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 2r6w_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYXXXX XXXXASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YXXXXXXXXP LYDLLLEMLD A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.890 176.870 0.033 0.000 1.165 306 L CA 0.000 54.860 54.840 0.033 0.000 0.813 306 L CB 0.000 42.084 42.059 0.042 0.000 0.961 307 A N 2.695 125.546 122.820 0.051 0.000 2.024 307 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 307 A C 1.695 179.285 177.584 0.009 0.000 1.164 307 A CA 1.495 53.547 52.037 0.025 0.000 0.643 307 A CB -0.227 18.788 19.000 0.025 0.000 0.806 307 A HN 0.654 nan 8.150 nan 0.000 0.451 308 L N 0.312 121.548 121.223 0.023 0.000 2.362 308 L HA -0.118 4.222 4.340 -0.001 0.000 0.219 308 L C 2.308 179.179 176.870 0.002 0.000 1.134 308 L CA 1.388 56.234 54.840 0.010 0.000 0.807 308 L CB -0.385 41.689 42.059 0.026 0.000 0.927 308 L HN 0.582 nan 8.230 nan 0.000 0.447 309 S N -1.322 114.379 115.700 0.003 0.000 2.556 309 S HA 0.218 4.688 4.470 -0.001 0.000 0.216 309 S C 0.656 175.249 174.600 -0.012 0.000 0.970 309 S CA -0.468 57.730 58.200 -0.004 0.000 0.912 309 S CB -0.233 62.966 63.200 -0.001 0.000 0.790 309 S HN 0.173 nan 8.310 nan 0.000 0.504 310 L N 3.466 124.680 121.223 -0.014 0.000 2.456 310 L HA 0.228 4.567 4.340 -0.001 0.000 0.272 310 L C 1.256 178.104 176.870 -0.036 0.000 1.189 310 L CA -0.341 54.486 54.840 -0.022 0.000 0.846 310 L CB 0.514 42.560 42.059 -0.021 0.000 1.111 310 L HN 0.332 nan 8.230 nan 0.000 0.475 311 T N -0.300 114.227 114.554 -0.046 0.000 2.766 311 T HA 0.274 4.623 4.350 -0.001 0.000 0.295 311 T C 1.208 175.849 174.700 -0.098 0.000 1.024 311 T CA -0.163 61.890 62.100 -0.078 0.000 1.018 311 T CB 1.307 70.126 68.868 -0.082 0.000 1.002 311 T HN 0.649 nan 8.240 nan 0.000 0.532 312 A N 0.863 123.577 122.820 -0.177 0.000 1.883 312 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 312 A C 2.081 179.609 177.584 -0.093 0.000 1.186 312 A CA 1.769 53.698 52.037 -0.179 0.000 0.624 312 A CB -1.093 17.662 19.000 -0.408 0.000 0.822 312 A HN 0.912 nan 8.150 nan 0.000 0.444 313 D N -0.545 119.790 120.400 -0.109 0.000 2.117 313 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 313 D C 2.157 178.456 176.300 -0.000 0.000 0.987 313 D CA 1.504 55.504 54.000 -0.001 0.000 0.829 313 D CB -0.398 40.412 40.800 0.017 0.000 0.961 313 D HN 0.633 nan 8.370 nan 0.000 0.460 314 Q N -0.525 119.263 119.800 -0.021 0.000 2.119 314 Q HA -0.115 4.224 4.340 -0.001 0.000 0.201 314 Q C 2.059 178.053 176.000 -0.010 0.000 0.972 314 Q CA 0.954 56.750 55.803 -0.012 0.000 0.847 314 Q CB -0.054 28.673 28.738 -0.018 0.000 0.903 314 Q HN 0.180 nan 8.270 nan 0.000 0.433 315 M N -0.218 119.371 119.600 -0.017 0.000 2.099 315 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 315 M C 1.888 178.186 176.300 -0.003 0.000 1.067 315 M CA 1.421 56.711 55.300 -0.016 0.000 1.124 315 M CB -0.241 32.346 32.600 -0.022 0.000 1.353 315 M HN -0.010 nan 8.290 nan 0.000 0.410 316 V N -0.225 119.695 119.914 0.010 0.000 2.332 316 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 316 V C 2.611 178.719 176.094 0.023 0.000 1.055 316 V CA 2.158 64.471 62.300 0.021 0.000 1.038 316 V CB -1.170 30.680 31.823 0.045 0.000 0.651 316 V HN 0.759 nan 8.190 nan 0.000 0.450 317 S N -0.061 115.652 115.700 0.022 0.000 2.383 317 S HA -0.121 4.348 4.470 -0.001 0.000 0.227 317 S C 2.110 176.724 174.600 0.023 0.000 1.026 317 S CA 1.468 59.683 58.200 0.025 0.000 0.981 317 S CB -0.281 62.932 63.200 0.023 0.000 0.818 317 S HN 0.588 nan 8.310 nan 0.000 0.472 318 A N 1.464 124.292 122.820 0.012 0.000 1.933 318 A HA 0.101 4.421 4.320 -0.001 0.000 0.218 318 A C 2.256 179.850 177.584 0.016 0.000 1.175 318 A CA 1.412 53.453 52.037 0.006 0.000 0.628 318 A CB -0.710 18.282 19.000 -0.013 0.000 0.814 318 A HN 0.595 nan 8.150 nan 0.000 0.444 319 L N -0.965 120.271 121.223 0.022 0.000 2.095 319 L HA -0.077 4.262 4.340 -0.001 0.000 0.204 319 L C 2.530 179.457 176.870 0.095 0.000 1.080 319 L CA 0.679 55.553 54.840 0.056 0.000 0.759 319 L CB -0.499 41.581 42.059 0.036 0.000 0.914 319 L HN 0.350 nan 8.230 nan 0.000 0.439 320 L N -0.122 121.139 121.223 0.063 0.000 2.046 320 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 320 L C 1.968 178.887 176.870 0.081 0.000 1.077 320 L CA 1.446 56.326 54.840 0.068 0.000 0.747 320 L CB -0.549 41.541 42.059 0.052 0.000 0.896 320 L HN 0.264 nan 8.230 nan 0.000 0.432 321 D N -0.111 120.331 120.400 0.070 0.000 2.264 321 D HA -0.115 4.524 4.640 -0.001 0.000 0.208 321 D C 1.979 178.337 176.300 0.097 0.000 0.966 321 D CA 1.098 55.140 54.000 0.071 0.000 0.864 321 D CB 0.023 40.853 40.800 0.050 0.000 0.933 321 D HN 0.313 nan 8.370 nan 0.000 0.499 322 A N 0.292 123.188 122.820 0.127 0.000 2.178 322 A HA -0.016 4.303 4.320 -0.001 0.000 0.211 322 A C 0.846 178.631 177.584 0.335 0.000 1.157 322 A CA 0.081 52.235 52.037 0.195 0.000 0.780 322 A CB 0.043 19.122 19.000 0.132 0.000 0.828 322 A HN -0.061 nan 8.150 nan 0.000 0.476 323 E N 2.037 122.382 120.200 0.242 0.000 2.585 323 E HA 0.066 4.415 4.350 -0.001 0.000 0.252 323 E C -2.028 174.643 176.600 0.118 0.000 0.981 323 E CA -0.961 55.528 56.400 0.148 0.000 0.943 323 E CB 0.326 30.087 29.700 0.102 0.000 0.923 323 E HN 0.407 nan 8.360 nan 0.000 0.486 324 P HA 0.235 nan 4.420 nan 0.000 0.274 324 P C -2.413 174.887 177.300 -0.001 0.000 1.256 324 P CA -1.117 62.020 63.100 0.061 0.000 0.795 324 P CB -0.195 31.518 31.700 0.021 0.000 1.038 325 P HA 0.361 nan 4.420 nan 0.000 0.278 325 P C -0.198 177.047 177.300 -0.092 0.000 1.258 325 P CA -0.476 62.588 63.100 -0.060 0.000 0.811 325 P CB 0.683 32.337 31.700 -0.076 0.000 1.063 326 I N 1.212 121.757 120.570 -0.042 0.000 2.436 326 I HA 0.112 4.281 4.170 -0.001 0.000 0.289 326 I C 0.734 176.813 176.117 -0.063 0.000 1.083 326 I CA -0.190 61.071 61.300 -0.065 0.000 1.372 326 I CB -0.132 37.825 38.000 -0.071 0.000 1.408 326 I HN 0.059 nan 8.210 nan 0.000 0.516 327 L N 6.473 127.649 121.223 -0.080 0.000 2.399 327 L HA 0.397 4.737 4.340 -0.001 0.000 0.265 327 L C -0.634 176.215 176.870 -0.036 0.000 1.089 327 L CA -0.699 54.139 54.840 -0.003 0.000 0.802 327 L CB 0.702 42.755 42.059 -0.010 0.000 1.180 327 L HN 0.381 nan 8.230 nan 0.000 0.454 328 Y N -0.147 120.154 120.300 0.003 0.000 2.419 328 Y HA 0.229 4.778 4.550 -0.001 0.000 0.328 328 Y C 0.693 176.619 175.900 0.044 0.000 1.162 328 Y CA -0.078 58.033 58.100 0.018 0.000 1.174 328 Y CB 1.953 40.406 38.460 -0.012 0.000 1.228 328 Y HN 0.479 nan 8.280 nan 0.000 0.473 329 S N 0.898 116.728 115.700 0.216 0.000 2.585 329 S HA 0.117 4.587 4.470 -0.001 0.000 0.273 329 S C -0.352 174.358 174.600 0.183 0.000 1.339 329 S CA -0.484 57.855 58.200 0.231 0.000 1.028 329 S CB 0.213 63.630 63.200 0.363 0.000 0.906 329 S HN 0.664 nan 8.310 nan 0.000 0.528 330 E N 2.955 123.265 120.200 0.184 0.000 2.267 330 E HA 0.341 4.690 4.350 -0.001 0.000 0.241 330 E C -1.295 175.400 176.600 0.159 0.000 0.950 330 E CA -0.347 56.107 56.400 0.091 0.000 0.776 330 E CB 0.555 30.304 29.700 0.081 0.000 1.207 330 E HN 0.637 nan 8.360 nan 0.000 0.436 341 S N 0.425 116.095 115.700 -0.051 0.000 2.440 341 S HA -0.146 4.323 4.470 -0.001 0.000 0.238 341 S C 1.932 176.489 174.600 -0.071 0.000 1.010 341 S CA 1.589 59.757 58.200 -0.053 0.000 0.972 341 S CB -0.545 62.618 63.200 -0.061 0.000 0.774 341 S HN 0.384 nan 8.310 nan 0.000 0.501 342 M N 0.820 120.369 119.600 -0.086 0.000 2.082 342 M HA -0.024 4.455 4.480 -0.001 0.000 0.258 342 M C 2.308 178.553 176.300 -0.092 0.000 1.071 342 M CA 1.650 56.886 55.300 -0.107 0.000 1.103 342 M CB -0.899 31.637 32.600 -0.107 0.000 1.307 342 M HN 0.373 nan 8.290 nan 0.000 0.409 343 M N -0.563 119.001 119.600 -0.061 0.000 2.229 343 M HA -0.076 4.403 4.480 -0.001 0.000 0.264 343 M C 2.193 178.475 176.300 -0.030 0.000 1.063 343 M CA 1.416 56.692 55.300 -0.041 0.000 1.114 343 M CB -1.751 30.837 32.600 -0.019 0.000 1.387 343 M HN 0.358 nan 8.290 nan 0.000 0.420 344 G N 0.032 108.815 108.800 -0.027 0.000 2.418 344 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 344 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 344 G C 1.612 176.510 174.900 -0.003 0.000 1.158 344 G CA 0.401 45.495 45.100 -0.011 0.000 0.771 344 G HN 0.421 nan 8.290 nan 0.000 0.545 345 L N -0.250 120.962 121.223 -0.018 0.000 2.093 345 L HA 0.061 4.400 4.340 -0.001 0.000 0.208 345 L C 2.830 179.696 176.870 -0.006 0.000 1.085 345 L CA 0.505 55.345 54.840 0.000 0.000 0.755 345 L CB -0.350 41.686 42.059 -0.037 0.000 0.904 345 L HN 0.195 nan 8.230 nan 0.000 0.435 346 L N -1.133 120.058 121.223 -0.053 0.000 2.131 346 L HA -0.092 4.248 4.340 -0.001 0.000 0.206 346 L C 2.598 179.481 176.870 0.021 0.000 1.087 346 L CA 0.896 55.704 54.840 -0.053 0.000 0.767 346 L CB -0.738 41.229 42.059 -0.154 0.000 0.917 346 L HN 0.182 nan 8.230 nan 0.000 0.441 347 T N -0.300 114.264 114.554 0.016 0.000 2.684 347 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 347 T C 1.803 176.523 174.700 0.033 0.000 1.036 347 T CA 1.753 63.871 62.100 0.029 0.000 1.148 347 T CB -0.335 68.541 68.868 0.013 0.000 0.863 347 T HN 0.347 nan 8.240 nan 0.000 0.436 348 N N 0.983 119.703 118.700 0.034 0.000 2.142 348 N HA -0.079 4.660 4.740 -0.001 0.000 0.186 348 N C 2.068 177.613 175.510 0.059 0.000 1.023 348 N CA 0.972 54.047 53.050 0.042 0.000 0.852 348 N CB -0.266 38.249 38.487 0.048 0.000 0.998 348 N HN 0.271 nan 8.380 nan 0.000 0.424 349 L N 1.567 122.832 121.223 0.071 0.000 2.017 349 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 349 L C 2.452 179.379 176.870 0.096 0.000 1.073 349 L CA 2.121 57.014 54.840 0.089 0.000 0.745 349 L CB -1.069 41.051 42.059 0.102 0.000 0.894 349 L HN 0.195 nan 8.230 nan 0.000 0.432 350 A N -0.724 122.158 122.820 0.105 0.000 1.883 350 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 350 A C 2.018 179.647 177.584 0.074 0.000 1.186 350 A CA 2.041 54.153 52.037 0.126 0.000 0.624 350 A CB -0.979 18.121 19.000 0.167 0.000 0.822 350 A HN 0.565 nan 8.150 nan 0.000 0.444 351 D N -0.769 119.651 120.400 0.034 0.000 2.144 351 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 351 D C 2.202 178.522 176.300 0.033 0.000 0.984 351 D CA 1.027 55.024 54.000 -0.004 0.000 0.834 351 D CB -0.285 40.505 40.800 -0.018 0.000 0.955 351 D HN 0.453 nan 8.370 nan 0.000 0.465 352 R N 0.464 121.005 120.500 0.068 0.000 2.090 352 R HA -0.011 4.328 4.340 -0.001 0.000 0.228 352 R C 2.143 178.547 176.300 0.174 0.000 1.110 352 R CA 0.711 56.878 56.100 0.112 0.000 0.973 352 R CB -0.014 30.357 30.300 0.117 0.000 0.869 352 R HN 0.287 nan 8.270 nan 0.000 0.440 353 E N 0.531 120.810 120.200 0.132 0.000 2.118 353 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 353 E C 1.805 178.494 176.600 0.149 0.000 0.992 353 E CA 0.835 57.315 56.400 0.133 0.000 0.804 353 E CB -0.052 29.706 29.700 0.097 0.000 0.741 353 E HN 0.079 nan 8.360 nan 0.000 0.458 354 L N 0.719 122.003 121.223 0.101 0.000 2.131 354 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 354 L C 2.154 179.062 176.870 0.063 0.000 1.092 354 L CA 1.283 56.162 54.840 0.065 0.000 0.759 354 L CB -0.398 41.642 42.059 -0.032 0.000 0.903 354 L HN -0.042 nan 8.230 nan 0.000 0.435 355 V N -0.760 119.188 119.914 0.056 0.000 2.343 355 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 355 V C 2.527 178.609 176.094 -0.020 0.000 1.051 355 V CA 1.831 64.130 62.300 -0.003 0.000 1.036 355 V CB -0.936 30.858 31.823 -0.048 0.000 0.654 355 V HN 0.531 nan 8.190 nan 0.000 0.451 356 H N -1.059 118.043 119.070 0.052 0.000 2.423 356 H HA -0.060 4.496 4.556 -0.001 0.000 0.297 356 H C 2.240 177.635 175.328 0.112 0.000 1.075 356 H CA 1.815 57.907 56.048 0.072 0.000 1.342 356 H CB 0.038 29.835 29.762 0.058 0.000 1.395 356 H HN 0.376 nan 8.280 nan 0.000 0.530 357 M N 0.615 120.344 119.600 0.214 0.000 2.132 357 M HA -0.119 4.361 4.480 -0.001 0.000 0.263 357 M C 2.067 178.518 176.300 0.252 0.000 1.065 357 M CA 1.269 56.710 55.300 0.236 0.000 1.122 357 M CB -0.053 32.647 32.600 0.168 0.000 1.365 357 M HN 0.116 nan 8.290 nan 0.000 0.411 358 I N 0.328 120.974 120.570 0.128 0.000 2.208 358 I HA -0.360 3.809 4.170 -0.001 0.000 0.245 358 I C 2.340 178.481 176.117 0.039 0.000 1.097 358 I CA 1.355 62.691 61.300 0.060 0.000 1.363 358 I CB -0.775 37.245 38.000 0.033 0.000 1.051 358 I HN 0.488 nan 8.210 nan 0.000 0.413 359 N N -0.004 118.733 118.700 0.062 0.000 2.188 359 N HA -0.228 4.511 4.740 -0.001 0.000 0.184 359 N C 1.829 177.385 175.510 0.077 0.000 1.018 359 N CA 1.301 54.381 53.050 0.050 0.000 0.858 359 N CB -0.093 38.414 38.487 0.034 0.000 0.989 359 N HN 0.441 nan 8.380 nan 0.000 0.426 360 W N 2.215 123.488 121.300 -0.046 0.000 2.355 360 W HA -0.123 4.536 4.660 -0.001 0.000 0.309 360 W C 2.315 178.738 176.519 -0.160 0.000 1.206 360 W CA 2.244 59.547 57.345 -0.068 0.000 1.284 360 W CB -0.588 28.844 29.460 -0.048 0.000 1.145 360 W HN 0.060 nan 8.180 nan 0.000 0.502 361 A N 1.115 123.694 122.820 -0.401 0.000 1.903 361 A HA -0.301 4.018 4.320 -0.001 0.000 0.219 361 A C 1.979 179.063 177.584 -0.834 0.000 1.191 361 A CA 2.413 53.822 52.037 -1.047 0.000 0.638 361 A CB -0.940 17.470 19.000 -0.982 0.000 0.823 361 A HN 0.450 nan 8.150 nan 0.000 0.451 362 K N -0.804 119.406 120.400 -0.316 0.000 2.280 362 K HA -0.089 4.230 4.320 -0.001 0.000 0.202 362 K C 1.591 178.148 176.600 -0.072 0.000 1.047 362 K CA 1.030 57.304 56.287 -0.022 0.000 0.942 362 K CB -0.089 32.437 32.500 0.043 0.000 0.739 362 K HN 0.454 nan 8.250 nan 0.000 0.457 363 R N 0.561 120.938 120.500 -0.205 0.000 2.334 363 R HA 0.115 4.455 4.340 -0.001 0.000 0.216 363 R C 0.213 176.360 176.300 -0.255 0.000 0.905 363 R CA 0.060 56.057 56.100 -0.172 0.000 1.064 363 R CB 0.186 30.412 30.300 -0.123 0.000 1.046 363 R HN -0.082 nan 8.270 nan 0.000 0.508 364 V N 4.920 124.575 119.914 -0.432 0.000 2.439 364 V HA 0.104 4.223 4.120 -0.001 0.000 0.271 364 V C -2.045 173.961 176.094 -0.146 0.000 1.040 364 V CA -1.528 60.532 62.300 -0.400 0.000 1.002 364 V CB 0.746 32.170 31.823 -0.666 0.000 1.000 364 V HN -0.026 nan 8.190 nan 0.000 0.477 365 P HA 0.138 nan 4.420 nan 0.000 0.260 365 P C 1.016 178.323 177.300 0.012 0.000 1.172 365 P CA 1.583 64.666 63.100 -0.027 0.000 0.760 365 P CB 0.395 32.075 31.700 -0.032 0.000 0.773 366 G N 2.570 111.419 108.800 0.082 0.000 2.254 366 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.225 366 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.225 366 G C 0.821 175.884 174.900 0.271 0.000 1.003 366 G CA 0.149 45.366 45.100 0.195 0.000 0.622 366 G HN 0.495 nan 8.290 nan 0.000 0.507 367 F N 2.237 122.191 119.950 0.008 0.000 2.113 367 F HA 0.065 4.591 4.527 -0.001 0.000 0.297 367 F C 2.633 178.429 175.800 -0.007 0.000 1.103 367 F CA 2.810 60.799 58.000 -0.019 0.000 1.248 367 F CB -0.089 38.836 39.000 -0.125 0.000 0.999 367 F HN 0.444 nan 8.300 nan 0.000 0.475 368 V N -2.656 117.283 119.914 0.041 0.000 3.510 368 V HA -0.068 4.052 4.120 -0.001 0.000 0.270 368 V C 1.349 177.371 176.094 -0.120 0.000 1.201 368 V CA 1.437 63.699 62.300 -0.063 0.000 1.166 368 V CB -0.887 30.950 31.823 0.023 0.000 0.825 368 V HN 0.188 nan 8.190 nan 0.000 0.484 369 D N 1.071 121.399 120.400 -0.119 0.000 2.312 369 D HA 0.112 4.751 4.640 -0.001 0.000 0.211 369 D C 0.963 177.095 176.300 -0.279 0.000 0.964 369 D CA 0.630 54.498 54.000 -0.220 0.000 0.877 369 D CB 0.027 40.603 40.800 -0.374 0.000 0.924 369 D HN 0.461 nan 8.370 nan 0.000 0.515 370 L N 0.999 122.062 121.223 -0.266 0.000 2.453 370 L HA 0.138 4.477 4.340 -0.001 0.000 0.261 370 L C 1.293 178.018 176.870 -0.242 0.000 1.179 370 L CA -0.624 54.052 54.840 -0.273 0.000 0.813 370 L CB 0.474 42.347 42.059 -0.309 0.000 1.110 370 L HN -0.051 nan 8.230 nan 0.000 0.466 371 T N -1.580 112.850 114.554 -0.207 0.000 2.855 371 T HA -0.006 4.343 4.350 -0.001 0.000 0.322 371 T C 1.275 175.906 174.700 -0.114 0.000 1.088 371 T CA -0.439 61.580 62.100 -0.135 0.000 1.104 371 T CB 0.684 69.494 68.868 -0.096 0.000 0.996 371 T HN 0.557 nan 8.240 nan 0.000 0.549 372 L N 0.859 122.048 121.223 -0.056 0.000 2.043 372 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 372 L C 2.811 179.700 176.870 0.032 0.000 1.075 372 L CA 2.287 57.112 54.840 -0.025 0.000 0.752 372 L CB -0.808 41.257 42.059 0.010 0.000 0.891 372 L HN 0.952 nan 8.230 nan 0.000 0.432 373 H N -0.169 118.906 119.070 0.007 0.000 2.387 373 H HA -0.200 4.355 4.556 -0.001 0.000 0.299 373 H C 1.563 176.971 175.328 0.134 0.000 1.099 373 H CA 2.083 58.203 56.048 0.121 0.000 1.315 373 H CB 0.141 29.950 29.762 0.079 0.000 1.380 373 H HN 0.416 nan 8.280 nan 0.000 0.513 374 D N 0.425 120.843 120.400 0.030 0.000 2.137 374 D HA -0.087 4.552 4.640 -0.001 0.000 0.202 374 D C 2.489 178.832 176.300 0.072 0.000 0.970 374 D CA 0.566 54.550 54.000 -0.027 0.000 0.837 374 D CB -0.222 40.318 40.800 -0.432 0.000 0.981 374 D HN 0.508 nan 8.370 nan 0.000 0.475 375 Q N 0.344 120.049 119.800 -0.158 0.000 2.096 375 Q HA -0.151 4.188 4.340 -0.001 0.000 0.208 375 Q C 2.302 178.357 176.000 0.092 0.000 0.993 375 Q CA 1.306 56.957 55.803 -0.254 0.000 0.862 375 Q CB -0.164 28.346 28.738 -0.381 0.000 0.915 375 Q HN 0.167 nan 8.270 nan 0.000 0.416 376 V N 0.375 120.290 119.914 0.003 0.000 2.358 376 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 376 V C 2.280 178.366 176.094 -0.013 0.000 1.047 376 V CA 1.958 64.189 62.300 -0.115 0.000 1.035 376 V CB -0.849 30.686 31.823 -0.481 0.000 0.658 376 V HN 0.520 nan 8.190 nan 0.000 0.452 377 H N 0.140 119.255 119.070 0.075 0.000 2.319 377 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 377 H C 2.271 177.709 175.328 0.182 0.000 1.092 377 H CA 2.155 58.328 56.048 0.209 0.000 1.302 377 H CB -0.009 29.931 29.762 0.298 0.000 1.373 377 H HN 0.335 nan 8.280 nan 0.000 0.497 378 L N 0.277 121.630 121.223 0.216 0.000 2.017 378 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 378 L C 2.999 179.948 176.870 0.131 0.000 1.073 378 L CA 0.855 55.784 54.840 0.149 0.000 0.745 378 L CB -0.434 41.837 42.059 0.354 0.000 0.894 378 L HN 0.252 nan 8.230 nan 0.000 0.432 379 L N -0.317 121.031 121.223 0.209 0.000 2.056 379 L HA -0.221 4.119 4.340 -0.001 0.000 0.207 379 L C 2.658 179.660 176.870 0.219 0.000 1.078 379 L CA 1.235 56.194 54.840 0.198 0.000 0.749 379 L CB -0.422 41.744 42.059 0.178 0.000 0.901 379 L HN 0.333 nan 8.230 nan 0.000 0.433 380 E N -0.434 119.847 120.200 0.135 0.000 2.118 380 E HA -0.288 4.061 4.350 -0.001 0.000 0.195 380 E C 2.240 178.956 176.600 0.193 0.000 0.992 380 E CA 1.606 58.132 56.400 0.209 0.000 0.804 380 E CB 0.020 29.799 29.700 0.132 0.000 0.741 380 E HN 0.382 nan 8.360 nan 0.000 0.458 381 S N -0.898 114.787 115.700 -0.025 0.000 2.446 381 S HA 0.109 4.578 4.470 -0.001 0.000 0.225 381 S C 1.745 176.289 174.600 -0.093 0.000 1.016 381 S CA 0.673 58.808 58.200 -0.108 0.000 0.943 381 S CB 0.237 63.275 63.200 -0.271 0.000 0.786 381 S HN 0.356 nan 8.310 nan 0.000 0.508 382 A N 1.075 123.883 122.820 -0.020 0.000 2.303 382 A HA 0.271 4.590 4.320 -0.001 0.000 0.217 382 A C 1.840 179.394 177.584 -0.049 0.000 1.205 382 A CA 0.190 52.206 52.037 -0.034 0.000 0.875 382 A CB -0.741 18.284 19.000 0.041 0.000 0.910 382 A HN 0.882 nan 8.150 nan 0.000 0.501 383 W N -0.599 120.707 121.300 0.009 0.000 2.358 383 W HA -0.151 4.508 4.660 -0.001 0.000 0.303 383 W C 1.206 177.730 176.519 0.009 0.000 1.208 383 W CA 1.139 58.494 57.345 0.017 0.000 1.274 383 W CB -1.063 28.407 29.460 0.017 0.000 1.138 383 W HN 0.282 nan 8.180 nan 0.000 0.515 384 L N 1.904 122.542 121.223 -0.975 0.000 2.072 384 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 384 L C 2.552 179.216 176.870 -0.344 0.000 1.079 384 L CA 2.108 56.445 54.840 -0.839 0.000 0.752 384 L CB -1.042 40.273 42.059 -1.240 0.000 0.906 384 L HN -0.036 nan 8.230 nan 0.000 0.436 385 E N -0.367 119.658 120.200 -0.292 0.000 2.130 385 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 385 E C 2.230 178.782 176.600 -0.079 0.000 0.998 385 E CA 1.814 58.124 56.400 -0.149 0.000 0.806 385 E CB -0.270 29.364 29.700 -0.110 0.000 0.738 385 E HN 0.562 nan 8.360 nan 0.000 0.459 386 I N 0.760 121.290 120.570 -0.065 0.000 2.252 386 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 386 I C 2.278 178.373 176.117 -0.037 0.000 1.102 386 I CA 0.884 62.148 61.300 -0.060 0.000 1.385 386 I CB -0.125 37.844 38.000 -0.051 0.000 1.064 386 I HN 0.104 nan 8.210 nan 0.000 0.414 387 L N -0.338 120.890 121.223 0.008 0.000 2.056 387 L HA -0.210 4.130 4.340 -0.001 0.000 0.207 387 L C 2.640 179.517 176.870 0.012 0.000 1.078 387 L CA 1.422 56.289 54.840 0.045 0.000 0.749 387 L CB -0.409 41.726 42.059 0.127 0.000 0.901 387 L HN 0.253 nan 8.230 nan 0.000 0.433 388 M N -0.694 118.893 119.600 -0.023 0.000 2.117 388 M HA -0.264 4.216 4.480 -0.001 0.000 0.262 388 M C 2.362 178.670 176.300 0.013 0.000 1.065 388 M CA 1.843 57.116 55.300 -0.045 0.000 1.114 388 M CB -0.332 32.221 32.600 -0.079 0.000 1.361 388 M HN 0.244 nan 8.290 nan 0.000 0.408 389 I N 0.081 120.697 120.570 0.077 0.000 2.439 389 I HA -0.139 4.031 4.170 -0.001 0.000 0.251 389 I C 2.231 178.577 176.117 0.382 0.000 1.139 389 I CA 1.217 62.662 61.300 0.242 0.000 1.438 389 I CB -0.325 37.827 38.000 0.253 0.000 1.085 389 I HN 0.279 nan 8.210 nan 0.000 0.427 390 G N 1.111 110.074 108.800 0.272 0.000 2.421 390 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.216 390 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.216 390 G C 1.556 176.520 174.900 0.107 0.000 1.171 390 G CA 0.878 46.134 45.100 0.260 0.000 0.775 390 G HN 0.383 nan 8.290 nan 0.000 0.543 391 L N 0.828 122.046 121.223 -0.008 0.000 1.990 391 L HA -0.101 4.239 4.340 -0.001 0.000 0.213 391 L C 2.889 179.675 176.870 -0.140 0.000 1.072 391 L CA 1.736 56.473 54.840 -0.172 0.000 0.755 391 L CB -0.650 41.205 42.059 -0.340 0.000 0.889 391 L HN 0.089 nan 8.230 nan 0.000 0.432 392 V N -0.860 119.035 119.914 -0.033 0.000 2.427 392 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 392 V C 2.145 178.319 176.094 0.132 0.000 1.051 392 V CA 1.943 64.242 62.300 -0.001 0.000 1.048 392 V CB -0.851 30.970 31.823 -0.004 0.000 0.666 392 V HN 0.761 nan 8.190 nan 0.000 0.456 393 W N 2.564 123.845 121.300 -0.033 0.000 2.355 393 W HA -0.225 4.434 4.660 -0.001 0.000 0.309 393 W C 2.536 178.916 176.519 -0.232 0.000 1.206 393 W CA 2.058 59.261 57.345 -0.236 0.000 1.284 393 W CB -0.105 28.831 29.460 -0.874 0.000 1.145 393 W HN 0.300 nan 8.180 nan 0.000 0.502 394 R N 0.111 120.438 120.500 -0.288 0.000 2.276 394 R HA 0.047 4.387 4.340 -0.001 0.000 0.203 394 R C 1.631 177.793 176.300 -0.229 0.000 1.017 394 R CA 1.347 57.223 56.100 -0.373 0.000 1.010 394 R CB -0.765 29.403 30.300 -0.221 0.000 0.900 394 R HN -0.090 nan 8.270 nan 0.000 0.469 395 S N 1.017 116.609 115.700 -0.180 0.000 2.562 395 S HA 0.101 4.571 4.470 -0.001 0.000 0.221 395 S C 1.616 176.171 174.600 -0.075 0.000 0.975 395 S CA 0.274 58.416 58.200 -0.096 0.000 0.918 395 S CB -0.032 63.073 63.200 -0.159 0.000 0.772 395 S HN 0.242 nan 8.310 nan 0.000 0.531 396 M N 1.344 120.841 119.600 -0.171 0.000 2.082 396 M HA -0.151 4.328 4.480 -0.001 0.000 0.258 396 M C 1.774 177.962 176.300 -0.186 0.000 1.069 396 M CA 1.391 56.593 55.300 -0.162 0.000 1.102 396 M CB -0.255 32.199 32.600 -0.243 0.000 1.336 396 M HN 0.125 nan 8.290 nan 0.000 0.404 397 E N -1.215 118.812 120.200 -0.288 0.000 2.445 397 E HA -0.001 4.348 4.350 -0.001 0.000 0.189 397 E C -0.302 175.910 176.600 -0.646 0.000 1.069 397 E CA 0.154 56.293 56.400 -0.435 0.000 0.871 397 E CB -0.539 28.860 29.700 -0.501 0.000 0.991 397 E HN 0.492 nan 8.360 nan 0.000 0.481 398 H N -0.341 118.660 119.070 -0.115 0.000 2.336 398 H HA 0.281 4.836 4.556 -0.001 0.000 0.230 398 H C -2.643 172.644 175.328 -0.067 0.000 1.426 398 H CA -2.496 53.501 56.048 -0.085 0.000 1.359 398 H CB 0.330 30.038 29.762 -0.089 0.000 1.555 398 H HN 0.193 nan 8.280 nan 0.000 0.512 399 P HA -0.061 nan 4.420 nan 0.000 0.263 399 P C 1.270 178.580 177.300 0.016 0.000 1.175 399 P CA 1.460 64.553 63.100 -0.011 0.000 0.761 399 P CB 0.563 32.248 31.700 -0.026 0.000 0.794 400 G N 1.628 110.437 108.800 0.015 0.000 2.184 400 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.264 400 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.264 400 G C -0.015 174.916 174.900 0.053 0.000 0.975 400 G CA 0.371 45.491 45.100 0.034 0.000 0.642 400 G HN 0.576 nan 8.290 nan 0.000 0.536 401 K N -0.720 119.705 120.400 0.041 0.000 2.435 401 K HA 0.750 5.069 4.320 -0.001 0.000 0.251 401 K C -0.444 176.130 176.600 -0.043 0.000 0.954 401 K CA -0.908 55.402 56.287 0.039 0.000 0.820 401 K CB 2.081 34.611 32.500 0.050 0.000 1.292 401 K HN 0.067 nan 8.250 nan 0.000 0.436 402 L N 2.984 124.153 121.223 -0.090 0.000 2.276 402 L HA 0.340 4.679 4.340 -0.001 0.000 0.286 402 L C -0.643 176.082 176.870 -0.243 0.000 1.024 402 L CA -0.920 53.738 54.840 -0.303 0.000 0.826 402 L CB 0.985 42.661 42.059 -0.639 0.000 1.211 402 L HN 0.366 nan 8.230 nan 0.000 0.422 403 L N 3.875 124.928 121.223 -0.284 0.000 2.384 403 L HA 0.184 4.523 4.340 -0.001 0.000 0.258 403 L C 0.675 177.416 176.870 -0.216 0.000 1.266 403 L CA 0.529 55.227 54.840 -0.236 0.000 1.162 403 L CB -0.391 41.475 42.059 -0.320 0.000 1.375 403 L HN 0.398 nan 8.230 nan 0.000 0.420 404 F N 2.347 122.225 119.950 -0.120 0.000 2.161 404 F HA -0.031 4.495 4.527 -0.001 0.000 0.300 404 F C 1.479 177.219 175.800 -0.100 0.000 1.089 404 F CA 1.222 59.170 58.000 -0.086 0.000 1.282 404 F CB -0.210 38.765 39.000 -0.042 0.000 1.010 404 F HN 0.558 nan 8.300 nan 0.000 0.485 405 A N -1.927 120.917 122.820 0.039 0.000 2.612 405 A HA 0.504 4.823 4.320 -0.001 0.000 0.293 405 A C -2.144 175.313 177.584 -0.211 0.000 1.075 405 A CA -1.094 50.868 52.037 -0.125 0.000 0.680 405 A CB 0.469 19.433 19.000 -0.061 0.000 1.279 405 A HN -0.168 nan 8.150 nan 0.000 0.411 406 P HA -0.126 nan 4.420 nan 0.000 0.221 406 P C 0.652 177.885 177.300 -0.111 0.000 1.145 406 P CA 1.736 64.645 63.100 -0.319 0.000 0.795 406 P CB 0.081 31.503 31.700 -0.462 0.000 0.775 407 N N -1.066 117.614 118.700 -0.034 0.000 2.238 407 N HA 0.102 4.841 4.740 -0.001 0.000 0.222 407 N C -0.135 175.498 175.510 0.205 0.000 1.133 407 N CA -0.063 53.084 53.050 0.161 0.000 0.854 407 N CB -0.111 38.544 38.487 0.279 0.000 1.041 407 N HN 0.078 nan 8.380 nan 0.000 0.510 408 L N 0.627 121.912 121.223 0.102 0.000 2.448 408 L HA 0.446 4.786 4.340 -0.001 0.000 0.257 408 L C -1.596 175.339 176.870 0.110 0.000 1.504 408 L CA -0.296 54.611 54.840 0.112 0.000 0.852 408 L CB 0.870 43.009 42.059 0.134 0.000 1.051 408 L HN 0.126 nan 8.230 nan 0.000 0.518 409 L N 2.915 124.174 121.223 0.059 0.000 2.262 409 L HA 0.625 4.964 4.340 -0.001 0.000 0.288 409 L C -1.320 175.608 176.870 0.097 0.000 1.035 409 L CA -0.290 54.572 54.840 0.035 0.000 0.820 409 L CB 0.677 42.693 42.059 -0.072 0.000 1.204 409 L HN 0.390 nan 8.230 nan 0.000 0.424 410 L N 3.747 125.089 121.223 0.199 0.000 2.342 410 L HA 0.558 4.897 4.340 -0.001 0.000 0.271 410 L C -0.818 176.236 176.870 0.308 0.000 1.008 410 L CA -1.000 53.996 54.840 0.260 0.000 0.818 410 L CB 2.024 44.322 42.059 0.397 0.000 1.296 410 L HN 0.580 nan 8.230 nan 0.000 0.427 411 D N -0.165 120.388 120.400 0.255 0.000 2.442 411 D HA 0.256 4.896 4.640 -0.001 0.000 0.254 411 D C 0.881 177.349 176.300 0.280 0.000 1.069 411 D CA -0.954 53.202 54.000 0.260 0.000 1.017 411 D CB 0.788 41.665 40.800 0.130 0.000 1.172 411 D HN 0.534 nan 8.370 nan 0.000 0.561 412 R N 0.481 121.131 120.500 0.250 0.000 2.117 412 R HA -0.225 4.115 4.340 -0.001 0.000 0.243 412 R C 0.799 177.028 176.300 -0.118 0.000 1.143 412 R CA 1.354 57.507 56.100 0.088 0.000 0.968 412 R CB -0.867 29.507 30.300 0.124 0.000 0.863 412 R HN 0.319 nan 8.270 nan 0.000 0.444 413 N N 1.407 120.080 118.700 -0.044 0.000 2.104 413 N HA -0.208 4.531 4.740 -0.001 0.000 0.190 413 N C 1.625 177.064 175.510 -0.118 0.000 1.024 413 N CA 1.853 54.862 53.050 -0.069 0.000 0.853 413 N CB -0.365 38.106 38.487 -0.028 0.000 1.008 413 N HN 0.564 nan 8.380 nan 0.000 0.424 414 Q N -0.444 119.291 119.800 -0.109 0.000 2.432 414 Q HA 0.141 4.480 4.340 -0.001 0.000 0.205 414 Q C 1.991 177.805 176.000 -0.311 0.000 0.945 414 Q CA 0.739 56.464 55.803 -0.130 0.000 0.924 414 Q CB 0.048 28.769 28.738 -0.028 0.000 1.016 414 Q HN 0.452 nan 8.270 nan 0.000 0.503 415 G N 1.439 109.857 108.800 -0.637 0.000 2.408 415 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.215 415 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.215 415 G C 1.255 175.781 174.900 -0.623 0.000 1.156 415 G CA 0.119 44.442 45.100 -1.294 0.000 0.793 415 G HN 0.154 nan 8.290 nan 0.000 0.535 416 K N 0.955 121.125 120.400 -0.383 0.000 2.160 416 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 416 K C 2.608 179.105 176.600 -0.172 0.000 1.047 416 K CA 1.262 57.419 56.287 -0.217 0.000 0.930 416 K CB -0.194 32.219 32.500 -0.143 0.000 0.720 416 K HN 0.331 nan 8.250 nan 0.000 0.450 417 S N 0.549 116.142 115.700 -0.179 0.000 2.528 417 S HA -0.076 4.394 4.470 -0.001 0.000 0.244 417 S C 0.900 175.437 174.600 -0.106 0.000 0.982 417 S CA 0.410 58.533 58.200 -0.128 0.000 0.953 417 S CB -0.145 62.981 63.200 -0.123 0.000 0.754 417 S HN 0.024 nan 8.310 nan 0.000 0.529 418 V N 0.562 120.404 119.914 -0.120 0.000 3.547 418 V HA 0.494 4.613 4.120 -0.001 0.000 0.289 418 V C 0.049 176.114 176.094 -0.048 0.000 1.226 418 V CA -1.020 61.245 62.300 -0.058 0.000 0.966 418 V CB 1.331 33.146 31.823 -0.013 0.000 1.255 418 V HN 0.289 nan 8.190 nan 0.000 0.466 419 E N 0.304 120.504 120.200 -0.000 0.000 2.141 419 E HA 0.432 4.782 4.350 -0.001 0.000 0.259 419 E C 0.480 177.034 176.600 -0.077 0.000 0.883 419 E CA 0.404 56.798 56.400 -0.010 0.000 0.744 419 E CB 0.772 30.494 29.700 0.036 0.000 1.150 419 E HN 0.941 nan 8.360 nan 0.000 0.420 420 G N 4.884 113.601 108.800 -0.139 0.000 2.225 420 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.254 420 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.254 420 G C 0.922 175.626 174.900 -0.326 0.000 0.988 420 G CA 0.658 45.632 45.100 -0.212 0.000 0.625 420 G HN 0.609 nan 8.290 nan 0.000 0.527 421 M N 0.919 120.301 119.600 -0.362 0.000 2.619 421 M HA 0.259 4.738 4.480 -0.001 0.000 0.251 421 M C 2.115 178.400 176.300 -0.026 0.000 1.106 421 M CA 1.623 56.788 55.300 -0.225 0.000 1.086 421 M CB -0.237 32.345 32.600 -0.030 0.000 1.465 421 M HN 0.201 nan 8.290 nan 0.000 0.506 422 V N 2.100 121.951 119.914 -0.105 0.000 2.231 422 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 422 V C 2.665 178.790 176.094 0.052 0.000 1.054 422 V CA 2.449 64.706 62.300 -0.073 0.000 1.015 422 V CB -1.582 30.190 31.823 -0.085 0.000 0.638 422 V HN 0.609 nan 8.190 nan 0.000 0.444 423 E N 0.798 121.011 120.200 0.022 0.000 2.153 423 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 423 E C 2.181 178.829 176.600 0.081 0.000 0.988 423 E CA 1.647 58.076 56.400 0.049 0.000 0.811 423 E CB -0.579 29.136 29.700 0.025 0.000 0.746 423 E HN 0.632 nan 8.360 nan 0.000 0.466 424 I N 0.341 120.953 120.570 0.070 0.000 2.252 424 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 424 I C 2.413 178.620 176.117 0.150 0.000 1.102 424 I CA 0.953 62.298 61.300 0.075 0.000 1.385 424 I CB -0.388 37.635 38.000 0.038 0.000 1.064 424 I HN -0.100 nan 8.210 nan 0.000 0.414 425 F N 1.462 121.422 119.950 0.018 0.000 2.091 425 F HA -0.333 4.194 4.527 -0.001 0.000 0.299 425 F C 2.397 178.210 175.800 0.022 0.000 1.103 425 F CA 1.758 59.783 58.000 0.042 0.000 1.228 425 F CB -0.204 38.828 39.000 0.054 0.000 0.984 425 F HN 0.141 nan 8.300 nan 0.000 0.477 426 D N -0.267 120.262 120.400 0.214 0.000 2.117 426 D HA -0.186 4.454 4.640 -0.001 0.000 0.197 426 D C 2.353 178.703 176.300 0.084 0.000 0.987 426 D CA 1.311 55.385 54.000 0.123 0.000 0.829 426 D CB -0.290 40.568 40.800 0.096 0.000 0.961 426 D HN 0.318 nan 8.370 nan 0.000 0.460 427 M N 0.177 119.842 119.600 0.109 0.000 2.080 427 M HA -0.152 4.327 4.480 -0.001 0.000 0.260 427 M C 2.397 178.750 176.300 0.089 0.000 1.068 427 M CA 1.140 56.543 55.300 0.171 0.000 1.109 427 M CB -0.268 32.458 32.600 0.210 0.000 1.342 427 M HN -0.002 nan 8.290 nan 0.000 0.405 428 L N -0.110 121.108 121.223 -0.008 0.000 2.046 428 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 428 L C 2.353 179.152 176.870 -0.118 0.000 1.077 428 L CA 1.132 55.908 54.840 -0.107 0.000 0.747 428 L CB -0.638 41.293 42.059 -0.213 0.000 0.896 428 L HN 0.303 nan 8.230 nan 0.000 0.432 429 L N -0.495 120.678 121.223 -0.083 0.000 2.046 429 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 429 L C 2.849 179.684 176.870 -0.058 0.000 1.077 429 L CA 1.292 56.092 54.840 -0.067 0.000 0.747 429 L CB -0.681 41.371 42.059 -0.011 0.000 0.896 429 L HN 0.252 nan 8.230 nan 0.000 0.432 430 A N -0.594 122.204 122.820 -0.037 0.000 1.902 430 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 430 A C 2.354 179.876 177.584 -0.102 0.000 1.181 430 A CA 2.271 54.277 52.037 -0.053 0.000 0.623 430 A CB -0.924 18.052 19.000 -0.041 0.000 0.818 430 A HN 0.420 nan 8.150 nan 0.000 0.443 431 T N -0.599 113.881 114.554 -0.122 0.000 2.746 431 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 431 T C 2.223 176.689 174.700 -0.390 0.000 1.039 431 T CA 1.582 63.512 62.100 -0.284 0.000 1.142 431 T CB -0.369 68.329 68.868 -0.285 0.000 0.866 431 T HN 0.463 nan 8.240 nan 0.000 0.444 432 S N 0.845 116.410 115.700 -0.224 0.000 2.359 432 S HA -0.139 4.331 4.470 -0.001 0.000 0.224 432 S C 2.393 176.965 174.600 -0.048 0.000 1.035 432 S CA 1.556 59.684 58.200 -0.120 0.000 1.018 432 S CB -0.517 62.628 63.200 -0.092 0.000 0.876 432 S HN 0.492 nan 8.310 nan 0.000 0.448 433 S N 1.065 116.730 115.700 -0.060 0.000 2.359 433 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 433 S C 1.881 176.480 174.600 -0.001 0.000 1.035 433 S CA 1.495 59.679 58.200 -0.027 0.000 1.018 433 S CB -0.466 62.714 63.200 -0.033 0.000 0.876 433 S HN 0.496 nan 8.310 nan 0.000 0.448 434 R N 0.926 121.405 120.500 -0.035 0.000 2.096 434 R HA -0.096 4.244 4.340 -0.001 0.000 0.240 434 R C 1.807 178.210 176.300 0.172 0.000 1.139 434 R CA 1.649 57.757 56.100 0.014 0.000 0.952 434 R CB -0.777 29.489 30.300 -0.057 0.000 0.854 434 R HN 0.305 nan 8.270 nan 0.000 0.436 435 F N 0.666 120.640 119.950 0.040 0.000 2.102 435 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 435 F C 2.475 178.298 175.800 0.038 0.000 1.105 435 F CA 1.548 59.590 58.000 0.069 0.000 1.239 435 F CB -1.026 38.043 39.000 0.115 0.000 0.991 435 F HN 0.133 nan 8.300 nan 0.000 0.474 436 R N 0.370 120.983 120.500 0.189 0.000 2.080 436 R HA -0.237 4.102 4.340 -0.001 0.000 0.236 436 R C 2.378 178.710 176.300 0.054 0.000 1.137 436 R CA 1.939 58.076 56.100 0.063 0.000 0.943 436 R CB -0.598 29.703 30.300 0.002 0.000 0.846 436 R HN 0.295 nan 8.270 nan 0.000 0.431 437 M N 0.235 119.869 119.600 0.056 0.000 2.088 437 M HA -0.260 4.219 4.480 -0.001 0.000 0.256 437 M C 1.965 178.299 176.300 0.058 0.000 1.071 437 M CA 2.070 57.396 55.300 0.043 0.000 1.097 437 M CB -0.068 32.554 32.600 0.037 0.000 1.315 437 M HN 0.262 nan 8.290 nan 0.000 0.406 438 M N -0.268 119.391 119.600 0.098 0.000 2.557 438 M HA -0.056 4.423 4.480 -0.001 0.000 0.259 438 M C 0.508 176.852 176.300 0.072 0.000 1.086 438 M CA 0.577 55.932 55.300 0.093 0.000 1.096 438 M CB -0.512 32.172 32.600 0.140 0.000 1.424 438 M HN 0.519 nan 8.290 nan 0.000 0.488 439 N N 1.405 120.149 118.700 0.073 0.000 2.758 439 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 439 N C -0.718 174.833 175.510 0.067 0.000 1.076 439 N CA 0.099 53.181 53.050 0.053 0.000 0.696 439 N CB -1.317 37.187 38.487 0.029 0.000 0.979 439 N HN 0.280 nan 8.380 nan 0.000 0.550 440 L N 0.575 121.848 121.223 0.083 0.000 2.640 440 L HA -0.017 4.322 4.340 -0.001 0.000 0.280 440 L C 0.562 177.534 176.870 0.170 0.000 1.229 440 L CA 1.056 55.924 54.840 0.048 0.000 0.919 440 L CB 0.397 42.382 42.059 -0.123 0.000 1.168 440 L HN 0.211 nan 8.230 nan 0.000 0.496 441 Q N 3.595 123.444 119.800 0.082 0.000 2.227 441 Q HA 0.267 4.606 4.340 -0.001 0.000 0.245 441 Q C 1.076 177.091 176.000 0.025 0.000 0.926 441 Q CA 0.376 56.248 55.803 0.115 0.000 0.895 441 Q CB 1.244 30.009 28.738 0.045 0.000 1.230 441 Q HN 0.874 nan 8.270 nan 0.000 0.450 442 G N 1.439 110.299 108.800 0.101 0.000 2.442 442 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 442 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 442 G C 0.951 175.786 174.900 -0.107 0.000 1.141 442 G CA 0.762 45.794 45.100 -0.112 0.000 0.763 442 G HN 0.512 nan 8.290 nan 0.000 0.554 443 E N 0.767 120.945 120.200 -0.037 0.000 2.106 443 E HA -0.019 4.331 4.350 -0.001 0.000 0.192 443 E C 2.415 178.970 176.600 -0.075 0.000 0.984 443 E CA 1.068 57.446 56.400 -0.036 0.000 0.806 443 E CB -0.196 29.502 29.700 -0.004 0.000 0.750 443 E HN 0.601 nan 8.360 nan 0.000 0.458 444 E N -0.212 119.937 120.200 -0.085 0.000 2.072 444 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 444 E C 1.850 178.342 176.600 -0.179 0.000 0.985 444 E CA 0.881 57.218 56.400 -0.105 0.000 0.801 444 E CB -0.255 29.392 29.700 -0.088 0.000 0.750 444 E HN 0.265 nan 8.360 nan 0.000 0.452 445 F N 2.008 121.691 119.950 -0.445 0.000 2.095 445 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 445 F C 2.227 177.785 175.800 -0.404 0.000 1.104 445 F CA 1.576 59.214 58.000 -0.603 0.000 1.232 445 F CB -0.455 37.798 39.000 -1.246 0.000 0.987 445 F HN -0.086 nan 8.300 nan 0.000 0.475 446 V N -1.211 118.370 119.914 -0.555 0.000 2.407 446 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 446 V C 2.374 178.307 176.094 -0.269 0.000 1.055 446 V CA 1.785 63.803 62.300 -0.470 0.000 1.049 446 V CB -1.966 29.755 31.823 -0.170 0.000 0.662 446 V HN 0.541 nan 8.190 nan 0.000 0.455 447 C N 0.281 119.470 119.300 -0.186 0.000 2.429 447 C HA -0.017 4.442 4.460 -0.001 0.000 0.277 447 C C 2.798 177.717 174.990 -0.118 0.000 1.262 447 C CA 1.202 60.156 59.018 -0.106 0.000 1.733 447 C CB -1.325 26.373 27.740 -0.069 0.000 2.010 447 C HN 0.607 nan 8.230 nan 0.000 0.483 448 L N 0.485 121.600 121.223 -0.180 0.000 2.042 448 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 448 L C 2.770 179.554 176.870 -0.143 0.000 1.076 448 L CA 1.582 56.341 54.840 -0.135 0.000 0.749 448 L CB -0.718 41.259 42.059 -0.136 0.000 0.893 448 L HN 0.413 nan 8.230 nan 0.000 0.432 449 K N -0.331 119.884 120.400 -0.308 0.000 2.057 449 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 449 K C 2.272 178.931 176.600 0.098 0.000 1.049 449 K CA 1.621 57.766 56.287 -0.236 0.000 0.931 449 K CB -0.024 32.143 32.500 -0.555 0.000 0.714 449 K HN 0.198 nan 8.250 nan 0.000 0.440 450 S N 1.303 117.082 115.700 0.132 0.000 2.382 450 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 450 S C 1.939 176.563 174.600 0.041 0.000 1.027 450 S CA 1.049 59.316 58.200 0.112 0.000 0.991 450 S CB -0.173 63.033 63.200 0.009 0.000 0.823 450 S HN 0.227 nan 8.310 nan 0.000 0.469 451 I N 1.123 121.703 120.570 0.015 0.000 2.252 451 I HA -0.155 4.015 4.170 -0.001 0.000 0.245 451 I C 2.025 178.159 176.117 0.027 0.000 1.102 451 I CA 1.071 62.379 61.300 0.014 0.000 1.385 451 I CB -0.292 37.714 38.000 0.011 0.000 1.064 451 I HN 0.246 nan 8.210 nan 0.000 0.414 452 I N 0.151 120.742 120.570 0.035 0.000 2.208 452 I HA -0.323 3.847 4.170 -0.001 0.000 0.245 452 I C 2.517 178.667 176.117 0.053 0.000 1.097 452 I CA 1.301 62.623 61.300 0.037 0.000 1.363 452 I CB -0.271 37.745 38.000 0.027 0.000 1.051 452 I HN 0.266 nan 8.210 nan 0.000 0.413 453 L N 0.630 121.914 121.223 0.101 0.000 2.017 453 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 453 L C 2.225 179.147 176.870 0.088 0.000 1.073 453 L CA 1.896 56.801 54.840 0.109 0.000 0.745 453 L CB -0.394 41.705 42.059 0.066 0.000 0.894 453 L HN 0.125 nan 8.230 nan 0.000 0.432 454 L N -0.559 120.697 121.223 0.055 0.000 2.179 454 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 454 L C 2.371 179.221 176.870 -0.033 0.000 1.096 454 L CA 1.261 56.125 54.840 0.041 0.000 0.779 454 L CB -0.573 41.487 42.059 0.002 0.000 0.922 454 L HN 0.500 nan 8.230 nan 0.000 0.443 455 N N -0.752 117.927 118.700 -0.034 0.000 2.305 455 N HA -0.103 4.637 4.740 -0.001 0.000 0.179 455 N C 1.859 177.315 175.510 -0.091 0.000 1.019 455 N CA 0.798 53.805 53.050 -0.071 0.000 0.869 455 N CB 0.329 38.817 38.487 0.002 0.000 1.000 455 N HN 0.101 nan 8.380 nan 0.000 0.431 456 S N -0.222 115.449 115.700 -0.048 0.000 2.359 456 S HA -0.092 4.377 4.470 -0.001 0.000 0.224 456 S C 1.665 176.209 174.600 -0.093 0.000 1.035 456 S CA 1.518 59.690 58.200 -0.047 0.000 1.018 456 S CB -0.458 62.716 63.200 -0.044 0.000 0.876 456 S HN 0.596 nan 8.310 nan 0.000 0.448 457 G N -0.065 108.639 108.800 -0.161 0.000 3.088 457 G HA2 0.108 4.067 3.960 -0.001 0.000 0.217 457 G HA3 0.108 4.067 3.960 -0.001 0.000 0.217 457 G C 1.190 175.864 174.900 -0.377 0.000 1.159 457 G CA 0.104 45.066 45.100 -0.230 0.000 0.760 457 G HN 0.360 nan 8.290 nan 0.000 0.550 458 V N 0.304 119.915 119.914 -0.504 0.000 2.332 458 V HA -0.134 3.985 4.120 -0.001 0.000 0.248 458 V C 1.562 177.272 176.094 -0.640 0.000 1.055 458 V CA 1.313 63.150 62.300 -0.772 0.000 1.038 458 V CB -0.367 31.027 31.823 -0.714 0.000 0.651 458 V HN 0.476 nan 8.190 nan 0.000 0.450 459 Y N -0.000 120.214 120.300 -0.143 0.000 2.676 459 Y HA 0.365 4.914 4.550 -0.001 0.000 0.331 459 Y C 1.182 177.061 175.900 -0.036 0.000 1.128 459 Y CA 0.605 58.680 58.100 -0.042 0.000 1.360 459 Y CB 0.056 38.524 38.460 0.013 0.000 1.176 459 Y HN 0.179 nan 8.280 nan 0.000 0.518 460 T N -0.740 113.804 114.554 -0.017 0.000 3.941 460 T HA 0.208 4.558 4.350 -0.001 0.000 0.320 460 T C -0.143 174.411 174.700 -0.244 0.000 0.912 460 T CA -0.259 61.857 62.100 0.028 0.000 0.989 460 T CB -0.728 68.237 68.868 0.162 0.000 1.177 460 T HN -0.116 nan 8.240 nan 0.000 0.507 465 T N 0.486 115.042 114.554 0.003 0.000 2.689 465 T HA 0.501 4.851 4.350 -0.001 0.000 0.308 465 T C 1.394 176.089 174.700 -0.009 0.000 1.021 465 T CA -0.483 61.608 62.100 -0.014 0.000 0.973 465 T CB 0.236 69.081 68.868 -0.038 0.000 1.113 465 T HN 0.112 nan 8.240 nan 0.000 0.522 466 L N -0.426 120.786 121.223 -0.018 0.000 2.179 466 L HA 0.098 4.437 4.340 -0.001 0.000 0.208 466 L C 2.797 179.652 176.870 -0.025 0.000 1.096 466 L CA 0.880 55.712 54.840 -0.014 0.000 0.779 466 L CB -0.543 41.506 42.059 -0.017 0.000 0.922 466 L HN 0.610 nan 8.230 nan 0.000 0.443 467 K N 0.856 121.227 120.400 -0.048 0.000 2.025 467 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 467 K C 2.349 178.897 176.600 -0.087 0.000 1.049 467 K CA 1.843 58.086 56.287 -0.074 0.000 0.933 467 K CB -0.473 31.968 32.500 -0.098 0.000 0.714 467 K HN 0.250 nan 8.250 nan 0.000 0.438 468 S N 0.831 116.484 115.700 -0.079 0.000 2.400 468 S HA -0.158 4.311 4.470 -0.001 0.000 0.232 468 S C 1.915 176.520 174.600 0.009 0.000 1.025 468 S CA 1.242 59.404 58.200 -0.064 0.000 0.993 468 S CB -0.566 62.634 63.200 0.001 0.000 0.808 468 S HN 0.362 nan 8.310 nan 0.000 0.478 469 L N 1.086 122.322 121.223 0.022 0.000 2.141 469 L HA -0.030 4.310 4.340 -0.001 0.000 0.209 469 L C 2.515 179.414 176.870 0.047 0.000 1.094 469 L CA 1.928 56.800 54.840 0.053 0.000 0.763 469 L CB -0.884 41.201 42.059 0.043 0.000 0.908 469 L HN 0.385 nan 8.230 nan 0.000 0.437 470 E N -0.019 120.188 120.200 0.010 0.000 2.072 470 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 470 E C 1.960 178.566 176.600 0.011 0.000 0.985 470 E CA 0.764 57.167 56.400 0.005 0.000 0.801 470 E CB 0.012 29.693 29.700 -0.032 0.000 0.750 470 E HN 0.554 nan 8.360 nan 0.000 0.452 471 E N 1.206 121.383 120.200 -0.038 0.000 2.031 471 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 471 E C 2.031 178.668 176.600 0.061 0.000 0.994 471 E CA 0.974 57.339 56.400 -0.058 0.000 0.800 471 E CB -0.199 29.327 29.700 -0.290 0.000 0.752 471 E HN 0.278 nan 8.360 nan 0.000 0.447 472 K N 0.733 121.188 120.400 0.091 0.000 2.097 472 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 472 K C 1.990 178.583 176.600 -0.011 0.000 1.049 472 K CA 1.534 57.842 56.287 0.034 0.000 0.933 472 K CB -0.188 32.380 32.500 0.113 0.000 0.717 472 K HN 0.076 nan 8.250 nan 0.000 0.442 473 D N 0.481 120.944 120.400 0.106 0.000 2.117 473 D HA -0.209 4.430 4.640 -0.001 0.000 0.197 473 D C 1.982 178.350 176.300 0.113 0.000 0.987 473 D CA 1.273 55.359 54.000 0.144 0.000 0.829 473 D CB 0.035 40.906 40.800 0.118 0.000 0.961 473 D HN 0.278 nan 8.370 nan 0.000 0.460 474 H N 0.003 119.074 119.070 0.002 0.000 2.290 474 H HA -0.093 4.462 4.556 -0.001 0.000 0.298 474 H C 2.065 177.380 175.328 -0.022 0.000 1.087 474 H CA 2.141 58.182 56.048 -0.012 0.000 1.291 474 H CB -0.537 29.203 29.762 -0.036 0.000 1.369 474 H HN 0.228 nan 8.280 nan 0.000 0.492 475 I N 0.178 120.640 120.570 -0.181 0.000 2.151 475 I HA -0.381 3.789 4.170 -0.001 0.000 0.243 475 I C 2.395 178.377 176.117 -0.224 0.000 1.080 475 I CA 1.707 62.852 61.300 -0.258 0.000 1.339 475 I CB -0.429 37.454 38.000 -0.194 0.000 1.039 475 I HN 0.473 nan 8.210 nan 0.000 0.409 476 H N 0.706 119.748 119.070 -0.047 0.000 2.387 476 H HA -0.056 4.499 4.556 -0.001 0.000 0.299 476 H C 2.415 177.719 175.328 -0.041 0.000 1.090 476 H CA 1.187 57.219 56.048 -0.027 0.000 1.332 476 H CB -0.242 29.530 29.762 0.016 0.000 1.386 476 H HN 0.358 nan 8.280 nan 0.000 0.516 477 R N 0.152 120.679 120.500 0.045 0.000 2.075 477 R HA -0.049 4.290 4.340 -0.001 0.000 0.232 477 R C 2.429 178.695 176.300 -0.057 0.000 1.126 477 R CA 1.011 57.112 56.100 0.002 0.000 0.963 477 R CB -0.257 30.047 30.300 0.007 0.000 0.858 477 R HN 0.103 nan 8.270 nan 0.000 0.435 478 V N 1.805 121.624 119.914 -0.158 0.000 2.343 478 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 478 V C 2.406 178.456 176.094 -0.073 0.000 1.051 478 V CA 1.563 63.772 62.300 -0.152 0.000 1.036 478 V CB -0.493 31.177 31.823 -0.254 0.000 0.654 478 V HN 0.251 nan 8.190 nan 0.000 0.451 479 L N -0.138 121.057 121.223 -0.048 0.000 2.042 479 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 479 L C 2.427 179.307 176.870 0.017 0.000 1.076 479 L CA 1.671 56.513 54.840 0.003 0.000 0.749 479 L CB -0.758 41.332 42.059 0.051 0.000 0.893 479 L HN 0.331 nan 8.230 nan 0.000 0.432 480 D N -0.048 120.367 120.400 0.024 0.000 2.123 480 D HA -0.218 4.421 4.640 -0.001 0.000 0.196 480 D C 2.152 178.456 176.300 0.007 0.000 0.992 480 D CA 1.223 55.235 54.000 0.020 0.000 0.833 480 D CB -0.012 40.802 40.800 0.022 0.000 0.954 480 D HN 0.125 nan 8.370 nan 0.000 0.455 481 K N 0.255 120.650 120.400 -0.007 0.000 2.097 481 K HA -0.023 4.296 4.320 -0.001 0.000 0.206 481 K C 2.076 178.670 176.600 -0.010 0.000 1.049 481 K CA 0.657 56.936 56.287 -0.014 0.000 0.933 481 K CB -0.101 32.383 32.500 -0.026 0.000 0.717 481 K HN 0.123 nan 8.250 nan 0.000 0.442 482 I N -0.080 120.484 120.570 -0.010 0.000 2.353 482 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 482 I C 1.872 177.994 176.117 0.009 0.000 1.119 482 I CA 1.077 62.373 61.300 -0.006 0.000 1.417 482 I CB -0.390 37.601 38.000 -0.015 0.000 1.078 482 I HN 0.165 nan 8.210 nan 0.000 0.421 483 T N 0.467 115.031 114.554 0.017 0.000 2.652 483 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 483 T C 1.507 176.229 174.700 0.037 0.000 1.039 483 T CA 1.788 63.905 62.100 0.029 0.000 1.153 483 T CB -0.371 68.517 68.868 0.033 0.000 0.863 483 T HN 0.316 nan 8.240 nan 0.000 0.428 484 D N 0.969 121.387 120.400 0.030 0.000 2.133 484 D HA -0.091 4.548 4.640 -0.001 0.000 0.195 484 D C 2.341 178.674 176.300 0.055 0.000 0.997 484 D CA 1.413 55.436 54.000 0.037 0.000 0.840 484 D CB -0.786 40.022 40.800 0.012 0.000 0.947 484 D HN 0.366 nan 8.370 nan 0.000 0.452 485 T N 1.430 116.006 114.554 0.037 0.000 2.652 485 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 485 T C 2.299 177.052 174.700 0.089 0.000 1.039 485 T CA 0.584 62.719 62.100 0.059 0.000 1.153 485 T CB -0.530 68.351 68.868 0.021 0.000 0.863 485 T HN 0.109 nan 8.240 nan 0.000 0.428 486 L N 0.522 121.774 121.223 0.049 0.000 2.021 486 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 486 L C 2.579 179.478 176.870 0.049 0.000 1.074 486 L CA 1.260 56.122 54.840 0.037 0.000 0.760 486 L CB -0.600 41.472 42.059 0.023 0.000 0.889 486 L HN 0.274 nan 8.230 nan 0.000 0.433 487 I N -1.110 119.500 120.570 0.067 0.000 2.226 487 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 487 I C 2.503 178.665 176.117 0.076 0.000 1.100 487 I CA 1.580 62.920 61.300 0.068 0.000 1.374 487 I CB -1.360 36.692 38.000 0.086 0.000 1.057 487 I HN 0.485 nan 8.210 nan 0.000 0.413 488 H N 1.647 120.722 119.070 0.008 0.000 2.265 488 H HA -0.203 4.353 4.556 -0.001 0.000 0.295 488 H C 2.432 177.760 175.328 0.000 0.000 1.084 488 H CA 2.026 58.076 56.048 0.004 0.000 1.261 488 H CB -0.049 29.715 29.762 0.004 0.000 1.360 488 H HN 0.215 nan 8.280 nan 0.000 0.487 489 L N 0.137 121.327 121.223 -0.055 0.000 2.043 489 L HA -0.276 4.063 4.340 -0.001 0.000 0.212 489 L C 3.105 179.910 176.870 -0.109 0.000 1.075 489 L CA 1.590 56.364 54.840 -0.110 0.000 0.752 489 L CB -0.437 41.609 42.059 -0.022 0.000 0.891 489 L HN 0.353 nan 8.230 nan 0.000 0.432 490 M N -0.739 118.823 119.600 -0.063 0.000 2.117 490 M HA -0.187 4.293 4.480 -0.001 0.000 0.262 490 M C 2.557 178.814 176.300 -0.073 0.000 1.065 490 M CA 1.800 57.068 55.300 -0.054 0.000 1.114 490 M CB -0.571 32.010 32.600 -0.032 0.000 1.361 490 M HN 0.344 nan 8.290 nan 0.000 0.408 491 A N 0.792 123.562 122.820 -0.085 0.000 1.851 491 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 491 A C 2.129 179.645 177.584 -0.113 0.000 1.195 491 A CA 1.935 53.922 52.037 -0.084 0.000 0.622 491 A CB -0.674 18.291 19.000 -0.057 0.000 0.831 491 A HN 0.405 nan 8.150 nan 0.000 0.444 492 K N -0.501 119.779 120.400 -0.200 0.000 2.089 492 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 492 K C 2.049 178.587 176.600 -0.103 0.000 1.048 492 K CA 1.327 57.506 56.287 -0.180 0.000 0.926 492 K CB -0.363 31.973 32.500 -0.272 0.000 0.714 492 K HN 0.470 nan 8.250 nan 0.000 0.448 493 A N 0.026 122.792 122.820 -0.089 0.000 2.216 493 A HA 0.041 4.360 4.320 -0.001 0.000 0.214 493 A C 1.485 179.043 177.584 -0.044 0.000 1.160 493 A CA 1.293 53.297 52.037 -0.055 0.000 0.725 493 A CB -0.491 18.483 19.000 -0.044 0.000 0.784 493 A HN 0.509 nan 8.150 nan 0.000 0.472 494 G N -1.721 107.049 108.800 -0.050 0.000 2.157 494 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.239 494 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.239 494 G C 0.119 174.996 174.900 -0.038 0.000 0.982 494 G CA 0.136 45.212 45.100 -0.039 0.000 0.650 494 G HN 0.465 nan 8.290 nan 0.000 0.527 495 L N 1.922 123.119 121.223 -0.044 0.000 2.461 495 L HA 0.414 4.754 4.340 -0.001 0.000 0.272 495 L C 1.750 178.584 176.870 -0.060 0.000 1.197 495 L CA 0.197 55.008 54.840 -0.048 0.000 0.836 495 L CB 0.270 42.297 42.059 -0.052 0.000 1.105 495 L HN 0.432 nan 8.230 nan 0.000 0.477 496 T N -0.899 113.617 114.554 -0.063 0.000 2.726 496 T HA 0.203 4.552 4.350 -0.001 0.000 0.294 496 T C 1.337 175.957 174.700 -0.133 0.000 1.013 496 T CA -0.653 61.404 62.100 -0.073 0.000 0.996 496 T CB 0.722 69.555 68.868 -0.059 0.000 1.016 496 T HN 0.480 nan 8.240 nan 0.000 0.529 497 L N 0.171 121.306 121.223 -0.147 0.000 2.079 497 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 497 L C 3.216 179.721 176.870 -0.608 0.000 1.081 497 L CA 1.682 56.340 54.840 -0.303 0.000 0.752 497 L CB -0.649 41.342 42.059 -0.113 0.000 0.896 497 L HN 0.837 nan 8.230 nan 0.000 0.433 498 Q N 0.018 119.653 119.800 -0.275 0.000 2.079 498 Q HA -0.237 4.103 4.340 -0.001 0.000 0.200 498 Q C 2.206 178.111 176.000 -0.159 0.000 0.974 498 Q CA 1.436 57.138 55.803 -0.168 0.000 0.840 498 Q CB 0.045 28.763 28.738 -0.034 0.000 0.898 498 Q HN 0.543 nan 8.270 nan 0.000 0.430 499 Q N -0.180 119.539 119.800 -0.134 0.000 2.167 499 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 499 Q C 2.085 178.021 176.000 -0.107 0.000 0.970 499 Q CA 1.572 57.322 55.803 -0.088 0.000 0.855 499 Q CB 0.104 28.805 28.738 -0.063 0.000 0.911 499 Q HN 0.500 nan 8.270 nan 0.000 0.438 500 Q N -0.636 119.046 119.800 -0.195 0.000 2.046 500 Q HA -0.173 4.166 4.340 -0.001 0.000 0.200 500 Q C 1.697 177.645 176.000 -0.087 0.000 0.975 500 Q CA 1.549 57.261 55.803 -0.151 0.000 0.836 500 Q CB -0.156 28.484 28.738 -0.164 0.000 0.896 500 Q HN 0.645 nan 8.270 nan 0.000 0.428 501 H N 0.248 119.327 119.070 0.014 0.000 2.389 501 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 501 H C 2.074 177.412 175.328 0.018 0.000 1.081 501 H CA 0.945 57.003 56.048 0.016 0.000 1.345 501 H CB 0.074 29.844 29.762 0.014 0.000 1.393 501 H HN 0.245 nan 8.280 nan 0.000 0.520 502 Q N 0.602 120.452 119.800 0.083 0.000 2.050 502 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 502 Q C 2.395 178.424 176.000 0.049 0.000 0.980 502 Q CA 1.052 56.891 55.803 0.059 0.000 0.840 502 Q CB -0.012 28.745 28.738 0.032 0.000 0.898 502 Q HN 0.376 nan 8.270 nan 0.000 0.424 503 R N 0.468 120.987 120.500 0.031 0.000 2.075 503 R HA -0.158 4.181 4.340 -0.001 0.000 0.232 503 R C 2.292 178.621 176.300 0.049 0.000 1.126 503 R CA 0.893 57.014 56.100 0.036 0.000 0.963 503 R CB -0.245 30.065 30.300 0.018 0.000 0.858 503 R HN 0.204 nan 8.270 nan 0.000 0.435 504 L N 0.784 122.039 121.223 0.054 0.000 1.990 504 L HA -0.169 4.170 4.340 -0.001 0.000 0.213 504 L C 2.271 179.181 176.870 0.067 0.000 1.072 504 L CA 2.347 57.224 54.840 0.062 0.000 0.755 504 L CB -0.714 41.392 42.059 0.079 0.000 0.889 504 L HN 0.243 nan 8.230 nan 0.000 0.432 505 A N -1.179 121.684 122.820 0.071 0.000 1.877 505 A HA -0.283 4.036 4.320 -0.001 0.000 0.216 505 A C 2.169 179.792 177.584 0.065 0.000 1.186 505 A CA 1.944 54.019 52.037 0.064 0.000 0.620 505 A CB -0.675 18.361 19.000 0.060 0.000 0.822 505 A HN 0.679 nan 8.150 nan 0.000 0.443 506 Q N -0.330 119.510 119.800 0.066 0.000 2.061 506 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 506 Q C 2.098 178.160 176.000 0.104 0.000 0.984 506 Q CA 1.677 57.525 55.803 0.074 0.000 0.846 506 Q CB -0.391 28.389 28.738 0.070 0.000 0.902 506 Q HN 0.685 nan 8.270 nan 0.000 0.421 507 L N 0.158 121.447 121.223 0.109 0.000 2.046 507 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 507 L C 2.271 179.220 176.870 0.131 0.000 1.077 507 L CA 0.944 55.870 54.840 0.143 0.000 0.747 507 L CB -0.444 41.671 42.059 0.094 0.000 0.896 507 L HN 0.270 nan 8.230 nan 0.000 0.432 508 L N -0.646 120.633 121.223 0.094 0.000 2.141 508 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 508 L C 2.496 179.417 176.870 0.086 0.000 1.094 508 L CA 0.949 55.840 54.840 0.084 0.000 0.763 508 L CB -0.484 41.616 42.059 0.068 0.000 0.908 508 L HN 0.281 nan 8.230 nan 0.000 0.437 509 L N -0.261 121.011 121.223 0.081 0.000 2.131 509 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 509 L C 2.485 179.409 176.870 0.090 0.000 1.092 509 L CA 1.286 56.169 54.840 0.072 0.000 0.759 509 L CB -0.355 41.735 42.059 0.052 0.000 0.903 509 L HN 0.235 nan 8.230 nan 0.000 0.435 510 I N -0.312 120.327 120.570 0.115 0.000 2.361 510 I HA -0.299 3.871 4.170 -0.001 0.000 0.251 510 I C 2.326 178.528 176.117 0.143 0.000 1.133 510 I CA 1.067 62.446 61.300 0.132 0.000 1.413 510 I CB -0.120 37.988 38.000 0.181 0.000 1.073 510 I HN 0.235 nan 8.210 nan 0.000 0.424 511 L N -0.463 120.840 121.223 0.134 0.000 2.131 511 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 511 L C 2.583 179.506 176.870 0.088 0.000 1.092 511 L CA 1.002 55.905 54.840 0.106 0.000 0.759 511 L CB -0.613 41.501 42.059 0.091 0.000 0.903 511 L HN 0.193 nan 8.230 nan 0.000 0.435 512 S N -1.256 114.501 115.700 0.096 0.000 2.368 512 S HA -0.219 4.251 4.470 -0.001 0.000 0.224 512 S C 1.936 176.612 174.600 0.127 0.000 1.029 512 S CA 1.140 59.396 58.200 0.093 0.000 0.988 512 S CB -0.256 62.991 63.200 0.079 0.000 0.838 512 S HN 0.507 nan 8.310 nan 0.000 0.462 513 H N 1.270 120.365 119.070 0.042 0.000 2.389 513 H HA 0.136 4.692 4.556 -0.001 0.000 0.299 513 H C 1.786 177.152 175.328 0.063 0.000 1.081 513 H CA 1.384 57.466 56.048 0.057 0.000 1.345 513 H CB -0.340 29.431 29.762 0.015 0.000 1.393 513 H HN 0.345 nan 8.280 nan 0.000 0.520 514 I N -0.199 120.366 120.570 -0.009 0.000 2.226 514 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 514 I C 2.593 178.659 176.117 -0.086 0.000 1.100 514 I CA 1.344 62.598 61.300 -0.077 0.000 1.374 514 I CB -0.218 37.779 38.000 -0.004 0.000 1.057 514 I HN 0.167 nan 8.210 nan 0.000 0.413 515 R N 0.565 121.051 120.500 -0.024 0.000 2.091 515 R HA -0.261 4.079 4.340 -0.001 0.000 0.238 515 R C 2.373 178.652 176.300 -0.035 0.000 1.136 515 R CA 1.912 57.997 56.100 -0.025 0.000 0.959 515 R CB -0.686 29.627 30.300 0.021 0.000 0.856 515 R HN 0.434 nan 8.270 nan 0.000 0.437 516 H N -0.403 118.596 119.070 -0.118 0.000 2.326 516 H HA 0.001 4.557 4.556 -0.001 0.000 0.301 516 H C 1.816 177.044 175.328 -0.167 0.000 1.081 516 H CA 2.473 58.449 56.048 -0.120 0.000 1.334 516 H CB -0.113 29.596 29.762 -0.088 0.000 1.385 516 H HN 0.190 nan 8.280 nan 0.000 0.504 517 M N -0.856 118.522 119.600 -0.370 0.000 2.117 517 M HA -0.187 4.292 4.480 -0.001 0.000 0.262 517 M C 2.645 178.798 176.300 -0.246 0.000 1.065 517 M CA 1.726 56.814 55.300 -0.353 0.000 1.114 517 M CB -0.327 32.083 32.600 -0.317 0.000 1.361 517 M HN 0.323 nan 8.290 nan 0.000 0.408 518 S N 0.761 116.334 115.700 -0.212 0.000 2.359 518 S HA -0.174 4.296 4.470 -0.001 0.000 0.224 518 S C 1.666 176.154 174.600 -0.186 0.000 1.035 518 S CA 1.712 59.786 58.200 -0.210 0.000 1.018 518 S CB -0.338 62.724 63.200 -0.230 0.000 0.876 518 S HN 0.445 nan 8.310 nan 0.000 0.448 519 N N 1.367 119.965 118.700 -0.170 0.000 2.084 519 N HA -0.049 4.691 4.740 -0.001 0.000 0.190 519 N C 1.699 177.141 175.510 -0.114 0.000 1.030 519 N CA 1.111 54.087 53.050 -0.124 0.000 0.849 519 N CB -0.380 38.059 38.487 -0.081 0.000 1.012 519 N HN 0.369 nan 8.380 nan 0.000 0.423 520 K N 0.663 120.945 120.400 -0.197 0.000 2.057 520 K HA -0.014 4.306 4.320 -0.001 0.000 0.207 520 K C 2.094 178.702 176.600 0.014 0.000 1.049 520 K CA 1.032 57.236 56.287 -0.138 0.000 0.931 520 K CB -1.072 31.269 32.500 -0.265 0.000 0.714 520 K HN 0.268 nan 8.250 nan 0.000 0.440 521 G N 1.426 110.227 108.800 0.001 0.000 2.446 521 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 521 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 521 G C 1.520 176.485 174.900 0.109 0.000 1.168 521 G CA 0.770 45.947 45.100 0.129 0.000 0.771 521 G HN 0.120 nan 8.290 nan 0.000 0.551 522 M N 0.784 120.387 119.600 0.005 0.000 2.213 522 M HA -0.020 4.460 4.480 -0.001 0.000 0.263 522 M C 2.331 178.689 176.300 0.096 0.000 1.062 522 M CA 0.960 56.272 55.300 0.019 0.000 1.105 522 M CB -1.078 31.501 32.600 -0.034 0.000 1.385 522 M HN 0.409 nan 8.290 nan 0.000 0.417 523 E N -0.794 119.475 120.200 0.115 0.000 2.204 523 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 523 E C 1.802 178.563 176.600 0.269 0.000 0.989 523 E CA 1.105 57.615 56.400 0.182 0.000 0.824 523 E CB -0.208 29.569 29.700 0.128 0.000 0.756 523 E HN 0.678 nan 8.360 nan 0.000 0.477 524 H N -0.279 118.859 119.070 0.113 0.000 2.729 524 H HA 0.152 4.708 4.556 -0.001 0.000 0.263 524 H C 1.796 177.177 175.328 0.088 0.000 0.961 524 H CA 0.009 56.108 56.048 0.085 0.000 1.217 524 H CB -0.012 29.780 29.762 0.050 0.000 1.447 524 H HN 0.102 nan 8.280 nan 0.000 0.496 525 L N 0.532 121.539 121.223 -0.359 0.000 2.395 525 L HA 0.018 4.358 4.340 -0.001 0.000 0.218 525 L C 0.950 177.829 176.870 0.015 0.000 1.130 525 L CA 0.401 55.102 54.840 -0.231 0.000 0.826 525 L CB -0.209 41.787 42.059 -0.105 0.000 0.941 525 L HN 0.216 nan 8.230 nan 0.000 0.451 536 L N 0.098 121.382 121.223 0.103 0.000 2.042 536 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 536 L C 2.401 179.318 176.870 0.078 0.000 1.076 536 L CA 2.022 56.902 54.840 0.066 0.000 0.749 536 L CB -1.312 40.807 42.059 0.101 0.000 0.893 536 L HN 0.592 nan 8.230 nan 0.000 0.432 537 Y N 0.638 120.958 120.300 0.034 0.000 2.081 537 Y HA -0.327 4.223 4.550 -0.001 0.000 0.280 537 Y C 2.356 178.270 175.900 0.023 0.000 1.163 537 Y CA 2.266 60.389 58.100 0.037 0.000 1.135 537 Y CB -0.428 38.066 38.460 0.057 0.000 0.970 537 Y HN 0.337 nan 8.280 nan 0.000 0.498 538 D N 0.213 120.783 120.400 0.283 0.000 2.104 538 D HA -0.221 4.418 4.640 -0.001 0.000 0.194 538 D C 2.382 178.698 176.300 0.026 0.000 0.994 538 D CA 1.812 55.908 54.000 0.159 0.000 0.830 538 D CB -0.604 40.282 40.800 0.144 0.000 0.959 538 D HN 0.420 nan 8.370 nan 0.000 0.452 539 L N 0.220 121.445 121.223 0.003 0.000 2.012 539 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 539 L C 2.602 179.419 176.870 -0.089 0.000 1.073 539 L CA 0.876 55.689 54.840 -0.044 0.000 0.748 539 L CB -0.388 41.634 42.059 -0.062 0.000 0.891 539 L HN 0.042 nan 8.230 nan 0.000 0.431 540 L N -1.131 120.011 121.223 -0.136 0.000 2.217 540 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 540 L C 2.444 179.214 176.870 -0.167 0.000 1.107 540 L CA 0.286 55.026 54.840 -0.168 0.000 0.783 540 L CB -0.311 41.627 42.059 -0.201 0.000 0.919 540 L HN 0.243 nan 8.230 nan 0.000 0.442 541 L N -0.063 121.035 121.223 -0.208 0.000 2.017 541 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 541 L C 2.599 179.432 176.870 -0.061 0.000 1.073 541 L CA 1.790 56.539 54.840 -0.151 0.000 0.745 541 L CB -0.624 41.367 42.059 -0.113 0.000 0.894 541 L HN 0.204 nan 8.230 nan 0.000 0.432 542 E N -0.691 119.484 120.200 -0.042 0.000 2.118 542 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 542 E C 2.188 178.769 176.600 -0.031 0.000 0.992 542 E CA 1.768 58.154 56.400 -0.024 0.000 0.804 542 E CB -0.346 29.344 29.700 -0.017 0.000 0.741 542 E HN 0.579 nan 8.360 nan 0.000 0.458 543 M N 0.044 119.616 119.600 -0.047 0.000 2.099 543 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 543 M C 2.519 178.801 176.300 -0.029 0.000 1.067 543 M CA 1.023 56.296 55.300 -0.044 0.000 1.124 543 M CB -0.331 32.231 32.600 -0.063 0.000 1.353 543 M HN 0.067 nan 8.290 nan 0.000 0.410 544 L N 0.519 121.725 121.223 -0.029 0.000 2.083 544 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 544 L C 1.956 178.826 176.870 -0.000 0.000 1.083 544 L CA 1.818 56.656 54.840 -0.003 0.000 0.752 544 L CB -0.432 41.626 42.059 -0.002 0.000 0.899 544 L HN 0.267 nan 8.230 nan 0.000 0.433 545 D N -0.575 119.820 120.400 -0.009 0.000 2.084 545 D HA -0.077 4.562 4.640 -0.001 0.000 0.194 545 D C 1.322 177.619 176.300 -0.005 0.000 0.990 545 D CA 1.021 55.018 54.000 -0.004 0.000 0.826 545 D CB -0.030 40.768 40.800 -0.003 0.000 0.971 545 D HN 0.369 nan 8.370 nan 0.000 0.453 546 A N 0.000 122.814 122.820 -0.011 0.000 2.254 546 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 546 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 546 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 546 A HN 0.000 nan 8.150 nan 0.000 0.486