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 2bbb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.738 120.545 119.800 0.013 0.000 2.325 2 Q HA 0.627 4.970 4.340 0.006 0.000 0.262 2 Q C -0.926 175.084 176.000 0.018 0.000 0.968 2 Q CA -0.636 55.174 55.803 0.012 0.000 0.877 2 Q CB 0.907 29.656 28.738 0.018 0.000 1.253 2 Q HN 0.358 nan 8.270 nan 0.000 0.448 3 I N 3.115 123.691 120.570 0.011 0.000 2.339 3 I HA 0.201 4.375 4.170 0.006 0.000 0.290 3 I C 0.538 176.665 176.117 0.015 0.000 0.994 3 I CA -0.563 60.747 61.300 0.017 0.000 1.191 3 I CB 1.812 39.816 38.000 0.006 0.000 1.343 3 I HN 0.570 nan 8.210 nan 0.000 0.458 4 T N 5.906 120.484 114.554 0.041 0.000 2.860 4 T HA 0.310 4.663 4.350 0.006 0.000 0.299 4 T C 0.714 175.415 174.700 0.001 0.000 1.045 4 T CA 0.019 62.140 62.100 0.035 0.000 1.071 4 T CB 0.513 69.481 68.868 0.166 0.000 0.985 4 T HN 0.492 nan 8.240 nan 0.000 0.537 5 L N 2.827 123.990 121.223 -0.100 0.000 2.910 5 L HA 0.274 4.617 4.340 0.006 0.000 0.252 5 L C 1.179 178.009 176.870 -0.066 0.000 1.195 5 L CA -0.339 54.444 54.840 -0.096 0.000 1.003 5 L CB -0.008 41.962 42.059 -0.150 0.000 1.328 5 L HN 0.790 nan 8.230 nan 0.000 0.540 6 W N 0.705 122.001 121.300 -0.006 0.000 2.425 6 W HA -0.093 4.569 4.660 0.004 0.000 0.277 6 W C 1.067 177.581 176.519 -0.008 0.000 1.231 6 W CA 0.124 57.465 57.345 -0.007 0.000 1.248 6 W CB 0.236 29.693 29.460 -0.005 0.000 1.117 6 W HN 0.188 nan 8.180 nan 0.000 0.568 7 Q N -1.085 118.843 119.800 0.215 0.000 2.496 7 Q HA 0.362 4.705 4.340 0.006 0.000 0.286 7 Q C -0.293 175.748 176.000 0.068 0.000 1.103 7 Q CA -0.919 54.956 55.803 0.120 0.000 0.813 7 Q CB 1.042 29.839 28.738 0.099 0.000 1.444 7 Q HN -0.142 nan 8.270 nan 0.000 0.443 8 R N 1.992 122.519 120.500 0.044 0.000 2.570 8 R HA 0.116 4.460 4.340 0.006 0.000 0.277 8 R C -1.935 174.378 176.300 0.022 0.000 1.039 8 R CA -0.996 55.118 56.100 0.023 0.000 1.065 8 R CB -0.061 30.248 30.300 0.016 0.000 0.964 8 R HN 0.374 nan 8.270 nan 0.000 0.428 9 P HA 0.096 nan 4.420 nan 0.000 0.256 9 P C -0.782 176.522 177.300 0.007 0.000 1.689 9 P CA 0.162 63.268 63.100 0.010 0.000 1.124 9 P CB 0.241 31.941 31.700 0.000 0.000 1.766 10 L N 3.865 125.095 121.223 0.011 0.000 2.325 10 L HA 0.607 4.950 4.340 0.006 0.000 0.279 10 L C 0.826 177.701 176.870 0.009 0.000 1.054 10 L CA -0.924 53.921 54.840 0.008 0.000 0.804 10 L CB 1.778 43.843 42.059 0.010 0.000 1.200 10 L HN 0.163 nan 8.230 nan 0.000 0.436 11 V N -1.045 118.872 119.914 0.006 0.000 3.130 11 V HA 0.620 4.743 4.120 0.006 0.000 0.310 11 V C -0.283 175.816 176.094 0.009 0.000 1.158 11 V CA -0.626 61.680 62.300 0.009 0.000 1.029 11 V CB 1.965 33.792 31.823 0.007 0.000 1.057 11 V HN 0.645 nan 8.190 nan 0.000 0.436 12 T N 3.923 118.484 114.554 0.013 0.000 2.845 12 T HA 0.729 5.082 4.350 0.006 0.000 0.288 12 T C -0.042 174.666 174.700 0.013 0.000 0.980 12 T CA 0.001 62.107 62.100 0.011 0.000 1.071 12 T CB 0.699 69.574 68.868 0.012 0.000 0.941 12 T HN 0.964 nan 8.240 nan 0.000 0.487 13 I N -0.366 120.208 120.570 0.008 0.000 2.957 13 I HA 0.771 4.945 4.170 0.006 0.000 0.310 13 I C -0.754 175.365 176.117 0.004 0.000 1.063 13 I CA -1.275 60.030 61.300 0.009 0.000 1.033 13 I CB 2.308 40.310 38.000 0.004 0.000 1.230 13 I HN 0.368 nan 8.210 nan 0.000 0.447 14 K N 4.749 125.151 120.400 0.004 0.000 2.463 14 K HA 0.694 5.017 4.320 0.006 0.000 0.255 14 K C -1.887 174.709 176.600 -0.007 0.000 0.942 14 K CA -0.670 55.616 56.287 -0.002 0.000 0.814 14 K CB 2.179 34.680 32.500 0.001 0.000 1.122 14 K HN 0.831 nan 8.250 nan 0.000 0.425 15 I N 2.605 123.166 120.570 -0.016 0.000 2.649 15 I HA 0.320 4.493 4.170 0.006 0.000 0.289 15 I C 0.170 176.265 176.117 -0.037 0.000 1.222 15 I CA 0.108 61.392 61.300 -0.026 0.000 1.046 15 I CB 1.744 39.725 38.000 -0.032 0.000 1.272 15 I HN 0.871 nan 8.210 nan 0.000 0.425 16 G N 4.609 113.386 108.800 -0.039 0.000 2.249 16 G HA2 -0.105 3.859 3.960 0.006 0.000 0.273 16 G HA3 -0.105 3.859 3.960 0.006 0.000 0.273 16 G C 1.022 175.903 174.900 -0.032 0.000 1.036 16 G CA 0.462 45.535 45.100 -0.044 0.000 0.824 16 G HN 2.154 nan 8.290 nan 0.000 0.504 17 G N -1.742 107.044 108.800 -0.023 0.000 2.148 17 G HA2 -0.071 3.893 3.960 0.006 0.000 0.254 17 G HA3 -0.071 3.893 3.960 0.006 0.000 0.254 17 G C 0.178 175.068 174.900 -0.017 0.000 0.981 17 G CA 1.407 46.496 45.100 -0.017 0.000 0.670 17 G HN 1.912 nan 8.290 nan 0.000 0.528 18 Q N -0.656 119.133 119.800 -0.020 0.000 2.397 18 Q HA 0.769 5.113 4.340 0.006 0.000 0.275 18 Q C -0.641 175.350 176.000 -0.015 0.000 1.090 18 Q CA -1.199 54.593 55.803 -0.018 0.000 0.809 18 Q CB 2.084 30.809 28.738 -0.023 0.000 1.362 18 Q HN 0.247 nan 8.270 nan 0.000 0.431 19 L N 1.858 123.075 121.223 -0.011 0.000 2.289 19 L HA 0.539 4.882 4.340 0.006 0.000 0.285 19 L C -0.221 176.644 176.870 -0.009 0.000 1.049 19 L CA -0.328 54.508 54.840 -0.007 0.000 0.804 19 L CB 0.932 42.989 42.059 -0.004 0.000 1.195 19 L HN 0.539 nan 8.230 nan 0.000 0.428 20 K N 2.185 122.580 120.400 -0.008 0.000 2.443 20 K HA 0.415 4.739 4.320 0.006 0.000 0.251 20 K C -1.155 175.443 176.600 -0.004 0.000 0.972 20 K CA -0.889 55.393 56.287 -0.008 0.000 0.833 20 K CB 2.789 35.281 32.500 -0.013 0.000 1.317 20 K HN 0.446 nan 8.250 nan 0.000 0.441 21 E N 1.029 121.227 120.200 -0.004 0.000 2.197 21 E HA 0.533 4.886 4.350 0.006 0.000 0.281 21 E C -1.566 175.032 176.600 -0.003 0.000 0.995 21 E CA -0.571 55.828 56.400 -0.001 0.000 0.808 21 E CB 1.337 31.036 29.700 -0.001 0.000 1.093 21 E HN 0.623 nan 8.360 nan 0.000 0.394 22 A N 4.017 126.837 122.820 -0.001 0.000 2.498 22 A HA 0.499 4.823 4.320 0.006 0.000 0.298 22 A C -1.679 175.903 177.584 -0.002 0.000 1.075 22 A CA -0.796 51.239 52.037 -0.003 0.000 0.714 22 A CB 1.364 20.362 19.000 -0.003 0.000 1.299 22 A HN 0.576 nan 8.150 nan 0.000 0.407 23 L N 1.903 123.123 121.223 -0.004 0.000 2.276 23 L HA 0.535 4.878 4.340 0.006 0.000 0.286 23 L C -0.724 176.142 176.870 -0.007 0.000 1.061 23 L CA -0.202 54.636 54.840 -0.004 0.000 0.807 23 L CB 0.529 42.584 42.059 -0.006 0.000 1.177 23 L HN 0.577 nan 8.230 nan 0.000 0.429 24 L N 5.031 126.250 121.223 -0.008 0.000 2.369 24 L HA 0.271 4.614 4.340 0.006 0.000 0.279 24 L C -0.428 176.435 176.870 -0.012 0.000 1.108 24 L CA -0.039 54.794 54.840 -0.011 0.000 0.852 24 L CB 0.370 42.420 42.059 -0.014 0.000 1.169 24 L HN 0.607 nan 8.230 nan 0.000 0.452 25 D N 1.841 122.234 120.400 -0.012 0.000 2.454 25 D HA 0.116 4.759 4.640 0.006 0.000 0.247 25 D C 1.157 177.450 176.300 -0.012 0.000 1.129 25 D CA -0.412 53.580 54.000 -0.013 0.000 0.877 25 D CB 1.488 42.279 40.800 -0.014 0.000 1.082 25 D HN 0.579 nan 8.370 nan 0.000 0.537 26 T N -0.160 114.386 114.554 -0.012 0.000 3.007 26 T HA 0.013 4.366 4.350 0.006 0.000 0.270 26 T C 1.655 176.350 174.700 -0.009 0.000 1.107 26 T CA 0.646 62.741 62.100 -0.008 0.000 1.118 26 T CB 0.037 68.903 68.868 -0.004 0.000 0.889 26 T HN 0.311 nan 8.240 nan 0.000 0.506 27 G N 0.513 109.304 108.800 -0.014 0.000 3.088 27 G HA2 0.527 4.491 3.960 0.006 0.000 0.212 27 G HA3 0.527 4.491 3.960 0.006 0.000 0.212 27 G C 0.309 175.198 174.900 -0.018 0.000 1.173 27 G CA -0.002 45.087 45.100 -0.017 0.000 0.779 27 G HN 0.821 nan 8.290 nan 0.000 0.540 28 A N 0.158 122.969 122.820 -0.014 0.000 2.318 28 A HA 0.564 4.887 4.320 0.006 0.000 0.317 28 A C 0.523 178.104 177.584 -0.005 0.000 1.159 28 A CA -0.515 51.514 52.037 -0.013 0.000 0.799 28 A CB 1.170 20.163 19.000 -0.013 0.000 1.194 28 A HN 0.010 nan 8.150 nan 0.000 0.479 29 D N 0.870 121.269 120.400 -0.002 0.000 2.117 29 D HA -0.058 4.586 4.640 0.006 0.000 0.197 29 D C 0.173 176.479 176.300 0.010 0.000 0.987 29 D CA 1.651 55.654 54.000 0.005 0.000 0.829 29 D CB 0.244 41.050 40.800 0.009 0.000 0.961 29 D HN 0.667 nan 8.370 nan 0.000 0.460 30 D N -0.690 119.717 120.400 0.011 0.000 2.525 30 D HA 0.295 4.939 4.640 0.006 0.000 0.249 30 D C -0.329 175.979 176.300 0.014 0.000 1.072 30 D CA -0.349 53.661 54.000 0.018 0.000 1.067 30 D CB 1.290 42.107 40.800 0.027 0.000 1.282 30 D HN -0.241 nan 8.370 nan 0.000 0.587 31 T N 0.458 115.025 114.554 0.021 0.000 2.771 31 T HA 0.435 4.788 4.350 0.006 0.000 0.281 31 T C -0.648 174.065 174.700 0.022 0.000 0.982 31 T CA -0.547 61.563 62.100 0.017 0.000 0.978 31 T CB 1.322 70.201 68.868 0.018 0.000 0.930 31 T HN 0.124 nan 8.240 nan 0.000 0.447 32 V N 6.110 126.031 119.914 0.013 0.000 2.577 32 V HA 0.668 4.792 4.120 0.006 0.000 0.303 32 V C -1.330 174.766 176.094 0.003 0.000 1.042 32 V CA -0.762 61.546 62.300 0.013 0.000 0.872 32 V CB 1.191 33.021 31.823 0.011 0.000 0.998 32 V HN 0.771 nan 8.190 nan 0.000 0.423 33 L N 4.811 126.034 121.223 -0.001 0.000 2.319 33 L HA 0.648 4.991 4.340 0.006 0.000 0.267 33 L C 0.285 177.145 176.870 -0.018 0.000 1.011 33 L CA -0.897 53.935 54.840 -0.013 0.000 0.818 33 L CB 2.025 44.070 42.059 -0.024 0.000 1.316 33 L HN 0.584 nan 8.230 nan 0.000 0.432 34 E N 0.837 121.025 120.200 -0.021 0.000 2.425 34 E HA 0.021 4.374 4.350 0.006 0.000 0.258 34 E C -0.525 176.054 176.600 -0.034 0.000 1.151 34 E CA -0.526 55.860 56.400 -0.023 0.000 0.958 34 E CB 0.404 30.092 29.700 -0.021 0.000 0.968 34 E HN 0.324 nan 8.360 nan 0.000 0.451 35 E N 1.680 121.858 120.200 -0.036 0.000 2.765 35 E HA -0.094 4.259 4.350 0.006 0.000 0.256 35 E C -0.011 176.555 176.600 -0.057 0.000 0.935 35 E CA 1.059 57.430 56.400 -0.048 0.000 0.954 35 E CB -0.051 29.623 29.700 -0.043 0.000 0.908 35 E HN 0.419 nan 8.360 nan 0.000 0.500 36 M N -0.420 119.133 119.600 -0.079 0.000 2.833 36 M HA 0.361 4.845 4.480 0.006 0.000 0.270 36 M C -0.801 175.421 176.300 -0.130 0.000 1.209 36 M CA -0.903 54.343 55.300 -0.091 0.000 0.826 36 M CB 1.957 34.502 32.600 -0.093 0.000 1.657 36 M HN 0.110 nan 8.290 nan 0.000 0.492 37 S N 1.020 116.644 115.700 -0.126 0.000 2.508 37 S HA 0.844 5.318 4.470 0.006 0.000 0.284 37 S C -1.075 173.384 174.600 -0.235 0.000 1.192 37 S CA -0.618 57.494 58.200 -0.147 0.000 1.070 37 S CB 0.592 63.747 63.200 -0.075 0.000 1.004 37 S HN 0.623 nan 8.310 nan 0.000 0.493 38 L N 4.930 125.923 121.223 -0.385 0.000 2.393 38 L HA 0.616 4.960 4.340 0.006 0.000 0.260 38 L C -2.125 174.604 176.870 -0.235 0.000 1.002 38 L CA -2.086 52.470 54.840 -0.473 0.000 0.818 38 L CB 2.565 44.019 42.059 -1.009 0.000 1.369 38 L HN 0.564 nan 8.230 nan 0.000 0.412 39 P HA 0.477 nan 4.420 nan 0.000 0.279 39 P C -0.132 177.289 177.300 0.202 0.000 1.252 39 P CA 0.157 63.300 63.100 0.072 0.000 0.811 39 P CB 1.630 33.353 31.700 0.038 0.000 1.035 40 G N 0.785 109.717 108.800 0.220 0.000 2.685 40 G HA2 -0.108 3.856 3.960 0.006 0.000 0.387 40 G HA3 -0.108 3.856 3.960 0.006 0.000 0.387 40 G C -0.779 174.298 174.900 0.296 0.000 1.324 40 G CA -0.810 44.428 45.100 0.230 0.000 0.878 40 G HN 0.702 nan 8.290 nan 0.000 0.527 41 R N -0.298 120.298 120.500 0.161 0.000 2.577 41 R HA 0.789 5.133 4.340 0.006 0.000 0.269 41 R C 0.502 176.800 176.300 -0.003 0.000 1.084 41 R CA 0.267 56.384 56.100 0.028 0.000 1.163 41 R CB 0.476 30.731 30.300 -0.075 0.000 1.100 41 R HN 0.869 nan 8.270 nan 0.000 0.547 42 W N -0.730 120.402 121.300 -0.281 0.000 3.075 42 W HA 0.586 5.249 4.660 0.005 0.000 0.334 42 W C -1.402 174.957 176.519 -0.266 0.000 1.243 42 W CA -0.860 56.194 57.345 -0.486 0.000 1.170 42 W CB 0.975 29.787 29.460 -1.080 0.000 1.452 42 W HN 0.139 nan 8.180 nan 0.000 0.572 43 K N 1.486 121.919 120.400 0.056 0.000 2.422 43 K HA 0.491 4.814 4.320 0.006 0.000 0.251 43 K C -2.678 174.057 176.600 0.225 0.000 0.933 43 K CA -2.053 54.239 56.287 0.009 0.000 0.798 43 K CB 2.490 34.971 32.500 -0.032 0.000 1.238 43 K HN 0.056 nan 8.250 nan 0.000 0.428 44 P HA 0.233 nan 4.420 nan 0.000 0.271 44 P C -0.796 176.576 177.300 0.121 0.000 1.218 44 P CA -0.188 63.048 63.100 0.226 0.000 0.780 44 P CB 0.717 32.532 31.700 0.193 0.000 0.901 45 K N 1.900 122.365 120.400 0.108 0.000 2.556 45 K HA 0.578 4.901 4.320 0.006 0.000 0.274 45 K C -1.544 175.114 176.600 0.097 0.000 0.966 45 K CA -0.699 55.640 56.287 0.088 0.000 0.865 45 K CB 1.346 33.896 32.500 0.083 0.000 1.444 45 K HN 0.293 nan 8.250 nan 0.000 0.433 46 M N 4.831 124.501 119.600 0.115 0.000 2.253 46 M HA 0.420 4.903 4.480 0.006 0.000 0.314 46 M C -0.535 175.926 176.300 0.269 0.000 1.019 46 M CA -0.720 54.691 55.300 0.184 0.000 0.932 46 M CB 1.126 33.814 32.600 0.146 0.000 1.606 46 M HN 0.591 nan 8.290 nan 0.000 0.430 47 I N -0.031 120.681 120.570 0.237 0.000 2.509 47 I HA 1.017 5.190 4.170 0.006 0.000 0.293 47 I C -0.126 175.912 176.117 -0.133 0.000 1.020 47 I CA -0.701 60.660 61.300 0.101 0.000 1.088 47 I CB 2.235 40.249 38.000 0.023 0.000 1.267 47 I HN 0.650 nan 8.210 nan 0.000 0.430 48 G N 2.621 111.059 108.800 -0.604 0.000 2.620 48 G HA2 0.794 4.758 3.960 0.006 0.000 0.301 48 G HA3 0.794 4.758 3.960 0.006 0.000 0.301 48 G C -0.777 173.697 174.900 -0.710 0.000 1.347 48 G CA -0.436 43.859 45.100 -1.343 0.000 0.971 48 G HN 1.111 nan 8.290 nan 0.000 0.488 49 G N -0.055 108.445 108.800 -0.500 0.000 2.726 49 G HA2 0.421 4.385 3.960 0.006 0.000 0.198 49 G HA3 0.421 4.385 3.960 0.006 0.000 0.198 49 G C -0.816 173.978 174.900 -0.178 0.000 1.195 49 G CA -0.732 44.209 45.100 -0.264 0.000 0.951 49 G HN 0.596 nan 8.290 nan 0.000 0.532 50 I N 2.298 122.802 120.570 -0.109 0.000 2.742 50 I HA 0.290 4.463 4.170 0.006 0.000 0.287 50 I C 1.712 177.793 176.117 -0.059 0.000 1.186 50 I CA 2.123 63.383 61.300 -0.068 0.000 1.417 50 I CB -0.180 37.791 38.000 -0.048 0.000 1.377 50 I HN 1.502 nan 8.210 nan 0.000 0.556 51 G N 4.180 112.958 108.800 -0.037 0.000 2.217 51 G HA2 -0.038 3.925 3.960 0.006 0.000 0.246 51 G HA3 -0.038 3.925 3.960 0.006 0.000 0.246 51 G C 0.605 175.504 174.900 -0.001 0.000 0.990 51 G CA 0.067 45.157 45.100 -0.016 0.000 0.627 51 G HN 1.638 nan 8.290 nan 0.000 0.522 52 G N -1.408 107.373 108.800 -0.031 0.000 2.352 52 G HA2 0.367 4.331 3.960 0.006 0.000 0.324 52 G HA3 0.367 4.331 3.960 0.006 0.000 0.324 52 G C -0.421 174.437 174.900 -0.070 0.000 1.249 52 G CA -0.239 44.883 45.100 0.035 0.000 1.053 52 G HN 1.066 nan 8.290 nan 0.000 0.492 53 F N 0.614 120.567 119.950 0.005 0.000 2.432 53 F HA 0.798 5.329 4.527 0.007 0.000 0.329 53 F C 1.081 176.885 175.800 0.006 0.000 1.076 53 F CA -0.325 57.678 58.000 0.006 0.000 1.018 53 F CB 1.790 40.795 39.000 0.008 0.000 1.201 53 F HN 0.624 nan 8.300 nan 0.000 0.489 54 I N -0.631 120.051 120.570 0.186 0.000 2.730 54 I HA 0.532 4.705 4.170 0.006 0.000 0.298 54 I C -1.254 174.933 176.117 0.116 0.000 1.089 54 I CA -1.105 60.262 61.300 0.111 0.000 1.041 54 I CB 2.187 40.218 38.000 0.051 0.000 1.235 54 I HN 0.468 nan 8.210 nan 0.000 0.423 55 K N 4.528 124.976 120.400 0.081 0.000 2.172 55 K HA 0.706 5.030 4.320 0.006 0.000 0.276 55 K C -0.864 175.763 176.600 0.044 0.000 1.013 55 K CA -0.569 55.761 56.287 0.070 0.000 0.913 55 K CB 1.625 34.159 32.500 0.057 0.000 1.055 55 K HN 0.702 nan 8.250 nan 0.000 0.461 56 V N 0.601 120.544 119.914 0.048 0.000 3.130 56 V HA 0.624 4.747 4.120 0.006 0.000 0.310 56 V C -1.101 175.003 176.094 0.018 0.000 1.158 56 V CA -1.258 61.055 62.300 0.022 0.000 1.029 56 V CB 1.828 33.674 31.823 0.038 0.000 1.057 56 V HN 0.786 nan 8.190 nan 0.000 0.436 57 R N 1.572 122.049 120.500 -0.038 0.000 2.346 57 R HA 0.492 4.835 4.340 0.006 0.000 0.311 57 R C -0.711 175.605 176.300 0.026 0.000 0.983 57 R CA -0.471 55.575 56.100 -0.090 0.000 0.880 57 R CB 1.841 31.819 30.300 -0.537 0.000 1.100 57 R HN 0.890 nan 8.270 nan 0.000 0.453 58 Q N 3.454 123.286 119.800 0.054 0.000 2.340 58 Q HA 0.211 4.554 4.340 0.006 0.000 0.259 58 Q C -1.468 174.538 176.000 0.009 0.000 0.964 58 Q CA -0.450 55.400 55.803 0.078 0.000 0.900 58 Q CB 0.731 29.517 28.738 0.079 0.000 1.228 58 Q HN 0.504 nan 8.270 nan 0.000 0.449 59 Y N 2.292 122.664 120.300 0.120 0.000 2.352 59 Y HA 0.326 4.880 4.550 0.006 0.000 0.339 59 Y C -0.070 175.877 175.900 0.079 0.000 0.992 59 Y CA -0.723 57.450 58.100 0.121 0.000 1.100 59 Y CB 1.474 39.989 38.460 0.091 0.000 1.192 59 Y HN 0.574 nan 8.280 nan 0.000 0.458 60 D N 1.862 122.381 120.400 0.199 0.000 2.326 60 D HA 0.193 4.836 4.640 0.006 0.000 0.251 60 D C -0.427 175.942 176.300 0.115 0.000 1.023 60 D CA -0.417 53.659 54.000 0.127 0.000 0.966 60 D CB 1.180 42.029 40.800 0.081 0.000 1.156 60 D HN 0.575 nan 8.370 nan 0.000 0.494 61 Q N -0.158 119.691 119.800 0.080 0.000 2.452 61 Q HA -0.171 4.172 4.340 0.006 0.000 0.318 61 Q C -0.508 175.530 176.000 0.063 0.000 1.386 61 Q CA 0.398 56.239 55.803 0.063 0.000 0.872 61 Q CB -0.997 27.774 28.738 0.056 0.000 1.151 61 Q HN 0.349 nan 8.270 nan 0.000 0.417 62 I N 1.239 121.847 120.570 0.062 0.000 2.353 62 I HA 0.292 4.465 4.170 0.006 0.000 0.293 62 I C 0.773 176.906 176.117 0.026 0.000 0.992 62 I CA -0.602 60.723 61.300 0.042 0.000 1.268 62 I CB 1.231 39.253 38.000 0.036 0.000 1.387 62 I HN 0.215 nan 8.210 nan 0.000 0.478 63 L N 7.112 128.345 121.223 0.015 0.000 2.331 63 L HA 0.497 4.840 4.340 0.006 0.000 0.278 63 L C -0.089 176.784 176.870 0.006 0.000 1.106 63 L CA -0.051 54.797 54.840 0.012 0.000 0.824 63 L CB 0.695 42.760 42.059 0.010 0.000 1.142 63 L HN 0.395 nan 8.230 nan 0.000 0.443 64 I N 2.240 122.817 120.570 0.012 0.000 2.913 64 I HA 0.340 4.514 4.170 0.006 0.000 0.302 64 I C -0.865 175.264 176.117 0.020 0.000 1.246 64 I CA -0.673 60.633 61.300 0.010 0.000 1.010 64 I CB 2.856 40.862 38.000 0.010 0.000 1.259 64 I HN 0.584 nan 8.210 nan 0.000 0.434 65 E N 5.205 125.417 120.200 0.020 0.000 2.191 65 E HA 0.581 4.934 4.350 0.006 0.000 0.263 65 E C -1.300 175.324 176.600 0.040 0.000 0.881 65 E CA -0.531 55.889 56.400 0.033 0.000 0.757 65 E CB 2.840 32.553 29.700 0.022 0.000 1.147 65 E HN 0.372 nan 8.360 nan 0.000 0.414 66 I N 2.234 122.844 120.570 0.066 0.000 2.382 66 I HA 0.171 4.344 4.170 0.006 0.000 0.285 66 I C -0.082 176.096 176.117 0.102 0.000 1.007 66 I CA -0.771 60.564 61.300 0.058 0.000 1.142 66 I CB 1.305 39.324 38.000 0.032 0.000 1.289 66 I HN 0.726 nan 8.210 nan 0.000 0.453 67 C N 5.256 124.606 119.300 0.084 0.000 4.235 67 C HA -0.161 4.302 4.460 0.006 0.000 0.301 67 C C 1.628 176.733 174.990 0.192 0.000 1.409 67 C CA 0.703 59.790 59.018 0.116 0.000 2.024 67 C CB -2.504 25.295 27.740 0.100 0.000 1.286 67 C HN 1.314 nan 8.230 nan 0.000 0.746 68 G N -1.227 107.637 108.800 0.107 0.000 2.179 68 G HA2 -0.257 3.706 3.960 0.006 0.000 0.260 68 G HA3 -0.257 3.706 3.960 0.006 0.000 0.260 68 G C -0.317 174.557 174.900 -0.044 0.000 0.977 68 G CA 0.716 45.832 45.100 0.027 0.000 0.641 68 G HN 0.886 nan 8.290 nan 0.000 0.533 69 H N 0.980 120.051 119.070 0.002 0.000 2.556 69 H HA 0.548 5.104 4.556 0.001 0.000 0.310 69 H C 0.452 175.781 175.328 0.002 0.000 1.057 69 H CA -0.275 55.775 56.048 0.002 0.000 1.264 69 H CB 0.899 30.662 29.762 0.003 0.000 1.404 69 H HN 0.232 nan 8.280 nan 0.000 0.462 70 K N 2.216 122.656 120.400 0.066 0.000 2.249 70 K HA 0.684 5.008 4.320 0.006 0.000 0.280 70 K C -0.465 176.168 176.600 0.055 0.000 1.033 70 K CA -0.457 55.858 56.287 0.045 0.000 0.946 70 K CB 1.184 33.694 32.500 0.016 0.000 1.005 70 K HN 0.664 nan 8.250 nan 0.000 0.469 71 A N 2.970 125.815 122.820 0.043 0.000 2.609 71 A HA 0.679 5.002 4.320 0.006 0.000 0.291 71 A C -1.671 175.930 177.584 0.029 0.000 1.096 71 A CA -0.767 51.293 52.037 0.038 0.000 0.684 71 A CB 1.238 20.262 19.000 0.040 0.000 1.282 71 A HN 0.744 nan 8.150 nan 0.000 0.412 72 I N 0.131 120.718 120.570 0.028 0.000 2.647 72 I HA 0.795 4.968 4.170 0.006 0.000 0.295 72 I C 0.050 176.185 176.117 0.031 0.000 1.078 72 I CA 0.139 61.456 61.300 0.028 0.000 1.048 72 I CB 2.208 40.224 38.000 0.027 0.000 1.239 72 I HN 1.328 nan 8.210 nan 0.000 0.421 73 G N 3.426 112.248 108.800 0.036 0.000 2.342 73 G HA2 0.237 4.200 3.960 0.006 0.000 0.297 73 G HA3 0.237 4.200 3.960 0.006 0.000 0.297 73 G C -1.383 173.550 174.900 0.054 0.000 1.313 73 G CA -0.606 44.518 45.100 0.040 0.000 0.830 73 G HN 0.476 nan 8.290 nan 0.000 0.506 74 T N 0.199 114.788 114.554 0.058 0.000 2.884 74 T HA 0.507 4.860 4.350 0.006 0.000 0.298 74 T C -0.135 174.612 174.700 0.079 0.000 0.998 74 T CA 0.073 62.221 62.100 0.079 0.000 1.124 74 T CB 1.243 70.153 68.868 0.071 0.000 0.931 74 T HN 0.616 nan 8.240 nan 0.000 0.531 75 V N 4.984 124.965 119.914 0.111 0.000 2.531 75 V HA 0.430 4.554 4.120 0.006 0.000 0.301 75 V C -0.221 175.959 176.094 0.144 0.000 1.034 75 V CA -0.890 61.466 62.300 0.093 0.000 0.865 75 V CB 1.666 33.520 31.823 0.053 0.000 0.995 75 V HN 0.706 nan 8.190 nan 0.000 0.424 76 L N 4.856 126.140 121.223 0.101 0.000 2.325 76 L HA 0.732 5.075 4.340 0.006 0.000 0.279 76 L C -0.656 176.264 176.870 0.082 0.000 1.054 76 L CA -0.804 54.100 54.840 0.108 0.000 0.804 76 L CB 1.796 43.896 42.059 0.069 0.000 1.200 76 L HN 0.332 nan 8.230 nan 0.000 0.436 77 V N 1.529 121.497 119.914 0.090 0.000 2.531 77 V HA 0.930 5.053 4.120 0.006 0.000 0.301 77 V C 0.253 176.347 176.094 -0.000 0.000 1.034 77 V CA -0.267 62.053 62.300 0.033 0.000 0.865 77 V CB 1.431 33.272 31.823 0.031 0.000 0.995 77 V HN 1.013 nan 8.190 nan 0.000 0.424 78 G N 4.634 113.427 108.800 -0.012 0.000 2.428 78 G HA2 0.477 4.440 3.960 0.006 0.000 0.304 78 G HA3 0.477 4.440 3.960 0.006 0.000 0.304 78 G C -3.076 171.816 174.900 -0.013 0.000 1.303 78 G CA -0.522 44.568 45.100 -0.017 0.000 0.825 78 G HN 0.394 nan 8.290 nan 0.000 0.484 79 P HA 0.155 nan 4.420 nan 0.000 0.238 79 P C 0.323 177.621 177.300 -0.004 0.000 1.714 79 P CA 0.358 63.455 63.100 -0.006 0.000 0.908 79 P CB -0.311 31.389 31.700 -0.001 0.000 1.893 80 T N 1.127 115.677 114.554 -0.006 0.000 2.897 80 T HA 0.247 4.600 4.350 0.006 0.000 0.294 80 T C -1.404 173.290 174.700 -0.009 0.000 1.004 80 T CA -1.684 60.411 62.100 -0.008 0.000 1.106 80 T CB 0.624 69.487 68.868 -0.009 0.000 0.949 80 T HN -0.033 nan 8.240 nan 0.000 0.520 81 P HA 0.103 nan 4.420 nan 0.000 0.222 81 P C -0.121 177.174 177.300 -0.009 0.000 1.147 81 P CA 0.386 63.481 63.100 -0.009 0.000 0.790 81 P CB 0.243 31.937 31.700 -0.010 0.000 0.780 82 V N -1.210 118.698 119.914 -0.010 0.000 3.178 82 V HA 0.329 4.452 4.120 0.006 0.000 0.302 82 V C -1.485 174.604 176.094 -0.010 0.000 1.262 82 V CA -1.141 61.153 62.300 -0.009 0.000 1.030 82 V CB 2.280 34.098 31.823 -0.008 0.000 1.074 82 V HN -0.262 nan 8.190 nan 0.000 0.438 83 N N 4.074 122.769 118.700 -0.009 0.000 2.475 83 N HA 0.456 5.199 4.740 0.006 0.000 0.267 83 N C -0.781 174.724 175.510 -0.007 0.000 1.169 83 N CA 0.309 53.353 53.050 -0.009 0.000 0.947 83 N CB 0.967 39.449 38.487 -0.010 0.000 1.061 83 N HN 0.562 nan 8.380 nan 0.000 0.466 84 I N 3.155 123.721 120.570 -0.007 0.000 2.418 84 I HA 0.286 4.460 4.170 0.006 0.000 0.287 84 I C -0.312 175.803 176.117 -0.003 0.000 1.008 84 I CA -0.728 60.568 61.300 -0.006 0.000 1.104 84 I CB 1.722 39.717 38.000 -0.009 0.000 1.264 84 I HN 0.157 nan 8.210 nan 0.000 0.438 85 I N 5.550 126.118 120.570 -0.004 0.000 2.297 85 I HA 0.357 4.531 4.170 0.006 0.000 0.291 85 I C 0.861 176.976 176.117 -0.003 0.000 1.033 85 I CA 0.072 61.371 61.300 -0.002 0.000 1.253 85 I CB 0.642 38.640 38.000 -0.004 0.000 1.396 85 I HN 0.610 nan 8.210 nan 0.000 0.476 86 G N 5.722 114.522 108.800 0.000 0.000 2.557 86 G HA2 0.377 4.341 3.960 0.006 0.000 0.302 86 G HA3 0.377 4.341 3.960 0.006 0.000 0.302 86 G C 0.922 175.822 174.900 0.001 0.000 1.311 86 G CA -0.535 44.565 45.100 -0.000 0.000 1.030 86 G HN 0.574 nan 8.290 nan 0.000 0.509 87 R N 0.160 120.660 120.500 0.001 0.000 2.139 87 R HA -0.163 4.181 4.340 0.006 0.000 0.243 87 R C 2.402 178.705 176.300 0.005 0.000 1.145 87 R CA 1.583 57.684 56.100 0.001 0.000 0.976 87 R CB -0.230 30.071 30.300 0.002 0.000 0.866 87 R HN 0.720 nan 8.270 nan 0.000 0.449 88 N N 1.212 119.918 118.700 0.010 0.000 2.272 88 N HA -0.198 4.545 4.740 0.006 0.000 0.185 88 N C 1.506 177.024 175.510 0.014 0.000 1.014 88 N CA 1.496 54.554 53.050 0.014 0.000 0.870 88 N CB -0.204 38.295 38.487 0.020 0.000 0.975 88 N HN 0.318 nan 8.380 nan 0.000 0.433 89 L N -0.299 120.930 121.223 0.011 0.000 2.470 89 L HA 0.228 4.571 4.340 0.006 0.000 0.219 89 L C 2.421 179.292 176.870 0.001 0.000 1.071 89 L CA -0.040 54.807 54.840 0.010 0.000 0.850 89 L CB -0.091 41.975 42.059 0.012 0.000 1.040 89 L HN -0.021 nan 8.230 nan 0.000 0.475 90 L N 0.231 121.451 121.223 -0.005 0.000 2.079 90 L HA -0.199 4.144 4.340 0.006 0.000 0.210 90 L C 2.828 179.687 176.870 -0.018 0.000 1.081 90 L CA 2.006 56.835 54.840 -0.017 0.000 0.752 90 L CB -1.001 41.048 42.059 -0.016 0.000 0.896 90 L HN 0.458 nan 8.230 nan 0.000 0.433 91 T N -3.602 110.948 114.554 -0.007 0.000 2.788 91 T HA -0.203 4.151 4.350 0.006 0.000 0.268 91 T C 1.836 176.535 174.700 -0.001 0.000 1.044 91 T CA 0.783 62.880 62.100 -0.005 0.000 1.139 91 T CB -0.253 68.616 68.868 0.002 0.000 0.867 91 T HN 0.231 nan 8.240 nan 0.000 0.454 92 Q N 1.516 121.320 119.800 0.006 0.000 2.226 92 Q HA 0.059 4.403 4.340 0.006 0.000 0.204 92 Q C 2.407 178.422 176.000 0.025 0.000 0.975 92 Q CA 1.197 57.011 55.803 0.018 0.000 0.866 92 Q CB -0.570 28.182 28.738 0.024 0.000 0.915 92 Q HN 0.913 nan 8.270 nan 0.000 0.440 93 I N -4.158 116.411 120.570 -0.000 0.000 3.875 93 I HA 0.368 4.542 4.170 0.006 0.000 0.329 93 I C 0.812 176.885 176.117 -0.073 0.000 1.295 93 I CA 0.505 61.787 61.300 -0.030 0.000 1.129 93 I CB -0.193 37.736 38.000 -0.119 0.000 1.008 93 I HN 0.112 nan 8.210 nan 0.000 0.413 94 G N 1.636 110.416 108.800 -0.034 0.000 2.176 94 G HA2 -0.314 3.649 3.960 0.006 0.000 0.252 94 G HA3 -0.314 3.649 3.960 0.006 0.000 0.252 94 G C 0.234 175.103 174.900 -0.052 0.000 1.024 94 G CA 0.138 45.219 45.100 -0.031 0.000 0.755 94 G HN 0.621 nan 8.290 nan 0.000 0.507 95 C N 1.915 121.179 119.300 -0.060 0.000 2.585 95 C HA 0.800 5.264 4.460 0.006 0.000 0.406 95 C C 1.159 176.129 174.990 -0.033 0.000 1.312 95 C CA 0.801 59.785 59.018 -0.057 0.000 1.924 95 C CB -0.366 27.338 27.740 -0.059 0.000 2.578 95 C HN 1.132 nan 8.230 nan 0.000 0.580 96 T N 4.516 119.054 114.554 -0.028 0.000 2.883 96 T HA 0.595 4.948 4.350 0.006 0.000 0.296 96 T C -0.897 173.799 174.700 -0.005 0.000 1.117 96 T CA -0.818 61.271 62.100 -0.017 0.000 1.006 96 T CB 0.994 69.847 68.868 -0.024 0.000 1.191 96 T HN 0.612 nan 8.240 nan 0.000 0.508 97 L N 1.944 123.173 121.223 0.011 0.000 2.289 97 L HA 0.578 4.922 4.340 0.006 0.000 0.285 97 L C -0.532 176.362 176.870 0.040 0.000 1.049 97 L CA -0.761 54.109 54.840 0.050 0.000 0.804 97 L CB 1.075 43.191 42.059 0.096 0.000 1.195 97 L HN 0.731 nan 8.230 nan 0.000 0.428 98 N N 3.431 122.169 118.700 0.065 0.000 2.249 98 N HA 0.775 5.518 4.740 0.006 0.000 0.296 98 N C -1.146 174.437 175.510 0.123 0.000 1.051 98 N CA -0.465 52.584 53.050 -0.002 0.000 0.815 98 N CB 2.157 40.629 38.487 -0.026 0.000 1.487 98 N HN 0.419 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.929 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.531 4.527 0.006 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574