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 1k2c_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADN TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PSNIIGRNLL TQIGATLNF 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 0.857 120.669 119.800 0.020 0.000 2.331 2 Q HA 0.593 4.933 4.340 0.001 0.000 0.257 2 Q C -0.891 175.127 176.000 0.030 0.000 0.957 2 Q CA -0.506 55.310 55.803 0.021 0.000 0.923 2 Q CB 0.486 29.240 28.738 0.027 0.000 1.212 2 Q HN 0.333 nan 8.270 nan 0.000 0.443 3 I N 4.214 124.797 120.570 0.022 0.000 2.355 3 I HA 0.252 4.422 4.170 0.001 0.000 0.288 3 I C 0.561 176.691 176.117 0.021 0.000 0.999 3 I CA -0.728 60.588 61.300 0.027 0.000 1.163 3 I CB 1.643 39.651 38.000 0.013 0.000 1.316 3 I HN 0.658 nan 8.210 nan 0.000 0.454 4 T N 3.568 118.151 114.554 0.048 0.000 2.816 4 T HA 0.343 4.694 4.350 0.001 0.000 0.282 4 T C 0.327 174.989 174.700 -0.063 0.000 0.993 4 T CA -0.577 61.534 62.100 0.019 0.000 0.994 4 T CB 1.374 70.348 68.868 0.178 0.000 1.025 4 T HN 0.278 nan 8.240 nan 0.000 0.529 5 L N 0.173 121.236 121.223 -0.268 0.000 3.017 5 L HA 0.392 4.733 4.340 0.001 0.000 0.255 5 L C 0.862 177.549 176.870 -0.306 0.000 1.247 5 L CA -0.786 53.898 54.840 -0.261 0.000 1.038 5 L CB -1.258 40.649 42.059 -0.254 0.000 1.380 5 L HN 0.778 nan 8.230 nan 0.000 0.548 6 W N 0.734 122.033 121.300 -0.002 0.000 2.465 6 W HA -0.019 4.642 4.660 0.002 0.000 0.268 6 W C 0.945 177.462 176.519 -0.004 0.000 1.242 6 W CA 0.260 57.602 57.345 -0.004 0.000 1.248 6 W CB 0.127 29.585 29.460 -0.002 0.000 1.118 6 W HN 0.001 nan 8.180 nan 0.000 0.587 7 K N -0.509 119.984 120.400 0.155 0.000 2.443 7 K HA 0.408 4.729 4.320 0.001 0.000 0.251 7 K C -0.246 176.377 176.600 0.038 0.000 0.972 7 K CA -1.112 55.231 56.287 0.094 0.000 0.833 7 K CB 1.750 34.309 32.500 0.099 0.000 1.317 7 K HN -0.338 nan 8.250 nan 0.000 0.441 8 R N 2.083 122.597 120.500 0.024 0.000 2.585 8 R HA 0.038 4.378 4.340 0.001 0.000 0.275 8 R C -1.975 174.330 176.300 0.008 0.000 1.018 8 R CA -1.047 55.056 56.100 0.006 0.000 1.072 8 R CB -0.051 30.252 30.300 0.005 0.000 0.953 8 R HN 0.303 nan 8.270 nan 0.000 0.419 9 P HA 0.049 nan 4.420 nan 0.000 0.244 9 P C -0.854 176.449 177.300 0.004 0.000 1.769 9 P CA 0.232 63.332 63.100 0.001 0.000 1.102 9 P CB 0.132 31.826 31.700 -0.010 0.000 1.937 10 L N 3.381 124.610 121.223 0.010 0.000 2.289 10 L HA 0.491 4.831 4.340 0.001 0.000 0.285 10 L C 0.791 177.669 176.870 0.014 0.000 1.049 10 L CA -0.845 54.002 54.840 0.010 0.000 0.804 10 L CB 1.697 43.762 42.059 0.011 0.000 1.195 10 L HN 0.124 nan 8.230 nan 0.000 0.428 11 V N -0.833 119.089 119.914 0.013 0.000 3.074 11 V HA 0.663 4.784 4.120 0.001 0.000 0.314 11 V C -0.128 175.976 176.094 0.017 0.000 1.117 11 V CA -0.677 61.634 62.300 0.019 0.000 1.014 11 V CB 1.889 33.725 31.823 0.022 0.000 1.057 11 V HN 0.645 nan 8.190 nan 0.000 0.438 12 T N 4.011 118.577 114.554 0.020 0.000 2.806 12 T HA 0.725 5.076 4.350 0.001 0.000 0.290 12 T C -0.014 174.696 174.700 0.017 0.000 0.966 12 T CA -0.014 62.095 62.100 0.015 0.000 1.060 12 T CB 0.668 69.544 68.868 0.013 0.000 0.927 12 T HN 0.947 nan 8.240 nan 0.000 0.485 13 I N -0.096 120.481 120.570 0.011 0.000 3.067 13 I HA 0.932 5.103 4.170 0.001 0.000 0.312 13 I C -0.804 175.315 176.117 0.002 0.000 1.073 13 I CA -1.625 59.682 61.300 0.011 0.000 1.016 13 I CB 2.204 40.209 38.000 0.008 0.000 1.227 13 I HN 0.441 nan 8.210 nan 0.000 0.456 14 K N 4.007 124.407 120.400 0.000 0.000 2.471 14 K HA 0.737 5.058 4.320 0.001 0.000 0.252 14 K C -1.898 174.694 176.600 -0.013 0.000 0.938 14 K CA -0.494 55.788 56.287 -0.007 0.000 0.796 14 K CB 1.959 34.455 32.500 -0.006 0.000 1.161 14 K HN 0.892 nan 8.250 nan 0.000 0.425 15 I N 2.818 123.374 120.570 -0.024 0.000 2.607 15 I HA 0.513 4.684 4.170 0.001 0.000 0.290 15 I C 0.356 176.443 176.117 -0.050 0.000 1.129 15 I CA 0.053 61.331 61.300 -0.038 0.000 1.042 15 I CB 1.837 39.809 38.000 -0.047 0.000 1.242 15 I HN 0.986 nan 8.210 nan 0.000 0.421 16 G N 4.381 113.150 108.800 -0.053 0.000 2.166 16 G HA2 -0.200 3.760 3.960 0.001 0.000 0.260 16 G HA3 -0.200 3.760 3.960 0.001 0.000 0.260 16 G C 1.057 175.936 174.900 -0.036 0.000 0.986 16 G CA 0.476 45.543 45.100 -0.055 0.000 0.683 16 G HN 2.053 nan 8.290 nan 0.000 0.527 17 G N -1.547 107.236 108.800 -0.027 0.000 2.175 17 G HA2 -0.207 3.753 3.960 0.001 0.000 0.244 17 G HA3 -0.207 3.753 3.960 0.001 0.000 0.244 17 G C 0.140 175.029 174.900 -0.019 0.000 0.982 17 G CA 1.271 46.359 45.100 -0.019 0.000 0.641 17 G HN 1.492 nan 8.290 nan 0.000 0.527 18 Q N 0.180 119.966 119.800 -0.023 0.000 2.293 18 Q HA 0.663 5.004 4.340 0.001 0.000 0.261 18 Q C -0.257 175.732 176.000 -0.018 0.000 0.960 18 Q CA -1.008 54.782 55.803 -0.021 0.000 0.882 18 Q CB 0.870 29.591 28.738 -0.028 0.000 1.275 18 Q HN 0.146 nan 8.270 nan 0.000 0.445 19 L N 3.629 124.844 121.223 -0.013 0.000 2.417 19 L HA 0.380 4.721 4.340 0.001 0.000 0.268 19 L C -0.038 176.826 176.870 -0.010 0.000 1.158 19 L CA 0.797 55.631 54.840 -0.009 0.000 0.819 19 L CB 0.846 42.901 42.059 -0.006 0.000 1.112 19 L HN 0.651 nan 8.230 nan 0.000 0.458 20 K N 1.255 121.650 120.400 -0.008 0.000 2.499 20 K HA 0.474 4.795 4.320 0.001 0.000 0.277 20 K C -1.336 175.263 176.600 -0.003 0.000 1.025 20 K CA -0.906 55.377 56.287 -0.008 0.000 0.900 20 K CB 2.402 34.894 32.500 -0.013 0.000 1.494 20 K HN 0.495 nan 8.250 nan 0.000 0.442 21 E N 0.461 120.659 120.200 -0.002 0.000 2.222 21 E HA 0.668 5.019 4.350 0.001 0.000 0.267 21 E C -1.816 174.785 176.600 0.001 0.000 0.884 21 E CA -0.675 55.726 56.400 0.002 0.000 0.764 21 E CB 1.883 31.584 29.700 0.002 0.000 1.169 21 E HN 0.642 nan 8.360 nan 0.000 0.413 22 A N 3.401 126.223 122.820 0.003 0.000 2.587 22 A HA 0.557 4.877 4.320 0.001 0.000 0.293 22 A C -1.909 175.676 177.584 0.002 0.000 1.087 22 A CA -0.738 51.300 52.037 0.002 0.000 0.692 22 A CB 1.336 20.337 19.000 0.002 0.000 1.291 22 A HN 0.530 nan 8.150 nan 0.000 0.407 23 L N 1.194 122.417 121.223 -0.000 0.000 2.264 23 L HA 0.519 4.860 4.340 0.001 0.000 0.289 23 L C -0.652 176.216 176.870 -0.004 0.000 1.044 23 L CA -0.245 54.594 54.840 -0.002 0.000 0.807 23 L CB 0.763 42.819 42.059 -0.005 0.000 1.192 23 L HN 0.588 nan 8.230 nan 0.000 0.425 24 L N 4.903 126.123 121.223 -0.005 0.000 2.433 24 L HA 0.237 4.578 4.340 0.001 0.000 0.275 24 L C -0.366 176.498 176.870 -0.010 0.000 1.128 24 L CA 0.066 54.902 54.840 -0.008 0.000 0.875 24 L CB 0.218 42.270 42.059 -0.011 0.000 1.171 24 L HN 0.569 nan 8.230 nan 0.000 0.463 25 D N 1.978 122.373 120.400 -0.009 0.000 2.440 25 D HA 0.108 4.748 4.640 0.001 0.000 0.252 25 D C 1.130 177.425 176.300 -0.009 0.000 1.180 25 D CA -0.416 53.578 54.000 -0.010 0.000 0.894 25 D CB 1.565 42.359 40.800 -0.009 0.000 1.111 25 D HN 0.582 nan 8.370 nan 0.000 0.544 26 T N -0.052 114.496 114.554 -0.010 0.000 3.007 26 T HA 0.018 4.368 4.350 0.001 0.000 0.270 26 T C 1.561 176.258 174.700 -0.005 0.000 1.107 26 T CA 0.682 62.779 62.100 -0.005 0.000 1.118 26 T CB 0.044 68.911 68.868 -0.001 0.000 0.889 26 T HN 0.318 nan 8.240 nan 0.000 0.506 27 G N 0.431 109.225 108.800 -0.010 0.000 3.314 27 G HA2 0.565 4.526 3.960 0.001 0.000 0.238 27 G HA3 0.565 4.526 3.960 0.001 0.000 0.238 27 G C 0.214 175.109 174.900 -0.009 0.000 1.184 27 G CA -0.038 45.056 45.100 -0.011 0.000 0.806 27 G HN 0.813 nan 8.290 nan 0.000 0.536 28 A N -0.019 122.798 122.820 -0.004 0.000 2.343 28 A HA 0.582 4.903 4.320 0.001 0.000 0.316 28 A C 0.406 177.993 177.584 0.006 0.000 1.104 28 A CA -0.531 51.506 52.037 -0.000 0.000 0.768 28 A CB 1.281 20.281 19.000 0.000 0.000 1.213 28 A HN 0.012 nan 8.150 nan 0.000 0.456 29 D N 0.829 121.235 120.400 0.011 0.000 2.183 29 D HA -0.028 4.613 4.640 0.001 0.000 0.203 29 D C 0.330 176.642 176.300 0.019 0.000 0.969 29 D CA 1.384 55.393 54.000 0.015 0.000 0.842 29 D CB 0.243 41.056 40.800 0.021 0.000 0.957 29 D HN 0.594 nan 8.370 nan 0.000 0.484 30 N N -0.512 118.201 118.700 0.022 0.000 2.619 30 N HA 0.290 5.031 4.740 0.001 0.000 0.294 30 N C -0.639 174.886 175.510 0.024 0.000 1.279 30 N CA -0.284 52.783 53.050 0.027 0.000 0.867 30 N CB 1.284 39.792 38.487 0.036 0.000 1.329 30 N HN -0.268 nan 8.380 nan 0.000 0.557 31 T N 0.738 115.309 114.554 0.029 0.000 2.770 31 T HA 0.466 4.817 4.350 0.001 0.000 0.283 31 T C -0.280 174.438 174.700 0.030 0.000 0.988 31 T CA -0.481 61.635 62.100 0.025 0.000 0.957 31 T CB 0.742 69.625 68.868 0.026 0.000 0.930 31 T HN 0.124 nan 8.240 nan 0.000 0.443 32 V N 5.263 125.189 119.914 0.021 0.000 2.495 32 V HA 0.591 4.711 4.120 0.001 0.000 0.298 32 V C -0.470 175.631 176.094 0.011 0.000 1.031 32 V CA -0.961 61.352 62.300 0.021 0.000 0.871 32 V CB 1.696 33.529 31.823 0.018 0.000 0.988 32 V HN 0.708 nan 8.190 nan 0.000 0.432 33 I N 3.069 123.644 120.570 0.008 0.000 2.646 33 I HA 0.417 4.587 4.170 0.001 0.000 0.299 33 I C 0.435 176.544 176.117 -0.012 0.000 1.036 33 I CA -0.657 60.639 61.300 -0.006 0.000 1.074 33 I CB 2.211 40.202 38.000 -0.015 0.000 1.258 33 I HN 0.886 nan 8.210 nan 0.000 0.430 34 E N 4.595 124.784 120.200 -0.018 0.000 2.418 34 E HA 0.057 4.407 4.350 0.001 0.000 0.261 34 E C -0.502 176.079 176.600 -0.032 0.000 1.070 34 E CA -0.495 55.892 56.400 -0.022 0.000 0.931 34 E CB 0.754 30.442 29.700 -0.019 0.000 0.954 34 E HN 0.332 nan 8.360 nan 0.000 0.439 35 E N 2.178 122.356 120.200 -0.037 0.000 2.652 35 E HA -0.057 4.293 4.350 0.001 0.000 0.255 35 E C 0.110 176.678 176.600 -0.052 0.000 0.952 35 E CA 0.943 57.312 56.400 -0.051 0.000 0.947 35 E CB 0.110 29.778 29.700 -0.053 0.000 0.912 35 E HN 0.519 nan 8.360 nan 0.000 0.489 36 M N -0.641 118.919 119.600 -0.066 0.000 2.732 36 M HA 0.366 4.846 4.480 0.001 0.000 0.272 36 M C -1.073 175.178 176.300 -0.082 0.000 1.203 36 M CA -0.897 54.362 55.300 -0.068 0.000 0.841 36 M CB 1.670 34.226 32.600 -0.074 0.000 1.685 36 M HN -0.009 nan 8.290 nan 0.000 0.492 37 S N 2.441 118.101 115.700 -0.067 0.000 2.523 37 S HA 0.711 5.181 4.470 0.001 0.000 0.275 37 S C -0.776 173.757 174.600 -0.111 0.000 1.281 37 S CA -0.696 57.473 58.200 -0.052 0.000 1.050 37 S CB 0.844 64.032 63.200 -0.019 0.000 0.937 37 S HN 0.512 nan 8.310 nan 0.000 0.492 38 L N 4.627 125.756 121.223 -0.156 0.000 2.464 38 L HA 0.499 4.840 4.340 0.001 0.000 0.266 38 L C -2.413 174.385 176.870 -0.119 0.000 0.965 38 L CA -1.885 52.772 54.840 -0.304 0.000 0.833 38 L CB 2.191 43.754 42.059 -0.827 0.000 1.296 38 L HN 0.464 nan 8.230 nan 0.000 0.405 39 P HA 0.470 nan 4.420 nan 0.000 0.271 39 P C -0.143 177.261 177.300 0.174 0.000 1.216 39 P CA 0.310 63.455 63.100 0.074 0.000 0.771 39 P CB 1.379 33.101 31.700 0.037 0.000 0.864 40 G N 1.307 110.265 108.800 0.263 0.000 2.357 40 G HA2 0.010 3.970 3.960 0.001 0.000 0.643 40 G HA3 0.010 3.970 3.960 0.001 0.000 0.643 40 G C -1.221 173.878 174.900 0.332 0.000 1.358 40 G CA -0.983 44.297 45.100 0.300 0.000 0.986 40 G HN 0.568 nan 8.290 nan 0.000 0.620 41 R N 0.047 120.637 120.500 0.149 0.000 2.441 41 R HA 0.554 4.895 4.340 0.001 0.000 0.284 41 R C 0.008 176.238 176.300 -0.117 0.000 1.070 41 R CA -0.219 55.851 56.100 -0.050 0.000 1.047 41 R CB 0.657 30.901 30.300 -0.094 0.000 1.016 41 R HN 0.754 nan 8.270 nan 0.000 0.477 42 W N 1.453 122.568 121.300 -0.307 0.000 3.029 42 W HA 0.541 5.201 4.660 0.001 0.000 0.339 42 W C -1.160 175.190 176.519 -0.282 0.000 1.198 42 W CA -1.112 55.904 57.345 -0.548 0.000 1.148 42 W CB 0.592 29.392 29.460 -1.100 0.000 1.451 42 W HN 0.423 nan 8.180 nan 0.000 0.564 43 K N 0.663 121.091 120.400 0.046 0.000 2.375 43 K HA 0.658 4.979 4.320 0.001 0.000 0.249 43 K C -2.969 173.794 176.600 0.270 0.000 0.942 43 K CA -1.948 54.335 56.287 -0.006 0.000 0.806 43 K CB 2.331 34.799 32.500 -0.054 0.000 1.227 43 K HN -0.071 nan 8.250 nan 0.000 0.430 44 P HA 0.182 nan 4.420 nan 0.000 0.276 44 P C -1.205 176.163 177.300 0.115 0.000 1.243 44 P CA -0.357 62.892 63.100 0.249 0.000 0.768 44 P CB 0.675 32.484 31.700 0.182 0.000 0.856 45 K N 2.762 123.218 120.400 0.093 0.000 2.480 45 K HA 0.625 4.946 4.320 0.001 0.000 0.258 45 K C -0.509 176.118 176.600 0.044 0.000 0.990 45 K CA -0.687 55.633 56.287 0.054 0.000 0.857 45 K CB 2.099 34.633 32.500 0.056 0.000 1.384 45 K HN 0.439 nan 8.250 nan 0.000 0.446 46 M N 2.339 121.959 119.600 0.033 0.000 2.326 46 M HA 0.519 5.000 4.480 0.001 0.000 0.306 46 M C -0.403 175.971 176.300 0.123 0.000 1.054 46 M CA -0.861 54.468 55.300 0.049 0.000 0.922 46 M CB 1.823 34.392 32.600 -0.052 0.000 1.632 46 M HN 0.599 nan 8.290 nan 0.000 0.436 47 I N -0.774 119.917 120.570 0.202 0.000 3.002 47 I HA 1.068 5.238 4.170 0.001 0.000 0.310 47 I C -0.350 175.953 176.117 0.309 0.000 1.087 47 I CA -0.800 60.638 61.300 0.230 0.000 1.017 47 I CB 2.391 40.460 38.000 0.115 0.000 1.226 47 I HN 0.645 nan 8.210 nan 0.000 0.443 48 G N 0.832 109.716 108.800 0.139 0.000 2.533 48 G HA2 0.791 4.751 3.960 0.001 0.000 0.304 48 G HA3 0.791 4.751 3.960 0.001 0.000 0.304 48 G C -0.919 173.877 174.900 -0.173 0.000 1.263 48 G CA -0.556 44.413 45.100 -0.219 0.000 0.964 48 G HN 1.101 nan 8.290 nan 0.000 0.479 49 G N -0.786 107.880 108.800 -0.223 0.000 3.058 49 G HA2 0.432 4.393 3.960 0.001 0.000 0.282 49 G HA3 0.432 4.393 3.960 0.001 0.000 0.282 49 G C 0.423 175.232 174.900 -0.152 0.000 1.248 49 G CA -0.374 44.644 45.100 -0.138 0.000 0.822 49 G HN 0.528 nan 8.290 nan 0.000 0.579 50 I N 0.865 121.375 120.570 -0.100 0.000 2.335 50 I HA 0.037 4.208 4.170 0.001 0.000 0.251 50 I C 2.420 178.482 176.117 -0.093 0.000 1.129 50 I CA 2.279 63.527 61.300 -0.087 0.000 1.402 50 I CB -0.082 37.883 38.000 -0.059 0.000 1.069 50 I HN 0.497 nan 8.210 nan 0.000 0.424 51 G N -1.344 107.401 108.800 -0.092 0.000 3.020 51 G HA2 0.542 4.502 3.960 0.001 0.000 0.217 51 G HA3 0.542 4.502 3.960 0.001 0.000 0.217 51 G C 0.621 175.462 174.900 -0.098 0.000 1.144 51 G CA 0.463 45.516 45.100 -0.077 0.000 0.760 51 G HN 0.732 nan 8.290 nan 0.000 0.548 52 G N -0.876 107.821 108.800 -0.173 0.000 2.339 52 G HA2 0.265 4.226 3.960 0.001 0.000 0.275 52 G HA3 0.265 4.226 3.960 0.001 0.000 0.275 52 G C -1.440 173.272 174.900 -0.313 0.000 1.323 52 G CA -1.156 43.806 45.100 -0.230 0.000 0.927 52 G HN 0.092 nan 8.290 nan 0.000 0.486 53 F N 0.757 120.708 119.950 0.001 0.000 2.425 53 F HA 0.783 5.310 4.527 0.000 0.000 0.331 53 F C 0.971 176.772 175.800 0.002 0.000 1.085 53 F CA -0.500 57.501 58.000 0.002 0.000 1.028 53 F CB 1.857 40.860 39.000 0.004 0.000 1.177 53 F HN 0.587 nan 8.300 nan 0.000 0.487 54 I N -0.820 119.881 120.570 0.219 0.000 2.769 54 I HA 0.554 4.725 4.170 0.001 0.000 0.298 54 I C -1.447 174.730 176.117 0.099 0.000 1.128 54 I CA -1.162 60.209 61.300 0.117 0.000 1.031 54 I CB 2.255 40.292 38.000 0.062 0.000 1.235 54 I HN 0.437 nan 8.210 nan 0.000 0.423 55 K N 4.236 124.671 120.400 0.058 0.000 2.249 55 K HA 0.630 4.951 4.320 0.001 0.000 0.280 55 K C -0.469 176.142 176.600 0.018 0.000 1.033 55 K CA -0.597 55.713 56.287 0.038 0.000 0.946 55 K CB 1.820 34.335 32.500 0.026 0.000 1.005 55 K HN 0.587 nan 8.250 nan 0.000 0.469 56 V N -0.414 119.511 119.914 0.019 0.000 3.167 56 V HA 0.587 4.708 4.120 0.001 0.000 0.310 56 V C -0.943 175.137 176.094 -0.023 0.000 1.207 56 V CA -1.435 60.860 62.300 -0.008 0.000 1.059 56 V CB 1.905 33.741 31.823 0.022 0.000 1.079 56 V HN 0.674 nan 8.190 nan 0.000 0.446 57 R N 1.041 121.489 120.500 -0.086 0.000 2.387 57 R HA 0.533 4.874 4.340 0.001 0.000 0.314 57 R C -0.684 175.616 176.300 0.000 0.000 0.958 57 R CA -0.424 55.601 56.100 -0.124 0.000 0.846 57 R CB 1.812 31.760 30.300 -0.587 0.000 1.147 57 R HN 0.858 nan 8.270 nan 0.000 0.447 58 Q N 3.137 122.972 119.800 0.058 0.000 2.303 58 Q HA 0.197 4.537 4.340 0.001 0.000 0.257 58 Q C -1.366 174.609 176.000 -0.042 0.000 0.941 58 Q CA -0.436 55.397 55.803 0.050 0.000 0.931 58 Q CB 0.767 29.541 28.738 0.060 0.000 1.215 58 Q HN 0.568 nan 8.270 nan 0.000 0.437 59 Y N 2.916 123.289 120.300 0.123 0.000 2.342 59 Y HA 0.228 4.779 4.550 0.001 0.000 0.338 59 Y C -0.154 175.793 175.900 0.078 0.000 0.965 59 Y CA -0.753 57.418 58.100 0.119 0.000 1.159 59 Y CB 1.254 39.770 38.460 0.092 0.000 1.157 59 Y HN 0.584 nan 8.280 nan 0.000 0.486 60 D N 2.425 122.932 120.400 0.179 0.000 2.313 60 D HA 0.039 4.680 4.640 0.001 0.000 0.247 60 D C 0.249 176.619 176.300 0.118 0.000 1.094 60 D CA -0.101 53.969 54.000 0.118 0.000 0.925 60 D CB 1.169 42.011 40.800 0.070 0.000 1.188 60 D HN 0.630 nan 8.370 nan 0.000 0.430 61 Q N 0.145 119.995 119.800 0.083 0.000 2.435 61 Q HA -0.197 4.144 4.340 0.001 0.000 0.286 61 Q C -0.685 175.357 176.000 0.069 0.000 1.229 61 Q CA 0.249 56.092 55.803 0.067 0.000 0.884 61 Q CB -0.563 28.208 28.738 0.055 0.000 1.245 61 Q HN 0.341 nan 8.270 nan 0.000 0.488 62 I N 1.254 121.869 120.570 0.076 0.000 2.474 62 I HA 0.157 4.328 4.170 0.001 0.000 0.287 62 I C 0.837 176.973 176.117 0.031 0.000 1.048 62 I CA -0.249 61.082 61.300 0.052 0.000 1.383 62 I CB 0.616 38.641 38.000 0.041 0.000 1.412 62 I HN 0.156 nan 8.210 nan 0.000 0.531 63 I N 7.123 127.704 120.570 0.018 0.000 2.428 63 I HA 0.363 4.534 4.170 0.001 0.000 0.289 63 I C 0.171 176.292 176.117 0.006 0.000 1.019 63 I CA 0.201 61.509 61.300 0.014 0.000 1.351 63 I CB 0.855 38.861 38.000 0.011 0.000 1.412 63 I HN 0.401 nan 8.210 nan 0.000 0.513 64 I N 5.329 125.906 120.570 0.011 0.000 2.775 64 I HA 0.359 4.529 4.170 0.001 0.000 0.295 64 I C -1.299 174.829 176.117 0.018 0.000 1.287 64 I CA -0.485 60.821 61.300 0.009 0.000 1.029 64 I CB 1.826 39.831 38.000 0.008 0.000 1.282 64 I HN 0.641 nan 8.210 nan 0.000 0.426 65 E N 7.534 127.744 120.200 0.016 0.000 2.151 65 E HA 0.561 4.911 4.350 0.001 0.000 0.275 65 E C -1.609 175.013 176.600 0.036 0.000 0.936 65 E CA -0.670 55.746 56.400 0.027 0.000 0.777 65 E CB 1.525 31.232 29.700 0.012 0.000 1.108 65 E HN 0.550 nan 8.360 nan 0.000 0.401 66 I N 4.044 124.652 120.570 0.063 0.000 2.411 66 I HA 0.341 4.511 4.170 0.001 0.000 0.284 66 I C 0.341 176.527 176.117 0.115 0.000 1.012 66 I CA -0.458 60.882 61.300 0.066 0.000 1.119 66 I CB 1.760 39.791 38.000 0.051 0.000 1.261 66 I HN 0.822 nan 8.210 nan 0.000 0.448 67 A N 4.775 127.649 122.820 0.090 0.000 2.799 67 A HA -0.115 4.206 4.320 0.001 0.000 0.287 67 A C 1.479 179.155 177.584 0.154 0.000 1.484 67 A CA 1.038 53.147 52.037 0.120 0.000 0.813 67 A CB -1.899 17.181 19.000 0.134 0.000 1.009 67 A HN 1.903 nan 8.150 nan 0.000 0.545 68 G N -2.854 105.985 108.800 0.065 0.000 2.159 68 G HA2 -0.202 3.759 3.960 0.001 0.000 0.256 68 G HA3 -0.202 3.759 3.960 0.001 0.000 0.256 68 G C -0.188 174.612 174.900 -0.167 0.000 0.977 68 G CA 0.973 46.043 45.100 -0.050 0.000 0.652 68 G HN 1.780 nan 8.290 nan 0.000 0.531 69 H N -0.415 118.657 119.070 0.003 0.000 2.505 69 H HA 0.645 5.202 4.556 0.001 0.000 0.338 69 H C 0.166 175.496 175.328 0.003 0.000 1.057 69 H CA -0.728 55.322 56.048 0.003 0.000 1.202 69 H CB 1.615 31.379 29.762 0.004 0.000 1.466 69 H HN 0.104 nan 8.280 nan 0.000 0.499 70 K N 2.029 122.482 120.400 0.089 0.000 2.322 70 K HA 0.650 4.971 4.320 0.001 0.000 0.283 70 K C -0.909 175.725 176.600 0.057 0.000 1.042 70 K CA -0.351 55.969 56.287 0.054 0.000 0.958 70 K CB 0.422 32.937 32.500 0.026 0.000 0.984 70 K HN 0.744 nan 8.250 nan 0.000 0.473 71 A N 4.485 127.331 122.820 0.043 0.000 2.469 71 A HA 0.810 5.131 4.320 0.001 0.000 0.299 71 A C -1.231 176.370 177.584 0.030 0.000 1.098 71 A CA -0.808 51.251 52.037 0.036 0.000 0.737 71 A CB 0.957 19.977 19.000 0.034 0.000 1.312 71 A HN 0.636 nan 8.150 nan 0.000 0.414 72 I N 1.211 121.799 120.570 0.029 0.000 2.529 72 I HA 0.623 4.794 4.170 0.001 0.000 0.284 72 I C 0.354 176.491 176.117 0.033 0.000 1.088 72 I CA -0.112 61.206 61.300 0.029 0.000 1.062 72 I CB 1.955 39.971 38.000 0.027 0.000 1.218 72 I HN 1.017 nan 8.210 nan 0.000 0.442 73 G N 3.364 112.188 108.800 0.040 0.000 2.435 73 G HA2 0.310 4.271 3.960 0.001 0.000 0.296 73 G HA3 0.310 4.271 3.960 0.001 0.000 0.296 73 G C -1.180 173.756 174.900 0.060 0.000 1.240 73 G CA -0.444 44.682 45.100 0.044 0.000 0.872 73 G HN 0.279 nan 8.290 nan 0.000 0.480 74 T N 0.359 114.950 114.554 0.061 0.000 2.884 74 T HA 0.521 4.871 4.350 0.001 0.000 0.298 74 T C -0.253 174.498 174.700 0.084 0.000 0.998 74 T CA 0.084 62.233 62.100 0.081 0.000 1.124 74 T CB 1.292 70.202 68.868 0.069 0.000 0.931 74 T HN 0.611 nan 8.240 nan 0.000 0.531 75 V N 4.584 124.570 119.914 0.121 0.000 2.638 75 V HA 0.464 4.585 4.120 0.001 0.000 0.306 75 V C -0.409 175.780 176.094 0.157 0.000 1.052 75 V CA -0.903 61.462 62.300 0.108 0.000 0.885 75 V CB 1.840 33.712 31.823 0.081 0.000 0.999 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 4.550 125.839 121.223 0.110 0.000 2.317 76 L HA 0.733 5.074 4.340 0.001 0.000 0.281 76 L C -0.765 176.157 176.870 0.087 0.000 1.024 76 L CA -0.843 54.062 54.840 0.109 0.000 0.810 76 L CB 2.030 44.131 42.059 0.070 0.000 1.240 76 L HN 0.347 nan 8.230 nan 0.000 0.427 77 V N 1.991 121.958 119.914 0.089 0.000 2.487 77 V HA 0.915 5.036 4.120 0.001 0.000 0.298 77 V C 0.284 176.366 176.094 -0.019 0.000 1.028 77 V CA -0.230 62.090 62.300 0.033 0.000 0.860 77 V CB 1.396 33.248 31.823 0.049 0.000 0.991 77 V HN 0.982 nan 8.190 nan 0.000 0.427 78 G N 4.964 113.750 108.800 -0.022 0.000 2.554 78 G HA2 0.526 4.486 3.960 0.001 0.000 0.306 78 G HA3 0.526 4.486 3.960 0.001 0.000 0.306 78 G C -3.181 171.705 174.900 -0.022 0.000 1.320 78 G CA -0.786 44.296 45.100 -0.031 0.000 0.800 78 G HN 0.396 nan 8.290 nan 0.000 0.481 79 P HA 0.202 nan 4.420 nan 0.000 0.238 79 P C 0.213 177.509 177.300 -0.005 0.000 1.714 79 P CA 0.159 63.253 63.100 -0.011 0.000 0.908 79 P CB 0.102 31.797 31.700 -0.007 0.000 1.893 80 T N 1.566 116.116 114.554 -0.006 0.000 2.897 80 T HA 0.224 4.575 4.350 0.001 0.000 0.294 80 T C -1.012 173.684 174.700 -0.007 0.000 1.004 80 T CA -1.809 60.288 62.100 -0.004 0.000 1.106 80 T CB 0.338 69.204 68.868 -0.003 0.000 0.949 80 T HN 0.097 nan 8.240 nan 0.000 0.520 81 P HA 0.147 nan 4.420 nan 0.000 0.233 81 P C -0.032 177.263 177.300 -0.007 0.000 1.167 81 P CA 0.223 63.318 63.100 -0.008 0.000 0.770 81 P CB 0.371 32.066 31.700 -0.009 0.000 0.837 82 S N -0.491 115.205 115.700 -0.007 0.000 2.537 82 S HA 0.329 4.799 4.470 0.001 0.000 0.271 82 S C -1.133 173.463 174.600 -0.006 0.000 1.148 82 S CA -0.777 57.419 58.200 -0.006 0.000 0.868 82 S CB 0.702 63.898 63.200 -0.007 0.000 1.115 82 S HN -0.188 nan 8.310 nan 0.000 0.461 83 N N 2.027 120.723 118.700 -0.005 0.000 2.497 83 N HA 0.452 5.192 4.740 0.001 0.000 0.271 83 N C -0.980 174.529 175.510 -0.002 0.000 1.142 83 N CA 0.193 53.241 53.050 -0.004 0.000 0.965 83 N CB 0.534 39.018 38.487 -0.006 0.000 1.077 83 N HN 0.556 nan 8.380 nan 0.000 0.462 84 I N 2.720 123.290 120.570 -0.000 0.000 2.533 84 I HA 0.277 4.448 4.170 0.001 0.000 0.290 84 I C -0.774 175.345 176.117 0.004 0.000 1.056 84 I CA -0.528 60.772 61.300 0.001 0.000 1.057 84 I CB 1.811 39.810 38.000 -0.000 0.000 1.240 84 I HN 0.271 nan 8.210 nan 0.000 0.423 85 I N 6.087 126.659 120.570 0.003 0.000 2.297 85 I HA 0.389 4.559 4.170 0.001 0.000 0.291 85 I C 0.908 177.027 176.117 0.004 0.000 1.033 85 I CA -0.125 61.178 61.300 0.005 0.000 1.253 85 I CB 0.231 38.233 38.000 0.003 0.000 1.396 85 I HN 0.616 nan 8.210 nan 0.000 0.476 86 G N 5.931 114.736 108.800 0.008 0.000 2.535 86 G HA2 0.295 4.255 3.960 0.001 0.000 0.282 86 G HA3 0.295 4.255 3.960 0.001 0.000 0.282 86 G C 0.952 175.855 174.900 0.006 0.000 1.350 86 G CA -0.441 44.663 45.100 0.007 0.000 1.039 86 G HN 0.566 nan 8.290 nan 0.000 0.509 87 R N -0.380 120.123 120.500 0.006 0.000 2.096 87 R HA -0.125 4.215 4.340 0.001 0.000 0.235 87 R C 2.448 178.753 176.300 0.007 0.000 1.127 87 R CA 1.576 57.679 56.100 0.005 0.000 0.968 87 R CB -0.442 29.861 30.300 0.005 0.000 0.861 87 R HN 0.815 nan 8.270 nan 0.000 0.440 88 N N 0.557 119.265 118.700 0.013 0.000 2.192 88 N HA -0.194 4.546 4.740 0.001 0.000 0.188 88 N C 1.584 177.103 175.510 0.015 0.000 1.013 88 N CA 1.185 54.244 53.050 0.016 0.000 0.863 88 N CB -0.179 38.322 38.487 0.023 0.000 0.990 88 N HN 0.198 nan 8.380 nan 0.000 0.430 89 L N -0.370 120.862 121.223 0.014 0.000 2.357 89 L HA 0.171 4.512 4.340 0.001 0.000 0.211 89 L C 2.212 179.085 176.870 0.003 0.000 1.075 89 L CA 0.060 54.907 54.840 0.013 0.000 0.830 89 L CB -0.188 41.881 42.059 0.016 0.000 0.996 89 L HN 0.184 nan 8.230 nan 0.000 0.467 90 L N 0.210 121.431 121.223 -0.002 0.000 2.079 90 L HA -0.201 4.139 4.340 0.001 0.000 0.210 90 L C 2.821 179.681 176.870 -0.017 0.000 1.081 90 L CA 2.009 56.840 54.840 -0.014 0.000 0.752 90 L CB -0.889 41.162 42.059 -0.013 0.000 0.896 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.428 111.121 114.554 -0.008 0.000 2.788 91 T HA -0.236 4.114 4.350 0.001 0.000 0.268 91 T C 1.766 176.463 174.700 -0.005 0.000 1.044 91 T CA 1.021 63.117 62.100 -0.007 0.000 1.139 91 T CB -0.350 68.517 68.868 -0.001 0.000 0.867 91 T HN 0.371 nan 8.240 nan 0.000 0.454 92 Q N 1.055 120.856 119.800 0.001 0.000 2.135 92 Q HA -0.006 4.335 4.340 0.001 0.000 0.204 92 Q C 2.396 178.400 176.000 0.008 0.000 0.981 92 Q CA 1.585 57.393 55.803 0.009 0.000 0.856 92 Q CB -0.496 28.253 28.738 0.017 0.000 0.902 92 Q HN 0.849 nan 8.270 nan 0.000 0.425 93 I N -3.904 116.660 120.570 -0.010 0.000 3.812 93 I HA 0.332 4.502 4.170 0.001 0.000 0.320 93 I C 0.764 176.836 176.117 -0.075 0.000 1.276 93 I CA 0.545 61.822 61.300 -0.038 0.000 1.164 93 I CB -0.099 37.849 38.000 -0.087 0.000 1.009 93 I HN 0.167 nan 8.210 nan 0.000 0.431 94 G N 1.825 110.599 108.800 -0.044 0.000 2.160 94 G HA2 -0.196 3.765 3.960 0.001 0.000 0.244 94 G HA3 -0.196 3.765 3.960 0.001 0.000 0.244 94 G C 0.281 175.147 174.900 -0.058 0.000 1.022 94 G CA 0.050 45.124 45.100 -0.044 0.000 0.741 94 G HN 0.939 nan 8.290 nan 0.000 0.508 95 A N 0.074 122.859 122.820 -0.059 0.000 2.363 95 A HA 0.896 5.216 4.320 0.001 0.000 0.270 95 A C 0.699 178.262 177.584 -0.036 0.000 1.121 95 A CA 0.912 52.916 52.037 -0.055 0.000 0.800 95 A CB 0.735 19.702 19.000 -0.054 0.000 1.052 95 A HN 1.896 nan 8.150 nan 0.000 0.493 96 T N 0.059 114.594 114.554 -0.033 0.000 2.900 96 T HA 0.606 4.957 4.350 0.001 0.000 0.303 96 T C -0.629 174.060 174.700 -0.018 0.000 1.142 96 T CA -0.646 61.438 62.100 -0.027 0.000 1.007 96 T CB 0.826 69.672 68.868 -0.037 0.000 1.156 96 T HN 0.470 nan 8.240 nan 0.000 0.490 97 L N 2.604 123.824 121.223 -0.005 0.000 2.305 97 L HA 0.510 4.851 4.340 0.001 0.000 0.281 97 L C -0.004 176.865 176.870 -0.002 0.000 1.085 97 L CA -0.645 54.215 54.840 0.032 0.000 0.813 97 L CB 0.681 42.791 42.059 0.086 0.000 1.157 97 L HN 0.705 nan 8.230 nan 0.000 0.436 98 N N 4.614 123.330 118.700 0.027 0.000 2.225 98 N HA 0.671 5.412 4.740 0.001 0.000 0.298 98 N C -1.203 174.353 175.510 0.075 0.000 1.076 98 N CA -0.317 52.697 53.050 -0.060 0.000 0.792 98 N CB 2.773 41.234 38.487 -0.044 0.000 1.498 98 N HN 0.408 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574