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 2qr9_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXT LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LSDLLLEMLD AHRLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.884 176.870 0.024 0.000 1.165 306 L CA 0.000 54.852 54.840 0.019 0.000 0.813 306 L CB 0.000 42.071 42.059 0.020 0.000 0.961 307 A N 2.637 125.484 122.820 0.045 0.000 1.969 307 A HA 0.049 4.386 4.320 0.029 0.000 0.218 307 A C 1.460 179.049 177.584 0.009 0.000 1.169 307 A CA 1.844 53.897 52.037 0.026 0.000 0.635 307 A CB -0.646 18.375 19.000 0.036 0.000 0.810 307 A HN 0.687 nan 8.150 nan 0.000 0.445 308 L N 0.437 121.676 121.223 0.026 0.000 2.376 308 L HA -0.066 4.291 4.340 0.029 0.000 0.219 308 L C 2.408 179.278 176.870 -0.000 0.000 1.133 308 L CA 1.232 56.078 54.840 0.010 0.000 0.816 308 L CB -0.271 41.806 42.059 0.029 0.000 0.933 308 L HN 0.571 nan 8.230 nan 0.000 0.449 309 S N -1.074 114.627 115.700 0.001 0.000 2.535 309 S HA 0.173 4.660 4.470 0.029 0.000 0.214 309 S C 0.782 175.373 174.600 -0.016 0.000 0.980 309 S CA -0.448 57.748 58.200 -0.007 0.000 0.907 309 S CB -0.231 62.968 63.200 -0.002 0.000 0.790 309 S HN 0.182 nan 8.310 nan 0.000 0.510 310 L N 3.490 124.702 121.223 -0.019 0.000 2.514 310 L HA 0.163 4.521 4.340 0.029 0.000 0.280 310 L C 1.378 178.220 176.870 -0.047 0.000 1.223 310 L CA -0.094 54.728 54.840 -0.029 0.000 0.864 310 L CB 0.255 42.297 42.059 -0.030 0.000 1.118 310 L HN 0.371 nan 8.230 nan 0.000 0.494 311 T N -0.149 114.371 114.554 -0.057 0.000 2.732 311 T HA 0.323 4.690 4.350 0.029 0.000 0.287 311 T C 1.182 175.805 174.700 -0.129 0.000 0.993 311 T CA -0.145 61.898 62.100 -0.095 0.000 0.966 311 T CB 1.233 70.044 68.868 -0.095 0.000 1.047 311 T HN 0.634 nan 8.240 nan 0.000 0.527 312 A N 0.595 123.273 122.820 -0.237 0.000 1.877 312 A HA -0.061 4.276 4.320 0.029 0.000 0.216 312 A C 2.110 179.598 177.584 -0.160 0.000 1.186 312 A CA 1.696 53.564 52.037 -0.281 0.000 0.620 312 A CB -1.150 17.429 19.000 -0.702 0.000 0.822 312 A HN 0.911 nan 8.150 nan 0.000 0.443 313 D N -0.392 119.914 120.400 -0.157 0.000 2.144 313 D HA -0.153 4.504 4.640 0.029 0.000 0.199 313 D C 2.159 178.454 176.300 -0.008 0.000 0.984 313 D CA 1.477 55.472 54.000 -0.008 0.000 0.834 313 D CB -0.360 40.458 40.800 0.030 0.000 0.955 313 D HN 0.644 nan 8.370 nan 0.000 0.465 314 Q N -0.478 119.304 119.800 -0.030 0.000 2.172 314 Q HA -0.081 4.276 4.340 0.029 0.000 0.200 314 Q C 2.045 178.034 176.000 -0.019 0.000 0.964 314 Q CA 0.686 56.478 55.803 -0.019 0.000 0.855 314 Q CB -0.054 28.670 28.738 -0.023 0.000 0.918 314 Q HN 0.178 nan 8.270 nan 0.000 0.444 315 M N 0.179 119.760 119.600 -0.031 0.000 2.086 315 M HA -0.128 4.369 4.480 0.029 0.000 0.261 315 M C 1.902 178.192 176.300 -0.016 0.000 1.067 315 M CA 1.497 56.779 55.300 -0.030 0.000 1.116 315 M CB -0.261 32.314 32.600 -0.042 0.000 1.348 315 M HN -0.019 nan 8.290 nan 0.000 0.407 316 V N -0.322 119.590 119.914 -0.003 0.000 2.343 316 V HA -0.245 3.892 4.120 0.029 0.000 0.247 316 V C 2.367 178.471 176.094 0.016 0.000 1.051 316 V CA 2.038 64.345 62.300 0.011 0.000 1.036 316 V CB -1.006 30.839 31.823 0.036 0.000 0.654 316 V HN 0.562 nan 8.190 nan 0.000 0.451 317 S N 0.220 115.930 115.700 0.017 0.000 2.353 317 S HA -0.225 4.262 4.470 0.029 0.000 0.222 317 S C 2.251 176.863 174.600 0.020 0.000 1.035 317 S CA 1.571 59.784 58.200 0.022 0.000 1.025 317 S CB -0.603 62.608 63.200 0.019 0.000 0.902 317 S HN 0.663 nan 8.310 nan 0.000 0.440 318 A N 1.459 124.284 122.820 0.008 0.000 1.883 318 A HA -0.090 4.247 4.320 0.029 0.000 0.217 318 A C 2.160 179.752 177.584 0.013 0.000 1.186 318 A CA 1.450 53.489 52.037 0.004 0.000 0.624 318 A CB -0.856 18.135 19.000 -0.015 0.000 0.822 318 A HN 0.463 nan 8.150 nan 0.000 0.444 319 L N -0.766 120.464 121.223 0.011 0.000 2.056 319 L HA -0.155 4.202 4.340 0.029 0.000 0.207 319 L C 2.562 179.481 176.870 0.081 0.000 1.078 319 L CA 0.949 55.814 54.840 0.042 0.000 0.749 319 L CB -0.563 41.504 42.059 0.014 0.000 0.901 319 L HN 0.368 nan 8.230 nan 0.000 0.433 320 L N -0.617 120.640 121.223 0.056 0.000 2.083 320 L HA -0.233 4.124 4.340 0.029 0.000 0.209 320 L C 2.220 179.141 176.870 0.085 0.000 1.083 320 L CA 1.162 56.044 54.840 0.069 0.000 0.752 320 L CB -0.596 41.496 42.059 0.056 0.000 0.899 320 L HN 0.324 nan 8.230 nan 0.000 0.433 321 D N 0.133 120.576 120.400 0.072 0.000 2.178 321 D HA -0.097 4.560 4.640 0.029 0.000 0.202 321 D C 1.961 178.322 176.300 0.101 0.000 0.974 321 D CA 1.302 55.346 54.000 0.074 0.000 0.841 321 D CB 0.316 41.147 40.800 0.053 0.000 0.953 321 D HN 0.310 nan 8.370 nan 0.000 0.478 322 A N 0.664 123.561 122.820 0.129 0.000 2.238 322 A HA -0.030 4.307 4.320 0.029 0.000 0.208 322 A C 0.823 178.606 177.584 0.332 0.000 1.177 322 A CA 0.146 52.301 52.037 0.197 0.000 0.804 322 A CB 0.105 19.179 19.000 0.124 0.000 0.823 322 A HN -0.043 nan 8.150 nan 0.000 0.482 323 E N 1.849 122.184 120.200 0.225 0.000 2.415 323 E HA 0.150 4.518 4.350 0.029 0.000 0.263 323 E C -2.154 174.513 176.600 0.112 0.000 0.995 323 E CA -1.289 55.203 56.400 0.153 0.000 0.915 323 E CB 0.459 30.228 29.700 0.115 0.000 0.951 323 E HN 0.357 nan 8.360 nan 0.000 0.449 324 P HA 0.252 nan 4.420 nan 0.000 0.276 324 P C -2.360 174.912 177.300 -0.048 0.000 1.252 324 P CA -1.189 61.919 63.100 0.014 0.000 0.802 324 P CB -0.226 31.466 31.700 -0.013 0.000 1.035 325 P HA 0.298 nan 4.420 nan 0.000 0.274 325 P C -0.213 177.016 177.300 -0.118 0.000 1.246 325 P CA -0.237 62.794 63.100 -0.115 0.000 0.795 325 P CB 0.717 32.324 31.700 -0.155 0.000 1.006 326 I N 1.178 121.710 120.570 -0.064 0.000 2.371 326 I HA 0.186 4.373 4.170 0.029 0.000 0.290 326 I C 0.648 176.723 176.117 -0.070 0.000 1.028 326 I CA -0.450 60.803 61.300 -0.078 0.000 1.345 326 I CB 0.194 38.137 38.000 -0.094 0.000 1.407 326 I HN 0.081 nan 8.210 nan 0.000 0.501 327 L N 6.179 127.362 121.223 -0.065 0.000 2.360 327 L HA 0.422 4.779 4.340 0.029 0.000 0.271 327 L C -0.657 176.197 176.870 -0.026 0.000 1.057 327 L CA -0.845 54.009 54.840 0.022 0.000 0.803 327 L CB 0.968 43.056 42.059 0.048 0.000 1.207 327 L HN 0.377 nan 8.230 nan 0.000 0.445 328 Y N 0.148 120.473 120.300 0.041 0.000 2.301 328 Y HA 0.162 4.729 4.550 0.029 0.000 0.325 328 Y C 0.931 176.877 175.900 0.077 0.000 1.203 328 Y CA -0.144 57.991 58.100 0.058 0.000 1.255 328 Y CB 1.578 40.072 38.460 0.056 0.000 1.232 328 Y HN 0.593 nan 8.280 nan 0.000 0.501 329 S N 1.246 117.065 115.700 0.200 0.000 2.632 329 S HA 0.169 4.656 4.470 0.029 0.000 0.267 329 S C 0.362 175.094 174.600 0.219 0.000 1.276 329 S CA -0.831 57.479 58.200 0.184 0.000 0.998 329 S CB 0.912 64.211 63.200 0.166 0.000 0.953 329 S HN 0.648 nan 8.310 nan 0.000 0.547 330 E N 0.455 120.760 120.200 0.175 0.000 2.365 330 E HA 0.028 4.395 4.350 0.029 0.000 0.188 330 E C -0.363 176.333 176.600 0.161 0.000 1.102 330 E CA -0.154 56.331 56.400 0.142 0.000 0.927 330 E CB -0.689 29.069 29.700 0.096 0.000 1.073 330 E HN 0.763 nan 8.360 nan 0.000 0.467 331 Y N 2.328 122.684 120.300 0.093 0.000 2.865 331 Y HA -0.141 4.426 4.550 0.029 0.000 0.338 331 Y C 0.188 176.107 175.900 0.032 0.000 1.269 331 Y CA 0.136 58.286 58.100 0.083 0.000 1.585 331 Y CB 0.392 38.925 38.460 0.121 0.000 1.224 331 Y HN -0.161 nan 8.280 nan 0.000 0.554 332 D N 9.407 129.514 120.400 -0.490 0.000 2.454 332 D HA 0.209 4.866 4.640 0.029 0.000 0.225 332 D C -2.072 173.710 176.300 -0.864 0.000 1.081 332 D CA -2.403 51.277 54.000 -0.532 0.000 0.864 332 D CB 1.391 42.042 40.800 -0.248 0.000 1.040 332 D HN 0.403 nan 8.370 nan 0.000 0.517 333 P HA 0.004 nan 4.420 nan 0.000 0.253 333 P C 0.959 178.067 177.300 -0.320 0.000 1.260 333 P CA 0.295 62.983 63.100 -0.686 0.000 0.800 333 P CB -0.042 31.408 31.700 -0.417 0.000 1.162 334 T N -3.843 110.547 114.554 -0.272 0.000 3.067 334 T HA 0.145 4.513 4.350 0.029 0.000 0.261 334 T C 1.061 175.676 174.700 -0.142 0.000 1.110 334 T CA 0.344 62.346 62.100 -0.164 0.000 1.113 334 T CB -0.508 68.283 68.868 -0.128 0.000 0.917 334 T HN 0.152 nan 8.240 nan 0.000 0.499 335 R N 1.393 121.783 120.500 -0.183 0.000 2.807 335 R HA 0.797 5.154 4.340 0.029 0.000 0.276 335 R C -3.190 173.000 176.300 -0.182 0.000 0.979 335 R CA -2.120 53.895 56.100 -0.141 0.000 0.928 335 R CB -0.614 29.617 30.300 -0.115 0.000 1.191 335 R HN 0.324 nan 8.270 nan 0.000 0.471 336 P HA 0.380 nan 4.420 nan 0.000 0.274 336 P C -0.762 176.482 177.300 -0.094 0.000 1.246 336 P CA -0.519 62.516 63.100 -0.108 0.000 0.795 336 P CB 0.230 31.923 31.700 -0.012 0.000 1.006 337 F N 0.173 120.164 119.950 0.069 0.000 2.459 337 F HA 0.236 4.781 4.527 0.030 0.000 0.346 337 F C 1.549 177.369 175.800 0.033 0.000 1.128 337 F CA 0.397 58.433 58.000 0.060 0.000 1.268 337 F CB 0.667 39.697 39.000 0.049 0.000 1.161 337 F HN 0.294 nan 8.300 nan 0.000 0.583 338 S N 0.746 116.602 115.700 0.259 0.000 2.715 338 S HA 0.296 4.783 4.470 0.029 0.000 0.307 338 S C 0.767 175.436 174.600 0.114 0.000 1.119 338 S CA -0.779 57.508 58.200 0.145 0.000 0.937 338 S CB 1.626 64.880 63.200 0.091 0.000 1.150 338 S HN 0.756 nan 8.310 nan 0.000 0.521 339 E N 0.685 120.924 120.200 0.065 0.000 2.049 339 E HA -0.222 4.145 4.350 0.029 0.000 0.198 339 E C 2.053 178.681 176.600 0.046 0.000 1.007 339 E CA 1.678 58.103 56.400 0.042 0.000 0.809 339 E CB -0.625 29.095 29.700 0.033 0.000 0.749 339 E HN 0.770 nan 8.360 nan 0.000 0.450 340 A N 0.545 123.394 122.820 0.048 0.000 1.930 340 A HA -0.181 4.156 4.320 0.029 0.000 0.217 340 A C 2.346 179.968 177.584 0.063 0.000 1.175 340 A CA 2.061 54.124 52.037 0.042 0.000 0.627 340 A CB -0.732 18.287 19.000 0.032 0.000 0.815 340 A HN 0.463 nan 8.150 nan 0.000 0.443 341 S N -0.945 114.816 115.700 0.101 0.000 2.387 341 S HA -0.109 4.378 4.470 0.029 0.000 0.226 341 S C 2.089 176.796 174.600 0.179 0.000 1.026 341 S CA 1.415 59.700 58.200 0.143 0.000 0.972 341 S CB -0.465 62.836 63.200 0.169 0.000 0.814 341 S HN 0.536 nan 8.310 nan 0.000 0.477 342 M N 0.380 120.069 119.600 0.149 0.000 2.123 342 M HA 0.030 4.527 4.480 0.029 0.000 0.263 342 M C 2.079 178.361 176.300 -0.030 0.000 1.069 342 M CA 1.457 56.764 55.300 0.012 0.000 1.133 342 M CB -0.206 32.275 32.600 -0.199 0.000 1.356 342 M HN 0.247 nan 8.290 nan 0.000 0.415 343 M N 0.111 119.709 119.600 -0.003 0.000 2.202 343 M HA -0.104 4.393 4.480 0.029 0.000 0.262 343 M C 2.222 178.532 176.300 0.015 0.000 1.063 343 M CA 1.720 57.024 55.300 0.006 0.000 1.097 343 M CB -1.968 30.649 32.600 0.028 0.000 1.382 343 M HN 0.489 nan 8.290 nan 0.000 0.413 344 G N 0.129 108.949 108.800 0.034 0.000 2.421 344 G HA2 -0.155 3.822 3.960 0.029 0.000 0.216 344 G HA3 -0.155 3.822 3.960 0.029 0.000 0.216 344 G C 1.694 176.621 174.900 0.046 0.000 1.171 344 G CA 0.419 45.544 45.100 0.041 0.000 0.775 344 G HN 0.388 nan 8.290 nan 0.000 0.543 345 L N -0.027 121.232 121.223 0.060 0.000 1.970 345 L HA -0.103 4.254 4.340 0.029 0.000 0.212 345 L C 2.998 179.868 176.870 0.001 0.000 1.071 345 L CA 1.023 55.899 54.840 0.060 0.000 0.751 345 L CB -0.611 41.508 42.059 0.101 0.000 0.889 345 L HN 0.203 nan 8.230 nan 0.000 0.432 346 L N -0.489 120.689 121.223 -0.075 0.000 2.042 346 L HA -0.210 4.147 4.340 0.029 0.000 0.210 346 L C 2.824 179.701 176.870 0.010 0.000 1.076 346 L CA 1.936 56.717 54.840 -0.098 0.000 0.749 346 L CB -1.173 40.769 42.059 -0.195 0.000 0.893 346 L HN 0.492 nan 8.230 nan 0.000 0.432 347 T N -3.419 111.151 114.554 0.027 0.000 2.857 347 T HA -0.180 4.188 4.350 0.029 0.000 0.266 347 T C 1.765 176.492 174.700 0.046 0.000 1.048 347 T CA 1.262 63.392 62.100 0.050 0.000 1.139 347 T CB -0.492 68.401 68.868 0.041 0.000 0.874 347 T HN 0.326 nan 8.240 nan 0.000 0.455 348 N N 1.016 119.743 118.700 0.044 0.000 2.106 348 N HA -0.094 4.664 4.740 0.029 0.000 0.188 348 N C 1.996 177.545 175.510 0.065 0.000 1.029 348 N CA 1.278 54.358 53.050 0.050 0.000 0.848 348 N CB -0.339 38.181 38.487 0.055 0.000 1.007 348 N HN 0.322 nan 8.380 nan 0.000 0.423 349 L N 1.747 123.013 121.223 0.072 0.000 1.970 349 L HA -0.098 4.259 4.340 0.029 0.000 0.212 349 L C 2.502 179.432 176.870 0.101 0.000 1.071 349 L CA 2.216 57.109 54.840 0.089 0.000 0.751 349 L CB -1.224 40.887 42.059 0.087 0.000 0.889 349 L HN 0.230 nan 8.230 nan 0.000 0.432 350 A N -0.944 121.941 122.820 0.107 0.000 1.908 350 A HA -0.321 4.016 4.320 0.029 0.000 0.218 350 A C 2.096 179.735 177.584 0.092 0.000 1.181 350 A CA 2.097 54.216 52.037 0.137 0.000 0.627 350 A CB -1.141 17.976 19.000 0.194 0.000 0.818 350 A HN 0.639 nan 8.150 nan 0.000 0.445 351 D N -1.019 119.412 120.400 0.052 0.000 2.117 351 D HA -0.151 4.507 4.640 0.029 0.000 0.197 351 D C 2.182 178.506 176.300 0.038 0.000 0.987 351 D CA 1.434 55.442 54.000 0.013 0.000 0.829 351 D CB -0.098 40.703 40.800 0.002 0.000 0.961 351 D HN 0.430 nan 8.370 nan 0.000 0.460 352 R N -0.006 120.538 120.500 0.073 0.000 2.092 352 R HA -0.059 4.298 4.340 0.029 0.000 0.231 352 R C 2.337 178.746 176.300 0.182 0.000 1.119 352 R CA 1.257 57.425 56.100 0.112 0.000 0.970 352 R CB -0.138 30.242 30.300 0.133 0.000 0.864 352 R HN 0.375 nan 8.270 nan 0.000 0.440 353 E N 0.577 120.877 120.200 0.166 0.000 2.150 353 E HA -0.168 4.199 4.350 0.029 0.000 0.193 353 E C 1.985 178.685 176.600 0.166 0.000 0.985 353 E CA 0.794 57.304 56.400 0.185 0.000 0.814 353 E CB -0.039 29.739 29.700 0.131 0.000 0.752 353 E HN 0.286 nan 8.360 nan 0.000 0.466 354 L N 0.486 121.776 121.223 0.111 0.000 2.131 354 L HA -0.196 4.161 4.340 0.029 0.000 0.210 354 L C 2.344 179.251 176.870 0.062 0.000 1.092 354 L CA 0.696 55.582 54.840 0.077 0.000 0.759 354 L CB -0.204 41.848 42.059 -0.012 0.000 0.903 354 L HN 0.061 nan 8.230 nan 0.000 0.435 355 V N -1.202 118.725 119.914 0.023 0.000 2.358 355 V HA -0.293 3.844 4.120 0.029 0.000 0.246 355 V C 2.417 178.469 176.094 -0.070 0.000 1.047 355 V CA 1.571 63.839 62.300 -0.053 0.000 1.035 355 V CB -0.847 30.899 31.823 -0.128 0.000 0.658 355 V HN 0.475 nan 8.190 nan 0.000 0.452 356 H N -0.754 118.359 119.070 0.073 0.000 2.456 356 H HA -0.116 4.457 4.556 0.028 0.000 0.296 356 H C 2.211 177.620 175.328 0.135 0.000 1.079 356 H CA 1.956 58.059 56.048 0.092 0.000 1.322 356 H CB -0.080 29.726 29.762 0.072 0.000 1.388 356 H HN 0.406 nan 8.280 nan 0.000 0.538 357 M N 0.455 120.194 119.600 0.231 0.000 2.200 357 M HA -0.095 4.402 4.480 0.029 0.000 0.265 357 M C 1.994 178.479 176.300 0.309 0.000 1.066 357 M CA 1.212 56.668 55.300 0.260 0.000 1.127 357 M CB -0.016 32.693 32.600 0.181 0.000 1.379 357 M HN 0.079 nan 8.290 nan 0.000 0.420 358 I N 0.937 121.613 120.570 0.177 0.000 2.226 358 I HA -0.346 3.841 4.170 0.029 0.000 0.245 358 I C 2.013 178.189 176.117 0.098 0.000 1.100 358 I CA 1.285 62.657 61.300 0.119 0.000 1.374 358 I CB -0.646 37.404 38.000 0.082 0.000 1.057 358 I HN 0.415 nan 8.210 nan 0.000 0.413 359 N N -0.252 118.518 118.700 0.115 0.000 2.244 359 N HA -0.224 4.533 4.740 0.029 0.000 0.183 359 N C 1.645 177.239 175.510 0.139 0.000 1.016 359 N CA 1.385 54.498 53.050 0.107 0.000 0.866 359 N CB -0.227 38.318 38.487 0.096 0.000 0.980 359 N HN 0.517 nan 8.380 nan 0.000 0.430 360 W N 2.381 123.676 121.300 -0.008 0.000 2.379 360 W HA -0.010 4.666 4.660 0.027 0.000 0.307 360 W C 2.386 178.826 176.519 -0.130 0.000 1.200 360 W CA 1.700 59.020 57.345 -0.041 0.000 1.297 360 W CB -0.361 29.083 29.460 -0.027 0.000 1.140 360 W HN -0.007 nan 8.180 nan 0.000 0.507 361 A N 1.040 123.625 122.820 -0.392 0.000 1.908 361 A HA -0.257 4.080 4.320 0.029 0.000 0.218 361 A C 1.899 178.983 177.584 -0.834 0.000 1.181 361 A CA 2.219 53.601 52.037 -1.091 0.000 0.627 361 A CB -0.814 17.571 19.000 -1.025 0.000 0.818 361 A HN 0.433 nan 8.150 nan 0.000 0.445 362 K N -0.757 119.464 120.400 -0.299 0.000 2.280 362 K HA -0.073 4.264 4.320 0.029 0.000 0.202 362 K C 1.868 178.427 176.600 -0.067 0.000 1.047 362 K CA 1.225 57.508 56.287 -0.007 0.000 0.942 362 K CB -0.096 32.437 32.500 0.055 0.000 0.739 362 K HN 0.418 nan 8.250 nan 0.000 0.457 363 R N 0.352 120.733 120.500 -0.199 0.000 2.300 363 R HA 0.104 4.461 4.340 0.029 0.000 0.199 363 R C -0.155 175.984 176.300 -0.269 0.000 0.920 363 R CA -0.054 55.943 56.100 -0.172 0.000 1.046 363 R CB 0.508 30.741 30.300 -0.112 0.000 0.984 363 R HN -0.084 nan 8.270 nan 0.000 0.493 364 V N 4.209 123.844 119.914 -0.465 0.000 2.446 364 V HA 0.092 4.229 4.120 0.029 0.000 0.276 364 V C -2.059 173.941 176.094 -0.156 0.000 1.030 364 V CA -1.600 60.444 62.300 -0.425 0.000 1.033 364 V CB 0.730 32.132 31.823 -0.702 0.000 0.993 364 V HN -0.018 nan 8.190 nan 0.000 0.477 365 P HA 0.147 nan 4.420 nan 0.000 0.263 365 P C 1.057 178.366 177.300 0.014 0.000 1.175 365 P CA 1.584 64.667 63.100 -0.028 0.000 0.761 365 P CB 0.493 32.171 31.700 -0.037 0.000 0.794 366 G N 2.313 111.169 108.800 0.092 0.000 2.299 366 G HA2 -0.386 3.591 3.960 0.029 0.000 0.237 366 G HA3 -0.386 3.591 3.960 0.029 0.000 0.237 366 G C 0.933 175.982 174.900 0.249 0.000 1.027 366 G CA 0.248 45.480 45.100 0.220 0.000 0.619 366 G HN 0.495 nan 8.290 nan 0.000 0.513 367 F N 2.368 122.317 119.950 -0.001 0.000 2.134 367 F HA 0.006 4.549 4.527 0.027 0.000 0.299 367 F C 2.786 178.589 175.800 0.007 0.000 1.097 367 F CA 2.941 60.931 58.000 -0.017 0.000 1.264 367 F CB -0.204 38.726 39.000 -0.117 0.000 1.001 367 F HN 0.464 nan 8.300 nan 0.000 0.479 368 V N -2.611 117.361 119.914 0.097 0.000 3.078 368 V HA -0.165 3.972 4.120 0.029 0.000 0.265 368 V C 1.503 177.557 176.094 -0.067 0.000 1.122 368 V CA 1.877 64.178 62.300 0.001 0.000 1.141 368 V CB -0.917 30.928 31.823 0.038 0.000 0.735 368 V HN 0.237 nan 8.190 nan 0.000 0.498 369 D N 0.840 121.204 120.400 -0.061 0.000 2.312 369 D HA 0.141 4.798 4.640 0.029 0.000 0.211 369 D C 0.934 177.139 176.300 -0.157 0.000 0.964 369 D CA 0.518 54.434 54.000 -0.140 0.000 0.877 369 D CB 0.086 40.714 40.800 -0.287 0.000 0.924 369 D HN 0.460 nan 8.370 nan 0.000 0.515 370 L N 1.058 122.188 121.223 -0.154 0.000 2.439 370 L HA 0.147 4.504 4.340 0.029 0.000 0.261 370 L C 1.286 178.052 176.870 -0.173 0.000 1.153 370 L CA -0.588 54.164 54.840 -0.148 0.000 0.808 370 L CB 0.717 42.658 42.059 -0.196 0.000 1.126 370 L HN -0.081 nan 8.230 nan 0.000 0.460 371 T N -1.325 113.146 114.554 -0.139 0.000 2.856 371 T HA 0.160 4.528 4.350 0.029 0.000 0.306 371 T C 1.284 175.880 174.700 -0.174 0.000 1.062 371 T CA -0.518 61.492 62.100 -0.151 0.000 1.083 371 T CB 0.672 69.459 68.868 -0.135 0.000 0.984 371 T HN 0.484 nan 8.240 nan 0.000 0.542 372 L N 0.881 121.989 121.223 -0.191 0.000 2.079 372 L HA -0.146 4.212 4.340 0.029 0.000 0.210 372 L C 2.807 179.633 176.870 -0.074 0.000 1.081 372 L CA 1.788 56.538 54.840 -0.151 0.000 0.752 372 L CB -0.750 41.210 42.059 -0.166 0.000 0.896 372 L HN 0.870 nan 8.230 nan 0.000 0.433 373 H N -0.973 118.042 119.070 -0.092 0.000 2.387 373 H HA -0.157 4.416 4.556 0.029 0.000 0.299 373 H C 1.712 176.959 175.328 -0.134 0.000 1.090 373 H CA 0.973 56.963 56.048 -0.098 0.000 1.332 373 H CB 0.211 29.905 29.762 -0.114 0.000 1.386 373 H HN 0.350 nan 8.280 nan 0.000 0.516 374 D N 0.324 120.671 120.400 -0.087 0.000 2.162 374 D HA -0.097 4.560 4.640 0.029 0.000 0.203 374 D C 2.075 178.329 176.300 -0.077 0.000 0.967 374 D CA 0.689 54.560 54.000 -0.216 0.000 0.840 374 D CB -0.109 40.517 40.800 -0.290 0.000 0.972 374 D HN 0.466 nan 8.370 nan 0.000 0.482 375 Q N 0.392 120.095 119.800 -0.161 0.000 2.061 375 Q HA -0.108 4.249 4.340 0.029 0.000 0.204 375 Q C 2.374 178.470 176.000 0.159 0.000 0.984 375 Q CA 0.950 56.645 55.803 -0.180 0.000 0.846 375 Q CB -0.035 28.523 28.738 -0.299 0.000 0.902 375 Q HN 0.116 nan 8.270 nan 0.000 0.421 376 V N 0.284 120.270 119.914 0.121 0.000 2.287 376 V HA -0.312 3.825 4.120 0.029 0.000 0.248 376 V C 2.158 178.348 176.094 0.161 0.000 1.053 376 V CA 2.382 64.771 62.300 0.148 0.000 1.027 376 V CB -0.654 31.246 31.823 0.129 0.000 0.646 376 V HN 0.455 nan 8.190 nan 0.000 0.447 377 H N -0.165 118.933 119.070 0.047 0.000 2.321 377 H HA -0.122 4.449 4.556 0.026 0.000 0.300 377 H C 2.051 177.454 175.328 0.126 0.000 1.087 377 H CA 2.016 58.087 56.048 0.039 0.000 1.319 377 H CB -0.240 29.481 29.762 -0.067 0.000 1.379 377 H HN 0.327 nan 8.280 nan 0.000 0.501 378 L N -0.361 120.951 121.223 0.149 0.000 2.046 378 L HA -0.170 4.187 4.340 0.029 0.000 0.208 378 L C 2.550 179.527 176.870 0.179 0.000 1.077 378 L CA 1.107 56.053 54.840 0.176 0.000 0.747 378 L CB -0.410 41.870 42.059 0.368 0.000 0.896 378 L HN 0.315 nan 8.230 nan 0.000 0.432 379 L N -0.611 120.764 121.223 0.253 0.000 2.056 379 L HA -0.179 4.178 4.340 0.029 0.000 0.207 379 L C 2.529 179.575 176.870 0.293 0.000 1.078 379 L CA 1.154 56.154 54.840 0.266 0.000 0.749 379 L CB -0.354 41.862 42.059 0.262 0.000 0.901 379 L HN 0.246 nan 8.230 nan 0.000 0.433 380 E N -0.874 119.452 120.200 0.210 0.000 2.110 380 E HA -0.237 4.130 4.350 0.029 0.000 0.193 380 E C 2.313 179.107 176.600 0.323 0.000 0.988 380 E CA 1.519 58.084 56.400 0.276 0.000 0.804 380 E CB -0.149 29.623 29.700 0.120 0.000 0.745 380 E HN 0.535 nan 8.360 nan 0.000 0.458 381 C N 0.175 119.500 119.300 0.042 0.000 2.453 381 C HA -0.020 4.457 4.460 0.029 0.000 0.277 381 C C 2.633 177.707 174.990 0.140 0.000 1.262 381 C CA 1.013 60.025 59.018 -0.009 0.000 1.718 381 C CB -0.565 27.064 27.740 -0.185 0.000 2.031 381 C HN 0.483 nan 8.230 nan 0.000 0.480 382 A N 0.483 123.381 122.820 0.130 0.000 2.308 382 A HA 0.073 4.410 4.320 0.029 0.000 0.217 382 A C 1.869 179.488 177.584 0.059 0.000 1.216 382 A CA 0.232 52.315 52.037 0.077 0.000 0.864 382 A CB -0.633 18.429 19.000 0.104 0.000 0.902 382 A HN 0.865 nan 8.150 nan 0.000 0.499 383 W N -0.666 120.687 121.300 0.089 0.000 2.338 383 W HA -0.184 4.496 4.660 0.032 0.000 0.304 383 W C 1.160 177.693 176.519 0.025 0.000 1.212 383 W CA 1.226 58.609 57.345 0.063 0.000 1.264 383 W CB -1.080 28.422 29.460 0.070 0.000 1.142 383 W HN 0.291 nan 8.180 nan 0.000 0.512 384 L N 1.819 122.439 121.223 -1.006 0.000 2.109 384 L HA -0.059 4.298 4.340 0.029 0.000 0.207 384 L C 2.607 179.238 176.870 -0.398 0.000 1.086 384 L CA 1.972 56.252 54.840 -0.934 0.000 0.760 384 L CB -0.960 40.261 42.059 -1.397 0.000 0.910 384 L HN -0.033 nan 8.230 nan 0.000 0.437 385 E N -0.319 119.697 120.200 -0.308 0.000 2.097 385 E HA -0.270 4.097 4.350 0.029 0.000 0.196 385 E C 2.227 178.777 176.600 -0.084 0.000 1.000 385 E CA 1.917 58.225 56.400 -0.152 0.000 0.804 385 E CB -0.252 29.393 29.700 -0.092 0.000 0.740 385 E HN 0.557 nan 8.360 nan 0.000 0.454 386 I N 0.887 121.420 120.570 -0.063 0.000 2.202 386 I HA -0.265 3.922 4.170 0.029 0.000 0.242 386 I C 2.394 178.480 176.117 -0.051 0.000 1.091 386 I CA 0.844 62.107 61.300 -0.061 0.000 1.368 386 I CB -0.227 37.743 38.000 -0.050 0.000 1.058 386 I HN 0.103 nan 8.210 nan 0.000 0.410 387 L N -0.175 121.042 121.223 -0.010 0.000 2.042 387 L HA -0.268 4.089 4.340 0.029 0.000 0.210 387 L C 2.667 179.535 176.870 -0.003 0.000 1.076 387 L CA 1.612 56.465 54.840 0.023 0.000 0.749 387 L CB -0.491 41.625 42.059 0.094 0.000 0.893 387 L HN 0.303 nan 8.230 nan 0.000 0.432 388 M N -0.828 118.747 119.600 -0.043 0.000 2.132 388 M HA -0.220 4.277 4.480 0.029 0.000 0.263 388 M C 2.378 178.677 176.300 -0.002 0.000 1.065 388 M CA 1.720 56.984 55.300 -0.060 0.000 1.122 388 M CB -0.237 32.301 32.600 -0.103 0.000 1.365 388 M HN 0.232 nan 8.290 nan 0.000 0.411 389 I N 0.113 120.721 120.570 0.064 0.000 2.315 389 I HA -0.169 4.019 4.170 0.029 0.000 0.248 389 I C 2.227 178.556 176.117 0.354 0.000 1.117 389 I CA 1.382 62.818 61.300 0.226 0.000 1.404 389 I CB -0.380 37.765 38.000 0.243 0.000 1.071 389 I HN 0.280 nan 8.210 nan 0.000 0.419 390 G N 1.152 110.103 108.800 0.253 0.000 2.459 390 G HA2 -0.335 3.642 3.960 0.029 0.000 0.217 390 G HA3 -0.335 3.642 3.960 0.029 0.000 0.217 390 G C 1.572 176.534 174.900 0.104 0.000 1.183 390 G CA 1.127 46.375 45.100 0.246 0.000 0.776 390 G HN 0.422 nan 8.290 nan 0.000 0.552 391 L N 0.718 121.936 121.223 -0.010 0.000 2.046 391 L HA -0.021 4.336 4.340 0.029 0.000 0.208 391 L C 2.878 179.644 176.870 -0.173 0.000 1.077 391 L CA 1.567 56.306 54.840 -0.168 0.000 0.747 391 L CB -0.520 41.369 42.059 -0.284 0.000 0.896 391 L HN 0.083 nan 8.230 nan 0.000 0.432 392 V N -0.737 119.132 119.914 -0.073 0.000 2.358 392 V HA -0.304 3.834 4.120 0.029 0.000 0.246 392 V C 2.200 178.327 176.094 0.055 0.000 1.047 392 V CA 2.101 64.365 62.300 -0.059 0.000 1.035 392 V CB -1.000 30.776 31.823 -0.079 0.000 0.658 392 V HN 0.766 nan 8.190 nan 0.000 0.452 393 W N 1.592 122.846 121.300 -0.078 0.000 2.335 393 W HA -0.227 4.450 4.660 0.027 0.000 0.311 393 W C 2.524 178.888 176.519 -0.258 0.000 1.213 393 W CA 1.844 59.029 57.345 -0.267 0.000 1.274 393 W CB -0.224 28.694 29.460 -0.904 0.000 1.148 393 W HN 0.186 nan 8.180 nan 0.000 0.498 394 R N 0.082 120.349 120.500 -0.388 0.000 2.189 394 R HA -0.074 4.284 4.340 0.029 0.000 0.223 394 R C 2.166 178.278 176.300 -0.313 0.000 1.092 394 R CA 1.519 57.372 56.100 -0.412 0.000 0.989 394 R CB -0.428 29.722 30.300 -0.250 0.000 0.876 394 R HN 0.043 nan 8.270 nan 0.000 0.457 395 S N 0.471 116.014 115.700 -0.261 0.000 2.524 395 S HA 0.103 4.591 4.470 0.029 0.000 0.216 395 S C 1.721 176.255 174.600 -0.110 0.000 0.987 395 S CA 0.087 58.185 58.200 -0.170 0.000 0.909 395 S CB 0.152 63.215 63.200 -0.229 0.000 0.781 395 S HN 0.201 nan 8.310 nan 0.000 0.521 396 M N 1.088 120.569 119.600 -0.197 0.000 2.103 396 M HA -0.184 4.313 4.480 0.029 0.000 0.255 396 M C 1.332 177.537 176.300 -0.158 0.000 1.074 396 M CA 1.542 56.743 55.300 -0.165 0.000 1.090 396 M CB -0.381 32.060 32.600 -0.264 0.000 1.325 396 M HN 0.093 nan 8.290 nan 0.000 0.403 397 E N -0.643 119.426 120.200 -0.219 0.000 2.368 397 E HA 0.048 4.416 4.350 0.029 0.000 0.188 397 E C -0.765 175.566 176.600 -0.448 0.000 1.061 397 E CA 0.272 56.498 56.400 -0.289 0.000 0.933 397 E CB -0.279 29.225 29.700 -0.326 0.000 1.091 397 E HN 0.407 nan 8.360 nan 0.000 0.458 398 H N -0.327 118.664 119.070 -0.132 0.000 2.336 398 H HA 0.235 4.808 4.556 0.028 0.000 0.230 398 H C -2.301 172.981 175.328 -0.077 0.000 1.426 398 H CA -2.284 53.705 56.048 -0.099 0.000 1.359 398 H CB 0.408 30.103 29.762 -0.111 0.000 1.555 398 H HN 0.026 nan 8.280 nan 0.000 0.512 399 P HA -0.001 nan 4.420 nan 0.000 0.262 399 P C 1.234 178.546 177.300 0.021 0.000 1.182 399 P CA 1.280 64.376 63.100 -0.007 0.000 0.761 399 P CB 0.837 32.522 31.700 -0.026 0.000 0.795 400 G N 2.046 110.862 108.800 0.027 0.000 2.179 400 G HA2 -0.235 3.742 3.960 0.029 0.000 0.260 400 G HA3 -0.235 3.742 3.960 0.029 0.000 0.260 400 G C -0.021 174.936 174.900 0.095 0.000 0.977 400 G CA 0.122 45.253 45.100 0.051 0.000 0.641 400 G HN 0.609 nan 8.290 nan 0.000 0.533 401 K N -0.413 120.033 120.400 0.078 0.000 2.426 401 K HA 0.702 5.039 4.320 0.029 0.000 0.251 401 K C -0.628 175.947 176.600 -0.043 0.000 0.941 401 K CA -0.933 55.403 56.287 0.082 0.000 0.808 401 K CB 2.278 34.811 32.500 0.055 0.000 1.265 401 K HN 0.091 nan 8.250 nan 0.000 0.432 402 L N 2.966 124.110 121.223 -0.132 0.000 2.287 402 L HA 0.406 4.764 4.340 0.029 0.000 0.287 402 L C -0.136 176.472 176.870 -0.436 0.000 1.022 402 L CA -0.735 53.826 54.840 -0.464 0.000 0.814 402 L CB 1.182 42.674 42.059 -0.945 0.000 1.217 402 L HN 0.437 nan 8.230 nan 0.000 0.420 403 L N 3.392 124.338 121.223 -0.462 0.000 2.389 403 L HA 0.203 4.560 4.340 0.029 0.000 0.265 403 L C 0.525 177.182 176.870 -0.355 0.000 1.167 403 L CA -0.213 54.396 54.840 -0.385 0.000 1.045 403 L CB 0.008 41.796 42.059 -0.452 0.000 1.351 403 L HN 0.559 nan 8.230 nan 0.000 0.419 404 F N 2.873 122.709 119.950 -0.190 0.000 2.161 404 F HA -0.026 4.517 4.527 0.026 0.000 0.300 404 F C 1.498 177.212 175.800 -0.144 0.000 1.089 404 F CA 1.270 59.181 58.000 -0.148 0.000 1.282 404 F CB -0.128 38.800 39.000 -0.119 0.000 1.010 404 F HN 0.552 nan 8.300 nan 0.000 0.485 405 A N -1.834 120.986 122.820 -0.001 0.000 2.602 405 A HA 0.532 4.869 4.320 0.029 0.000 0.290 405 A C -2.117 175.330 177.584 -0.229 0.000 1.114 405 A CA -1.008 50.943 52.037 -0.144 0.000 0.683 405 A CB 0.307 19.249 19.000 -0.097 0.000 1.281 405 A HN -0.161 nan 8.150 nan 0.000 0.416 406 P HA -0.074 nan 4.420 nan 0.000 0.219 406 P C 0.638 177.875 177.300 -0.104 0.000 1.150 406 P CA 1.551 64.472 63.100 -0.299 0.000 0.814 406 P CB 0.029 31.473 31.700 -0.428 0.000 0.787 407 N N -0.694 117.989 118.700 -0.028 0.000 2.276 407 N HA 0.071 4.828 4.740 0.029 0.000 0.212 407 N C -0.128 175.423 175.510 0.068 0.000 1.127 407 N CA 0.057 53.195 53.050 0.146 0.000 0.834 407 N CB -0.281 38.416 38.487 0.350 0.000 1.014 407 N HN 0.068 nan 8.380 nan 0.000 0.491 408 L N 0.816 122.028 121.223 -0.018 0.000 2.470 408 L HA 0.446 4.803 4.340 0.029 0.000 0.256 408 L C -1.685 175.192 176.870 0.010 0.000 1.357 408 L CA -0.766 54.045 54.840 -0.048 0.000 0.902 408 L CB 1.002 43.070 42.059 0.014 0.000 1.121 408 L HN 0.073 nan 8.230 nan 0.000 0.507 409 L N 3.668 124.869 121.223 -0.038 0.000 2.295 409 L HA 0.642 4.999 4.340 0.029 0.000 0.281 409 L C -1.444 175.444 176.870 0.029 0.000 1.018 409 L CA -0.092 54.719 54.840 -0.047 0.000 0.841 409 L CB 1.065 43.045 42.059 -0.131 0.000 1.218 409 L HN 0.351 nan 8.230 nan 0.000 0.424 410 L N 3.896 125.203 121.223 0.140 0.000 2.346 410 L HA 0.567 4.924 4.340 0.029 0.000 0.274 410 L C -0.498 176.573 176.870 0.335 0.000 1.007 410 L CA -0.962 54.012 54.840 0.224 0.000 0.818 410 L CB 1.997 44.262 42.059 0.344 0.000 1.284 410 L HN 0.633 nan 8.230 nan 0.000 0.424 411 D N 0.243 120.729 120.400 0.144 0.000 2.437 411 D HA 0.231 4.888 4.640 0.029 0.000 0.259 411 D C 0.937 177.001 176.300 -0.394 0.000 1.118 411 D CA -0.837 53.191 54.000 0.047 0.000 1.017 411 D CB 0.760 41.558 40.800 -0.003 0.000 1.120 411 D HN 0.529 nan 8.370 nan 0.000 0.541 412 R N 0.151 120.344 120.500 -0.512 0.000 2.115 412 R HA -0.098 4.259 4.340 0.029 0.000 0.230 412 R C 0.798 176.737 176.300 -0.602 0.000 1.111 412 R CA 0.765 56.297 56.100 -0.947 0.000 0.976 412 R CB -0.660 29.381 30.300 -0.433 0.000 0.870 412 R HN 0.246 nan 8.270 nan 0.000 0.445 413 N N 1.194 119.697 118.700 -0.329 0.000 2.223 413 N HA -0.147 4.610 4.740 0.029 0.000 0.185 413 N C 1.630 177.014 175.510 -0.210 0.000 1.016 413 N CA 1.357 54.281 53.050 -0.211 0.000 0.863 413 N CB -0.119 38.298 38.487 -0.117 0.000 0.983 413 N HN 0.486 nan 8.380 nan 0.000 0.429 414 Q N -0.872 118.779 119.800 -0.249 0.000 2.123 414 Q HA 0.064 4.421 4.340 0.029 0.000 0.199 414 Q C 1.496 177.337 176.000 -0.266 0.000 0.966 414 Q CA 1.211 56.894 55.803 -0.199 0.000 0.845 414 Q CB -0.011 28.622 28.738 -0.174 0.000 0.907 414 Q HN 0.353 nan 8.270 nan 0.000 0.439 415 G N -0.161 108.445 108.800 -0.322 0.000 3.337 415 G HA2 -0.032 3.945 3.960 0.029 0.000 0.246 415 G HA3 -0.032 3.945 3.960 0.029 0.000 0.246 415 G C 0.970 175.756 174.900 -0.190 0.000 1.131 415 G CA -0.252 44.704 45.100 -0.241 0.000 0.773 415 G HN 0.066 nan 8.290 nan 0.000 0.544 416 K N 0.382 120.657 120.400 -0.208 0.000 2.442 416 K HA -0.096 4.241 4.320 0.029 0.000 0.198 416 K C 2.232 178.785 176.600 -0.078 0.000 1.044 416 K CA 1.215 57.423 56.287 -0.133 0.000 0.948 416 K CB -0.489 31.937 32.500 -0.123 0.000 0.762 416 K HN 0.403 nan 8.250 nan 0.000 0.472 417 C N -0.865 118.386 119.300 -0.083 0.000 2.562 417 C HA 0.233 4.710 4.460 0.029 0.000 0.266 417 C C 0.449 175.428 174.990 -0.018 0.000 1.382 417 C CA -0.784 58.211 59.018 -0.038 0.000 1.742 417 C CB -0.573 27.156 27.740 -0.019 0.000 1.812 417 C HN -0.018 nan 8.230 nan 0.000 0.559 418 V N 2.572 122.471 119.914 -0.025 0.000 2.370 418 V HA 0.263 4.400 4.120 0.029 0.000 0.279 418 V C 0.184 176.319 176.094 0.069 0.000 1.029 418 V CA -0.184 62.137 62.300 0.034 0.000 0.870 418 V CB 1.085 32.939 31.823 0.051 0.000 0.984 418 V HN 0.495 nan 8.190 nan 0.000 0.451 419 E N 3.811 124.071 120.200 0.100 0.000 2.493 419 E HA 0.256 4.623 4.350 0.029 0.000 0.255 419 E C 1.277 177.990 176.600 0.188 0.000 0.999 419 E CA 0.983 57.444 56.400 0.102 0.000 0.934 419 E CB 0.224 29.970 29.700 0.076 0.000 0.940 419 E HN 1.056 nan 8.360 nan 0.000 0.473 420 G N 4.440 113.293 108.800 0.088 0.000 2.162 420 G HA2 -0.312 3.665 3.960 0.029 0.000 0.260 420 G HA3 -0.312 3.665 3.960 0.029 0.000 0.260 420 G C 0.632 175.436 174.900 -0.159 0.000 0.976 420 G CA 0.492 45.626 45.100 0.055 0.000 0.655 420 G HN 0.598 nan 8.290 nan 0.000 0.533 421 M N 0.266 119.754 119.600 -0.187 0.000 2.334 421 M HA 0.208 4.705 4.480 0.029 0.000 0.266 421 M C 2.317 178.582 176.300 -0.059 0.000 1.082 421 M CA 1.969 57.111 55.300 -0.263 0.000 1.141 421 M CB -0.398 32.113 32.600 -0.149 0.000 1.380 421 M HN 0.364 nan 8.290 nan 0.000 0.440 422 V N 1.529 121.418 119.914 -0.042 0.000 2.515 422 V HA -0.238 3.899 4.120 0.029 0.000 0.250 422 V C 1.712 177.828 176.094 0.037 0.000 1.058 422 V CA 2.077 64.364 62.300 -0.022 0.000 1.064 422 V CB -0.411 31.353 31.823 -0.098 0.000 0.675 422 V HN 0.500 nan 8.190 nan 0.000 0.461 423 E N 0.446 120.653 120.200 0.011 0.000 2.070 423 E HA -0.234 4.133 4.350 0.029 0.000 0.197 423 E C 1.921 178.544 176.600 0.039 0.000 1.004 423 E CA 2.265 58.680 56.400 0.024 0.000 0.805 423 E CB -0.383 29.322 29.700 0.009 0.000 0.744 423 E HN 0.677 nan 8.360 nan 0.000 0.451 424 I N -0.257 120.317 120.570 0.007 0.000 2.252 424 I HA -0.223 3.964 4.170 0.029 0.000 0.245 424 I C 2.057 178.205 176.117 0.052 0.000 1.102 424 I CA 0.872 62.165 61.300 -0.011 0.000 1.385 424 I CB -0.185 37.766 38.000 -0.083 0.000 1.064 424 I HN 0.062 nan 8.210 nan 0.000 0.414 425 F N 1.792 121.712 119.950 -0.050 0.000 2.095 425 F HA -0.309 4.234 4.527 0.027 0.000 0.298 425 F C 2.247 178.029 175.800 -0.029 0.000 1.104 425 F CA 1.810 59.794 58.000 -0.026 0.000 1.232 425 F CB -0.121 38.866 39.000 -0.021 0.000 0.987 425 F HN 0.086 nan 8.300 nan 0.000 0.475 426 D N 0.033 120.595 120.400 0.271 0.000 2.133 426 D HA -0.240 4.417 4.640 0.029 0.000 0.195 426 D C 2.279 178.638 176.300 0.100 0.000 0.997 426 D CA 1.685 55.778 54.000 0.154 0.000 0.840 426 D CB -0.346 40.509 40.800 0.093 0.000 0.947 426 D HN 0.340 nan 8.370 nan 0.000 0.452 427 M N -0.366 119.291 119.600 0.094 0.000 2.132 427 M HA -0.092 4.405 4.480 0.029 0.000 0.263 427 M C 2.247 178.599 176.300 0.087 0.000 1.065 427 M CA 0.917 56.297 55.300 0.134 0.000 1.122 427 M CB -0.158 32.499 32.600 0.096 0.000 1.365 427 M HN 0.008 nan 8.290 nan 0.000 0.411 428 L N -0.010 121.197 121.223 -0.027 0.000 2.056 428 L HA -0.200 4.157 4.340 0.029 0.000 0.207 428 L C 2.349 179.139 176.870 -0.133 0.000 1.078 428 L CA 1.089 55.853 54.840 -0.128 0.000 0.749 428 L CB -0.622 41.281 42.059 -0.261 0.000 0.901 428 L HN 0.297 nan 8.230 nan 0.000 0.433 429 L N -0.466 120.705 121.223 -0.087 0.000 2.042 429 L HA -0.237 4.121 4.340 0.029 0.000 0.210 429 L C 2.903 179.742 176.870 -0.052 0.000 1.076 429 L CA 1.202 56.011 54.840 -0.051 0.000 0.749 429 L CB -0.805 41.285 42.059 0.050 0.000 0.893 429 L HN 0.268 nan 8.230 nan 0.000 0.432 430 A N -0.135 122.667 122.820 -0.031 0.000 1.892 430 A HA -0.246 4.091 4.320 0.029 0.000 0.218 430 A C 2.374 179.881 177.584 -0.129 0.000 1.188 430 A CA 2.589 54.589 52.037 -0.062 0.000 0.631 430 A CB -1.080 17.892 19.000 -0.047 0.000 0.822 430 A HN 0.428 nan 8.150 nan 0.000 0.447 431 T N -0.640 113.829 114.554 -0.143 0.000 2.720 431 T HA -0.143 4.224 4.350 0.029 0.000 0.268 431 T C 2.244 176.702 174.700 -0.404 0.000 1.037 431 T CA 1.681 63.603 62.100 -0.297 0.000 1.144 431 T CB -0.422 68.301 68.868 -0.242 0.000 0.864 431 T HN 0.469 nan 8.240 nan 0.000 0.444 432 S N 0.680 116.232 115.700 -0.247 0.000 2.368 432 S HA -0.119 4.368 4.470 0.029 0.000 0.225 432 S C 2.389 176.954 174.600 -0.058 0.000 1.030 432 S CA 1.426 59.540 58.200 -0.143 0.000 0.999 432 S CB -0.478 62.651 63.200 -0.117 0.000 0.844 432 S HN 0.477 nan 8.310 nan 0.000 0.459 433 S N 1.027 116.686 115.700 -0.068 0.000 2.368 433 S HA -0.076 4.411 4.470 0.029 0.000 0.225 433 S C 1.874 176.471 174.600 -0.006 0.000 1.030 433 S CA 1.310 59.491 58.200 -0.032 0.000 0.999 433 S CB -0.400 62.777 63.200 -0.038 0.000 0.844 433 S HN 0.461 nan 8.310 nan 0.000 0.459 434 R N 1.214 121.690 120.500 -0.040 0.000 2.083 434 R HA -0.050 4.308 4.340 0.029 0.000 0.237 434 R C 1.740 178.157 176.300 0.196 0.000 1.137 434 R CA 1.598 57.708 56.100 0.017 0.000 0.951 434 R CB -0.912 29.348 30.300 -0.067 0.000 0.851 434 R HN 0.301 nan 8.270 nan 0.000 0.434 435 F N 0.820 120.785 119.950 0.025 0.000 2.126 435 F HA -0.085 4.460 4.527 0.030 0.000 0.299 435 F C 2.438 178.257 175.800 0.032 0.000 1.096 435 F CA 1.583 59.617 58.000 0.056 0.000 1.255 435 F CB -1.035 38.024 39.000 0.099 0.000 0.997 435 F HN 0.164 nan 8.300 nan 0.000 0.479 436 R N 0.593 121.203 120.500 0.183 0.000 2.070 436 R HA -0.225 4.132 4.340 0.029 0.000 0.233 436 R C 2.355 178.689 176.300 0.057 0.000 1.137 436 R CA 1.866 58.008 56.100 0.071 0.000 0.945 436 R CB -0.512 29.795 30.300 0.012 0.000 0.845 436 R HN 0.344 nan 8.270 nan 0.000 0.430 437 M N 0.052 119.686 119.600 0.058 0.000 2.106 437 M HA -0.194 4.303 4.480 0.029 0.000 0.259 437 M C 1.810 178.139 176.300 0.049 0.000 1.068 437 M CA 1.940 57.264 55.300 0.040 0.000 1.100 437 M CB -0.076 32.543 32.600 0.033 0.000 1.351 437 M HN 0.220 nan 8.290 nan 0.000 0.404 438 M N 0.258 119.908 119.600 0.083 0.000 2.619 438 M HA -0.015 4.483 4.480 0.029 0.000 0.251 438 M C 0.369 176.699 176.300 0.051 0.000 1.106 438 M CA 0.345 55.688 55.300 0.072 0.000 1.086 438 M CB -0.471 32.194 32.600 0.109 0.000 1.465 438 M HN 0.542 nan 8.290 nan 0.000 0.506 439 N N 1.794 120.527 118.700 0.055 0.000 2.714 439 N HA -0.176 4.581 4.740 0.029 0.000 0.253 439 N C -0.869 174.670 175.510 0.049 0.000 1.024 439 N CA 0.141 53.216 53.050 0.042 0.000 0.726 439 N CB -1.156 37.344 38.487 0.022 0.000 0.908 439 N HN 0.270 nan 8.380 nan 0.000 0.542 440 L N 0.822 122.080 121.223 0.058 0.000 2.540 440 L HA 0.109 4.466 4.340 0.029 0.000 0.276 440 L C 0.567 177.527 176.870 0.149 0.000 1.212 440 L CA 0.755 55.605 54.840 0.015 0.000 0.893 440 L CB 0.512 42.463 42.059 -0.179 0.000 1.138 440 L HN 0.231 nan 8.230 nan 0.000 0.491 441 Q N 3.358 123.197 119.800 0.066 0.000 2.221 441 Q HA 0.294 4.651 4.340 0.029 0.000 0.242 441 Q C 1.012 177.008 176.000 -0.007 0.000 0.940 441 Q CA 0.336 56.201 55.803 0.104 0.000 0.896 441 Q CB 1.306 30.067 28.738 0.039 0.000 1.226 441 Q HN 0.876 nan 8.270 nan 0.000 0.463 442 G N 1.241 110.080 108.800 0.065 0.000 2.422 442 G HA2 -0.270 3.707 3.960 0.029 0.000 0.218 442 G HA3 -0.270 3.707 3.960 0.029 0.000 0.218 442 G C 1.005 175.826 174.900 -0.132 0.000 1.146 442 G CA 0.738 45.738 45.100 -0.168 0.000 0.769 442 G HN 0.536 nan 8.290 nan 0.000 0.547 443 E N 0.531 120.701 120.200 -0.049 0.000 2.106 443 E HA -0.016 4.351 4.350 0.029 0.000 0.192 443 E C 2.427 178.977 176.600 -0.083 0.000 0.984 443 E CA 1.014 57.388 56.400 -0.044 0.000 0.806 443 E CB -0.103 29.592 29.700 -0.008 0.000 0.750 443 E HN 0.583 nan 8.360 nan 0.000 0.458 444 E N -0.311 119.832 120.200 -0.096 0.000 2.072 444 E HA -0.173 4.194 4.350 0.029 0.000 0.191 444 E C 1.813 178.303 176.600 -0.183 0.000 0.985 444 E CA 0.864 57.194 56.400 -0.117 0.000 0.801 444 E CB -0.219 29.416 29.700 -0.108 0.000 0.750 444 E HN 0.246 nan 8.360 nan 0.000 0.452 445 F N 1.788 121.467 119.950 -0.452 0.000 2.095 445 F HA -0.240 4.304 4.527 0.027 0.000 0.298 445 F C 2.205 177.764 175.800 -0.401 0.000 1.104 445 F CA 1.671 59.315 58.000 -0.593 0.000 1.232 445 F CB -0.492 37.772 39.000 -1.226 0.000 0.987 445 F HN -0.074 nan 8.300 nan 0.000 0.475 446 V N -1.576 117.998 119.914 -0.568 0.000 2.515 446 V HA -0.214 3.923 4.120 0.029 0.000 0.250 446 V C 2.356 178.278 176.094 -0.287 0.000 1.058 446 V CA 1.563 63.553 62.300 -0.516 0.000 1.064 446 V CB -1.845 29.860 31.823 -0.196 0.000 0.675 446 V HN 0.534 nan 8.190 nan 0.000 0.461 447 C N 0.465 119.642 119.300 -0.205 0.000 2.432 447 C HA -0.037 4.440 4.460 0.029 0.000 0.277 447 C C 2.760 177.669 174.990 -0.136 0.000 1.249 447 C CA 1.340 60.281 59.018 -0.128 0.000 1.725 447 C CB -1.290 26.398 27.740 -0.086 0.000 2.028 447 C HN 0.603 nan 8.230 nan 0.000 0.477 448 L N 0.706 121.821 121.223 -0.181 0.000 2.042 448 L HA -0.210 4.147 4.340 0.029 0.000 0.210 448 L C 2.666 179.451 176.870 -0.142 0.000 1.076 448 L CA 1.715 56.475 54.840 -0.133 0.000 0.749 448 L CB -0.706 41.286 42.059 -0.113 0.000 0.893 448 L HN 0.408 nan 8.230 nan 0.000 0.432 449 K N -0.324 119.894 120.400 -0.304 0.000 2.097 449 K HA -0.150 4.187 4.320 0.029 0.000 0.206 449 K C 2.236 178.876 176.600 0.068 0.000 1.049 449 K CA 1.542 57.686 56.287 -0.238 0.000 0.933 449 K CB 0.062 32.191 32.500 -0.619 0.000 0.717 449 K HN 0.116 nan 8.250 nan 0.000 0.442 450 S N 0.696 116.438 115.700 0.070 0.000 2.406 450 S HA -0.023 4.464 4.470 0.029 0.000 0.228 450 S C 1.774 176.378 174.600 0.006 0.000 1.020 450 S CA 0.834 59.080 58.200 0.075 0.000 0.965 450 S CB -0.123 63.068 63.200 -0.015 0.000 0.798 450 S HN 0.253 nan 8.310 nan 0.000 0.488 451 I N 1.353 121.912 120.570 -0.018 0.000 2.226 451 I HA -0.205 3.982 4.170 0.029 0.000 0.245 451 I C 1.968 178.079 176.117 -0.011 0.000 1.100 451 I CA 1.208 62.492 61.300 -0.026 0.000 1.374 451 I CB -0.341 37.644 38.000 -0.026 0.000 1.057 451 I HN 0.269 nan 8.210 nan 0.000 0.413 452 I N 0.031 120.608 120.570 0.013 0.000 2.163 452 I HA -0.317 3.870 4.170 0.029 0.000 0.243 452 I C 2.537 178.686 176.117 0.052 0.000 1.085 452 I CA 1.218 62.533 61.300 0.026 0.000 1.347 452 I CB -0.341 37.676 38.000 0.029 0.000 1.044 452 I HN 0.245 nan 8.210 nan 0.000 0.408 453 L N 0.761 122.045 121.223 0.102 0.000 2.012 453 L HA -0.211 4.146 4.340 0.029 0.000 0.210 453 L C 2.224 179.151 176.870 0.094 0.000 1.073 453 L CA 1.991 56.902 54.840 0.119 0.000 0.748 453 L CB -0.440 41.667 42.059 0.080 0.000 0.891 453 L HN 0.148 nan 8.230 nan 0.000 0.431 454 L N -0.923 120.321 121.223 0.036 0.000 2.270 454 L HA -0.058 4.300 4.340 0.029 0.000 0.210 454 L C 2.104 178.920 176.870 -0.089 0.000 1.104 454 L CA 1.064 55.904 54.840 -0.000 0.000 0.804 454 L CB -0.427 41.594 42.059 -0.062 0.000 0.937 454 L HN 0.417 nan 8.230 nan 0.000 0.450 455 N N -0.737 117.906 118.700 -0.096 0.000 2.387 455 N HA -0.094 4.663 4.740 0.029 0.000 0.176 455 N C 1.831 177.245 175.510 -0.161 0.000 1.022 455 N CA 0.956 53.897 53.050 -0.181 0.000 0.883 455 N CB 0.238 38.643 38.487 -0.137 0.000 1.019 455 N HN -0.044 nan 8.380 nan 0.000 0.435 456 S N -1.221 114.445 115.700 -0.057 0.000 2.402 456 S HA 0.035 4.522 4.470 0.029 0.000 0.229 456 S C 1.598 176.196 174.600 -0.003 0.000 1.021 456 S CA 1.110 59.294 58.200 -0.027 0.000 0.974 456 S CB -0.319 62.883 63.200 0.005 0.000 0.800 456 S HN 0.572 nan 8.310 nan 0.000 0.484 457 G N 0.094 108.912 108.800 0.031 0.000 3.233 457 G HA2 0.156 4.133 3.960 0.029 0.000 0.234 457 G HA3 0.156 4.133 3.960 0.029 0.000 0.234 457 G C 1.068 176.181 174.900 0.355 0.000 1.137 457 G CA -0.076 45.114 45.100 0.150 0.000 0.763 457 G HN 0.351 nan 8.290 nan 0.000 0.549 458 V N -0.041 119.889 119.914 0.026 0.000 2.453 458 V HA -0.060 4.077 4.120 0.029 0.000 0.247 458 V C 1.983 178.055 176.094 -0.037 0.000 1.048 458 V CA 1.274 63.440 62.300 -0.222 0.000 1.049 458 V CB -0.377 31.106 31.823 -0.567 0.000 0.672 458 V HN 0.445 nan 8.190 nan 0.000 0.457 459 Y N 0.878 121.235 120.300 0.096 0.000 2.546 459 Y HA 0.099 4.663 4.550 0.023 0.000 0.287 459 Y C 2.372 178.358 175.900 0.144 0.000 1.158 459 Y CA 0.830 58.990 58.100 0.101 0.000 1.307 459 Y CB -0.983 37.528 38.460 0.086 0.000 1.036 459 Y HN 0.511 nan 8.280 nan 0.000 0.532 460 T N -3.478 111.294 114.554 0.363 0.000 3.163 460 T HA 0.137 4.504 4.350 0.029 0.000 0.252 460 T C 0.530 175.327 174.700 0.162 0.000 1.056 460 T CA -0.202 62.060 62.100 0.271 0.000 0.947 460 T CB -0.653 68.404 68.868 0.314 0.000 1.016 460 T HN -0.195 nan 8.240 nan 0.000 0.554 466 L N 1.486 122.721 121.223 0.019 0.000 2.425 466 L HA 0.451 4.808 4.340 0.029 0.000 0.215 466 L C 2.692 179.581 176.870 0.030 0.000 1.065 466 L CA 1.765 56.619 54.840 0.023 0.000 0.842 466 L CB -1.295 40.773 42.059 0.014 0.000 1.033 466 L HN 0.360 nan 8.230 nan 0.000 0.474 467 K N 0.282 120.697 120.400 0.026 0.000 2.360 467 K HA -0.088 4.249 4.320 0.029 0.000 0.201 467 K C 2.496 179.134 176.600 0.064 0.000 1.046 467 K CA 1.287 57.593 56.287 0.031 0.000 0.945 467 K CB -0.819 31.689 32.500 0.014 0.000 0.750 467 K HN 0.873 nan 8.250 nan 0.000 0.464 468 S N 1.486 117.230 115.700 0.075 0.000 2.356 468 S HA -0.021 4.466 4.470 0.029 0.000 0.223 468 S C 1.855 176.553 174.600 0.164 0.000 1.032 468 S CA 1.312 59.592 58.200 0.133 0.000 1.005 468 S CB -0.282 62.982 63.200 0.107 0.000 0.867 468 S HN 0.356 nan 8.310 nan 0.000 0.449 469 L N 0.815 122.101 121.223 0.104 0.000 2.529 469 L HA 0.200 4.557 4.340 0.029 0.000 0.223 469 L C 2.137 179.054 176.870 0.079 0.000 1.113 469 L CA 0.386 55.280 54.840 0.089 0.000 0.861 469 L CB -0.251 41.846 42.059 0.063 0.000 1.012 469 L HN 0.125 nan 8.230 nan 0.000 0.461 470 E N 0.283 120.529 120.200 0.076 0.000 2.170 470 E HA -0.088 4.279 4.350 0.029 0.000 0.191 470 E C 1.879 178.540 176.600 0.102 0.000 0.981 470 E CA 0.568 57.011 56.400 0.072 0.000 0.830 470 E CB 0.210 29.937 29.700 0.044 0.000 0.775 470 E HN 0.389 nan 8.360 nan 0.000 0.470 471 E N 0.952 121.231 120.200 0.132 0.000 2.106 471 E HA -0.100 4.267 4.350 0.029 0.000 0.192 471 E C 1.920 178.602 176.600 0.137 0.000 0.984 471 E CA 0.648 57.167 56.400 0.199 0.000 0.806 471 E CB 0.025 29.914 29.700 0.316 0.000 0.750 471 E HN 0.184 nan 8.360 nan 0.000 0.458 472 K N 0.567 120.996 120.400 0.048 0.000 2.097 472 K HA -0.152 4.185 4.320 0.029 0.000 0.205 472 K C 1.824 178.427 176.600 0.004 0.000 1.050 472 K CA 1.331 57.532 56.287 -0.143 0.000 0.938 472 K CB -0.047 32.428 32.500 -0.042 0.000 0.718 472 K HN 0.006 nan 8.250 nan 0.000 0.442 473 D N -0.279 120.173 120.400 0.086 0.000 2.183 473 D HA -0.175 4.482 4.640 0.029 0.000 0.203 473 D C 1.881 178.236 176.300 0.093 0.000 0.969 473 D CA 0.996 55.063 54.000 0.112 0.000 0.842 473 D CB 0.140 40.994 40.800 0.090 0.000 0.957 473 D HN 0.226 nan 8.370 nan 0.000 0.484 474 H N 0.248 119.318 119.070 -0.001 0.000 2.321 474 H HA -0.051 4.522 4.556 0.029 0.000 0.300 474 H C 1.989 177.288 175.328 -0.047 0.000 1.087 474 H CA 1.869 57.908 56.048 -0.015 0.000 1.319 474 H CB -0.391 29.364 29.762 -0.012 0.000 1.379 474 H HN 0.197 nan 8.280 nan 0.000 0.501 475 I N 0.120 120.532 120.570 -0.265 0.000 2.163 475 I HA -0.343 3.844 4.170 0.029 0.000 0.243 475 I C 2.288 178.183 176.117 -0.370 0.000 1.085 475 I CA 1.641 62.709 61.300 -0.386 0.000 1.347 475 I CB -0.527 37.207 38.000 -0.443 0.000 1.044 475 I HN 0.475 nan 8.210 nan 0.000 0.408 476 H N 0.714 119.693 119.070 -0.151 0.000 2.423 476 H HA -0.065 4.507 4.556 0.027 0.000 0.297 476 H C 2.446 177.718 175.328 -0.094 0.000 1.075 476 H CA 1.194 57.181 56.048 -0.102 0.000 1.342 476 H CB -0.127 29.602 29.762 -0.054 0.000 1.395 476 H HN 0.324 nan 8.280 nan 0.000 0.530 477 R N -0.028 120.465 120.500 -0.011 0.000 2.075 477 R HA -0.073 4.284 4.340 0.029 0.000 0.232 477 R C 2.512 178.757 176.300 -0.090 0.000 1.126 477 R CA 1.041 57.120 56.100 -0.035 0.000 0.963 477 R CB -0.154 30.134 30.300 -0.019 0.000 0.858 477 R HN 0.043 nan 8.270 nan 0.000 0.435 478 V N 1.447 121.242 119.914 -0.197 0.000 2.343 478 V HA -0.231 3.906 4.120 0.029 0.000 0.247 478 V C 2.294 178.317 176.094 -0.119 0.000 1.051 478 V CA 1.609 63.797 62.300 -0.186 0.000 1.036 478 V CB -0.418 31.232 31.823 -0.289 0.000 0.654 478 V HN 0.292 nan 8.190 nan 0.000 0.451 479 L N -0.141 121.011 121.223 -0.119 0.000 2.043 479 L HA -0.245 4.112 4.340 0.029 0.000 0.212 479 L C 2.409 179.263 176.870 -0.027 0.000 1.075 479 L CA 1.763 56.562 54.840 -0.068 0.000 0.752 479 L CB -0.785 41.238 42.059 -0.060 0.000 0.891 479 L HN 0.352 nan 8.230 nan 0.000 0.432 480 D N -0.051 120.343 120.400 -0.010 0.000 2.149 480 D HA -0.178 4.479 4.640 0.029 0.000 0.198 480 D C 2.201 178.493 176.300 -0.013 0.000 0.990 480 D CA 1.102 55.101 54.000 -0.001 0.000 0.839 480 D CB -0.074 40.730 40.800 0.007 0.000 0.948 480 D HN 0.251 nan 8.370 nan 0.000 0.460 481 K N 0.151 120.534 120.400 -0.029 0.000 2.147 481 K HA -0.039 4.299 4.320 0.029 0.000 0.205 481 K C 2.238 178.820 176.600 -0.031 0.000 1.049 481 K CA 0.519 56.786 56.287 -0.033 0.000 0.936 481 K CB -0.020 32.453 32.500 -0.044 0.000 0.722 481 K HN 0.235 nan 8.250 nan 0.000 0.446 482 I N 0.520 121.069 120.570 -0.035 0.000 2.353 482 I HA -0.209 3.978 4.170 0.029 0.000 0.248 482 I C 2.098 178.206 176.117 -0.015 0.000 1.119 482 I CA 1.001 62.282 61.300 -0.032 0.000 1.417 482 I CB -0.458 37.516 38.000 -0.043 0.000 1.078 482 I HN 0.111 nan 8.210 nan 0.000 0.421 483 T N 0.435 114.985 114.554 -0.007 0.000 2.652 483 T HA -0.197 4.171 4.350 0.029 0.000 0.267 483 T C 1.489 176.199 174.700 0.017 0.000 1.039 483 T CA 1.775 63.880 62.100 0.008 0.000 1.153 483 T CB -0.368 68.508 68.868 0.014 0.000 0.863 483 T HN 0.296 nan 8.240 nan 0.000 0.428 484 D N 0.936 121.343 120.400 0.011 0.000 2.116 484 D HA -0.093 4.564 4.640 0.029 0.000 0.193 484 D C 2.337 178.659 176.300 0.037 0.000 0.998 484 D CA 1.413 55.424 54.000 0.018 0.000 0.836 484 D CB -0.781 40.016 40.800 -0.005 0.000 0.951 484 D HN 0.339 nan 8.370 nan 0.000 0.449 485 T N 0.770 115.335 114.554 0.017 0.000 2.788 485 T HA -0.063 4.304 4.350 0.029 0.000 0.268 485 T C 2.195 176.943 174.700 0.080 0.000 1.044 485 T CA 0.455 62.580 62.100 0.042 0.000 1.139 485 T CB -0.240 68.629 68.868 0.002 0.000 0.867 485 T HN 0.117 nan 8.240 nan 0.000 0.454 486 L N 0.347 121.594 121.223 0.040 0.000 2.017 486 L HA -0.069 4.289 4.340 0.029 0.000 0.208 486 L C 2.479 179.372 176.870 0.038 0.000 1.073 486 L CA 0.927 55.783 54.840 0.026 0.000 0.745 486 L CB -0.430 41.634 42.059 0.009 0.000 0.894 486 L HN 0.233 nan 8.230 nan 0.000 0.432 487 I N -0.572 120.029 120.570 0.051 0.000 2.179 487 I HA -0.327 3.860 4.170 0.029 0.000 0.242 487 I C 2.515 178.669 176.117 0.061 0.000 1.088 487 I CA 1.670 62.999 61.300 0.050 0.000 1.357 487 I CB -1.284 36.748 38.000 0.053 0.000 1.051 487 I HN 0.387 nan 8.210 nan 0.000 0.409 488 H N 1.434 120.502 119.070 -0.003 0.000 2.289 488 H HA -0.210 4.363 4.556 0.028 0.000 0.294 488 H C 2.254 177.579 175.328 -0.006 0.000 1.095 488 H CA 2.093 58.138 56.048 -0.004 0.000 1.256 488 H CB -0.352 29.407 29.762 -0.005 0.000 1.359 488 H HN 0.218 nan 8.280 nan 0.000 0.487 489 L N -0.646 120.537 121.223 -0.065 0.000 2.012 489 L HA -0.249 4.108 4.340 0.029 0.000 0.210 489 L C 2.811 179.615 176.870 -0.110 0.000 1.073 489 L CA 1.885 56.660 54.840 -0.110 0.000 0.748 489 L CB -0.413 41.637 42.059 -0.015 0.000 0.891 489 L HN 0.424 nan 8.230 nan 0.000 0.431 490 M N -0.968 118.594 119.600 -0.063 0.000 2.086 490 M HA -0.192 4.305 4.480 0.029 0.000 0.261 490 M C 2.543 178.803 176.300 -0.067 0.000 1.067 490 M CA 1.846 57.115 55.300 -0.052 0.000 1.116 490 M CB -0.500 32.083 32.600 -0.028 0.000 1.348 490 M HN 0.333 nan 8.290 nan 0.000 0.407 491 A N 0.458 123.234 122.820 -0.074 0.000 1.892 491 A HA -0.249 4.088 4.320 0.029 0.000 0.218 491 A C 2.146 179.664 177.584 -0.110 0.000 1.188 491 A CA 2.196 54.187 52.037 -0.077 0.000 0.631 491 A CB -0.786 18.179 19.000 -0.058 0.000 0.822 491 A HN 0.463 nan 8.150 nan 0.000 0.447 492 K N -0.456 119.829 120.400 -0.191 0.000 2.147 492 K HA -0.060 4.277 4.320 0.029 0.000 0.205 492 K C 1.859 178.397 176.600 -0.104 0.000 1.049 492 K CA 1.095 57.276 56.287 -0.178 0.000 0.936 492 K CB -0.281 32.049 32.500 -0.283 0.000 0.722 492 K HN 0.399 nan 8.250 nan 0.000 0.446 493 A N 0.021 122.787 122.820 -0.091 0.000 2.239 493 A HA 0.108 4.445 4.320 0.029 0.000 0.209 493 A C 1.329 178.886 177.584 -0.045 0.000 1.171 493 A CA 1.092 53.095 52.037 -0.056 0.000 0.768 493 A CB -0.466 18.506 19.000 -0.047 0.000 0.790 493 A HN 0.576 nan 8.150 nan 0.000 0.478 494 G N -2.176 106.594 108.800 -0.049 0.000 2.157 494 G HA2 -0.165 3.812 3.960 0.029 0.000 0.239 494 G HA3 -0.165 3.812 3.960 0.029 0.000 0.239 494 G C -0.070 174.809 174.900 -0.036 0.000 0.982 494 G CA 0.072 45.150 45.100 -0.038 0.000 0.650 494 G HN 0.340 nan 8.290 nan 0.000 0.527 495 L N 2.363 123.562 121.223 -0.040 0.000 2.485 495 L HA 0.451 4.808 4.340 0.029 0.000 0.275 495 L C 1.828 178.672 176.870 -0.044 0.000 1.207 495 L CA 0.920 55.734 54.840 -0.042 0.000 0.855 495 L CB 0.442 42.474 42.059 -0.045 0.000 1.114 495 L HN 0.497 nan 8.230 nan 0.000 0.485 496 T N 0.201 114.726 114.554 -0.048 0.000 2.748 496 T HA 0.066 4.434 4.350 0.029 0.000 0.304 496 T C 1.425 176.086 174.700 -0.065 0.000 1.041 496 T CA -0.443 61.627 62.100 -0.050 0.000 1.033 496 T CB 0.388 69.225 68.868 -0.052 0.000 0.995 496 T HN 0.517 nan 8.240 nan 0.000 0.536 497 L N 0.378 121.570 121.223 -0.051 0.000 2.046 497 L HA -0.139 4.218 4.340 0.029 0.000 0.208 497 L C 3.070 179.862 176.870 -0.131 0.000 1.077 497 L CA 2.185 56.999 54.840 -0.043 0.000 0.747 497 L CB -0.640 41.419 42.059 -0.000 0.000 0.896 497 L HN 0.972 nan 8.230 nan 0.000 0.432 498 Q N -0.570 119.113 119.800 -0.195 0.000 2.079 498 Q HA -0.267 4.090 4.340 0.029 0.000 0.200 498 Q C 2.107 177.761 176.000 -0.577 0.000 0.974 498 Q CA 1.626 57.136 55.803 -0.488 0.000 0.840 498 Q CB -0.014 28.592 28.738 -0.221 0.000 0.898 498 Q HN 0.543 nan 8.270 nan 0.000 0.430 499 Q N -0.053 119.588 119.800 -0.266 0.000 2.096 499 Q HA -0.234 4.123 4.340 0.029 0.000 0.204 499 Q C 2.192 178.103 176.000 -0.148 0.000 0.982 499 Q CA 1.802 57.503 55.803 -0.171 0.000 0.850 499 Q CB -0.003 28.677 28.738 -0.097 0.000 0.901 499 Q HN 0.509 nan 8.270 nan 0.000 0.422 500 Q N -0.347 119.374 119.800 -0.132 0.000 2.014 500 Q HA -0.238 4.119 4.340 0.029 0.000 0.207 500 Q C 2.174 178.165 176.000 -0.015 0.000 0.993 500 Q CA 1.934 57.701 55.803 -0.061 0.000 0.850 500 Q CB -0.404 28.317 28.738 -0.028 0.000 0.916 500 Q HN 0.711 nan 8.270 nan 0.000 0.417 501 H N -0.388 118.686 119.070 0.006 0.000 2.387 501 H HA -0.082 4.491 4.556 0.028 0.000 0.299 501 H C 1.742 177.076 175.328 0.010 0.000 1.090 501 H CA 1.132 57.186 56.048 0.009 0.000 1.332 501 H CB -0.070 29.697 29.762 0.008 0.000 1.386 501 H HN 0.317 nan 8.280 nan 0.000 0.516 502 Q N 0.719 120.535 119.800 0.027 0.000 2.050 502 Q HA -0.119 4.238 4.340 0.029 0.000 0.202 502 Q C 2.645 178.673 176.000 0.047 0.000 0.980 502 Q CA 1.464 57.310 55.803 0.072 0.000 0.840 502 Q CB -0.045 28.677 28.738 -0.026 0.000 0.898 502 Q HN 0.434 nan 8.270 nan 0.000 0.424 503 R N 0.401 120.908 120.500 0.011 0.000 2.092 503 R HA -0.149 4.208 4.340 0.029 0.000 0.231 503 R C 2.245 178.566 176.300 0.035 0.000 1.119 503 R CA 0.807 56.918 56.100 0.018 0.000 0.970 503 R CB -0.205 30.094 30.300 -0.001 0.000 0.864 503 R HN 0.208 nan 8.270 nan 0.000 0.440 504 L N 0.776 122.026 121.223 0.045 0.000 2.012 504 L HA -0.130 4.227 4.340 0.029 0.000 0.210 504 L C 2.253 179.158 176.870 0.058 0.000 1.073 504 L CA 2.294 57.163 54.840 0.049 0.000 0.748 504 L CB -0.733 41.361 42.059 0.059 0.000 0.891 504 L HN 0.236 nan 8.230 nan 0.000 0.431 505 A N -1.184 121.680 122.820 0.073 0.000 1.902 505 A HA -0.272 4.065 4.320 0.029 0.000 0.217 505 A C 2.174 179.797 177.584 0.064 0.000 1.181 505 A CA 1.872 53.949 52.037 0.067 0.000 0.623 505 A CB -0.630 18.416 19.000 0.075 0.000 0.818 505 A HN 0.681 nan 8.150 nan 0.000 0.443 506 Q N -0.461 119.377 119.800 0.063 0.000 2.124 506 Q HA -0.099 4.258 4.340 0.029 0.000 0.202 506 Q C 2.045 178.099 176.000 0.090 0.000 0.977 506 Q CA 1.522 57.365 55.803 0.067 0.000 0.850 506 Q CB -0.323 28.451 28.738 0.060 0.000 0.901 506 Q HN 0.686 nan 8.270 nan 0.000 0.429 507 L N -0.063 121.210 121.223 0.083 0.000 2.072 507 L HA -0.131 4.226 4.340 0.029 0.000 0.205 507 L C 2.185 179.120 176.870 0.108 0.000 1.079 507 L CA 0.747 55.648 54.840 0.101 0.000 0.752 507 L CB -0.265 41.820 42.059 0.043 0.000 0.906 507 L HN 0.248 nan 8.230 nan 0.000 0.436 508 L N -0.584 120.686 121.223 0.078 0.000 2.156 508 L HA -0.170 4.187 4.340 0.029 0.000 0.208 508 L C 2.427 179.346 176.870 0.081 0.000 1.095 508 L CA 0.840 55.724 54.840 0.072 0.000 0.770 508 L CB -0.346 41.747 42.059 0.055 0.000 0.914 508 L HN 0.282 nan 8.230 nan 0.000 0.439 509 L N -0.300 120.970 121.223 0.079 0.000 2.141 509 L HA -0.195 4.162 4.340 0.029 0.000 0.209 509 L C 2.449 179.375 176.870 0.093 0.000 1.094 509 L CA 1.092 55.977 54.840 0.074 0.000 0.763 509 L CB -0.322 41.770 42.059 0.056 0.000 0.908 509 L HN 0.235 nan 8.230 nan 0.000 0.437 510 I N -0.124 120.519 120.570 0.121 0.000 2.335 510 I HA -0.324 3.863 4.170 0.029 0.000 0.251 510 I C 2.321 178.534 176.117 0.161 0.000 1.129 510 I CA 1.206 62.599 61.300 0.154 0.000 1.402 510 I CB -0.237 37.912 38.000 0.249 0.000 1.069 510 I HN 0.264 nan 8.210 nan 0.000 0.424 511 L N -0.296 121.011 121.223 0.139 0.000 2.187 511 L HA -0.203 4.155 4.340 0.029 0.000 0.213 511 L C 2.543 179.466 176.870 0.088 0.000 1.100 511 L CA 1.055 55.959 54.840 0.106 0.000 0.765 511 L CB -0.684 41.423 42.059 0.080 0.000 0.904 511 L HN 0.217 nan 8.230 nan 0.000 0.437 512 S N -1.383 114.375 115.700 0.098 0.000 2.387 512 S HA -0.185 4.302 4.470 0.029 0.000 0.226 512 S C 1.899 176.570 174.600 0.118 0.000 1.026 512 S CA 0.887 59.144 58.200 0.094 0.000 0.972 512 S CB -0.226 63.023 63.200 0.082 0.000 0.814 512 S HN 0.512 nan 8.310 nan 0.000 0.477 513 H N 1.398 120.485 119.070 0.029 0.000 2.389 513 H HA 0.126 4.700 4.556 0.030 0.000 0.299 513 H C 1.775 177.131 175.328 0.047 0.000 1.081 513 H CA 1.455 57.517 56.048 0.024 0.000 1.345 513 H CB -0.281 29.466 29.762 -0.024 0.000 1.393 513 H HN 0.332 nan 8.280 nan 0.000 0.520 514 I N -0.303 120.277 120.570 0.016 0.000 2.226 514 I HA -0.231 3.956 4.170 0.029 0.000 0.245 514 I C 2.610 178.683 176.117 -0.072 0.000 1.100 514 I CA 1.244 62.512 61.300 -0.054 0.000 1.374 514 I CB -0.208 37.802 38.000 0.018 0.000 1.057 514 I HN 0.173 nan 8.210 nan 0.000 0.413 515 R N 0.588 121.078 120.500 -0.016 0.000 2.083 515 R HA -0.261 4.096 4.340 0.029 0.000 0.237 515 R C 2.381 178.660 176.300 -0.035 0.000 1.137 515 R CA 1.961 58.052 56.100 -0.016 0.000 0.951 515 R CB -0.766 29.553 30.300 0.032 0.000 0.851 515 R HN 0.372 nan 8.270 nan 0.000 0.434 516 H N -0.278 118.725 119.070 -0.112 0.000 2.289 516 H HA -0.141 4.425 4.556 0.016 0.000 0.296 516 H C 1.893 177.112 175.328 -0.182 0.000 1.091 516 H CA 2.844 58.812 56.048 -0.133 0.000 1.274 516 H CB -0.157 29.520 29.762 -0.141 0.000 1.364 516 H HN 0.202 nan 8.280 nan 0.000 0.490 517 M N -0.961 118.497 119.600 -0.236 0.000 2.108 517 M HA -0.202 4.296 4.480 0.029 0.000 0.261 517 M C 2.676 178.834 176.300 -0.236 0.000 1.066 517 M CA 1.748 56.891 55.300 -0.262 0.000 1.107 517 M CB -0.301 32.136 32.600 -0.272 0.000 1.356 517 M HN 0.352 nan 8.290 nan 0.000 0.406 518 S N 0.794 116.360 115.700 -0.224 0.000 2.356 518 S HA -0.158 4.329 4.470 0.029 0.000 0.223 518 S C 1.650 176.094 174.600 -0.260 0.000 1.032 518 S CA 1.622 59.666 58.200 -0.261 0.000 1.005 518 S CB -0.322 62.722 63.200 -0.259 0.000 0.867 518 S HN 0.439 nan 8.310 nan 0.000 0.449 519 N N 1.642 120.213 118.700 -0.216 0.000 2.069 519 N HA -0.055 4.702 4.740 0.029 0.000 0.191 519 N C 1.735 177.134 175.510 -0.186 0.000 1.031 519 N CA 1.172 54.114 53.050 -0.181 0.000 0.852 519 N CB -0.356 38.039 38.487 -0.153 0.000 1.018 519 N HN 0.474 nan 8.380 nan 0.000 0.423 520 K N 0.331 120.583 120.400 -0.248 0.000 2.097 520 K HA 0.002 4.339 4.320 0.029 0.000 0.205 520 K C 2.046 178.592 176.600 -0.090 0.000 1.050 520 K CA 0.916 57.096 56.287 -0.177 0.000 0.938 520 K CB -0.536 31.831 32.500 -0.223 0.000 0.718 520 K HN 0.244 nan 8.250 nan 0.000 0.442 521 G N 1.323 110.047 108.800 -0.126 0.000 2.418 521 G HA2 -0.275 3.702 3.960 0.029 0.000 0.217 521 G HA3 -0.275 3.702 3.960 0.029 0.000 0.217 521 G C 1.570 176.454 174.900 -0.027 0.000 1.158 521 G CA 0.797 45.849 45.100 -0.079 0.000 0.771 521 G HN 0.160 nan 8.290 nan 0.000 0.545 522 M N 0.405 119.936 119.600 -0.116 0.000 2.132 522 M HA 0.059 4.556 4.480 0.029 0.000 0.263 522 M C 2.356 178.680 176.300 0.040 0.000 1.065 522 M CA 1.142 56.389 55.300 -0.088 0.000 1.122 522 M CB -0.182 32.270 32.600 -0.247 0.000 1.365 522 M HN 0.114 nan 8.290 nan 0.000 0.411 523 E N -1.037 119.182 120.200 0.033 0.000 2.110 523 E HA -0.249 4.118 4.350 0.029 0.000 0.193 523 E C 2.101 178.796 176.600 0.158 0.000 0.988 523 E CA 1.208 57.665 56.400 0.095 0.000 0.804 523 E CB -0.682 29.047 29.700 0.048 0.000 0.745 523 E HN 0.682 nan 8.360 nan 0.000 0.458 524 H N 0.595 119.691 119.070 0.043 0.000 2.326 524 H HA -0.112 4.459 4.556 0.025 0.000 0.301 524 H C 2.270 177.636 175.328 0.064 0.000 1.081 524 H CA 1.233 57.307 56.048 0.044 0.000 1.334 524 H CB 0.048 29.820 29.762 0.017 0.000 1.385 524 H HN 0.097 nan 8.280 nan 0.000 0.504 525 L N 0.691 121.969 121.223 0.092 0.000 2.046 525 L HA -0.196 4.161 4.340 0.029 0.000 0.208 525 L C 2.415 179.320 176.870 0.058 0.000 1.077 525 L CA 1.747 56.623 54.840 0.060 0.000 0.747 525 L CB -1.269 40.889 42.059 0.166 0.000 0.896 525 L HN 0.287 nan 8.230 nan 0.000 0.432 526 Y N -0.040 120.253 120.300 -0.012 0.000 2.145 526 Y HA -0.311 4.261 4.550 0.038 0.000 0.286 526 Y C 2.876 178.749 175.900 -0.045 0.000 1.145 526 Y CA 2.282 60.377 58.100 -0.008 0.000 1.148 526 Y CB -0.278 38.193 38.460 0.017 0.000 0.981 526 Y HN 0.464 nan 8.280 nan 0.000 0.507 527 S N -0.101 115.569 115.700 -0.050 0.000 2.382 527 S HA -0.232 4.255 4.470 0.029 0.000 0.228 527 S C 1.919 176.385 174.600 -0.223 0.000 1.027 527 S CA 1.464 59.569 58.200 -0.160 0.000 0.991 527 S CB -0.499 62.658 63.200 -0.072 0.000 0.823 527 S HN 0.439 nan 8.310 nan 0.000 0.469 528 M N 1.738 121.179 119.600 -0.266 0.000 2.117 528 M HA 0.025 4.522 4.480 0.029 0.000 0.262 528 M C 2.427 178.632 176.300 -0.159 0.000 1.065 528 M CA 1.502 56.667 55.300 -0.224 0.000 1.114 528 M CB -1.193 31.262 32.600 -0.241 0.000 1.361 528 M HN 0.434 nan 8.290 nan 0.000 0.408 529 K N 0.093 120.398 120.400 -0.159 0.000 2.057 529 K HA -0.133 4.204 4.320 0.029 0.000 0.207 529 K C 1.830 178.312 176.600 -0.196 0.000 1.049 529 K CA 1.482 57.684 56.287 -0.142 0.000 0.931 529 K CB -0.170 32.264 32.500 -0.109 0.000 0.714 529 K HN 0.385 nan 8.250 nan 0.000 0.440 530 C N 1.041 120.154 119.300 -0.311 0.000 2.500 530 C HA 0.112 4.589 4.460 0.029 0.000 0.273 530 C C 1.761 176.648 174.990 -0.173 0.000 1.428 530 C CA 0.231 59.071 59.018 -0.298 0.000 1.766 530 C CB -0.519 26.937 27.740 -0.473 0.000 1.817 530 C HN 0.375 nan 8.230 nan 0.000 0.543 531 K N 0.833 121.147 120.400 -0.143 0.000 2.410 531 K HA 0.107 4.444 4.320 0.029 0.000 0.200 531 K C -0.155 176.402 176.600 -0.072 0.000 1.023 531 K CA -0.061 56.171 56.287 -0.093 0.000 1.149 531 K CB -0.109 32.342 32.500 -0.081 0.000 0.859 531 K HN 0.307 nan 8.250 nan 0.000 0.514 532 N N 0.561 119.215 118.700 -0.077 0.000 2.705 532 N HA -0.162 4.595 4.740 0.029 0.000 0.255 532 N C 0.446 175.931 175.510 -0.042 0.000 1.008 532 N CA 0.351 53.369 53.050 -0.054 0.000 0.742 532 N CB -1.603 36.860 38.487 -0.041 0.000 0.906 532 N HN -0.001 nan 8.380 nan 0.000 0.541 533 V N -1.664 118.221 119.914 -0.049 0.000 2.446 533 V HA 0.072 4.209 4.120 0.029 0.000 0.244 533 V C 1.112 177.195 176.094 -0.017 0.000 1.039 533 V CA 1.479 63.760 62.300 -0.032 0.000 1.045 533 V CB 0.278 32.076 31.823 -0.041 0.000 0.681 533 V HN 0.422 nan 8.190 nan 0.000 0.459 534 V N 0.912 120.813 119.914 -0.021 0.000 2.888 534 V HA 0.633 4.770 4.120 0.029 0.000 0.309 534 V C -2.929 173.158 176.094 -0.011 0.000 1.114 534 V CA -1.930 60.366 62.300 -0.007 0.000 0.940 534 V CB 2.433 34.257 31.823 0.001 0.000 1.021 534 V HN 0.262 nan 8.190 nan 0.000 0.426 535 P HA 0.485 nan 4.420 nan 0.000 0.285 535 P C -1.247 176.051 177.300 -0.002 0.000 1.259 535 P CA -0.347 62.749 63.100 -0.006 0.000 0.794 535 P CB 1.031 32.728 31.700 -0.004 0.000 0.940 536 L N 2.051 123.271 121.223 -0.005 0.000 2.322 536 L HA 0.335 4.692 4.340 0.029 0.000 0.279 536 L C 1.080 177.943 176.870 -0.012 0.000 1.036 536 L CA -0.256 54.581 54.840 -0.005 0.000 0.807 536 L CB 0.903 42.962 42.059 -0.001 0.000 1.226 536 L HN 0.513 nan 8.230 nan 0.000 0.433 537 S N 0.701 116.389 115.700 -0.019 0.000 2.572 537 S HA 0.004 4.492 4.470 0.029 0.000 0.267 537 S C 0.719 175.298 174.600 -0.034 0.000 1.361 537 S CA -0.305 57.880 58.200 -0.026 0.000 1.009 537 S CB 0.414 63.594 63.200 -0.033 0.000 0.888 537 S HN 0.610 nan 8.310 nan 0.000 0.553 538 D N 0.490 120.873 120.400 -0.029 0.000 2.144 538 D HA -0.086 4.571 4.640 0.029 0.000 0.199 538 D C 1.777 178.049 176.300 -0.048 0.000 0.984 538 D CA 0.914 54.897 54.000 -0.029 0.000 0.834 538 D CB -0.424 40.364 40.800 -0.019 0.000 0.955 538 D HN 0.463 nan 8.370 nan 0.000 0.465 539 L N 0.870 122.054 121.223 -0.065 0.000 1.989 539 L HA -0.127 4.230 4.340 0.029 0.000 0.211 539 L C 2.234 179.002 176.870 -0.170 0.000 1.071 539 L CA 1.465 56.242 54.840 -0.104 0.000 0.749 539 L CB -0.755 41.241 42.059 -0.105 0.000 0.890 539 L HN -0.003 nan 8.230 nan 0.000 0.431 540 L N -1.500 119.617 121.223 -0.178 0.000 2.046 540 L HA -0.230 4.127 4.340 0.029 0.000 0.208 540 L C 2.474 179.265 176.870 -0.133 0.000 1.077 540 L CA 0.593 55.289 54.840 -0.241 0.000 0.747 540 L CB -0.551 41.412 42.059 -0.159 0.000 0.896 540 L HN 0.310 nan 8.230 nan 0.000 0.432 541 L N -0.014 121.174 121.223 -0.058 0.000 2.012 541 L HA -0.252 4.106 4.340 0.029 0.000 0.210 541 L C 2.493 179.367 176.870 0.006 0.000 1.073 541 L CA 1.798 56.636 54.840 -0.003 0.000 0.748 541 L CB -0.917 41.144 42.059 0.002 0.000 0.891 541 L HN 0.289 nan 8.230 nan 0.000 0.431 542 E N -1.662 118.522 120.200 -0.027 0.000 2.072 542 E HA -0.207 4.160 4.350 0.029 0.000 0.191 542 E C 2.184 178.780 176.600 -0.007 0.000 0.985 542 E CA 0.978 57.371 56.400 -0.011 0.000 0.801 542 E CB -0.059 29.627 29.700 -0.023 0.000 0.750 542 E HN 0.316 nan 8.360 nan 0.000 0.452 543 M N 0.241 119.775 119.600 -0.110 0.000 2.117 543 M HA -0.108 4.389 4.480 0.029 0.000 0.262 543 M C 2.438 178.864 176.300 0.209 0.000 1.065 543 M CA 1.000 56.222 55.300 -0.129 0.000 1.114 543 M CB -0.862 31.218 32.600 -0.866 0.000 1.361 543 M HN 0.170 nan 8.290 nan 0.000 0.408 544 L N 0.916 122.232 121.223 0.156 0.000 2.093 544 L HA -0.142 4.215 4.340 0.029 0.000 0.208 544 L C 1.599 178.622 176.870 0.255 0.000 1.085 544 L CA 1.980 56.993 54.840 0.289 0.000 0.755 544 L CB -0.817 41.382 42.059 0.233 0.000 0.904 544 L HN 0.146 nan 8.230 nan 0.000 0.435 545 D N 0.000 120.504 120.400 0.173 0.000 2.178 545 D HA -0.110 4.547 4.640 0.029 0.000 0.201 545 D C 2.257 178.627 176.300 0.118 0.000 0.980 545 D CA 1.329 55.408 54.000 0.131 0.000 0.842 545 D CB -0.189 40.665 40.800 0.090 0.000 0.948 545 D HN 0.493 nan 8.370 nan 0.000 0.472 546 A N 0.065 122.972 122.820 0.143 0.000 2.024 546 A HA -0.214 4.124 4.320 0.029 0.000 0.220 546 A C 1.689 179.284 177.584 0.018 0.000 1.164 546 A CA 1.284 53.376 52.037 0.091 0.000 0.643 546 A CB -0.687 18.380 19.000 0.112 0.000 0.806 546 A HN 0.411 nan 8.150 nan 0.000 0.451 547 H N -1.304 117.813 119.070 0.079 0.000 2.548 547 H HA 0.103 4.671 4.556 0.021 0.000 0.265 547 H C -0.043 175.263 175.328 -0.036 0.000 0.969 547 H CA 0.526 56.594 56.048 0.033 0.000 1.155 547 H CB 0.092 29.883 29.762 0.049 0.000 1.394 547 H HN 0.485 nan 8.280 nan 0.000 0.570 548 R N 0.629 121.153 120.500 0.040 0.000 3.264 548 R HA -0.149 4.208 4.340 0.029 0.000 0.251 548 R C -0.593 175.613 176.300 -0.156 0.000 0.971 548 R CA -0.110 55.966 56.100 -0.040 0.000 0.658 548 R CB -1.516 28.773 30.300 -0.018 0.000 1.095 548 R HN 0.067 nan 8.270 nan 0.000 0.443 549 L N 0.234 121.236 121.223 -0.369 0.000 2.464 549 L HA 0.431 4.788 4.340 0.029 0.000 0.264 549 L C 1.538 177.980 176.870 -0.714 0.000 1.199 549 L CA 1.032 55.476 54.840 -0.661 0.000 0.818 549 L CB -0.163 41.261 42.059 -1.058 0.000 1.102 549 L HN 0.572 nan 8.230 nan 0.000 0.473 550 H N 0.000 118.840 119.070 -0.384 0.000 2.539 550 H HA 0.000 4.573 4.556 0.029 0.000 0.296 550 H CA 0.000 56.003 56.048 -0.075 0.000 1.023 550 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496