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 1d3b_1_I DATA FIRST_RESID 3 DATA SEQUENCE IGVPIKVLHE AEGHIVTCET NTGEVYRGKL IEAEDNMNCQ MSNITVTYRD DATA SEQUENCE GRVAQLEQVY IRGCKIRFLI LPD 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 3 I HA 0.000 nan 4.170 nan 0.000 0.000 3 I C 0.000 176.120 176.117 0.006 0.000 0.000 3 I CA 0.000 61.303 61.300 0.005 0.000 0.000 3 I CB 0.000 38.005 38.000 0.008 0.000 0.000 4 G N 1.774 110.575 108.800 0.002 0.000 2.412 4 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 4 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 4 G C 0.427 175.328 174.900 0.002 0.000 1.038 4 G CA 0.682 45.783 45.100 0.002 0.000 0.628 4 G HN 0.247 nan 8.290 nan 0.000 0.531 5 V N 1.756 121.672 119.914 0.004 0.000 2.443 5 V HA 0.415 4.535 4.120 0.000 0.000 0.293 5 V C -0.757 175.331 176.094 -0.010 0.000 1.021 5 V CA -0.691 61.610 62.300 0.001 0.000 0.848 5 V CB 2.136 33.966 31.823 0.011 0.000 0.998 5 V HN 0.042 nan 8.190 nan 0.000 0.424 6 P HA -0.218 nan 4.420 nan 0.000 0.217 6 P C 1.731 178.995 177.300 -0.061 0.000 1.162 6 P CA 1.369 64.450 63.100 -0.031 0.000 0.901 6 P CB 0.279 31.962 31.700 -0.027 0.000 0.793 7 I N -0.754 119.769 120.570 -0.079 0.000 2.264 7 I HA -0.228 3.942 4.170 0.000 0.000 0.248 7 I C 1.952 177.954 176.117 -0.192 0.000 1.111 7 I CA 1.721 62.914 61.300 -0.178 0.000 1.382 7 I CB -0.541 37.375 38.000 -0.140 0.000 1.060 7 I HN -0.176 nan 8.210 nan 0.000 0.418 8 K N -0.598 119.786 120.400 -0.028 0.000 2.057 8 K HA -0.109 4.211 4.320 0.000 0.000 0.207 8 K C 2.014 178.635 176.600 0.035 0.000 1.049 8 K CA 1.626 57.950 56.287 0.060 0.000 0.931 8 K CB -0.168 32.370 32.500 0.063 0.000 0.714 8 K HN 0.229 nan 8.250 nan 0.000 0.440 9 V N 1.465 121.376 119.914 -0.005 0.000 2.343 9 V HA -0.233 3.887 4.120 0.000 0.000 0.247 9 V C 2.133 178.219 176.094 -0.012 0.000 1.051 9 V CA 1.348 63.644 62.300 -0.005 0.000 1.036 9 V CB -0.385 31.428 31.823 -0.015 0.000 0.654 9 V HN 0.269 nan 8.190 nan 0.000 0.451 10 L N -0.292 120.893 121.223 -0.062 0.000 2.017 10 L HA -0.158 4.182 4.340 0.000 0.000 0.208 10 L C 2.543 179.400 176.870 -0.022 0.000 1.073 10 L CA 2.035 56.830 54.840 -0.075 0.000 0.745 10 L CB -1.007 40.959 42.059 -0.154 0.000 0.894 10 L HN 0.359 nan 8.230 nan 0.000 0.432 11 H N 0.026 119.112 119.070 0.026 0.000 2.422 11 H HA -0.130 4.426 4.556 0.000 0.000 0.298 11 H C 2.077 177.432 175.328 0.046 0.000 1.098 11 H CA 1.682 57.749 56.048 0.033 0.000 1.315 11 H CB -0.113 29.664 29.762 0.026 0.000 1.382 11 H HN 0.560 nan 8.280 nan 0.000 0.523 12 E N 0.112 120.402 120.200 0.151 0.000 2.347 12 E HA -0.002 4.348 4.350 0.000 0.000 0.196 12 E C 2.038 178.716 176.600 0.130 0.000 1.008 12 E CA 0.531 56.999 56.400 0.114 0.000 0.852 12 E CB 0.160 29.898 29.700 0.063 0.000 0.783 12 E HN 0.384 nan 8.360 nan 0.000 0.505 13 A N 1.037 123.928 122.820 0.118 0.000 2.169 13 A HA -0.027 4.293 4.320 0.000 0.000 0.212 13 A C 0.540 178.281 177.584 0.263 0.000 1.153 13 A CA 0.007 52.138 52.037 0.158 0.000 0.756 13 A CB -0.017 19.027 19.000 0.074 0.000 0.813 13 A HN 0.109 nan 8.150 nan 0.000 0.471 14 E N -0.817 119.498 120.200 0.192 0.000 2.452 14 E HA 0.314 4.665 4.350 0.000 0.000 0.261 14 E C 1.135 177.777 176.600 0.071 0.000 0.987 14 E CA 0.665 57.141 56.400 0.127 0.000 0.926 14 E CB 0.142 29.908 29.700 0.110 0.000 0.934 14 E HN 0.568 nan 8.360 nan 0.000 0.452 15 G N 2.661 111.449 108.800 -0.020 0.000 2.195 15 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 15 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 15 G C 0.051 174.749 174.900 -0.337 0.000 0.984 15 G CA -0.137 44.858 45.100 -0.177 0.000 0.633 15 G HN 0.669 nan 8.290 nan 0.000 0.525 16 H N -0.562 118.523 119.070 0.025 0.000 2.737 16 H HA 0.569 5.125 4.556 0.000 0.000 0.358 16 H C 0.302 175.644 175.328 0.023 0.000 1.187 16 H CA -0.716 55.346 56.048 0.022 0.000 1.221 16 H CB 1.501 31.276 29.762 0.022 0.000 1.799 16 H HN 0.116 nan 8.280 nan 0.000 0.568 17 I N 2.503 123.173 120.570 0.167 0.000 2.416 17 I HA 0.087 4.257 4.170 0.000 0.000 0.288 17 I C 0.522 176.694 176.117 0.092 0.000 1.051 17 I CA -0.270 61.089 61.300 0.098 0.000 1.375 17 I CB 0.815 38.858 38.000 0.071 0.000 1.407 17 I HN 0.198 nan 8.210 nan 0.000 0.516 18 V N 2.412 122.369 119.914 0.073 0.000 3.074 18 V HA 0.664 4.785 4.120 0.000 0.000 0.314 18 V C -0.300 175.828 176.094 0.056 0.000 1.117 18 V CA -0.419 61.919 62.300 0.063 0.000 1.014 18 V CB 2.072 33.929 31.823 0.057 0.000 1.057 18 V HN 0.642 nan 8.190 nan 0.000 0.438 19 T N 1.807 116.398 114.554 0.062 0.000 2.807 19 T HA 0.490 4.840 4.350 0.000 0.000 0.279 19 T C -0.839 173.880 174.700 0.032 0.000 0.993 19 T CA -0.193 61.940 62.100 0.055 0.000 0.970 19 T CB 0.985 69.898 68.868 0.075 0.000 0.950 19 T HN 1.115 nan 8.240 nan 0.000 0.441 20 C N 4.582 123.886 119.300 0.007 0.000 2.301 20 C HA 0.608 5.068 4.460 0.000 0.000 0.323 20 C C 0.026 174.936 174.990 -0.132 0.000 1.265 20 C CA -0.642 58.342 59.018 -0.056 0.000 1.503 20 C CB -0.541 27.183 27.740 -0.027 0.000 2.195 20 C HN 1.024 nan 8.230 nan 0.000 0.477 21 E N 4.049 124.009 120.200 -0.400 0.000 2.156 21 E HA 0.511 4.861 4.350 0.000 0.000 0.279 21 E C 0.339 176.735 176.600 -0.341 0.000 0.965 21 E CA -0.185 55.927 56.400 -0.480 0.000 0.789 21 E CB 1.296 30.385 29.700 -1.019 0.000 1.098 21 E HN 0.845 nan 8.360 nan 0.000 0.397 22 T N 1.855 116.322 114.554 -0.146 0.000 2.847 22 T HA 0.194 4.545 4.350 0.000 0.000 0.279 22 T C 1.015 175.670 174.700 -0.075 0.000 0.984 22 T CA -0.739 61.312 62.100 -0.081 0.000 0.988 22 T CB 0.919 69.797 68.868 0.017 0.000 1.040 22 T HN 0.420 nan 8.240 nan 0.000 0.528 23 N N 0.729 119.404 118.700 -0.043 0.000 2.364 23 N HA -0.062 4.678 4.740 0.000 0.000 0.183 23 N C 1.599 177.107 175.510 -0.002 0.000 1.022 23 N CA 1.599 54.638 53.050 -0.018 0.000 0.883 23 N CB -0.445 38.036 38.487 -0.010 0.000 0.965 23 N HN 0.904 nan 8.380 nan 0.000 0.438 24 T N -3.804 110.754 114.554 0.007 0.000 3.186 24 T HA 0.433 4.783 4.350 0.000 0.000 0.257 24 T C 1.189 175.902 174.700 0.022 0.000 1.029 24 T CA 0.207 62.319 62.100 0.020 0.000 0.916 24 T CB 0.455 69.343 68.868 0.033 0.000 1.041 24 T HN 0.222 nan 8.240 nan 0.000 0.562 25 G N 1.040 109.841 108.800 0.002 0.000 2.176 25 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 25 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 25 G C -0.221 174.666 174.900 -0.021 0.000 0.979 25 G CA -0.189 44.906 45.100 -0.008 0.000 0.641 25 G HN 0.596 nan 8.290 nan 0.000 0.530 26 E N -0.540 119.659 120.200 -0.002 0.000 2.373 26 E HA 0.581 4.931 4.350 0.000 0.000 0.263 26 E C 0.109 176.634 176.600 -0.126 0.000 1.073 26 E CA -0.246 56.114 56.400 -0.068 0.000 0.894 26 E CB 1.866 31.591 29.700 0.041 0.000 1.008 26 E HN 0.238 nan 8.360 nan 0.000 0.420 27 V N 3.291 123.035 119.914 -0.283 0.000 2.483 27 V HA 0.285 4.405 4.120 0.000 0.000 0.297 27 V C -1.343 174.546 176.094 -0.341 0.000 1.027 27 V CA -0.763 61.408 62.300 -0.214 0.000 0.855 27 V CB 0.532 32.257 31.823 -0.164 0.000 0.995 27 V HN 0.570 nan 8.190 nan 0.000 0.424 28 Y N 3.950 124.165 120.300 -0.141 0.000 2.328 28 Y HA 0.679 5.229 4.550 0.000 0.000 0.337 28 Y C 0.324 176.176 175.900 -0.079 0.000 0.966 28 Y CA -0.533 57.497 58.100 -0.117 0.000 1.136 28 Y CB 1.683 40.085 38.460 -0.097 0.000 1.170 28 Y HN 0.521 nan 8.280 nan 0.000 0.470 29 R N 2.252 122.779 120.500 0.044 0.000 2.513 29 R HA 0.803 5.143 4.340 0.000 0.000 0.301 29 R C -0.701 175.626 176.300 0.045 0.000 0.968 29 R CA -0.422 55.701 56.100 0.038 0.000 0.872 29 R CB 1.261 31.566 30.300 0.007 0.000 1.177 29 R HN 0.915 nan 8.270 nan 0.000 0.444 30 G N 2.296 111.128 108.800 0.053 0.000 2.430 30 G HA2 0.105 4.065 3.960 0.000 0.000 0.300 30 G HA3 0.105 4.065 3.960 0.000 0.000 0.300 30 G C -1.772 173.156 174.900 0.048 0.000 1.330 30 G CA -0.915 44.214 45.100 0.048 0.000 0.813 30 G HN 0.464 nan 8.290 nan 0.000 0.487 31 K N 0.268 120.692 120.400 0.040 0.000 2.339 31 K HA 0.366 4.686 4.320 0.000 0.000 0.286 31 K C -0.316 176.309 176.600 0.040 0.000 1.050 31 K CA -0.587 55.722 56.287 0.037 0.000 0.956 31 K CB 0.738 33.249 32.500 0.019 0.000 0.990 31 K HN 0.385 nan 8.250 nan 0.000 0.475 32 L N 6.979 128.232 121.223 0.051 0.000 2.361 32 L HA 0.058 4.398 4.340 0.000 0.000 0.278 32 L C 0.701 177.598 176.870 0.046 0.000 1.113 32 L CA 0.239 55.110 54.840 0.051 0.000 0.849 32 L CB 0.457 42.556 42.059 0.066 0.000 1.155 32 L HN 0.752 nan 8.230 nan 0.000 0.452 33 I N 2.767 123.364 120.570 0.045 0.000 2.429 33 I HA 0.170 4.340 4.170 0.000 0.000 0.247 33 I C 0.698 176.847 176.117 0.053 0.000 1.099 33 I CA 0.775 62.099 61.300 0.039 0.000 1.422 33 I CB -0.603 37.419 38.000 0.037 0.000 1.112 33 I HN 0.749 nan 8.210 nan 0.000 0.430 34 E N 0.109 120.353 120.200 0.072 0.000 2.354 34 E HA 0.571 4.921 4.350 0.000 0.000 0.283 34 E C -1.639 175.029 176.600 0.113 0.000 0.938 34 E CA -0.472 55.986 56.400 0.095 0.000 0.777 34 E CB 2.373 32.123 29.700 0.083 0.000 1.222 34 E HN 0.089 nan 8.360 nan 0.000 0.423 35 A N 3.931 126.843 122.820 0.153 0.000 2.288 35 A HA 0.513 4.833 4.320 0.000 0.000 0.320 35 A C -0.398 177.305 177.584 0.198 0.000 1.217 35 A CA -0.542 51.568 52.037 0.121 0.000 0.840 35 A CB 0.895 19.914 19.000 0.032 0.000 1.179 35 A HN 0.674 nan 8.150 nan 0.000 0.504 36 E N 1.161 121.442 120.200 0.135 0.000 2.322 36 E HA 0.187 4.537 4.350 0.000 0.000 0.257 36 E C -0.309 176.366 176.600 0.125 0.000 1.155 36 E CA -0.366 56.127 56.400 0.155 0.000 0.936 36 E CB 0.697 30.473 29.700 0.127 0.000 1.130 36 E HN 0.711 nan 8.360 nan 0.000 0.465 37 D N 0.297 120.774 120.400 0.129 0.000 2.263 37 D HA -0.147 4.494 4.640 0.000 0.000 0.208 37 D C 0.922 177.238 176.300 0.027 0.000 0.971 37 D CA 0.887 54.941 54.000 0.090 0.000 0.867 37 D CB -0.043 40.816 40.800 0.099 0.000 0.929 37 D HN 0.335 nan 8.370 nan 0.000 0.492 38 N N 0.125 118.837 118.700 0.020 0.000 2.322 38 N HA 0.003 4.743 4.740 0.000 0.000 0.194 38 N C 0.362 175.850 175.510 -0.035 0.000 1.126 38 N CA 0.112 53.159 53.050 -0.005 0.000 0.845 38 N CB -0.129 38.359 38.487 0.003 0.000 0.976 38 N HN 0.102 nan 8.380 nan 0.000 0.475 39 M N -2.314 117.258 119.600 -0.046 0.000 2.976 39 M HA -0.203 4.277 4.480 0.000 0.000 0.206 39 M C -1.120 175.117 176.300 -0.106 0.000 0.591 39 M CA 0.224 55.477 55.300 -0.077 0.000 0.777 39 M CB -1.891 30.663 32.600 -0.078 0.000 2.782 39 M HN 0.089 nan 8.290 nan 0.000 0.331 40 N N 1.061 119.693 118.700 -0.114 0.000 2.468 40 N HA 0.311 5.051 4.740 0.000 0.000 0.265 40 N C -0.490 174.901 175.510 -0.198 0.000 1.199 40 N CA 0.196 53.088 53.050 -0.264 0.000 0.928 40 N CB 0.600 38.925 38.487 -0.270 0.000 1.059 40 N HN 0.255 nan 8.380 nan 0.000 0.467 41 C N 1.890 121.030 119.300 -0.267 0.000 2.379 41 C HA 0.354 4.814 4.460 0.000 0.000 0.323 41 C C 0.442 175.411 174.990 -0.036 0.000 1.262 41 C CA -0.757 58.198 59.018 -0.105 0.000 1.581 41 C CB 0.770 28.455 27.740 -0.093 0.000 2.221 41 C HN 0.560 nan 8.230 nan 0.000 0.497 42 Q N 2.992 122.860 119.800 0.112 0.000 2.303 42 Q HA 0.696 5.036 4.340 0.000 0.000 0.257 42 Q C -0.755 175.290 176.000 0.075 0.000 0.941 42 Q CA 0.540 56.444 55.803 0.169 0.000 0.931 42 Q CB 0.628 29.473 28.738 0.177 0.000 1.215 42 Q HN 0.720 nan 8.270 nan 0.000 0.437 43 M N 1.559 121.192 119.600 0.054 0.000 2.644 43 M HA 0.614 5.095 4.480 0.000 0.000 0.304 43 M C -0.831 175.497 176.300 0.045 0.000 1.215 43 M CA -0.785 54.538 55.300 0.039 0.000 0.871 43 M CB 2.614 35.228 32.600 0.024 0.000 1.740 43 M HN 0.755 nan 8.290 nan 0.000 0.464 44 S N 0.223 115.948 115.700 0.041 0.000 2.595 44 S HA 0.584 5.054 4.470 0.000 0.000 0.281 44 S C -0.573 174.050 174.600 0.038 0.000 1.117 44 S CA -0.876 57.347 58.200 0.039 0.000 0.873 44 S CB 1.532 64.749 63.200 0.029 0.000 1.108 44 S HN 0.813 nan 8.310 nan 0.000 0.477 45 N N 0.428 119.151 118.700 0.037 0.000 2.696 45 N HA -0.152 4.588 4.740 0.000 0.000 0.256 45 N C -0.391 175.141 175.510 0.036 0.000 1.031 45 N CA 1.184 54.253 53.050 0.032 0.000 0.730 45 N CB -1.686 36.815 38.487 0.022 0.000 0.894 45 N HN 0.937 nan 8.380 nan 0.000 0.544 46 I N -2.915 117.686 120.570 0.051 0.000 2.783 46 I HA 0.608 4.778 4.170 0.000 0.000 0.312 46 I C 0.527 176.656 176.117 0.020 0.000 0.988 46 I CA -0.273 61.060 61.300 0.056 0.000 1.182 46 I CB 1.486 39.559 38.000 0.122 0.000 1.368 46 I HN -0.013 nan 8.210 nan 0.000 0.511 47 T N 4.219 118.764 114.554 -0.016 0.000 2.792 47 T HA 0.582 4.932 4.350 0.000 0.000 0.280 47 T C -0.825 173.763 174.700 -0.186 0.000 0.990 47 T CA -0.460 61.594 62.100 -0.075 0.000 0.960 47 T CB 1.322 70.151 68.868 -0.065 0.000 0.939 47 T HN 0.681 nan 8.240 nan 0.000 0.439 48 V N 3.738 123.457 119.914 -0.324 0.000 2.680 48 V HA 0.737 4.857 4.120 0.000 0.000 0.309 48 V C -0.683 175.011 176.094 -0.668 0.000 1.052 48 V CA -0.306 61.583 62.300 -0.686 0.000 0.908 48 V CB 2.158 33.329 31.823 -1.087 0.000 1.001 48 V HN 0.937 nan 8.190 nan 0.000 0.431 49 T N 6.950 121.119 114.554 -0.642 0.000 2.809 49 T HA 0.529 4.879 4.350 0.000 0.000 0.296 49 T C -0.707 173.717 174.700 -0.460 0.000 1.015 49 T CA 0.056 61.899 62.100 -0.429 0.000 0.954 49 T CB 0.451 69.186 68.868 -0.223 0.000 0.950 49 T HN 0.581 nan 8.240 nan 0.000 0.450 50 Y N 1.343 121.558 120.300 -0.142 0.000 2.260 50 Y HA 0.217 4.767 4.550 0.000 0.000 0.339 50 Y C 2.236 178.094 175.900 -0.070 0.000 1.317 50 Y CA -0.865 57.170 58.100 -0.108 0.000 1.514 50 Y CB 0.725 39.140 38.460 -0.076 0.000 1.382 50 Y HN 0.490 nan 8.280 nan 0.000 0.581 51 R N 0.398 120.986 120.500 0.148 0.000 2.105 51 R HA -0.172 4.168 4.340 0.000 0.000 0.239 51 R C 0.849 177.179 176.300 0.050 0.000 1.135 51 R CA 1.740 57.880 56.100 0.067 0.000 0.967 51 R CB -0.407 29.928 30.300 0.057 0.000 0.861 51 R HN 0.748 nan 8.270 nan 0.000 0.442 52 D N -1.212 119.226 120.400 0.064 0.000 2.328 52 D HA 0.050 4.690 4.640 0.000 0.000 0.226 52 D C 1.131 177.453 176.300 0.038 0.000 1.066 52 D CA 0.764 54.788 54.000 0.040 0.000 0.861 52 D CB 0.361 41.178 40.800 0.029 0.000 0.912 52 D HN 0.316 nan 8.370 nan 0.000 0.521 53 G N 0.581 109.406 108.800 0.042 0.000 2.194 53 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 53 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 53 G C 0.359 175.277 174.900 0.030 0.000 0.987 53 G CA -0.023 45.089 45.100 0.020 0.000 0.635 53 G HN 0.597 nan 8.290 nan 0.000 0.520 54 R N 0.422 120.970 120.500 0.079 0.000 2.623 54 R HA 0.455 4.795 4.340 0.000 0.000 0.271 54 R C -0.188 176.160 176.300 0.080 0.000 1.043 54 R CA 0.156 56.317 56.100 0.102 0.000 1.083 54 R CB 0.491 30.881 30.300 0.151 0.000 0.974 54 R HN 0.104 nan 8.270 nan 0.000 0.436 55 V N 3.485 123.417 119.914 0.030 0.000 2.555 55 V HA 0.763 4.883 4.120 0.000 0.000 0.302 55 V C -0.239 175.851 176.094 -0.006 0.000 1.038 55 V CA -0.380 61.891 62.300 -0.048 0.000 0.887 55 V CB 1.416 33.209 31.823 -0.050 0.000 0.991 55 V HN 1.019 nan 8.190 nan 0.000 0.434 56 A N 4.151 126.937 122.820 -0.057 0.000 2.583 56 A HA 0.870 5.190 4.320 0.000 0.000 0.289 56 A C -1.340 176.227 177.584 -0.028 0.000 1.151 56 A CA -0.768 51.278 52.037 0.015 0.000 0.695 56 A CB 1.978 21.062 19.000 0.139 0.000 1.290 56 A HN 0.692 nan 8.150 nan 0.000 0.419 57 Q N -0.287 119.520 119.800 0.012 0.000 2.365 57 Q HA 0.756 5.096 4.340 0.000 0.000 0.269 57 Q C -1.595 174.431 176.000 0.044 0.000 1.061 57 Q CA -0.451 55.359 55.803 0.013 0.000 0.816 57 Q CB 2.581 31.327 28.738 0.012 0.000 1.325 57 Q HN 0.594 nan 8.270 nan 0.000 0.446 58 L N 1.111 122.367 121.223 0.056 0.000 2.422 58 L HA 0.328 4.668 4.340 0.000 0.000 0.264 58 L C 0.840 177.748 176.870 0.063 0.000 0.984 58 L CA -0.531 54.355 54.840 0.077 0.000 0.819 58 L CB 2.150 44.282 42.059 0.123 0.000 1.330 58 L HN 0.717 nan 8.230 nan 0.000 0.410 59 E N 0.646 120.878 120.200 0.053 0.000 2.107 59 E HA -0.090 4.260 4.350 0.000 0.000 0.191 59 E C 0.100 176.728 176.600 0.045 0.000 0.982 59 E CA 0.982 57.407 56.400 0.041 0.000 0.809 59 E CB 0.466 30.186 29.700 0.032 0.000 0.756 59 E HN 0.440 nan 8.360 nan 0.000 0.459 60 Q N -0.081 119.752 119.800 0.054 0.000 2.340 60 Q HA 0.361 4.701 4.340 0.000 0.000 0.276 60 Q C -1.684 174.357 176.000 0.068 0.000 1.048 60 Q CA -0.622 55.213 55.803 0.054 0.000 0.832 60 Q CB 2.552 31.313 28.738 0.039 0.000 1.373 60 Q HN 0.004 nan 8.270 nan 0.000 0.409 61 V N -0.320 119.631 119.914 0.063 0.000 3.007 61 V HA 0.661 4.782 4.120 0.000 0.000 0.311 61 V C -1.845 174.289 176.094 0.068 0.000 1.120 61 V CA -0.814 61.510 62.300 0.040 0.000 0.980 61 V CB 1.973 33.772 31.823 -0.039 0.000 1.033 61 V HN 0.817 nan 8.190 nan 0.000 0.429 62 Y N 4.230 124.467 120.300 -0.104 0.000 2.376 62 Y HA 0.764 5.314 4.550 0.000 0.000 0.326 62 Y C -0.914 174.897 175.900 -0.149 0.000 0.970 62 Y CA -1.682 56.361 58.100 -0.096 0.000 1.248 62 Y CB 1.360 39.786 38.460 -0.056 0.000 1.117 62 Y HN 0.643 nan 8.280 nan 0.000 0.476 63 I N 6.848 127.151 120.570 -0.445 0.000 2.330 63 I HA 0.390 4.560 4.170 0.000 0.000 0.289 63 I C 0.202 176.016 176.117 -0.506 0.000 1.001 63 I CA -0.762 60.268 61.300 -0.449 0.000 1.193 63 I CB 1.123 38.869 38.000 -0.423 0.000 1.345 63 I HN 0.586 nan 8.210 nan 0.000 0.461 64 R N 3.195 123.434 120.500 -0.434 0.000 2.590 64 R HA 0.200 4.540 4.340 0.000 0.000 0.274 64 R C 1.478 177.642 176.300 -0.225 0.000 1.061 64 R CA 0.191 56.078 56.100 -0.356 0.000 1.081 64 R CB 0.667 30.837 30.300 -0.216 0.000 0.984 64 R HN 0.840 nan 8.270 nan 0.000 0.448 65 G N 1.595 110.286 108.800 -0.181 0.000 2.442 65 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 65 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 65 G C 1.399 176.248 174.900 -0.086 0.000 1.141 65 G CA 1.081 46.110 45.100 -0.118 0.000 0.763 65 G HN 0.862 nan 8.290 nan 0.000 0.554 66 C N -0.473 118.782 119.300 -0.075 0.000 2.466 66 C HA 0.322 4.782 4.460 0.000 0.000 0.283 66 C C 2.116 177.076 174.990 -0.050 0.000 1.472 66 C CA 0.222 59.210 59.018 -0.049 0.000 1.765 66 C CB -0.432 27.287 27.740 -0.035 0.000 1.724 66 C HN 0.148 nan 8.230 nan 0.000 0.560 67 K N 0.802 121.159 120.400 -0.072 0.000 2.367 67 K HA 0.408 4.728 4.320 0.000 0.000 0.194 67 K C 0.432 176.989 176.600 -0.071 0.000 1.027 67 K CA 0.090 56.337 56.287 -0.066 0.000 1.075 67 K CB 0.118 32.566 32.500 -0.087 0.000 0.845 67 K HN 0.582 nan 8.250 nan 0.000 0.529 68 I N 1.339 121.860 120.570 -0.081 0.000 2.365 68 I HA 0.198 4.368 4.170 0.000 0.000 0.291 68 I C 1.721 177.800 176.117 -0.063 0.000 1.004 68 I CA -0.250 60.995 61.300 -0.091 0.000 1.311 68 I CB 1.549 39.492 38.000 -0.094 0.000 1.401 68 I HN -0.024 nan 8.210 nan 0.000 0.491 69 R N 5.979 126.422 120.500 -0.096 0.000 2.064 69 R HA 0.115 4.455 4.340 0.000 0.000 0.221 69 R C -0.363 175.999 176.300 0.104 0.000 1.136 69 R CA 0.976 57.067 56.100 -0.015 0.000 0.980 69 R CB 0.413 30.687 30.300 -0.043 0.000 0.876 69 R HN 0.607 nan 8.270 nan 0.000 0.437 70 F N -1.709 118.237 119.950 -0.007 0.000 2.713 70 F HA 0.536 5.063 4.527 0.000 0.000 0.311 70 F C -1.879 173.915 175.800 -0.009 0.000 1.141 70 F CA -1.490 56.504 58.000 -0.011 0.000 0.939 70 F CB 1.004 39.999 39.000 -0.009 0.000 1.325 70 F HN -0.287 nan 8.300 nan 0.000 0.453 71 L N 2.555 123.945 121.223 0.278 0.000 2.362 71 L HA 0.632 4.972 4.340 0.000 0.000 0.271 71 L C -0.788 176.239 176.870 0.261 0.000 1.002 71 L CA -0.724 54.220 54.840 0.175 0.000 0.818 71 L CB 2.182 44.283 42.059 0.070 0.000 1.298 71 L HN 0.609 nan 8.230 nan 0.000 0.420 72 I N 3.729 124.426 120.570 0.210 0.000 2.330 72 I HA 0.370 4.540 4.170 0.000 0.000 0.289 72 I C -0.514 175.648 176.117 0.075 0.000 1.001 72 I CA -0.354 61.035 61.300 0.147 0.000 1.193 72 I CB 1.068 39.162 38.000 0.157 0.000 1.345 72 I HN 0.331 nan 8.210 nan 0.000 0.461 73 L N 7.100 128.347 121.223 0.040 0.000 2.352 73 L HA 0.546 4.886 4.340 0.000 0.000 0.269 73 L C -2.135 174.727 176.870 -0.013 0.000 1.034 73 L CA -2.025 52.823 54.840 0.013 0.000 0.806 73 L CB 0.647 42.705 42.059 -0.002 0.000 1.244 73 L HN 0.304 nan 8.230 nan 0.000 0.447 74 P HA 0.187 nan 4.420 nan 0.000 0.264 74 P C -1.212 176.041 177.300 -0.080 0.000 1.183 74 P CA 0.428 63.483 63.100 -0.076 0.000 0.763 74 P CB 0.414 31.997 31.700 -0.194 0.000 0.807 75 D N 0.000 120.368 120.400 -0.054 0.000 6.856 75 D HA 0.000 4.640 4.640 0.000 0.000 0.175 75 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 75 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 75 D HN 0.000 nan 8.370 nan 0.000 0.683