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 1yu7_1_X DATA FIRST_RESID 13 DATA SEQUENCE LETFPLDVLV NTAAEDLPRG VDPSRKENHL SDEDFKAVFG MTRSAFANLP DATA SEQUENCE LYKQQNLKKE KGLF 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.887 176.870 0.028 0.000 1.165 13 L CA 0.000 54.848 54.840 0.014 0.000 0.813 13 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 14 E N 2.804 123.077 120.200 0.123 0.000 2.259 14 E HA 0.583 4.937 4.350 0.007 0.000 0.281 14 E C -0.628 175.979 176.600 0.012 0.000 1.027 14 E CA -0.512 55.903 56.400 0.024 0.000 0.838 14 E CB 1.139 30.908 29.700 0.116 0.000 1.066 14 E HN 0.533 nan 8.360 nan 0.000 0.401 15 T N 2.973 117.356 114.554 -0.285 0.000 2.859 15 T HA 0.540 4.894 4.350 0.007 0.000 0.281 15 T C -0.786 173.574 174.700 -0.566 0.000 1.005 15 T CA -0.490 61.488 62.100 -0.204 0.000 1.025 15 T CB 0.386 69.186 68.868 -0.114 0.000 0.977 15 T HN 0.225 nan 8.240 nan 0.000 0.458 16 F N 1.486 121.488 119.950 0.086 0.000 2.613 16 F HA 0.501 5.034 4.527 0.009 0.000 0.314 16 F C -2.327 173.501 175.800 0.047 0.000 1.075 16 F CA -2.608 55.423 58.000 0.053 0.000 0.945 16 F CB 1.256 40.278 39.000 0.037 0.000 1.310 16 F HN 0.317 nan 8.300 nan 0.000 0.467 17 P HA 0.016 nan 4.420 nan 0.000 0.267 17 P C 0.713 178.082 177.300 0.116 0.000 1.200 17 P CA -0.123 63.051 63.100 0.123 0.000 0.772 17 P CB 0.649 32.407 31.700 0.096 0.000 0.855 18 L N 2.859 124.125 121.223 0.070 0.000 2.043 18 L HA -0.222 4.122 4.340 0.007 0.000 0.212 18 L C 1.701 178.590 176.870 0.032 0.000 1.075 18 L CA 2.155 57.021 54.840 0.043 0.000 0.752 18 L CB -1.250 40.810 42.059 0.001 0.000 0.891 18 L HN 0.332 nan 8.230 nan 0.000 0.432 19 D N -1.448 118.969 120.400 0.027 0.000 2.178 19 D HA -0.160 4.484 4.640 0.007 0.000 0.201 19 D C 2.121 178.433 176.300 0.019 0.000 0.980 19 D CA 1.195 55.205 54.000 0.016 0.000 0.842 19 D CB 0.088 40.896 40.800 0.014 0.000 0.948 19 D HN 0.246 nan 8.370 nan 0.000 0.472 20 V N 0.208 120.145 119.914 0.037 0.000 2.358 20 V HA -0.178 3.946 4.120 0.007 0.000 0.246 20 V C 2.488 178.574 176.094 -0.013 0.000 1.047 20 V CA 1.144 63.454 62.300 0.017 0.000 1.035 20 V CB -0.356 31.502 31.823 0.058 0.000 0.658 20 V HN 0.306 nan 8.190 nan 0.000 0.452 21 L N -0.723 120.513 121.223 0.021 0.000 2.156 21 L HA -0.083 4.261 4.340 0.007 0.000 0.208 21 L C 2.311 179.186 176.870 0.008 0.000 1.095 21 L CA 0.782 55.628 54.840 0.010 0.000 0.770 21 L CB -0.454 41.650 42.059 0.075 0.000 0.914 21 L HN 0.200 nan 8.230 nan 0.000 0.439 22 V N -0.472 119.450 119.914 0.012 0.000 2.446 22 V HA -0.086 4.038 4.120 0.007 0.000 0.244 22 V C 1.608 177.705 176.094 0.004 0.000 1.039 22 V CA 1.361 63.668 62.300 0.011 0.000 1.045 22 V CB -0.271 31.553 31.823 0.001 0.000 0.681 22 V HN 0.478 nan 8.190 nan 0.000 0.459 23 N N -1.033 117.665 118.700 -0.003 0.000 2.205 23 N HA 0.070 4.813 4.740 0.007 0.000 0.201 23 N C 0.513 176.014 175.510 -0.015 0.000 1.128 23 N CA 0.122 53.169 53.050 -0.006 0.000 0.867 23 N CB 0.663 39.148 38.487 -0.003 0.000 0.996 23 N HN 0.332 nan 8.380 nan 0.000 0.503 24 T N 1.504 116.041 114.554 -0.029 0.000 2.901 24 T HA 0.320 4.674 4.350 0.007 0.000 0.301 24 T C 0.565 175.240 174.700 -0.042 0.000 1.012 24 T CA -0.401 61.673 62.100 -0.043 0.000 1.135 24 T CB 1.249 70.072 68.868 -0.076 0.000 0.936 24 T HN 0.159 nan 8.240 nan 0.000 0.539 25 A N 2.623 125.422 122.820 -0.035 0.000 2.531 25 A HA 0.486 4.810 4.320 0.007 0.000 0.236 25 A C 1.761 179.319 177.584 -0.043 0.000 1.062 25 A CA 0.046 52.065 52.037 -0.030 0.000 0.760 25 A CB -0.301 18.684 19.000 -0.024 0.000 0.995 25 A HN 1.072 nan 8.150 nan 0.000 0.501 26 A N 1.577 124.375 122.820 -0.037 0.000 1.903 26 A HA -0.207 4.117 4.320 0.007 0.000 0.219 26 A C 1.883 179.435 177.584 -0.053 0.000 1.191 26 A CA 1.956 53.965 52.037 -0.048 0.000 0.638 26 A CB -0.543 18.436 19.000 -0.036 0.000 0.823 26 A HN 0.972 nan 8.150 nan 0.000 0.451 27 E N -0.292 119.883 120.200 -0.041 0.000 2.409 27 E HA -0.172 4.182 4.350 0.007 0.000 0.198 27 E C -0.119 176.452 176.600 -0.048 0.000 1.024 27 E CA 1.336 57.713 56.400 -0.039 0.000 0.861 27 E CB -0.351 29.332 29.700 -0.028 0.000 0.788 27 E HN 0.589 nan 8.360 nan 0.000 0.521 28 D N 0.598 120.964 120.400 -0.057 0.000 2.431 28 D HA 0.130 4.774 4.640 0.007 0.000 0.213 28 D C 0.153 176.392 176.300 -0.103 0.000 1.130 28 D CA -0.426 53.535 54.000 -0.065 0.000 0.834 28 D CB 0.169 40.938 40.800 -0.052 0.000 0.985 28 D HN 0.093 nan 8.370 nan 0.000 0.504 29 L N 2.235 123.384 121.223 -0.122 0.000 2.490 29 L HA 0.189 4.532 4.340 0.007 0.000 0.274 29 L C -2.100 174.629 176.870 -0.234 0.000 1.201 29 L CA -1.015 53.710 54.840 -0.192 0.000 0.869 29 L CB 0.131 42.083 42.059 -0.178 0.000 1.123 29 L HN -0.232 nan 8.230 nan 0.000 0.484 30 P HA 0.004 nan 4.420 nan 0.000 0.264 30 P C -0.041 177.115 177.300 -0.240 0.000 1.183 30 P CA 0.043 62.928 63.100 -0.358 0.000 0.763 30 P CB 0.329 31.536 31.700 -0.821 0.000 0.807 31 R N 2.596 123.026 120.500 -0.117 0.000 2.159 31 R HA -0.106 4.238 4.340 0.007 0.000 0.237 31 R C 1.731 177.993 176.300 -0.063 0.000 1.131 31 R CA 1.946 58.001 56.100 -0.075 0.000 0.982 31 R CB -1.294 28.987 30.300 -0.032 0.000 0.868 31 R HN 0.530 nan 8.270 nan 0.000 0.453 32 G N 1.078 109.857 108.800 -0.035 0.000 2.813 32 G HA2 0.100 4.064 3.960 0.007 0.000 0.209 32 G HA3 0.100 4.064 3.960 0.007 0.000 0.209 32 G C 0.218 175.058 174.900 -0.100 0.000 1.150 32 G CA -0.182 44.925 45.100 0.012 0.000 0.785 32 G HN 0.109 nan 8.290 nan 0.000 0.535 33 V N 1.699 121.425 119.914 -0.314 0.000 2.488 33 V HA 0.121 4.245 4.120 0.007 0.000 0.277 33 V C -0.188 175.720 176.094 -0.309 0.000 1.046 33 V CA -0.973 60.916 62.300 -0.685 0.000 0.986 33 V CB 1.524 32.978 31.823 -0.615 0.000 0.989 33 V HN 0.170 nan 8.190 nan 0.000 0.475 34 D N 7.401 127.739 120.400 -0.103 0.000 2.338 34 D HA 0.172 4.815 4.640 0.007 0.000 0.255 34 D C -1.576 174.726 176.300 0.002 0.000 1.237 34 D CA -1.987 52.044 54.000 0.052 0.000 0.883 34 D CB 1.869 42.782 40.800 0.188 0.000 1.087 34 D HN 0.235 nan 8.370 nan 0.000 0.485 35 P HA -0.066 nan 4.420 nan 0.000 0.221 35 P C 0.838 178.085 177.300 -0.087 0.000 1.145 35 P CA 0.758 63.811 63.100 -0.078 0.000 0.795 35 P CB 0.372 32.016 31.700 -0.094 0.000 0.775 36 S N -1.300 114.363 115.700 -0.061 0.000 2.558 36 S HA 0.127 4.601 4.470 0.007 0.000 0.217 36 S C 0.933 175.539 174.600 0.010 0.000 0.975 36 S CA 0.309 58.461 58.200 -0.081 0.000 0.912 36 S CB -0.079 63.084 63.200 -0.061 0.000 0.776 36 S HN 0.064 nan 8.310 nan 0.000 0.526 37 R N 0.756 121.302 120.500 0.076 0.000 2.718 37 R HA 0.291 4.635 4.340 0.007 0.000 0.307 37 R C 0.200 176.636 176.300 0.226 0.000 1.244 37 R CA -0.186 55.999 56.100 0.142 0.000 1.348 37 R CB -0.031 30.343 30.300 0.124 0.000 1.304 37 R HN 0.198 nan 8.270 nan 0.000 0.663 38 K N 1.175 121.692 120.400 0.195 0.000 2.152 38 K HA -0.192 4.132 4.320 0.007 0.000 0.206 38 K C 1.711 178.485 176.600 0.290 0.000 1.048 38 K CA 1.649 58.081 56.287 0.241 0.000 0.933 38 K CB 0.315 32.898 32.500 0.137 0.000 0.721 38 K HN 0.301 nan 8.250 nan 0.000 0.447 39 E N 1.129 121.481 120.200 0.252 0.000 2.204 39 E HA -0.216 4.138 4.350 0.007 0.000 0.195 39 E C 1.074 177.837 176.600 0.272 0.000 0.990 39 E CA 1.216 57.791 56.400 0.292 0.000 0.821 39 E CB -0.354 29.428 29.700 0.136 0.000 0.750 39 E HN 0.216 nan 8.360 nan 0.000 0.477 40 N N 0.754 119.527 118.700 0.123 0.000 2.453 40 N HA -0.090 4.654 4.740 0.007 0.000 0.183 40 N C 1.088 176.470 175.510 -0.213 0.000 1.041 40 N CA 0.819 53.811 53.050 -0.097 0.000 0.900 40 N CB -0.287 38.060 38.487 -0.233 0.000 0.961 40 N HN 0.454 nan 8.380 nan 0.000 0.443 41 H N -0.562 118.598 119.070 0.150 0.000 2.529 41 H HA 0.222 4.782 4.556 0.007 0.000 0.277 41 H C 0.347 175.782 175.328 0.178 0.000 1.004 41 H CA -0.134 56.019 56.048 0.176 0.000 1.167 41 H CB 0.858 30.774 29.762 0.257 0.000 1.445 41 H HN 0.097 nan 8.280 nan 0.000 0.554 42 L N 1.830 123.201 121.223 0.245 0.000 2.418 42 L HA 0.101 4.445 4.340 0.007 0.000 0.265 42 L C 1.020 177.980 176.870 0.150 0.000 1.143 42 L CA -0.523 54.445 54.840 0.214 0.000 0.809 42 L CB 1.053 43.271 42.059 0.264 0.000 1.124 42 L HN 0.147 nan 8.230 nan 0.000 0.456 43 S N -0.194 115.571 115.700 0.109 0.000 2.589 43 S HA 0.025 4.499 4.470 0.007 0.000 0.265 43 S C 0.556 175.215 174.600 0.099 0.000 1.342 43 S CA -0.681 57.559 58.200 0.066 0.000 1.005 43 S CB 0.884 64.109 63.200 0.042 0.000 0.909 43 S HN 0.590 nan 8.310 nan 0.000 0.555 44 D N 1.022 121.456 120.400 0.058 0.000 2.123 44 D HA -0.098 4.546 4.640 0.007 0.000 0.196 44 D C 1.880 178.249 176.300 0.115 0.000 0.992 44 D CA 1.707 55.750 54.000 0.071 0.000 0.833 44 D CB -0.371 40.440 40.800 0.018 0.000 0.954 44 D HN 0.795 nan 8.370 nan 0.000 0.455 45 E N 0.274 120.519 120.200 0.075 0.000 2.077 45 E HA -0.161 4.193 4.350 0.007 0.000 0.193 45 E C 1.529 178.172 176.600 0.071 0.000 0.989 45 E CA 1.011 57.448 56.400 0.063 0.000 0.800 45 E CB 0.055 29.776 29.700 0.035 0.000 0.746 45 E HN 0.223 nan 8.360 nan 0.000 0.452 46 D N -0.106 120.341 120.400 0.078 0.000 2.149 46 D HA -0.113 4.531 4.640 0.007 0.000 0.201 46 D C 1.560 177.897 176.300 0.062 0.000 0.972 46 D CA 0.550 54.580 54.000 0.050 0.000 0.835 46 D CB -0.225 40.606 40.800 0.052 0.000 0.966 46 D HN 0.075 nan 8.370 nan 0.000 0.476 47 F N 1.694 121.667 119.950 0.038 0.000 2.134 47 F HA -0.163 4.368 4.527 0.007 0.000 0.299 47 F C 2.254 178.110 175.800 0.094 0.000 1.097 47 F CA 1.404 59.469 58.000 0.109 0.000 1.264 47 F CB 0.137 39.188 39.000 0.084 0.000 1.001 47 F HN -0.205 nan 8.300 nan 0.000 0.479 48 K N 0.266 120.826 120.400 0.266 0.000 2.026 48 K HA -0.175 4.149 4.320 0.007 0.000 0.208 48 K C 2.213 178.827 176.600 0.024 0.000 1.048 48 K CA 1.333 57.719 56.287 0.166 0.000 0.929 48 K CB -0.442 32.136 32.500 0.130 0.000 0.713 48 K HN 0.296 nan 8.250 nan 0.000 0.439 49 A N 0.386 123.194 122.820 -0.020 0.000 1.902 49 A HA -0.093 4.231 4.320 0.007 0.000 0.217 49 A C 2.202 179.679 177.584 -0.179 0.000 1.181 49 A CA 1.629 53.621 52.037 -0.075 0.000 0.623 49 A CB -0.466 18.498 19.000 -0.061 0.000 0.818 49 A HN 0.189 nan 8.150 nan 0.000 0.443 50 V N -1.956 117.769 119.914 -0.316 0.000 2.346 50 V HA -0.096 4.028 4.120 0.007 0.000 0.244 50 V C 2.073 177.688 176.094 -0.797 0.000 1.037 50 V CA 1.733 63.664 62.300 -0.614 0.000 1.029 50 V CB -0.720 30.570 31.823 -0.888 0.000 0.663 50 V HN 0.555 nan 8.190 nan 0.000 0.454 51 F N 0.151 119.841 119.950 -0.433 0.000 2.678 51 F HA 0.449 4.979 4.527 0.005 0.000 0.291 51 F C 1.979 177.685 175.800 -0.156 0.000 1.123 51 F CA 0.646 58.407 58.000 -0.398 0.000 1.395 51 F CB -0.424 38.066 39.000 -0.850 0.000 1.121 51 F HN 0.244 nan 8.300 nan 0.000 0.592 52 G N 1.537 110.359 108.800 0.037 0.000 2.153 52 G HA2 -0.307 3.657 3.960 0.007 0.000 0.252 52 G HA3 -0.307 3.657 3.960 0.007 0.000 0.252 52 G C 0.153 175.133 174.900 0.133 0.000 0.994 52 G CA 0.730 45.874 45.100 0.073 0.000 0.698 52 G HN 0.422 nan 8.290 nan 0.000 0.521 53 M N -1.956 117.772 119.600 0.214 0.000 2.755 53 M HA 0.739 5.223 4.480 0.007 0.000 0.273 53 M C 0.257 176.750 176.300 0.321 0.000 1.278 53 M CA -0.401 55.037 55.300 0.231 0.000 0.819 53 M CB 1.033 33.774 32.600 0.235 0.000 1.694 53 M HN 0.538 nan 8.290 nan 0.000 0.460 54 T N -1.406 113.279 114.554 0.218 0.000 2.813 54 T HA 0.380 4.734 4.350 0.007 0.000 0.297 54 T C 0.768 175.553 174.700 0.141 0.000 1.036 54 T CA -0.379 61.809 62.100 0.148 0.000 1.044 54 T CB 1.044 69.945 68.868 0.055 0.000 0.993 54 T HN 0.821 nan 8.240 nan 0.000 0.535 55 R N 0.361 120.746 120.500 -0.191 0.000 2.096 55 R HA -0.069 4.275 4.340 0.007 0.000 0.235 55 R C 2.879 179.138 176.300 -0.068 0.000 1.127 55 R CA 1.348 57.193 56.100 -0.425 0.000 0.968 55 R CB -0.646 29.250 30.300 -0.673 0.000 0.861 55 R HN 0.760 nan 8.270 nan 0.000 0.440 56 S N 0.507 116.179 115.700 -0.048 0.000 2.368 56 S HA -0.118 4.356 4.470 0.007 0.000 0.224 56 S C 2.079 176.698 174.600 0.031 0.000 1.029 56 S CA 1.168 59.361 58.200 -0.012 0.000 0.988 56 S CB -0.093 63.095 63.200 -0.021 0.000 0.838 56 S HN 0.422 nan 8.310 nan 0.000 0.462 57 A N 0.516 123.378 122.820 0.069 0.000 1.902 57 A HA 0.014 4.338 4.320 0.007 0.000 0.217 57 A C 1.988 179.631 177.584 0.097 0.000 1.181 57 A CA 1.557 53.641 52.037 0.078 0.000 0.623 57 A CB -1.093 17.968 19.000 0.103 0.000 0.818 57 A HN 0.673 nan 8.150 nan 0.000 0.443 58 F N 1.019 120.986 119.950 0.029 0.000 2.134 58 F HA -0.062 4.468 4.527 0.005 0.000 0.299 58 F C 2.443 178.215 175.800 -0.046 0.000 1.097 58 F CA 1.243 59.242 58.000 -0.003 0.000 1.264 58 F CB -0.344 38.694 39.000 0.063 0.000 1.001 58 F HN 0.228 nan 8.300 nan 0.000 0.479 59 A N -0.152 122.676 122.820 0.014 0.000 2.121 59 A HA -0.144 4.179 4.320 0.007 0.000 0.218 59 A C 1.720 179.227 177.584 -0.127 0.000 1.154 59 A CA 1.566 53.554 52.037 -0.083 0.000 0.679 59 A CB -0.724 18.271 19.000 -0.008 0.000 0.795 59 A HN 0.474 nan 8.150 nan 0.000 0.458 60 N N -0.377 118.262 118.700 -0.101 0.000 2.412 60 N HA 0.150 4.894 4.740 0.007 0.000 0.184 60 N C 0.216 175.647 175.510 -0.133 0.000 1.101 60 N CA 0.172 53.168 53.050 -0.089 0.000 0.881 60 N CB -0.190 38.269 38.487 -0.047 0.000 0.969 60 N HN 0.451 nan 8.380 nan 0.000 0.459 61 L N 1.423 122.513 121.223 -0.221 0.000 2.436 61 L HA 0.250 4.594 4.340 0.007 0.000 0.265 61 L C -1.886 174.808 176.870 -0.293 0.000 1.168 61 L CA -1.637 53.040 54.840 -0.272 0.000 0.815 61 L CB 0.240 42.062 42.059 -0.396 0.000 1.109 61 L HN -0.176 nan 8.230 nan 0.000 0.462 62 P HA -0.061 nan 4.420 nan 0.000 0.267 62 P C 0.424 177.527 177.300 -0.329 0.000 1.200 62 P CA -0.284 62.664 63.100 -0.253 0.000 0.772 62 P CB 0.583 32.129 31.700 -0.258 0.000 0.855 63 L N 4.260 125.388 121.223 -0.158 0.000 2.079 63 L HA -0.218 4.126 4.340 0.007 0.000 0.210 63 L C 2.163 178.978 176.870 -0.092 0.000 1.081 63 L CA 1.921 56.692 54.840 -0.114 0.000 0.752 63 L CB -1.597 40.459 42.059 -0.005 0.000 0.896 63 L HN 0.493 nan 8.230 nan 0.000 0.433 64 Y N -0.848 119.438 120.300 -0.024 0.000 2.274 64 Y HA -0.189 4.364 4.550 0.006 0.000 0.290 64 Y C 2.372 178.259 175.900 -0.021 0.000 1.145 64 Y CA 1.764 59.858 58.100 -0.009 0.000 1.203 64 Y CB -0.848 37.604 38.460 -0.013 0.000 0.984 64 Y HN 0.122 nan 8.280 nan 0.000 0.533 65 K N 0.604 120.458 120.400 -0.910 0.000 2.116 65 K HA -0.075 4.249 4.320 0.007 0.000 0.203 65 K C 2.084 178.516 176.600 -0.281 0.000 1.052 65 K CA 1.468 57.390 56.287 -0.608 0.000 0.952 65 K CB -0.229 31.832 32.500 -0.731 0.000 0.729 65 K HN 0.584 nan 8.250 nan 0.000 0.446 66 Q N 0.046 119.626 119.800 -0.368 0.000 2.061 66 Q HA -0.211 4.132 4.340 0.007 0.000 0.204 66 Q C 2.192 178.249 176.000 0.095 0.000 0.984 66 Q CA 1.888 57.469 55.803 -0.370 0.000 0.846 66 Q CB -0.106 28.293 28.738 -0.565 0.000 0.902 66 Q HN 0.438 nan 8.270 nan 0.000 0.421 67 Q N 0.219 120.078 119.800 0.098 0.000 2.050 67 Q HA -0.159 4.185 4.340 0.007 0.000 0.202 67 Q C 1.862 177.940 176.000 0.130 0.000 0.980 67 Q CA 1.211 57.157 55.803 0.239 0.000 0.840 67 Q CB -0.100 28.783 28.738 0.242 0.000 0.898 67 Q HN 0.361 nan 8.270 nan 0.000 0.424 68 N N 0.670 119.409 118.700 0.064 0.000 2.120 68 N HA -0.116 4.628 4.740 0.007 0.000 0.188 68 N C 1.811 177.376 175.510 0.091 0.000 1.024 68 N CA 0.967 54.042 53.050 0.042 0.000 0.852 68 N CB -0.262 38.270 38.487 0.074 0.000 1.003 68 N HN 0.190 nan 8.380 nan 0.000 0.424 69 L N 0.984 122.303 121.223 0.159 0.000 2.017 69 L HA -0.138 4.206 4.340 0.007 0.000 0.208 69 L C 2.168 179.201 176.870 0.273 0.000 1.073 69 L CA 1.258 56.240 54.840 0.236 0.000 0.745 69 L CB -0.265 42.029 42.059 0.391 0.000 0.894 69 L HN 0.121 nan 8.230 nan 0.000 0.432 70 K N 0.031 120.652 120.400 0.369 0.000 2.097 70 K HA -0.188 4.136 4.320 0.007 0.000 0.206 70 K C 2.116 178.860 176.600 0.241 0.000 1.049 70 K CA 1.294 57.800 56.287 0.365 0.000 0.933 70 K CB -0.046 32.728 32.500 0.456 0.000 0.717 70 K HN 0.241 nan 8.250 nan 0.000 0.442 71 K N 0.699 121.197 120.400 0.164 0.000 2.032 71 K HA -0.147 4.177 4.320 0.007 0.000 0.209 71 K C 1.940 178.571 176.600 0.052 0.000 1.048 71 K CA 1.285 57.611 56.287 0.065 0.000 0.927 71 K CB 0.017 32.443 32.500 -0.124 0.000 0.712 71 K HN 0.104 nan 8.250 nan 0.000 0.441 72 E N 0.990 121.214 120.200 0.039 0.000 2.150 72 E HA -0.144 4.210 4.350 0.007 0.000 0.193 72 E C 1.342 177.945 176.600 0.005 0.000 0.985 72 E CA 1.177 57.587 56.400 0.017 0.000 0.814 72 E CB 0.009 29.717 29.700 0.013 0.000 0.752 72 E HN 0.306 nan 8.360 nan 0.000 0.466 73 K N -0.330 120.075 120.400 0.007 0.000 2.444 73 K HA 0.140 4.464 4.320 0.007 0.000 0.193 73 K C 0.899 177.490 176.600 -0.016 0.000 1.024 73 K CA 0.462 56.720 56.287 -0.049 0.000 1.077 73 K CB 0.444 32.855 32.500 -0.149 0.000 0.833 73 K HN 0.178 nan 8.250 nan 0.000 0.517 74 G N 1.417 110.241 108.800 0.040 0.000 2.153 74 G HA2 -0.261 3.703 3.960 0.007 0.000 0.252 74 G HA3 -0.261 3.703 3.960 0.007 0.000 0.252 74 G C 0.445 175.397 174.900 0.086 0.000 0.994 74 G CA 0.067 45.202 45.100 0.058 0.000 0.698 74 G HN 0.321 nan 8.290 nan 0.000 0.521 75 L N -0.987 120.315 121.223 0.133 0.000 2.808 75 L HA 0.458 4.802 4.340 0.007 0.000 0.246 75 L C 1.366 178.364 176.870 0.213 0.000 1.153 75 L CA -0.686 54.248 54.840 0.157 0.000 0.956 75 L CB -0.002 42.165 42.059 0.180 0.000 1.270 75 L HN 0.267 nan 8.230 nan 0.000 0.528 76 F N 0.000 120.004 119.950 0.090 0.000 2.286 76 F HA 0.000 4.528 4.527 0.001 0.000 0.279 76 F CA 0.000 58.054 58.000 0.089 0.000 1.383 76 F CB 0.000 39.047 39.000 0.078 0.000 1.145 76 F HN 0.000 nan 8.300 nan 0.000 0.574