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 2rjy_1_A DATA FIRST_RESID 13 DATA SEQUENCE LETFPLDVLV NTAAEDLPRG VDPSRKENHL SDEDFKAVFG MTRSAFANLP DATA SEQUENCE LWKQQNLKKE 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 0.000 176.928 176.870 0.097 0.000 1.165 13 L CA 0.000 54.883 54.840 0.071 0.000 0.813 13 L CB 0.000 42.074 42.059 0.024 0.000 0.961 14 E N 1.143 121.450 120.200 0.178 0.000 2.413 14 E HA 0.290 4.645 4.350 0.008 0.000 0.263 14 E C -0.305 176.335 176.600 0.067 0.000 1.015 14 E CA 0.147 56.580 56.400 0.055 0.000 0.916 14 E CB 0.870 30.618 29.700 0.080 0.000 0.947 14 E HN 0.556 nan 8.360 nan 0.000 0.440 15 T N -0.248 114.160 114.554 -0.244 0.000 2.918 15 T HA 0.678 5.032 4.350 0.008 0.000 0.286 15 T C -0.608 173.743 174.700 -0.582 0.000 1.026 15 T CA -0.773 61.231 62.100 -0.160 0.000 1.031 15 T CB 0.697 69.522 68.868 -0.072 0.000 1.046 15 T HN 0.271 nan 8.240 nan 0.000 0.479 16 F N 0.029 120.029 119.950 0.084 0.000 2.613 16 F HA 0.587 5.120 4.527 0.010 0.000 0.310 16 F C -2.566 173.263 175.800 0.047 0.000 1.085 16 F CA -2.535 55.495 58.000 0.051 0.000 0.945 16 F CB 1.641 40.662 39.000 0.036 0.000 1.298 16 F HN 0.394 nan 8.300 nan 0.000 0.455 17 P HA 0.026 nan 4.420 nan 0.000 0.267 17 P C 0.745 178.114 177.300 0.116 0.000 1.200 17 P CA -0.113 63.059 63.100 0.120 0.000 0.772 17 P CB 0.646 32.400 31.700 0.091 0.000 0.855 18 L N 3.000 124.266 121.223 0.072 0.000 2.013 18 L HA -0.239 4.105 4.340 0.008 0.000 0.212 18 L C 1.705 178.595 176.870 0.034 0.000 1.073 18 L CA 2.178 57.045 54.840 0.045 0.000 0.753 18 L CB -1.263 40.797 42.059 0.001 0.000 0.890 18 L HN 0.334 nan 8.230 nan 0.000 0.432 19 D N -1.423 118.993 120.400 0.028 0.000 2.178 19 D HA -0.162 4.483 4.640 0.008 0.000 0.201 19 D C 2.107 178.420 176.300 0.021 0.000 0.980 19 D CA 1.243 55.254 54.000 0.017 0.000 0.842 19 D CB 0.073 40.882 40.800 0.014 0.000 0.948 19 D HN 0.259 nan 8.370 nan 0.000 0.472 20 V N 0.186 120.124 119.914 0.040 0.000 2.379 20 V HA -0.165 3.959 4.120 0.008 0.000 0.245 20 V C 2.503 178.592 176.094 -0.008 0.000 1.044 20 V CA 1.061 63.374 62.300 0.022 0.000 1.036 20 V CB -0.346 31.515 31.823 0.063 0.000 0.664 20 V HN 0.302 nan 8.190 nan 0.000 0.453 21 L N -0.645 120.593 121.223 0.025 0.000 2.141 21 L HA -0.101 4.243 4.340 0.008 0.000 0.209 21 L C 2.340 179.215 176.870 0.009 0.000 1.094 21 L CA 0.889 55.736 54.840 0.013 0.000 0.763 21 L CB -0.459 41.647 42.059 0.078 0.000 0.908 21 L HN 0.206 nan 8.230 nan 0.000 0.437 22 V N -0.963 118.959 119.914 0.014 0.000 2.446 22 V HA -0.081 4.044 4.120 0.008 0.000 0.244 22 V C 0.865 176.962 176.094 0.005 0.000 1.039 22 V CA 1.140 63.448 62.300 0.013 0.000 1.045 22 V CB -0.271 31.555 31.823 0.005 0.000 0.681 22 V HN 0.446 nan 8.190 nan 0.000 0.459 23 N N 1.033 119.732 118.700 -0.002 0.000 2.908 23 N HA 0.259 5.004 4.740 0.008 0.000 0.316 23 N C -0.507 174.993 175.510 -0.016 0.000 1.619 23 N CA 0.180 53.227 53.050 -0.006 0.000 1.045 23 N CB 1.126 39.612 38.487 -0.002 0.000 1.357 23 N HN 0.321 nan 8.380 nan 0.000 0.501 24 T N -0.122 114.416 114.554 -0.026 0.000 2.916 24 T HA 0.487 4.841 4.350 0.008 0.000 0.298 24 T C -0.068 174.609 174.700 -0.039 0.000 1.031 24 T CA -0.577 61.498 62.100 -0.042 0.000 0.993 24 T CB 2.303 71.126 68.868 -0.075 0.000 1.045 24 T HN 0.272 nan 8.240 nan 0.000 0.454 25 A N 1.756 124.555 122.820 -0.036 0.000 2.445 25 A HA 0.632 4.956 4.320 0.008 0.000 0.242 25 A C 1.712 179.270 177.584 -0.044 0.000 1.075 25 A CA 0.189 52.208 52.037 -0.031 0.000 0.777 25 A CB -0.213 18.772 19.000 -0.025 0.000 1.013 25 A HN 1.137 nan 8.150 nan 0.000 0.493 26 A N 1.147 123.944 122.820 -0.039 0.000 1.903 26 A HA -0.236 4.088 4.320 0.008 0.000 0.219 26 A C 1.864 179.415 177.584 -0.055 0.000 1.191 26 A CA 2.493 54.501 52.037 -0.050 0.000 0.638 26 A CB -0.654 18.323 19.000 -0.039 0.000 0.823 26 A HN 1.033 nan 8.150 nan 0.000 0.451 27 E N 0.326 120.500 120.200 -0.043 0.000 2.204 27 E HA -0.168 4.187 4.350 0.008 0.000 0.195 27 E C 0.840 177.409 176.600 -0.051 0.000 0.990 27 E CA 1.635 58.010 56.400 -0.042 0.000 0.821 27 E CB -0.266 29.416 29.700 -0.030 0.000 0.750 27 E HN 0.575 nan 8.360 nan 0.000 0.477 28 D N -0.233 120.132 120.400 -0.058 0.000 2.350 28 D HA 0.045 4.689 4.640 0.008 0.000 0.213 28 D C 0.279 176.516 176.300 -0.106 0.000 1.031 28 D CA -0.062 53.897 54.000 -0.068 0.000 0.861 28 D CB 0.029 40.796 40.800 -0.056 0.000 0.926 28 D HN 0.242 nan 8.370 nan 0.000 0.520 29 L N 2.051 123.200 121.223 -0.123 0.000 2.514 29 L HA 0.048 4.393 4.340 0.008 0.000 0.280 29 L C -1.820 174.911 176.870 -0.231 0.000 1.223 29 L CA -1.041 53.684 54.840 -0.191 0.000 0.864 29 L CB 0.205 42.160 42.059 -0.173 0.000 1.118 29 L HN -0.245 nan 8.230 nan 0.000 0.494 30 P HA -0.004 nan 4.420 nan 0.000 0.266 30 P C 0.136 177.297 177.300 -0.231 0.000 1.195 30 P CA -0.166 62.718 63.100 -0.360 0.000 0.768 30 P CB 0.431 31.627 31.700 -0.839 0.000 0.838 31 R N 2.122 122.557 120.500 -0.107 0.000 2.127 31 R HA -0.095 4.249 4.340 0.008 0.000 0.238 31 R C 1.658 177.926 176.300 -0.054 0.000 1.134 31 R CA 1.893 57.954 56.100 -0.065 0.000 0.975 31 R CB -1.383 28.905 30.300 -0.021 0.000 0.865 31 R HN 0.523 nan 8.270 nan 0.000 0.447 32 G N 1.087 109.880 108.800 -0.012 0.000 3.026 32 G HA2 0.169 4.134 3.960 0.008 0.000 0.208 32 G HA3 0.169 4.134 3.960 0.008 0.000 0.208 32 G C -0.101 174.713 174.900 -0.144 0.000 1.169 32 G CA -0.235 44.886 45.100 0.035 0.000 0.788 32 G HN 0.109 nan 8.290 nan 0.000 0.533 33 V N 1.020 120.732 119.914 -0.338 0.000 2.398 33 V HA 0.212 4.337 4.120 0.008 0.000 0.286 33 V C -0.650 175.232 176.094 -0.354 0.000 1.026 33 V CA -1.227 60.635 62.300 -0.730 0.000 0.868 33 V CB 1.844 33.345 31.823 -0.536 0.000 0.982 33 V HN 0.142 nan 8.190 nan 0.000 0.443 34 D N 7.928 128.221 120.400 -0.177 0.000 2.338 34 D HA 0.174 4.819 4.640 0.008 0.000 0.255 34 D C -1.108 175.201 176.300 0.015 0.000 1.237 34 D CA -1.976 52.051 54.000 0.046 0.000 0.883 34 D CB 1.854 42.778 40.800 0.208 0.000 1.087 34 D HN 0.266 nan 8.370 nan 0.000 0.485 35 P HA -0.089 nan 4.420 nan 0.000 0.225 35 P C 0.707 177.968 177.300 -0.066 0.000 1.148 35 P CA 0.549 63.612 63.100 -0.061 0.000 0.779 35 P CB 0.415 32.063 31.700 -0.086 0.000 0.780 36 S N -0.685 114.992 115.700 -0.039 0.000 2.548 36 S HA 0.139 4.614 4.470 0.008 0.000 0.215 36 S C 1.011 175.631 174.600 0.034 0.000 0.976 36 S CA 0.093 58.261 58.200 -0.053 0.000 0.908 36 S CB 0.014 63.192 63.200 -0.037 0.000 0.781 36 S HN 0.118 nan 8.310 nan 0.000 0.519 37 R N 0.781 121.337 120.500 0.094 0.000 2.718 37 R HA 0.301 4.645 4.340 0.008 0.000 0.307 37 R C 0.139 176.577 176.300 0.230 0.000 1.244 37 R CA -0.204 55.986 56.100 0.150 0.000 1.348 37 R CB -0.080 30.296 30.300 0.126 0.000 1.304 37 R HN 0.188 nan 8.270 nan 0.000 0.663 38 K N 1.206 121.731 120.400 0.207 0.000 2.152 38 K HA -0.192 4.133 4.320 0.008 0.000 0.206 38 K C 1.714 178.480 176.600 0.277 0.000 1.048 38 K CA 1.665 58.105 56.287 0.254 0.000 0.933 38 K CB 0.316 32.910 32.500 0.156 0.000 0.721 38 K HN 0.311 nan 8.250 nan 0.000 0.447 39 E N 1.181 121.523 120.200 0.237 0.000 2.209 39 E HA -0.227 4.128 4.350 0.008 0.000 0.196 39 E C 1.037 177.783 176.600 0.243 0.000 0.993 39 E CA 1.259 57.820 56.400 0.268 0.000 0.819 39 E CB -0.367 29.383 29.700 0.084 0.000 0.745 39 E HN 0.231 nan 8.360 nan 0.000 0.477 40 N N 0.644 119.394 118.700 0.083 0.000 2.512 40 N HA -0.076 4.668 4.740 0.008 0.000 0.183 40 N C 0.872 176.203 175.510 -0.298 0.000 1.073 40 N CA 0.721 53.684 53.050 -0.145 0.000 0.911 40 N CB -0.206 38.116 38.487 -0.275 0.000 0.964 40 N HN 0.440 nan 8.380 nan 0.000 0.447 41 H N -0.536 118.621 119.070 0.145 0.000 2.520 41 H HA 0.254 4.815 4.556 0.008 0.000 0.284 41 H C 0.282 175.712 175.328 0.170 0.000 1.037 41 H CA -0.163 55.985 56.048 0.166 0.000 1.168 41 H CB 0.979 30.883 29.762 0.237 0.000 1.497 41 H HN 0.073 nan 8.280 nan 0.000 0.547 42 L N 1.806 123.163 121.223 0.223 0.000 2.357 42 L HA 0.143 4.488 4.340 0.008 0.000 0.273 42 L C 0.968 177.922 176.870 0.139 0.000 1.080 42 L CA -0.607 54.353 54.840 0.200 0.000 0.803 42 L CB 1.227 43.435 42.059 0.248 0.000 1.174 42 L HN 0.141 nan 8.230 nan 0.000 0.443 43 S N -0.182 115.578 115.700 0.101 0.000 2.589 43 S HA 0.016 4.491 4.470 0.008 0.000 0.265 43 S C 0.564 175.219 174.600 0.092 0.000 1.342 43 S CA -0.664 57.572 58.200 0.060 0.000 1.005 43 S CB 0.814 64.037 63.200 0.038 0.000 0.909 43 S HN 0.593 nan 8.310 nan 0.000 0.555 44 D N 0.681 121.111 120.400 0.051 0.000 2.149 44 D HA -0.137 4.508 4.640 0.008 0.000 0.198 44 D C 1.776 178.143 176.300 0.112 0.000 0.990 44 D CA 1.670 55.708 54.000 0.063 0.000 0.839 44 D CB -0.374 40.432 40.800 0.010 0.000 0.948 44 D HN 0.883 nan 8.370 nan 0.000 0.460 45 E N 0.529 120.773 120.200 0.074 0.000 2.051 45 E HA -0.189 4.165 4.350 0.008 0.000 0.192 45 E C 1.215 177.858 176.600 0.072 0.000 0.991 45 E CA 1.121 57.559 56.400 0.063 0.000 0.799 45 E CB 0.158 29.879 29.700 0.035 0.000 0.748 45 E HN 0.048 nan 8.360 nan 0.000 0.449 46 D N -0.182 120.264 120.400 0.077 0.000 2.144 46 D HA -0.130 4.515 4.640 0.008 0.000 0.200 46 D C 1.622 177.961 176.300 0.064 0.000 0.978 46 D CA 0.633 54.662 54.000 0.049 0.000 0.833 46 D CB -0.368 40.464 40.800 0.053 0.000 0.961 46 D HN 0.218 nan 8.370 nan 0.000 0.470 47 F N 1.742 121.713 119.950 0.035 0.000 2.102 47 F HA -0.180 4.352 4.527 0.008 0.000 0.298 47 F C 2.264 178.121 175.800 0.095 0.000 1.105 47 F CA 1.500 59.565 58.000 0.107 0.000 1.239 47 F CB 0.096 39.142 39.000 0.077 0.000 0.991 47 F HN -0.202 nan 8.300 nan 0.000 0.474 48 K N 0.332 120.907 120.400 0.291 0.000 2.057 48 K HA -0.179 4.146 4.320 0.008 0.000 0.207 48 K C 2.191 178.807 176.600 0.027 0.000 1.049 48 K CA 1.288 57.685 56.287 0.182 0.000 0.931 48 K CB -0.434 32.151 32.500 0.142 0.000 0.714 48 K HN 0.322 nan 8.250 nan 0.000 0.440 49 A N 0.561 123.371 122.820 -0.017 0.000 1.902 49 A HA -0.092 4.233 4.320 0.008 0.000 0.217 49 A C 2.214 179.690 177.584 -0.180 0.000 1.181 49 A CA 1.595 53.588 52.037 -0.074 0.000 0.623 49 A CB -0.495 18.469 19.000 -0.060 0.000 0.818 49 A HN 0.187 nan 8.150 nan 0.000 0.443 50 V N -1.826 117.899 119.914 -0.317 0.000 2.346 50 V HA -0.127 3.997 4.120 0.008 0.000 0.244 50 V C 2.126 177.740 176.094 -0.799 0.000 1.037 50 V CA 1.840 63.773 62.300 -0.611 0.000 1.029 50 V CB -0.746 30.543 31.823 -0.889 0.000 0.663 50 V HN 0.562 nan 8.190 nan 0.000 0.454 51 F N 0.093 119.792 119.950 -0.419 0.000 2.582 51 F HA 0.441 4.972 4.527 0.006 0.000 0.290 51 F C 1.987 177.692 175.800 -0.157 0.000 1.115 51 F CA 0.689 58.456 58.000 -0.389 0.000 1.445 51 F CB -0.453 38.054 39.000 -0.822 0.000 1.126 51 F HN 0.246 nan 8.300 nan 0.000 0.574 52 G N 1.438 110.258 108.800 0.032 0.000 2.153 52 G HA2 -0.302 3.663 3.960 0.008 0.000 0.252 52 G HA3 -0.302 3.663 3.960 0.008 0.000 0.252 52 G C 0.155 175.130 174.900 0.125 0.000 0.994 52 G CA 0.659 45.800 45.100 0.067 0.000 0.698 52 G HN 0.416 nan 8.290 nan 0.000 0.521 53 M N -1.747 117.976 119.600 0.204 0.000 2.683 53 M HA 0.739 5.223 4.480 0.008 0.000 0.274 53 M C 0.261 176.752 176.300 0.318 0.000 1.272 53 M CA -0.391 55.042 55.300 0.222 0.000 0.833 53 M CB 1.093 33.829 32.600 0.226 0.000 1.708 53 M HN 0.549 nan 8.290 nan 0.000 0.463 54 T N -1.350 113.332 114.554 0.213 0.000 2.813 54 T HA 0.367 4.722 4.350 0.008 0.000 0.297 54 T C 0.786 175.567 174.700 0.135 0.000 1.036 54 T CA -0.352 61.834 62.100 0.142 0.000 1.044 54 T CB 1.011 69.909 68.868 0.049 0.000 0.993 54 T HN 0.829 nan 8.240 nan 0.000 0.535 55 R N 0.422 120.796 120.500 -0.210 0.000 2.096 55 R HA -0.076 4.269 4.340 0.008 0.000 0.235 55 R C 2.872 179.125 176.300 -0.078 0.000 1.127 55 R CA 1.396 57.230 56.100 -0.444 0.000 0.968 55 R CB -0.659 29.226 30.300 -0.692 0.000 0.861 55 R HN 0.764 nan 8.270 nan 0.000 0.440 56 S N 0.472 116.138 115.700 -0.057 0.000 2.368 56 S HA -0.101 4.374 4.470 0.008 0.000 0.224 56 S C 2.075 176.686 174.600 0.019 0.000 1.029 56 S CA 1.099 59.285 58.200 -0.022 0.000 0.988 56 S CB -0.070 63.112 63.200 -0.030 0.000 0.838 56 S HN 0.419 nan 8.310 nan 0.000 0.462 57 A N 0.508 123.363 122.820 0.059 0.000 1.902 57 A HA 0.020 4.345 4.320 0.008 0.000 0.217 57 A C 1.978 179.613 177.584 0.085 0.000 1.181 57 A CA 1.524 53.601 52.037 0.066 0.000 0.623 57 A CB -1.073 17.983 19.000 0.094 0.000 0.818 57 A HN 0.671 nan 8.150 nan 0.000 0.443 58 F N 0.982 120.940 119.950 0.014 0.000 2.134 58 F HA -0.035 4.496 4.527 0.006 0.000 0.299 58 F C 2.463 178.218 175.800 -0.074 0.000 1.097 58 F CA 1.138 59.123 58.000 -0.025 0.000 1.264 58 F CB -0.350 38.677 39.000 0.045 0.000 1.001 58 F HN 0.231 nan 8.300 nan 0.000 0.479 59 A N -0.005 122.815 122.820 0.000 0.000 2.070 59 A HA -0.176 4.149 4.320 0.008 0.000 0.220 59 A C 1.759 179.252 177.584 -0.151 0.000 1.159 59 A CA 1.719 53.700 52.037 -0.093 0.000 0.656 59 A CB -0.742 18.244 19.000 -0.023 0.000 0.800 59 A HN 0.484 nan 8.150 nan 0.000 0.453 60 N N -0.372 118.251 118.700 -0.129 0.000 2.422 60 N HA 0.142 4.887 4.740 0.008 0.000 0.181 60 N C 0.283 175.683 175.510 -0.183 0.000 1.080 60 N CA 0.158 53.134 53.050 -0.123 0.000 0.893 60 N CB -0.218 38.226 38.487 -0.072 0.000 0.973 60 N HN 0.454 nan 8.380 nan 0.000 0.456 61 L N 1.473 122.525 121.223 -0.285 0.000 2.452 61 L HA 0.223 4.568 4.340 0.008 0.000 0.267 61 L C -1.895 174.722 176.870 -0.421 0.000 1.188 61 L CA -1.576 53.041 54.840 -0.371 0.000 0.821 61 L CB 0.160 41.917 42.059 -0.504 0.000 1.102 61 L HN -0.176 nan 8.230 nan 0.000 0.470 62 P HA -0.045 nan 4.420 nan 0.000 0.269 62 P C 0.423 177.378 177.300 -0.574 0.000 1.209 62 P CA -0.346 62.443 63.100 -0.519 0.000 0.776 62 P CB 0.596 31.835 31.700 -0.769 0.000 0.876 63 L N 4.368 125.413 121.223 -0.296 0.000 2.043 63 L HA -0.158 4.187 4.340 0.008 0.000 0.212 63 L C 1.905 178.707 176.870 -0.114 0.000 1.075 63 L CA 1.805 56.547 54.840 -0.163 0.000 0.752 63 L CB -1.444 40.612 42.059 -0.004 0.000 0.891 63 L HN 0.578 nan 8.230 nan 0.000 0.432 64 W N -0.730 120.557 121.300 -0.021 0.000 2.374 64 W HA -0.190 4.473 4.660 0.007 0.000 0.288 64 W C 2.009 178.516 176.519 -0.021 0.000 1.218 64 W CA 1.028 58.369 57.345 -0.007 0.000 1.245 64 W CB -0.981 28.472 29.460 -0.012 0.000 1.126 64 W HN 0.196 nan 8.180 nan 0.000 0.545 65 K N 1.125 121.072 120.400 -0.755 0.000 2.116 65 K HA -0.109 4.216 4.320 0.008 0.000 0.203 65 K C 2.282 178.700 176.600 -0.303 0.000 1.052 65 K CA 1.731 57.644 56.287 -0.624 0.000 0.952 65 K CB -0.649 31.217 32.500 -1.056 0.000 0.729 65 K HN 0.184 nan 8.250 nan 0.000 0.446 66 Q N 0.077 119.632 119.800 -0.408 0.000 2.061 66 Q HA -0.213 4.132 4.340 0.008 0.000 0.204 66 Q C 2.227 178.283 176.000 0.094 0.000 0.984 66 Q CA 1.923 57.501 55.803 -0.375 0.000 0.846 66 Q CB -0.128 28.262 28.738 -0.579 0.000 0.902 66 Q HN 0.446 nan 8.270 nan 0.000 0.421 67 Q N 0.186 120.054 119.800 0.112 0.000 2.050 67 Q HA -0.156 4.189 4.340 0.008 0.000 0.202 67 Q C 1.856 177.944 176.000 0.147 0.000 0.980 67 Q CA 1.194 57.155 55.803 0.264 0.000 0.840 67 Q CB -0.058 28.857 28.738 0.296 0.000 0.898 67 Q HN 0.362 nan 8.270 nan 0.000 0.424 68 N N 0.615 119.371 118.700 0.093 0.000 2.120 68 N HA -0.121 4.624 4.740 0.008 0.000 0.188 68 N C 1.776 177.347 175.510 0.103 0.000 1.024 68 N CA 0.975 54.065 53.050 0.066 0.000 0.852 68 N CB -0.254 38.311 38.487 0.130 0.000 1.003 68 N HN 0.194 nan 8.380 nan 0.000 0.424 69 L N 0.866 122.187 121.223 0.163 0.000 2.046 69 L HA -0.131 4.214 4.340 0.008 0.000 0.208 69 L C 2.121 179.152 176.870 0.267 0.000 1.077 69 L CA 1.223 56.202 54.840 0.232 0.000 0.747 69 L CB -0.233 42.051 42.059 0.375 0.000 0.896 69 L HN 0.124 nan 8.230 nan 0.000 0.432 70 K N -0.001 120.610 120.400 0.353 0.000 2.097 70 K HA -0.161 4.163 4.320 0.008 0.000 0.205 70 K C 2.099 178.841 176.600 0.238 0.000 1.050 70 K CA 1.132 57.629 56.287 0.351 0.000 0.938 70 K CB -0.004 32.761 32.500 0.442 0.000 0.718 70 K HN 0.222 nan 8.250 nan 0.000 0.442 71 K N 0.776 121.277 120.400 0.169 0.000 2.032 71 K HA -0.159 4.165 4.320 0.008 0.000 0.209 71 K C 1.938 178.576 176.600 0.064 0.000 1.048 71 K CA 1.387 57.722 56.287 0.081 0.000 0.927 71 K CB -0.005 32.428 32.500 -0.113 0.000 0.712 71 K HN 0.091 nan 8.250 nan 0.000 0.441 72 E N 1.058 121.285 120.200 0.045 0.000 2.153 72 E HA -0.167 4.188 4.350 0.008 0.000 0.194 72 E C 1.458 178.064 176.600 0.011 0.000 0.988 72 E CA 1.270 57.684 56.400 0.023 0.000 0.811 72 E CB -0.049 29.662 29.700 0.018 0.000 0.746 72 E HN 0.321 nan 8.360 nan 0.000 0.466 73 K N -0.390 120.017 120.400 0.012 0.000 2.487 73 K HA 0.114 4.438 4.320 0.008 0.000 0.192 73 K C 0.971 177.566 176.600 -0.007 0.000 1.027 73 K CA 0.484 56.747 56.287 -0.040 0.000 1.054 73 K CB 0.336 32.758 32.500 -0.131 0.000 0.824 73 K HN 0.213 nan 8.250 nan 0.000 0.510 74 G N 1.293 110.121 108.800 0.046 0.000 2.148 74 G HA2 -0.262 3.702 3.960 0.008 0.000 0.254 74 G HA3 -0.262 3.702 3.960 0.008 0.000 0.254 74 G C 0.484 175.437 174.900 0.090 0.000 0.981 74 G CA 0.054 45.191 45.100 0.062 0.000 0.670 74 G HN 0.308 nan 8.290 nan 0.000 0.528 75 L N -0.754 120.548 121.223 0.132 0.000 2.728 75 L HA 0.459 4.804 4.340 0.008 0.000 0.238 75 L C 1.388 178.387 176.870 0.214 0.000 1.143 75 L CA -0.668 54.266 54.840 0.156 0.000 0.937 75 L CB -0.026 42.140 42.059 0.178 0.000 1.225 75 L HN 0.271 nan 8.230 nan 0.000 0.507 76 F N 0.000 120.005 119.950 0.092 0.000 2.286 76 F HA 0.000 4.528 4.527 0.001 0.000 0.279 76 F CA 0.000 58.056 58.000 0.094 0.000 1.383 76 F CB 0.000 39.051 39.000 0.085 0.000 1.145 76 F HN 0.000 nan 8.300 nan 0.000 0.574