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 1nap_1_A DATA FIRST_RESID 21 DATA SEQUENCE AELRcLcIKT TSGIHPKNIQ SLEVIGKGTH cNQVEVIATL KDGRKIcLDP DATA SEQUENCE DAPRIKKIVQ KKLAGD 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.628 177.584 0.074 0.000 1.274 21 A CA 0.000 52.059 52.037 0.036 0.000 0.836 21 A CB 0.000 19.020 19.000 0.033 0.000 0.831 22 E N -0.704 119.554 120.200 0.097 0.000 2.228 22 E HA 0.203 4.546 4.350 -0.011 0.000 0.197 22 E C 0.440 177.159 176.600 0.198 0.000 0.909 22 E CA 0.396 56.904 56.400 0.180 0.000 0.911 22 E CB 0.055 29.809 29.700 0.090 0.000 0.887 22 E HN 0.927 nan 8.360 nan 0.000 0.481 23 L N 3.054 124.332 121.223 0.093 0.000 2.295 23 L HA 0.337 4.670 4.340 -0.011 0.000 0.288 23 L C -0.587 176.322 176.870 0.066 0.000 1.079 23 L CA -0.220 54.661 54.840 0.069 0.000 0.830 23 L CB 0.758 42.836 42.059 0.032 0.000 1.200 23 L HN 0.185 nan 8.230 nan 0.000 0.438 24 R N 3.692 124.241 120.500 0.082 0.000 2.782 24 R HA 0.436 4.770 4.340 -0.011 0.000 0.293 24 R C -0.802 175.524 176.300 0.042 0.000 1.333 24 R CA -0.509 55.622 56.100 0.051 0.000 1.479 24 R CB -0.910 29.413 30.300 0.037 0.000 1.306 24 R HN 0.573 nan 8.270 nan 0.000 0.654 25 c N 0.967 119.589 118.600 0.036 0.000 2.700 25 c HA 0.077 4.641 4.570 -0.011 0.000 0.397 25 c C 1.979 176.080 174.090 0.019 0.000 1.301 25 c CA -0.465 55.881 56.329 0.027 0.000 2.219 25 c CB 0.594 43.117 42.510 0.022 0.000 2.699 25 c HN 0.854 nan 8.230 nan 0.000 0.669 26 L N 0.912 122.145 121.223 0.015 0.000 2.316 26 L HA 0.170 4.503 4.340 -0.011 0.000 0.207 26 L C 0.945 177.821 176.870 0.009 0.000 1.070 26 L CA 0.885 55.732 54.840 0.010 0.000 0.820 26 L CB 0.004 42.068 42.059 0.008 0.000 0.992 26 L HN 0.732 nan 8.230 nan 0.000 0.466 27 c N 2.075 120.681 118.600 0.010 0.000 2.518 27 c HA 0.123 4.687 4.570 -0.011 0.000 0.456 27 c C 2.098 176.193 174.090 0.008 0.000 1.016 27 c CA -0.897 55.437 56.329 0.009 0.000 1.210 27 c CB -1.418 41.097 42.510 0.009 0.000 1.542 27 c HN 0.401 nan 8.230 nan 0.000 0.545 28 I N 1.513 122.088 120.570 0.008 0.000 2.133 28 I HA -0.037 4.126 4.170 -0.011 0.000 0.238 28 I C 1.377 177.498 176.117 0.006 0.000 1.074 28 I CA 1.629 62.934 61.300 0.007 0.000 1.342 28 I CB -0.472 37.532 38.000 0.006 0.000 1.053 28 I HN 0.335 nan 8.210 nan 0.000 0.404 29 K N 0.382 120.786 120.400 0.006 0.000 2.182 29 K HA 0.476 4.790 4.320 -0.011 0.000 0.262 29 K C -0.434 176.169 176.600 0.006 0.000 0.957 29 K CA -0.262 56.028 56.287 0.005 0.000 0.842 29 K CB 1.498 34.001 32.500 0.005 0.000 1.099 29 K HN -0.073 nan 8.250 nan 0.000 0.438 30 T N 0.706 115.263 114.554 0.006 0.000 2.893 30 T HA 0.492 4.836 4.350 -0.011 0.000 0.291 30 T C -0.955 173.749 174.700 0.007 0.000 1.028 30 T CA -0.479 61.626 62.100 0.007 0.000 0.995 30 T CB 1.442 70.314 68.868 0.007 0.000 1.051 30 T HN 0.525 nan 8.240 nan 0.000 0.470 31 T N 0.215 114.774 114.554 0.008 0.000 2.932 31 T HA 0.579 4.922 4.350 -0.011 0.000 0.289 31 T C 0.887 175.594 174.700 0.012 0.000 1.039 31 T CA -0.336 61.770 62.100 0.009 0.000 1.024 31 T CB 1.088 69.962 68.868 0.009 0.000 1.090 31 T HN 0.565 nan 8.240 nan 0.000 0.496 32 S N 0.900 116.607 115.700 0.012 0.000 2.559 32 S HA 0.366 4.829 4.470 -0.011 0.000 0.226 32 S C 0.882 175.496 174.600 0.023 0.000 1.030 32 S CA -0.163 58.047 58.200 0.016 0.000 0.956 32 S CB 0.418 63.626 63.200 0.013 0.000 0.900 32 S HN 0.908 nan 8.310 nan 0.000 0.510 33 G N 2.227 111.038 108.800 0.018 0.000 2.468 33 G HA2 0.641 4.594 3.960 -0.011 0.000 0.315 33 G HA3 0.641 4.594 3.960 -0.011 0.000 0.315 33 G C -0.963 173.955 174.900 0.030 0.000 1.203 33 G CA -0.718 44.395 45.100 0.021 0.000 0.962 33 G HN 0.354 nan 8.290 nan 0.000 0.476 34 I N -1.053 119.554 120.570 0.062 0.000 2.841 34 I HA 0.431 4.594 4.170 -0.011 0.000 0.298 34 I C -0.790 175.437 176.117 0.182 0.000 1.304 34 I CA -1.349 59.999 61.300 0.079 0.000 1.019 34 I CB 1.752 39.787 38.000 0.058 0.000 1.282 34 I HN 0.482 nan 8.210 nan 0.000 0.432 35 H N 4.627 123.697 119.070 0.001 0.000 2.459 35 H HA 0.336 4.892 4.556 0.000 0.000 0.332 35 H C -1.771 173.558 175.328 0.001 0.000 1.094 35 H CA -1.969 54.080 56.048 0.001 0.000 1.224 35 H CB 2.294 32.056 29.762 0.001 0.000 1.449 35 H HN 0.424 nan 8.280 nan 0.000 0.484 36 P HA -0.279 nan 4.420 nan 0.000 0.219 36 P C 1.271 178.531 177.300 -0.066 0.000 1.153 36 P CA 1.578 64.609 63.100 -0.116 0.000 0.865 36 P CB 0.275 31.847 31.700 -0.213 0.000 0.788 37 K N -0.783 119.581 120.400 -0.060 0.000 2.147 37 K HA -0.119 4.195 4.320 -0.011 0.000 0.205 37 K C 1.529 178.130 176.600 0.002 0.000 1.049 37 K CA 1.316 57.590 56.287 -0.021 0.000 0.936 37 K CB -0.222 32.277 32.500 -0.002 0.000 0.722 37 K HN 0.152 nan 8.250 nan 0.000 0.446 38 N N 0.460 119.172 118.700 0.019 0.000 2.494 38 N HA -0.035 4.698 4.740 -0.011 0.000 0.182 38 N C 0.286 175.804 175.510 0.012 0.000 1.076 38 N CA 0.626 53.688 53.050 0.021 0.000 0.908 38 N CB 0.100 38.607 38.487 0.033 0.000 0.967 38 N HN 0.191 nan 8.380 nan 0.000 0.449 39 I N 1.297 121.870 120.570 0.006 0.000 2.371 39 I HA 0.028 4.192 4.170 -0.011 0.000 0.290 39 I C 1.626 177.742 176.117 -0.002 0.000 1.028 39 I CA -0.183 61.119 61.300 0.002 0.000 1.345 39 I CB 1.613 39.612 38.000 -0.002 0.000 1.407 39 I HN 0.017 nan 8.210 nan 0.000 0.501 40 Q N 4.758 124.558 119.800 -0.000 0.000 2.159 40 Q HA 0.039 4.372 4.340 -0.011 0.000 0.194 40 Q C 0.324 176.323 176.000 -0.002 0.000 0.968 40 Q CA 0.847 56.649 55.803 -0.002 0.000 0.837 40 Q CB 0.645 29.383 28.738 0.000 0.000 0.920 40 Q HN 0.804 nan 8.270 nan 0.000 0.485 41 S N -0.932 114.768 115.700 -0.001 0.000 2.607 41 S HA 0.679 5.142 4.470 -0.011 0.000 0.273 41 S C -1.151 173.449 174.600 0.000 0.000 1.148 41 S CA -0.957 57.242 58.200 -0.001 0.000 0.833 41 S CB 1.560 64.759 63.200 -0.000 0.000 1.130 41 S HN 0.189 nan 8.310 nan 0.000 0.470 42 L N 0.890 122.113 121.223 0.000 0.000 2.401 42 L HA 0.640 4.973 4.340 -0.011 0.000 0.266 42 L C -0.908 175.963 176.870 0.002 0.000 0.991 42 L CA -0.556 54.285 54.840 0.002 0.000 0.818 42 L CB 2.282 44.342 42.059 0.001 0.000 1.321 42 L HN 0.790 nan 8.230 nan 0.000 0.413 43 E N 2.157 122.359 120.200 0.003 0.000 2.199 43 E HA 0.537 4.881 4.350 -0.011 0.000 0.265 43 E C -1.338 175.264 176.600 0.004 0.000 0.882 43 E CA -0.753 55.650 56.400 0.003 0.000 0.759 43 E CB 2.811 32.513 29.700 0.004 0.000 1.148 43 E HN 0.171 nan 8.360 nan 0.000 0.412 44 V N 4.744 124.660 119.914 0.004 0.000 2.347 44 V HA 0.379 4.492 4.120 -0.011 0.000 0.280 44 V C -0.223 175.874 176.094 0.006 0.000 1.021 44 V CA -0.588 61.715 62.300 0.005 0.000 0.847 44 V CB 0.562 32.388 31.823 0.004 0.000 0.990 44 V HN 0.606 nan 8.190 nan 0.000 0.444 45 I N 4.195 124.769 120.570 0.007 0.000 2.355 45 I HA 0.544 4.707 4.170 -0.011 0.000 0.288 45 I C 1.080 177.202 176.117 0.010 0.000 0.999 45 I CA -0.328 60.978 61.300 0.009 0.000 1.163 45 I CB 1.576 39.583 38.000 0.012 0.000 1.316 45 I HN 0.681 nan 8.210 nan 0.000 0.454 46 G N 4.901 113.707 108.800 0.009 0.000 2.636 46 G HA2 0.210 4.164 3.960 -0.011 0.000 0.246 46 G HA3 0.210 4.164 3.960 -0.011 0.000 0.246 46 G C -0.162 174.743 174.900 0.010 0.000 1.216 46 G CA -0.606 44.499 45.100 0.008 0.000 0.854 46 G HN 0.587 nan 8.290 nan 0.000 0.572 47 K N -0.116 120.287 120.400 0.006 0.000 2.485 47 K HA 0.373 4.687 4.320 -0.011 0.000 0.277 47 K C 0.728 177.330 176.600 0.003 0.000 0.990 47 K CA 0.855 57.144 56.287 0.003 0.000 0.994 47 K CB 0.637 33.135 32.500 -0.002 0.000 0.906 47 K HN 0.605 nan 8.250 nan 0.000 0.488 48 G N -0.242 108.560 108.800 0.002 0.000 2.921 48 G HA2 0.198 4.152 3.960 -0.011 0.000 0.291 48 G HA3 0.198 4.152 3.960 -0.011 0.000 0.291 48 G C 0.683 175.558 174.900 -0.042 0.000 1.370 48 G CA -0.306 44.795 45.100 0.002 0.000 0.847 48 G HN 0.537 nan 8.290 nan 0.000 0.532 49 T N -2.812 111.691 114.554 -0.085 0.000 2.904 49 T HA -0.052 4.291 4.350 -0.011 0.000 0.267 49 T C 1.132 175.570 174.700 -0.437 0.000 1.059 49 T CA 1.430 63.361 62.100 -0.281 0.000 1.137 49 T CB -0.281 68.366 68.868 -0.369 0.000 0.879 49 T HN 0.463 nan 8.240 nan 0.000 0.467 50 H N -0.550 118.520 119.070 0.001 0.000 2.519 50 H HA 0.501 5.050 4.556 -0.011 0.000 0.289 50 H C -0.056 175.273 175.328 0.001 0.000 1.040 50 H CA -0.339 55.709 56.048 0.001 0.000 1.165 50 H CB -0.190 29.572 29.762 0.001 0.000 1.462 50 H HN 0.364 nan 8.280 nan 0.000 0.555 51 c N 2.777 121.403 118.600 0.044 0.000 3.008 51 c HA 0.035 4.598 4.570 -0.011 0.000 0.405 51 c C 0.672 174.767 174.090 0.008 0.000 1.046 51 c CA -0.987 55.362 56.329 0.033 0.000 1.249 51 c CB -0.298 42.238 42.510 0.043 0.000 1.656 51 c HN 0.602 nan 8.230 nan 0.000 0.517 52 N N 3.446 122.147 118.700 0.001 0.000 2.609 52 N HA -0.062 4.671 4.740 -0.011 0.000 0.190 52 N C 0.364 175.874 175.510 -0.000 0.000 1.157 52 N CA 0.751 53.797 53.050 -0.005 0.000 0.918 52 N CB -0.001 38.482 38.487 -0.006 0.000 0.978 52 N HN 0.943 nan 8.380 nan 0.000 0.448 53 Q N -1.224 118.579 119.800 0.005 0.000 2.484 53 Q HA 0.480 4.814 4.340 -0.011 0.000 0.285 53 Q C -1.334 174.671 176.000 0.008 0.000 1.097 53 Q CA -1.074 54.732 55.803 0.006 0.000 0.802 53 Q CB 1.584 30.326 28.738 0.006 0.000 1.444 53 Q HN -0.142 nan 8.270 nan 0.000 0.429 54 V N 1.908 121.826 119.914 0.006 0.000 2.508 54 V HA 0.147 4.261 4.120 -0.011 0.000 0.281 54 V C -0.187 175.912 176.094 0.008 0.000 1.041 54 V CA 0.084 62.388 62.300 0.007 0.000 1.016 54 V CB 0.705 32.531 31.823 0.005 0.000 0.984 54 V HN 0.693 nan 8.190 nan 0.000 0.478 55 E N 3.784 123.990 120.200 0.009 0.000 2.183 55 E HA 0.603 4.946 4.350 -0.011 0.000 0.271 55 E C -1.357 175.248 176.600 0.008 0.000 0.919 55 E CA -0.696 55.709 56.400 0.009 0.000 0.781 55 E CB 2.518 32.224 29.700 0.011 0.000 1.140 55 E HN 0.407 nan 8.360 nan 0.000 0.402 56 V N 4.231 124.149 119.914 0.008 0.000 2.407 56 V HA 0.321 4.434 4.120 -0.011 0.000 0.291 56 V C -0.705 175.393 176.094 0.007 0.000 1.018 56 V CA -0.713 61.591 62.300 0.007 0.000 0.842 56 V CB 0.898 32.725 31.823 0.007 0.000 0.996 56 V HN 0.527 nan 8.190 nan 0.000 0.426 57 I N 4.451 125.025 120.570 0.006 0.000 2.330 57 I HA 0.696 4.859 4.170 -0.011 0.000 0.289 57 I C 0.554 176.675 176.117 0.006 0.000 1.001 57 I CA -0.164 61.140 61.300 0.006 0.000 1.193 57 I CB 1.711 39.714 38.000 0.006 0.000 1.345 57 I HN 0.635 nan 8.210 nan 0.000 0.461 58 A N 4.226 127.049 122.820 0.006 0.000 2.301 58 A HA 0.773 5.086 4.320 -0.011 0.000 0.312 58 A C -0.006 177.581 177.584 0.006 0.000 1.182 58 A CA -0.366 51.675 52.037 0.006 0.000 0.826 58 A CB 0.371 19.376 19.000 0.009 0.000 1.134 58 A HN 0.623 nan 8.150 nan 0.000 0.501 59 T N 3.704 118.261 114.554 0.005 0.000 2.756 59 T HA 0.447 4.790 4.350 -0.011 0.000 0.290 59 T C -0.119 174.584 174.700 0.005 0.000 0.985 59 T CA -0.235 61.868 62.100 0.004 0.000 0.955 59 T CB 0.276 69.145 68.868 0.003 0.000 0.930 59 T HN 0.386 nan 8.240 nan 0.000 0.451 60 L N 3.111 124.338 121.223 0.006 0.000 2.456 60 L HA 0.402 4.735 4.340 -0.011 0.000 0.257 60 L C 1.756 178.629 176.870 0.006 0.000 1.162 60 L CA 0.107 54.952 54.840 0.007 0.000 0.808 60 L CB 0.347 42.411 42.059 0.009 0.000 1.136 60 L HN 0.592 nan 8.230 nan 0.000 0.466 61 K N 0.415 120.819 120.400 0.006 0.000 2.280 61 K HA -0.148 4.166 4.320 -0.011 0.000 0.202 61 K C 0.718 177.321 176.600 0.005 0.000 1.047 61 K CA 1.329 57.619 56.287 0.005 0.000 0.942 61 K CB -0.048 32.455 32.500 0.005 0.000 0.739 61 K HN 0.699 nan 8.250 nan 0.000 0.457 62 D N -1.107 119.297 120.400 0.006 0.000 2.339 62 D HA 0.014 4.647 4.640 -0.011 0.000 0.217 62 D C 1.089 177.391 176.300 0.004 0.000 1.050 62 D CA 0.766 54.769 54.000 0.005 0.000 0.856 62 D CB 0.362 41.165 40.800 0.006 0.000 0.922 62 D HN 0.220 nan 8.370 nan 0.000 0.518 63 G N 0.368 109.171 108.800 0.004 0.000 2.175 63 G HA2 -0.263 3.691 3.960 -0.011 0.000 0.244 63 G HA3 -0.263 3.691 3.960 -0.011 0.000 0.244 63 G C 0.269 175.171 174.900 0.004 0.000 0.982 63 G CA -0.219 44.883 45.100 0.003 0.000 0.641 63 G HN 0.335 nan 8.290 nan 0.000 0.527 64 R N 0.590 121.093 120.500 0.004 0.000 2.539 64 R HA 0.539 4.872 4.340 -0.011 0.000 0.275 64 R C 0.241 176.544 176.300 0.005 0.000 1.077 64 R CA 0.049 56.152 56.100 0.005 0.000 1.097 64 R CB 0.603 30.906 30.300 0.006 0.000 1.018 64 R HN 0.356 nan 8.270 nan 0.000 0.483 65 K N 2.411 122.814 120.400 0.005 0.000 2.270 65 K HA 0.543 4.857 4.320 -0.011 0.000 0.255 65 K C -0.212 176.391 176.600 0.006 0.000 0.936 65 K CA -0.632 55.659 56.287 0.005 0.000 0.809 65 K CB 1.658 34.161 32.500 0.004 0.000 1.131 65 K HN 0.536 nan 8.250 nan 0.000 0.427 66 I N -1.920 118.655 120.570 0.007 0.000 2.802 66 I HA 0.433 4.597 4.170 -0.011 0.000 0.298 66 I C -0.842 175.280 176.117 0.008 0.000 1.176 66 I CA -0.952 60.353 61.300 0.008 0.000 1.025 66 I CB 1.754 39.760 38.000 0.009 0.000 1.243 66 I HN 0.438 nan 8.210 nan 0.000 0.424 67 c N 5.534 124.139 118.600 0.008 0.000 2.415 67 c HA 0.616 5.180 4.570 -0.011 0.000 0.369 67 c C 0.407 174.502 174.090 0.009 0.000 1.279 67 c CA -0.372 55.962 56.329 0.008 0.000 1.886 67 c CB -0.430 42.084 42.510 0.008 0.000 2.468 67 c HN 0.544 nan 8.230 nan 0.000 0.553 68 L N 2.589 123.818 121.223 0.009 0.000 2.344 68 L HA 0.413 4.746 4.340 -0.011 0.000 0.272 68 L C 0.148 177.024 176.870 0.009 0.000 1.035 68 L CA -0.429 54.417 54.840 0.011 0.000 0.807 68 L CB 0.733 42.799 42.059 0.012 0.000 1.237 68 L HN 0.519 nan 8.230 nan 0.000 0.442 69 D N 3.260 123.666 120.400 0.010 0.000 2.344 69 D HA 0.099 4.732 4.640 -0.011 0.000 0.253 69 D C -1.466 174.839 176.300 0.008 0.000 1.255 69 D CA -1.950 52.055 54.000 0.008 0.000 0.894 69 D CB 1.240 42.045 40.800 0.008 0.000 1.067 69 D HN 0.227 nan 8.370 nan 0.000 0.492 70 P HA -0.101 nan 4.420 nan 0.000 0.222 70 P C 0.386 177.690 177.300 0.006 0.000 1.147 70 P CA 0.725 63.828 63.100 0.006 0.000 0.790 70 P CB 0.567 32.270 31.700 0.006 0.000 0.780 71 D N -0.012 120.391 120.400 0.006 0.000 2.323 71 D HA 0.075 4.709 4.640 -0.011 0.000 0.209 71 D C 0.953 177.257 176.300 0.006 0.000 0.973 71 D CA 0.316 54.319 54.000 0.005 0.000 0.874 71 D CB -0.121 40.681 40.800 0.004 0.000 0.930 71 D HN 0.127 nan 8.370 nan 0.000 0.521 72 A N 1.832 124.656 122.820 0.007 0.000 2.404 72 A HA 0.297 4.610 4.320 -0.011 0.000 0.273 72 A C -1.451 176.139 177.584 0.010 0.000 1.144 72 A CA -1.025 51.017 52.037 0.009 0.000 0.806 72 A CB 0.726 19.733 19.000 0.011 0.000 1.080 72 A HN -0.120 nan 8.150 nan 0.000 0.509 73 P HA -0.182 nan 4.420 nan 0.000 0.217 73 P C 1.527 178.836 177.300 0.014 0.000 1.148 73 P CA 1.213 64.319 63.100 0.010 0.000 0.828 73 P CB 0.117 31.822 31.700 0.009 0.000 0.783 74 R N -0.914 119.596 120.500 0.018 0.000 2.081 74 R HA -0.104 4.229 4.340 -0.011 0.000 0.235 74 R C 2.091 178.406 176.300 0.025 0.000 1.131 74 R CA 1.202 57.318 56.100 0.027 0.000 0.960 74 R CB -0.734 29.587 30.300 0.034 0.000 0.856 74 R HN 0.178 nan 8.270 nan 0.000 0.436 75 I N 1.244 121.825 120.570 0.019 0.000 2.202 75 I HA -0.235 3.928 4.170 -0.011 0.000 0.242 75 I C 1.986 178.109 176.117 0.010 0.000 1.091 75 I CA 1.523 62.832 61.300 0.016 0.000 1.368 75 I CB -0.931 37.078 38.000 0.014 0.000 1.058 75 I HN 0.115 nan 8.210 nan 0.000 0.410 76 K N 0.837 121.242 120.400 0.009 0.000 2.103 76 K HA -0.183 4.131 4.320 -0.011 0.000 0.207 76 K C 2.051 178.653 176.600 0.003 0.000 1.048 76 K CA 1.299 57.589 56.287 0.005 0.000 0.930 76 K CB -0.108 32.395 32.500 0.005 0.000 0.716 76 K HN 0.327 nan 8.250 nan 0.000 0.444 77 K N 0.488 120.891 120.400 0.006 0.000 2.155 77 K HA -0.060 4.253 4.320 -0.011 0.000 0.203 77 K C 2.105 178.702 176.600 -0.004 0.000 1.052 77 K CA 0.954 57.242 56.287 0.002 0.000 0.948 77 K CB -0.075 32.430 32.500 0.007 0.000 0.728 77 K HN 0.111 nan 8.250 nan 0.000 0.448 78 I N 0.683 121.252 120.570 -0.002 0.000 2.252 78 I HA -0.266 3.897 4.170 -0.011 0.000 0.245 78 I C 2.197 178.306 176.117 -0.014 0.000 1.102 78 I CA 0.932 62.224 61.300 -0.013 0.000 1.385 78 I CB -0.110 37.889 38.000 -0.002 0.000 1.064 78 I HN -0.110 nan 8.210 nan 0.000 0.414 79 V N 1.405 121.315 119.914 -0.006 0.000 2.287 79 V HA -0.329 3.785 4.120 -0.011 0.000 0.248 79 V C 2.548 178.637 176.094 -0.008 0.000 1.053 79 V CA 2.343 64.640 62.300 -0.006 0.000 1.027 79 V CB -1.025 30.797 31.823 -0.002 0.000 0.646 79 V HN 0.606 nan 8.190 nan 0.000 0.447 80 Q N 0.337 120.132 119.800 -0.007 0.000 2.124 80 Q HA -0.236 4.098 4.340 -0.011 0.000 0.202 80 Q C 2.069 178.062 176.000 -0.013 0.000 0.977 80 Q CA 1.597 57.395 55.803 -0.008 0.000 0.850 80 Q CB -0.472 28.262 28.738 -0.006 0.000 0.901 80 Q HN 0.542 nan 8.270 nan 0.000 0.429 81 K N 0.221 120.610 120.400 -0.018 0.000 2.217 81 K HA -0.008 4.305 4.320 -0.011 0.000 0.202 81 K C 2.097 178.682 176.600 -0.025 0.000 1.051 81 K CA 0.581 56.853 56.287 -0.026 0.000 0.952 81 K CB 0.115 32.591 32.500 -0.039 0.000 0.736 81 K HN 0.071 nan 8.250 nan 0.000 0.453 82 K N 1.027 121.413 120.400 -0.023 0.000 2.057 82 K HA -0.074 4.240 4.320 -0.011 0.000 0.206 82 K C 2.090 178.682 176.600 -0.014 0.000 1.050 82 K CA 0.788 57.063 56.287 -0.020 0.000 0.935 82 K CB -0.378 32.112 32.500 -0.016 0.000 0.715 82 K HN 0.038 nan 8.250 nan 0.000 0.439 83 L N 1.029 122.245 121.223 -0.012 0.000 2.046 83 L HA -0.098 4.236 4.340 -0.011 0.000 0.208 83 L C 2.017 178.882 176.870 -0.009 0.000 1.077 83 L CA 1.753 56.588 54.840 -0.009 0.000 0.747 83 L CB -0.708 41.347 42.059 -0.007 0.000 0.896 83 L HN 0.127 nan 8.230 nan 0.000 0.432 84 A N -1.348 121.465 122.820 -0.011 0.000 2.206 84 A HA 0.298 4.612 4.320 -0.011 0.000 0.211 84 A C 1.724 179.301 177.584 -0.012 0.000 1.158 84 A CA 0.700 52.730 52.037 -0.010 0.000 0.761 84 A CB -0.908 18.085 19.000 -0.011 0.000 0.801 84 A HN 0.643 nan 8.150 nan 0.000 0.473 85 G N 0.150 108.942 108.800 -0.014 0.000 2.203 85 G HA2 -0.310 3.644 3.960 -0.011 0.000 0.263 85 G HA3 -0.310 3.644 3.960 -0.011 0.000 0.263 85 G C 0.097 174.987 174.900 -0.017 0.000 1.012 85 G CA 0.647 45.739 45.100 -0.014 0.000 0.749 85 G HN 0.733 nan 8.290 nan 0.000 0.512 86 D N 0.000 120.388 120.400 -0.021 0.000 6.856 86 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 86 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 86 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683