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 2qbk_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 51.923 52.037 -0.189 0.000 0.836 1 A CB 0.000 18.628 19.000 -0.620 0.000 0.831 2 A N 0.529 123.430 122.820 0.136 0.000 2.483 2 A HA 0.507 4.827 4.320 -0.000 0.000 0.238 2 A C 1.033 178.748 177.584 0.219 0.000 1.070 2 A CA 0.419 52.531 52.037 0.124 0.000 0.770 2 A CB 0.268 19.306 19.000 0.064 0.000 1.008 2 A HN 0.445 nan 8.150 nan 0.000 0.497 3 K N 0.490 120.967 120.400 0.128 0.000 2.352 3 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 3 K C -0.425 176.156 176.600 -0.033 0.000 1.038 3 K CA 0.521 56.843 56.287 0.059 0.000 1.023 3 K CB 0.312 32.846 32.500 0.057 0.000 0.840 3 K HN 0.613 nan 8.250 nan 0.000 0.519 4 I N 2.493 123.058 120.570 -0.007 0.000 2.563 4 I HA 0.210 4.380 4.170 -0.000 0.000 0.276 4 I C 0.282 176.395 176.117 -0.006 0.000 1.074 4 I CA -0.547 60.743 61.300 -0.017 0.000 1.124 4 I CB 0.787 38.785 38.000 -0.004 0.000 1.225 4 I HN -0.040 nan 8.210 nan 0.000 0.482 5 R N 2.201 122.692 120.500 -0.014 0.000 3.255 5 R HA 0.070 4.410 4.340 -0.000 0.000 0.268 5 R C 1.323 177.623 176.300 0.001 0.000 1.121 5 R CA -0.105 55.992 56.100 -0.006 0.000 1.133 5 R CB 0.444 30.736 30.300 -0.013 0.000 1.038 5 R HN 0.457 nan 8.270 nan 0.000 0.523 6 R N 1.005 121.506 120.500 0.002 0.000 2.009 6 R HA -0.131 4.208 4.340 -0.000 0.000 0.146 6 R C -0.242 176.061 176.300 0.006 0.000 0.735 6 R CA 1.910 58.012 56.100 0.004 0.000 1.462 6 R CB -0.906 29.396 30.300 0.003 0.000 0.579 6 R HN 0.642 nan 8.270 nan 0.000 0.633 7 D N 1.193 121.597 120.400 0.007 0.000 2.416 7 D HA 0.182 4.822 4.640 -0.000 0.000 0.240 7 D C -0.903 175.408 176.300 0.019 0.000 1.250 7 D CA 0.068 54.075 54.000 0.011 0.000 0.967 7 D CB 0.433 41.238 40.800 0.009 0.000 1.059 7 D HN 0.197 nan 8.370 nan 0.000 0.512 8 D N 0.492 120.906 120.400 0.024 0.000 2.467 8 D HA 0.330 4.970 4.640 -0.000 0.000 0.245 8 D C -0.371 175.962 176.300 0.054 0.000 1.038 8 D CA -0.746 53.279 54.000 0.042 0.000 1.038 8 D CB 0.890 41.713 40.800 0.038 0.000 1.278 8 D HN 0.080 nan 8.370 nan 0.000 0.564 9 E N 0.911 121.167 120.200 0.093 0.000 2.167 9 E HA 0.379 4.729 4.350 -0.000 0.000 0.247 9 E C -0.960 175.724 176.600 0.141 0.000 0.961 9 E CA -0.617 55.847 56.400 0.107 0.000 0.797 9 E CB 0.151 29.948 29.700 0.162 0.000 1.182 9 E HN 0.290 nan 8.360 nan 0.000 0.437 10 V N 1.764 121.723 119.914 0.075 0.000 2.904 10 V HA 0.340 4.460 4.120 -0.000 0.000 0.305 10 V C 0.982 177.099 176.094 0.038 0.000 1.067 10 V CA -0.652 61.695 62.300 0.079 0.000 1.044 10 V CB 1.467 33.315 31.823 0.041 0.000 1.050 10 V HN 0.580 nan 8.190 nan 0.000 0.475 11 I N 0.832 121.447 120.570 0.075 0.000 3.445 11 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 11 I C 0.450 176.572 176.117 0.009 0.000 1.198 11 I CA 0.761 62.078 61.300 0.028 0.000 1.417 11 I CB 1.121 39.227 38.000 0.177 0.000 1.205 11 I HN 0.689 nan 8.210 nan 0.000 0.448 12 V N 3.010 122.943 119.914 0.031 0.000 3.457 12 V HA -0.241 3.879 4.120 -0.000 0.000 0.472 12 V C -0.113 175.994 176.094 0.022 0.000 0.682 12 V CA 0.332 62.642 62.300 0.018 0.000 1.992 12 V CB -1.516 30.306 31.823 -0.001 0.000 2.437 12 V HN 0.362 nan 8.190 nan 0.000 0.499 13 L N 2.970 124.209 121.223 0.027 0.000 2.984 13 L HA 0.653 4.993 4.340 -0.000 0.000 0.246 13 L C 0.584 177.465 176.870 0.018 0.000 1.268 13 L CA 0.683 55.539 54.840 0.027 0.000 1.054 13 L CB 0.550 42.630 42.059 0.035 0.000 1.393 13 L HN 0.666 nan 8.230 nan 0.000 0.532 14 T N -0.830 113.732 114.554 0.013 0.000 2.889 14 T HA 0.771 5.121 4.350 -0.000 0.000 0.278 14 T C 0.735 175.439 174.700 0.007 0.000 0.995 14 T CA 0.065 62.170 62.100 0.009 0.000 0.966 14 T CB 1.137 70.009 68.868 0.007 0.000 1.237 14 T HN 0.398 nan 8.240 nan 0.000 0.591 15 G N 0.565 109.369 108.800 0.006 0.000 2.683 15 G HA2 0.389 4.349 3.960 -0.000 0.000 0.260 15 G HA3 0.389 4.349 3.960 -0.000 0.000 0.260 15 G C 0.320 175.221 174.900 0.002 0.000 1.238 15 G CA -0.075 45.028 45.100 0.004 0.000 0.934 15 G HN 0.820 nan 8.290 nan 0.000 0.534 16 K N -1.021 119.379 120.400 0.001 0.000 8.640 16 K HA -0.210 4.110 4.320 -0.000 0.000 0.409 16 K C 0.504 177.102 176.600 -0.003 0.000 0.538 16 K CA 2.266 58.552 56.287 -0.001 0.000 1.437 16 K CB -1.479 31.020 32.500 -0.001 0.000 0.799 16 K HN 0.597 nan 8.250 nan 0.000 1.060 17 D N 2.371 122.768 120.400 -0.005 0.000 2.631 17 D HA 0.129 4.769 4.640 -0.000 0.000 0.227 17 D C 1.064 177.359 176.300 -0.008 0.000 1.146 17 D CA -0.039 53.955 54.000 -0.010 0.000 1.009 17 D CB 0.803 41.595 40.800 -0.013 0.000 1.057 17 D HN 0.152 nan 8.370 nan 0.000 0.509 18 K N 0.910 121.307 120.400 -0.004 0.000 1.992 18 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 18 K C 0.971 177.570 176.600 -0.003 0.000 1.021 18 K CA 0.211 56.499 56.287 0.001 0.000 1.018 18 K CB -0.627 31.876 32.500 0.005 0.000 1.129 18 K HN 0.362 nan 8.250 nan 0.000 0.471 19 G N 2.486 111.286 108.800 0.001 0.000 2.239 19 G HA2 0.045 4.005 3.960 -0.000 0.000 0.278 19 G HA3 0.045 4.005 3.960 -0.000 0.000 0.278 19 G C 0.001 174.882 174.900 -0.033 0.000 1.071 19 G CA 0.432 45.530 45.100 -0.003 0.000 1.198 19 G HN 0.318 nan 8.290 nan 0.000 0.410 20 K N 1.058 121.424 120.400 -0.057 0.000 2.128 20 K HA 0.722 5.042 4.320 -0.000 0.000 0.254 20 K C -0.087 176.417 176.600 -0.160 0.000 0.872 20 K CA -0.770 55.462 56.287 -0.093 0.000 0.733 20 K CB 1.386 33.849 32.500 -0.061 0.000 1.521 20 K HN 0.450 nan 8.250 nan 0.000 0.406 21 R N -1.213 119.194 120.500 -0.155 0.000 2.728 21 R HA 0.620 4.960 4.340 -0.000 0.000 0.274 21 R C -1.515 174.718 176.300 -0.112 0.000 1.032 21 R CA -0.516 55.471 56.100 -0.189 0.000 0.866 21 R CB 2.046 32.131 30.300 -0.359 0.000 1.263 21 R HN 0.807 nan 8.270 nan 0.000 0.475 22 G N 1.441 110.192 108.800 -0.082 0.000 2.358 22 G HA2 0.173 4.133 3.960 -0.000 0.000 0.301 22 G HA3 0.173 4.133 3.960 -0.000 0.000 0.301 22 G C -1.949 172.938 174.900 -0.020 0.000 1.539 22 G CA -1.059 44.013 45.100 -0.047 0.000 0.893 22 G HN 0.216 nan 8.290 nan 0.000 0.636 23 K N 0.694 121.087 120.400 -0.011 0.000 2.338 23 K HA 0.441 4.761 4.320 -0.000 0.000 0.290 23 K C 0.544 177.144 176.600 0.001 0.000 1.069 23 K CA -0.390 55.897 56.287 0.001 0.000 0.941 23 K CB 1.416 33.917 32.500 0.002 0.000 1.023 23 K HN 0.369 nan 8.250 nan 0.000 0.477 24 V N 5.609 125.526 119.914 0.006 0.000 2.459 24 V HA -0.127 3.993 4.120 -0.000 0.000 0.255 24 V C 1.361 177.457 176.094 0.003 0.000 1.015 24 V CA 0.529 62.831 62.300 0.004 0.000 1.163 24 V CB -0.649 31.179 31.823 0.008 0.000 1.109 24 V HN 0.725 nan 8.190 nan 0.000 0.473 25 K N 2.907 123.307 120.400 -0.000 0.000 2.089 25 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 25 K C 0.856 177.456 176.600 0.000 0.000 1.048 25 K CA 1.865 58.151 56.287 -0.001 0.000 0.926 25 K CB -0.010 32.488 32.500 -0.003 0.000 0.714 25 K HN 0.755 nan 8.250 nan 0.000 0.448 26 N N -1.262 117.438 118.700 0.000 0.000 2.635 26 N HA 0.047 4.787 4.740 -0.000 0.000 0.260 26 N C -2.023 173.487 175.510 0.001 0.000 1.078 26 N CA -0.510 52.541 53.050 0.001 0.000 1.012 26 N CB 1.712 40.200 38.487 0.000 0.000 1.677 26 N HN -0.132 nan 8.380 nan 0.000 0.514 27 V N 4.515 124.430 119.914 0.002 0.000 2.439 27 V HA 0.595 4.715 4.120 -0.000 0.000 0.282 27 V C -0.620 175.475 176.094 0.001 0.000 1.039 27 V CA -0.461 61.840 62.300 0.002 0.000 0.913 27 V CB 0.641 32.466 31.823 0.003 0.000 0.983 27 V HN 0.679 nan 8.190 nan 0.000 0.460 28 L N 5.908 127.131 121.223 0.001 0.000 2.307 28 L HA 0.395 4.735 4.340 -0.000 0.000 0.282 28 L C 1.622 178.492 176.870 -0.000 0.000 1.051 28 L CA -0.033 54.807 54.840 0.000 0.000 0.804 28 L CB 2.049 44.108 42.059 0.000 0.000 1.197 28 L HN 0.909 nan 8.230 nan 0.000 0.431 29 S N -0.703 114.997 115.700 -0.001 0.000 2.493 29 S HA -0.200 4.270 4.470 -0.000 0.000 0.243 29 S C 1.908 176.506 174.600 -0.002 0.000 0.991 29 S CA 1.083 59.281 58.200 -0.002 0.000 0.957 29 S CB -0.374 62.824 63.200 -0.003 0.000 0.756 29 S HN 0.828 nan 8.310 nan 0.000 0.521 30 S N 1.339 117.038 115.700 -0.002 0.000 2.419 30 S HA 0.211 4.681 4.470 -0.000 0.000 0.233 30 S C 1.755 176.354 174.600 -0.002 0.000 1.016 30 S CA 1.377 59.576 58.200 -0.001 0.000 0.974 30 S CB -0.849 62.351 63.200 -0.001 0.000 0.786 30 S HN 1.551 nan 8.310 nan 0.000 0.492 31 G N 0.143 108.942 108.800 -0.001 0.000 2.255 31 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.196 31 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.196 31 G C -0.161 174.740 174.900 0.001 0.000 0.998 31 G CA -0.082 45.017 45.100 -0.001 0.000 0.656 31 G HN 0.635 nan 8.290 nan 0.000 0.490 32 K N 0.662 121.062 120.400 0.001 0.000 2.123 32 K HA 0.729 5.049 4.320 -0.000 0.000 0.259 32 K C 0.301 176.902 176.600 0.001 0.000 0.960 32 K CA -0.404 55.884 56.287 0.001 0.000 0.872 32 K CB 2.892 35.392 32.500 0.001 0.000 1.079 32 K HN 0.619 nan 8.250 nan 0.000 0.440 33 V N -1.037 118.878 119.914 0.002 0.000 3.103 33 V HA 0.649 4.769 4.120 -0.000 0.000 0.318 33 V C -0.601 175.494 176.094 0.001 0.000 1.114 33 V CA -1.047 61.254 62.300 0.002 0.000 1.020 33 V CB 1.294 33.118 31.823 0.003 0.000 1.085 33 V HN 0.669 nan 8.190 nan 0.000 0.446 34 I N 1.905 122.475 120.570 -0.000 0.000 2.437 34 I HA 0.494 4.664 4.170 -0.000 0.000 0.279 34 I C -0.345 175.770 176.117 -0.003 0.000 1.028 34 I CA -0.678 60.621 61.300 -0.002 0.000 1.142 34 I CB 1.382 39.381 38.000 -0.003 0.000 1.266 34 I HN 0.415 nan 8.210 nan 0.000 0.461 35 V N 4.006 123.917 119.914 -0.005 0.000 2.732 35 V HA 0.133 4.253 4.120 -0.000 0.000 0.297 35 V C 0.672 176.759 176.094 -0.011 0.000 1.060 35 V CA -0.614 61.681 62.300 -0.007 0.000 1.038 35 V CB 1.449 33.266 31.823 -0.010 0.000 1.003 35 V HN 0.765 nan 8.190 nan 0.000 0.481 36 E N 2.688 122.880 120.200 -0.013 0.000 2.415 36 E HA 0.301 4.651 4.350 -0.000 0.000 0.260 36 E C 1.030 177.618 176.600 -0.020 0.000 1.016 36 E CA 0.664 57.055 56.400 -0.015 0.000 0.924 36 E CB 0.143 29.835 29.700 -0.015 0.000 0.961 36 E HN 1.098 nan 8.360 nan 0.000 0.459 37 G N 4.638 113.427 108.800 -0.018 0.000 2.393 37 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 37 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 37 G C 0.288 175.175 174.900 -0.023 0.000 0.990 37 G CA 0.629 45.717 45.100 -0.020 0.000 1.118 37 G HN 0.592 nan 8.290 nan 0.000 0.513 38 I N -1.041 119.517 120.570 -0.019 0.000 3.565 38 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 38 I C 0.906 177.013 176.117 -0.015 0.000 1.193 38 I CA 0.183 61.471 61.300 -0.020 0.000 1.402 38 I CB 0.480 38.469 38.000 -0.018 0.000 1.284 38 I HN 0.172 nan 8.210 nan 0.000 0.454 39 N N 0.985 119.678 118.700 -0.013 0.000 2.757 39 N HA 0.286 5.026 4.740 -0.000 0.000 0.296 39 N C -0.921 174.583 175.510 -0.011 0.000 1.874 39 N CA -0.316 52.728 53.050 -0.010 0.000 0.885 39 N CB 0.088 38.571 38.487 -0.007 0.000 1.242 39 N HN -0.004 nan 8.380 nan 0.000 0.488 40 L N -0.217 120.998 121.223 -0.014 0.000 2.473 40 L HA 0.251 4.591 4.340 -0.000 0.000 0.265 40 L C 1.403 178.263 176.870 -0.016 0.000 1.243 40 L CA 0.141 54.971 54.840 -0.017 0.000 0.822 40 L CB 0.221 42.268 42.059 -0.020 0.000 1.101 40 L HN 0.169 nan 8.230 nan 0.000 0.507 41 V N -2.099 117.802 119.914 -0.022 0.000 5.838 41 V HA 0.713 4.833 4.120 -0.000 0.000 0.296 41 V C -0.358 175.710 176.094 -0.044 0.000 1.592 41 V CA -0.632 61.654 62.300 -0.023 0.000 0.723 41 V CB 1.183 32.996 31.823 -0.017 0.000 1.408 41 V HN 0.572 nan 8.190 nan 0.000 0.418 42 K N -0.086 120.274 120.400 -0.065 0.000 3.308 42 K HA 0.301 4.621 4.320 -0.000 0.000 0.160 42 K C -0.254 176.205 176.600 -0.234 0.000 1.001 42 K CA -0.224 55.980 56.287 -0.138 0.000 1.001 42 K CB -0.023 32.400 32.500 -0.128 0.000 0.660 42 K HN 0.576 nan 8.250 nan 0.000 0.399 43 K N 1.148 121.475 120.400 -0.121 0.000 2.530 43 K HA -0.075 4.245 4.320 -0.000 0.000 0.280 43 K C -0.766 175.747 176.600 -0.145 0.000 1.004 43 K CA 0.663 56.910 56.287 -0.066 0.000 1.071 43 K CB 0.143 32.633 32.500 -0.017 0.000 0.876 43 K HN 0.333 nan 8.250 nan 0.000 0.487 44 H N 2.963 122.032 119.070 -0.002 0.000 2.745 44 H HA 0.060 4.616 4.556 -0.000 0.000 0.235 44 H C -0.205 175.122 175.328 -0.002 0.000 1.815 44 H CA -0.397 55.650 56.048 -0.002 0.000 1.321 44 H CB 0.127 29.888 29.762 -0.002 0.000 1.716 44 H HN 0.352 nan 8.280 nan 0.000 0.546 45 Q N 2.624 122.456 119.800 0.053 0.000 3.113 45 Q HA -0.157 4.183 4.340 -0.000 0.000 0.355 45 Q C 0.042 176.069 176.000 0.045 0.000 1.078 45 Q CA 0.536 56.361 55.803 0.037 0.000 1.197 45 Q CB 0.093 28.838 28.738 0.012 0.000 0.954 45 Q HN 0.477 nan 8.270 nan 0.000 0.415 46 K N 6.960 127.385 120.400 0.042 0.000 2.349 46 K HA 0.223 4.543 4.320 -0.000 0.000 0.288 46 K C -2.013 174.600 176.600 0.021 0.000 1.058 46 K CA -1.643 54.663 56.287 0.032 0.000 0.953 46 K CB 0.500 33.015 32.500 0.025 0.000 0.997 46 K HN 0.499 nan 8.250 nan 0.000 0.477 47 P HA -0.096 nan 4.420 nan 0.000 0.272 47 P C -0.559 176.746 177.300 0.009 0.000 1.248 47 P CA -0.278 62.829 63.100 0.012 0.000 0.799 47 P CB 0.660 32.367 31.700 0.011 0.000 0.997 48 V N 0.640 120.558 119.914 0.007 0.000 2.546 48 V HA 0.213 4.333 4.120 -0.000 0.000 0.260 48 V C -2.518 173.579 176.094 0.004 0.000 0.933 48 V CA -1.981 60.322 62.300 0.005 0.000 0.994 48 V CB 0.408 32.234 31.823 0.005 0.000 1.160 48 V HN 0.338 nan 8.190 nan 0.000 0.523 49 P HA 0.034 nan 4.420 nan 0.000 0.214 49 P C -0.016 177.285 177.300 0.002 0.000 0.970 49 P CA 1.523 64.625 63.100 0.003 0.000 1.047 49 P CB -0.266 31.436 31.700 0.003 0.000 1.015 50 A N 3.435 126.256 122.820 0.002 0.000 1.884 50 A HA 0.311 4.631 4.320 -0.000 0.000 0.236 50 A C -0.267 177.318 177.584 0.002 0.000 2.280 50 A CA -0.554 51.484 52.037 0.002 0.000 2.025 50 A CB -0.793 18.208 19.000 0.002 0.000 0.560 50 A HN 0.422 nan 8.150 nan 0.000 0.945 51 L N -0.134 121.090 121.223 0.002 0.000 0.590 51 L HA -0.295 4.045 4.340 -0.000 0.000 0.356 51 L C 0.373 177.244 176.870 0.002 0.000 1.004 51 L CA 1.430 56.271 54.840 0.001 0.000 1.223 51 L CB -0.002 42.058 42.059 0.001 0.000 0.012 51 L HN 1.342 nan 8.230 nan 0.000 0.094 52 N N 0.586 119.286 118.700 0.001 0.000 2.686 52 N HA -0.220 4.520 4.740 -0.000 0.000 0.261 52 N C -0.024 175.487 175.510 0.002 0.000 1.001 52 N CA 1.053 54.104 53.050 0.002 0.000 0.764 52 N CB -0.635 37.852 38.487 0.001 0.000 0.898 52 N HN 0.575 nan 8.380 nan 0.000 0.544 53 Q N -1.639 118.163 119.800 0.003 0.000 2.318 53 Q HA 0.255 4.595 4.340 -0.000 0.000 0.371 53 Q C -1.993 174.010 176.000 0.005 0.000 0.896 53 Q CA -1.297 54.508 55.803 0.005 0.000 1.134 53 Q CB 0.535 29.276 28.738 0.004 0.000 1.329 53 Q HN 0.273 nan 8.270 nan 0.000 0.413 54 P HA -0.057 nan 4.420 nan 0.000 0.212 54 P C 0.887 178.192 177.300 0.009 0.000 1.180 54 P CA 2.197 65.300 63.100 0.005 0.000 0.906 54 P CB 0.166 31.868 31.700 0.003 0.000 0.782 55 G N -0.931 107.874 108.800 0.010 0.000 2.601 55 G HA2 0.239 4.199 3.960 -0.000 0.000 0.224 55 G HA3 0.239 4.199 3.960 -0.000 0.000 0.224 55 G C 0.251 175.160 174.900 0.015 0.000 1.171 55 G CA 0.077 45.187 45.100 0.017 0.000 1.009 55 G HN 0.717 nan 8.290 nan 0.000 0.589 56 G N -0.932 107.883 108.800 0.025 0.000 2.915 56 G HA2 0.142 4.102 3.960 -0.000 0.000 0.337 56 G HA3 0.142 4.102 3.960 -0.000 0.000 0.337 56 G C 0.196 175.093 174.900 -0.004 0.000 1.477 56 G CA 0.154 45.264 45.100 0.017 0.000 0.916 56 G HN 1.569 nan 8.290 nan 0.000 0.550 57 I N -0.649 119.894 120.570 -0.046 0.000 2.638 57 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 57 I C 0.608 176.671 176.117 -0.089 0.000 1.088 57 I CA -0.384 60.837 61.300 -0.133 0.000 1.397 57 I CB 1.353 39.217 38.000 -0.227 0.000 1.414 57 I HN 0.326 nan 8.210 nan 0.000 0.566 58 V N 4.860 124.717 119.914 -0.095 0.000 2.558 58 V HA 0.088 4.208 4.120 -0.000 0.000 0.261 58 V C 0.053 176.110 176.094 -0.062 0.000 0.958 58 V CA -0.675 61.589 62.300 -0.060 0.000 0.852 58 V CB 0.902 32.703 31.823 -0.036 0.000 1.067 58 V HN 0.779 nan 8.190 nan 0.000 0.468 59 E N 3.337 123.497 120.200 -0.066 0.000 2.562 59 E HA 0.043 4.393 4.350 -0.000 0.000 0.241 59 E C -0.027 176.551 176.600 -0.037 0.000 1.136 59 E CA 0.385 56.752 56.400 -0.056 0.000 0.952 59 E CB 0.402 30.071 29.700 -0.050 0.000 0.975 59 E HN 0.538 nan 8.360 nan 0.000 0.494 60 K N 2.836 123.217 120.400 -0.032 0.000 2.312 60 K HA 0.242 4.562 4.320 -0.000 0.000 0.236 60 K C 0.148 176.738 176.600 -0.018 0.000 1.079 60 K CA -0.702 55.572 56.287 -0.022 0.000 0.900 60 K CB 0.810 33.299 32.500 -0.018 0.000 1.297 60 K HN 0.291 nan 8.250 nan 0.000 0.498 61 E N -0.262 119.930 120.200 -0.014 0.000 4.395 61 E HA 0.166 4.516 4.350 -0.000 0.000 0.464 61 E C 0.010 176.605 176.600 -0.008 0.000 1.522 61 E CA 0.745 57.138 56.400 -0.011 0.000 2.845 61 E CB 0.027 29.721 29.700 -0.009 0.000 1.408 61 E HN 0.608 nan 8.360 nan 0.000 0.692 62 A N -1.669 121.148 122.820 -0.006 0.000 2.431 62 A HA 0.454 4.774 4.320 -0.000 0.000 0.149 62 A C 0.096 177.679 177.584 -0.002 0.000 1.903 62 A CA 0.907 52.942 52.037 -0.003 0.000 1.329 62 A CB -0.465 18.533 19.000 -0.003 0.000 1.467 62 A HN 1.217 nan 8.150 nan 0.000 0.352 63 A N -1.255 121.563 122.820 -0.003 0.000 2.443 63 A HA 0.166 4.486 4.320 -0.000 0.000 0.686 63 A C -0.410 177.174 177.584 -0.001 0.000 0.144 63 A CA 0.926 52.962 52.037 -0.002 0.000 0.033 63 A CB -1.392 17.607 19.000 -0.001 0.000 3.972 63 A HN 2.102 nan 8.150 nan 0.000 0.548 64 I N -0.017 120.553 120.570 0.000 0.000 3.095 64 I HA 0.450 4.620 4.170 -0.000 0.000 0.310 64 I C 0.054 176.173 176.117 0.002 0.000 1.196 64 I CA -0.625 60.675 61.300 0.001 0.000 0.985 64 I CB 1.760 39.761 38.000 0.001 0.000 1.250 64 I HN 0.814 nan 8.210 nan 0.000 0.446 65 Q N 3.019 122.821 119.800 0.003 0.000 2.247 65 Q HA 0.008 4.348 4.340 -0.000 0.000 0.288 65 Q C 1.119 177.122 176.000 0.004 0.000 1.079 65 Q CA 0.335 56.140 55.803 0.003 0.000 0.932 65 Q CB 1.206 29.946 28.738 0.003 0.000 1.133 65 Q HN 0.731 nan 8.270 nan 0.000 0.377 66 V N 3.821 123.738 119.914 0.004 0.000 2.439 66 V HA -0.301 3.819 4.120 -0.000 0.000 0.253 66 V C 1.935 178.033 176.094 0.007 0.000 1.074 66 V CA 2.701 65.005 62.300 0.005 0.000 1.076 66 V CB -0.342 31.484 31.823 0.005 0.000 0.664 66 V HN 0.927 nan 8.190 nan 0.000 0.461 67 S N -0.439 115.264 115.700 0.006 0.000 2.660 67 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 67 S C 1.054 175.660 174.600 0.010 0.000 0.966 67 S CA 0.792 58.997 58.200 0.007 0.000 0.940 67 S CB -0.602 62.602 63.200 0.005 0.000 0.773 67 S HN 0.734 nan 8.310 nan 0.000 0.535 68 N N 1.370 120.077 118.700 0.010 0.000 2.328 68 N HA 0.270 5.010 4.740 -0.000 0.000 0.247 68 N C -0.117 175.403 175.510 0.017 0.000 1.165 68 N CA 0.205 53.262 53.050 0.012 0.000 0.873 68 N CB 1.441 39.934 38.487 0.009 0.000 1.125 68 N HN 0.558 nan 8.380 nan 0.000 0.513 69 V N -3.464 116.463 119.914 0.021 0.000 3.165 69 V HA 1.012 5.132 4.120 -0.000 0.000 0.309 69 V C -1.273 174.847 176.094 0.042 0.000 1.267 69 V CA -1.228 61.090 62.300 0.030 0.000 1.067 69 V CB 1.768 33.606 31.823 0.025 0.000 1.082 69 V HN -0.040 nan 8.190 nan 0.000 0.451 70 A N 1.554 124.414 122.820 0.068 0.000 2.488 70 A HA 0.754 5.074 4.320 -0.000 0.000 0.295 70 A C -0.498 177.172 177.584 0.143 0.000 1.045 70 A CA -0.575 51.517 52.037 0.092 0.000 0.703 70 A CB 1.176 20.243 19.000 0.112 0.000 1.271 70 A HN 1.807 nan 8.150 nan 0.000 0.400 71 I N 0.609 121.256 120.570 0.128 0.000 2.453 71 I HA 0.222 4.392 4.170 -0.000 0.000 0.300 71 I C -0.174 176.164 176.117 0.367 0.000 1.159 71 I CA -0.176 61.243 61.300 0.198 0.000 1.379 71 I CB -0.660 37.391 38.000 0.085 0.000 1.460 71 I HN 0.505 nan 8.210 nan 0.000 0.601 72 F N 6.733 126.765 119.950 0.137 0.000 2.549 72 F HA -0.086 4.441 4.527 -0.000 0.000 0.400 72 F C 1.614 177.463 175.800 0.082 0.000 1.011 72 F CA 0.286 58.343 58.000 0.094 0.000 1.148 72 F CB 0.145 39.171 39.000 0.042 0.000 0.993 72 F HN 0.669 nan 8.300 nan 0.000 0.540 73 N N 4.444 122.976 118.700 -0.280 0.000 2.422 73 N HA 0.153 4.893 4.740 -0.000 0.000 0.181 73 N C 1.330 176.554 175.510 -0.477 0.000 1.080 73 N CA 0.517 53.208 53.050 -0.597 0.000 0.893 73 N CB 0.088 37.867 38.487 -1.179 0.000 0.973 73 N HN 0.737 nan 8.380 nan 0.000 0.456 74 A N -0.285 122.189 122.820 -0.576 0.000 4.115 74 A HA -0.348 3.972 4.320 -0.000 0.000 0.268 74 A C 1.857 179.261 177.584 -0.299 0.000 0.917 74 A CA 1.539 53.369 52.037 -0.345 0.000 1.090 74 A CB -2.330 16.646 19.000 -0.040 0.000 1.067 74 A HN 0.742 nan 8.150 nan 0.000 0.828 75 A N -1.563 121.040 122.820 -0.362 0.000 1.975 75 A HA 0.343 4.663 4.320 -0.000 0.000 0.215 75 A C 1.864 179.307 177.584 -0.235 0.000 1.170 75 A CA 2.362 54.239 52.037 -0.266 0.000 0.656 75 A CB -0.319 18.505 19.000 -0.293 0.000 0.821 75 A HN 1.848 nan 8.150 nan 0.000 0.449 76 T N -5.841 108.531 114.554 -0.303 0.000 3.262 76 T HA 0.433 4.782 4.350 -0.000 0.000 0.300 76 T C 0.898 175.433 174.700 -0.274 0.000 0.959 76 T CA 0.934 62.900 62.100 -0.223 0.000 0.936 76 T CB -0.138 68.632 68.868 -0.164 0.000 1.169 76 T HN 1.742 nan 8.240 nan 0.000 0.532 77 G N 1.756 110.245 108.800 -0.517 0.000 2.333 77 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.296 77 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.296 77 G C -0.172 174.459 174.900 -0.449 0.000 1.059 77 G CA 0.611 45.303 45.100 -0.680 0.000 1.050 77 G HN 0.730 nan 8.290 nan 0.000 0.508 78 K N -1.504 118.553 120.400 -0.572 0.000 2.260 78 K HA 0.814 5.134 4.320 -0.000 0.000 0.254 78 K C -1.393 175.178 176.600 -0.049 0.000 0.757 78 K CA 0.046 56.255 56.287 -0.129 0.000 0.605 78 K CB 0.782 33.250 32.500 -0.053 0.000 1.374 78 K HN 1.371 nan 8.250 nan 0.000 0.346 79 A N 2.074 124.946 122.820 0.086 0.000 2.667 79 A HA 0.398 4.718 4.320 -0.000 0.000 0.291 79 A C -1.927 175.758 177.584 0.168 0.000 1.123 79 A CA -0.598 51.565 52.037 0.210 0.000 0.832 79 A CB 0.059 19.170 19.000 0.186 0.000 1.396 79 A HN 0.503 nan 8.150 nan 0.000 0.401 80 D N 3.055 123.611 120.400 0.260 0.000 2.455 80 D HA 0.400 5.040 4.640 -0.000 0.000 0.234 80 D C 1.056 177.367 176.300 0.017 0.000 1.224 80 D CA -0.053 54.034 54.000 0.146 0.000 0.999 80 D CB 0.154 41.078 40.800 0.208 0.000 1.072 80 D HN 0.577 nan 8.370 nan 0.000 0.514 81 R N 0.792 121.280 120.500 -0.020 0.000 3.614 81 R HA -0.309 4.031 4.340 -0.000 0.000 0.542 81 R C 0.747 176.906 176.300 -0.236 0.000 0.241 81 R CA 1.742 57.788 56.100 -0.090 0.000 1.684 81 R CB -1.379 28.880 30.300 -0.069 0.000 0.889 81 R HN 0.357 nan 8.270 nan 0.000 0.611 82 V N -2.665 117.057 119.914 -0.320 0.000 3.273 82 V HA 0.360 4.480 4.120 -0.000 0.000 0.208 82 V C 0.766 176.360 176.094 -0.833 0.000 1.464 82 V CA 0.308 62.273 62.300 -0.559 0.000 1.270 82 V CB 0.278 31.829 31.823 -0.453 0.000 1.161 82 V HN 1.240 nan 8.190 nan 0.000 0.512 83 G N 0.927 109.313 108.800 -0.690 0.000 2.901 83 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.654 83 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.654 83 G C -1.002 173.189 174.900 -1.182 0.000 1.550 83 G CA -0.011 44.463 45.100 -1.044 0.000 0.978 83 G HN 0.414 nan 8.290 nan 0.000 0.566 84 F N 1.472 121.047 119.950 -0.626 0.000 2.607 84 F HA 0.850 5.377 4.527 -0.000 0.000 0.322 84 F C 0.393 176.324 175.800 0.217 0.000 1.176 84 F CA -0.708 57.194 58.000 -0.163 0.000 0.977 84 F CB 2.368 41.314 39.000 -0.091 0.000 1.242 84 F HN 0.750 nan 8.300 nan 0.000 0.465 85 R N 2.948 123.748 120.500 0.500 0.000 3.854 85 R HA 0.374 4.714 4.340 -0.000 0.000 0.268 85 R C -2.320 174.255 176.300 0.459 0.000 0.968 85 R CA -1.342 55.031 56.100 0.454 0.000 0.976 85 R CB 0.615 31.167 30.300 0.420 0.000 1.286 85 R HN 0.671 nan 8.270 nan 0.000 0.567 86 F N 0.672 120.706 119.950 0.140 0.000 2.779 86 F HA 0.292 4.819 4.527 -0.000 0.000 0.316 86 F C 0.822 176.651 175.800 0.048 0.000 1.164 86 F CA -0.340 57.709 58.000 0.082 0.000 0.924 86 F CB 1.213 40.264 39.000 0.084 0.000 1.348 86 F HN 0.630 nan 8.300 nan 0.000 0.467 87 E N 0.492 119.998 120.200 -1.157 0.000 2.250 87 E HA 0.115 4.465 4.350 -0.000 0.000 0.192 87 E C -0.204 176.102 176.600 -0.489 0.000 0.986 87 E CA 0.834 56.796 56.400 -0.730 0.000 0.849 87 E CB -0.028 29.243 29.700 -0.716 0.000 0.797 87 E HN 0.523 nan 8.360 nan 0.000 0.482 88 D N -1.190 118.899 120.400 -0.518 0.000 2.487 88 D HA 0.410 5.050 4.640 -0.000 0.000 0.262 88 D C 1.439 177.894 176.300 0.259 0.000 1.130 88 D CA 0.067 54.109 54.000 0.071 0.000 1.038 88 D CB 1.045 42.047 40.800 0.337 0.000 1.142 88 D HN 0.006 nan 8.370 nan 0.000 0.575 89 G N 0.058 108.972 108.800 0.189 0.000 2.507 89 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.221 89 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.221 89 G C 0.443 175.460 174.900 0.195 0.000 1.119 89 G CA 0.735 45.928 45.100 0.154 0.000 0.751 89 G HN 0.399 nan 8.290 nan 0.000 0.574 90 K N 0.150 120.704 120.400 0.257 0.000 2.489 90 K HA 0.094 4.414 4.320 -0.000 0.000 0.278 90 K C 1.253 177.982 176.600 0.215 0.000 1.000 90 K CA 0.046 56.421 56.287 0.145 0.000 1.012 90 K CB 1.057 33.507 32.500 -0.085 0.000 0.903 90 K HN 0.130 nan 8.250 nan 0.000 0.485 91 K N 1.777 122.262 120.400 0.142 0.000 2.021 91 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 91 K C -0.530 176.183 176.600 0.189 0.000 1.047 91 K CA 0.644 57.059 56.287 0.214 0.000 0.943 91 K CB 0.212 32.859 32.500 0.244 0.000 0.725 91 K HN 0.433 nan 8.250 nan 0.000 0.439 92 V N 1.755 121.684 119.914 0.025 0.000 3.607 92 V HA -0.266 3.854 4.120 -0.000 0.000 0.511 92 V C -0.647 175.387 176.094 -0.100 0.000 0.682 92 V CA 0.729 62.987 62.300 -0.071 0.000 2.061 92 V CB -0.937 30.808 31.823 -0.130 0.000 2.480 92 V HN 0.438 nan 8.190 nan 0.000 0.511 93 R N 4.549 124.870 120.500 -0.299 0.000 2.404 93 R HA 0.793 5.133 4.340 -0.000 0.000 0.291 93 R C -0.449 175.664 176.300 -0.312 0.000 1.025 93 R CA -0.371 55.362 56.100 -0.612 0.000 0.991 93 R CB 0.957 30.811 30.300 -0.744 0.000 1.053 93 R HN 0.726 nan 8.270 nan 0.000 0.479 94 F N -0.641 119.123 119.950 -0.311 0.000 2.557 94 F HA 0.470 4.997 4.527 -0.000 0.000 0.316 94 F C -1.045 174.675 175.800 -0.134 0.000 1.141 94 F CA -2.010 55.916 58.000 -0.124 0.000 0.922 94 F CB 0.623 39.621 39.000 -0.005 0.000 1.194 94 F HN 0.211 nan 8.300 nan 0.000 0.443 95 F N 3.999 124.007 119.950 0.097 0.000 2.557 95 F HA 0.203 4.730 4.527 -0.000 0.000 0.384 95 F C 1.158 177.038 175.800 0.133 0.000 1.057 95 F CA -0.257 57.768 58.000 0.042 0.000 1.169 95 F CB 0.133 39.138 39.000 0.007 0.000 1.070 95 F HN 0.390 nan 8.300 nan 0.000 0.554 96 K N 1.572 122.101 120.400 0.216 0.000 2.274 96 K HA -0.054 4.266 4.320 -0.000 0.000 0.255 96 K C 1.331 178.035 176.600 0.174 0.000 1.005 96 K CA 1.024 57.436 56.287 0.208 0.000 0.864 96 K CB 0.061 32.630 32.500 0.114 0.000 1.013 96 K HN 0.900 nan 8.250 nan 0.000 0.519 97 S N -0.755 115.022 115.700 0.128 0.000 1.906 97 S HA -0.319 4.151 4.470 -0.000 0.000 0.229 97 S C 0.554 175.193 174.600 0.066 0.000 1.003 97 S CA 1.911 60.159 58.200 0.080 0.000 1.559 97 S CB -1.597 61.640 63.200 0.061 0.000 2.023 97 S HN 0.830 nan 8.310 nan 0.000 0.555 98 N N 0.012 118.767 118.700 0.091 0.000 2.118 98 N HA 0.441 5.181 4.740 -0.000 0.000 0.226 98 N C 0.271 175.822 175.510 0.069 0.000 1.305 98 N CA 0.519 53.603 53.050 0.057 0.000 0.890 98 N CB 0.528 39.031 38.487 0.027 0.000 1.118 98 N HN 0.760 nan 8.380 nan 0.000 0.511 99 S N 0.101 115.877 115.700 0.126 0.000 3.462 99 S HA -0.244 4.226 4.470 -0.000 0.000 0.370 99 S C 1.072 175.744 174.600 0.120 0.000 1.028 99 S CA 1.075 59.313 58.200 0.063 0.000 1.119 99 S CB -1.290 61.794 63.200 -0.193 0.000 0.906 99 S HN 0.556 nan 8.310 nan 0.000 0.471 100 E N 1.383 121.719 120.200 0.227 0.000 2.187 100 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 100 E C 0.678 177.415 176.600 0.227 0.000 1.004 100 E CA 1.622 58.137 56.400 0.191 0.000 0.813 100 E CB -0.505 29.296 29.700 0.168 0.000 0.736 100 E HN 0.699 nan 8.360 nan 0.000 0.468 101 T N 0.194 114.951 114.554 0.338 0.000 3.247 101 T HA -0.254 4.096 4.350 -0.000 0.000 0.434 101 T C 0.169 174.994 174.700 0.208 0.000 0.770 101 T CA 0.537 62.803 62.100 0.278 0.000 2.236 101 T CB -1.641 67.345 68.868 0.196 0.000 1.678 101 T HN 0.338 nan 8.240 nan 0.000 0.645 102 I N 0.000 120.723 120.570 0.255 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.434 61.300 0.223 0.000 1.566 102 I CB 0.000 38.228 38.000 0.380 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494