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 3dvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIT NHLNWYQQKP GKAPKLLIYD DATA SEQUENCE ASNLETGVPS RFSGRGSGTH FTFTISSLQP ADIATYYcQE YDYLPQTFGG DATA SEQUENCE GTKVEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.266 176.300 -0.057 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 1 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 2 I N 3.107 123.631 120.570 -0.076 0.000 2.826 2 I HA -0.011 4.160 4.170 0.002 0.000 0.295 2 I C 0.271 176.372 176.117 -0.028 0.000 1.213 2 I CA 0.686 61.946 61.300 -0.066 0.000 1.436 2 I CB 0.242 38.219 38.000 -0.039 0.000 1.348 2 I HN 0.204 nan 8.210 nan 0.000 0.570 3 Q N 6.781 126.568 119.800 -0.022 0.000 2.245 3 Q HA 0.560 4.901 4.340 0.002 0.000 0.256 3 Q C -0.585 175.412 176.000 -0.005 0.000 0.942 3 Q CA -0.663 55.136 55.803 -0.007 0.000 0.896 3 Q CB 2.637 31.374 28.738 -0.002 0.000 1.272 3 Q HN 0.454 nan 8.270 nan 0.000 0.442 4 M N 1.870 121.470 119.600 0.000 0.000 2.134 4 M HA 0.319 4.800 4.480 0.002 0.000 0.310 4 M C -0.695 175.616 176.300 0.018 0.000 0.966 4 M CA -0.403 54.892 55.300 -0.008 0.000 0.922 4 M CB 1.448 34.024 32.600 -0.039 0.000 1.537 4 M HN 0.304 nan 8.290 nan 0.000 0.424 5 T N 3.287 117.852 114.554 0.017 0.000 2.770 5 T HA 0.414 4.765 4.350 0.002 0.000 0.297 5 T C -0.172 174.561 174.700 0.054 0.000 0.997 5 T CA -0.369 61.750 62.100 0.032 0.000 0.949 5 T CB 1.090 69.966 68.868 0.014 0.000 0.941 5 T HN 0.588 nan 8.240 nan 0.000 0.457 6 Q N 2.815 122.666 119.800 0.084 0.000 2.312 6 Q HA 0.654 4.995 4.340 0.002 0.000 0.263 6 Q C -0.784 175.289 176.000 0.120 0.000 0.995 6 Q CA -0.639 55.241 55.803 0.128 0.000 0.853 6 Q CB 1.011 29.840 28.738 0.151 0.000 1.300 6 Q HN 0.738 nan 8.270 nan 0.000 0.448 7 S N 3.191 118.974 115.700 0.139 0.000 2.556 7 S HA 0.719 5.190 4.470 0.002 0.000 0.271 7 S C -2.867 171.803 174.600 0.117 0.000 1.135 7 S CA -1.283 56.983 58.200 0.109 0.000 0.858 7 S CB 1.997 65.248 63.200 0.084 0.000 1.114 7 S HN 0.553 nan 8.310 nan 0.000 0.468 8 P HA 0.250 nan 4.420 nan 0.000 0.277 8 P C 0.717 178.061 177.300 0.072 0.000 1.276 8 P CA -0.423 62.720 63.100 0.071 0.000 0.788 8 P CB 0.596 32.330 31.700 0.057 0.000 1.114 9 S N -1.672 114.063 115.700 0.058 0.000 2.478 9 S HA 0.108 4.579 4.470 0.002 0.000 0.222 9 S C 0.770 175.396 174.600 0.042 0.000 1.008 9 S CA 0.249 58.480 58.200 0.050 0.000 0.928 9 S CB -0.630 62.598 63.200 0.046 0.000 0.781 9 S HN 0.722 nan 8.310 nan 0.000 0.518 10 S N 0.673 116.400 115.700 0.046 0.000 2.547 10 S HA 0.755 5.226 4.470 0.002 0.000 0.270 10 S C -1.382 173.246 174.600 0.047 0.000 1.150 10 S CA -1.043 57.185 58.200 0.046 0.000 0.850 10 S CB 1.602 64.825 63.200 0.037 0.000 1.118 10 S HN 0.882 nan 8.310 nan 0.000 0.461 11 L N -1.694 119.559 121.223 0.051 0.000 2.518 11 L HA 0.978 5.320 4.340 0.002 0.000 0.257 11 L C -0.982 175.915 176.870 0.044 0.000 0.980 11 L CA -0.605 54.261 54.840 0.043 0.000 0.837 11 L CB 1.669 43.752 42.059 0.041 0.000 1.410 11 L HN 0.632 nan 8.230 nan 0.000 0.410 12 S N 0.489 116.208 115.700 0.033 0.000 2.500 12 S HA 0.997 5.468 4.470 0.002 0.000 0.301 12 S C -0.472 174.141 174.600 0.021 0.000 1.092 12 S CA -0.046 58.172 58.200 0.031 0.000 1.030 12 S CB 1.713 64.928 63.200 0.026 0.000 1.031 12 S HN 1.155 nan 8.310 nan 0.000 0.483 13 A N 1.830 124.661 122.820 0.019 0.000 2.530 13 A HA 0.893 5.214 4.320 0.002 0.000 0.288 13 A C -0.432 177.156 177.584 0.005 0.000 1.172 13 A CA -0.739 51.302 52.037 0.007 0.000 0.733 13 A CB 1.068 20.065 19.000 -0.004 0.000 1.320 13 A HN 0.632 nan 8.150 nan 0.000 0.419 14 S N -0.675 115.023 115.700 -0.003 0.000 2.652 14 S HA 0.451 4.922 4.470 0.002 0.000 0.270 14 S C 0.213 174.807 174.600 -0.010 0.000 1.243 14 S CA -0.539 57.659 58.200 -0.004 0.000 0.999 14 S CB 1.336 64.532 63.200 -0.006 0.000 0.973 14 S HN 0.719 nan 8.310 nan 0.000 0.544 15 V N 2.080 121.990 119.914 -0.007 0.000 2.644 15 V HA 0.276 4.397 4.120 0.002 0.000 0.305 15 V C 1.487 177.567 176.094 -0.025 0.000 1.053 15 V CA 1.971 64.264 62.300 -0.012 0.000 1.186 15 V CB 0.007 31.827 31.823 -0.005 0.000 0.895 15 V HN 1.284 nan 8.190 nan 0.000 0.490 16 G N 3.944 112.720 108.800 -0.039 0.000 2.179 16 G HA2 -0.203 3.758 3.960 0.002 0.000 0.260 16 G HA3 -0.203 3.758 3.960 0.002 0.000 0.260 16 G C 0.014 174.879 174.900 -0.059 0.000 0.977 16 G CA 0.174 45.243 45.100 -0.052 0.000 0.641 16 G HN 0.692 nan 8.290 nan 0.000 0.533 17 D N 0.090 120.458 120.400 -0.052 0.000 2.372 17 D HA 0.388 5.029 4.640 0.002 0.000 0.243 17 D C 0.940 177.192 176.300 -0.080 0.000 1.121 17 D CA -0.256 53.712 54.000 -0.055 0.000 0.898 17 D CB 0.665 41.442 40.800 -0.038 0.000 1.202 17 D HN 0.450 nan 8.370 nan 0.000 0.428 18 R N 1.165 121.616 120.500 -0.082 0.000 2.389 18 R HA 0.312 4.653 4.340 0.002 0.000 0.295 18 R C -1.120 175.120 176.300 -0.101 0.000 1.075 18 R CA -0.364 55.671 56.100 -0.108 0.000 1.005 18 R CB 0.401 30.641 30.300 -0.100 0.000 0.987 18 R HN 0.127 nan 8.270 nan 0.000 0.452 19 V N 3.787 123.619 119.914 -0.137 0.000 2.459 19 V HA 0.369 4.490 4.120 0.002 0.000 0.295 19 V C -0.044 175.963 176.094 -0.146 0.000 1.029 19 V CA -0.538 61.692 62.300 -0.116 0.000 0.874 19 V CB 1.761 33.516 31.823 -0.113 0.000 0.985 19 V HN 0.840 nan 8.190 nan 0.000 0.438 20 T N 5.951 120.453 114.554 -0.087 0.000 2.881 20 T HA 0.740 5.091 4.350 0.002 0.000 0.290 20 T C -0.956 173.740 174.700 -0.007 0.000 1.000 20 T CA -0.246 61.805 62.100 -0.083 0.000 0.978 20 T CB 0.784 69.604 68.868 -0.079 0.000 0.997 20 T HN 0.440 nan 8.240 nan 0.000 0.443 21 I N 3.725 124.304 120.570 0.017 0.000 2.569 21 I HA 0.543 4.714 4.170 0.002 0.000 0.296 21 I C 0.348 176.566 176.117 0.167 0.000 1.028 21 I CA -0.912 60.449 61.300 0.101 0.000 1.082 21 I CB 2.529 40.607 38.000 0.130 0.000 1.264 21 I HN 0.677 nan 8.210 nan 0.000 0.429 22 T N 1.138 115.845 114.554 0.256 0.000 2.908 22 T HA 0.590 4.941 4.350 0.002 0.000 0.290 22 T C -0.976 173.968 174.700 0.407 0.000 1.034 22 T CA -0.795 61.502 62.100 0.328 0.000 1.010 22 T CB 1.840 70.829 68.868 0.202 0.000 1.068 22 T HN 0.714 nan 8.240 nan 0.000 0.481 23 c N 3.247 122.104 118.600 0.428 0.000 2.522 23 c HA 0.609 5.180 4.570 0.002 0.000 0.344 23 c C -0.636 173.577 174.090 0.205 0.000 1.104 23 c CA -0.347 56.142 56.329 0.266 0.000 1.317 23 c CB 0.332 42.912 42.510 0.118 0.000 1.896 23 c HN 1.107 nan 8.230 nan 0.000 0.443 24 Q N 4.547 124.367 119.800 0.034 0.000 2.307 24 Q HA 0.692 5.033 4.340 0.002 0.000 0.262 24 Q C -0.412 175.593 176.000 0.008 0.000 0.961 24 Q CA -0.229 55.515 55.803 -0.099 0.000 0.882 24 Q CB 1.737 30.269 28.738 -0.343 0.000 1.264 24 Q HN 0.939 nan 8.270 nan 0.000 0.446 25 A N 2.572 125.451 122.820 0.099 0.000 2.309 25 A HA 0.303 4.624 4.320 0.002 0.000 0.298 25 A C 0.830 178.448 177.584 0.056 0.000 1.165 25 A CA -0.139 51.947 52.037 0.081 0.000 0.821 25 A CB 0.795 19.886 19.000 0.153 0.000 1.102 25 A HN 0.960 nan 8.150 nan 0.000 0.500 26 S N 1.321 117.034 115.700 0.021 0.000 2.555 26 S HA 0.049 4.520 4.470 0.002 0.000 0.230 26 S C 0.503 175.104 174.600 0.002 0.000 0.978 26 S CA 0.788 58.994 58.200 0.009 0.000 0.934 26 S CB -0.246 62.948 63.200 -0.010 0.000 0.766 26 S HN 0.741 nan 8.310 nan 0.000 0.533 27 Q N 0.283 120.090 119.800 0.012 0.000 2.456 27 Q HA 0.395 4.736 4.340 0.002 0.000 0.284 27 Q C -1.728 174.319 176.000 0.079 0.000 1.061 27 Q CA -0.818 54.987 55.803 0.003 0.000 0.799 27 Q CB 1.417 30.090 28.738 -0.109 0.000 1.445 27 Q HN 0.110 nan 8.270 nan 0.000 0.411 28 D N 1.861 122.311 120.400 0.084 0.000 2.434 28 D HA 0.062 4.704 4.640 0.002 0.000 0.252 28 D C 0.066 176.463 176.300 0.161 0.000 1.185 28 D CA 0.386 54.452 54.000 0.109 0.000 0.886 28 D CB 0.606 41.449 40.800 0.071 0.000 1.148 28 D HN 0.607 nan 8.370 nan 0.000 0.483 29 I N 0.645 121.313 120.570 0.164 0.000 3.947 29 I HA 0.147 4.318 4.170 0.002 0.000 0.327 29 I C 1.116 177.206 176.117 -0.044 0.000 1.519 29 I CA -0.146 61.210 61.300 0.095 0.000 1.122 29 I CB -0.157 37.887 38.000 0.073 0.000 1.146 29 I HN 0.467 nan 8.210 nan 0.000 0.442 30 T N 1.400 115.950 114.554 -0.006 0.000 13.588 30 T HA -0.372 3.979 4.350 0.002 0.000 0.411 30 T C 0.809 175.561 174.700 0.086 0.000 1.448 30 T CA 2.045 64.110 62.100 -0.059 0.000 2.302 30 T CB -1.814 66.913 68.868 -0.235 0.000 2.729 30 T HN 0.744 nan 8.240 nan 0.000 0.423 31 N N 1.412 120.100 118.700 -0.021 0.000 2.328 31 N HA 0.134 4.875 4.740 0.002 0.000 0.247 31 N C -0.172 175.417 175.510 0.131 0.000 1.165 31 N CA -0.222 52.950 53.050 0.202 0.000 0.873 31 N CB -0.815 37.789 38.487 0.195 0.000 1.125 31 N HN 0.923 nan 8.380 nan 0.000 0.513 32 H N 0.670 119.616 119.070 -0.207 0.000 2.799 32 H HA 0.289 4.846 4.556 0.002 0.000 0.225 32 H C -0.829 173.912 175.328 -0.979 0.000 1.904 32 H CA -0.493 55.132 56.048 -0.706 0.000 1.344 32 H CB 0.259 29.556 29.762 -0.776 0.000 1.744 32 H HN 0.102 nan 8.280 nan 0.000 0.542 33 L N 2.116 123.052 121.223 -0.478 0.000 2.438 33 L HA 0.360 4.701 4.340 0.002 0.000 0.270 33 L C -1.217 175.555 176.870 -0.163 0.000 0.972 33 L CA -0.758 53.772 54.840 -0.517 0.000 0.831 33 L CB 1.609 43.047 42.059 -1.034 0.000 1.273 33 L HN 0.289 nan 8.230 nan 0.000 0.405 34 N N 3.060 121.687 118.700 -0.121 0.000 2.443 34 N HA 0.537 5.278 4.740 0.002 0.000 0.293 34 N C -1.776 173.530 175.510 -0.339 0.000 1.159 34 N CA -0.149 52.845 53.050 -0.092 0.000 0.904 34 N CB 1.388 39.837 38.487 -0.063 0.000 1.214 34 N HN 0.480 nan 8.380 nan 0.000 0.513 35 W N 0.804 122.030 121.300 -0.123 0.000 2.656 35 W HA 0.453 5.114 4.660 0.001 0.000 0.327 35 W C -0.718 175.656 176.519 -0.242 0.000 1.041 35 W CA -0.492 56.781 57.345 -0.120 0.000 1.229 35 W CB 0.879 30.241 29.460 -0.162 0.000 1.397 35 W HN 0.367 nan 8.180 nan 0.000 0.479 36 Y N 1.117 121.576 120.300 0.265 0.000 2.524 36 Y HA 0.405 4.956 4.550 0.002 0.000 0.344 36 Y C -0.021 175.967 175.900 0.146 0.000 1.012 36 Y CA -1.273 56.952 58.100 0.208 0.000 1.068 36 Y CB 2.210 40.836 38.460 0.275 0.000 1.249 36 Y HN 0.280 nan 8.280 nan 0.000 0.468 37 Q N 2.508 122.416 119.800 0.180 0.000 2.333 37 Q HA 0.349 4.690 4.340 0.002 0.000 0.267 37 Q C -1.589 174.374 176.000 -0.061 0.000 1.012 37 Q CA -0.869 54.838 55.803 -0.160 0.000 0.824 37 Q CB 1.846 30.462 28.738 -0.203 0.000 1.290 37 Q HN 0.787 nan 8.270 nan 0.000 0.449 38 Q N 3.994 123.717 119.800 -0.128 0.000 2.339 38 Q HA 0.340 4.681 4.340 0.002 0.000 0.268 38 Q C -1.269 174.679 176.000 -0.085 0.000 1.027 38 Q CA -0.524 55.265 55.803 -0.025 0.000 0.759 38 Q CB 1.327 30.127 28.738 0.105 0.000 1.244 38 Q HN 0.498 nan 8.270 nan 0.000 0.464 39 K N 3.713 124.079 120.400 -0.056 0.000 2.126 39 K HA 0.352 4.673 4.320 0.002 0.000 0.257 39 K C -2.411 174.178 176.600 -0.020 0.000 1.007 39 K CA -1.802 54.461 56.287 -0.040 0.000 0.928 39 K CB 0.537 33.028 32.500 -0.015 0.000 1.013 39 K HN 0.442 nan 8.250 nan 0.000 0.473 40 P HA -0.066 nan 4.420 nan 0.000 0.260 40 P C 0.429 177.725 177.300 -0.007 0.000 1.185 40 P CA 0.915 64.012 63.100 -0.006 0.000 0.763 40 P CB 0.289 31.989 31.700 0.001 0.000 0.776 41 G N 1.564 110.357 108.800 -0.011 0.000 2.162 41 G HA2 -0.219 3.742 3.960 0.002 0.000 0.260 41 G HA3 -0.219 3.742 3.960 0.002 0.000 0.260 41 G C 0.210 175.099 174.900 -0.019 0.000 0.976 41 G CA 0.047 45.138 45.100 -0.015 0.000 0.655 41 G HN 0.485 nan 8.290 nan 0.000 0.533 42 K N 0.002 120.390 120.400 -0.019 0.000 2.258 42 K HA 0.847 5.168 4.320 0.002 0.000 0.236 42 K C 0.530 177.112 176.600 -0.030 0.000 1.008 42 K CA -0.079 56.197 56.287 -0.019 0.000 0.869 42 K CB 1.517 34.012 32.500 -0.009 0.000 1.171 42 K HN 0.612 nan 8.250 nan 0.000 0.447 43 A N 1.754 124.557 122.820 -0.029 0.000 2.351 43 A HA 0.462 4.783 4.320 0.002 0.000 0.257 43 A C -2.195 175.376 177.584 -0.022 0.000 1.087 43 A CA -1.122 50.888 52.037 -0.045 0.000 0.798 43 A CB -0.525 18.454 19.000 -0.035 0.000 1.033 43 A HN 0.325 nan 8.150 nan 0.000 0.488 44 P HA 0.187 nan 4.420 nan 0.000 0.268 44 P C -0.635 176.783 177.300 0.197 0.000 1.204 44 P CA 0.093 63.223 63.100 0.050 0.000 0.768 44 P CB 0.465 32.075 31.700 -0.150 0.000 0.842 45 K N 3.297 123.850 120.400 0.255 0.000 2.221 45 K HA 0.384 4.705 4.320 0.002 0.000 0.258 45 K C -0.865 175.868 176.600 0.223 0.000 0.944 45 K CA -1.009 55.410 56.287 0.220 0.000 0.823 45 K CB 0.809 33.361 32.500 0.086 0.000 1.113 45 K HN 0.259 nan 8.250 nan 0.000 0.431 46 L N 6.037 127.300 121.223 0.067 0.000 2.361 46 L HA 0.135 4.476 4.340 0.002 0.000 0.278 46 L C 0.207 177.012 176.870 -0.108 0.000 1.113 46 L CA 0.462 55.125 54.840 -0.295 0.000 0.849 46 L CB 0.455 42.353 42.059 -0.269 0.000 1.155 46 L HN 0.845 nan 8.230 nan 0.000 0.452 47 L N 5.171 126.339 121.223 -0.092 0.000 2.349 47 L HA 0.313 4.654 4.340 0.002 0.000 0.200 47 L C 0.200 177.132 176.870 0.103 0.000 1.064 47 L CA 0.300 55.138 54.840 -0.003 0.000 0.821 47 L CB 0.137 42.181 42.059 -0.025 0.000 1.027 47 L HN 0.469 nan 8.230 nan 0.000 0.476 48 I N -0.444 120.221 120.570 0.159 0.000 2.533 48 I HA 0.246 4.417 4.170 0.002 0.000 0.290 48 I C -1.210 175.033 176.117 0.209 0.000 1.056 48 I CA -0.873 60.554 61.300 0.213 0.000 1.057 48 I CB 2.186 40.407 38.000 0.368 0.000 1.240 48 I HN -0.051 nan 8.210 nan 0.000 0.423 49 Y N 2.302 122.661 120.300 0.098 0.000 2.562 49 Y HA 0.559 5.110 4.550 0.002 0.000 0.343 49 Y C -0.103 175.894 175.900 0.162 0.000 1.025 49 Y CA -1.556 56.595 58.100 0.085 0.000 1.082 49 Y CB 0.785 39.246 38.460 0.001 0.000 1.264 49 Y HN 0.573 nan 8.280 nan 0.000 0.478 50 D N 1.522 122.113 120.400 0.318 0.000 2.686 50 D HA -0.260 4.381 4.640 0.002 0.000 0.235 50 D C 1.184 177.579 176.300 0.159 0.000 1.160 50 D CA 1.649 55.793 54.000 0.240 0.000 0.645 50 D CB -1.238 39.698 40.800 0.226 0.000 1.039 50 D HN 1.447 nan 8.370 nan 0.000 0.423 51 A N -1.301 121.639 122.820 0.199 0.000 3.275 51 A HA -0.385 3.937 4.320 0.002 0.000 0.241 51 A C 1.759 179.529 177.584 0.310 0.000 0.607 51 A CA 3.012 55.244 52.037 0.325 0.000 1.181 51 A CB -1.760 17.501 19.000 0.434 0.000 1.304 51 A HN 1.309 nan 8.150 nan 0.000 0.682 52 S N -1.613 114.170 115.700 0.139 0.000 2.817 52 S HA 0.301 4.772 4.470 0.002 0.000 0.262 52 S C -0.137 174.437 174.600 -0.044 0.000 1.051 52 S CA 0.428 58.673 58.200 0.075 0.000 1.185 52 S CB -0.459 62.783 63.200 0.070 0.000 1.152 52 S HN 0.658 nan 8.310 nan 0.000 0.653 53 N N 1.972 120.541 118.700 -0.218 0.000 2.414 53 N HA 0.494 5.235 4.740 0.002 0.000 0.256 53 N C -1.364 173.949 175.510 -0.328 0.000 1.029 53 N CA -0.542 52.248 53.050 -0.434 0.000 0.948 53 N CB 0.855 38.690 38.487 -1.088 0.000 1.102 53 N HN 0.116 nan 8.380 nan 0.000 0.496 54 L N 2.418 123.584 121.223 -0.094 0.000 2.410 54 L HA 0.072 4.413 4.340 0.002 0.000 0.273 54 L C 0.848 177.797 176.870 0.132 0.000 1.152 54 L CA 0.346 55.211 54.840 0.041 0.000 0.855 54 L CB 0.262 42.361 42.059 0.067 0.000 1.129 54 L HN 0.456 nan 8.230 nan 0.000 0.463 55 E N 1.645 121.964 120.200 0.198 0.000 2.404 55 E HA 0.048 4.399 4.350 0.002 0.000 0.261 55 E C -0.298 176.383 176.600 0.134 0.000 1.074 55 E CA -0.045 56.486 56.400 0.218 0.000 0.917 55 E CB 0.576 30.361 29.700 0.142 0.000 0.965 55 E HN 0.538 nan 8.360 nan 0.000 0.433 56 T N 1.264 115.885 114.554 0.111 0.000 2.934 56 T HA 0.238 4.589 4.350 0.002 0.000 0.306 56 T C 1.169 175.909 174.700 0.067 0.000 1.042 56 T CA 0.888 63.035 62.100 0.078 0.000 1.145 56 T CB 0.331 69.232 68.868 0.056 0.000 0.982 56 T HN 0.669 nan 8.240 nan 0.000 0.544 57 G N 1.983 110.823 108.800 0.066 0.000 2.205 57 G HA2 -0.260 3.701 3.960 0.002 0.000 0.261 57 G HA3 -0.260 3.701 3.960 0.002 0.000 0.261 57 G C 0.256 175.206 174.900 0.084 0.000 0.980 57 G CA -0.021 45.118 45.100 0.065 0.000 0.632 57 G HN 0.802 nan 8.290 nan 0.000 0.533 58 V N 2.882 122.852 119.914 0.094 0.000 2.508 58 V HA 0.397 4.518 4.120 0.002 0.000 0.281 58 V C -1.080 175.130 176.094 0.193 0.000 1.041 58 V CA -1.050 61.326 62.300 0.126 0.000 1.016 58 V CB 1.011 32.885 31.823 0.085 0.000 0.984 58 V HN 0.203 nan 8.190 nan 0.000 0.478 59 P HA 0.087 nan 4.420 nan 0.000 0.269 59 P C 0.891 178.312 177.300 0.201 0.000 1.209 59 P CA -0.082 63.159 63.100 0.234 0.000 0.776 59 P CB 0.545 32.393 31.700 0.247 0.000 0.876 60 S N 2.796 118.537 115.700 0.067 0.000 2.469 60 S HA -0.193 4.278 4.470 0.002 0.000 0.238 60 S C 1.484 176.036 174.600 -0.080 0.000 0.998 60 S CA 0.573 58.778 58.200 0.008 0.000 0.957 60 S CB -0.700 62.493 63.200 -0.012 0.000 0.764 60 S HN 0.569 nan 8.310 nan 0.000 0.514 61 R N -0.277 120.113 120.500 -0.183 0.000 2.285 61 R HA 0.113 4.454 4.340 0.002 0.000 0.213 61 R C -0.503 175.487 176.300 -0.516 0.000 1.068 61 R CA 0.378 56.261 56.100 -0.362 0.000 1.004 61 R CB -0.597 29.434 30.300 -0.448 0.000 0.873 61 R HN 0.420 nan 8.270 nan 0.000 0.467 62 F N 2.026 121.872 119.950 -0.174 0.000 2.411 62 F HA 0.329 4.857 4.527 0.001 0.000 0.350 62 F C 0.409 176.035 175.800 -0.290 0.000 1.114 62 F CA -0.447 57.374 58.000 -0.299 0.000 1.135 62 F CB 1.650 40.596 39.000 -0.090 0.000 1.120 62 F HN 0.072 nan 8.300 nan 0.000 0.495 63 S N 1.202 116.723 115.700 -0.298 0.000 2.579 63 S HA 0.945 5.416 4.470 0.002 0.000 0.272 63 S C -0.709 173.740 174.600 -0.251 0.000 1.141 63 S CA -0.874 57.210 58.200 -0.193 0.000 0.843 63 S CB 1.803 64.903 63.200 -0.166 0.000 1.122 63 S HN 0.917 nan 8.310 nan 0.000 0.468 64 G N 0.397 109.165 108.800 -0.053 0.000 2.563 64 G HA2 0.806 4.767 3.960 0.002 0.000 0.302 64 G HA3 0.806 4.767 3.960 0.002 0.000 0.302 64 G C -1.100 173.872 174.900 0.119 0.000 1.301 64 G CA -1.139 43.991 45.100 0.051 0.000 0.965 64 G HN 1.025 nan 8.290 nan 0.000 0.480 65 R N -0.323 120.293 120.500 0.192 0.000 2.781 65 R HA 0.893 5.234 4.340 0.002 0.000 0.269 65 R C -0.128 176.316 176.300 0.241 0.000 1.025 65 R CA -0.498 55.703 56.100 0.170 0.000 0.914 65 R CB 1.665 32.005 30.300 0.067 0.000 1.236 65 R HN 2.096 nan 8.270 nan 0.000 0.465 66 G N -0.227 108.645 108.800 0.120 0.000 2.406 66 G HA2 0.288 4.250 3.960 0.002 0.000 0.680 66 G HA3 0.288 4.250 3.960 0.002 0.000 0.680 66 G C -1.383 173.414 174.900 -0.172 0.000 1.338 66 G CA -0.254 44.787 45.100 -0.099 0.000 0.941 66 G HN 0.677 nan 8.290 nan 0.000 0.633 67 S N -0.613 114.814 115.700 -0.455 0.000 2.542 67 S HA 0.848 5.319 4.470 0.002 0.000 0.276 67 S C 0.753 175.149 174.600 -0.340 0.000 1.148 67 S CA 1.445 59.487 58.200 -0.262 0.000 0.886 67 S CB 1.002 64.164 63.200 -0.064 0.000 1.109 67 S HN 2.947 nan 8.310 nan 0.000 0.458 68 G N 2.789 111.502 108.800 -0.147 0.000 3.597 68 G HA2 -0.257 3.704 3.960 0.002 0.000 0.256 68 G HA3 -0.257 3.704 3.960 0.002 0.000 0.256 68 G C 0.822 175.744 174.900 0.037 0.000 1.792 68 G CA 1.094 46.163 45.100 -0.052 0.000 1.219 68 G HN 1.828 nan 8.290 nan 0.000 0.577 69 T N -3.250 111.274 114.554 -0.048 0.000 2.969 69 T HA 0.383 4.734 4.350 0.002 0.000 0.258 69 T C 0.476 175.262 174.700 0.142 0.000 0.962 69 T CA 0.883 63.084 62.100 0.168 0.000 0.903 69 T CB 0.296 69.289 68.868 0.209 0.000 1.177 69 T HN 0.773 nan 8.240 nan 0.000 0.511 70 H N 0.349 119.236 119.070 -0.305 0.000 2.762 70 H HA 0.499 5.056 4.556 0.002 0.000 0.310 70 H C -1.483 173.673 175.328 -0.287 0.000 1.004 70 H CA -0.702 55.266 56.048 -0.133 0.000 1.267 70 H CB 0.718 30.441 29.762 -0.065 0.000 1.437 70 H HN 0.208 nan 8.280 nan 0.000 0.498 71 F N 1.192 121.278 119.950 0.226 0.000 2.538 71 F HA 0.359 4.888 4.527 0.002 0.000 0.325 71 F C 0.626 176.655 175.800 0.381 0.000 1.066 71 F CA -0.824 57.360 58.000 0.307 0.000 0.946 71 F CB 2.236 41.448 39.000 0.354 0.000 1.199 71 F HN 0.287 nan 8.300 nan 0.000 0.473 72 T N -0.589 114.262 114.554 0.496 0.000 2.876 72 T HA 0.666 5.017 4.350 0.002 0.000 0.289 72 T C -1.401 173.330 174.700 0.051 0.000 1.014 72 T CA -0.677 61.580 62.100 0.261 0.000 0.986 72 T CB 1.782 70.714 68.868 0.106 0.000 1.021 72 T HN 0.460 nan 8.240 nan 0.000 0.458 73 F N 2.292 121.928 119.950 -0.523 0.000 2.507 73 F HA 0.694 5.222 4.527 0.002 0.000 0.325 73 F C -0.366 175.144 175.800 -0.483 0.000 1.116 73 F CA -0.294 57.169 58.000 -0.896 0.000 0.930 73 F CB 2.234 40.063 39.000 -1.952 0.000 1.146 73 F HN 0.941 nan 8.300 nan 0.000 0.447 74 T N 6.788 120.772 114.554 -0.949 0.000 2.921 74 T HA 0.604 4.955 4.350 0.002 0.000 0.297 74 T C -1.003 173.218 174.700 -0.798 0.000 1.013 74 T CA -0.604 61.102 62.100 -0.657 0.000 0.990 74 T CB 0.761 69.417 68.868 -0.354 0.000 1.023 74 T HN 0.530 nan 8.240 nan 0.000 0.447 75 I N 5.082 125.287 120.570 -0.608 0.000 2.307 75 I HA 0.232 4.403 4.170 0.002 0.000 0.289 75 I C 1.719 177.599 176.117 -0.395 0.000 1.021 75 I CA -0.729 60.222 61.300 -0.580 0.000 1.224 75 I CB 1.656 39.359 38.000 -0.495 0.000 1.376 75 I HN 0.901 nan 8.210 nan 0.000 0.470 76 S N 2.994 118.468 115.700 -0.376 0.000 2.402 76 S HA -0.068 4.404 4.470 0.002 0.000 0.229 76 S C 0.937 175.415 174.600 -0.202 0.000 1.021 76 S CA 0.423 58.472 58.200 -0.252 0.000 0.974 76 S CB 0.090 63.157 63.200 -0.221 0.000 0.800 76 S HN 0.583 nan 8.310 nan 0.000 0.484 77 S N 0.548 116.113 115.700 -0.225 0.000 2.673 77 S HA 0.496 4.967 4.470 0.002 0.000 0.256 77 S C -0.995 173.500 174.600 -0.175 0.000 1.141 77 S CA -0.846 57.256 58.200 -0.164 0.000 1.109 77 S CB 0.643 63.763 63.200 -0.134 0.000 1.101 77 S HN 0.454 nan 8.310 nan 0.000 0.471 78 L N 5.180 126.321 121.223 -0.136 0.000 2.462 78 L HA 0.386 4.727 4.340 0.002 0.000 0.272 78 L C 0.033 176.868 176.870 -0.060 0.000 1.166 78 L CA 1.114 55.893 54.840 -0.101 0.000 0.880 78 L CB 0.525 42.549 42.059 -0.058 0.000 1.142 78 L HN 0.697 nan 8.230 nan 0.000 0.473 79 Q N 5.746 125.522 119.800 -0.039 0.000 2.297 79 Q HA 0.356 4.698 4.340 0.002 0.000 0.268 79 Q C -1.812 174.213 176.000 0.041 0.000 1.045 79 Q CA -1.777 54.025 55.803 -0.002 0.000 0.861 79 Q CB 1.495 30.230 28.738 -0.004 0.000 1.344 79 Q HN 0.436 nan 8.270 nan 0.000 0.452 80 P HA -0.254 nan 4.420 nan 0.000 0.217 80 P C 0.662 178.009 177.300 0.078 0.000 1.151 80 P CA 1.769 64.900 63.100 0.053 0.000 0.849 80 P CB 0.146 31.869 31.700 0.039 0.000 0.787 81 A N -0.697 122.177 122.820 0.090 0.000 2.172 81 A HA -0.147 4.174 4.320 0.002 0.000 0.216 81 A C 1.490 179.182 177.584 0.180 0.000 1.154 81 A CA 1.476 53.584 52.037 0.118 0.000 0.701 81 A CB -0.946 18.127 19.000 0.121 0.000 0.789 81 A HN 0.115 nan 8.150 nan 0.000 0.465 82 D N -0.392 120.136 120.400 0.213 0.000 2.340 82 D HA 0.130 4.771 4.640 0.002 0.000 0.220 82 D C 0.267 176.776 176.300 0.348 0.000 1.039 82 D CA 0.061 54.278 54.000 0.362 0.000 0.866 82 D CB -0.067 40.925 40.800 0.320 0.000 0.913 82 D HN 0.452 nan 8.370 nan 0.000 0.523 83 I N 1.555 122.247 120.570 0.202 0.000 2.578 83 I HA 0.177 4.348 4.170 0.002 0.000 0.286 83 I C 0.528 176.704 176.117 0.099 0.000 1.126 83 I CA 0.245 61.638 61.300 0.154 0.000 1.380 83 I CB 0.123 38.181 38.000 0.096 0.000 1.408 83 I HN -0.084 nan 8.210 nan 0.000 0.532 84 A N 4.299 127.164 122.820 0.075 0.000 2.544 84 A HA 0.639 4.960 4.320 0.002 0.000 0.291 84 A C -0.698 176.781 177.584 -0.175 0.000 1.055 84 A CA -0.682 51.273 52.037 -0.137 0.000 0.651 84 A CB 1.055 19.805 19.000 -0.418 0.000 1.296 84 A HN 0.398 nan 8.150 nan 0.000 0.431 85 T N 1.341 115.733 114.554 -0.269 0.000 2.767 85 T HA 0.607 4.959 4.350 0.002 0.000 0.284 85 T C -1.166 173.226 174.700 -0.515 0.000 0.973 85 T CA 0.364 62.292 62.100 -0.286 0.000 0.996 85 T CB 0.127 68.852 68.868 -0.238 0.000 0.927 85 T HN 0.346 nan 8.240 nan 0.000 0.456 86 Y N 1.740 121.896 120.300 -0.240 0.000 2.387 86 Y HA 0.570 5.121 4.550 0.002 0.000 0.336 86 Y C -0.475 175.257 175.900 -0.281 0.000 1.067 86 Y CA -0.895 57.109 58.100 -0.160 0.000 1.114 86 Y CB 1.209 39.584 38.460 -0.141 0.000 1.208 86 Y HN 0.565 nan 8.280 nan 0.000 0.458 87 Y N 1.095 121.598 120.300 0.339 0.000 2.442 87 Y HA 0.479 5.029 4.550 0.002 0.000 0.344 87 Y C -0.072 175.947 175.900 0.198 0.000 0.976 87 Y CA -1.585 56.704 58.100 0.315 0.000 1.040 87 Y CB 1.362 40.064 38.460 0.403 0.000 1.228 87 Y HN 0.792 nan 8.280 nan 0.000 0.451 88 c N 1.620 120.192 118.600 -0.046 0.000 2.443 88 c HA 0.795 5.366 4.570 0.002 0.000 0.369 88 c C -0.411 173.462 174.090 -0.361 0.000 1.241 88 c CA -0.522 55.399 56.329 -0.680 0.000 2.413 88 c CB 1.066 42.765 42.510 -1.352 0.000 2.451 88 c HN 0.915 nan 8.230 nan 0.000 0.595 89 Q N 1.218 120.711 119.800 -0.513 0.000 2.268 89 Q HA 0.424 4.765 4.340 0.002 0.000 0.266 89 Q C -1.125 174.638 176.000 -0.395 0.000 1.006 89 Q CA -0.041 55.393 55.803 -0.614 0.000 0.824 89 Q CB 1.777 29.914 28.738 -1.000 0.000 1.306 89 Q HN 0.940 nan 8.270 nan 0.000 0.424 90 E N 2.447 122.444 120.200 -0.338 0.000 2.313 90 E HA 0.206 4.557 4.350 0.002 0.000 0.272 90 E C -0.629 175.892 176.600 -0.131 0.000 1.038 90 E CA -0.111 56.112 56.400 -0.295 0.000 0.863 90 E CB 0.351 29.924 29.700 -0.212 0.000 1.060 90 E HN 0.657 nan 8.360 nan 0.000 0.402 91 Y N -0.699 119.530 120.300 -0.118 0.000 2.672 91 Y HA 0.431 4.982 4.550 0.002 0.000 0.252 91 Y C 0.653 176.499 175.900 -0.090 0.000 1.132 91 Y CA -0.710 57.328 58.100 -0.103 0.000 1.228 91 Y CB -0.140 38.245 38.460 -0.124 0.000 1.310 91 Y HN 0.515 nan 8.280 nan 0.000 0.549 92 D N 1.081 121.353 120.400 -0.214 0.000 2.116 92 D HA -0.138 4.503 4.640 0.002 0.000 0.193 92 D C -0.441 175.583 176.300 -0.460 0.000 0.998 92 D CA 2.027 55.830 54.000 -0.329 0.000 0.836 92 D CB 0.022 40.551 40.800 -0.450 0.000 0.951 92 D HN 0.392 nan 8.370 nan 0.000 0.449 93 Y N -1.334 118.971 120.300 0.009 0.000 2.536 93 Y HA 0.411 4.962 4.550 0.002 0.000 0.347 93 Y C -0.301 175.603 175.900 0.007 0.000 1.000 93 Y CA -1.527 56.580 58.100 0.011 0.000 1.051 93 Y CB 0.929 39.390 38.460 0.000 0.000 1.259 93 Y HN -0.281 nan 8.280 nan 0.000 0.468 94 L N 4.975 126.298 121.223 0.167 0.000 2.490 94 L HA 0.170 4.512 4.340 0.002 0.000 0.274 94 L C -1.849 175.073 176.870 0.086 0.000 1.201 94 L CA -1.937 52.962 54.840 0.098 0.000 0.869 94 L CB 0.295 42.397 42.059 0.072 0.000 1.123 94 L HN 0.442 nan 8.230 nan 0.000 0.484 95 P HA 0.041 nan 4.420 nan 0.000 0.231 95 P C -0.775 176.549 177.300 0.039 0.000 1.833 95 P CA -0.305 62.819 63.100 0.041 0.000 1.023 95 P CB 0.534 32.252 31.700 0.030 0.000 1.643 96 Q N -1.747 118.076 119.800 0.039 0.000 2.439 96 Q HA -0.129 4.212 4.340 0.002 0.000 0.325 96 Q C -0.330 175.635 176.000 -0.058 0.000 1.372 96 Q CA 1.003 56.806 55.803 0.000 0.000 0.909 96 Q CB -3.244 25.496 28.738 0.002 0.000 1.167 96 Q HN 0.295 nan 8.270 nan 0.000 0.418 97 T N 0.736 115.264 114.554 -0.043 0.000 2.888 97 T HA 0.351 4.702 4.350 0.002 0.000 0.301 97 T C 0.555 175.187 174.700 -0.113 0.000 1.001 97 T CA -0.139 61.952 62.100 -0.015 0.000 1.147 97 T CB 0.186 69.052 68.868 -0.003 0.000 0.931 97 T HN 0.116 nan 8.240 nan 0.000 0.541 98 F N 1.540 121.442 119.950 -0.079 0.000 2.375 98 F HA 0.483 5.012 4.527 0.003 0.000 0.333 98 F C 1.500 177.288 175.800 -0.020 0.000 1.104 98 F CA -0.317 57.635 58.000 -0.080 0.000 1.149 98 F CB 0.621 39.515 39.000 -0.176 0.000 1.190 98 F HN 0.674 nan 8.300 nan 0.000 0.533 99 G N 0.892 109.797 108.800 0.174 0.000 2.699 99 G HA2 0.288 4.250 3.960 0.002 0.000 0.246 99 G HA3 0.288 4.250 3.960 0.002 0.000 0.246 99 G C 1.030 176.117 174.900 0.312 0.000 1.219 99 G CA -0.226 44.980 45.100 0.177 0.000 0.866 99 G HN 0.960 nan 8.290 nan 0.000 0.572 100 G N -1.151 107.781 108.800 0.220 0.000 2.848 100 G HA2 0.488 4.449 3.960 0.002 0.000 0.208 100 G HA3 0.488 4.449 3.960 0.002 0.000 0.208 100 G C 0.982 176.029 174.900 0.245 0.000 1.152 100 G CA 0.906 46.139 45.100 0.222 0.000 0.789 100 G HN 1.976 nan 8.290 nan 0.000 0.531 101 G N -1.720 107.174 108.800 0.156 0.000 2.692 101 G HA2 0.147 4.108 3.960 0.002 0.000 0.686 101 G HA3 0.147 4.108 3.960 0.002 0.000 0.686 101 G C -0.582 174.245 174.900 -0.123 0.000 1.243 101 G CA -0.389 44.509 45.100 -0.337 0.000 0.782 101 G HN 0.642 nan 8.290 nan 0.000 0.625 102 T N 1.498 115.972 114.554 -0.133 0.000 2.906 102 T HA 0.485 4.836 4.350 0.002 0.000 0.302 102 T C 0.203 174.924 174.700 0.036 0.000 1.002 102 T CA -0.590 61.522 62.100 0.021 0.000 0.988 102 T CB 1.509 70.449 68.868 0.120 0.000 0.972 102 T HN 0.750 nan 8.240 nan 0.000 0.447 103 K N 3.517 123.931 120.400 0.024 0.000 2.316 103 K HA 0.438 4.759 4.320 0.002 0.000 0.289 103 K C -0.668 175.993 176.600 0.102 0.000 1.070 103 K CA -0.393 55.919 56.287 0.042 0.000 0.928 103 K CB 0.328 32.840 32.500 0.020 0.000 1.039 103 K HN 0.320 nan 8.250 nan 0.000 0.480 104 V N 5.235 125.251 119.914 0.170 0.000 2.370 104 V HA 0.256 4.377 4.120 0.002 0.000 0.279 104 V C -0.248 175.928 176.094 0.137 0.000 1.029 104 V CA -0.523 61.889 62.300 0.186 0.000 0.870 104 V CB 1.130 33.139 31.823 0.311 0.000 0.984 104 V HN 0.847 nan 8.190 nan 0.000 0.451 105 E N 4.205 124.460 120.200 0.092 0.000 2.299 105 E HA 0.592 4.943 4.350 0.002 0.000 0.265 105 E C -1.139 175.495 176.600 0.057 0.000 0.911 105 E CA -0.926 55.516 56.400 0.069 0.000 0.789 105 E CB 3.084 32.814 29.700 0.050 0.000 1.246 105 E HN 0.495 nan 8.360 nan 0.000 0.427 106 I N 2.397 122.995 120.570 0.048 0.000 2.321 106 I HA 0.169 4.341 4.170 0.002 0.000 0.291 106 I C 0.618 176.751 176.117 0.026 0.000 0.998 106 I CA -0.437 60.884 61.300 0.035 0.000 1.227 106 I CB 0.902 38.922 38.000 0.033 0.000 1.368 106 I HN 0.312 nan 8.210 nan 0.000 0.466 107 K N 0.000 120.412 120.400 0.020 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.296 56.287 0.015 0.000 0.838 107 K CB 0.000 32.507 32.500 0.012 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543