CB 0.846 30.818 30.300 -0.546 0.000 1.144 335 R HN 0.463 nan 8.270 nan 0.000 0.459 336 P HA 0.117 nan 4.420 nan 0.000 0.274 336 P C -0.765 176.322 177.300 -0.355 0.000 1.260 336 P CA -0.189 62.723 63.100 -0.314 0.000 0.793 336 P CB 0.361 31.987 31.700 -0.123 0.000 1.048 337 F N -0.805 119.121 119.950 -0.040 0.000 2.378 337 F HA 0.400 4.926 4.527 -0.001 0.000 0.325 337 F C 1.273 177.050 175.800 -0.038 0.000 1.097 337 F CA -0.228 57.747 58.000 -0.043 0.000 1.079 337 F CB 0.700 39.669 39.000 -0.052 0.000 1.240 337 F HN 0.216 nan 8.300 nan 0.000 0.519 338 S N -0.311 115.497 115.700 0.180 0.000 2.704 338 S HA 0.297 4.767 4.470 -0.000 0.000 0.305 338 S C 0.869 175.510 174.600 0.069 0.000 1.107 338 S CA -0.645 57.608 58.200 0.088 0.000 0.993 338 S CB 1.564 64.794 63.200 0.051 0.000 1.110 338 S HN 0.792 nan 8.310 nan 0.000 0.534 339 E N 0.826 121.044 120.200 0.030 0.000 2.070 339 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 339 E C 1.947 178.545 176.600 -0.004 0.000 1.004 339 E CA 1.562 57.964 56.400 0.003 0.000 0.805 339 E CB -0.552 29.148 29.700 0.001 0.000 0.744 339 E HN 0.819 nan 8.360 nan 0.000 0.451 340 A N 0.209 123.034 122.820 0.009 0.000 2.066 340 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 340 A C 2.211 179.803 177.584 0.013 0.000 1.157 340 A CA 1.366 53.407 52.037 0.006 0.000 0.670 340 A CB -0.417 18.589 19.000 0.010 0.000 0.804 340 A HN 0.325 nan 8.150 nan 0.000 0.453 341 S N -0.955 114.771 115.700 0.043 0.000 2.357 341 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 341 S C 2.032 176.656 174.600 0.039 0.000 1.031 341 S CA 1.783 60.035 58.200 0.087 0.000 0.982 341 S CB -0.342 62.967 63.200 0.180 0.000 0.853 341 S HN 0.506 nan 8.310 nan 0.000 0.458 342 M N 1.607 121.179 119.600 -0.047 0.000 2.059 342 M HA 0.017 4.497 4.480 -0.000 0.000 0.259 342 M C 2.080 178.262 176.300 -0.197 0.000 1.072 342 M CA 1.937 57.074 55.300 -0.271 0.000 1.117 342 M CB -0.593 31.823 32.600 -0.307 0.000 1.320 342 M HN 0.354 nan 8.290 nan 0.000 0.408 343 M N -0.658 118.872 119.600 -0.116 0.000 2.144 343 M HA -0.176 4.303 4.480 -0.000 0.000 0.260 343 M C 2.134 178.398 176.300 -0.060 0.000 1.067 343 M CA 1.810 57.062 55.300 -0.080 0.000 1.095 343 M CB -1.276 31.299 32.600 -0.041 0.000 1.365 343 M HN 0.599 nan 8.290 nan 0.000 0.406 344 G N 0.322 109.098 108.800 -0.041 0.000 2.421 344 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 344 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 344 G C 1.502 176.387 174.900 -0.025 0.000 1.171 344 G CA 0.513 45.601 45.100 -0.020 0.000 0.775 344 G HN 0.331 nan 8.290 nan 0.000 0.543 345 L N -0.031 121.164 121.223 -0.045 0.000 2.012 345 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 345 L C 2.964 179.792 176.870 -0.070 0.000 1.073 345 L CA 0.793 55.605 54.840 -0.047 0.000 0.748 345 L CB -0.398 41.614 42.059 -0.079 0.000 0.891 345 L HN 0.201 nan 8.230 nan 0.000 0.431 346 L N -1.157 119.986 121.223 -0.134 0.000 2.093 346 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 346 L C 2.597 179.451 176.870 -0.025 0.000 1.085 346 L CA 1.315 56.083 54.840 -0.121 0.000 0.755 346 L CB -0.918 41.013 42.059 -0.214 0.000 0.904 346 L HN 0.275 nan 8.230 nan 0.000 0.435 347 T N -0.449 114.093 114.554 -0.020 0.000 2.708 347 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 347 T C 1.814 176.522 174.700 0.013 0.000 1.037 347 T CA 1.601 63.706 62.100 0.009 0.000 1.146 347 T CB -0.357 68.511 68.868 0.000 0.000 0.865 347 T HN 0.369 nan 8.240 nan 0.000 0.435 348 N N 1.018 119.723 118.700 0.009 0.000 2.120 348 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 348 N C 2.055 177.588 175.510 0.039 0.000 1.024 348 N CA 1.122 54.184 53.050 0.021 0.000 0.852 348 N CB -0.276 38.226 38.487 0.026 0.000 1.003 348 N HN 0.235 nan 8.380 nan 0.000 0.424 349 L N 1.590 122.839 121.223 0.043 0.000 1.994 349 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 349 L C 2.523 179.440 176.870 0.078 0.000 1.071 349 L CA 2.094 56.973 54.840 0.065 0.000 0.745 349 L CB -1.178 40.918 42.059 0.062 0.000 0.892 349 L HN 0.225 nan 8.230 nan 0.000 0.431 350 A N -0.749 122.120 122.820 0.082 0.000 1.908 350 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 350 A C 2.003 179.624 177.584 0.063 0.000 1.181 350 A CA 2.015 54.117 52.037 0.109 0.000 0.627 350 A CB -0.952 18.142 19.000 0.157 0.000 0.818 350 A HN 0.570 nan 8.150 nan 0.000 0.445 351 D N -0.500 119.913 120.400 0.022 0.000 2.104 351 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 351 D C 2.149 178.456 176.300 0.012 0.000 0.994 351 D CA 1.305 55.295 54.000 -0.017 0.000 0.830 351 D CB -0.372 40.414 40.800 -0.024 0.000 0.959 351 D HN 0.467 nan 8.370 nan 0.000 0.452 352 R N 0.426 120.958 120.500 0.053 0.000 2.148 352 R HA -0.018 4.322 4.340 -0.000 0.000 0.227 352 R C 2.078 178.484 176.300 0.176 0.000 1.103 352 R CA 0.592 56.749 56.100 0.095 0.000 0.983 352 R CB -0.004 30.365 30.300 0.116 0.000 0.874 352 R HN 0.291 nan 8.270 nan 0.000 0.451 353 E N 0.372 120.663 120.200 0.151 0.000 2.216 353 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 353 E C 1.677 178.368 176.600 0.150 0.000 0.988 353 E CA 0.262 56.769 56.400 0.179 0.000 0.834 353 E CB 0.153 29.923 29.700 0.117 0.000 0.772 353 E HN 0.059 nan 8.360 nan 0.000 0.479 354 L N 0.404 121.675 121.223 0.081 0.000 2.046 354 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 354 L C 2.107 178.990 176.870 0.021 0.000 1.077 354 L CA 1.360 56.221 54.840 0.035 0.000 0.747 354 L CB -0.336 41.684 42.059 -0.065 0.000 0.896 354 L HN -0.014 nan 8.230 nan 0.000 0.432 355 V N -0.661 119.240 119.914 -0.022 0.000 2.332 355 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 355 V C 2.509 178.537 176.094 -0.110 0.000 1.055 355 V CA 1.987 64.224 62.300 -0.106 0.000 1.038 355 V CB -1.078 30.620 31.823 -0.209 0.000 0.651 355 V HN 0.550 nan 8.190 nan 0.000 0.450 356 H N -1.032 118.066 119.070 0.047 0.000 2.428 356 H HA -0.002 4.555 4.556 0.002 0.000 0.296 356 H C 2.234 177.625 175.328 0.105 0.000 1.062 356 H CA 1.695 57.782 56.048 0.066 0.000 1.350 356 H CB -0.069 29.724 29.762 0.052 0.000 1.403 356 H HN 0.392 nan 8.280 nan 0.000 0.533 357 M N 0.752 120.475 119.600 0.205 0.000 2.159 357 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 357 M C 1.926 178.394 176.300 0.279 0.000 1.063 357 M CA 1.444 56.877 55.300 0.222 0.000 1.110 357 M CB -0.087 32.605 32.600 0.154 0.000 1.374 357 M HN 0.114 nan 8.290 nan 0.000 0.411 358 I N 0.578 121.233 120.570 0.142 0.000 2.252 358 I HA -0.318 3.851 4.170 -0.000 0.000 0.245 358 I C 1.863 178.012 176.117 0.053 0.000 1.102 358 I CA 0.961 62.304 61.300 0.071 0.000 1.385 358 I CB -0.766 37.253 38.000 0.032 0.000 1.064 358 I HN 0.359 nan 8.210 nan 0.000 0.414 359 N N 0.384 119.134 118.700 0.082 0.000 2.104 359 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 359 N C 1.433 176.998 175.510 0.092 0.000 1.024 359 N CA 1.444 54.541 53.050 0.078 0.000 0.853 359 N CB -0.645 37.901 38.487 0.099 0.000 1.008 359 N HN 0.523 nan 8.380 nan 0.000 0.424 360 W N 2.002 123.282 121.300 -0.034 0.000 2.333 360 W HA -0.108 4.552 4.660 0.000 0.000 0.316 360 W C 2.327 178.758 176.519 -0.148 0.000 1.215 360 W CA 2.399 59.704 57.345 -0.066 0.000 1.278 360 W CB -0.624 28.801 29.460 -0.057 0.000 1.154 360 W HN 0.078 nan 8.180 nan 0.000 0.486 361 A N 0.804 123.345 122.820 -0.464 0.000 1.908 361 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 361 A C 1.962 179.080 177.584 -0.776 0.000 1.181 361 A CA 2.191 53.582 52.037 -1.077 0.000 0.627 361 A CB -0.898 17.512 19.000 -0.983 0.000 0.818 361 A HN 0.421 nan 8.150 nan 0.000 0.445 362 K N -0.804 119.417 120.400 -0.299 0.000 2.281 362 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 362 K C 1.811 178.359 176.600 -0.086 0.000 1.046 362 K CA 1.387 57.652 56.287 -0.037 0.000 0.938 362 K CB -0.121 32.387 32.500 0.013 0.000 0.737 362 K HN 0.426 nan 8.250 nan 0.000 0.458 363 R N 0.197 120.570 120.500 -0.213 0.000 2.362 363 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 363 R C -0.174 175.973 176.300 -0.255 0.000 0.905 363 R CA -0.121 55.876 56.100 -0.172 0.000 1.067 363 R CB 0.664 30.897 30.300 -0.112 0.000 1.078 363 R HN -0.102 nan 8.270 nan 0.000 0.516 364 V N 4.272 123.923 119.914 -0.439 0.000 2.446 364 V HA 0.094 4.214 4.120 -0.000 0.000 0.276 364 V C -2.080 173.918 176.094 -0.159 0.000 1.030 364 V CA -1.607 60.446 62.300 -0.413 0.000 1.033 364 V CB 0.776 32.184 31.823 -0.691 0.000 0.993 364 V HN -0.017 nan 8.190 nan 0.000 0.477 365 P HA 0.143 nan 4.420 nan 0.000 0.258 365 P C 1.002 178.306 177.300 0.007 0.000 1.172 365 P CA 1.556 64.634 63.100 -0.037 0.000 0.762 365 P CB 0.352 32.025 31.700 -0.046 0.000 0.764 366 G N 2.695 111.537 108.800 0.070 0.000 2.254 366 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.225 366 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.225 366 G C 0.849 175.881 174.900 0.221 0.000 1.003 366 G CA 0.111 45.314 45.100 0.172 0.000 0.622 366 G HN 0.479 nan 8.290 nan 0.000 0.507 367 F N 2.325 122.267 119.950 -0.014 0.000 2.146 367 F HA 0.026 4.553 4.527 0.001 0.000 0.298 367 F C 2.754 178.540 175.800 -0.024 0.000 1.096 367 F CA 2.814 60.792 58.000 -0.037 0.000 1.275 367 F CB -0.143 38.777 39.000 -0.134 0.000 1.008 367 F HN 0.419 nan 8.300 nan 0.000 0.480 368 V N -2.689 117.267 119.914 0.070 0.000 2.913 368 V HA -0.159 3.961 4.120 -0.000 0.000 0.260 368 V C 1.576 177.618 176.094 -0.088 0.000 1.098 368 V CA 1.854 64.145 62.300 -0.016 0.000 1.121 368 V CB -0.901 30.940 31.823 0.029 0.000 0.714 368 V HN 0.184 nan 8.190 nan 0.000 0.487 369 D N 0.806 121.153 120.400 -0.088 0.000 2.312 369 D HA 0.132 4.772 4.640 -0.000 0.000 0.211 369 D C 1.002 177.151 176.300 -0.251 0.000 0.964 369 D CA 0.570 54.466 54.000 -0.174 0.000 0.877 369 D CB -0.028 40.629 40.800 -0.239 0.000 0.924 369 D HN 0.458 nan 8.370 nan 0.000 0.515 370 L N 0.690 121.769 121.223 -0.240 0.000 2.475 370 L HA 0.150 4.490 4.340 -0.000 0.000 0.253 370 L C 1.262 178.034 176.870 -0.165 0.000 1.198 370 L CA -0.536 54.174 54.840 -0.216 0.000 0.814 370 L CB 0.394 42.302 42.059 -0.251 0.000 1.134 370 L HN -0.060 nan 8.230 nan 0.000 0.478 371 T N -2.013 112.489 114.554 -0.087 0.000 2.868 371 T HA 0.250 4.600 4.350 -0.000 0.000 0.292 371 T C 1.264 175.943 174.700 -0.036 0.000 1.028 371 T CA 0.009 62.090 62.100 -0.032 0.000 1.059 371 T CB 1.257 70.149 68.868 0.040 0.000 0.991 371 T HN 0.714 nan 8.240 nan 0.000 0.531 372 R N 0.452 120.949 120.500 -0.005 0.000 2.096 372 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 372 R C 2.405 178.723 176.300 0.030 0.000 1.139 372 R CA 2.554 58.650 56.100 -0.007 0.000 0.952 372 R CB -2.366 27.946 30.300 0.019 0.000 0.854 372 R HN 1.007 nan 8.270 nan 0.000 0.436 373 H N 0.599 119.691 119.070 0.038 0.000 2.352 373 H HA -0.123 4.433 4.556 0.000 0.000 0.299 373 H C 0.999 176.392 175.328 0.108 0.000 1.097 373 H CA 1.899 58.025 56.048 0.130 0.000 1.311 373 H CB -0.031 29.823 29.762 0.154 0.000 1.377 373 H HN 0.503 nan 8.280 nan 0.000 0.504 374 D N 0.416 120.828 120.400 0.020 0.000 2.178 374 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 374 D C 2.402 178.635 176.300 -0.113 0.000 0.974 374 D CA 0.745 54.743 54.000 -0.004 0.000 0.841 374 D CB -0.193 40.759 40.800 0.252 0.000 0.953 374 D HN 0.573 nan 8.370 nan 0.000 0.478 375 Q N 0.132 119.815 119.800 -0.195 0.000 2.119 375 Q HA -0.062 4.277 4.340 -0.000 0.000 0.201 375 Q C 2.332 178.339 176.000 0.011 0.000 0.972 375 Q CA 0.716 56.350 55.803 -0.282 0.000 0.847 375 Q CB 0.138 28.605 28.738 -0.453 0.000 0.903 375 Q HN 0.141 nan 8.270 nan 0.000 0.433 376 V N 0.178 120.039 119.914 -0.090 0.000 2.427 376 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 376 V C 2.072 178.120 176.094 -0.078 0.000 1.051 376 V CA 2.195 64.403 62.300 -0.153 0.000 1.048 376 V CB -0.606 30.921 31.823 -0.493 0.000 0.666 376 V HN 0.419 nan 8.190 nan 0.000 0.456 377 H N -0.024 118.928 119.070 -0.197 0.000 2.389 377 H HA -0.072 4.484 4.556 0.000 0.000 0.299 377 H C 2.014 177.255 175.328 -0.145 0.000 1.081 377 H CA 1.711 57.637 56.048 -0.202 0.000 1.345 377 H CB -0.131 29.367 29.762 -0.441 0.000 1.393 377 H HN 0.330 nan 8.280 nan 0.000 0.520 378 L N -0.406 120.745 121.223 -0.120 0.000 2.093 378 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 378 L C 2.352 179.243 176.870 0.035 0.000 1.085 378 L CA 0.809 55.621 54.840 -0.046 0.000 0.755 378 L CB -0.299 41.854 42.059 0.156 0.000 0.904 378 L HN 0.317 nan 8.230 nan 0.000 0.435 379 L N -0.498 120.788 121.223 0.106 0.000 2.072 379 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 379 L C 2.650 179.635 176.870 0.192 0.000 1.079 379 L CA 1.097 56.027 54.840 0.149 0.000 0.752 379 L CB -0.445 41.698 42.059 0.140 0.000 0.906 379 L HN 0.308 nan 8.230 nan 0.000 0.436 380 E N -0.243 120.023 120.200 0.110 0.000 2.118 380 E HA -0.246 4.103 4.350 -0.000 0.000 0.195 380 E C 2.184 178.926 176.600 0.236 0.000 0.992 380 E CA 1.664 58.185 56.400 0.201 0.000 0.804 380 E CB 0.060 29.817 29.700 0.095 0.000 0.741 380 E HN 0.565 nan 8.360 nan 0.000 0.458 381 C N -0.358 118.940 119.300 -0.003 0.000 2.485 381 C HA 0.211 4.671 4.460 -0.000 0.000 0.278 381 C C 2.489 177.435 174.990 -0.074 0.000 1.356 381 C CA 0.680 59.650 59.018 -0.080 0.000 1.747 381 C CB -0.243 27.365 27.740 -0.220 0.000 2.001 381 C HN 0.531 nan 8.230 nan 0.000 0.501 382 A N 0.429 123.243 122.820 -0.010 0.000 2.229 382 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 382 A C 1.909 179.472 177.584 -0.035 0.000 1.193 382 A CA 0.169 52.189 52.037 -0.029 0.000 0.879 382 A CB -0.666 18.356 19.000 0.036 0.000 0.911 382 A HN 0.811 nan 8.150 nan 0.000 0.492 383 W N -0.048 121.255 121.300 0.005 0.000 2.305 383 W HA -0.254 4.405 4.660 -0.001 0.000 0.308 383 W C 1.195 177.716 176.519 0.003 0.000 1.226 383 W CA 1.503 58.853 57.345 0.009 0.000 1.253 383 W CB -1.055 28.413 29.460 0.012 0.000 1.146 383 W HN 0.293 nan 8.180 nan 0.000 0.507 384 L N 1.806 122.363 121.223 -1.110 0.000 2.072 384 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 384 L C 2.591 179.209 176.870 -0.420 0.000 1.079 384 L CA 2.103 56.313 54.840 -1.051 0.000 0.752 384 L CB -1.033 40.196 42.059 -1.383 0.000 0.906 384 L HN -0.012 nan 8.230 nan 0.000 0.436 385 E N -0.496 119.509 120.200 -0.324 0.000 2.110 385 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 385 E C 2.251 178.792 176.600 -0.099 0.000 0.988 385 E CA 1.554 57.853 56.400 -0.169 0.000 0.804 385 E CB -0.154 29.474 29.700 -0.121 0.000 0.745 385 E HN 0.548 nan 8.360 nan 0.000 0.458 386 I N 0.788 121.306 120.570 -0.088 0.000 2.315 386 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 386 I C 2.245 178.322 176.117 -0.067 0.000 1.117 386 I CA 0.794 62.041 61.300 -0.089 0.000 1.404 386 I CB -0.116 37.831 38.000 -0.088 0.000 1.071 386 I HN 0.122 nan 8.210 nan 0.000 0.419 387 L N -0.244 120.967 121.223 -0.021 0.000 2.046 387 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 387 L C 2.645 179.516 176.870 0.003 0.000 1.077 387 L CA 1.535 56.388 54.840 0.021 0.000 0.747 387 L CB -0.402 41.712 42.059 0.092 0.000 0.896 387 L HN 0.275 nan 8.230 nan 0.000 0.432 388 M N -0.853 118.728 119.600 -0.032 0.000 2.175 388 M HA -0.230 4.250 4.480 -0.000 0.000 0.264 388 M C 2.337 178.651 176.300 0.023 0.000 1.063 388 M CA 1.736 57.013 55.300 -0.037 0.000 1.119 388 M CB -0.211 32.340 32.600 -0.081 0.000 1.377 388 M HN 0.237 nan 8.290 nan 0.000 0.415 389 I N -0.047 120.571 120.570 0.080 0.000 2.546 389 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 389 I C 2.145 178.476 176.117 0.356 0.000 1.163 389 I CA 1.024 62.471 61.300 0.244 0.000 1.457 389 I CB -0.228 37.909 38.000 0.228 0.000 1.092 389 I HN 0.252 nan 8.210 nan 0.000 0.434 390 G N 0.966 109.901 108.800 0.224 0.000 2.404 390 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.215 390 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.215 390 G C 1.538 176.494 174.900 0.093 0.000 1.174 390 G CA 0.767 45.994 45.100 0.211 0.000 0.780 390 G HN 0.375 nan 8.290 nan 0.000 0.537 391 L N 0.938 122.165 121.223 0.007 0.000 2.012 391 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 391 L C 2.876 179.671 176.870 -0.125 0.000 1.073 391 L CA 1.561 56.324 54.840 -0.128 0.000 0.748 391 L CB -0.532 41.391 42.059 -0.225 0.000 0.891 391 L HN 0.078 nan 8.230 nan 0.000 0.431 392 V N -0.791 119.115 119.914 -0.013 0.000 2.407 392 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 392 V C 2.160 178.346 176.094 0.152 0.000 1.055 392 V CA 2.091 64.418 62.300 0.045 0.000 1.049 392 V CB -0.971 30.926 31.823 0.123 0.000 0.662 392 V HN 0.759 nan 8.190 nan 0.000 0.455 393 W N 1.255 122.526 121.300 -0.048 0.000 2.381 393 W HA -0.131 4.530 4.660 0.001 0.000 0.301 393 W C 2.528 178.897 176.519 -0.251 0.000 1.205 393 W CA 1.310 58.494 57.345 -0.269 0.000 1.285 393 W CB -0.187 28.740 29.460 -0.888 0.000 1.133 393 W HN 0.167 nan 8.180 nan 0.000 0.521 394 R N 0.243 120.599 120.500 -0.241 0.000 2.096 394 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 394 R C 2.133 178.280 176.300 -0.256 0.000 1.127 394 R CA 1.805 57.726 56.100 -0.299 0.000 0.968 394 R CB -0.627 29.561 30.300 -0.187 0.000 0.861 394 R HN 0.016 nan 8.270 nan 0.000 0.440 395 S N 0.776 116.350 115.700 -0.211 0.000 2.603 395 S HA 0.015 4.485 4.470 -0.000 0.000 0.220 395 S C 1.502 176.051 174.600 -0.085 0.000 0.967 395 S CA 0.113 58.224 58.200 -0.149 0.000 0.920 395 S CB 0.106 63.175 63.200 -0.218 0.000 0.773 395 S HN 0.265 nan 8.310 nan 0.000 0.529 396 M N 1.508 121.004 119.600 -0.174 0.000 2.108 396 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 396 M C 0.689 176.893 176.300 -0.159 0.000 1.066 396 M CA 1.490 56.687 55.300 -0.170 0.000 1.107 396 M CB 0.080 32.485 32.600 -0.326 0.000 1.356 396 M HN -0.016 nan 8.290 nan 0.000 0.406 397 E N -0.201 119.877 120.200 -0.203 0.000 2.370 397 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 397 E C -0.653 175.668 176.600 -0.465 0.000 1.057 397 E CA 0.241 56.466 56.400 -0.292 0.000 1.011 397 E CB -0.233 29.258 29.700 -0.348 0.000 1.132 397 E HN 0.551 nan 8.360 nan 0.000 0.450 398 H N 0.296 119.295 119.070 -0.118 0.000 2.429 398 H HA 0.238 4.793 4.556 -0.000 0.000 0.231 398 H C -2.406 172.885 175.328 -0.061 0.000 1.416 398 H CA -1.909 54.090 56.048 -0.082 0.000 1.443 398 H CB 0.836 30.547 29.762 -0.085 0.000 1.591 398 H HN -0.081 nan 8.280 nan 0.000 0.507 399 P HA -0.011 nan 4.420 nan 0.000 0.260 399 P C 1.176 178.498 177.300 0.036 0.000 1.185 399 P CA 1.267 64.371 63.100 0.006 0.000 0.763 399 P CB 0.439 32.131 31.700 -0.014 0.000 0.776 400 G N 2.124 110.949 108.800 0.043 0.000 2.176 400 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 400 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 400 G C -0.045 174.929 174.900 0.124 0.000 0.979 400 G CA -0.095 45.051 45.100 0.076 0.000 0.641 400 G HN 0.548 nan 8.290 nan 0.000 0.530 401 K N -0.626 119.831 120.400 0.095 0.000 2.435 401 K HA 0.763 5.082 4.320 -0.000 0.000 0.251 401 K C -0.566 176.011 176.600 -0.038 0.000 0.954 401 K CA -0.927 55.423 56.287 0.104 0.000 0.820 401 K CB 2.180 34.736 32.500 0.094 0.000 1.292 401 K HN 0.073 nan 8.250 nan 0.000 0.436 402 L N 2.761 123.921 121.223 -0.104 0.000 2.305 402 L HA 0.375 4.715 4.340 -0.000 0.000 0.284 402 L C -0.760 175.856 176.870 -0.422 0.000 1.013 402 L CA -0.989 53.581 54.840 -0.449 0.000 0.819 402 L CB 1.342 42.839 42.059 -0.936 0.000 1.227 402 L HN 0.371 nan 8.230 nan 0.000 0.417 403 L N 3.608 124.563 121.223 -0.446 0.000 2.449 403 L HA 0.269 4.609 4.340 -0.000 0.000 0.255 403 L C 0.506 177.200 176.870 -0.294 0.000 1.167 403 L CA 0.347 54.987 54.840 -0.334 0.000 1.090 403 L CB -0.242 41.582 42.059 -0.391 0.000 1.385 403 L HN 0.403 nan 8.230 nan 0.000 0.411 404 F N 2.091 121.965 119.950 -0.126 0.000 2.202 404 F HA 0.065 4.592 4.527 0.000 0.000 0.301 404 F C 1.440 177.178 175.800 -0.104 0.000 1.082 404 F CA 0.978 58.919 58.000 -0.099 0.000 1.313 404 F CB -0.262 38.692 39.000 -0.077 0.000 1.024 404 F HN 0.534 nan 8.300 nan 0.000 0.495 405 A N -1.754 121.102 122.820 0.060 0.000 2.604 405 A HA 0.504 4.824 4.320 -0.000 0.000 0.295 405 A C -2.155 175.358 177.584 -0.118 0.000 1.067 405 A CA -1.105 50.891 52.037 -0.068 0.000 0.683 405 A CB 0.468 19.464 19.000 -0.007 0.000 1.281 405 A HN -0.182 nan 8.150 nan 0.000 0.407 406 P HA -0.135 nan 4.420 nan 0.000 0.218 406 P C 0.667 177.983 177.300 0.026 0.000 1.146 406 P CA 1.830 64.825 63.100 -0.174 0.000 0.813 406 P CB 0.071 31.568 31.700 -0.339 0.000 0.778 407 N N -1.160 117.614 118.700 0.123 0.000 2.238 407 N HA 0.106 4.846 4.740 -0.000 0.000 0.222 407 N C -0.201 175.395 175.510 0.143 0.000 1.133 407 N CA -0.099 53.077 53.050 0.210 0.000 0.854 407 N CB -0.136 38.576 38.487 0.375 0.000 1.041 407 N HN 0.046 nan 8.380 nan 0.000 0.510 408 L N 0.695 121.980 121.223 0.103 0.000 2.457 408 L HA 0.447 4.787 4.340 -0.000 0.000 0.259 408 L C -1.736 175.220 176.870 0.142 0.000 1.377 408 L CA -0.682 54.234 54.840 0.126 0.000 0.887 408 L CB 0.982 43.110 42.059 0.115 0.000 1.085 408 L HN 0.084 nan 8.230 nan 0.000 0.509 409 L N 3.662 124.945 121.223 0.101 0.000 2.283 409 L HA 0.612 4.951 4.340 -0.000 0.000 0.281 409 L C -1.236 175.721 176.870 0.145 0.000 1.033 409 L CA 0.038 54.916 54.840 0.063 0.000 0.848 409 L CB 0.691 42.725 42.059 -0.042 0.000 1.226 409 L HN 0.373 nan 8.230 nan 0.000 0.429 410 L N 3.540 124.918 121.223 0.258 0.000 2.334 410 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 410 L C -0.464 176.631 176.870 0.375 0.000 1.020 410 L CA -1.003 54.023 54.840 0.310 0.000 0.812 410 L CB 1.728 44.026 42.059 0.398 0.000 1.264 410 L HN 0.576 nan 8.230 nan 0.000 0.439 411 D N -0.137 120.402 120.400 0.231 0.000 2.506 411 D HA 0.262 4.902 4.640 -0.000 0.000 0.254 411 D C 0.873 177.094 176.300 -0.131 0.000 1.089 411 D CA -0.838 53.278 54.000 0.193 0.000 1.050 411 D CB 0.909 41.767 40.800 0.096 0.000 1.221 411 D HN 0.361 nan 8.370 nan 0.000 0.589 412 R N -0.540 119.878 120.500 -0.138 0.000 2.133 412 R HA -0.234 4.105 4.340 -0.000 0.000 0.245 412 R C 1.032 177.039 176.300 -0.488 0.000 1.137 412 R CA 1.897 57.731 56.100 -0.444 0.000 0.947 412 R CB -0.350 29.887 30.300 -0.106 0.000 0.865 412 R HN 0.448 nan 8.270 nan 0.000 0.437 413 N N 0.318 118.875 118.700 -0.239 0.000 2.494 413 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 413 N C 0.970 176.388 175.510 -0.153 0.000 1.076 413 N CA 0.789 53.739 53.050 -0.166 0.000 0.908 413 N CB 0.213 38.651 38.487 -0.082 0.000 0.967 413 N HN 0.432 nan 8.380 nan 0.000 0.449 414 Q N -0.669 119.029 119.800 -0.170 0.000 2.403 414 Q HA 0.201 4.541 4.340 -0.000 0.000 0.203 414 Q C 0.875 176.783 176.000 -0.154 0.000 0.932 414 Q CA 0.020 55.774 55.803 -0.083 0.000 0.945 414 Q CB 0.631 29.381 28.738 0.020 0.000 1.045 414 Q HN 0.157 nan 8.270 nan 0.000 0.511 420 G N 0.372 109.156 108.800 -0.027 0.000 2.591 420 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 420 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 420 G C 1.259 176.042 174.900 -0.194 0.000 1.113 420 G CA 1.752 46.819 45.100 -0.055 0.000 0.740 420 G HN 0.455 nan 8.290 nan 0.000 0.569 421 M N 0.480 119.968 119.600 -0.187 0.000 2.632 421 M HA 0.026 4.506 4.480 -0.000 0.000 0.256 421 M C 2.422 178.714 176.300 -0.012 0.000 1.080 421 M CA 0.263 55.472 55.300 -0.152 0.000 1.084 421 M CB -0.865 31.687 32.600 -0.080 0.000 1.439 421 M HN 0.129 nan 8.290 nan 0.000 0.509 422 V N 0.389 120.293 119.914 -0.017 0.000 2.343 422 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 422 V C 2.240 178.383 176.094 0.082 0.000 1.051 422 V CA 1.601 63.916 62.300 0.025 0.000 1.036 422 V CB -0.687 31.121 31.823 -0.026 0.000 0.654 422 V HN 0.468 nan 8.190 nan 0.000 0.451 423 E N 0.202 120.423 120.200 0.036 0.000 2.033 423 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 423 E C 2.175 178.818 176.600 0.071 0.000 1.011 423 E CA 2.005 58.438 56.400 0.054 0.000 0.815 423 E CB -0.314 29.412 29.700 0.043 0.000 0.755 423 E HN 0.552 nan 8.360 nan 0.000 0.451 424 I N 0.308 120.896 120.570 0.029 0.000 2.264 424 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 424 I C 2.331 178.487 176.117 0.065 0.000 1.111 424 I CA 0.951 62.261 61.300 0.017 0.000 1.382 424 I CB -0.298 37.683 38.000 -0.031 0.000 1.060 424 I HN 0.073 nan 8.210 nan 0.000 0.418 425 F N 2.114 122.061 119.950 -0.005 0.000 2.095 425 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 425 F C 2.208 178.014 175.800 0.010 0.000 1.104 425 F CA 1.980 59.993 58.000 0.020 0.000 1.232 425 F CB -0.289 38.730 39.000 0.031 0.000 0.987 425 F HN 0.101 nan 8.300 nan 0.000 0.475 426 D N -0.122 120.444 120.400 0.276 0.000 2.104 426 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 426 D C 2.399 178.757 176.300 0.097 0.000 0.994 426 D CA 1.705 55.809 54.000 0.174 0.000 0.830 426 D CB -0.479 40.397 40.800 0.127 0.000 0.959 426 D HN 0.326 nan 8.370 nan 0.000 0.452 427 M N -0.054 119.603 119.600 0.095 0.000 2.117 427 M HA -0.101 4.378 4.480 -0.000 0.000 0.262 427 M C 2.294 178.645 176.300 0.085 0.000 1.065 427 M CA 0.998 56.377 55.300 0.131 0.000 1.114 427 M CB -0.232 32.447 32.600 0.131 0.000 1.361 427 M HN 0.008 nan 8.290 nan 0.000 0.408 428 L N -0.099 121.103 121.223 -0.036 0.000 2.093 428 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 428 L C 2.359 179.141 176.870 -0.147 0.000 1.085 428 L CA 1.017 55.777 54.840 -0.133 0.000 0.755 428 L CB -0.615 41.283 42.059 -0.268 0.000 0.904 428 L HN 0.326 nan 8.230 nan 0.000 0.435 429 L N -0.389 120.759 121.223 -0.124 0.000 2.046 429 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 429 L C 2.905 179.739 176.870 -0.059 0.000 1.077 429 L CA 1.182 55.972 54.840 -0.083 0.000 0.747 429 L CB -0.693 41.374 42.059 0.013 0.000 0.896 429 L HN 0.242 nan 8.230 nan 0.000 0.432 430 A N -0.318 122.481 122.820 -0.034 0.000 1.902 430 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 430 A C 2.352 179.862 177.584 -0.124 0.000 1.181 430 A CA 2.385 54.385 52.037 -0.061 0.000 0.623 430 A CB -0.966 18.002 19.000 -0.053 0.000 0.818 430 A HN 0.413 nan 8.150 nan 0.000 0.443 431 T N -0.561 113.919 114.554 -0.123 0.000 2.746 431 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 431 T C 2.243 176.708 174.700 -0.391 0.000 1.039 431 T CA 1.716 63.656 62.100 -0.267 0.000 1.142 431 T CB -0.411 68.344 68.868 -0.188 0.000 0.866 431 T HN 0.496 nan 8.240 nan 0.000 0.444 432 S N 0.729 116.298 115.700 -0.219 0.000 2.382 432 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 432 S C 2.345 176.914 174.600 -0.052 0.000 1.027 432 S CA 1.505 59.640 58.200 -0.108 0.000 0.991 432 S CB -0.497 62.653 63.200 -0.085 0.000 0.823 432 S HN 0.483 nan 8.310 nan 0.000 0.469 433 S N 1.272 116.930 115.700 -0.071 0.000 2.368 433 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 433 S C 1.887 176.473 174.600 -0.025 0.000 1.030 433 S CA 1.403 59.580 58.200 -0.040 0.000 0.999 433 S CB -0.470 62.705 63.200 -0.043 0.000 0.844 433 S HN 0.505 nan 8.310 nan 0.000 0.459 434 R N 1.344 121.797 120.500 -0.077 0.000 2.080 434 R HA -0.043 4.297 4.340 -0.000 0.000 0.236 434 R C 1.721 178.083 176.300 0.104 0.000 1.137 434 R CA 1.603 57.674 56.100 -0.048 0.000 0.943 434 R CB -1.124 29.083 30.300 -0.154 0.000 0.846 434 R HN 0.307 nan 8.270 nan 0.000 0.431 435 F N 0.902 120.873 119.950 0.034 0.000 2.095 435 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 435 F C 2.481 178.301 175.800 0.033 0.000 1.104 435 F CA 1.629 59.667 58.000 0.064 0.000 1.232 435 F CB -0.998 38.064 39.000 0.104 0.000 0.987 435 F HN 0.142 nan 8.300 nan 0.000 0.475 436 R N 0.146 120.760 120.500 0.190 0.000 2.083 436 R HA -0.233 4.107 4.340 -0.000 0.000 0.237 436 R C 2.356 178.690 176.300 0.057 0.000 1.137 436 R CA 1.880 58.022 56.100 0.071 0.000 0.951 436 R CB -0.488 29.820 30.300 0.013 0.000 0.851 436 R HN 0.306 nan 8.270 nan 0.000 0.434 437 M N -0.206 119.428 119.600 0.057 0.000 2.159 437 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 437 M C 1.700 178.033 176.300 0.055 0.000 1.063 437 M CA 1.673 56.997 55.300 0.040 0.000 1.110 437 M CB 0.132 32.747 32.600 0.025 0.000 1.374 437 M HN 0.214 nan 8.290 nan 0.000 0.411 438 M N -0.016 119.642 119.600 0.096 0.000 2.595 438 M HA 0.009 4.488 4.480 -0.000 0.000 0.248 438 M C -0.071 176.279 176.300 0.083 0.000 1.119 438 M CA 0.205 55.564 55.300 0.098 0.000 1.079 438 M CB -0.074 32.616 32.600 0.151 0.000 1.472 438 M HN 0.291 nan 8.290 nan 0.000 0.501 439 N N 2.011 120.759 118.700 0.080 0.000 2.738 439 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 439 N C -0.735 174.825 175.510 0.083 0.000 1.047 439 N CA 0.308 53.395 53.050 0.062 0.000 0.707 439 N CB -1.385 37.124 38.487 0.037 0.000 0.937 439 N HN 0.237 nan 8.380 nan 0.000 0.545 440 L N 1.039 122.331 121.223 0.114 0.000 2.559 440 L HA -0.032 4.308 4.340 -0.000 0.000 0.274 440 L C 0.661 177.652 176.870 0.201 0.000 1.205 440 L CA 0.881 55.779 54.840 0.096 0.000 0.907 440 L CB 0.510 42.539 42.059 -0.049 0.000 1.153 440 L HN 0.095 nan 8.230 nan 0.000 0.490 441 Q N 3.623 123.493 119.800 0.116 0.000 2.227 441 Q HA 0.292 4.632 4.340 -0.000 0.000 0.245 441 Q C 1.099 177.133 176.000 0.058 0.000 0.926 441 Q CA 0.394 56.282 55.803 0.141 0.000 0.895 441 Q CB 1.162 29.941 28.738 0.067 0.000 1.230 441 Q HN 0.866 nan 8.270 nan 0.000 0.450 442 G N 1.558 110.427 108.800 0.116 0.000 2.440 442 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 442 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 442 G C 0.850 175.672 174.900 -0.131 0.000 1.154 442 G CA 0.866 45.896 45.100 -0.117 0.000 0.767 442 G HN 0.558 nan 8.290 nan 0.000 0.552 443 E N 0.561 120.737 120.200 -0.040 0.000 2.268 443 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 443 E C 2.298 178.858 176.600 -0.066 0.000 0.995 443 E CA 0.843 57.221 56.400 -0.037 0.000 0.836 443 E CB -0.055 29.645 29.700 0.000 0.000 0.763 443 E HN 0.609 nan 8.360 nan 0.000 0.491 444 E N -0.332 119.822 120.200 -0.076 0.000 2.112 444 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 444 E C 1.609 178.114 176.600 -0.159 0.000 0.979 444 E CA 0.463 56.810 56.400 -0.087 0.000 0.814 444 E CB -0.151 29.514 29.700 -0.059 0.000 0.762 444 E HN 0.252 nan 8.360 nan 0.000 0.460 445 F N 2.081 121.772 119.950 -0.431 0.000 2.069 445 F HA -0.242 4.287 4.527 0.003 0.000 0.298 445 F C 2.217 177.777 175.800 -0.399 0.000 1.113 445 F CA 1.665 59.309 58.000 -0.594 0.000 1.214 445 F CB -0.576 37.685 39.000 -1.232 0.000 0.978 445 F HN -0.093 nan 8.300 nan 0.000 0.474 446 V N -1.387 118.189 119.914 -0.564 0.000 2.490 446 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 446 V C 2.381 178.307 176.094 -0.281 0.000 1.061 446 V CA 1.763 63.774 62.300 -0.483 0.000 1.064 446 V CB -2.015 29.707 31.823 -0.168 0.000 0.670 446 V HN 0.557 nan 8.190 nan 0.000 0.461 447 C N 0.186 119.363 119.300 -0.204 0.000 2.453 447 C HA 0.037 4.497 4.460 -0.000 0.000 0.277 447 C C 2.764 177.679 174.990 -0.125 0.000 1.262 447 C CA 1.150 60.098 59.018 -0.118 0.000 1.718 447 C CB -1.177 26.518 27.740 -0.075 0.000 2.031 447 C HN 0.603 nan 8.230 nan 0.000 0.480 448 L N 0.728 121.843 121.223 -0.179 0.000 2.042 448 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 448 L C 2.642 179.421 176.870 -0.152 0.000 1.076 448 L CA 1.671 56.431 54.840 -0.133 0.000 0.749 448 L CB -0.688 41.299 42.059 -0.120 0.000 0.893 448 L HN 0.408 nan 8.230 nan 0.000 0.432 449 K N -0.220 119.986 120.400 -0.323 0.000 2.057 449 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 449 K C 2.260 178.891 176.600 0.053 0.000 1.049 449 K CA 1.552 57.678 56.287 -0.268 0.000 0.931 449 K CB 0.060 32.178 32.500 -0.636 0.000 0.714 449 K HN 0.108 nan 8.250 nan 0.000 0.440 450 S N 0.969 116.727 115.700 0.096 0.000 2.382 450 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 450 S C 1.827 176.450 174.600 0.038 0.000 1.027 450 S CA 1.227 59.488 58.200 0.102 0.000 0.991 450 S CB -0.227 62.972 63.200 -0.001 0.000 0.823 450 S HN 0.272 nan 8.310 nan 0.000 0.469 451 I N 1.351 121.928 120.570 0.011 0.000 2.208 451 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 451 I C 2.027 178.164 176.117 0.034 0.000 1.097 451 I CA 1.247 62.557 61.300 0.017 0.000 1.363 451 I CB -0.454 37.554 38.000 0.014 0.000 1.051 451 I HN 0.269 nan 8.210 nan 0.000 0.413 452 I N 0.249 120.841 120.570 0.036 0.000 2.163 452 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 452 I C 2.588 178.740 176.117 0.058 0.000 1.085 452 I CA 1.275 62.600 61.300 0.040 0.000 1.347 452 I CB -0.375 37.638 38.000 0.022 0.000 1.044 452 I HN 0.261 nan 8.210 nan 0.000 0.408 453 L N 0.842 122.125 121.223 0.100 0.000 2.012 453 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 453 L C 2.204 179.129 176.870 0.091 0.000 1.073 453 L CA 1.983 56.887 54.840 0.107 0.000 0.748 453 L CB -0.424 41.683 42.059 0.080 0.000 0.891 453 L HN 0.148 nan 8.230 nan 0.000 0.431 454 L N -0.798 120.466 121.223 0.068 0.000 2.341 454 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 454 L C 2.285 179.167 176.870 0.021 0.000 1.115 454 L CA 0.988 55.867 54.840 0.066 0.000 0.820 454 L CB -0.577 41.500 42.059 0.030 0.000 0.944 454 L HN 0.503 nan 8.230 nan 0.000 0.452 455 N N -0.369 118.342 118.700 0.017 0.000 2.349 455 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 455 N C 1.790 177.306 175.510 0.011 0.000 1.024 455 N CA 0.792 53.841 53.050 -0.001 0.000 0.869 455 N CB 0.306 38.818 38.487 0.041 0.000 1.022 455 N HN 0.062 nan 8.380 nan 0.000 0.433 456 S N -0.397 115.320 115.700 0.028 0.000 2.423 456 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 456 S C 1.479 176.085 174.600 0.011 0.000 1.028 456 S CA 1.459 59.675 58.200 0.027 0.000 1.000 456 S CB -0.273 62.925 63.200 -0.003 0.000 0.797 456 S HN 0.614 nan 8.310 nan 0.000 0.487 457 G N -0.509 108.274 108.800 -0.028 0.000 3.377 457 G HA2 0.228 4.188 3.960 -0.000 0.000 0.257 457 G HA3 0.228 4.188 3.960 -0.000 0.000 0.257 457 G C 0.879 175.807 174.900 0.045 0.000 1.038 457 G CA -0.036 45.013 45.100 -0.084 0.000 0.809 457 G HN 0.341 nan 8.290 nan 0.000 0.526 458 V N -0.036 119.917 119.914 0.065 0.000 2.626 458 V HA -0.048 4.072 4.120 -0.000 0.000 0.252 458 V C 1.976 178.208 176.094 0.230 0.000 1.067 458 V CA 1.457 63.867 62.300 0.183 0.000 1.081 458 V CB -0.360 31.335 31.823 -0.213 0.000 0.686 458 V HN 0.463 nan 8.190 nan 0.000 0.468 459 Y N 0.521 121.012 120.300 0.319 0.000 2.503 459 Y HA 0.116 4.666 4.550 -0.000 0.000 0.278 459 Y C 2.211 178.269 175.900 0.263 0.000 1.111 459 Y CA 0.973 59.233 58.100 0.267 0.000 1.270 459 Y CB -0.378 38.189 38.460 0.179 0.000 1.063 459 Y HN 0.436 nan 8.280 nan 0.000 0.548 460 T N -2.433 112.360 114.554 0.399 0.000 3.264 460 T HA 0.225 4.575 4.350 -0.000 0.000 0.257 460 T C 0.150 174.982 174.700 0.220 0.000 0.976 460 T CA -0.275 62.015 62.100 0.315 0.000 0.908 460 T CB -1.289 67.749 68.868 0.284 0.000 1.082 460 T HN -0.141 nan 8.240 nan 0.000 0.567 469 L N 1.958 123.128 121.223 -0.090 0.000 2.291 469 L HA 0.163 4.503 4.340 -0.000 0.000 0.214 469 L C 2.109 178.941 176.870 -0.063 0.000 1.120 469 L CA 1.223 56.020 54.840 -0.071 0.000 0.799 469 L CB -0.408 41.633 42.059 -0.031 0.000 0.925 469 L HN 0.454 nan 8.230 nan 0.000 0.446 470 E N -0.155 120.008 120.200 -0.063 0.000 2.152 470 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 470 E C 1.953 178.519 176.600 -0.058 0.000 0.983 470 E CA 0.604 56.977 56.400 -0.045 0.000 0.818 470 E CB 0.163 29.836 29.700 -0.046 0.000 0.758 470 E HN 0.414 nan 8.360 nan 0.000 0.467 471 E N 1.162 121.287 120.200 -0.125 0.000 2.072 471 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 471 E C 1.908 178.385 176.600 -0.205 0.000 0.982 471 E CA 0.735 57.036 56.400 -0.166 0.000 0.803 471 E CB -0.044 29.507 29.700 -0.250 0.000 0.755 471 E HN 0.204 nan 8.360 nan 0.000 0.453 472 K N 0.884 121.113 120.400 -0.286 0.000 1.991 472 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 472 K C 1.828 178.391 176.600 -0.063 0.000 1.049 472 K CA 1.295 57.427 56.287 -0.258 0.000 0.932 472 K CB -0.224 32.199 32.500 -0.127 0.000 0.717 472 K HN 0.046 nan 8.250 nan 0.000 0.441 473 D N 0.020 120.451 120.400 0.051 0.000 2.133 473 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 473 D C 1.917 178.258 176.300 0.069 0.000 0.997 473 D CA 1.407 55.470 54.000 0.104 0.000 0.840 473 D CB -0.364 40.472 40.800 0.061 0.000 0.947 473 D HN 0.357 nan 8.370 nan 0.000 0.452 474 H N 0.375 119.414 119.070 -0.051 0.000 2.321 474 H HA -0.017 4.538 4.556 -0.000 0.000 0.300 474 H C 2.225 177.510 175.328 -0.072 0.000 1.087 474 H CA 1.398 57.413 56.048 -0.055 0.000 1.319 474 H CB -0.327 29.393 29.762 -0.070 0.000 1.379 474 H HN 0.083 nan 8.280 nan 0.000 0.501 475 I N 0.043 120.538 120.570 -0.126 0.000 2.226 475 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 475 I C 2.070 178.035 176.117 -0.254 0.000 1.100 475 I CA 1.329 62.496 61.300 -0.222 0.000 1.374 475 I CB -0.393 37.456 38.000 -0.252 0.000 1.057 475 I HN 0.480 nan 8.210 nan 0.000 0.413 476 H N 0.728 119.748 119.070 -0.083 0.000 2.462 476 H HA 0.014 4.569 4.556 -0.000 0.000 0.292 476 H C 2.346 177.629 175.328 -0.075 0.000 1.049 476 H CA 0.870 56.879 56.048 -0.065 0.000 1.334 476 H CB -0.094 29.645 29.762 -0.040 0.000 1.404 476 H HN 0.339 nan 8.280 nan 0.000 0.544 477 R N 0.210 120.704 120.500 -0.010 0.000 2.066 477 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 477 R C 2.418 178.656 176.300 -0.103 0.000 1.131 477 R CA 1.142 57.207 56.100 -0.059 0.000 0.955 477 R CB -0.301 29.942 30.300 -0.095 0.000 0.851 477 R HN 0.077 nan 8.270 nan 0.000 0.432 478 V N 1.792 121.588 119.914 -0.196 0.000 2.343 478 V HA -0.229 3.890 4.120 -0.000 0.000 0.247 478 V C 2.413 178.456 176.094 -0.084 0.000 1.051 478 V CA 1.588 63.786 62.300 -0.169 0.000 1.036 478 V CB -0.485 31.202 31.823 -0.227 0.000 0.654 478 V HN 0.280 nan 8.190 nan 0.000 0.451 479 L N -0.130 121.058 121.223 -0.058 0.000 2.042 479 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 479 L C 2.406 179.279 176.870 0.005 0.000 1.076 479 L CA 1.629 56.463 54.840 -0.010 0.000 0.749 479 L CB -0.710 41.366 42.059 0.028 0.000 0.893 479 L HN 0.351 nan 8.230 nan 0.000 0.432 480 D N -0.212 120.192 120.400 0.008 0.000 2.144 480 D HA -0.202 4.437 4.640 -0.000 0.000 0.199 480 D C 2.106 178.403 176.300 -0.005 0.000 0.984 480 D CA 1.072 55.077 54.000 0.009 0.000 0.834 480 D CB -0.010 40.795 40.800 0.008 0.000 0.955 480 D HN 0.066 nan 8.370 nan 0.000 0.465 481 K N 0.680 121.066 120.400 -0.025 0.000 2.057 481 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 481 K C 2.043 178.629 176.600 -0.024 0.000 1.049 481 K CA 0.679 56.947 56.287 -0.032 0.000 0.931 481 K CB -0.349 32.120 32.500 -0.051 0.000 0.714 481 K HN 0.126 nan 8.250 nan 0.000 0.440 482 I N 0.137 120.693 120.570 -0.023 0.000 2.394 482 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 482 I C 1.751 177.868 176.117 -0.001 0.000 1.136 482 I CA 1.318 62.607 61.300 -0.017 0.000 1.425 482 I CB -0.391 37.596 38.000 -0.021 0.000 1.079 482 I HN 0.193 nan 8.210 nan 0.000 0.425 483 T N 0.121 114.680 114.554 0.009 0.000 2.777 483 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 483 T C 1.468 176.185 174.700 0.028 0.000 1.040 483 T CA 1.507 63.620 62.100 0.022 0.000 1.141 483 T CB -0.294 68.591 68.868 0.028 0.000 0.868 483 T HN 0.292 nan 8.240 nan 0.000 0.444 484 D N 1.013 121.425 120.400 0.021 0.000 2.123 484 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 484 D C 2.346 178.674 176.300 0.047 0.000 0.992 484 D CA 1.288 55.306 54.000 0.028 0.000 0.833 484 D CB -0.685 40.118 40.800 0.006 0.000 0.954 484 D HN 0.335 nan 8.370 nan 0.000 0.455 485 T N 0.926 115.496 114.554 0.025 0.000 2.708 485 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 485 T C 2.231 176.974 174.700 0.072 0.000 1.037 485 T CA 0.480 62.604 62.100 0.040 0.000 1.146 485 T CB -0.394 68.477 68.868 0.004 0.000 0.865 485 T HN 0.107 nan 8.240 nan 0.000 0.435 486 L N 0.460 121.708 121.223 0.041 0.000 2.013 486 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 486 L C 2.498 179.395 176.870 0.045 0.000 1.073 486 L CA 1.042 55.902 54.840 0.033 0.000 0.753 486 L CB -0.493 41.578 42.059 0.021 0.000 0.890 486 L HN 0.250 nan 8.230 nan 0.000 0.432 487 I N -0.885 119.719 120.570 0.058 0.000 2.179 487 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 487 I C 2.535 178.690 176.117 0.064 0.000 1.088 487 I CA 1.595 62.929 61.300 0.056 0.000 1.357 487 I CB -1.496 36.542 38.000 0.062 0.000 1.051 487 I HN 0.442 nan 8.210 nan 0.000 0.409 488 H N 1.305 120.378 119.070 0.004 0.000 2.387 488 H HA -0.141 4.414 4.556 -0.001 0.000 0.299 488 H C 2.346 177.675 175.328 0.001 0.000 1.099 488 H CA 1.455 57.504 56.048 0.002 0.000 1.315 488 H CB 0.100 29.862 29.762 0.000 0.000 1.380 488 H HN 0.248 nan 8.280 nan 0.000 0.513 489 L N 0.015 121.263 121.223 0.043 0.000 2.083 489 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 489 L C 2.856 179.694 176.870 -0.055 0.000 1.083 489 L CA 1.110 55.944 54.840 -0.010 0.000 0.752 489 L CB -0.241 41.836 42.059 0.029 0.000 0.899 489 L HN 0.312 nan 8.230 nan 0.000 0.433 490 M N -1.263 118.314 119.600 -0.038 0.000 2.288 490 M HA -0.071 4.409 4.480 -0.000 0.000 0.266 490 M C 2.431 178.693 176.300 -0.063 0.000 1.072 490 M CA 1.363 56.641 55.300 -0.038 0.000 1.132 490 M CB -0.343 32.246 32.600 -0.018 0.000 1.386 490 M HN 0.263 nan 8.290 nan 0.000 0.432 491 A N 0.632 123.397 122.820 -0.092 0.000 1.897 491 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 491 A C 2.136 179.638 177.584 -0.136 0.000 1.181 491 A CA 1.390 53.364 52.037 -0.104 0.000 0.620 491 A CB -0.426 18.511 19.000 -0.106 0.000 0.821 491 A HN 0.343 nan 8.150 nan 0.000 0.443 492 K N -0.309 119.961 120.400 -0.217 0.000 2.044 492 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 492 K C 2.161 178.704 176.600 -0.094 0.000 1.049 492 K CA 1.354 57.532 56.287 -0.182 0.000 0.927 492 K CB -0.340 32.034 32.500 -0.209 0.000 0.713 492 K HN 0.439 nan 8.250 nan 0.000 0.443 493 A N -0.034 122.742 122.820 -0.074 0.000 2.125 493 A HA -0.012 4.307 4.320 -0.000 0.000 0.219 493 A C 1.400 178.961 177.584 -0.038 0.000 1.156 493 A CA 1.540 53.551 52.037 -0.043 0.000 0.671 493 A CB -0.413 18.569 19.000 -0.031 0.000 0.794 493 A HN 0.537 nan 8.150 nan 0.000 0.459 494 G N -1.917 106.855 108.800 -0.047 0.000 2.138 494 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.193 494 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.193 494 G C -0.023 174.857 174.900 -0.034 0.000 0.998 494 G CA -0.006 45.072 45.100 -0.037 0.000 0.668 494 G HN 0.402 nan 8.290 nan 0.000 0.516 495 L N 1.923 123.123 121.223 -0.039 0.000 2.426 495 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 495 L C 1.716 178.560 176.870 -0.042 0.000 1.169 495 L CA 0.106 54.921 54.840 -0.040 0.000 0.836 495 L CB 0.638 42.671 42.059 -0.043 0.000 1.112 495 L HN 0.432 nan 8.230 nan 0.000 0.465 496 T N -0.734 113.793 114.554 -0.046 0.000 2.813 496 T HA 0.197 4.547 4.350 -0.000 0.000 0.297 496 T C 1.372 176.039 174.700 -0.055 0.000 1.036 496 T CA -0.652 61.423 62.100 -0.042 0.000 1.044 496 T CB 0.816 69.661 68.868 -0.040 0.000 0.993 496 T HN 0.470 nan 8.240 nan 0.000 0.535 497 L N 0.413 121.619 121.223 -0.029 0.000 2.013 497 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 497 L C 3.255 180.076 176.870 -0.083 0.000 1.073 497 L CA 1.977 56.813 54.840 -0.007 0.000 0.753 497 L CB -0.673 41.412 42.059 0.043 0.000 0.890 497 L HN 0.866 nan 8.230 nan 0.000 0.432 498 Q N -0.150 119.575 119.800 -0.125 0.000 2.061 498 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 498 Q C 2.249 177.856 176.000 -0.655 0.000 0.984 498 Q CA 1.885 57.456 55.803 -0.386 0.000 0.846 498 Q CB -0.040 28.636 28.738 -0.103 0.000 0.902 498 Q HN 0.536 nan 8.270 nan 0.000 0.421 499 Q N -0.283 119.341 119.800 -0.293 0.000 2.124 499 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 499 Q C 2.174 178.055 176.000 -0.198 0.000 0.977 499 Q CA 1.616 57.295 55.803 -0.208 0.000 0.850 499 Q CB 0.005 28.680 28.738 -0.106 0.000 0.901 499 Q HN 0.509 nan 8.270 nan 0.000 0.429 500 Q N -0.249 119.446 119.800 -0.175 0.000 2.020 500 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 500 Q C 2.187 178.159 176.000 -0.047 0.000 0.982 500 Q CA 1.667 57.421 55.803 -0.081 0.000 0.838 500 Q CB -0.336 28.384 28.738 -0.030 0.000 0.899 500 Q HN 0.717 nan 8.270 nan 0.000 0.423 501 H N -0.184 118.895 119.070 0.015 0.000 2.423 501 H HA -0.049 4.508 4.556 0.000 0.000 0.297 501 H C 1.646 176.986 175.328 0.020 0.000 1.075 501 H CA 1.002 57.060 56.048 0.018 0.000 1.342 501 H CB -0.019 29.752 29.762 0.015 0.000 1.395 501 H HN 0.313 nan 8.280 nan 0.000 0.530 502 Q N 0.786 120.540 119.800 -0.076 0.000 2.046 502 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 502 Q C 2.619 178.643 176.000 0.039 0.000 0.975 502 Q CA 1.262 57.092 55.803 0.045 0.000 0.836 502 Q CB -0.026 28.672 28.738 -0.065 0.000 0.896 502 Q HN 0.432 nan 8.270 nan 0.000 0.428 503 R N 0.542 121.042 120.500 0.001 0.000 2.092 503 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 503 R C 2.250 178.578 176.300 0.048 0.000 1.119 503 R CA 0.782 56.896 56.100 0.024 0.000 0.970 503 R CB -0.191 30.113 30.300 0.006 0.000 0.864 503 R HN 0.202 nan 8.270 nan 0.000 0.440 504 L N 0.716 121.971 121.223 0.054 0.000 2.042 504 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 504 L C 2.201 179.116 176.870 0.075 0.000 1.076 504 L CA 2.217 57.096 54.840 0.065 0.000 0.749 504 L CB -0.696 41.407 42.059 0.074 0.000 0.893 504 L HN 0.233 nan 8.230 nan 0.000 0.432 505 A N -1.109 121.764 122.820 0.087 0.000 1.898 505 A HA -0.248 4.071 4.320 -0.000 0.000 0.216 505 A C 2.187 179.817 177.584 0.076 0.000 1.181 505 A CA 1.748 53.834 52.037 0.082 0.000 0.620 505 A CB -0.611 18.445 19.000 0.094 0.000 0.819 505 A HN 0.652 nan 8.150 nan 0.000 0.442 506 Q N -0.338 119.507 119.800 0.075 0.000 2.096 506 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 506 Q C 2.078 178.140 176.000 0.103 0.000 0.982 506 Q CA 1.568 57.418 55.803 0.077 0.000 0.850 506 Q CB -0.370 28.411 28.738 0.071 0.000 0.901 506 Q HN 0.687 nan 8.270 nan 0.000 0.422 507 L N 0.087 121.375 121.223 0.108 0.000 2.027 507 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 507 L C 2.260 179.209 176.870 0.132 0.000 1.074 507 L CA 0.975 55.897 54.840 0.136 0.000 0.745 507 L CB -0.430 41.686 42.059 0.095 0.000 0.898 507 L HN 0.272 nan 8.230 nan 0.000 0.433 508 L N -0.617 120.666 121.223 0.099 0.000 2.141 508 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 508 L C 2.467 179.393 176.870 0.093 0.000 1.094 508 L CA 0.848 55.742 54.840 0.091 0.000 0.763 508 L CB -0.398 41.707 42.059 0.077 0.000 0.908 508 L HN 0.294 nan 8.230 nan 0.000 0.437 509 L N -0.270 121.005 121.223 0.087 0.000 2.201 509 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 509 L C 2.443 179.368 176.870 0.090 0.000 1.105 509 L CA 1.120 56.005 54.840 0.075 0.000 0.775 509 L CB -0.274 41.818 42.059 0.056 0.000 0.913 509 L HN 0.255 nan 8.230 nan 0.000 0.440 510 I N -0.308 120.330 120.570 0.114 0.000 2.394 510 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 510 I C 2.342 178.554 176.117 0.158 0.000 1.136 510 I CA 1.062 62.443 61.300 0.134 0.000 1.425 510 I CB -0.187 37.922 38.000 0.181 0.000 1.079 510 I HN 0.239 nan 8.210 nan 0.000 0.425 511 L N -0.175 121.134 121.223 0.143 0.000 2.127 511 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 511 L C 2.715 179.642 176.870 0.096 0.000 1.089 511 L CA 1.291 56.200 54.840 0.116 0.000 0.757 511 L CB -0.728 41.391 42.059 0.099 0.000 0.899 511 L HN 0.265 nan 8.230 nan 0.000 0.434 512 S N -0.640 115.121 115.700 0.102 0.000 2.382 512 S HA -0.278 4.192 4.470 -0.000 0.000 0.228 512 S C 2.045 176.714 174.600 0.115 0.000 1.027 512 S CA 1.670 59.926 58.200 0.093 0.000 0.991 512 S CB -0.237 63.010 63.200 0.078 0.000 0.823 512 S HN 0.633 nan 8.310 nan 0.000 0.469 513 H N 0.453 119.543 119.070 0.035 0.000 2.428 513 H HA 0.225 4.781 4.556 -0.001 0.000 0.296 513 H C 1.794 177.158 175.328 0.060 0.000 1.062 513 H CA 1.612 57.685 56.048 0.042 0.000 1.350 513 H CB -0.277 29.483 29.762 -0.004 0.000 1.403 513 H HN 0.441 nan 8.280 nan 0.000 0.533 514 I N -0.224 120.315 120.570 -0.052 0.000 2.315 514 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 514 I C 2.525 178.580 176.117 -0.103 0.000 1.117 514 I CA 0.933 62.166 61.300 -0.113 0.000 1.404 514 I CB -0.174 37.826 38.000 -0.000 0.000 1.071 514 I HN 0.177 nan 8.210 nan 0.000 0.419 515 R N 0.689 121.169 120.500 -0.033 0.000 2.073 515 R HA -0.255 4.085 4.340 -0.000 0.000 0.234 515 R C 2.375 178.658 176.300 -0.028 0.000 1.134 515 R CA 1.905 57.991 56.100 -0.023 0.000 0.952 515 R CB -0.765 29.551 30.300 0.027 0.000 0.850 515 R HN 0.364 nan 8.270 nan 0.000 0.433 516 H N -0.254 118.751 119.070 -0.109 0.000 2.290 516 H HA -0.075 4.481 4.556 -0.001 0.000 0.298 516 H C 1.845 177.089 175.328 -0.139 0.000 1.087 516 H CA 2.667 58.653 56.048 -0.104 0.000 1.291 516 H CB -0.160 29.556 29.762 -0.076 0.000 1.369 516 H HN 0.192 nan 8.280 nan 0.000 0.492 517 M N -0.946 118.498 119.600 -0.261 0.000 2.149 517 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 517 M C 2.643 178.814 176.300 -0.215 0.000 1.064 517 M CA 1.691 56.825 55.300 -0.278 0.000 1.102 517 M CB -0.301 32.123 32.600 -0.294 0.000 1.369 517 M HN 0.307 nan 8.290 nan 0.000 0.408 518 S N 0.810 116.392 115.700 -0.196 0.000 2.359 518 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 518 S C 1.658 176.157 174.600 -0.169 0.000 1.035 518 S CA 1.663 59.746 58.200 -0.195 0.000 1.018 518 S CB -0.285 62.792 63.200 -0.204 0.000 0.876 518 S HN 0.450 nan 8.310 nan 0.000 0.448 519 N N 1.325 119.927 118.700 -0.163 0.000 2.166 519 N HA -0.018 4.722 4.740 -0.000 0.000 0.186 519 N C 1.666 177.095 175.510 -0.135 0.000 1.019 519 N CA 0.888 53.854 53.050 -0.140 0.000 0.856 519 N CB -0.312 38.103 38.487 -0.119 0.000 0.993 519 N HN 0.351 nan 8.380 nan 0.000 0.426 520 K N 0.581 120.868 120.400 -0.187 0.000 2.097 520 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 520 K C 2.015 178.679 176.600 0.107 0.000 1.050 520 K CA 0.835 57.077 56.287 -0.075 0.000 0.938 520 K CB -0.854 31.568 32.500 -0.130 0.000 0.718 520 K HN 0.243 nan 8.250 nan 0.000 0.442 521 G N 1.527 110.338 108.800 0.018 0.000 2.453 521 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 521 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 521 G C 1.504 176.472 174.900 0.112 0.000 1.201 521 G CA 0.806 45.941 45.100 0.058 0.000 0.784 521 G HN 0.124 nan 8.290 nan 0.000 0.545 522 M N 0.665 120.297 119.600 0.053 0.000 2.195 522 M HA -0.081 4.399 4.480 -0.000 0.000 0.260 522 M C 2.196 178.584 176.300 0.147 0.000 1.066 522 M CA 1.260 56.635 55.300 0.126 0.000 1.089 522 M CB -1.111 31.506 32.600 0.028 0.000 1.377 522 M HN 0.492 nan 8.290 nan 0.000 0.411 523 E N -0.466 119.755 120.200 0.036 0.000 2.077 523 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 523 E C 1.872 178.434 176.600 -0.063 0.000 0.989 523 E CA 1.054 57.417 56.400 -0.063 0.000 0.800 523 E CB 0.072 29.670 29.700 -0.170 0.000 0.746 523 E HN 0.592 nan 8.360 nan 0.000 0.452 524 H N -0.271 118.839 119.070 0.066 0.000 2.512 524 H HA 0.001 4.557 4.556 0.000 0.000 0.279 524 H C 2.254 177.638 175.328 0.093 0.000 0.999 524 H CA 0.522 56.610 56.048 0.066 0.000 1.283 524 H CB 0.272 30.057 29.762 0.039 0.000 1.421 524 H HN 0.246 nan 8.280 nan 0.000 0.554 525 L N 0.358 121.727 121.223 0.244 0.000 2.046 525 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 525 L C 1.446 178.388 176.870 0.119 0.000 1.077 525 L CA 1.316 56.266 54.840 0.182 0.000 0.747 525 L CB -0.218 41.979 42.059 0.231 0.000 0.896 525 L HN 0.185 nan 8.230 nan 0.000 0.432 526 Y N -1.542 118.785 120.300 0.045 0.000 2.502 526 Y HA -0.016 4.534 4.550 -0.000 0.000 0.295 526 Y C 2.171 178.078 175.900 0.011 0.000 1.193 526 Y CA 0.144 58.260 58.100 0.027 0.000 1.295 526 Y CB 0.262 38.732 38.460 0.016 0.000 1.059 526 Y HN 0.160 nan 8.280 nan 0.000 0.514 527 S N -0.843 114.937 115.700 0.133 0.000 2.591 527 S HA 0.198 4.667 4.470 -0.000 0.000 0.235 527 S C 1.115 175.755 174.600 0.065 0.000 1.074 527 S CA 0.529 58.775 58.200 0.077 0.000 0.925 527 S CB -0.056 63.167 63.200 0.039 0.000 0.818 527 S HN 0.266 nan 8.310 nan 0.000 0.535 534 V N 2.152 122.038 119.914 -0.047 0.000 2.988 534 V HA -0.023 4.097 4.120 -0.000 0.000 0.272 534 V C -1.250 174.765 176.094 -0.132 0.000 1.539 534 V CA 0.778 63.071 62.300 -0.011 0.000 1.508 534 V CB -0.134 31.809 31.823 0.199 0.000 0.887 534 V HN 0.791 nan 8.190 nan 0.000 0.522 535 P HA 0.035 nan 4.420 nan 0.000 0.255 535 P C 0.005 177.204 177.300 -0.168 0.000 1.173 535 P CA 0.431 63.303 63.100 -0.379 0.000 0.780 535 P CB 0.077 31.312 31.700 -0.774 0.000 0.758 536 S N 3.081 118.732 115.700 -0.081 0.000 2.624 536 S HA 0.082 4.552 4.470 -0.000 0.000 0.263 536 S C 0.990 175.621 174.600 0.052 0.000 1.287 536 S CA -0.386 57.827 58.200 0.021 0.000 0.990 536 S CB 0.283 63.504 63.200 0.036 0.000 0.950 536 S HN 0.440 nan 8.310 nan 0.000 0.561 537 Y N 1.238 121.544 120.300 0.008 0.000 2.145 537 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 537 Y C 1.640 177.548 175.900 0.014 0.000 1.145 537 Y CA 2.435 60.548 58.100 0.021 0.000 1.148 537 Y CB -0.732 37.757 38.460 0.049 0.000 0.981 537 Y HN 0.738 nan 8.280 nan 0.000 0.507 538 D N 0.218 120.755 120.400 0.227 0.000 2.104 538 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 538 D C 2.123 178.420 176.300 -0.005 0.000 0.994 538 D CA 1.551 55.626 54.000 0.125 0.000 0.830 538 D CB -0.743 40.129 40.800 0.120 0.000 0.959 538 D HN 0.382 nan 8.370 nan 0.000 0.452 539 L N 0.527 121.737 121.223 -0.022 0.000 1.990 539 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 539 L C 2.020 178.835 176.870 -0.093 0.000 1.072 539 L CA 1.598 56.402 54.840 -0.059 0.000 0.755 539 L CB -0.641 41.371 42.059 -0.078 0.000 0.889 539 L HN 0.080 nan 8.230 nan 0.000 0.432 540 L N -1.368 119.777 121.223 -0.130 0.000 2.131 540 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 540 L C 2.437 179.212 176.870 -0.158 0.000 1.092 540 L CA 0.805 55.556 54.840 -0.147 0.000 0.759 540 L CB -0.651 41.307 42.059 -0.169 0.000 0.903 540 L HN 0.376 nan 8.230 nan 0.000 0.435 541 L N 0.540 121.633 121.223 -0.217 0.000 2.044 541 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 541 L C 2.827 179.650 176.870 -0.078 0.000 1.075 541 L CA 2.413 57.144 54.840 -0.181 0.000 0.747 541 L CB -0.999 40.939 42.059 -0.202 0.000 0.903 541 L HN 0.266 nan 8.230 nan 0.000 0.435 542 E N -0.378 119.788 120.200 -0.056 0.000 2.058 542 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 542 E C 2.050 178.630 176.600 -0.033 0.000 0.997 542 E CA 2.205 58.587 56.400 -0.031 0.000 0.801 542 E CB -0.966 28.719 29.700 -0.024 0.000 0.746 542 E HN 0.677 nan 8.360 nan 0.000 0.450 543 M N -0.407 119.167 119.600 -0.044 0.000 2.374 543 M HA 0.085 4.565 4.480 -0.000 0.000 0.264 543 M C 2.517 178.802 176.300 -0.024 0.000 1.067 543 M CA 0.855 56.132 55.300 -0.039 0.000 1.103 543 M CB -0.082 32.488 32.600 -0.050 0.000 1.402 543 M HN 0.258 nan 8.290 nan 0.000 0.444 544 L N -0.316 120.894 121.223 -0.022 0.000 2.109 544 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 544 L C 0.122 176.993 176.870 0.002 0.000 1.086 544 L CA 0.580 55.421 54.840 0.002 0.000 0.760 544 L CB -0.270 41.789 42.059 -0.000 0.000 0.910 544 L HN 0.155 nan 8.230 nan 0.000 0.437 545 D N 1.107 121.502 120.400 -0.008 0.000 2.359 545 D HA 0.456 5.095 4.640 -0.000 0.000 0.250 545 D C -0.043 176.255 176.300 -0.004 0.000 1.264 545 D CA 0.421 54.419 54.000 -0.004 0.000 0.911 545 D CB 0.930 41.728 40.800 -0.004 0.000 1.056 545 D HN 0.235 nan 8.370 nan 0.000 0.499 546 A N 0.000 122.820 122.820 -0.001 0.000 2.254 546 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 546 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 546 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 546 A HN 0.000 nan 8.150 nan 0.000 0.486