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 3i22_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 F N 0.392 120.268 119.950 -0.124 0.000 2.781 2 F HA -0.124 4.403 4.527 -0.000 0.000 0.350 2 F C 0.214 175.901 175.800 -0.189 0.000 1.048 2 F CA 1.375 59.261 58.000 -0.190 0.000 1.134 2 F CB -1.930 36.901 39.000 -0.281 0.000 1.440 2 F HN 0.659 nan 8.300 nan 0.000 0.799 3 T N -0.142 114.422 114.554 0.017 0.000 2.829 3 T HA 0.929 5.279 4.350 -0.000 0.000 0.280 3 T C -0.081 174.604 174.700 -0.026 0.000 0.999 3 T CA -0.770 61.310 62.100 -0.033 0.000 0.983 3 T CB 2.725 71.568 68.868 -0.041 0.000 0.968 3 T HN 0.293 nan 8.240 nan 0.000 0.446 4 I N 1.700 122.237 120.570 -0.055 0.000 2.969 4 I HA 0.482 4.652 4.170 -0.000 0.000 0.307 4 I C -0.608 175.485 176.117 -0.040 0.000 1.149 4 I CA -1.304 59.979 61.300 -0.028 0.000 1.008 4 I CB 2.464 40.454 38.000 -0.017 0.000 1.232 4 I HN 0.641 nan 8.210 nan 0.000 0.435 5 N N 2.433 121.126 118.700 -0.011 0.000 2.479 5 N HA 0.695 5.435 4.740 -0.000 0.000 0.285 5 N C -1.189 174.315 175.510 -0.010 0.000 1.075 5 N CA -0.184 52.858 53.050 -0.014 0.000 0.967 5 N CB 1.547 40.034 38.487 0.001 0.000 1.137 5 N HN 0.784 nan 8.380 nan 0.000 0.472 6 A N 2.524 125.328 122.820 -0.027 0.000 2.381 6 A HA 0.519 4.839 4.320 -0.000 0.000 0.299 6 A C -0.711 176.861 177.584 -0.020 0.000 1.049 6 A CA -0.798 51.224 52.037 -0.025 0.000 0.715 6 A CB 0.958 19.927 19.000 -0.052 0.000 1.222 6 A HN 0.682 nan 8.150 nan 0.000 0.428 7 E N 0.598 120.791 120.200 -0.010 0.000 2.302 7 E HA 0.490 4.840 4.350 -0.000 0.000 0.255 7 E C 0.090 176.686 176.600 -0.007 0.000 1.099 7 E CA -0.663 55.733 56.400 -0.006 0.000 0.929 7 E CB 1.356 31.057 29.700 0.002 0.000 1.203 7 E HN 0.702 nan 8.360 nan 0.000 0.459 8 V N -0.858 119.055 119.914 -0.003 0.000 2.583 8 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 8 V C 0.153 176.249 176.094 0.002 0.000 1.051 8 V CA -0.812 61.488 62.300 -0.000 0.000 1.010 8 V CB 0.287 32.111 31.823 0.002 0.000 0.988 8 V HN 0.610 nan 8.190 nan 0.000 0.478 9 R N 3.493 123.995 120.500 0.004 0.000 2.295 9 R HA 0.514 4.854 4.340 -0.000 0.000 0.324 9 R C 0.212 176.517 176.300 0.008 0.000 0.968 9 R CA -0.757 55.346 56.100 0.005 0.000 0.837 9 R CB 1.281 31.582 30.300 0.003 0.000 1.133 9 R HN 0.889 nan 8.270 nan 0.000 0.450 10 K N 2.119 122.524 120.400 0.009 0.000 2.469 10 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 10 K C -0.617 175.988 176.600 0.009 0.000 1.028 10 K CA 0.005 56.297 56.287 0.009 0.000 1.170 10 K CB 0.383 32.888 32.500 0.008 0.000 0.874 10 K HN 0.703 nan 8.250 nan 0.000 0.507 11 E N 0.315 120.521 120.200 0.009 0.000 2.433 11 E HA 0.233 4.583 4.350 -0.000 0.000 0.264 11 E C -1.074 175.531 176.600 0.007 0.000 0.960 11 E CA -1.063 55.342 56.400 0.008 0.000 0.866 11 E CB 1.387 31.092 29.700 0.009 0.000 1.615 11 E HN 0.233 nan 8.360 nan 0.000 0.442 12 Q N -1.175 118.627 119.800 0.005 0.000 2.894 12 Q HA 0.517 4.857 4.340 -0.000 0.000 0.328 12 Q C -0.380 175.618 176.000 -0.005 0.000 0.807 12 Q CA -0.384 55.419 55.803 -0.000 0.000 0.831 12 Q CB 0.177 28.915 28.738 0.000 0.000 1.389 12 Q HN 0.851 nan 8.270 nan 0.000 0.489 13 G N 0.335 109.127 108.800 -0.013 0.000 2.856 13 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.674 13 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.674 13 G C 0.273 175.165 174.900 -0.013 0.000 1.519 13 G CA 0.259 45.350 45.100 -0.015 0.000 0.940 13 G HN 0.978 nan 8.290 nan 0.000 0.564 14 K N 0.600 120.991 120.400 -0.014 0.000 2.032 14 K HA -0.200 4.120 4.320 -0.000 0.000 0.218 14 K C 2.779 179.382 176.600 0.005 0.000 1.054 14 K CA 3.000 59.283 56.287 -0.006 0.000 0.941 14 K CB -1.059 31.439 32.500 -0.004 0.000 0.720 14 K HN 1.276 nan 8.250 nan 0.000 0.449 15 G N 0.437 109.241 108.800 0.006 0.000 2.802 15 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.222 15 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.222 15 G C 1.625 176.534 174.900 0.016 0.000 1.248 15 G CA 2.286 47.393 45.100 0.012 0.000 0.787 15 G HN 0.605 nan 8.290 nan 0.000 0.643 16 A N -0.135 122.693 122.820 0.013 0.000 1.873 16 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 16 A C 2.716 180.313 177.584 0.023 0.000 1.193 16 A CA 3.001 55.048 52.037 0.017 0.000 0.629 16 A CB -1.061 17.947 19.000 0.012 0.000 0.826 16 A HN 0.710 nan 8.150 nan 0.000 0.447 17 S N -1.199 114.513 115.700 0.019 0.000 2.481 17 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 17 S C 1.995 176.623 174.600 0.048 0.000 0.996 17 S CA 1.007 59.223 58.200 0.026 0.000 0.942 17 S CB -0.353 62.853 63.200 0.010 0.000 0.768 17 S HN 0.574 nan 8.310 nan 0.000 0.520 18 R N 0.287 120.815 120.500 0.046 0.000 2.153 18 R HA 0.192 4.532 4.340 -0.000 0.000 0.218 18 R C 2.158 178.500 176.300 0.069 0.000 1.072 18 R CA 0.738 56.877 56.100 0.064 0.000 0.990 18 R CB -0.056 30.275 30.300 0.053 0.000 0.889 18 R HN 0.364 nan 8.270 nan 0.000 0.452 19 R N 0.412 120.945 120.500 0.054 0.000 2.323 19 R HA 0.026 4.366 4.340 -0.000 0.000 0.198 19 R C 1.577 177.915 176.300 0.062 0.000 0.988 19 R CA 0.484 56.615 56.100 0.052 0.000 1.041 19 R CB 0.006 30.329 30.300 0.038 0.000 0.926 19 R HN 0.229 nan 8.270 nan 0.000 0.476 20 L N -0.138 121.129 121.223 0.074 0.000 2.116 20 L HA 0.011 4.351 4.340 -0.000 0.000 0.200 20 L C 2.367 179.323 176.870 0.143 0.000 1.084 20 L CA 0.854 55.749 54.840 0.091 0.000 0.766 20 L CB -0.477 41.626 42.059 0.073 0.000 0.930 20 L HN 0.024 nan 8.230 nan 0.000 0.453 21 R N 0.882 121.490 120.500 0.181 0.000 2.097 21 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 21 R C 2.134 178.547 176.300 0.189 0.000 1.135 21 R CA 1.654 57.918 56.100 0.273 0.000 0.934 21 R CB -0.810 29.659 30.300 0.282 0.000 0.846 21 R HN 0.354 nan 8.270 nan 0.000 0.431 22 A N 0.343 123.239 122.820 0.128 0.000 2.277 22 A HA 0.084 4.404 4.320 -0.000 0.000 0.208 22 A C 1.347 178.971 177.584 0.066 0.000 1.202 22 A CA 1.333 53.419 52.037 0.082 0.000 0.762 22 A CB -0.199 18.842 19.000 0.069 0.000 0.770 22 A HN 0.432 nan 8.150 nan 0.000 0.487 23 A N -1.047 121.823 122.820 0.083 0.000 2.568 23 A HA 0.470 4.790 4.320 -0.000 0.000 0.287 23 A C 0.465 178.098 177.584 0.081 0.000 0.967 23 A CA 0.242 52.320 52.037 0.067 0.000 1.004 23 A CB -0.517 18.519 19.000 0.059 0.000 1.233 23 A HN 0.551 nan 8.150 nan 0.000 0.513 24 N N -0.866 117.897 118.700 0.104 0.000 2.936 24 N HA -0.200 4.540 4.740 -0.000 0.000 0.236 24 N C 0.393 176.011 175.510 0.180 0.000 0.930 24 N CA 1.603 54.725 53.050 0.120 0.000 0.966 24 N CB -1.043 37.484 38.487 0.067 0.000 1.090 24 N HN 0.652 nan 8.380 nan 0.000 0.592 25 K N 0.175 120.688 120.400 0.187 0.000 2.760 25 K HA 0.720 5.040 4.320 -0.000 0.000 0.285 25 K C -0.399 176.379 176.600 0.297 0.000 1.016 25 K CA -0.374 56.032 56.287 0.199 0.000 1.087 25 K CB 0.801 33.374 32.500 0.122 0.000 1.427 25 K HN 0.125 nan 8.250 nan 0.000 0.524 26 F N 0.753 120.712 119.950 0.014 0.000 2.730 26 F HA 0.194 4.721 4.527 0.000 0.000 0.319 26 F C -3.144 172.645 175.800 -0.019 0.000 1.020 26 F CA -1.509 56.451 58.000 -0.068 0.000 1.136 26 F CB 1.172 39.994 39.000 -0.296 0.000 1.411 26 F HN 0.233 nan 8.300 nan 0.000 0.651 27 P HA 0.646 nan 4.420 nan 0.000 0.277 27 P C -1.200 175.708 177.300 -0.653 0.000 1.240 27 P CA -0.097 62.761 63.100 -0.405 0.000 0.798 27 P CB 1.949 33.617 31.700 -0.053 0.000 0.979 28 A N 1.720 124.296 122.820 -0.407 0.000 2.586 28 A HA 0.566 4.886 4.320 -0.000 0.000 0.296 28 A C -0.972 176.489 177.584 -0.205 0.000 1.040 28 A CA -0.552 51.140 52.037 -0.576 0.000 0.701 28 A CB 0.219 18.847 19.000 -0.620 0.000 1.277 28 A HN 0.427 nan 8.150 nan 0.000 0.413 29 I N -0.829 119.635 120.570 -0.178 0.000 3.133 29 I HA 0.910 5.080 4.170 -0.000 0.000 0.311 29 I C -0.318 175.757 176.117 -0.070 0.000 1.072 29 I CA -1.342 59.963 61.300 0.008 0.000 1.015 29 I CB 1.221 39.332 38.000 0.186 0.000 1.233 29 I HN 0.560 nan 8.210 nan 0.000 0.473 30 I N 1.745 122.268 120.570 -0.079 0.000 2.722 30 I HA 0.599 4.769 4.170 -0.000 0.000 0.295 30 I C -1.615 174.412 176.117 -0.150 0.000 1.161 30 I CA -0.614 60.555 61.300 -0.218 0.000 1.032 30 I CB 2.313 40.273 38.000 -0.067 0.000 1.244 30 I HN 0.792 nan 8.210 nan 0.000 0.421 31 Y N 2.950 123.294 120.300 0.075 0.000 2.638 31 Y HA 0.825 5.375 4.550 -0.000 0.000 0.334 31 Y C -0.332 175.596 175.900 0.047 0.000 1.182 31 Y CA -0.750 57.380 58.100 0.050 0.000 1.102 31 Y CB 0.578 39.065 38.460 0.045 0.000 1.343 31 Y HN 0.801 nan 8.280 nan 0.000 0.463 32 G N 0.402 109.380 108.800 0.297 0.000 2.579 32 G HA2 0.476 4.436 3.960 -0.000 0.000 0.080 32 G HA3 0.476 4.436 3.960 -0.000 0.000 0.080 32 G C 0.658 175.625 174.900 0.111 0.000 1.040 32 G CA 0.278 45.497 45.100 0.198 0.000 1.118 32 G HN 1.763 nan 8.290 nan 0.000 0.485 33 G N 1.043 109.889 108.800 0.077 0.000 3.451 33 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.371 33 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.371 33 G C 1.380 176.307 174.900 0.045 0.000 0.895 33 G CA 3.694 48.824 45.100 0.050 0.000 0.744 33 G HN 1.684 nan 8.290 nan 0.000 1.227 34 K N -0.455 119.967 120.400 0.038 0.000 2.474 34 K HA 0.343 4.663 4.320 -0.000 0.000 0.202 34 K C 0.888 177.509 176.600 0.034 0.000 1.248 34 K CA 0.230 56.535 56.287 0.031 0.000 0.946 34 K CB 0.317 32.830 32.500 0.022 0.000 1.102 34 K HN 0.541 nan 8.250 nan 0.000 0.541 35 E N 1.848 122.070 120.200 0.037 0.000 2.461 35 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 35 E C -0.177 176.453 176.600 0.049 0.000 1.143 35 E CA -0.039 56.383 56.400 0.037 0.000 0.994 35 E CB 0.413 30.133 29.700 0.034 0.000 0.973 35 E HN 0.407 nan 8.360 nan 0.000 0.457 36 A N 2.898 125.744 122.820 0.043 0.000 2.366 36 A HA 0.236 4.556 4.320 -0.000 0.000 0.249 36 A C -1.995 175.634 177.584 0.075 0.000 1.084 36 A CA -1.240 50.826 52.037 0.048 0.000 0.794 36 A CB -0.295 18.725 19.000 0.034 0.000 1.034 36 A HN 0.388 nan 8.150 nan 0.000 0.491 37 P HA 0.132 nan 4.420 nan 0.000 0.261 37 P C -0.837 176.533 177.300 0.115 0.000 1.183 37 P CA 0.136 63.323 63.100 0.144 0.000 0.761 37 P CB 0.332 32.101 31.700 0.115 0.000 0.785 38 L N 3.413 124.711 121.223 0.125 0.000 2.334 38 L HA 0.674 5.014 4.340 -0.000 0.000 0.275 38 L C -0.463 176.453 176.870 0.077 0.000 1.036 38 L CA -0.600 54.284 54.840 0.072 0.000 0.807 38 L CB 1.476 43.557 42.059 0.037 0.000 1.231 38 L HN 0.500 nan 8.230 nan 0.000 0.438 39 A N 6.715 129.565 122.820 0.051 0.000 2.410 39 A HA 0.690 5.010 4.320 -0.000 0.000 0.289 39 A C -0.595 177.000 177.584 0.018 0.000 1.200 39 A CA -0.545 51.520 52.037 0.048 0.000 0.751 39 A CB 0.285 19.317 19.000 0.053 0.000 1.161 39 A HN 0.692 nan 8.150 nan 0.000 0.459 40 I N -0.908 119.663 120.570 0.001 0.000 3.814 40 I HA 0.879 5.049 4.170 -0.000 0.000 0.268 40 I C -0.483 175.600 176.117 -0.056 0.000 1.133 40 I CA -0.757 60.530 61.300 -0.020 0.000 1.236 40 I CB 1.295 39.281 38.000 -0.023 0.000 1.379 40 I HN 0.679 nan 8.210 nan 0.000 0.463 41 E N 0.471 120.631 120.200 -0.068 0.000 2.442 41 E HA 0.604 4.954 4.350 -0.000 0.000 0.278 41 E C -1.874 174.690 176.600 -0.060 0.000 1.082 41 E CA -0.584 55.736 56.400 -0.132 0.000 0.861 41 E CB 2.163 31.807 29.700 -0.094 0.000 1.462 41 E HN 0.748 nan 8.360 nan 0.000 0.458 42 L N -0.745 120.466 121.223 -0.019 0.000 2.363 42 L HA 0.532 4.872 4.340 -0.000 0.000 0.239 42 L C -0.727 176.304 176.870 0.267 0.000 1.172 42 L CA -0.992 53.956 54.840 0.179 0.000 1.126 42 L CB 1.158 43.435 42.059 0.364 0.000 1.616 42 L HN 0.518 nan 8.230 nan 0.000 0.457 43 D N -1.219 119.359 120.400 0.296 0.000 2.308 43 D HA 0.201 4.841 4.640 -0.000 0.000 0.242 43 D C 0.141 176.561 176.300 0.200 0.000 1.059 43 D CA -0.161 53.974 54.000 0.226 0.000 0.830 43 D CB 1.574 42.458 40.800 0.140 0.000 1.161 43 D HN 0.493 nan 8.370 nan 0.000 0.494 44 H N 2.239 121.360 119.070 0.085 0.000 2.568 44 H HA -0.080 4.476 4.556 -0.000 0.000 0.281 44 H C 0.755 176.009 175.328 -0.122 0.000 1.028 44 H CA 0.942 56.931 56.048 -0.100 0.000 1.199 44 H CB 0.763 30.502 29.762 -0.039 0.000 1.352 44 H HN 0.330 nan 8.280 nan 0.000 0.605 45 D N -0.719 119.737 120.400 0.093 0.000 2.995 45 D HA -0.038 4.602 4.640 -0.000 0.000 0.289 45 D C 1.842 178.167 176.300 0.042 0.000 1.116 45 D CA 0.256 54.282 54.000 0.043 0.000 0.994 45 D CB 0.359 41.180 40.800 0.035 0.000 1.209 45 D HN -0.005 nan 8.370 nan 0.000 0.458 46 K N 0.748 121.188 120.400 0.065 0.000 2.000 46 K HA -0.119 4.201 4.320 -0.000 0.000 0.218 46 K C 2.052 178.713 176.600 0.102 0.000 1.053 46 K CA 1.324 57.659 56.287 0.081 0.000 0.946 46 K CB -0.806 31.749 32.500 0.092 0.000 0.723 46 K HN 0.030 nan 8.250 nan 0.000 0.446 47 V N 0.709 120.688 119.914 0.109 0.000 2.867 47 V HA -0.225 3.895 4.120 -0.000 0.000 0.260 47 V C 2.091 178.209 176.094 0.039 0.000 1.099 47 V CA 1.518 63.904 62.300 0.143 0.000 1.122 47 V CB -0.529 31.397 31.823 0.172 0.000 0.708 47 V HN 0.302 nan 8.190 nan 0.000 0.490 48 M N 1.041 120.633 119.600 -0.014 0.000 2.081 48 M HA -0.046 4.434 4.480 -0.000 0.000 0.261 48 M C 2.007 178.307 176.300 0.002 0.000 1.075 48 M CA 1.730 57.003 55.300 -0.045 0.000 1.133 48 M CB -0.719 31.860 32.600 -0.035 0.000 1.330 48 M HN 0.276 nan 8.290 nan 0.000 0.414 49 N N -0.310 118.414 118.700 0.041 0.000 2.166 49 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 49 N C 1.753 177.341 175.510 0.130 0.000 1.019 49 N CA 1.642 54.731 53.050 0.066 0.000 0.856 49 N CB -0.386 38.138 38.487 0.061 0.000 0.993 49 N HN 0.467 nan 8.380 nan 0.000 0.426 50 M N 0.662 120.382 119.600 0.199 0.000 2.132 50 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 50 M C 2.216 178.742 176.300 0.376 0.000 1.065 50 M CA 1.476 57.012 55.300 0.392 0.000 1.122 50 M CB -0.292 32.594 32.600 0.478 0.000 1.365 50 M HN 0.098 nan 8.290 nan 0.000 0.411 51 Q N 0.711 120.521 119.800 0.018 0.000 2.291 51 Q HA -0.044 4.296 4.340 -0.000 0.000 0.205 51 Q C 1.613 177.556 176.000 -0.095 0.000 0.970 51 Q CA 1.804 57.342 55.803 -0.441 0.000 0.876 51 Q CB -0.447 27.997 28.738 -0.490 0.000 0.935 51 Q HN 0.420 nan 8.270 nan 0.000 0.455 52 A N 0.617 123.447 122.820 0.017 0.000 2.067 52 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 52 A C 0.617 178.265 177.584 0.106 0.000 1.156 52 A CA 0.324 52.393 52.037 0.053 0.000 0.683 52 A CB -0.120 18.907 19.000 0.044 0.000 0.808 52 A HN 0.107 nan 8.150 nan 0.000 0.455 53 K N 0.990 121.492 120.400 0.170 0.000 2.382 53 K HA 0.286 4.606 4.320 -0.000 0.000 0.286 53 K C 1.171 177.912 176.600 0.235 0.000 1.062 53 K CA 0.526 56.951 56.287 0.230 0.000 1.000 53 K CB 0.581 33.314 32.500 0.389 0.000 0.954 53 K HN 0.270 nan 8.250 nan 0.000 0.470 54 A N 4.419 127.353 122.820 0.190 0.000 2.093 54 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 54 A C 1.633 179.364 177.584 0.245 0.000 1.162 54 A CA 1.547 53.700 52.037 0.194 0.000 0.655 54 A CB -0.190 18.889 19.000 0.132 0.000 0.805 54 A HN 0.817 nan 8.150 nan 0.000 0.461 55 E N -1.881 118.479 120.200 0.266 0.000 1.983 55 E HA 0.070 4.420 4.350 -0.000 0.000 0.202 55 E C 1.225 177.948 176.600 0.205 0.000 0.944 55 E CA 0.648 57.222 56.400 0.290 0.000 0.903 55 E CB -0.327 29.631 29.700 0.430 0.000 0.843 55 E HN 0.388 nan 8.360 nan 0.000 0.542 56 F N 0.248 120.028 119.950 -0.285 0.000 1.957 56 F HA -0.443 4.084 4.527 0.000 0.000 0.234 56 F C 1.793 177.156 175.800 -0.728 0.000 1.259 56 F CA 2.375 59.739 58.000 -1.060 0.000 2.014 56 F CB -1.434 36.989 39.000 -0.961 0.000 0.566 56 F HN 0.265 nan 8.300 nan 0.000 0.248 57 Y N 0.875 121.352 120.300 0.295 0.000 2.736 57 Y HA -0.016 4.534 4.550 0.000 0.000 0.298 57 Y C 2.262 178.205 175.900 0.072 0.000 1.156 57 Y CA 0.702 58.910 58.100 0.180 0.000 1.384 57 Y CB -0.997 37.536 38.460 0.123 0.000 0.976 57 Y HN 0.335 nan 8.280 nan 0.000 0.556 58 S N -0.153 115.617 115.700 0.118 0.000 2.269 58 S HA -0.098 4.372 4.470 -0.000 0.000 0.167 58 S C 1.102 175.742 174.600 0.068 0.000 1.319 58 S CA 0.083 58.351 58.200 0.114 0.000 2.086 58 S CB -0.214 63.078 63.200 0.154 0.000 0.582 58 S HN 0.500 nan 8.310 nan 0.000 0.360 59 E N -0.261 119.977 120.200 0.063 0.000 3.136 59 E HA 0.197 4.547 4.350 -0.000 0.000 0.271 59 E C -0.749 175.846 176.600 -0.008 0.000 1.454 59 E CA -0.234 56.192 56.400 0.042 0.000 1.194 59 E CB 0.399 30.137 29.700 0.064 0.000 1.175 59 E HN 0.339 nan 8.360 nan 0.000 0.726 60 V N 3.366 123.274 119.914 -0.011 0.000 2.364 60 V HA 0.057 4.177 4.120 -0.000 0.000 0.252 60 V C 0.022 176.063 176.094 -0.089 0.000 1.075 60 V CA -0.030 62.245 62.300 -0.043 0.000 1.033 60 V CB -1.105 30.702 31.823 -0.027 0.000 1.116 60 V HN 0.346 nan 8.190 nan 0.000 0.488 61 L N 3.340 124.454 121.223 -0.182 0.000 2.678 61 L HA 0.260 4.600 4.340 -0.000 0.000 0.276 61 L C 0.895 177.620 176.870 -0.242 0.000 1.142 61 L CA -0.044 54.624 54.840 -0.286 0.000 0.961 61 L CB -0.878 40.840 42.059 -0.568 0.000 1.291 61 L HN 0.652 nan 8.230 nan 0.000 0.476 62 T N 1.097 115.555 114.554 -0.161 0.000 2.863 62 T HA 0.492 4.842 4.350 -0.000 0.000 0.299 62 T C -0.008 174.584 174.700 -0.180 0.000 0.973 62 T CA -0.508 61.500 62.100 -0.152 0.000 0.994 62 T CB 0.014 68.827 68.868 -0.092 0.000 0.961 62 T HN 0.368 nan 8.240 nan 0.000 0.552 63 I N 4.752 125.163 120.570 -0.265 0.000 2.269 63 I HA 0.179 4.349 4.170 -0.000 0.000 0.293 63 I C 0.269 176.274 176.117 -0.186 0.000 1.106 63 I CA -0.665 60.475 61.300 -0.267 0.000 1.248 63 I CB 0.773 38.493 38.000 -0.466 0.000 1.444 63 I HN 0.453 nan 8.210 nan 0.000 0.497 64 V N 7.067 126.909 119.914 -0.121 0.000 2.585 64 V HA 0.187 4.307 4.120 -0.000 0.000 0.296 64 V C 0.173 176.222 176.094 -0.076 0.000 1.035 64 V CA -0.211 62.037 62.300 -0.087 0.000 1.084 64 V CB 1.272 33.059 31.823 -0.061 0.000 0.953 64 V HN 0.477 nan 8.190 nan 0.000 0.483 65 V N 4.733 124.607 119.914 -0.066 0.000 2.524 65 V HA 0.496 4.616 4.120 -0.000 0.000 0.297 65 V C -0.428 175.645 176.094 -0.035 0.000 1.035 65 V CA -0.500 61.770 62.300 -0.050 0.000 0.867 65 V CB 1.312 33.101 31.823 -0.056 0.000 1.004 65 V HN 0.999 nan 8.190 nan 0.000 0.426 66 D N 4.967 125.352 120.400 -0.025 0.000 2.718 66 D HA -0.147 4.493 4.640 -0.000 0.000 0.242 66 D C 1.049 177.338 176.300 -0.019 0.000 1.123 66 D CA 1.777 55.766 54.000 -0.018 0.000 0.690 66 D CB -1.274 39.517 40.800 -0.015 0.000 1.059 66 D HN 1.934 nan 8.370 nan 0.000 0.429 67 G N 0.127 108.915 108.800 -0.021 0.000 2.160 67 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.251 67 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.251 67 G C 0.237 175.124 174.900 -0.022 0.000 1.008 67 G CA 1.294 46.383 45.100 -0.019 0.000 0.724 67 G HN 0.884 nan 8.290 nan 0.000 0.514 68 K N -1.209 119.174 120.400 -0.029 0.000 2.548 68 K HA 0.728 5.048 4.320 -0.000 0.000 0.282 68 K C -0.827 175.747 176.600 -0.043 0.000 1.006 68 K CA -1.116 55.153 56.287 -0.031 0.000 0.892 68 K CB 1.630 34.114 32.500 -0.026 0.000 1.499 68 K HN 0.087 nan 8.250 nan 0.000 0.433 69 E N 2.152 122.326 120.200 -0.044 0.000 2.222 69 E HA 0.239 4.589 4.350 -0.000 0.000 0.272 69 E C -0.042 176.523 176.600 -0.059 0.000 0.982 69 E CA -0.701 55.666 56.400 -0.056 0.000 0.842 69 E CB 1.142 30.812 29.700 -0.050 0.000 1.144 69 E HN 0.733 nan 8.360 nan 0.000 0.397 70 I N -0.380 120.143 120.570 -0.079 0.000 4.730 70 I HA 0.213 4.383 4.170 -0.000 0.000 0.332 70 I C -0.097 175.972 176.117 -0.081 0.000 1.299 70 I CA -0.346 60.908 61.300 -0.076 0.000 1.294 70 I CB -0.745 37.199 38.000 -0.093 0.000 1.317 70 I HN 0.560 nan 8.210 nan 0.000 0.457 71 K N 3.199 123.540 120.400 -0.098 0.000 4.856 71 K HA -0.113 4.207 4.320 -0.000 0.000 0.306 71 K C 0.060 176.603 176.600 -0.095 0.000 0.895 71 K CA 0.631 56.863 56.287 -0.091 0.000 0.963 71 K CB -1.159 31.309 32.500 -0.053 0.000 1.737 71 K HN 0.510 nan 8.250 nan 0.000 0.424 72 V N -1.138 118.681 119.914 -0.158 0.000 2.785 72 V HA 0.568 4.688 4.120 -0.000 0.000 0.300 72 V C 0.390 176.456 176.094 -0.047 0.000 1.062 72 V CA -0.622 61.602 62.300 -0.127 0.000 1.029 72 V CB 1.924 33.566 31.823 -0.301 0.000 1.024 72 V HN 0.305 nan 8.190 nan 0.000 0.477 73 K N 2.371 122.807 120.400 0.059 0.000 2.259 73 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 73 K C -0.216 176.510 176.600 0.210 0.000 0.936 73 K CA -0.371 55.975 56.287 0.097 0.000 0.810 73 K CB 1.934 34.480 32.500 0.076 0.000 1.143 73 K HN 1.148 nan 8.250 nan 0.000 0.427 74 A N 3.575 126.544 122.820 0.248 0.000 2.484 74 A HA 0.047 4.367 4.320 -0.000 0.000 0.268 74 A C 0.696 178.413 177.584 0.221 0.000 1.114 74 A CA 0.341 52.584 52.037 0.343 0.000 0.780 74 A CB 0.323 19.681 19.000 0.596 0.000 1.061 74 A HN 0.737 nan 8.150 nan 0.000 0.505 75 Q N 1.276 121.151 119.800 0.126 0.000 2.619 75 Q HA 0.156 4.496 4.340 -0.000 0.000 0.195 75 Q C -0.676 175.349 176.000 0.042 0.000 0.910 75 Q CA 1.067 56.918 55.803 0.079 0.000 0.862 75 Q CB 0.398 29.182 28.738 0.077 0.000 1.123 75 Q HN 0.862 nan 8.270 nan 0.000 0.636 76 D N -0.459 119.942 120.400 0.002 0.000 2.855 76 D HA 0.287 4.927 4.640 -0.000 0.000 0.241 76 D C -1.583 174.689 176.300 -0.046 0.000 1.277 76 D CA -0.161 53.835 54.000 -0.007 0.000 0.918 76 D CB 2.779 43.597 40.800 0.029 0.000 1.462 76 D HN -0.137 nan 8.370 nan 0.000 0.559 77 V N 3.097 122.988 119.914 -0.038 0.000 2.432 77 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 77 V C -0.423 175.672 176.094 0.001 0.000 1.043 77 V CA -0.114 62.162 62.300 -0.039 0.000 0.925 77 V CB 1.450 33.250 31.823 -0.038 0.000 0.985 77 V HN 0.533 nan 8.190 nan 0.000 0.466 78 Q N 7.168 126.994 119.800 0.044 0.000 2.563 78 Q HA 0.344 4.684 4.340 -0.000 0.000 0.232 78 Q C 0.705 176.754 176.000 0.082 0.000 1.106 78 Q CA -0.610 55.239 55.803 0.077 0.000 0.913 78 Q CB 0.474 29.295 28.738 0.139 0.000 1.175 78 Q HN 0.906 nan 8.270 nan 0.000 0.540 79 R N 1.248 121.776 120.500 0.047 0.000 2.847 79 R HA 0.190 4.530 4.340 -0.000 0.000 0.157 79 R C -0.324 176.038 176.300 0.104 0.000 0.803 79 R CA -0.334 55.801 56.100 0.058 0.000 1.442 79 R CB -0.037 30.282 30.300 0.032 0.000 0.748 79 R HN 0.465 nan 8.270 nan 0.000 0.554 80 H N -0.451 118.628 119.070 0.016 0.000 2.492 80 H HA 0.274 4.830 4.556 -0.000 0.000 0.345 80 H C -1.902 173.450 175.328 0.040 0.000 1.136 80 H CA -2.013 54.047 56.048 0.020 0.000 1.202 80 H CB 1.971 31.716 29.762 -0.029 0.000 1.524 80 H HN 0.345 nan 8.280 nan 0.000 0.506 81 P HA -0.143 nan 4.420 nan 0.000 0.217 81 P C -0.317 177.170 177.300 0.312 0.000 1.148 81 P CA 1.920 65.030 63.100 0.017 0.000 0.828 81 P CB 0.139 31.824 31.700 -0.026 0.000 0.783 82 Y N -5.356 115.126 120.300 0.304 0.000 3.215 82 Y HA 0.344 4.894 4.550 0.000 0.000 0.206 82 Y C -0.006 176.012 175.900 0.198 0.000 1.054 82 Y CA -0.896 57.337 58.100 0.221 0.000 1.550 82 Y CB -0.275 38.261 38.460 0.128 0.000 1.434 82 Y HN -0.506 nan 8.280 nan 0.000 0.391 83 K N 4.431 124.391 120.400 -0.734 0.000 2.453 83 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 83 K C -2.631 173.683 176.600 -0.478 0.000 1.045 83 K CA -1.491 54.347 56.287 -0.748 0.000 1.059 83 K CB 0.157 31.976 32.500 -1.135 0.000 0.901 83 K HN 0.196 nan 8.250 nan 0.000 0.475 84 P HA -0.063 nan 4.420 nan 0.000 0.257 84 P C -0.428 176.768 177.300 -0.175 0.000 1.359 84 P CA 0.590 63.601 63.100 -0.149 0.000 1.239 84 P CB -0.102 31.536 31.700 -0.104 0.000 1.549 85 K N 1.155 121.480 120.400 -0.126 0.000 2.680 85 K HA 0.497 4.817 4.320 -0.000 0.000 0.295 85 K C -1.428 175.231 176.600 0.100 0.000 1.052 85 K CA -1.056 55.215 56.287 -0.026 0.000 0.863 85 K CB 0.622 33.028 32.500 -0.156 0.000 1.549 85 K HN -0.024 nan 8.250 nan 0.000 0.391 86 L N 0.036 121.312 121.223 0.089 0.000 2.335 86 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 86 L C 0.584 177.400 176.870 -0.091 0.000 1.016 86 L CA -0.626 54.110 54.840 -0.174 0.000 0.805 86 L CB 1.577 43.254 42.059 -0.636 0.000 1.311 86 L HN 0.831 nan 8.230 nan 0.000 0.456 87 Q N -1.362 118.522 119.800 0.141 0.000 2.106 87 Q HA 0.167 4.507 4.340 -0.000 0.000 0.230 87 Q C -0.942 175.343 176.000 0.475 0.000 0.720 87 Q CA -0.174 55.821 55.803 0.321 0.000 0.899 87 Q CB 1.785 30.658 28.738 0.225 0.000 1.232 87 Q HN 0.660 nan 8.270 nan 0.000 0.461 88 H N -0.308 118.980 119.070 0.365 0.000 2.988 88 H HA 0.406 4.962 4.556 -0.000 0.000 0.284 88 H C -1.918 173.453 175.328 0.072 0.000 1.284 88 H CA -0.725 55.389 56.048 0.110 0.000 1.431 88 H CB 0.795 30.555 29.762 -0.002 0.000 1.954 88 H HN 0.132 nan 8.280 nan 0.000 0.509 89 I N 0.246 120.395 120.570 -0.701 0.000 2.913 89 I HA 0.494 4.664 4.170 -0.000 0.000 0.302 89 I C -1.405 174.260 176.117 -0.752 0.000 1.246 89 I CA -1.021 59.952 61.300 -0.545 0.000 1.010 89 I CB 2.645 40.363 38.000 -0.470 0.000 1.259 89 I HN 0.471 nan 8.210 nan 0.000 0.434 90 D N 4.989 125.132 120.400 -0.429 0.000 2.456 90 D HA 0.465 5.105 4.640 -0.000 0.000 0.219 90 D C -0.841 175.208 176.300 -0.419 0.000 1.126 90 D CA 0.238 54.063 54.000 -0.292 0.000 0.890 90 D CB 0.634 41.505 40.800 0.118 0.000 1.025 90 D HN 0.283 nan 8.370 nan 0.000 0.511 91 F N 1.284 121.021 119.950 -0.356 0.000 2.389 91 F HA 0.348 4.875 4.527 0.000 0.000 0.337 91 F C 1.227 176.719 175.800 -0.514 0.000 1.112 91 F CA -0.697 57.114 58.000 -0.315 0.000 1.192 91 F CB 0.808 39.661 39.000 -0.245 0.000 1.185 91 F HN 0.082 nan 8.300 nan 0.000 0.552 92 V N 1.036 120.928 119.914 -0.036 0.000 3.344 92 V HA 0.632 4.752 4.120 -0.000 0.000 0.301 92 V C 0.023 176.112 176.094 -0.007 0.000 1.286 92 V CA -0.760 61.505 62.300 -0.058 0.000 1.028 92 V CB 2.008 33.871 31.823 0.068 0.000 1.223 92 V HN 0.821 nan 8.190 nan 0.000 0.478 93 R N -0.442 120.076 120.500 0.030 0.000 2.716 93 R HA 0.718 5.058 4.340 -0.000 0.000 0.186 93 R C 0.510 176.826 176.300 0.026 0.000 0.830 93 R CA 0.563 56.672 56.100 0.016 0.000 1.059 93 R CB 0.849 31.162 30.300 0.022 0.000 1.531 93 R HN 0.932 nan 8.270 nan 0.000 0.633 94 A N 0.000 122.848 122.820 0.047 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.062 52.037 0.043 0.000 0.836 94 A CB 0.000 19.025 19.000 0.041 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486