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 2qse_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 0.023 0.000 1.165 306 L CA 0.000 54.854 54.840 0.024 0.000 0.813 306 L CB 0.000 42.070 42.059 0.018 0.000 0.961 307 A N 4.875 127.718 122.820 0.039 0.000 1.917 307 A HA -0.122 4.210 4.320 0.020 0.000 0.219 307 A C 1.589 179.174 177.584 0.003 0.000 1.182 307 A CA 2.319 54.365 52.037 0.015 0.000 0.633 307 A CB -0.605 18.403 19.000 0.013 0.000 0.819 307 A HN 0.769 nan 8.150 nan 0.000 0.448 308 L N 0.329 121.564 121.223 0.020 0.000 2.275 308 L HA -0.118 4.234 4.340 0.020 0.000 0.215 308 L C 2.688 179.558 176.870 -0.000 0.000 1.119 308 L CA 1.406 56.251 54.840 0.009 0.000 0.790 308 L CB -0.409 41.667 42.059 0.029 0.000 0.919 308 L HN 0.628 nan 8.230 nan 0.000 0.443 309 S N -0.878 114.822 115.700 0.001 0.000 2.503 309 S HA 0.107 4.589 4.470 0.020 0.000 0.217 309 S C 0.881 175.472 174.600 -0.015 0.000 0.999 309 S CA -0.375 57.822 58.200 -0.006 0.000 0.914 309 S CB -0.328 62.871 63.200 -0.002 0.000 0.782 309 S HN 0.196 nan 8.310 nan 0.000 0.520 310 L N 3.502 124.715 121.223 -0.017 0.000 2.514 310 L HA 0.123 4.475 4.340 0.020 0.000 0.280 310 L C 1.334 178.179 176.870 -0.042 0.000 1.223 310 L CA -0.062 54.763 54.840 -0.026 0.000 0.864 310 L CB 0.195 42.239 42.059 -0.026 0.000 1.118 310 L HN 0.397 nan 8.230 nan 0.000 0.494 311 T N -0.091 114.432 114.554 -0.052 0.000 2.726 311 T HA 0.284 4.646 4.350 0.020 0.000 0.294 311 T C 1.193 175.824 174.700 -0.115 0.000 1.013 311 T CA -0.181 61.867 62.100 -0.087 0.000 0.996 311 T CB 1.197 70.011 68.868 -0.090 0.000 1.016 311 T HN 0.643 nan 8.240 nan 0.000 0.529 312 A N 0.609 123.302 122.820 -0.211 0.000 1.877 312 A HA -0.071 4.261 4.320 0.020 0.000 0.216 312 A C 2.091 179.594 177.584 -0.135 0.000 1.186 312 A CA 1.665 53.559 52.037 -0.238 0.000 0.620 312 A CB -1.080 17.593 19.000 -0.546 0.000 0.822 312 A HN 0.902 nan 8.150 nan 0.000 0.443 313 D N -0.478 119.838 120.400 -0.140 0.000 2.178 313 D HA -0.132 4.520 4.640 0.020 0.000 0.201 313 D C 2.159 178.456 176.300 -0.005 0.000 0.980 313 D CA 1.342 55.339 54.000 -0.005 0.000 0.842 313 D CB -0.329 40.487 40.800 0.027 0.000 0.948 313 D HN 0.643 nan 8.370 nan 0.000 0.472 314 Q N -0.396 119.388 119.800 -0.027 0.000 2.172 314 Q HA -0.079 4.273 4.340 0.020 0.000 0.200 314 Q C 2.064 178.055 176.000 -0.014 0.000 0.964 314 Q CA 0.747 56.541 55.803 -0.015 0.000 0.855 314 Q CB -0.058 28.668 28.738 -0.020 0.000 0.918 314 Q HN 0.177 nan 8.270 nan 0.000 0.444 315 M N 0.198 119.783 119.600 -0.025 0.000 2.086 315 M HA -0.132 4.360 4.480 0.020 0.000 0.261 315 M C 1.860 178.155 176.300 -0.010 0.000 1.067 315 M CA 1.486 56.772 55.300 -0.023 0.000 1.116 315 M CB -0.193 32.387 32.600 -0.033 0.000 1.348 315 M HN -0.015 nan 8.290 nan 0.000 0.407 316 V N -0.245 119.671 119.914 0.003 0.000 2.343 316 V HA -0.249 3.883 4.120 0.020 0.000 0.247 316 V C 2.357 178.464 176.094 0.021 0.000 1.051 316 V CA 2.095 64.405 62.300 0.017 0.000 1.036 316 V CB -1.172 30.675 31.823 0.040 0.000 0.654 316 V HN 0.569 nan 8.190 nan 0.000 0.451 317 S N 0.281 115.995 115.700 0.022 0.000 2.356 317 S HA -0.190 4.292 4.470 0.020 0.000 0.223 317 S C 2.253 176.868 174.600 0.026 0.000 1.032 317 S CA 1.465 59.681 58.200 0.026 0.000 1.005 317 S CB -0.575 62.639 63.200 0.023 0.000 0.867 317 S HN 0.657 nan 8.310 nan 0.000 0.449 318 A N 1.615 124.443 122.820 0.014 0.000 1.883 318 A HA -0.066 4.266 4.320 0.020 0.000 0.217 318 A C 2.154 179.751 177.584 0.021 0.000 1.186 318 A CA 1.343 53.386 52.037 0.009 0.000 0.624 318 A CB -0.842 18.151 19.000 -0.011 0.000 0.822 318 A HN 0.451 nan 8.150 nan 0.000 0.444 319 L N -0.852 120.383 121.223 0.020 0.000 2.046 319 L HA -0.167 4.185 4.340 0.020 0.000 0.208 319 L C 2.599 179.521 176.870 0.087 0.000 1.077 319 L CA 1.060 55.930 54.840 0.051 0.000 0.747 319 L CB -0.533 41.539 42.059 0.023 0.000 0.896 319 L HN 0.378 nan 8.230 nan 0.000 0.432 320 L N -0.605 120.654 121.223 0.061 0.000 2.056 320 L HA -0.202 4.150 4.340 0.020 0.000 0.207 320 L C 2.161 179.085 176.870 0.089 0.000 1.078 320 L CA 0.956 55.840 54.840 0.073 0.000 0.749 320 L CB -0.559 41.536 42.059 0.060 0.000 0.901 320 L HN 0.255 nan 8.230 nan 0.000 0.433 321 D N 0.291 120.737 120.400 0.076 0.000 2.218 321 D HA -0.127 4.525 4.640 0.020 0.000 0.204 321 D C 2.061 178.423 176.300 0.103 0.000 0.976 321 D CA 1.339 55.385 54.000 0.077 0.000 0.853 321 D CB 0.094 40.928 40.800 0.057 0.000 0.939 321 D HN 0.304 nan 8.370 nan 0.000 0.481 322 A N 0.564 123.463 122.820 0.131 0.000 2.208 322 A HA -0.049 4.282 4.320 0.020 0.000 0.209 322 A C 0.967 178.743 177.584 0.321 0.000 1.161 322 A CA 0.177 52.334 52.037 0.200 0.000 0.782 322 A CB 0.013 19.108 19.000 0.158 0.000 0.816 322 A HN -0.060 nan 8.150 nan 0.000 0.477 323 E N 1.657 121.990 120.200 0.222 0.000 2.414 323 E HA 0.148 4.510 4.350 0.020 0.000 0.263 323 E C -2.145 174.525 176.600 0.117 0.000 1.000 323 E CA -1.186 55.303 56.400 0.149 0.000 0.914 323 E CB 0.442 30.210 29.700 0.114 0.000 0.948 323 E HN 0.354 nan 8.360 nan 0.000 0.444 324 P HA 0.278 nan 4.420 nan 0.000 0.276 324 P C -2.391 174.897 177.300 -0.020 0.000 1.252 324 P CA -1.238 61.884 63.100 0.037 0.000 0.802 324 P CB -0.198 31.504 31.700 0.004 0.000 1.035 325 P HA 0.309 nan 4.420 nan 0.000 0.274 325 P C -0.183 177.052 177.300 -0.109 0.000 1.246 325 P CA -0.243 62.805 63.100 -0.087 0.000 0.795 325 P CB 0.683 32.307 31.700 -0.125 0.000 1.006 326 I N 1.366 121.900 120.570 -0.060 0.000 2.396 326 I HA 0.154 4.336 4.170 0.020 0.000 0.289 326 I C 0.717 176.782 176.117 -0.086 0.000 1.056 326 I CA -0.376 60.875 61.300 -0.081 0.000 1.365 326 I CB 0.103 38.050 38.000 -0.087 0.000 1.407 326 I HN 0.078 nan 8.210 nan 0.000 0.509 327 L N 6.265 127.435 121.223 -0.087 0.000 2.399 327 L HA 0.400 4.752 4.340 0.020 0.000 0.265 327 L C -0.634 176.205 176.870 -0.052 0.000 1.089 327 L CA -0.786 54.050 54.840 -0.008 0.000 0.802 327 L CB 0.771 42.837 42.059 0.011 0.000 1.180 327 L HN 0.372 nan 8.230 nan 0.000 0.454 328 Y N -0.193 120.128 120.300 0.035 0.000 2.320 328 Y HA 0.197 4.760 4.550 0.021 0.000 0.324 328 Y C 0.871 176.814 175.900 0.072 0.000 1.190 328 Y CA -0.301 57.831 58.100 0.054 0.000 1.215 328 Y CB 1.713 40.205 38.460 0.054 0.000 1.221 328 Y HN 0.595 nan 8.280 nan 0.000 0.486 329 S N 0.465 116.288 115.700 0.205 0.000 2.645 329 S HA 0.201 4.683 4.470 0.020 0.000 0.266 329 S C 0.235 174.965 174.600 0.217 0.000 1.258 329 S CA -0.820 57.492 58.200 0.187 0.000 0.990 329 S CB 0.796 64.098 63.200 0.171 0.000 0.967 329 S HN 0.745 nan 8.310 nan 0.000 0.556 330 E N -0.095 120.210 120.200 0.175 0.000 2.320 330 E HA 0.075 4.437 4.350 0.020 0.000 0.189 330 E C -0.735 175.960 176.600 0.158 0.000 1.100 330 E CA -0.235 56.248 56.400 0.139 0.000 1.009 330 E CB -0.178 29.580 29.700 0.097 0.000 1.145 330 E HN 0.659 nan 8.360 nan 0.000 0.454 331 Y N 1.980 122.334 120.300 0.091 0.000 2.721 331 Y HA -0.095 4.467 4.550 0.020 0.000 0.329 331 Y C 0.082 175.996 175.900 0.024 0.000 1.211 331 Y CA -0.131 58.017 58.100 0.079 0.000 1.512 331 Y CB 0.419 38.948 38.460 0.116 0.000 1.249 331 Y HN -0.082 nan 8.280 nan 0.000 0.549 332 D N 9.204 129.264 120.400 -0.567 0.000 2.454 332 D HA 0.239 4.891 4.640 0.020 0.000 0.225 332 D C -2.024 173.732 176.300 -0.907 0.000 1.081 332 D CA -2.620 51.026 54.000 -0.589 0.000 0.864 332 D CB 1.367 41.997 40.800 -0.282 0.000 1.040 332 D HN 0.373 nan 8.370 nan 0.000 0.517 333 P HA -0.036 nan 4.420 nan 0.000 0.242 333 P C 0.968 178.081 177.300 -0.311 0.000 1.197 333 P CA 0.502 63.217 63.100 -0.643 0.000 0.765 333 P CB -0.058 31.441 31.700 -0.335 0.000 0.936 334 T N -3.872 110.518 114.554 -0.272 0.000 3.055 334 T HA 0.150 4.512 4.350 0.020 0.000 0.265 334 T C 1.045 175.659 174.700 -0.144 0.000 1.111 334 T CA 0.296 62.298 62.100 -0.163 0.000 1.118 334 T CB -0.558 68.233 68.868 -0.128 0.000 0.909 334 T HN 0.141 nan 8.240 nan 0.000 0.501 335 R N 1.589 121.977 120.500 -0.188 0.000 2.744 335 R HA 0.788 5.140 4.340 0.020 0.000 0.279 335 R C -3.133 173.057 176.300 -0.183 0.000 0.977 335 R CA -2.141 53.872 56.100 -0.146 0.000 0.906 335 R CB -0.501 29.728 30.300 -0.118 0.000 1.197 335 R HN 0.344 nan 8.270 nan 0.000 0.463 336 P HA 0.316 nan 4.420 nan 0.000 0.272 336 P C -0.726 176.521 177.300 -0.088 0.000 1.230 336 P CA -0.366 62.673 63.100 -0.102 0.000 0.788 336 P CB 0.301 31.994 31.700 -0.011 0.000 0.949 337 F N 0.428 120.420 119.950 0.070 0.000 2.459 337 F HA 0.173 4.714 4.527 0.022 0.000 0.346 337 F C 1.650 177.470 175.800 0.033 0.000 1.128 337 F CA 0.451 58.487 58.000 0.060 0.000 1.268 337 F CB 0.648 39.676 39.000 0.047 0.000 1.161 337 F HN 0.322 nan 8.300 nan 0.000 0.583 338 S N 0.622 116.476 115.700 0.257 0.000 2.715 338 S HA 0.283 4.765 4.470 0.020 0.000 0.307 338 S C 0.731 175.401 174.600 0.117 0.000 1.119 338 S CA -0.771 57.516 58.200 0.144 0.000 0.937 338 S CB 1.641 64.896 63.200 0.092 0.000 1.150 338 S HN 0.767 nan 8.310 nan 0.000 0.521 339 E N 0.703 120.942 120.200 0.066 0.000 2.070 339 E HA -0.217 4.145 4.350 0.020 0.000 0.197 339 E C 2.022 178.649 176.600 0.045 0.000 1.004 339 E CA 1.618 58.043 56.400 0.041 0.000 0.805 339 E CB -0.598 29.122 29.700 0.032 0.000 0.744 339 E HN 0.775 nan 8.360 nan 0.000 0.451 340 A N 0.654 123.504 122.820 0.049 0.000 1.898 340 A HA -0.181 4.151 4.320 0.020 0.000 0.216 340 A C 2.355 179.977 177.584 0.064 0.000 1.181 340 A CA 2.068 54.132 52.037 0.044 0.000 0.620 340 A CB -0.706 18.315 19.000 0.035 0.000 0.819 340 A HN 0.472 nan 8.150 nan 0.000 0.442 341 S N -0.904 114.857 115.700 0.101 0.000 2.395 341 S HA -0.108 4.373 4.470 0.020 0.000 0.225 341 S C 2.090 176.797 174.600 0.178 0.000 1.027 341 S CA 1.392 59.677 58.200 0.142 0.000 0.965 341 S CB -0.505 62.798 63.200 0.172 0.000 0.812 341 S HN 0.524 nan 8.310 nan 0.000 0.482 342 M N 0.400 120.093 119.600 0.156 0.000 2.099 342 M HA -0.012 4.480 4.480 0.020 0.000 0.262 342 M C 2.110 178.387 176.300 -0.038 0.000 1.067 342 M CA 1.519 56.823 55.300 0.007 0.000 1.124 342 M CB -0.225 32.244 32.600 -0.219 0.000 1.353 342 M HN 0.245 nan 8.290 nan 0.000 0.410 343 M N 0.081 119.678 119.600 -0.006 0.000 2.149 343 M HA -0.096 4.396 4.480 0.020 0.000 0.261 343 M C 2.271 178.582 176.300 0.018 0.000 1.064 343 M CA 1.757 57.061 55.300 0.007 0.000 1.102 343 M CB -2.037 30.582 32.600 0.032 0.000 1.369 343 M HN 0.483 nan 8.290 nan 0.000 0.408 344 G N 0.176 108.999 108.800 0.037 0.000 2.446 344 G HA2 -0.195 3.777 3.960 0.020 0.000 0.217 344 G HA3 -0.195 3.777 3.960 0.020 0.000 0.217 344 G C 1.679 176.609 174.900 0.050 0.000 1.168 344 G CA 0.640 45.768 45.100 0.046 0.000 0.771 344 G HN 0.422 nan 8.290 nan 0.000 0.551 345 L N -0.153 121.105 121.223 0.059 0.000 2.046 345 L HA -0.022 4.330 4.340 0.020 0.000 0.208 345 L C 2.942 179.815 176.870 0.006 0.000 1.077 345 L CA 0.673 55.548 54.840 0.059 0.000 0.747 345 L CB -0.430 41.683 42.059 0.091 0.000 0.896 345 L HN 0.199 nan 8.230 nan 0.000 0.432 346 L N -0.589 120.599 121.223 -0.059 0.000 2.093 346 L HA -0.154 4.198 4.340 0.020 0.000 0.208 346 L C 2.835 179.721 176.870 0.028 0.000 1.085 346 L CA 1.762 56.555 54.840 -0.077 0.000 0.755 346 L CB -0.980 40.979 42.059 -0.166 0.000 0.904 346 L HN 0.452 nan 8.230 nan 0.000 0.435 347 T N -3.490 111.089 114.554 0.042 0.000 2.857 347 T HA -0.169 4.193 4.350 0.020 0.000 0.266 347 T C 1.767 176.504 174.700 0.061 0.000 1.048 347 T CA 1.126 63.267 62.100 0.067 0.000 1.139 347 T CB -0.490 68.413 68.868 0.058 0.000 0.874 347 T HN 0.283 nan 8.240 nan 0.000 0.455 348 N N 1.104 119.837 118.700 0.055 0.000 2.069 348 N HA -0.119 4.633 4.740 0.020 0.000 0.191 348 N C 1.977 177.532 175.510 0.074 0.000 1.031 348 N CA 1.430 54.516 53.050 0.060 0.000 0.852 348 N CB -0.371 38.153 38.487 0.063 0.000 1.018 348 N HN 0.325 nan 8.380 nan 0.000 0.423 349 L N 1.536 122.807 121.223 0.080 0.000 2.017 349 L HA -0.042 4.309 4.340 0.020 0.000 0.208 349 L C 2.480 179.415 176.870 0.108 0.000 1.073 349 L CA 1.977 56.874 54.840 0.094 0.000 0.745 349 L CB -1.127 40.987 42.059 0.091 0.000 0.894 349 L HN 0.227 nan 8.230 nan 0.000 0.432 350 A N -0.849 122.042 122.820 0.118 0.000 1.902 350 A HA -0.300 4.032 4.320 0.020 0.000 0.217 350 A C 2.086 179.735 177.584 0.108 0.000 1.181 350 A CA 1.913 54.041 52.037 0.152 0.000 0.623 350 A CB -1.081 18.048 19.000 0.216 0.000 0.818 350 A HN 0.600 nan 8.150 nan 0.000 0.443 351 D N -0.929 119.512 120.400 0.068 0.000 2.104 351 D HA -0.186 4.466 4.640 0.020 0.000 0.194 351 D C 2.178 178.515 176.300 0.061 0.000 0.994 351 D CA 1.652 55.672 54.000 0.032 0.000 0.830 351 D CB -0.083 40.732 40.800 0.024 0.000 0.959 351 D HN 0.426 nan 8.370 nan 0.000 0.452 352 R N -0.135 120.421 120.500 0.094 0.000 2.090 352 R HA -0.033 4.319 4.340 0.020 0.000 0.228 352 R C 2.371 178.799 176.300 0.213 0.000 1.110 352 R CA 1.212 57.394 56.100 0.136 0.000 0.973 352 R CB -0.113 30.276 30.300 0.148 0.000 0.869 352 R HN 0.384 nan 8.270 nan 0.000 0.440 353 E N 0.657 120.964 120.200 0.179 0.000 2.153 353 E HA -0.187 4.175 4.350 0.020 0.000 0.194 353 E C 1.982 178.695 176.600 0.187 0.000 0.988 353 E CA 0.887 57.401 56.400 0.190 0.000 0.811 353 E CB -0.077 29.701 29.700 0.131 0.000 0.746 353 E HN 0.306 nan 8.360 nan 0.000 0.466 354 L N 0.567 121.870 121.223 0.135 0.000 2.083 354 L HA -0.190 4.162 4.340 0.020 0.000 0.209 354 L C 2.421 179.345 176.870 0.091 0.000 1.083 354 L CA 0.721 55.622 54.840 0.103 0.000 0.752 354 L CB -0.333 41.733 42.059 0.011 0.000 0.899 354 L HN 0.057 nan 8.230 nan 0.000 0.433 355 V N -1.102 118.848 119.914 0.060 0.000 2.343 355 V HA -0.305 3.827 4.120 0.020 0.000 0.247 355 V C 2.426 178.501 176.094 -0.033 0.000 1.051 355 V CA 1.649 63.939 62.300 -0.016 0.000 1.036 355 V CB -0.874 30.892 31.823 -0.095 0.000 0.654 355 V HN 0.479 nan 8.190 nan 0.000 0.451 356 H N -0.924 118.196 119.070 0.083 0.000 2.423 356 H HA -0.066 4.502 4.556 0.019 0.000 0.297 356 H C 2.235 177.651 175.328 0.145 0.000 1.075 356 H CA 1.882 57.991 56.048 0.101 0.000 1.342 356 H CB -0.029 29.782 29.762 0.081 0.000 1.395 356 H HN 0.395 nan 8.280 nan 0.000 0.530 357 M N 0.598 120.348 119.600 0.250 0.000 2.132 357 M HA -0.123 4.369 4.480 0.020 0.000 0.263 357 M C 2.028 178.514 176.300 0.309 0.000 1.065 357 M CA 1.336 56.804 55.300 0.279 0.000 1.122 357 M CB -0.065 32.664 32.600 0.215 0.000 1.365 357 M HN 0.094 nan 8.290 nan 0.000 0.411 358 I N 0.747 121.428 120.570 0.184 0.000 2.208 358 I HA -0.354 3.827 4.170 0.020 0.000 0.245 358 I C 2.032 178.209 176.117 0.099 0.000 1.097 358 I CA 1.218 62.593 61.300 0.126 0.000 1.363 358 I CB -0.697 37.359 38.000 0.093 0.000 1.051 358 I HN 0.417 nan 8.210 nan 0.000 0.413 359 N N -0.190 118.581 118.700 0.117 0.000 2.216 359 N HA -0.213 4.538 4.740 0.020 0.000 0.183 359 N C 1.616 177.197 175.510 0.119 0.000 1.017 359 N CA 1.279 54.389 53.050 0.099 0.000 0.861 359 N CB -0.299 38.239 38.487 0.085 0.000 0.986 359 N HN 0.494 nan 8.380 nan 0.000 0.428 360 W N 2.496 123.794 121.300 -0.003 0.000 2.335 360 W HA -0.129 4.542 4.660 0.018 0.000 0.311 360 W C 2.360 178.805 176.519 -0.124 0.000 1.213 360 W CA 2.187 59.511 57.345 -0.036 0.000 1.274 360 W CB -0.421 29.026 29.460 -0.021 0.000 1.148 360 W HN 0.030 nan 8.180 nan 0.000 0.498 361 A N 0.786 123.360 122.820 -0.410 0.000 1.902 361 A HA -0.232 4.100 4.320 0.020 0.000 0.217 361 A C 1.925 179.018 177.584 -0.819 0.000 1.181 361 A CA 2.098 53.483 52.037 -1.087 0.000 0.623 361 A CB -0.833 17.545 19.000 -1.037 0.000 0.818 361 A HN 0.413 nan 8.150 nan 0.000 0.443 362 K N -0.667 119.560 120.400 -0.288 0.000 2.281 362 K HA -0.114 4.218 4.320 0.020 0.000 0.203 362 K C 1.859 178.416 176.600 -0.071 0.000 1.046 362 K CA 1.359 57.644 56.287 -0.002 0.000 0.938 362 K CB -0.125 32.406 32.500 0.052 0.000 0.737 362 K HN 0.420 nan 8.250 nan 0.000 0.458 363 R N 0.261 120.635 120.500 -0.210 0.000 2.312 363 R HA 0.102 4.453 4.340 0.020 0.000 0.205 363 R C -0.125 176.016 176.300 -0.266 0.000 0.904 363 R CA -0.086 55.908 56.100 -0.177 0.000 1.052 363 R CB 0.542 30.774 30.300 -0.113 0.000 1.014 363 R HN -0.092 nan 8.270 nan 0.000 0.503 364 V N 4.322 123.958 119.914 -0.464 0.000 2.446 364 V HA 0.082 4.214 4.120 0.020 0.000 0.276 364 V C -2.065 173.933 176.094 -0.160 0.000 1.030 364 V CA -1.523 60.526 62.300 -0.417 0.000 1.033 364 V CB 0.710 32.127 31.823 -0.676 0.000 0.993 364 V HN -0.013 nan 8.190 nan 0.000 0.477 365 P HA 0.183 nan 4.420 nan 0.000 0.264 365 P C 1.032 178.332 177.300 -0.001 0.000 1.183 365 P CA 1.435 64.515 63.100 -0.034 0.000 0.763 365 P CB 0.571 32.249 31.700 -0.037 0.000 0.807 366 G N 2.337 111.178 108.800 0.068 0.000 2.299 366 G HA2 -0.379 3.593 3.960 0.020 0.000 0.237 366 G HA3 -0.379 3.593 3.960 0.020 0.000 0.237 366 G C 0.888 175.914 174.900 0.209 0.000 1.027 366 G CA 0.222 45.414 45.100 0.154 0.000 0.619 366 G HN 0.498 nan 8.290 nan 0.000 0.513 367 F N 2.292 122.229 119.950 -0.023 0.000 2.186 367 F HA 0.068 4.606 4.527 0.018 0.000 0.299 367 F C 2.671 178.472 175.800 0.003 0.000 1.090 367 F CA 2.626 60.610 58.000 -0.026 0.000 1.307 367 F CB -0.038 38.890 39.000 -0.120 0.000 1.019 367 F HN 0.421 nan 8.300 nan 0.000 0.489 368 V N -2.806 117.173 119.914 0.108 0.000 3.217 368 V HA -0.113 4.019 4.120 0.020 0.000 0.264 368 V C 1.514 177.570 176.094 -0.063 0.000 1.135 368 V CA 1.577 63.881 62.300 0.005 0.000 1.142 368 V CB -0.889 30.963 31.823 0.048 0.000 0.754 368 V HN 0.166 nan 8.190 nan 0.000 0.484 369 D N 1.107 121.483 120.400 -0.040 0.000 2.264 369 D HA 0.084 4.735 4.640 0.020 0.000 0.208 369 D C 0.988 177.199 176.300 -0.148 0.000 0.966 369 D CA 0.648 54.586 54.000 -0.105 0.000 0.864 369 D CB -0.080 40.623 40.800 -0.161 0.000 0.933 369 D HN 0.449 nan 8.370 nan 0.000 0.499 370 L N 1.135 122.267 121.223 -0.151 0.000 2.453 370 L HA 0.121 4.473 4.340 0.020 0.000 0.261 370 L C 1.309 178.065 176.870 -0.190 0.000 1.179 370 L CA -0.530 54.213 54.840 -0.162 0.000 0.813 370 L CB 0.485 42.417 42.059 -0.212 0.000 1.110 370 L HN -0.038 nan 8.230 nan 0.000 0.466 371 T N -1.238 113.213 114.554 -0.171 0.000 2.855 371 T HA 0.111 4.473 4.350 0.020 0.000 0.314 371 T C 1.303 175.891 174.700 -0.186 0.000 1.077 371 T CA -0.477 61.517 62.100 -0.177 0.000 1.095 371 T CB 0.607 69.374 68.868 -0.169 0.000 0.987 371 T HN 0.485 nan 8.240 nan 0.000 0.546 372 L N 0.871 121.976 121.223 -0.198 0.000 2.079 372 L HA -0.152 4.199 4.340 0.020 0.000 0.210 372 L C 2.812 179.641 176.870 -0.068 0.000 1.081 372 L CA 1.801 56.549 54.840 -0.153 0.000 0.752 372 L CB -0.731 41.223 42.059 -0.175 0.000 0.896 372 L HN 0.873 nan 8.230 nan 0.000 0.433 373 H N -0.885 118.133 119.070 -0.088 0.000 2.353 373 H HA -0.169 4.399 4.556 0.021 0.000 0.300 373 H C 1.807 177.083 175.328 -0.087 0.000 1.090 373 H CA 1.084 57.084 56.048 -0.082 0.000 1.327 373 H CB 0.215 29.910 29.762 -0.112 0.000 1.383 373 H HN 0.337 nan 8.280 nan 0.000 0.508 374 D N 0.342 120.714 120.400 -0.046 0.000 2.149 374 D HA -0.110 4.541 4.640 0.020 0.000 0.201 374 D C 2.126 178.455 176.300 0.047 0.000 0.972 374 D CA 0.761 54.700 54.000 -0.103 0.000 0.835 374 D CB -0.189 40.444 40.800 -0.278 0.000 0.966 374 D HN 0.469 nan 8.370 nan 0.000 0.476 375 Q N 0.360 120.094 119.800 -0.109 0.000 2.061 375 Q HA -0.123 4.229 4.340 0.020 0.000 0.204 375 Q C 2.379 178.496 176.000 0.196 0.000 0.984 375 Q CA 1.040 56.754 55.803 -0.148 0.000 0.846 375 Q CB -0.114 28.453 28.738 -0.284 0.000 0.902 375 Q HN 0.141 nan 8.270 nan 0.000 0.421 376 V N 0.368 120.379 119.914 0.161 0.000 2.287 376 V HA -0.316 3.816 4.120 0.020 0.000 0.248 376 V C 2.191 178.420 176.094 0.224 0.000 1.053 376 V CA 2.396 64.811 62.300 0.191 0.000 1.027 376 V CB -0.714 31.208 31.823 0.164 0.000 0.646 376 V HN 0.456 nan 8.190 nan 0.000 0.447 377 H N -0.072 119.079 119.070 0.135 0.000 2.319 377 H HA -0.141 4.425 4.556 0.018 0.000 0.299 377 H C 2.039 177.498 175.328 0.220 0.000 1.092 377 H CA 2.084 58.222 56.048 0.149 0.000 1.302 377 H CB -0.311 29.525 29.762 0.123 0.000 1.373 377 H HN 0.327 nan 8.280 nan 0.000 0.497 378 L N -0.417 120.920 121.223 0.189 0.000 2.046 378 L HA -0.172 4.180 4.340 0.020 0.000 0.208 378 L C 2.587 179.573 176.870 0.192 0.000 1.077 378 L CA 1.141 56.081 54.840 0.167 0.000 0.747 378 L CB -0.405 41.869 42.059 0.358 0.000 0.896 378 L HN 0.316 nan 8.230 nan 0.000 0.432 379 L N -0.670 120.720 121.223 0.278 0.000 2.072 379 L HA -0.170 4.182 4.340 0.020 0.000 0.205 379 L C 2.533 179.601 176.870 0.330 0.000 1.079 379 L CA 1.083 56.097 54.840 0.291 0.000 0.752 379 L CB -0.363 41.868 42.059 0.286 0.000 0.906 379 L HN 0.243 nan 8.230 nan 0.000 0.436 380 E N -0.732 119.623 120.200 0.258 0.000 2.085 380 E HA -0.257 4.105 4.350 0.020 0.000 0.194 380 E C 2.292 179.132 176.600 0.399 0.000 0.994 380 E CA 1.658 58.251 56.400 0.321 0.000 0.801 380 E CB -0.168 29.633 29.700 0.168 0.000 0.743 380 E HN 0.554 nan 8.360 nan 0.000 0.453 381 C N 0.087 119.461 119.300 0.124 0.000 2.466 381 C HA 0.014 4.486 4.460 0.020 0.000 0.278 381 C C 2.651 177.763 174.990 0.204 0.000 1.288 381 C CA 0.884 59.943 59.018 0.069 0.000 1.722 381 C CB -0.557 27.106 27.740 -0.128 0.000 2.017 381 C HN 0.480 nan 8.230 nan 0.000 0.488 382 A N 0.678 123.605 122.820 0.180 0.000 2.267 382 A HA 0.063 4.395 4.320 0.020 0.000 0.213 382 A C 1.892 179.537 177.584 0.102 0.000 1.192 382 A CA 0.278 52.386 52.037 0.118 0.000 0.851 382 A CB -0.653 18.427 19.000 0.134 0.000 0.881 382 A HN 0.854 nan 8.150 nan 0.000 0.494 383 W N -0.518 120.851 121.300 0.114 0.000 2.318 383 W HA -0.218 4.456 4.660 0.024 0.000 0.313 383 W C 1.183 177.729 176.519 0.045 0.000 1.221 383 W CA 1.330 58.726 57.345 0.086 0.000 1.266 383 W CB -1.158 28.358 29.460 0.094 0.000 1.150 383 W HN 0.292 nan 8.180 nan 0.000 0.496 384 L N 1.769 122.433 121.223 -0.931 0.000 2.109 384 L HA -0.059 4.293 4.340 0.020 0.000 0.207 384 L C 2.619 179.265 176.870 -0.373 0.000 1.086 384 L CA 1.987 56.297 54.840 -0.883 0.000 0.760 384 L CB -0.924 40.310 42.059 -1.376 0.000 0.910 384 L HN -0.024 nan 8.230 nan 0.000 0.437 385 E N -0.391 119.645 120.200 -0.273 0.000 2.085 385 E HA -0.248 4.114 4.350 0.020 0.000 0.194 385 E C 2.243 178.805 176.600 -0.063 0.000 0.994 385 E CA 1.747 58.072 56.400 -0.125 0.000 0.801 385 E CB -0.216 29.447 29.700 -0.062 0.000 0.743 385 E HN 0.541 nan 8.360 nan 0.000 0.453 386 I N 0.969 121.514 120.570 -0.041 0.000 2.252 386 I HA -0.276 3.906 4.170 0.020 0.000 0.245 386 I C 2.345 178.436 176.117 -0.044 0.000 1.102 386 I CA 0.932 62.205 61.300 -0.045 0.000 1.385 386 I CB -0.196 37.790 38.000 -0.024 0.000 1.064 386 I HN 0.113 nan 8.210 nan 0.000 0.414 387 L N -0.336 120.882 121.223 -0.009 0.000 2.046 387 L HA -0.236 4.116 4.340 0.020 0.000 0.208 387 L C 2.641 179.499 176.870 -0.020 0.000 1.077 387 L CA 1.495 56.343 54.840 0.013 0.000 0.747 387 L CB -0.444 41.661 42.059 0.077 0.000 0.896 387 L HN 0.293 nan 8.230 nan 0.000 0.432 388 M N -0.732 118.833 119.600 -0.058 0.000 2.132 388 M HA -0.224 4.268 4.480 0.020 0.000 0.263 388 M C 2.382 178.654 176.300 -0.047 0.000 1.065 388 M CA 1.717 56.966 55.300 -0.084 0.000 1.122 388 M CB -0.228 32.306 32.600 -0.109 0.000 1.365 388 M HN 0.219 nan 8.290 nan 0.000 0.411 389 I N 0.122 120.711 120.570 0.031 0.000 2.286 389 I HA -0.198 3.983 4.170 0.020 0.000 0.248 389 I C 2.190 178.489 176.117 0.303 0.000 1.115 389 I CA 1.482 62.887 61.300 0.176 0.000 1.392 389 I CB -0.342 37.805 38.000 0.244 0.000 1.065 389 I HN 0.295 nan 8.210 nan 0.000 0.418 390 G N 0.910 109.843 108.800 0.222 0.000 2.421 390 G HA2 -0.295 3.677 3.960 0.020 0.000 0.216 390 G HA3 -0.295 3.677 3.960 0.020 0.000 0.216 390 G C 1.550 176.490 174.900 0.066 0.000 1.171 390 G CA 0.811 46.052 45.100 0.236 0.000 0.775 390 G HN 0.383 nan 8.290 nan 0.000 0.543 391 L N 0.957 122.147 121.223 -0.054 0.000 2.013 391 L HA -0.085 4.267 4.340 0.020 0.000 0.212 391 L C 2.916 179.634 176.870 -0.253 0.000 1.073 391 L CA 1.640 56.350 54.840 -0.216 0.000 0.753 391 L CB -0.658 41.204 42.059 -0.328 0.000 0.890 391 L HN 0.094 nan 8.230 nan 0.000 0.432 392 V N -0.809 118.977 119.914 -0.214 0.000 2.295 392 V HA -0.328 3.804 4.120 0.020 0.000 0.246 392 V C 2.207 178.201 176.094 -0.168 0.000 1.049 392 V CA 2.183 64.302 62.300 -0.301 0.000 1.024 392 V CB -1.062 30.464 31.823 -0.495 0.000 0.648 392 V HN 0.769 nan 8.190 nan 0.000 0.447 393 W N 1.447 122.631 121.300 -0.194 0.000 2.335 393 W HA -0.216 4.455 4.660 0.018 0.000 0.311 393 W C 2.564 178.929 176.519 -0.256 0.000 1.213 393 W CA 1.804 59.003 57.345 -0.243 0.000 1.274 393 W CB -0.232 28.718 29.460 -0.850 0.000 1.148 393 W HN 0.182 nan 8.180 nan 0.000 0.498 394 R N 0.084 120.371 120.500 -0.355 0.000 2.148 394 R HA -0.086 4.266 4.340 0.020 0.000 0.227 394 R C 2.127 178.244 176.300 -0.304 0.000 1.103 394 R CA 1.580 57.447 56.100 -0.390 0.000 0.983 394 R CB -0.476 29.683 30.300 -0.235 0.000 0.874 394 R HN 0.038 nan 8.270 nan 0.000 0.451 395 S N 0.450 115.984 115.700 -0.276 0.000 2.575 395 S HA 0.111 4.593 4.470 0.020 0.000 0.215 395 S C 1.647 176.163 174.600 -0.140 0.000 0.966 395 S CA 0.090 58.179 58.200 -0.184 0.000 0.911 395 S CB 0.161 63.198 63.200 -0.273 0.000 0.780 395 S HN 0.219 nan 8.310 nan 0.000 0.514 396 M N 1.213 120.669 119.600 -0.240 0.000 2.106 396 M HA -0.115 4.377 4.480 0.020 0.000 0.259 396 M C 1.061 177.237 176.300 -0.206 0.000 1.068 396 M CA 1.368 56.540 55.300 -0.213 0.000 1.100 396 M CB -0.279 32.137 32.600 -0.307 0.000 1.351 396 M HN 0.121 nan 8.290 nan 0.000 0.404 397 E N -0.465 119.569 120.200 -0.276 0.000 2.368 397 E HA 0.056 4.418 4.350 0.020 0.000 0.188 397 E C -0.458 175.814 176.600 -0.546 0.000 1.061 397 E CA 0.398 56.581 56.400 -0.362 0.000 0.933 397 E CB -0.442 29.020 29.700 -0.396 0.000 1.091 397 E HN 0.550 nan 8.360 nan 0.000 0.458 398 H N -0.137 118.844 119.070 -0.148 0.000 2.379 398 H HA 0.244 4.812 4.556 0.020 0.000 0.229 398 H C -2.420 172.853 175.328 -0.092 0.000 1.423 398 H CA -1.957 54.024 56.048 -0.113 0.000 1.375 398 H CB 0.438 30.127 29.762 -0.123 0.000 1.592 398 H HN -0.048 nan 8.280 nan 0.000 0.507 399 P HA -0.002 nan 4.420 nan 0.000 0.261 399 P C 1.230 178.536 177.300 0.010 0.000 1.173 399 P CA 1.423 64.512 63.100 -0.019 0.000 0.760 399 P CB 0.716 32.396 31.700 -0.033 0.000 0.783 400 G N 1.800 110.608 108.800 0.013 0.000 2.205 400 G HA2 -0.248 3.724 3.960 0.020 0.000 0.261 400 G HA3 -0.248 3.724 3.960 0.020 0.000 0.261 400 G C 0.003 174.952 174.900 0.081 0.000 0.980 400 G CA 0.117 45.239 45.100 0.037 0.000 0.632 400 G HN 0.576 nan 8.290 nan 0.000 0.533 401 K N -0.712 119.727 120.400 0.065 0.000 2.443 401 K HA 0.769 5.101 4.320 0.020 0.000 0.251 401 K C -0.725 175.838 176.600 -0.062 0.000 0.972 401 K CA -0.958 55.373 56.287 0.074 0.000 0.833 401 K CB 2.116 34.637 32.500 0.036 0.000 1.317 401 K HN 0.069 nan 8.250 nan 0.000 0.441 402 L N 2.567 123.700 121.223 -0.150 0.000 2.319 402 L HA 0.416 4.767 4.340 0.020 0.000 0.281 402 L C -0.569 176.020 176.870 -0.468 0.000 1.005 402 L CA -0.737 53.795 54.840 -0.513 0.000 0.828 402 L CB 1.379 42.809 42.059 -1.048 0.000 1.227 402 L HN 0.431 nan 8.230 nan 0.000 0.415 403 L N 3.292 124.229 121.223 -0.477 0.000 2.387 403 L HA 0.203 4.555 4.340 0.020 0.000 0.267 403 L C 0.565 177.227 176.870 -0.348 0.000 1.197 403 L CA 0.000 54.607 54.840 -0.389 0.000 1.070 403 L CB -0.068 41.727 42.059 -0.441 0.000 1.349 403 L HN 0.524 nan 8.230 nan 0.000 0.422 404 F N 2.710 122.536 119.950 -0.207 0.000 2.171 404 F HA 0.040 4.578 4.527 0.018 0.000 0.300 404 F C 1.452 177.160 175.800 -0.154 0.000 1.090 404 F CA 1.064 58.964 58.000 -0.166 0.000 1.293 404 F CB -0.099 38.818 39.000 -0.138 0.000 1.013 404 F HN 0.528 nan 8.300 nan 0.000 0.486 405 A N -1.745 121.071 122.820 -0.007 0.000 2.599 405 A HA 0.514 4.846 4.320 0.020 0.000 0.290 405 A C -2.125 175.328 177.584 -0.218 0.000 1.101 405 A CA -1.035 50.918 52.037 -0.140 0.000 0.674 405 A CB 0.305 19.247 19.000 -0.096 0.000 1.277 405 A HN -0.170 nan 8.150 nan 0.000 0.419 406 P HA -0.100 nan 4.420 nan 0.000 0.218 406 P C 0.651 177.883 177.300 -0.114 0.000 1.149 406 P CA 1.702 64.621 63.100 -0.301 0.000 0.817 406 P CB 0.026 31.447 31.700 -0.465 0.000 0.785 407 N N -0.823 117.852 118.700 -0.043 0.000 2.276 407 N HA 0.091 4.843 4.740 0.020 0.000 0.212 407 N C -0.190 175.362 175.510 0.070 0.000 1.127 407 N CA -0.017 53.121 53.050 0.147 0.000 0.834 407 N CB -0.252 38.452 38.487 0.362 0.000 1.014 407 N HN 0.060 nan 8.380 nan 0.000 0.491 408 L N 0.684 121.896 121.223 -0.018 0.000 2.457 408 L HA 0.435 4.787 4.340 0.020 0.000 0.259 408 L C -1.762 175.115 176.870 0.012 0.000 1.377 408 L CA -0.630 54.182 54.840 -0.046 0.000 0.887 408 L CB 1.068 43.130 42.059 0.006 0.000 1.085 408 L HN 0.081 nan 8.230 nan 0.000 0.509 409 L N 3.610 124.811 121.223 -0.036 0.000 2.295 409 L HA 0.650 5.002 4.340 0.020 0.000 0.281 409 L C -1.370 175.518 176.870 0.029 0.000 1.018 409 L CA -0.033 54.776 54.840 -0.051 0.000 0.841 409 L CB 0.982 42.952 42.059 -0.148 0.000 1.218 409 L HN 0.353 nan 8.230 nan 0.000 0.424 410 L N 3.607 124.921 121.223 0.151 0.000 2.334 410 L HA 0.598 4.950 4.340 0.020 0.000 0.273 410 L C -0.487 176.594 176.870 0.353 0.000 1.013 410 L CA -1.005 53.974 54.840 0.232 0.000 0.816 410 L CB 1.914 44.172 42.059 0.332 0.000 1.278 410 L HN 0.603 nan 8.230 nan 0.000 0.431 411 D N -0.137 120.346 120.400 0.138 0.000 2.487 411 D HA 0.231 4.883 4.640 0.020 0.000 0.262 411 D C 0.915 176.876 176.300 -0.566 0.000 1.130 411 D CA -0.868 53.135 54.000 0.005 0.000 1.038 411 D CB 0.697 41.474 40.800 -0.037 0.000 1.142 411 D HN 0.527 nan 8.370 nan 0.000 0.575 412 R N 0.024 120.119 120.500 -0.674 0.000 2.120 412 R HA -0.121 4.231 4.340 0.020 0.000 0.234 412 R C 0.793 176.714 176.300 -0.632 0.000 1.123 412 R CA 0.872 56.356 56.100 -1.026 0.000 0.975 412 R CB -0.652 29.363 30.300 -0.475 0.000 0.866 412 R HN 0.260 nan 8.270 nan 0.000 0.446 413 N N 1.253 119.737 118.700 -0.360 0.000 2.223 413 N HA -0.151 4.601 4.740 0.020 0.000 0.185 413 N C 1.667 177.045 175.510 -0.221 0.000 1.016 413 N CA 1.478 54.393 53.050 -0.226 0.000 0.863 413 N CB -0.147 38.262 38.487 -0.131 0.000 0.983 413 N HN 0.512 nan 8.380 nan 0.000 0.429 414 Q N -0.339 119.306 119.800 -0.258 0.000 2.172 414 Q HA 0.057 4.409 4.340 0.020 0.000 0.200 414 Q C 2.106 177.932 176.000 -0.289 0.000 0.964 414 Q CA 1.068 56.734 55.803 -0.228 0.000 0.855 414 Q CB -0.199 28.427 28.738 -0.186 0.000 0.918 414 Q HN 0.374 nan 8.270 nan 0.000 0.444 415 G N 1.206 109.749 108.800 -0.428 0.000 2.462 415 G HA2 -0.272 3.700 3.960 0.020 0.000 0.220 415 G HA3 -0.272 3.700 3.960 0.020 0.000 0.220 415 G C 1.271 176.057 174.900 -0.191 0.000 1.121 415 G CA 0.681 45.601 45.100 -0.300 0.000 0.758 415 G HN 0.185 nan 8.290 nan 0.000 0.559 416 K N -0.390 119.888 120.400 -0.203 0.000 2.362 416 K HA 0.015 4.347 4.320 0.020 0.000 0.200 416 K C 2.325 178.880 176.600 -0.074 0.000 1.046 416 K CA 0.544 56.760 56.287 -0.117 0.000 0.952 416 K CB -0.317 32.119 32.500 -0.107 0.000 0.753 416 K HN 0.336 nan 8.250 nan 0.000 0.466 417 C N 0.198 119.444 119.300 -0.091 0.000 2.410 417 C HA -0.048 4.424 4.460 0.020 0.000 0.281 417 C C 0.954 175.928 174.990 -0.026 0.000 1.318 417 C CA 0.047 59.033 59.018 -0.053 0.000 1.776 417 C CB -0.464 27.225 27.740 -0.086 0.000 1.942 417 C HN 0.061 nan 8.230 nan 0.000 0.508 418 V N 1.439 121.336 119.914 -0.028 0.000 2.394 418 V HA 0.209 4.341 4.120 0.020 0.000 0.282 418 V C 0.093 176.230 176.094 0.071 0.000 1.031 418 V CA -0.500 61.819 62.300 0.033 0.000 0.881 418 V CB 1.321 33.173 31.823 0.050 0.000 0.982 418 V HN 0.399 nan 8.190 nan 0.000 0.451 419 E N 3.740 123.997 120.200 0.095 0.000 2.480 419 E HA 0.272 4.634 4.350 0.020 0.000 0.258 419 E C 1.289 178.002 176.600 0.189 0.000 0.984 419 E CA 0.964 57.423 56.400 0.098 0.000 0.930 419 E CB 0.252 29.992 29.700 0.067 0.000 0.936 419 E HN 1.060 nan 8.360 nan 0.000 0.466 420 G N 4.135 113.003 108.800 0.113 0.000 2.184 420 G HA2 -0.378 3.593 3.960 0.020 0.000 0.264 420 G HA3 -0.378 3.593 3.960 0.020 0.000 0.264 420 G C 0.678 175.553 174.900 -0.041 0.000 0.975 420 G CA 0.660 45.828 45.100 0.113 0.000 0.642 420 G HN 0.649 nan 8.290 nan 0.000 0.536 421 M N -0.061 119.469 119.600 -0.116 0.000 2.288 421 M HA 0.280 4.771 4.480 0.020 0.000 0.266 421 M C 2.419 178.687 176.300 -0.054 0.000 1.072 421 M CA 1.912 57.059 55.300 -0.255 0.000 1.132 421 M CB -0.048 32.449 32.600 -0.173 0.000 1.386 421 M HN 0.308 nan 8.290 nan 0.000 0.432 422 V N 0.938 120.835 119.914 -0.029 0.000 2.392 422 V HA -0.298 3.834 4.120 0.020 0.000 0.249 422 V C 1.631 177.748 176.094 0.039 0.000 1.059 422 V CA 2.455 64.745 62.300 -0.017 0.000 1.051 422 V CB -0.411 31.359 31.823 -0.088 0.000 0.658 422 V HN 0.574 nan 8.190 nan 0.000 0.455 423 E N 0.259 120.467 120.200 0.014 0.000 2.085 423 E HA -0.199 4.163 4.350 0.020 0.000 0.194 423 E C 1.928 178.549 176.600 0.036 0.000 0.994 423 E CA 2.063 58.478 56.400 0.025 0.000 0.801 423 E CB -0.334 29.376 29.700 0.016 0.000 0.743 423 E HN 0.694 nan 8.360 nan 0.000 0.453 424 I N -0.310 120.266 120.570 0.010 0.000 2.286 424 I HA -0.186 3.996 4.170 0.020 0.000 0.245 424 I C 1.975 178.115 176.117 0.038 0.000 1.104 424 I CA 0.676 61.970 61.300 -0.010 0.000 1.397 424 I CB -0.168 37.781 38.000 -0.085 0.000 1.072 424 I HN 0.049 nan 8.210 nan 0.000 0.417 425 F N 1.970 121.881 119.950 -0.065 0.000 2.091 425 F HA -0.334 4.204 4.527 0.018 0.000 0.299 425 F C 2.259 178.023 175.800 -0.061 0.000 1.103 425 F CA 1.877 59.848 58.000 -0.047 0.000 1.228 425 F CB -0.130 38.849 39.000 -0.036 0.000 0.984 425 F HN 0.121 nan 8.300 nan 0.000 0.477 426 D N -0.095 120.446 120.400 0.236 0.000 2.123 426 D HA -0.228 4.424 4.640 0.020 0.000 0.196 426 D C 2.300 178.628 176.300 0.046 0.000 0.992 426 D CA 1.626 55.696 54.000 0.118 0.000 0.833 426 D CB -0.364 40.474 40.800 0.064 0.000 0.954 426 D HN 0.353 nan 8.370 nan 0.000 0.455 427 M N -0.222 119.395 119.600 0.030 0.000 2.132 427 M HA -0.080 4.412 4.480 0.020 0.000 0.263 427 M C 2.305 178.570 176.300 -0.058 0.000 1.065 427 M CA 0.884 56.186 55.300 0.003 0.000 1.122 427 M CB -0.164 32.458 32.600 0.037 0.000 1.365 427 M HN -0.010 nan 8.290 nan 0.000 0.411 428 L N 0.047 121.208 121.223 -0.103 0.000 2.046 428 L HA -0.209 4.143 4.340 0.020 0.000 0.208 428 L C 2.356 179.097 176.870 -0.214 0.000 1.077 428 L CA 1.132 55.849 54.840 -0.205 0.000 0.747 428 L CB -0.603 41.267 42.059 -0.315 0.000 0.896 428 L HN 0.307 nan 8.230 nan 0.000 0.432 429 L N -0.577 120.563 121.223 -0.139 0.000 2.083 429 L HA -0.209 4.143 4.340 0.020 0.000 0.209 429 L C 2.846 179.659 176.870 -0.094 0.000 1.083 429 L CA 1.106 55.890 54.840 -0.094 0.000 0.752 429 L CB -0.689 41.388 42.059 0.030 0.000 0.899 429 L HN 0.263 nan 8.230 nan 0.000 0.433 430 A N -0.411 122.362 122.820 -0.078 0.000 1.902 430 A HA -0.187 4.145 4.320 0.020 0.000 0.217 430 A C 2.346 179.858 177.584 -0.120 0.000 1.181 430 A CA 2.269 54.258 52.037 -0.080 0.000 0.623 430 A CB -0.839 18.123 19.000 -0.063 0.000 0.818 430 A HN 0.395 nan 8.150 nan 0.000 0.443 431 T N -0.728 113.722 114.554 -0.173 0.000 2.821 431 T HA -0.102 4.260 4.350 0.020 0.000 0.267 431 T C 2.231 176.691 174.700 -0.400 0.000 1.046 431 T CA 1.493 63.435 62.100 -0.263 0.000 1.139 431 T CB -0.312 68.362 68.868 -0.323 0.000 0.871 431 T HN 0.444 nan 8.240 nan 0.000 0.454 432 S N 0.911 116.393 115.700 -0.364 0.000 2.359 432 S HA -0.131 4.350 4.470 0.020 0.000 0.224 432 S C 2.406 176.939 174.600 -0.111 0.000 1.035 432 S CA 1.473 59.491 58.200 -0.302 0.000 1.018 432 S CB -0.500 62.556 63.200 -0.240 0.000 0.876 432 S HN 0.471 nan 8.310 nan 0.000 0.448 433 S N 1.009 116.658 115.700 -0.085 0.000 2.370 433 S HA -0.126 4.356 4.470 0.020 0.000 0.226 433 S C 1.886 176.498 174.600 0.019 0.000 1.033 433 S CA 1.533 59.715 58.200 -0.031 0.000 1.011 433 S CB -0.427 62.751 63.200 -0.037 0.000 0.852 433 S HN 0.495 nan 8.310 nan 0.000 0.457 434 R N 1.086 121.602 120.500 0.028 0.000 2.073 434 R HA -0.044 4.308 4.340 0.020 0.000 0.234 434 R C 1.726 178.169 176.300 0.238 0.000 1.134 434 R CA 1.539 57.697 56.100 0.098 0.000 0.952 434 R CB -1.006 29.340 30.300 0.077 0.000 0.850 434 R HN 0.289 nan 8.270 nan 0.000 0.433 435 F N 0.934 120.889 119.950 0.008 0.000 2.091 435 F HA -0.156 4.383 4.527 0.020 0.000 0.299 435 F C 2.519 178.331 175.800 0.019 0.000 1.103 435 F CA 1.851 59.877 58.000 0.044 0.000 1.228 435 F CB -0.933 38.108 39.000 0.068 0.000 0.984 435 F HN 0.140 nan 8.300 nan 0.000 0.477 436 R N 0.532 121.142 120.500 0.184 0.000 2.081 436 R HA -0.206 4.146 4.340 0.020 0.000 0.235 436 R C 2.344 178.670 176.300 0.044 0.000 1.131 436 R CA 1.836 57.975 56.100 0.065 0.000 0.960 436 R CB -0.395 29.909 30.300 0.006 0.000 0.856 436 R HN 0.426 nan 8.270 nan 0.000 0.436 437 M N -0.683 118.946 119.600 0.049 0.000 2.229 437 M HA -0.092 4.400 4.480 0.020 0.000 0.264 437 M C 1.510 177.827 176.300 0.028 0.000 1.063 437 M CA 1.691 57.007 55.300 0.028 0.000 1.114 437 M CB -0.032 32.581 32.600 0.022 0.000 1.387 437 M HN 0.119 nan 8.290 nan 0.000 0.420 438 M N 0.689 120.316 119.600 0.045 0.000 2.595 438 M HA 0.047 4.539 4.480 0.020 0.000 0.248 438 M C -0.201 176.108 176.300 0.014 0.000 1.119 438 M CA 0.212 55.527 55.300 0.024 0.000 1.079 438 M CB -0.328 32.285 32.600 0.022 0.000 1.472 438 M HN 0.391 nan 8.290 nan 0.000 0.501 439 N N 2.104 120.819 118.700 0.025 0.000 2.705 439 N HA -0.165 4.587 4.740 0.020 0.000 0.255 439 N C -0.643 174.888 175.510 0.035 0.000 1.008 439 N CA 0.365 53.430 53.050 0.025 0.000 0.742 439 N CB -1.342 37.151 38.487 0.011 0.000 0.906 439 N HN 0.264 nan 8.380 nan 0.000 0.541 440 L N 0.880 122.125 121.223 0.036 0.000 2.578 440 L HA -0.054 4.298 4.340 0.020 0.000 0.279 440 L C 0.686 177.656 176.870 0.168 0.000 1.227 440 L CA 0.964 55.811 54.840 0.012 0.000 0.900 440 L CB 0.549 42.518 42.059 -0.151 0.000 1.144 440 L HN 0.104 nan 8.230 nan 0.000 0.496 441 Q N 3.438 123.288 119.800 0.084 0.000 2.214 441 Q HA 0.306 4.658 4.340 0.020 0.000 0.251 441 Q C 1.024 177.036 176.000 0.021 0.000 0.936 441 Q CA 0.316 56.193 55.803 0.123 0.000 0.894 441 Q CB 1.395 30.162 28.738 0.049 0.000 1.252 441 Q HN 0.874 nan 8.270 nan 0.000 0.448 442 G N 1.477 110.334 108.800 0.095 0.000 2.442 442 G HA2 -0.287 3.685 3.960 0.020 0.000 0.219 442 G HA3 -0.287 3.685 3.960 0.020 0.000 0.219 442 G C 0.970 175.807 174.900 -0.106 0.000 1.141 442 G CA 0.835 45.858 45.100 -0.129 0.000 0.763 442 G HN 0.541 nan 8.290 nan 0.000 0.554 443 E N 0.635 120.816 120.200 -0.031 0.000 2.110 443 E HA -0.034 4.328 4.350 0.020 0.000 0.193 443 E C 2.429 178.987 176.600 -0.071 0.000 0.988 443 E CA 1.179 57.559 56.400 -0.033 0.000 0.804 443 E CB -0.144 29.555 29.700 -0.001 0.000 0.745 443 E HN 0.609 nan 8.360 nan 0.000 0.458 444 E N -0.273 119.879 120.200 -0.080 0.000 2.072 444 E HA -0.157 4.205 4.350 0.020 0.000 0.191 444 E C 1.815 178.322 176.600 -0.156 0.000 0.985 444 E CA 0.803 57.144 56.400 -0.099 0.000 0.801 444 E CB -0.232 29.413 29.700 -0.091 0.000 0.750 444 E HN 0.247 nan 8.360 nan 0.000 0.452 445 F N 1.953 121.655 119.950 -0.415 0.000 2.095 445 F HA -0.245 4.293 4.527 0.019 0.000 0.298 445 F C 2.182 177.767 175.800 -0.358 0.000 1.104 445 F CA 1.665 59.343 58.000 -0.537 0.000 1.232 445 F CB -0.485 37.825 39.000 -1.149 0.000 0.987 445 F HN -0.075 nan 8.300 nan 0.000 0.475 446 V N -1.656 117.927 119.914 -0.551 0.000 2.515 446 V HA -0.221 3.911 4.120 0.020 0.000 0.250 446 V C 2.396 178.307 176.094 -0.306 0.000 1.058 446 V CA 1.588 63.568 62.300 -0.534 0.000 1.064 446 V CB -1.880 29.822 31.823 -0.202 0.000 0.675 446 V HN 0.534 nan 8.190 nan 0.000 0.461 447 C N 0.458 119.634 119.300 -0.206 0.000 2.432 447 C HA -0.039 4.433 4.460 0.020 0.000 0.277 447 C C 2.765 177.679 174.990 -0.126 0.000 1.249 447 C CA 1.386 60.331 59.018 -0.122 0.000 1.725 447 C CB -1.266 26.426 27.740 -0.079 0.000 2.028 447 C HN 0.609 nan 8.230 nan 0.000 0.477 448 L N 0.659 121.780 121.223 -0.171 0.000 2.083 448 L HA -0.182 4.170 4.340 0.020 0.000 0.209 448 L C 2.640 179.432 176.870 -0.130 0.000 1.083 448 L CA 1.635 56.402 54.840 -0.121 0.000 0.752 448 L CB -0.696 41.305 42.059 -0.097 0.000 0.899 448 L HN 0.405 nan 8.230 nan 0.000 0.433 449 K N 0.173 120.400 120.400 -0.288 0.000 2.097 449 K HA -0.153 4.179 4.320 0.020 0.000 0.205 449 K C 2.328 178.974 176.600 0.076 0.000 1.050 449 K CA 1.523 57.676 56.287 -0.224 0.000 0.938 449 K CB 0.068 32.201 32.500 -0.612 0.000 0.718 449 K HN 0.357 nan 8.250 nan 0.000 0.442 450 S N 0.510 116.261 115.700 0.084 0.000 2.387 450 S HA -0.094 4.388 4.470 0.020 0.000 0.226 450 S C 1.983 176.597 174.600 0.023 0.000 1.026 450 S CA 0.804 59.061 58.200 0.095 0.000 0.972 450 S CB -0.473 62.727 63.200 0.001 0.000 0.814 450 S HN 0.276 nan 8.310 nan 0.000 0.477 451 I N 1.646 122.216 120.570 -0.001 0.000 2.208 451 I HA -0.174 4.008 4.170 0.020 0.000 0.245 451 I C 2.384 178.515 176.117 0.023 0.000 1.097 451 I CA 1.401 62.701 61.300 -0.000 0.000 1.363 451 I CB -0.454 37.546 38.000 -0.001 0.000 1.051 451 I HN 0.271 nan 8.210 nan 0.000 0.413 452 I N 0.076 120.671 120.570 0.041 0.000 2.163 452 I HA -0.324 3.858 4.170 0.020 0.000 0.243 452 I C 2.521 178.685 176.117 0.078 0.000 1.085 452 I CA 1.290 62.625 61.300 0.058 0.000 1.347 452 I CB -0.346 37.687 38.000 0.054 0.000 1.044 452 I HN 0.248 nan 8.210 nan 0.000 0.408 453 L N 0.627 121.918 121.223 0.114 0.000 2.012 453 L HA -0.192 4.160 4.340 0.020 0.000 0.210 453 L C 2.202 179.122 176.870 0.083 0.000 1.073 453 L CA 1.962 56.873 54.840 0.119 0.000 0.748 453 L CB -0.407 41.694 42.059 0.070 0.000 0.891 453 L HN 0.146 nan 8.230 nan 0.000 0.431 454 L N -0.877 120.363 121.223 0.028 0.000 2.270 454 L HA -0.038 4.314 4.340 0.020 0.000 0.210 454 L C 2.119 178.920 176.870 -0.114 0.000 1.104 454 L CA 1.064 55.887 54.840 -0.028 0.000 0.804 454 L CB -0.491 41.524 42.059 -0.074 0.000 0.937 454 L HN 0.399 nan 8.230 nan 0.000 0.450 455 N N -0.602 118.065 118.700 -0.056 0.000 2.336 455 N HA -0.095 4.657 4.740 0.020 0.000 0.177 455 N C 1.867 177.394 175.510 0.028 0.000 1.018 455 N CA 0.942 53.968 53.050 -0.040 0.000 0.878 455 N CB 0.220 38.741 38.487 0.056 0.000 0.997 455 N HN -0.034 nan 8.380 nan 0.000 0.433 456 S N -1.099 114.630 115.700 0.048 0.000 2.368 456 S HA -0.023 4.459 4.470 0.020 0.000 0.225 456 S C 1.606 176.253 174.600 0.079 0.000 1.030 456 S CA 1.305 59.553 58.200 0.080 0.000 0.999 456 S CB -0.536 62.702 63.200 0.064 0.000 0.844 456 S HN 0.593 nan 8.310 nan 0.000 0.459 457 G N -0.036 108.773 108.800 0.015 0.000 3.233 457 G HA2 0.173 4.145 3.960 0.020 0.000 0.234 457 G HA3 0.173 4.145 3.960 0.020 0.000 0.234 457 G C 1.037 175.998 174.900 0.102 0.000 1.137 457 G CA -0.109 45.007 45.100 0.027 0.000 0.763 457 G HN 0.351 nan 8.290 nan 0.000 0.549 458 V N 0.063 119.858 119.914 -0.199 0.000 2.515 458 V HA -0.056 4.076 4.120 0.020 0.000 0.250 458 V C 1.924 177.694 176.094 -0.539 0.000 1.058 458 V CA 1.346 63.222 62.300 -0.706 0.000 1.064 458 V CB -0.359 30.901 31.823 -0.938 0.000 0.675 458 V HN 0.562 nan 8.190 nan 0.000 0.461 459 Y N -0.031 120.264 120.300 -0.008 0.000 2.466 459 Y HA 0.119 4.683 4.550 0.024 0.000 0.272 459 Y C 2.119 178.089 175.900 0.115 0.000 1.169 459 Y CA 0.682 58.818 58.100 0.060 0.000 1.285 459 Y CB -0.372 38.121 38.460 0.055 0.000 1.078 459 Y HN 0.332 nan 8.280 nan 0.000 0.523 460 T N -2.197 112.540 114.554 0.305 0.000 3.107 460 T HA 0.094 4.456 4.350 0.020 0.000 0.249 460 T C 0.420 175.236 174.700 0.193 0.000 1.096 460 T CA -0.155 62.114 62.100 0.281 0.000 1.012 460 T CB -0.406 68.691 68.868 0.382 0.000 0.977 460 T HN -0.106 nan 8.240 nan 0.000 0.527 466 L N 0.011 121.231 121.223 -0.005 0.000 3.923 466 L HA 0.872 5.224 4.340 0.020 0.000 0.374 466 L C 2.263 179.136 176.870 0.005 0.000 1.137 466 L CA 1.395 56.238 54.840 0.005 0.000 1.351 466 L CB -1.014 41.048 42.059 0.005 0.000 1.720 466 L HN 0.959 nan 8.230 nan 0.000 0.634 467 K N 0.311 120.706 120.400 -0.008 0.000 2.439 467 K HA 0.388 4.720 4.320 0.020 0.000 0.197 467 K C 2.291 178.883 176.600 -0.013 0.000 1.041 467 K CA 2.093 58.372 56.287 -0.014 0.000 0.970 467 K CB -1.127 31.355 32.500 -0.030 0.000 0.773 467 K HN 1.317 nan 8.250 nan 0.000 0.479 468 S N 1.389 117.082 115.700 -0.012 0.000 2.345 468 S HA 0.024 4.506 4.470 0.020 0.000 0.220 468 S C 2.168 176.807 174.600 0.066 0.000 1.031 468 S CA 1.479 59.675 58.200 -0.008 0.000 0.996 468 S CB -0.275 62.914 63.200 -0.018 0.000 0.882 468 S HN 0.397 nan 8.310 nan 0.000 0.445 469 L N 0.751 122.013 121.223 0.065 0.000 2.291 469 L HA -0.046 4.306 4.340 0.020 0.000 0.214 469 L C 2.403 179.329 176.870 0.094 0.000 1.120 469 L CA 0.533 55.428 54.840 0.091 0.000 0.799 469 L CB -0.286 41.812 42.059 0.065 0.000 0.925 469 L HN 0.332 nan 8.230 nan 0.000 0.446 470 E N 0.198 120.439 120.200 0.069 0.000 2.106 470 E HA -0.161 4.201 4.350 0.020 0.000 0.192 470 E C 2.039 178.702 176.600 0.106 0.000 0.984 470 E CA 0.770 57.210 56.400 0.067 0.000 0.806 470 E CB 0.018 29.733 29.700 0.025 0.000 0.750 470 E HN 0.465 nan 8.360 nan 0.000 0.458 471 E N 1.079 121.349 120.200 0.116 0.000 2.031 471 E HA -0.152 4.210 4.350 0.020 0.000 0.193 471 E C 2.063 178.835 176.600 0.287 0.000 0.994 471 E CA 0.821 57.343 56.400 0.204 0.000 0.800 471 E CB -0.137 29.667 29.700 0.173 0.000 0.752 471 E HN 0.216 nan 8.360 nan 0.000 0.447 472 K N 0.566 121.130 120.400 0.274 0.000 2.032 472 K HA -0.181 4.150 4.320 0.020 0.000 0.209 472 K C 1.884 178.534 176.600 0.083 0.000 1.048 472 K CA 1.628 57.979 56.287 0.107 0.000 0.927 472 K CB -0.136 32.456 32.500 0.153 0.000 0.712 472 K HN 0.014 nan 8.250 nan 0.000 0.441 473 D N -0.756 119.732 120.400 0.147 0.000 2.144 473 D HA -0.145 4.507 4.640 0.020 0.000 0.200 473 D C 1.767 178.141 176.300 0.123 0.000 0.978 473 D CA 1.024 55.114 54.000 0.150 0.000 0.833 473 D CB -0.018 40.849 40.800 0.112 0.000 0.961 473 D HN 0.248 nan 8.370 nan 0.000 0.470 474 H N 0.394 119.479 119.070 0.025 0.000 2.290 474 H HA -0.076 4.492 4.556 0.020 0.000 0.298 474 H C 1.934 177.241 175.328 -0.036 0.000 1.087 474 H CA 1.545 57.593 56.048 0.001 0.000 1.291 474 H CB -0.431 29.334 29.762 0.004 0.000 1.369 474 H HN 0.145 nan 8.280 nan 0.000 0.492 475 I N -0.103 120.335 120.570 -0.219 0.000 2.208 475 I HA -0.327 3.855 4.170 0.020 0.000 0.245 475 I C 2.285 178.176 176.117 -0.376 0.000 1.097 475 I CA 1.511 62.580 61.300 -0.384 0.000 1.363 475 I CB -0.409 37.312 38.000 -0.464 0.000 1.051 475 I HN 0.463 nan 8.210 nan 0.000 0.413 476 H N 0.622 119.596 119.070 -0.161 0.000 2.389 476 H HA -0.038 4.529 4.556 0.018 0.000 0.299 476 H C 2.419 177.689 175.328 -0.098 0.000 1.081 476 H CA 1.109 57.085 56.048 -0.121 0.000 1.345 476 H CB -0.119 29.589 29.762 -0.089 0.000 1.393 476 H HN 0.309 nan 8.280 nan 0.000 0.520 477 R N 0.101 120.606 120.500 0.009 0.000 2.081 477 R HA -0.088 4.264 4.340 0.020 0.000 0.235 477 R C 2.480 178.735 176.300 -0.076 0.000 1.131 477 R CA 1.196 57.283 56.100 -0.022 0.000 0.960 477 R CB -0.209 30.086 30.300 -0.009 0.000 0.856 477 R HN 0.057 nan 8.270 nan 0.000 0.436 478 V N 1.442 121.250 119.914 -0.177 0.000 2.295 478 V HA -0.238 3.894 4.120 0.020 0.000 0.246 478 V C 2.303 178.333 176.094 -0.106 0.000 1.049 478 V CA 1.664 63.861 62.300 -0.172 0.000 1.024 478 V CB -0.453 31.205 31.823 -0.275 0.000 0.648 478 V HN 0.287 nan 8.190 nan 0.000 0.447 479 L N -0.127 121.035 121.223 -0.101 0.000 2.079 479 L HA -0.214 4.137 4.340 0.020 0.000 0.210 479 L C 2.392 179.254 176.870 -0.014 0.000 1.081 479 L CA 1.579 56.389 54.840 -0.050 0.000 0.752 479 L CB -0.722 41.319 42.059 -0.031 0.000 0.896 479 L HN 0.351 nan 8.230 nan 0.000 0.433 480 D N -0.139 120.259 120.400 -0.003 0.000 2.117 480 D HA -0.161 4.491 4.640 0.020 0.000 0.197 480 D C 2.205 178.500 176.300 -0.009 0.000 0.987 480 D CA 0.984 54.986 54.000 0.003 0.000 0.829 480 D CB -0.064 40.741 40.800 0.008 0.000 0.961 480 D HN 0.155 nan 8.370 nan 0.000 0.460 481 K N 0.491 120.877 120.400 -0.023 0.000 2.097 481 K HA -0.022 4.310 4.320 0.020 0.000 0.205 481 K C 2.324 178.909 176.600 -0.025 0.000 1.050 481 K CA 0.355 56.626 56.287 -0.027 0.000 0.938 481 K CB -0.311 32.166 32.500 -0.039 0.000 0.718 481 K HN 0.310 nan 8.250 nan 0.000 0.442 482 I N 0.905 121.458 120.570 -0.028 0.000 2.315 482 I HA -0.209 3.973 4.170 0.020 0.000 0.248 482 I C 2.053 178.165 176.117 -0.008 0.000 1.117 482 I CA 1.047 62.332 61.300 -0.024 0.000 1.404 482 I CB -0.566 37.415 38.000 -0.033 0.000 1.071 482 I HN 0.092 nan 8.210 nan 0.000 0.419 483 T N 0.383 114.937 114.554 -0.001 0.000 2.684 483 T HA -0.191 4.171 4.350 0.020 0.000 0.267 483 T C 1.500 176.211 174.700 0.019 0.000 1.036 483 T CA 1.729 63.836 62.100 0.011 0.000 1.148 483 T CB -0.356 68.522 68.868 0.016 0.000 0.863 483 T HN 0.306 nan 8.240 nan 0.000 0.436 484 D N 0.950 121.358 120.400 0.013 0.000 2.133 484 D HA -0.086 4.566 4.640 0.020 0.000 0.195 484 D C 2.321 178.644 176.300 0.038 0.000 0.997 484 D CA 1.333 55.344 54.000 0.020 0.000 0.840 484 D CB -0.735 40.064 40.800 -0.002 0.000 0.947 484 D HN 0.349 nan 8.370 nan 0.000 0.452 485 T N 0.926 115.493 114.554 0.022 0.000 2.746 485 T HA -0.062 4.300 4.350 0.020 0.000 0.267 485 T C 2.238 176.986 174.700 0.080 0.000 1.039 485 T CA 0.486 62.613 62.100 0.044 0.000 1.142 485 T CB -0.271 68.602 68.868 0.008 0.000 0.866 485 T HN 0.117 nan 8.240 nan 0.000 0.444 486 L N 0.427 121.674 121.223 0.040 0.000 2.046 486 L HA -0.077 4.275 4.340 0.020 0.000 0.208 486 L C 2.484 179.376 176.870 0.037 0.000 1.077 486 L CA 0.881 55.737 54.840 0.027 0.000 0.747 486 L CB -0.489 41.575 42.059 0.008 0.000 0.896 486 L HN 0.236 nan 8.230 nan 0.000 0.432 487 I N -0.565 120.036 120.570 0.051 0.000 2.179 487 I HA -0.330 3.852 4.170 0.020 0.000 0.242 487 I C 2.532 178.689 176.117 0.066 0.000 1.088 487 I CA 1.713 63.043 61.300 0.051 0.000 1.357 487 I CB -1.326 36.707 38.000 0.054 0.000 1.051 487 I HN 0.378 nan 8.210 nan 0.000 0.409 488 H N 1.456 120.525 119.070 -0.002 0.000 2.289 488 H HA -0.208 4.360 4.556 0.020 0.000 0.294 488 H C 2.257 177.583 175.328 -0.005 0.000 1.095 488 H CA 2.069 58.115 56.048 -0.003 0.000 1.256 488 H CB -0.382 29.377 29.762 -0.004 0.000 1.359 488 H HN 0.213 nan 8.280 nan 0.000 0.487 489 L N -0.662 120.532 121.223 -0.049 0.000 2.012 489 L HA -0.254 4.098 4.340 0.020 0.000 0.210 489 L C 2.790 179.594 176.870 -0.110 0.000 1.073 489 L CA 1.906 56.682 54.840 -0.106 0.000 0.748 489 L CB -0.400 41.651 42.059 -0.012 0.000 0.891 489 L HN 0.427 nan 8.230 nan 0.000 0.431 490 M N -1.050 118.512 119.600 -0.064 0.000 2.099 490 M HA -0.184 4.308 4.480 0.020 0.000 0.262 490 M C 2.534 178.793 176.300 -0.068 0.000 1.067 490 M CA 1.795 57.062 55.300 -0.054 0.000 1.124 490 M CB -0.509 32.072 32.600 -0.032 0.000 1.353 490 M HN 0.327 nan 8.290 nan 0.000 0.410 491 A N 0.583 123.359 122.820 -0.074 0.000 1.873 491 A HA -0.249 4.083 4.320 0.020 0.000 0.218 491 A C 2.163 179.682 177.584 -0.107 0.000 1.193 491 A CA 2.204 54.197 52.037 -0.075 0.000 0.629 491 A CB -0.818 18.150 19.000 -0.053 0.000 0.826 491 A HN 0.457 nan 8.150 nan 0.000 0.447 492 K N -0.442 119.842 120.400 -0.192 0.000 2.103 492 K HA -0.101 4.231 4.320 0.020 0.000 0.207 492 K C 1.882 178.417 176.600 -0.109 0.000 1.048 492 K CA 1.204 57.377 56.287 -0.190 0.000 0.930 492 K CB -0.292 32.017 32.500 -0.318 0.000 0.716 492 K HN 0.405 nan 8.250 nan 0.000 0.444 493 A N -0.109 122.655 122.820 -0.094 0.000 2.209 493 A HA 0.112 4.444 4.320 0.020 0.000 0.212 493 A C 1.336 178.892 177.584 -0.046 0.000 1.158 493 A CA 1.142 53.144 52.037 -0.058 0.000 0.742 493 A CB -0.361 18.610 19.000 -0.049 0.000 0.790 493 A HN 0.585 nan 8.150 nan 0.000 0.472 494 G N -2.257 106.514 108.800 -0.049 0.000 2.176 494 G HA2 -0.149 3.823 3.960 0.020 0.000 0.232 494 G HA3 -0.149 3.823 3.960 0.020 0.000 0.232 494 G C -0.102 174.776 174.900 -0.036 0.000 0.986 494 G CA 0.014 45.092 45.100 -0.038 0.000 0.643 494 G HN 0.323 nan 8.290 nan 0.000 0.522 495 L N 2.598 123.796 121.223 -0.041 0.000 2.453 495 L HA 0.478 4.830 4.340 0.020 0.000 0.272 495 L C 1.761 178.605 176.870 -0.043 0.000 1.182 495 L CA 0.864 55.678 54.840 -0.043 0.000 0.858 495 L CB 0.626 42.656 42.059 -0.048 0.000 1.120 495 L HN 0.464 nan 8.230 nan 0.000 0.474 496 T N 0.262 114.789 114.554 -0.046 0.000 2.791 496 T HA 0.027 4.389 4.350 0.020 0.000 0.323 496 T C 1.478 176.144 174.700 -0.055 0.000 1.082 496 T CA -0.361 61.713 62.100 -0.044 0.000 1.084 496 T CB 0.370 69.211 68.868 -0.046 0.000 0.992 496 T HN 0.542 nan 8.240 nan 0.000 0.547 497 L N 0.650 121.853 121.223 -0.035 0.000 2.013 497 L HA -0.190 4.162 4.340 0.020 0.000 0.212 497 L C 3.131 179.950 176.870 -0.085 0.000 1.073 497 L CA 2.303 57.133 54.840 -0.017 0.000 0.753 497 L CB -0.563 41.510 42.059 0.023 0.000 0.890 497 L HN 0.976 nan 8.230 nan 0.000 0.432 498 Q N -0.614 119.099 119.800 -0.144 0.000 2.079 498 Q HA -0.268 4.084 4.340 0.020 0.000 0.200 498 Q C 2.104 177.774 176.000 -0.549 0.000 0.974 498 Q CA 1.633 57.191 55.803 -0.408 0.000 0.840 498 Q CB -0.029 28.603 28.738 -0.178 0.000 0.898 498 Q HN 0.556 nan 8.270 nan 0.000 0.430 499 Q N -0.145 119.500 119.800 -0.259 0.000 2.170 499 Q HA -0.217 4.135 4.340 0.020 0.000 0.203 499 Q C 2.123 178.026 176.000 -0.162 0.000 0.976 499 Q CA 1.620 57.312 55.803 -0.185 0.000 0.858 499 Q CB 0.040 28.716 28.738 -0.103 0.000 0.907 499 Q HN 0.526 nan 8.270 nan 0.000 0.433 500 Q N -0.321 119.396 119.800 -0.139 0.000 2.020 500 Q HA -0.199 4.153 4.340 0.020 0.000 0.202 500 Q C 2.165 178.153 176.000 -0.020 0.000 0.982 500 Q CA 1.651 57.418 55.803 -0.061 0.000 0.838 500 Q CB -0.301 28.426 28.738 -0.019 0.000 0.899 500 Q HN 0.708 nan 8.270 nan 0.000 0.423 501 H N -0.227 118.844 119.070 0.002 0.000 2.423 501 H HA -0.051 4.517 4.556 0.019 0.000 0.297 501 H C 1.628 176.958 175.328 0.004 0.000 1.075 501 H CA 1.056 57.106 56.048 0.004 0.000 1.342 501 H CB -0.014 29.750 29.762 0.004 0.000 1.395 501 H HN 0.305 nan 8.280 nan 0.000 0.530 502 Q N 0.685 120.439 119.800 -0.077 0.000 2.079 502 Q HA -0.083 4.269 4.340 0.020 0.000 0.200 502 Q C 2.614 178.623 176.000 0.015 0.000 0.974 502 Q CA 1.158 56.966 55.803 0.008 0.000 0.840 502 Q CB 0.037 28.724 28.738 -0.085 0.000 0.898 502 Q HN 0.427 nan 8.270 nan 0.000 0.430 503 R N 0.381 120.872 120.500 -0.016 0.000 2.073 503 R HA -0.137 4.215 4.340 0.020 0.000 0.229 503 R C 2.229 178.536 176.300 0.013 0.000 1.120 503 R CA 0.729 56.826 56.100 -0.006 0.000 0.967 503 R CB -0.195 30.092 30.300 -0.023 0.000 0.862 503 R HN 0.196 nan 8.270 nan 0.000 0.436 504 L N 0.861 122.100 121.223 0.027 0.000 2.013 504 L HA -0.149 4.203 4.340 0.020 0.000 0.212 504 L C 2.218 179.114 176.870 0.043 0.000 1.073 504 L CA 2.313 57.174 54.840 0.035 0.000 0.753 504 L CB -0.773 41.318 42.059 0.053 0.000 0.890 504 L HN 0.248 nan 8.230 nan 0.000 0.432 505 A N -1.252 121.603 122.820 0.059 0.000 1.902 505 A HA -0.252 4.080 4.320 0.020 0.000 0.217 505 A C 2.167 179.785 177.584 0.055 0.000 1.181 505 A CA 1.754 53.826 52.037 0.059 0.000 0.623 505 A CB -0.604 18.439 19.000 0.073 0.000 0.818 505 A HN 0.661 nan 8.150 nan 0.000 0.443 506 Q N -0.340 119.490 119.800 0.050 0.000 2.096 506 Q HA -0.109 4.243 4.340 0.020 0.000 0.204 506 Q C 2.066 178.102 176.000 0.060 0.000 0.982 506 Q CA 1.569 57.403 55.803 0.052 0.000 0.850 506 Q CB -0.361 28.398 28.738 0.036 0.000 0.901 506 Q HN 0.675 nan 8.270 nan 0.000 0.422 507 L N 0.057 121.302 121.223 0.038 0.000 2.056 507 L HA -0.174 4.178 4.340 0.020 0.000 0.207 507 L C 2.221 179.127 176.870 0.060 0.000 1.078 507 L CA 0.888 55.746 54.840 0.030 0.000 0.749 507 L CB -0.325 41.727 42.059 -0.010 0.000 0.901 507 L HN 0.262 nan 8.230 nan 0.000 0.433 508 L N -0.682 120.573 121.223 0.054 0.000 2.156 508 L HA -0.174 4.178 4.340 0.020 0.000 0.208 508 L C 2.412 179.327 176.870 0.075 0.000 1.095 508 L CA 0.812 55.687 54.840 0.058 0.000 0.770 508 L CB -0.326 41.760 42.059 0.045 0.000 0.914 508 L HN 0.280 nan 8.230 nan 0.000 0.439 509 L N -0.301 120.975 121.223 0.088 0.000 2.201 509 L HA -0.179 4.173 4.340 0.020 0.000 0.212 509 L C 2.394 179.391 176.870 0.211 0.000 1.105 509 L CA 1.011 55.917 54.840 0.110 0.000 0.775 509 L CB -0.299 41.830 42.059 0.115 0.000 0.913 509 L HN 0.256 nan 8.230 nan 0.000 0.440 510 I N -0.275 120.433 120.570 0.231 0.000 2.454 510 I HA -0.297 3.885 4.170 0.020 0.000 0.254 510 I C 2.286 178.556 176.117 0.255 0.000 1.156 510 I CA 1.061 62.550 61.300 0.316 0.000 1.433 510 I CB -0.233 37.949 38.000 0.304 0.000 1.082 510 I HN 0.264 nan 8.210 nan 0.000 0.432 511 L N -0.168 121.151 121.223 0.161 0.000 2.191 511 L HA -0.179 4.173 4.340 0.020 0.000 0.212 511 L C 2.593 179.497 176.870 0.056 0.000 1.103 511 L CA 1.044 55.948 54.840 0.107 0.000 0.769 511 L CB -0.649 41.456 42.059 0.078 0.000 0.908 511 L HN 0.209 nan 8.230 nan 0.000 0.438 512 S N -1.437 114.261 115.700 -0.002 0.000 2.383 512 S HA -0.136 4.346 4.470 0.020 0.000 0.227 512 S C 1.833 176.316 174.600 -0.196 0.000 1.026 512 S CA 0.753 58.874 58.200 -0.131 0.000 0.981 512 S CB -0.277 62.783 63.200 -0.235 0.000 0.818 512 S HN 0.486 nan 8.310 nan 0.000 0.472 513 H N 0.584 119.684 119.070 0.049 0.000 2.395 513 H HA 0.124 4.695 4.556 0.024 0.000 0.299 513 H C 2.104 177.477 175.328 0.076 0.000 1.070 513 H CA 0.992 57.075 56.048 0.058 0.000 1.356 513 H CB -0.277 29.505 29.762 0.033 0.000 1.401 513 H HN 0.372 nan 8.280 nan 0.000 0.524 514 I N 0.669 121.331 120.570 0.154 0.000 2.252 514 I HA -0.239 3.943 4.170 0.020 0.000 0.245 514 I C 2.827 178.968 176.117 0.039 0.000 1.102 514 I CA 0.935 62.283 61.300 0.080 0.000 1.385 514 I CB -0.094 37.955 38.000 0.081 0.000 1.064 514 I HN 0.038 nan 8.210 nan 0.000 0.414 515 R N 0.541 121.066 120.500 0.042 0.000 2.083 515 R HA -0.268 4.084 4.340 0.020 0.000 0.237 515 R C 2.381 178.698 176.300 0.028 0.000 1.137 515 R CA 1.969 58.082 56.100 0.022 0.000 0.951 515 R CB -0.715 29.600 30.300 0.025 0.000 0.851 515 R HN 0.411 nan 8.270 nan 0.000 0.434 516 H N -0.404 118.644 119.070 -0.037 0.000 2.319 516 H HA -0.066 4.491 4.556 0.002 0.000 0.299 516 H C 1.865 177.178 175.328 -0.025 0.000 1.092 516 H CA 2.617 58.648 56.048 -0.029 0.000 1.302 516 H CB -0.111 29.636 29.762 -0.024 0.000 1.373 516 H HN 0.194 nan 8.280 nan 0.000 0.497 517 M N -0.864 118.734 119.600 -0.003 0.000 2.117 517 M HA -0.201 4.291 4.480 0.020 0.000 0.262 517 M C 2.658 178.875 176.300 -0.139 0.000 1.065 517 M CA 1.701 56.954 55.300 -0.079 0.000 1.114 517 M CB -0.306 32.277 32.600 -0.027 0.000 1.361 517 M HN 0.345 nan 8.290 nan 0.000 0.408 518 S N 0.815 116.432 115.700 -0.137 0.000 2.359 518 S HA -0.172 4.310 4.470 0.020 0.000 0.224 518 S C 1.657 176.125 174.600 -0.219 0.000 1.035 518 S CA 1.712 59.786 58.200 -0.210 0.000 1.018 518 S CB -0.325 62.749 63.200 -0.211 0.000 0.876 518 S HN 0.452 nan 8.310 nan 0.000 0.448 519 N N 1.393 119.991 118.700 -0.171 0.000 2.120 519 N HA -0.042 4.710 4.740 0.020 0.000 0.188 519 N C 1.743 177.161 175.510 -0.153 0.000 1.024 519 N CA 1.053 54.015 53.050 -0.146 0.000 0.852 519 N CB -0.332 38.090 38.487 -0.108 0.000 1.003 519 N HN 0.436 nan 8.380 nan 0.000 0.424 520 K N 0.451 120.725 120.400 -0.210 0.000 2.057 520 K HA -0.005 4.327 4.320 0.020 0.000 0.206 520 K C 2.054 178.617 176.600 -0.062 0.000 1.050 520 K CA 0.998 57.194 56.287 -0.152 0.000 0.935 520 K CB -0.733 31.640 32.500 -0.211 0.000 0.715 520 K HN 0.242 nan 8.250 nan 0.000 0.439 521 G N 1.078 109.823 108.800 -0.091 0.000 2.432 521 G HA2 -0.256 3.716 3.960 0.020 0.000 0.219 521 G HA3 -0.256 3.716 3.960 0.020 0.000 0.219 521 G C 1.582 176.482 174.900 0.000 0.000 1.135 521 G CA 0.738 45.814 45.100 -0.040 0.000 0.767 521 G HN 0.180 nan 8.290 nan 0.000 0.550 522 M N 0.356 119.903 119.600 -0.088 0.000 2.200 522 M HA 0.133 4.625 4.480 0.020 0.000 0.265 522 M C 2.236 178.565 176.300 0.048 0.000 1.066 522 M CA 1.523 56.783 55.300 -0.066 0.000 1.127 522 M CB -0.226 32.242 32.600 -0.221 0.000 1.379 522 M HN 0.371 nan 8.290 nan 0.000 0.420 523 E N -1.168 119.052 120.200 0.033 0.000 2.051 523 E HA -0.294 4.068 4.350 0.020 0.000 0.192 523 E C 2.147 178.834 176.600 0.144 0.000 0.991 523 E CA 1.446 57.893 56.400 0.079 0.000 0.799 523 E CB -0.349 29.373 29.700 0.037 0.000 0.748 523 E HN 0.666 nan 8.360 nan 0.000 0.449 524 H N 0.389 119.489 119.070 0.049 0.000 2.321 524 H HA -0.158 4.408 4.556 0.016 0.000 0.300 524 H C 2.324 177.696 175.328 0.074 0.000 1.087 524 H CA 1.631 57.710 56.048 0.051 0.000 1.319 524 H CB -0.109 29.666 29.762 0.023 0.000 1.379 524 H HN 0.260 nan 8.280 nan 0.000 0.501 525 L N 0.684 121.968 121.223 0.101 0.000 2.042 525 L HA -0.214 4.138 4.340 0.020 0.000 0.210 525 L C 2.473 179.378 176.870 0.059 0.000 1.076 525 L CA 1.846 56.733 54.840 0.078 0.000 0.749 525 L CB -1.268 40.901 42.059 0.183 0.000 0.893 525 L HN 0.293 nan 8.230 nan 0.000 0.432 526 Y N -0.185 120.112 120.300 -0.006 0.000 2.224 526 Y HA -0.288 4.281 4.550 0.031 0.000 0.289 526 Y C 2.814 178.689 175.900 -0.041 0.000 1.146 526 Y CA 2.021 60.120 58.100 -0.001 0.000 1.182 526 Y CB -0.266 38.209 38.460 0.025 0.000 0.983 526 Y HN 0.469 nan 8.280 nan 0.000 0.524 527 S N -0.229 115.459 115.700 -0.020 0.000 2.383 527 S HA -0.216 4.266 4.470 0.020 0.000 0.227 527 S C 1.924 176.408 174.600 -0.194 0.000 1.026 527 S CA 1.405 59.532 58.200 -0.121 0.000 0.981 527 S CB -0.508 62.642 63.200 -0.082 0.000 0.818 527 S HN 0.415 nan 8.310 nan 0.000 0.472 528 M N 1.924 121.381 119.600 -0.238 0.000 2.117 528 M HA -0.008 4.484 4.480 0.020 0.000 0.262 528 M C 2.382 178.600 176.300 -0.136 0.000 1.065 528 M CA 1.684 56.871 55.300 -0.187 0.000 1.114 528 M CB -1.226 31.265 32.600 -0.182 0.000 1.361 528 M HN 0.517 nan 8.290 nan 0.000 0.408 529 K N -0.014 120.299 120.400 -0.146 0.000 2.026 529 K HA -0.149 4.182 4.320 0.020 0.000 0.208 529 K C 1.907 178.388 176.600 -0.199 0.000 1.048 529 K CA 1.686 57.884 56.287 -0.149 0.000 0.929 529 K CB -0.011 32.401 32.500 -0.148 0.000 0.713 529 K HN 0.352 nan 8.250 nan 0.000 0.439 530 C N 1.195 120.314 119.300 -0.303 0.000 2.456 530 C HA 0.081 4.553 4.460 0.020 0.000 0.279 530 C C 1.609 176.508 174.990 -0.152 0.000 1.427 530 C CA 0.370 59.221 59.018 -0.278 0.000 1.778 530 C CB -0.578 26.922 27.740 -0.401 0.000 1.842 530 C HN 0.399 nan 8.230 nan 0.000 0.531 531 K N 0.697 121.021 120.400 -0.127 0.000 2.397 531 K HA 0.113 4.445 4.320 0.020 0.000 0.202 531 K C -0.042 176.521 176.600 -0.063 0.000 1.022 531 K CA -0.064 56.175 56.287 -0.080 0.000 1.141 531 K CB -0.059 32.399 32.500 -0.070 0.000 0.857 531 K HN 0.276 nan 8.250 nan 0.000 0.514 532 N N 0.333 118.992 118.700 -0.069 0.000 2.721 532 N HA -0.167 4.585 4.740 0.020 0.000 0.249 532 N C 0.555 176.044 175.510 -0.035 0.000 1.072 532 N CA 0.447 53.468 53.050 -0.048 0.000 0.710 532 N CB -1.743 36.723 38.487 -0.036 0.000 0.993 532 N HN 0.001 nan 8.380 nan 0.000 0.547 533 V N -1.647 118.242 119.914 -0.041 0.000 2.379 533 V HA 0.017 4.148 4.120 0.020 0.000 0.245 533 V C 1.125 177.213 176.094 -0.011 0.000 1.044 533 V CA 1.641 63.926 62.300 -0.025 0.000 1.036 533 V CB 0.130 31.933 31.823 -0.033 0.000 0.664 533 V HN 0.349 nan 8.190 nan 0.000 0.453 534 V N 0.994 120.900 119.914 -0.014 0.000 2.932 534 V HA 0.542 4.674 4.120 0.020 0.000 0.307 534 V C -2.784 173.307 176.094 -0.006 0.000 1.147 534 V CA -1.810 60.489 62.300 -0.001 0.000 0.951 534 V CB 2.665 34.493 31.823 0.009 0.000 1.031 534 V HN 0.263 nan 8.190 nan 0.000 0.426 535 P HA 0.424 nan 4.420 nan 0.000 0.287 535 P C -1.190 176.112 177.300 0.004 0.000 1.281 535 P CA -0.311 62.788 63.100 -0.002 0.000 0.781 535 P CB 1.243 32.943 31.700 0.001 0.000 0.903 536 L N 2.525 123.749 121.223 0.001 0.000 2.334 536 L HA 0.292 4.644 4.340 0.020 0.000 0.277 536 L C 1.321 178.189 176.870 -0.004 0.000 1.075 536 L CA 0.059 54.901 54.840 0.004 0.000 0.804 536 L CB 0.792 42.855 42.059 0.007 0.000 1.174 536 L HN 0.466 nan 8.230 nan 0.000 0.438 537 S N 0.337 116.032 115.700 -0.009 0.000 2.572 537 S HA 0.023 4.505 4.470 0.020 0.000 0.267 537 S C 0.677 175.263 174.600 -0.023 0.000 1.361 537 S CA -0.416 57.775 58.200 -0.015 0.000 1.009 537 S CB 0.445 63.633 63.200 -0.019 0.000 0.888 537 S HN 0.623 nan 8.310 nan 0.000 0.553 538 D N 0.263 120.651 120.400 -0.020 0.000 2.144 538 D HA -0.080 4.572 4.640 0.020 0.000 0.199 538 D C 1.765 178.043 176.300 -0.038 0.000 0.984 538 D CA 0.887 54.875 54.000 -0.020 0.000 0.834 538 D CB -0.430 40.363 40.800 -0.012 0.000 0.955 538 D HN 0.453 nan 8.370 nan 0.000 0.465 539 L N 0.632 121.823 121.223 -0.054 0.000 1.994 539 L HA -0.130 4.222 4.340 0.020 0.000 0.208 539 L C 2.135 178.911 176.870 -0.157 0.000 1.071 539 L CA 1.353 56.137 54.840 -0.092 0.000 0.745 539 L CB -0.780 41.224 42.059 -0.092 0.000 0.892 539 L HN -0.029 nan 8.230 nan 0.000 0.431 540 L N -1.039 120.088 121.223 -0.161 0.000 2.083 540 L HA -0.184 4.168 4.340 0.020 0.000 0.209 540 L C 2.285 179.084 176.870 -0.120 0.000 1.083 540 L CA 1.494 56.201 54.840 -0.222 0.000 0.752 540 L CB -0.794 41.187 42.059 -0.131 0.000 0.899 540 L HN 0.259 nan 8.230 nan 0.000 0.433 541 L N -0.521 120.673 121.223 -0.049 0.000 2.046 541 L HA -0.208 4.144 4.340 0.020 0.000 0.208 541 L C 2.537 179.417 176.870 0.017 0.000 1.077 541 L CA 1.647 56.491 54.840 0.006 0.000 0.747 541 L CB -1.102 40.961 42.059 0.008 0.000 0.896 541 L HN 0.407 nan 8.230 nan 0.000 0.432 542 E N -1.559 118.630 120.200 -0.019 0.000 2.072 542 E HA -0.197 4.165 4.350 0.020 0.000 0.191 542 E C 2.179 178.782 176.600 0.006 0.000 0.985 542 E CA 0.899 57.299 56.400 -0.000 0.000 0.801 542 E CB -0.049 29.643 29.700 -0.013 0.000 0.750 542 E HN 0.316 nan 8.360 nan 0.000 0.452 543 M N 0.325 119.861 119.600 -0.107 0.000 2.117 543 M HA -0.120 4.372 4.480 0.020 0.000 0.262 543 M C 2.422 178.854 176.300 0.219 0.000 1.065 543 M CA 0.994 56.201 55.300 -0.154 0.000 1.114 543 M CB -0.885 31.148 32.600 -0.946 0.000 1.361 543 M HN 0.161 nan 8.290 nan 0.000 0.408 544 L N 0.992 122.325 121.223 0.184 0.000 2.046 544 L HA -0.182 4.170 4.340 0.020 0.000 0.208 544 L C 1.915 178.968 176.870 0.305 0.000 1.077 544 L CA 2.196 57.235 54.840 0.332 0.000 0.747 544 L CB -1.015 41.202 42.059 0.263 0.000 0.896 544 L HN 0.329 nan 8.230 nan 0.000 0.432 545 D N -0.779 119.748 120.400 0.211 0.000 2.178 545 D HA -0.171 4.480 4.640 0.020 0.000 0.201 545 D C 2.145 178.538 176.300 0.155 0.000 0.980 545 D CA 1.124 55.227 54.000 0.171 0.000 0.842 545 D CB 0.013 40.883 40.800 0.117 0.000 0.948 545 D HN 0.431 nan 8.370 nan 0.000 0.472 546 A N -0.466 122.460 122.820 0.177 0.000 2.032 546 A HA -0.231 4.101 4.320 0.020 0.000 0.221 546 A C 1.855 179.461 177.584 0.036 0.000 1.165 546 A CA 1.477 53.587 52.037 0.122 0.000 0.645 546 A CB -0.794 18.299 19.000 0.154 0.000 0.807 546 A HN 0.505 nan 8.150 nan 0.000 0.453 547 H N -1.325 117.817 119.070 0.121 0.000 2.563 547 H HA 0.094 4.657 4.556 0.013 0.000 0.264 547 H C -0.098 175.233 175.328 0.005 0.000 0.957 547 H CA 0.525 56.618 56.048 0.075 0.000 1.173 547 H CB 0.147 29.964 29.762 0.092 0.000 1.420 547 H HN 0.526 nan 8.280 nan 0.000 0.551 548 R N 0.862 121.414 120.500 0.087 0.000 3.127 548 R HA -0.148 4.204 4.340 0.020 0.000 0.247 548 R C -0.596 175.634 176.300 -0.117 0.000 0.896 548 R CA -0.019 56.081 56.100 -0.001 0.000 0.624 548 R CB -1.529 28.779 30.300 0.012 0.000 1.154 548 R HN 0.079 nan 8.270 nan 0.000 0.474 549 L N 0.013 121.034 121.223 -0.336 0.000 2.469 549 L HA 0.650 5.001 4.340 0.020 0.000 0.253 549 L C 1.612 178.034 176.870 -0.746 0.000 1.143 549 L CA 0.357 54.848 54.840 -0.582 0.000 0.804 549 L CB -0.027 41.543 42.059 -0.814 0.000 1.214 549 L HN 0.642 nan 8.230 nan 0.000 0.476 550 H N 0.000 118.785 119.070 -0.475 0.000 2.539 550 H HA 0.000 4.568 4.556 0.020 0.000 0.296 550 H CA 0.000 55.992 56.048 -0.093 0.000 1.023 550 H CB 0.000 29.764 29.762 0.003 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496