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 1avy_1_C DATA FIRST_RESID 418 DATA SEQUENCE LTNKIKAIET DIASVRQEVN TAKGNISSLQ GDVQALQEAG YIPEAPRDGQ DATA SEQUENCE AYVRKDGEWV LLSTFLSP 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 418 L HA 0.000 nan 4.340 nan 0.000 0.249 418 L C 0.000 176.870 176.870 0.000 0.000 1.165 418 L CA 0.000 54.840 54.840 0.000 0.000 0.813 418 L CB 0.000 42.059 42.059 0.000 0.000 0.961 419 T N 0.959 115.513 114.554 0.000 0.000 3.331 419 T HA 0.366 4.711 4.350 -0.009 0.000 0.381 419 T C 0.387 175.087 174.700 0.000 0.000 1.656 419 T CA 0.665 62.765 62.100 0.000 0.000 1.453 419 T CB 0.338 69.207 68.868 0.000 0.000 1.066 419 T HN 0.388 nan 8.240 nan 0.000 0.655 420 N N 1.025 119.725 118.700 0.000 0.000 2.392 420 N HA 0.066 4.801 4.740 -0.009 0.000 0.177 420 N C 2.126 177.636 175.510 0.000 0.000 1.066 420 N CA 0.770 53.820 53.050 0.000 0.000 0.895 420 N CB -0.356 38.131 38.487 0.000 0.000 0.988 420 N HN 0.575 nan 8.380 nan 0.000 0.457 421 K N 0.912 121.313 120.400 0.000 0.000 2.228 421 K HA 0.025 4.340 4.320 -0.009 0.000 0.205 421 K C 1.756 178.356 176.600 0.000 0.000 1.045 421 K CA 1.315 57.602 56.287 0.000 0.000 0.931 421 K CB -1.083 31.417 32.500 0.000 0.000 0.727 421 K HN 0.621 nan 8.250 nan 0.000 0.458 422 I N 0.196 120.767 120.570 0.000 0.000 2.399 422 I HA -0.302 3.862 4.170 -0.009 0.000 0.254 422 I C 2.505 178.623 176.117 0.000 0.000 1.146 422 I CA 1.619 62.919 61.300 0.000 0.000 1.412 422 I CB -0.159 37.841 38.000 0.000 0.000 1.076 422 I HN 0.474 nan 8.210 nan 0.000 0.432 423 K N 0.481 120.881 120.400 0.000 0.000 2.097 423 K HA -0.126 4.189 4.320 -0.009 0.000 0.205 423 K C 2.058 178.658 176.600 0.000 0.000 1.050 423 K CA 1.346 57.633 56.287 0.000 0.000 0.938 423 K CB -0.049 32.451 32.500 0.000 0.000 0.718 423 K HN 0.298 nan 8.250 nan 0.000 0.442 424 A N 0.605 123.425 122.820 0.000 0.000 2.067 424 A HA -0.078 4.236 4.320 -0.009 0.000 0.219 424 A C 1.896 179.480 177.584 0.000 0.000 1.158 424 A CA 1.023 53.060 52.037 0.000 0.000 0.661 424 A CB -0.288 18.712 19.000 0.000 0.000 0.801 424 A HN 0.217 nan 8.150 nan 0.000 0.452 425 I N -0.261 120.309 120.570 0.000 0.000 2.480 425 I HA -0.171 3.993 4.170 -0.009 0.000 0.251 425 I C 2.516 178.633 176.117 0.000 0.000 1.124 425 I CA 1.460 62.760 61.300 0.000 0.000 1.444 425 I CB -0.049 37.952 38.000 0.000 0.000 1.098 425 I HN 0.607 nan 8.210 nan 0.000 0.428 426 E N -0.866 119.334 120.200 0.000 0.000 2.250 426 E HA -0.128 4.217 4.350 -0.009 0.000 0.192 426 E C 1.971 178.571 176.600 0.000 0.000 0.986 426 E CA 1.065 57.465 56.400 0.000 0.000 0.849 426 E CB -0.371 29.329 29.700 0.000 0.000 0.797 426 E HN 0.157 nan 8.360 nan 0.000 0.482 427 T N 1.404 115.958 114.554 0.000 0.000 2.708 427 T HA -0.161 4.183 4.350 -0.009 0.000 0.266 427 T C 1.415 176.115 174.700 0.000 0.000 1.037 427 T CA 1.876 63.976 62.100 0.000 0.000 1.146 427 T CB -0.413 68.455 68.868 0.000 0.000 0.865 427 T HN 0.450 nan 8.240 nan 0.000 0.435 428 D N -0.452 119.948 120.400 0.000 0.000 2.339 428 D HA 0.117 4.751 4.640 -0.009 0.000 0.217 428 D C 1.771 178.072 176.300 0.001 0.000 1.050 428 D CA 0.043 54.044 54.000 0.001 0.000 0.856 428 D CB -0.555 40.245 40.800 0.001 0.000 0.922 428 D HN 0.457 nan 8.370 nan 0.000 0.518 429 I N 0.253 120.823 120.570 0.001 0.000 2.429 429 I HA 0.014 4.179 4.170 -0.009 0.000 0.247 429 I C 2.233 178.350 176.117 0.001 0.000 1.099 429 I CA 0.754 62.054 61.300 0.001 0.000 1.422 429 I CB -0.007 37.993 38.000 0.000 0.000 1.112 429 I HN 0.090 nan 8.210 nan 0.000 0.430 430 A N -0.487 122.334 122.820 0.000 0.000 2.067 430 A HA -0.191 4.123 4.320 -0.009 0.000 0.219 430 A C 2.362 179.946 177.584 0.001 0.000 1.158 430 A CA 1.885 53.923 52.037 0.001 0.000 0.661 430 A CB -0.563 18.438 19.000 0.000 0.000 0.801 430 A HN 0.426 nan 8.150 nan 0.000 0.452 431 S N -0.492 115.208 115.700 0.001 0.000 2.335 431 S HA -0.130 4.334 4.470 -0.009 0.000 0.216 431 S C 1.914 176.514 174.600 0.001 0.000 1.032 431 S CA 1.682 59.883 58.200 0.001 0.000 1.000 431 S CB -0.504 62.697 63.200 0.001 0.000 0.928 431 S HN 0.317 nan 8.310 nan 0.000 0.434 432 V N 3.132 123.047 119.914 0.001 0.000 2.392 432 V HA -0.144 3.971 4.120 -0.009 0.000 0.249 432 V C 2.827 178.922 176.094 0.001 0.000 1.059 432 V CA 1.672 63.972 62.300 0.001 0.000 1.051 432 V CB -0.782 31.041 31.823 0.001 0.000 0.658 432 V HN 0.372 nan 8.190 nan 0.000 0.455 433 R N 0.190 120.690 120.500 0.001 0.000 2.096 433 R HA -0.246 4.088 4.340 -0.009 0.000 0.240 433 R C 2.411 178.711 176.300 0.001 0.000 1.139 433 R CA 2.235 58.336 56.100 0.001 0.000 0.952 433 R CB -0.677 29.623 30.300 0.001 0.000 0.854 433 R HN 0.712 nan 8.270 nan 0.000 0.436 434 Q N 1.230 121.031 119.800 0.001 0.000 2.084 434 Q HA -0.154 4.180 4.340 -0.009 0.000 0.202 434 Q C 1.655 177.655 176.000 0.001 0.000 0.978 434 Q CA 1.940 57.743 55.803 0.001 0.000 0.844 434 Q CB -0.173 28.565 28.738 0.001 0.000 0.898 434 Q HN 0.403 nan 8.270 nan 0.000 0.426 435 E N -0.268 119.933 120.200 0.001 0.000 2.051 435 E HA -0.133 4.212 4.350 -0.009 0.000 0.192 435 E C 2.119 178.719 176.600 0.001 0.000 0.991 435 E CA 1.524 57.925 56.400 0.001 0.000 0.799 435 E CB -0.123 29.577 29.700 0.001 0.000 0.748 435 E HN 0.263 nan 8.360 nan 0.000 0.449 436 V N 2.459 122.374 119.914 0.001 0.000 2.469 436 V HA -0.256 3.858 4.120 -0.009 0.000 0.251 436 V C 1.823 177.917 176.094 0.001 0.000 1.064 436 V CA 1.707 64.007 62.300 0.001 0.000 1.066 436 V CB -0.595 31.229 31.823 0.001 0.000 0.667 436 V HN 0.226 nan 8.190 nan 0.000 0.461 437 N N -0.068 118.632 118.700 0.001 0.000 2.106 437 N HA -0.128 4.607 4.740 -0.009 0.000 0.188 437 N C 1.963 177.474 175.510 0.001 0.000 1.029 437 N CA 1.917 54.967 53.050 0.001 0.000 0.848 437 N CB -0.739 37.749 38.487 0.001 0.000 1.007 437 N HN 0.391 nan 8.380 nan 0.000 0.423 438 T N 0.751 115.306 114.554 0.001 0.000 2.788 438 T HA -0.025 4.320 4.350 -0.009 0.000 0.268 438 T C 1.880 176.581 174.700 0.002 0.000 1.044 438 T CA 1.254 63.355 62.100 0.002 0.000 1.139 438 T CB -0.323 68.546 68.868 0.002 0.000 0.867 438 T HN 0.334 nan 8.240 nan 0.000 0.454 439 A N 1.591 124.412 122.820 0.002 0.000 1.933 439 A HA -0.130 4.184 4.320 -0.009 0.000 0.218 439 A C 2.246 179.831 177.584 0.002 0.000 1.175 439 A CA 1.557 53.595 52.037 0.002 0.000 0.628 439 A CB -0.400 18.601 19.000 0.002 0.000 0.814 439 A HN 0.443 nan 8.150 nan 0.000 0.444 440 K N -0.898 119.503 120.400 0.002 0.000 2.057 440 K HA -0.103 4.211 4.320 -0.009 0.000 0.207 440 K C 2.144 178.745 176.600 0.001 0.000 1.049 440 K CA 1.097 57.384 56.287 0.001 0.000 0.931 440 K CB -0.418 32.082 32.500 0.001 0.000 0.714 440 K HN 0.480 nan 8.250 nan 0.000 0.440 441 G N 1.506 110.307 108.800 0.002 0.000 2.402 441 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.216 441 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.216 441 G C 1.341 176.243 174.900 0.002 0.000 1.162 441 G CA 0.603 45.704 45.100 0.002 0.000 0.777 441 G HN 0.190 nan 8.290 nan 0.000 0.539 442 N N 0.669 119.371 118.700 0.002 0.000 2.120 442 N HA -0.046 4.688 4.740 -0.009 0.000 0.188 442 N C 2.245 177.757 175.510 0.003 0.000 1.024 442 N CA 0.777 53.829 53.050 0.003 0.000 0.852 442 N CB -0.239 38.250 38.487 0.003 0.000 1.003 442 N HN 0.336 nan 8.380 nan 0.000 0.424 443 I N 1.104 121.676 120.570 0.003 0.000 2.179 443 I HA -0.271 3.894 4.170 -0.009 0.000 0.242 443 I C 2.269 178.388 176.117 0.003 0.000 1.088 443 I CA 1.121 62.423 61.300 0.003 0.000 1.357 443 I CB -0.273 37.729 38.000 0.002 0.000 1.051 443 I HN 0.171 nan 8.210 nan 0.000 0.409 444 S N -0.087 115.614 115.700 0.002 0.000 2.368 444 S HA -0.159 4.305 4.470 -0.009 0.000 0.225 444 S C 2.071 176.672 174.600 0.002 0.000 1.030 444 S CA 1.481 59.682 58.200 0.001 0.000 0.999 444 S CB -0.633 62.567 63.200 0.001 0.000 0.844 444 S HN 0.335 nan 8.310 nan 0.000 0.459 445 S N 2.265 117.966 115.700 0.003 0.000 2.368 445 S HA 0.098 4.562 4.470 -0.009 0.000 0.225 445 S C 1.819 176.422 174.600 0.005 0.000 1.030 445 S CA 1.150 59.352 58.200 0.003 0.000 0.999 445 S CB -0.589 62.614 63.200 0.004 0.000 0.844 445 S HN 0.383 nan 8.310 nan 0.000 0.459 446 L N 1.170 122.396 121.223 0.005 0.000 2.046 446 L HA -0.172 4.162 4.340 -0.009 0.000 0.208 446 L C 2.749 179.623 176.870 0.006 0.000 1.077 446 L CA 1.282 56.126 54.840 0.007 0.000 0.747 446 L CB -0.428 41.635 42.059 0.007 0.000 0.896 446 L HN 0.335 nan 8.230 nan 0.000 0.432 447 Q N -0.751 119.051 119.800 0.004 0.000 2.124 447 Q HA -0.165 4.169 4.340 -0.009 0.000 0.202 447 Q C 2.207 178.208 176.000 0.001 0.000 0.977 447 Q CA 1.423 57.227 55.803 0.002 0.000 0.850 447 Q CB -0.335 28.404 28.738 0.001 0.000 0.901 447 Q HN 0.619 nan 8.270 nan 0.000 0.429 448 G N 0.710 109.511 108.800 0.001 0.000 2.404 448 G HA2 -0.250 3.704 3.960 -0.009 0.000 0.215 448 G HA3 -0.250 3.704 3.960 -0.009 0.000 0.215 448 G C 0.832 175.733 174.900 0.000 0.000 1.174 448 G CA 0.969 46.068 45.100 -0.001 0.000 0.780 448 G HN 0.230 nan 8.290 nan 0.000 0.537 449 D N -0.015 120.388 120.400 0.005 0.000 2.144 449 D HA -0.060 4.575 4.640 -0.009 0.000 0.200 449 D C 2.692 179.000 176.300 0.013 0.000 0.978 449 D CA 0.384 54.390 54.000 0.010 0.000 0.833 449 D CB -0.237 40.572 40.800 0.015 0.000 0.961 449 D HN 0.172 nan 8.370 nan 0.000 0.470 450 V N 0.486 120.406 119.914 0.011 0.000 2.453 450 V HA -0.183 3.931 4.120 -0.009 0.000 0.247 450 V C 2.451 178.546 176.094 0.003 0.000 1.048 450 V CA 1.358 63.665 62.300 0.013 0.000 1.049 450 V CB -0.323 31.507 31.823 0.012 0.000 0.672 450 V HN 0.227 nan 8.190 nan 0.000 0.457 451 Q N -0.332 119.465 119.800 -0.005 0.000 2.167 451 Q HA -0.176 4.158 4.340 -0.009 0.000 0.202 451 Q C 2.254 178.237 176.000 -0.029 0.000 0.970 451 Q CA 1.656 57.450 55.803 -0.015 0.000 0.855 451 Q CB -0.148 28.582 28.738 -0.014 0.000 0.911 451 Q HN 0.653 nan 8.270 nan 0.000 0.438 452 A N 0.655 123.460 122.820 -0.025 0.000 1.898 452 A HA -0.140 4.174 4.320 -0.009 0.000 0.216 452 A C 2.018 179.558 177.584 -0.073 0.000 1.181 452 A CA 0.924 52.936 52.037 -0.042 0.000 0.620 452 A CB -0.589 18.398 19.000 -0.022 0.000 0.819 452 A HN 0.409 nan 8.150 nan 0.000 0.442 453 L N -0.853 120.349 121.223 -0.034 0.000 2.046 453 L HA -0.255 4.080 4.340 -0.009 0.000 0.208 453 L C 2.890 179.702 176.870 -0.098 0.000 1.077 453 L CA 1.595 56.419 54.840 -0.026 0.000 0.747 453 L CB -0.545 41.562 42.059 0.080 0.000 0.896 453 L HN 0.483 nan 8.230 nan 0.000 0.432 454 Q N -0.169 119.599 119.800 -0.054 0.000 2.124 454 Q HA -0.207 4.128 4.340 -0.009 0.000 0.202 454 Q C 1.418 177.358 176.000 -0.100 0.000 0.977 454 Q CA 1.333 57.104 55.803 -0.053 0.000 0.850 454 Q CB 0.003 28.725 28.738 -0.027 0.000 0.901 454 Q HN 0.531 nan 8.270 nan 0.000 0.429 455 E N -0.293 119.837 120.200 -0.117 0.000 2.437 455 E HA 0.113 4.457 4.350 -0.009 0.000 0.189 455 E C 1.176 177.657 176.600 -0.198 0.000 1.054 455 E CA 0.081 56.406 56.400 -0.125 0.000 0.874 455 E CB 0.369 30.018 29.700 -0.085 0.000 1.011 455 E HN 0.280 nan 8.360 nan 0.000 0.474 456 A N 0.596 123.209 122.820 -0.345 0.000 2.066 456 A HA 0.100 4.414 4.320 -0.009 0.000 0.218 456 A C 1.907 179.189 177.584 -0.503 0.000 1.157 456 A CA 0.889 52.582 52.037 -0.573 0.000 0.670 456 A CB -0.500 17.741 19.000 -1.266 0.000 0.804 456 A HN 0.356 nan 8.150 nan 0.000 0.453 457 G N -2.127 106.467 108.800 -0.342 0.000 2.160 457 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.251 457 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.251 457 G C -0.059 174.796 174.900 -0.074 0.000 1.008 457 G CA 0.255 45.254 45.100 -0.169 0.000 0.724 457 G HN 0.389 nan 8.290 nan 0.000 0.514 458 Y N 0.301 120.595 120.300 -0.010 0.000 2.683 458 Y HA 0.374 4.921 4.550 -0.004 0.000 0.340 458 Y C 1.689 177.586 175.900 -0.004 0.000 1.245 458 Y CA -0.474 57.624 58.100 -0.002 0.000 1.485 458 Y CB 0.287 38.753 38.460 0.009 0.000 1.328 458 Y HN 0.414 nan 8.280 nan 0.000 0.603 459 I N 2.672 123.351 120.570 0.182 0.000 2.525 459 I HA 0.579 4.743 4.170 -0.009 0.000 0.301 459 I C -2.231 173.978 176.117 0.152 0.000 0.992 459 I CA -2.213 59.147 61.300 0.100 0.000 1.162 459 I CB 1.285 39.283 38.000 -0.003 0.000 1.332 459 I HN 0.379 nan 8.210 nan 0.000 0.458 460 P HA 0.326 nan 4.420 nan 0.000 0.280 460 P C -0.630 176.839 177.300 0.282 0.000 1.272 460 P CA -0.474 62.731 63.100 0.175 0.000 0.819 460 P CB 0.795 32.569 31.700 0.123 0.000 1.122 461 E N -0.041 120.241 120.200 0.137 0.000 2.467 461 E HA 0.286 4.631 4.350 -0.009 0.000 0.264 461 E C -0.257 176.294 176.600 -0.082 0.000 1.020 461 E CA 0.142 56.556 56.400 0.024 0.000 0.945 461 E CB 0.059 29.735 29.700 -0.040 0.000 0.942 461 E HN 0.542 nan 8.360 nan 0.000 0.449 462 A N 4.647 127.144 122.820 -0.538 0.000 2.252 462 A HA 0.578 4.893 4.320 -0.009 0.000 0.305 462 A C -2.247 174.954 177.584 -0.639 0.000 1.097 462 A CA -1.459 49.936 52.037 -1.070 0.000 0.849 462 A CB -0.005 17.766 19.000 -2.049 0.000 1.142 462 A HN 0.613 nan 8.150 nan 0.000 0.499 463 P HA 0.189 nan 4.420 nan 0.000 0.268 463 P C -0.843 176.319 177.300 -0.229 0.000 1.205 463 P CA 0.263 63.126 63.100 -0.395 0.000 0.771 463 P CB 0.310 31.798 31.700 -0.352 0.000 0.858 464 R N 2.657 123.098 120.500 -0.098 0.000 2.471 464 R HA 0.201 4.535 4.340 -0.009 0.000 0.292 464 R C -0.430 175.879 176.300 0.015 0.000 1.192 464 R CA -0.239 55.839 56.100 -0.036 0.000 1.257 464 R CB 0.120 30.388 30.300 -0.053 0.000 1.130 464 R HN 0.474 nan 8.270 nan 0.000 0.558 465 D N 0.729 121.173 120.400 0.073 0.000 2.673 465 D HA 0.122 4.756 4.640 -0.009 0.000 0.278 465 D C 1.050 177.375 176.300 0.042 0.000 1.393 465 D CA -0.257 53.781 54.000 0.062 0.000 0.805 465 D CB 0.739 41.595 40.800 0.094 0.000 1.110 465 D HN 0.505 nan 8.370 nan 0.000 0.476 466 G N 0.272 109.090 108.800 0.030 0.000 2.189 466 G HA2 -0.329 3.626 3.960 -0.009 0.000 0.267 466 G HA3 -0.329 3.626 3.960 -0.009 0.000 0.267 466 G C 0.092 174.985 174.900 -0.011 0.000 0.975 466 G CA 0.446 45.550 45.100 0.006 0.000 0.644 466 G HN 0.497 nan 8.290 nan 0.000 0.537 467 Q N -0.203 119.590 119.800 -0.011 0.000 2.248 467 Q HA 0.753 5.088 4.340 -0.009 0.000 0.263 467 Q C 0.258 176.166 176.000 -0.153 0.000 1.007 467 Q CA -0.276 55.458 55.803 -0.116 0.000 0.877 467 Q CB 1.879 30.486 28.738 -0.218 0.000 1.315 467 Q HN 0.645 nan 8.270 nan 0.000 0.454 468 A N 1.071 123.762 122.820 -0.215 0.000 2.279 468 A HA 0.646 4.960 4.320 -0.009 0.000 0.303 468 A C -1.408 175.985 177.584 -0.318 0.000 1.108 468 A CA -0.134 51.817 52.037 -0.144 0.000 0.830 468 A CB 0.423 19.386 19.000 -0.062 0.000 1.106 468 A HN 0.617 nan 8.150 nan 0.000 0.493 469 Y N -0.928 119.360 120.300 -0.019 0.000 2.524 469 Y HA 0.510 5.054 4.550 -0.009 0.000 0.347 469 Y C 0.128 176.190 175.900 0.270 0.000 1.005 469 Y CA -0.631 57.524 58.100 0.092 0.000 1.025 469 Y CB 2.500 40.909 38.460 -0.085 0.000 1.275 469 Y HN 0.727 nan 8.280 nan 0.000 0.460 470 V N -0.181 120.085 119.914 0.587 0.000 3.001 470 V HA 0.749 4.864 4.120 -0.009 0.000 0.314 470 V C -0.952 175.406 176.094 0.441 0.000 1.099 470 V CA -1.338 61.234 62.300 0.454 0.000 0.989 470 V CB 2.018 33.925 31.823 0.141 0.000 1.040 470 V HN 0.729 nan 8.190 nan 0.000 0.434 471 R N 2.093 122.649 120.500 0.093 0.000 2.265 471 R HA 0.634 4.969 4.340 -0.009 0.000 0.319 471 R C -0.546 175.680 176.300 -0.124 0.000 1.006 471 R CA -0.183 55.772 56.100 -0.242 0.000 0.880 471 R CB 0.851 30.830 30.300 -0.536 0.000 1.077 471 R HN 0.958 nan 8.270 nan 0.000 0.454 472 K N 3.464 123.819 120.400 -0.075 0.000 2.565 472 K HA 0.181 4.495 4.320 -0.009 0.000 0.249 472 K C -1.299 175.288 176.600 -0.023 0.000 0.958 472 K CA -0.512 55.759 56.287 -0.026 0.000 0.806 472 K CB 1.030 33.573 32.500 0.072 0.000 1.194 472 K HN 0.681 nan 8.250 nan 0.000 0.434 473 D N 3.499 123.875 120.400 -0.039 0.000 2.737 473 D HA -0.165 4.469 4.640 -0.009 0.000 0.238 473 D C 0.622 176.889 176.300 -0.055 0.000 1.157 473 D CA 1.879 55.859 54.000 -0.033 0.000 0.694 473 D CB -1.123 39.678 40.800 0.002 0.000 1.021 473 D HN 1.105 nan 8.370 nan 0.000 0.420 474 G N 0.324 109.063 108.800 -0.102 0.000 2.212 474 G HA2 -0.332 3.623 3.960 -0.009 0.000 0.267 474 G HA3 -0.332 3.623 3.960 -0.009 0.000 0.267 474 G C 0.148 174.961 174.900 -0.144 0.000 1.002 474 G CA 1.188 46.211 45.100 -0.129 0.000 0.729 474 G HN 0.804 nan 8.290 nan 0.000 0.517 475 E N -0.970 119.146 120.200 -0.140 0.000 2.367 475 E HA 0.460 4.805 4.350 -0.009 0.000 0.273 475 E C -0.995 175.565 176.600 -0.067 0.000 0.903 475 E CA -1.540 54.812 56.400 -0.081 0.000 0.764 475 E CB 1.069 30.785 29.700 0.026 0.000 1.252 475 E HN 0.238 nan 8.360 nan 0.000 0.446 476 W N 1.906 123.232 121.300 0.043 0.000 2.316 476 W HA 0.462 5.120 4.660 -0.004 0.000 0.311 476 W C -0.545 176.116 176.519 0.237 0.000 1.217 476 W CA -0.450 56.942 57.345 0.079 0.000 1.199 476 W CB 1.619 31.000 29.460 -0.133 0.000 1.202 476 W HN 0.213 nan 8.180 nan 0.000 0.528 477 V N 4.915 125.260 119.914 0.718 0.000 2.841 477 V HA 0.296 4.410 4.120 -0.009 0.000 0.310 477 V C -0.032 176.359 176.094 0.496 0.000 1.090 477 V CA -1.402 61.252 62.300 0.589 0.000 0.930 477 V CB 1.734 33.823 31.823 0.443 0.000 1.014 477 V HN 0.299 nan 8.190 nan 0.000 0.425 478 L N 3.669 124.980 121.223 0.147 0.000 2.559 478 L HA 0.005 4.339 4.340 -0.009 0.000 0.274 478 L C 1.532 178.453 176.870 0.086 0.000 1.205 478 L CA 0.047 54.773 54.840 -0.191 0.000 0.907 478 L CB 0.068 41.991 42.059 -0.228 0.000 1.153 478 L HN 0.709 nan 8.230 nan 0.000 0.490 479 L N 2.486 123.756 121.223 0.078 0.000 2.083 479 L HA -0.138 4.196 4.340 -0.009 0.000 0.209 479 L C 2.310 179.312 176.870 0.220 0.000 1.083 479 L CA 1.688 56.678 54.840 0.250 0.000 0.752 479 L CB -0.232 41.892 42.059 0.108 0.000 0.899 479 L HN 0.681 nan 8.230 nan 0.000 0.433 480 S N -1.012 114.711 115.700 0.038 0.000 2.442 480 S HA -0.161 4.304 4.470 -0.009 0.000 0.236 480 S C 1.760 176.326 174.600 -0.057 0.000 1.007 480 S CA 1.380 59.578 58.200 -0.003 0.000 0.965 480 S CB -0.495 62.677 63.200 -0.047 0.000 0.773 480 S HN 0.612 nan 8.310 nan 0.000 0.504 481 T N 0.973 115.430 114.554 -0.163 0.000 2.929 481 T HA -0.008 4.336 4.350 -0.009 0.000 0.271 481 T C 0.800 175.176 174.700 -0.541 0.000 1.085 481 T CA 1.044 62.899 62.100 -0.408 0.000 1.125 481 T CB -0.238 68.255 68.868 -0.626 0.000 0.874 481 T HN 0.493 nan 8.240 nan 0.000 0.494 482 F N -0.701 119.249 119.950 -0.000 0.000 2.717 482 F HA 0.432 4.953 4.527 -0.010 0.000 0.297 482 F C 1.411 177.211 175.800 0.001 0.000 1.113 482 F CA -0.078 57.925 58.000 0.005 0.000 1.319 482 F CB 0.133 39.141 39.000 0.013 0.000 1.097 482 F HN -0.008 nan 8.300 nan 0.000 0.595 483 L N -0.363 120.948 121.223 0.147 0.000 2.685 483 L HA 0.224 4.558 4.340 -0.009 0.000 0.233 483 L C 0.039 176.930 176.870 0.036 0.000 1.173 483 L CA 0.188 55.080 54.840 0.086 0.000 0.961 483 L CB -0.142 41.960 42.059 0.072 0.000 1.217 483 L HN -0.083 nan 8.230 nan 0.000 0.478 484 S N 1.219 116.928 115.700 0.014 0.000 2.532 484 S HA 0.405 4.870 4.470 -0.009 0.000 0.318 484 S C -1.649 172.949 174.600 -0.003 0.000 1.083 484 S CA -1.059 57.136 58.200 -0.008 0.000 1.131 484 S CB 0.966 64.143 63.200 -0.038 0.000 0.973 484 S HN 0.165 nan 8.310 nan 0.000 0.468 485 P HA 0.000 nan 4.420 nan 0.000 0.000 485 P CA 0.000 63.104 63.100 0.007 0.000 0.000 485 P CB 0.000 31.706 31.700 0.009 0.000 0.000