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 1vh6_1_A DATA FIRST_RESID 18 DATA SEQUENCE ATPGELTLXL YNGCLKFIRL AAQAIENDDX ERKNENLIKA QNIIQELNFT DATA SEQUENCE LNRNIELSAS XGAXYDYXYR RLVQANIKND TGXLAEVEGY VTDFRDAWKQ DATA SEQUENCE AI 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.579 177.584 -0.008 0.000 1.274 18 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 18 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 19 T N 4.314 118.860 114.554 -0.013 0.000 2.864 19 T HA 0.615 4.964 4.350 -0.001 0.000 0.299 19 T C -2.887 171.797 174.700 -0.026 0.000 1.011 19 T CA -1.011 61.078 62.100 -0.017 0.000 0.975 19 T CB 1.498 70.359 68.868 -0.012 0.000 0.962 19 T HN 0.518 nan 8.240 nan 0.000 0.448 20 P HA 0.259 nan 4.420 nan 0.000 0.261 20 P C 0.929 178.208 177.300 -0.036 0.000 1.203 20 P CA 0.628 63.697 63.100 -0.052 0.000 0.767 20 P CB 0.494 32.148 31.700 -0.078 0.000 0.785 21 G N 3.327 112.108 108.800 -0.031 0.000 2.296 21 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.188 21 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.188 21 G C 0.914 175.817 174.900 0.005 0.000 1.000 21 G CA 0.044 45.139 45.100 -0.009 0.000 0.672 21 G HN 0.458 nan 8.290 nan 0.000 0.483 22 E N 0.574 120.772 120.200 -0.003 0.000 2.070 22 E HA -0.105 4.244 4.350 -0.001 0.000 0.197 22 E C 2.457 179.060 176.600 0.005 0.000 1.004 22 E CA 1.435 57.837 56.400 0.003 0.000 0.805 22 E CB -0.222 29.475 29.700 -0.005 0.000 0.744 22 E HN 0.554 nan 8.360 nan 0.000 0.451 23 L N 0.786 122.004 121.223 -0.009 0.000 2.079 23 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 23 L C 2.512 179.370 176.870 -0.020 0.000 1.081 23 L CA 1.342 56.173 54.840 -0.015 0.000 0.752 23 L CB -0.717 41.326 42.059 -0.027 0.000 0.896 23 L HN 0.224 nan 8.230 nan 0.000 0.433 24 T N -0.199 114.347 114.554 -0.013 0.000 2.857 24 T HA -0.043 4.306 4.350 -0.001 0.000 0.266 24 T C 0.874 175.592 174.700 0.030 0.000 1.048 24 T CA 0.138 62.213 62.100 -0.041 0.000 1.139 24 T CB -0.156 68.715 68.868 0.004 0.000 0.874 24 T HN -0.016 nan 8.240 nan 0.000 0.455 28 Y N 1.792 122.091 120.300 -0.002 0.000 2.128 28 Y HA -0.192 4.356 4.550 -0.003 0.000 0.284 28 Y C 2.506 178.381 175.900 -0.042 0.000 1.154 28 Y CA 1.932 60.026 58.100 -0.010 0.000 1.149 28 Y CB -0.090 38.365 38.460 -0.007 0.000 0.976 28 Y HN 0.299 nan 8.280 nan 0.000 0.505 29 N N -0.237 118.527 118.700 0.108 0.000 2.142 29 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 29 N C 2.054 177.496 175.510 -0.113 0.000 1.023 29 N CA 1.270 54.319 53.050 -0.001 0.000 0.852 29 N CB -0.901 37.578 38.487 -0.013 0.000 0.998 29 N HN 0.448 nan 8.380 nan 0.000 0.424 30 G N 0.385 109.099 108.800 -0.143 0.000 2.421 30 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 30 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 30 G C 1.966 176.598 174.900 -0.447 0.000 1.171 30 G CA 1.013 45.897 45.100 -0.359 0.000 0.775 30 G HN 0.456 nan 8.290 nan 0.000 0.543 31 C N 0.194 119.433 119.300 -0.101 0.000 2.413 31 C HA 0.086 4.545 4.460 -0.001 0.000 0.277 31 C C 2.941 177.934 174.990 0.006 0.000 1.265 31 C CA 0.908 59.951 59.018 0.042 0.000 1.752 31 C CB -1.083 26.719 27.740 0.103 0.000 1.998 31 C HN 0.413 nan 8.230 nan 0.000 0.489 32 L N 0.641 121.842 121.223 -0.036 0.000 2.109 32 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 32 L C 2.741 179.566 176.870 -0.074 0.000 1.086 32 L CA 1.763 56.588 54.840 -0.026 0.000 0.760 32 L CB -0.742 41.306 42.059 -0.018 0.000 0.910 32 L HN 0.402 nan 8.230 nan 0.000 0.437 33 K N 0.792 121.066 120.400 -0.210 0.000 2.002 33 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 33 K C 2.153 178.684 176.600 -0.114 0.000 1.048 33 K CA 1.740 57.883 56.287 -0.241 0.000 0.930 33 K CB -0.289 31.939 32.500 -0.453 0.000 0.714 33 K HN 0.174 nan 8.250 nan 0.000 0.438 34 F N 1.087 121.049 119.950 0.020 0.000 2.216 34 F HA -0.134 4.393 4.527 -0.002 0.000 0.300 34 F C 2.257 178.067 175.800 0.017 0.000 1.085 34 F CA 0.390 58.400 58.000 0.016 0.000 1.326 34 F CB -0.110 38.900 39.000 0.015 0.000 1.027 34 F HN 0.001 nan 8.300 nan 0.000 0.497 35 I N 0.035 120.708 120.570 0.172 0.000 2.252 35 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 35 I C 2.394 178.557 176.117 0.076 0.000 1.102 35 I CA 1.290 62.655 61.300 0.108 0.000 1.385 35 I CB -0.396 37.650 38.000 0.076 0.000 1.064 35 I HN 0.073 nan 8.210 nan 0.000 0.414 36 R N 0.525 121.058 120.500 0.056 0.000 2.092 36 R HA -0.070 4.269 4.340 -0.001 0.000 0.231 36 R C 2.270 178.600 176.300 0.050 0.000 1.119 36 R CA 1.085 57.208 56.100 0.039 0.000 0.970 36 R CB -0.224 30.085 30.300 0.015 0.000 0.864 36 R HN 0.326 nan 8.270 nan 0.000 0.440 37 L N 0.022 121.292 121.223 0.078 0.000 2.201 37 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 37 L C 2.491 179.404 176.870 0.071 0.000 1.105 37 L CA 0.799 55.688 54.840 0.083 0.000 0.775 37 L CB -0.391 41.748 42.059 0.132 0.000 0.913 37 L HN 0.255 nan 8.230 nan 0.000 0.440 38 A N -0.063 122.803 122.820 0.077 0.000 1.929 38 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 38 A C 2.523 180.131 177.584 0.040 0.000 1.176 38 A CA 1.345 53.415 52.037 0.056 0.000 0.628 38 A CB -0.459 18.578 19.000 0.061 0.000 0.816 38 A HN 0.359 nan 8.150 nan 0.000 0.444 39 A N -0.481 122.362 122.820 0.039 0.000 1.930 39 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 39 A C 2.109 179.708 177.584 0.025 0.000 1.175 39 A CA 1.582 53.636 52.037 0.029 0.000 0.627 39 A CB -0.518 18.498 19.000 0.026 0.000 0.815 39 A HN 0.639 nan 8.150 nan 0.000 0.443 40 Q N -0.584 119.233 119.800 0.028 0.000 2.084 40 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 40 Q C 2.452 178.465 176.000 0.022 0.000 0.978 40 Q CA 1.389 57.206 55.803 0.024 0.000 0.844 40 Q CB -0.393 28.362 28.738 0.027 0.000 0.898 40 Q HN 0.678 nan 8.270 nan 0.000 0.426 41 A N 1.064 123.899 122.820 0.025 0.000 1.902 41 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 41 A C 2.062 179.655 177.584 0.016 0.000 1.181 41 A CA 1.209 53.258 52.037 0.020 0.000 0.623 41 A CB -0.701 18.312 19.000 0.021 0.000 0.818 41 A HN 0.314 nan 8.150 nan 0.000 0.443 42 I N -0.205 120.375 120.570 0.017 0.000 2.208 42 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 42 I C 2.401 178.525 176.117 0.012 0.000 1.097 42 I CA 1.693 63.001 61.300 0.014 0.000 1.363 42 I CB -0.571 37.437 38.000 0.015 0.000 1.051 42 I HN 0.436 nan 8.210 nan 0.000 0.413 43 E N 0.873 121.081 120.200 0.012 0.000 2.150 43 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 43 E C 0.982 177.587 176.600 0.009 0.000 0.985 43 E CA 0.863 57.269 56.400 0.011 0.000 0.814 43 E CB -0.186 29.520 29.700 0.011 0.000 0.752 43 E HN 0.516 nan 8.360 nan 0.000 0.466 44 N N 1.322 120.028 118.700 0.010 0.000 2.313 44 N HA -0.022 4.717 4.740 -0.001 0.000 0.207 44 N C -0.636 174.879 175.510 0.008 0.000 1.141 44 N CA 0.249 53.304 53.050 0.009 0.000 0.830 44 N CB 0.326 38.819 38.487 0.010 0.000 1.008 44 N HN -0.011 nan 8.380 nan 0.000 0.481 45 D N 0.794 121.199 120.400 0.008 0.000 2.701 45 D HA -0.195 4.445 4.640 -0.001 0.000 0.235 45 D C -0.160 176.144 176.300 0.006 0.000 1.155 45 D CA 1.196 55.200 54.000 0.007 0.000 0.649 45 D CB -0.511 40.292 40.800 0.005 0.000 1.050 45 D HN 0.374 nan 8.370 nan 0.000 0.425 49 R N 1.872 122.370 120.500 -0.003 0.000 2.148 49 R HA 0.052 4.391 4.340 -0.001 0.000 0.227 49 R C 2.333 178.633 176.300 0.001 0.000 1.103 49 R CA 1.375 57.474 56.100 -0.002 0.000 0.983 49 R CB -0.028 30.278 30.300 0.010 0.000 0.874 49 R HN 0.052 nan 8.270 nan 0.000 0.451 50 K N 1.066 121.469 120.400 0.004 0.000 2.026 50 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 50 K C 1.803 178.403 176.600 -0.001 0.000 1.048 50 K CA 1.857 58.150 56.287 0.009 0.000 0.929 50 K CB -0.079 32.427 32.500 0.010 0.000 0.713 50 K HN -0.005 nan 8.250 nan 0.000 0.439 51 N N 0.575 119.269 118.700 -0.010 0.000 2.058 51 N HA -0.190 4.549 4.740 -0.001 0.000 0.191 51 N C 1.842 177.329 175.510 -0.039 0.000 1.037 51 N CA 1.677 54.716 53.050 -0.019 0.000 0.848 51 N CB -0.304 38.172 38.487 -0.018 0.000 1.021 51 N HN 0.221 nan 8.380 nan 0.000 0.422 52 E N 0.543 120.713 120.200 -0.049 0.000 2.035 52 E HA -0.208 4.141 4.350 -0.001 0.000 0.204 52 E C 1.750 178.268 176.600 -0.137 0.000 1.025 52 E CA 1.818 58.166 56.400 -0.088 0.000 0.835 52 E CB -0.817 28.836 29.700 -0.078 0.000 0.764 52 E HN 0.531 nan 8.360 nan 0.000 0.457 53 N N -0.019 118.619 118.700 -0.103 0.000 2.205 53 N HA -0.077 4.662 4.740 -0.001 0.000 0.186 53 N C 2.072 177.560 175.510 -0.037 0.000 1.015 53 N CA 1.472 54.464 53.050 -0.096 0.000 0.862 53 N CB -0.311 38.209 38.487 0.055 0.000 0.986 53 N HN 0.337 nan 8.380 nan 0.000 0.429 54 L N 0.672 121.886 121.223 -0.014 0.000 2.156 54 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 54 L C 2.205 179.068 176.870 -0.011 0.000 1.095 54 L CA 0.533 55.380 54.840 0.011 0.000 0.770 54 L CB -0.162 41.904 42.059 0.013 0.000 0.914 54 L HN 0.088 nan 8.230 nan 0.000 0.439 55 I N -0.322 120.218 120.570 -0.050 0.000 2.286 55 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 55 I C 2.448 178.517 176.117 -0.079 0.000 1.104 55 I CA 1.193 62.459 61.300 -0.055 0.000 1.397 55 I CB -0.126 37.835 38.000 -0.066 0.000 1.072 55 I HN 0.191 nan 8.210 nan 0.000 0.417 56 K N 0.897 121.193 120.400 -0.173 0.000 2.026 56 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 56 K C 2.238 178.829 176.600 -0.015 0.000 1.048 56 K CA 1.601 57.733 56.287 -0.258 0.000 0.929 56 K CB -0.276 31.705 32.500 -0.865 0.000 0.713 56 K HN 0.289 nan 8.250 nan 0.000 0.439 57 A N 1.284 124.159 122.820 0.093 0.000 1.933 57 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 57 A C 2.039 179.686 177.584 0.106 0.000 1.175 57 A CA 1.345 53.504 52.037 0.204 0.000 0.628 57 A CB -0.395 18.725 19.000 0.201 0.000 0.814 57 A HN 0.301 nan 8.150 nan 0.000 0.444 58 Q N -0.314 119.519 119.800 0.055 0.000 2.079 58 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 58 Q C 1.782 177.801 176.000 0.031 0.000 0.974 58 Q CA 1.426 57.251 55.803 0.038 0.000 0.840 58 Q CB -0.142 28.608 28.738 0.019 0.000 0.898 58 Q HN 0.639 nan 8.270 nan 0.000 0.430 59 N N 0.525 119.236 118.700 0.017 0.000 2.166 59 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 59 N C 1.724 177.251 175.510 0.028 0.000 1.019 59 N CA 1.055 54.110 53.050 0.009 0.000 0.856 59 N CB -0.128 38.352 38.487 -0.012 0.000 0.993 59 N HN 0.272 nan 8.380 nan 0.000 0.426 60 I N 1.036 121.638 120.570 0.054 0.000 2.226 60 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 60 I C 2.026 178.158 176.117 0.024 0.000 1.100 60 I CA 0.848 62.177 61.300 0.049 0.000 1.374 60 I CB -0.153 37.900 38.000 0.089 0.000 1.057 60 I HN 0.029 nan 8.210 nan 0.000 0.413 61 I N 0.228 120.823 120.570 0.042 0.000 2.226 61 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 61 I C 2.548 178.695 176.117 0.050 0.000 1.100 61 I CA 1.403 62.729 61.300 0.044 0.000 1.374 61 I CB -0.394 37.642 38.000 0.059 0.000 1.057 61 I HN 0.330 nan 8.210 nan 0.000 0.413 62 Q N 0.110 119.940 119.800 0.050 0.000 2.167 62 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 62 Q C 2.055 178.113 176.000 0.095 0.000 0.970 62 Q CA 1.275 57.118 55.803 0.068 0.000 0.855 62 Q CB -0.113 28.650 28.738 0.042 0.000 0.911 62 Q HN 0.375 nan 8.270 nan 0.000 0.438 63 E N 1.285 121.523 120.200 0.063 0.000 2.077 63 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 63 E C 1.779 178.450 176.600 0.118 0.000 0.989 63 E CA 1.056 57.504 56.400 0.080 0.000 0.800 63 E CB -0.180 29.544 29.700 0.039 0.000 0.746 63 E HN 0.288 nan 8.360 nan 0.000 0.452 64 L N 0.277 121.531 121.223 0.051 0.000 2.109 64 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 64 L C 2.318 179.239 176.870 0.085 0.000 1.086 64 L CA 1.075 55.930 54.840 0.025 0.000 0.760 64 L CB -0.440 41.569 42.059 -0.084 0.000 0.910 64 L HN 0.185 nan 8.230 nan 0.000 0.437 65 N N 0.286 119.045 118.700 0.099 0.000 2.142 65 N HA -0.220 4.519 4.740 -0.001 0.000 0.186 65 N C 1.749 177.328 175.510 0.115 0.000 1.023 65 N CA 1.248 54.355 53.050 0.095 0.000 0.852 65 N CB -0.182 38.356 38.487 0.085 0.000 0.998 65 N HN 0.204 nan 8.380 nan 0.000 0.424 66 F N 1.144 121.104 119.950 0.016 0.000 2.051 66 F HA -0.172 4.355 4.527 0.001 0.000 0.296 66 F C 2.251 178.069 175.800 0.031 0.000 1.122 66 F CA 1.843 59.838 58.000 -0.008 0.000 1.201 66 F CB -0.900 38.090 39.000 -0.016 0.000 0.978 66 F HN -0.012 nan 8.300 nan 0.000 0.472 67 T N 1.818 116.590 114.554 0.362 0.000 2.665 67 T HA -0.290 4.059 4.350 -0.001 0.000 0.268 67 T C 2.067 176.868 174.700 0.168 0.000 1.035 67 T CA 1.836 64.163 62.100 0.378 0.000 1.151 67 T CB -0.816 68.260 68.868 0.347 0.000 0.862 67 T HN 0.400 nan 8.240 nan 0.000 0.438 68 L N 1.169 122.450 121.223 0.097 0.000 2.012 68 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 68 L C 2.402 179.265 176.870 -0.012 0.000 1.073 68 L CA 1.614 56.484 54.840 0.050 0.000 0.748 68 L CB -0.415 41.674 42.059 0.049 0.000 0.891 68 L HN 0.169 nan 8.230 nan 0.000 0.431 69 N N -0.127 118.524 118.700 -0.082 0.000 2.104 69 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 69 N C 1.893 177.286 175.510 -0.194 0.000 1.024 69 N CA 1.216 54.178 53.050 -0.147 0.000 0.853 69 N CB -0.285 38.077 38.487 -0.209 0.000 1.008 69 N HN 0.347 nan 8.380 nan 0.000 0.424 70 R N 1.200 121.524 120.500 -0.294 0.000 2.066 70 R HA 0.046 4.385 4.340 -0.001 0.000 0.232 70 R C 1.744 178.027 176.300 -0.029 0.000 1.131 70 R CA 0.728 56.674 56.100 -0.257 0.000 0.955 70 R CB -1.248 28.783 30.300 -0.447 0.000 0.851 70 R HN 0.494 nan 8.270 nan 0.000 0.432 71 N N 0.527 119.268 118.700 0.069 0.000 2.258 71 N HA -0.118 4.621 4.740 -0.001 0.000 0.187 71 N C 1.755 177.279 175.510 0.024 0.000 1.012 71 N CA 0.768 53.870 53.050 0.087 0.000 0.870 71 N CB -0.115 38.435 38.487 0.106 0.000 0.977 71 N HN 0.199 nan 8.380 nan 0.000 0.434 72 I N 0.845 121.412 120.570 -0.006 0.000 2.876 72 I HA -0.117 4.053 4.170 -0.001 0.000 0.264 72 I C 1.736 177.835 176.117 -0.030 0.000 1.204 72 I CA 0.839 62.129 61.300 -0.017 0.000 1.485 72 I CB 0.036 38.022 38.000 -0.022 0.000 1.103 72 I HN 0.130 nan 8.210 nan 0.000 0.446 73 E N 0.341 120.514 120.200 -0.045 0.000 2.086 73 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 73 E C 1.976 178.552 176.600 -0.039 0.000 0.975 73 E CA 0.723 57.092 56.400 -0.051 0.000 0.813 73 E CB 0.092 29.745 29.700 -0.079 0.000 0.768 73 E HN 0.186 nan 8.360 nan 0.000 0.457 74 L N 1.022 122.226 121.223 -0.031 0.000 2.191 74 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 74 L C 0.834 177.668 176.870 -0.060 0.000 1.103 74 L CA 1.294 56.106 54.840 -0.046 0.000 0.769 74 L CB -1.023 41.008 42.059 -0.047 0.000 0.908 74 L HN 0.178 nan 8.230 nan 0.000 0.438 75 S N -2.222 113.454 115.700 -0.041 0.000 3.849 75 S HA -0.250 4.219 4.470 -0.001 0.000 0.654 75 S C 1.028 175.601 174.600 -0.046 0.000 1.808 75 S CA 0.191 58.369 58.200 -0.037 0.000 1.951 75 S CB -1.252 61.926 63.200 -0.037 0.000 0.330 75 S HN 0.589 nan 8.310 nan 0.000 1.627 76 A N 1.336 124.136 122.820 -0.033 0.000 2.125 76 A HA 0.299 4.618 4.320 -0.001 0.000 0.219 76 A C 1.627 179.180 177.584 -0.051 0.000 1.156 76 A CA 1.519 53.538 52.037 -0.030 0.000 0.671 76 A CB -1.514 17.476 19.000 -0.016 0.000 0.794 76 A HN 2.187 nan 8.150 nan 0.000 0.459 83 D N 1.071 121.631 120.400 0.267 0.000 2.097 83 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 83 D C 0.709 177.161 176.300 0.253 0.000 0.984 83 D CA 1.345 55.471 54.000 0.210 0.000 0.826 83 D CB -0.412 40.474 40.800 0.143 0.000 0.973 83 D HN 0.180 nan 8.370 nan 0.000 0.460 87 R N 0.676 121.165 120.500 -0.019 0.000 2.092 87 R HA -0.022 4.317 4.340 -0.001 0.000 0.231 87 R C 1.901 178.053 176.300 -0.246 0.000 1.119 87 R CA 1.260 57.281 56.100 -0.132 0.000 0.970 87 R CB -0.136 30.130 30.300 -0.056 0.000 0.864 87 R HN 0.170 nan 8.270 nan 0.000 0.440 88 R N 0.916 121.206 120.500 -0.350 0.000 2.092 88 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 88 R C 2.274 178.462 176.300 -0.187 0.000 1.119 88 R CA 1.047 56.966 56.100 -0.302 0.000 0.970 88 R CB -0.392 29.694 30.300 -0.357 0.000 0.864 88 R HN 0.266 nan 8.270 nan 0.000 0.440 89 L N -0.010 121.099 121.223 -0.191 0.000 2.027 89 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 89 L C 2.498 179.246 176.870 -0.203 0.000 1.074 89 L CA 1.002 55.740 54.840 -0.171 0.000 0.745 89 L CB -0.624 41.333 42.059 -0.171 0.000 0.898 89 L HN -0.055 nan 8.230 nan 0.000 0.433 90 V N -0.134 119.601 119.914 -0.298 0.000 2.332 90 V HA -0.364 3.755 4.120 -0.001 0.000 0.248 90 V C 2.506 178.510 176.094 -0.151 0.000 1.055 90 V CA 2.150 64.297 62.300 -0.256 0.000 1.038 90 V CB -0.586 31.055 31.823 -0.303 0.000 0.651 90 V HN 0.547 nan 8.190 nan 0.000 0.450 91 Q N -0.191 119.526 119.800 -0.138 0.000 2.079 91 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 91 Q C 2.222 178.178 176.000 -0.075 0.000 0.974 91 Q CA 1.851 57.600 55.803 -0.090 0.000 0.840 91 Q CB -0.289 28.399 28.738 -0.084 0.000 0.898 91 Q HN 0.630 nan 8.270 nan 0.000 0.430 92 A N 0.974 123.743 122.820 -0.084 0.000 2.015 92 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 92 A C 1.847 179.395 177.584 -0.059 0.000 1.163 92 A CA 1.557 53.556 52.037 -0.064 0.000 0.646 92 A CB -0.690 18.271 19.000 -0.066 0.000 0.806 92 A HN 0.490 nan 8.150 nan 0.000 0.448 93 N N 0.021 118.678 118.700 -0.073 0.000 2.216 93 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 93 N C 1.351 176.831 175.510 -0.049 0.000 1.017 93 N CA 1.367 54.379 53.050 -0.062 0.000 0.861 93 N CB -0.329 38.113 38.487 -0.076 0.000 0.986 93 N HN 0.329 nan 8.380 nan 0.000 0.428 94 I N 0.983 121.523 120.570 -0.051 0.000 2.286 94 I HA -0.108 4.061 4.170 -0.001 0.000 0.245 94 I C 1.864 177.963 176.117 -0.029 0.000 1.104 94 I CA 1.033 62.311 61.300 -0.037 0.000 1.397 94 I CB -0.037 37.941 38.000 -0.037 0.000 1.072 94 I HN -0.014 nan 8.210 nan 0.000 0.417 95 K N 0.412 120.793 120.400 -0.031 0.000 2.426 95 K HA 0.127 4.446 4.320 -0.001 0.000 0.193 95 K C 0.171 176.757 176.600 -0.022 0.000 1.028 95 K CA 0.093 56.366 56.287 -0.024 0.000 1.047 95 K CB -0.454 32.033 32.500 -0.022 0.000 0.821 95 K HN 0.311 nan 8.250 nan 0.000 0.513 96 N N 2.657 121.341 118.700 -0.026 0.000 2.727 96 N HA -0.192 4.548 4.740 -0.001 0.000 0.249 96 N C -0.751 174.746 175.510 -0.023 0.000 1.048 96 N CA 0.833 53.868 53.050 -0.024 0.000 0.714 96 N CB -0.839 37.636 38.487 -0.019 0.000 0.959 96 N HN 0.305 nan 8.380 nan 0.000 0.544 97 D N 0.268 120.653 120.400 -0.026 0.000 2.329 97 D HA 0.234 4.873 4.640 -0.001 0.000 0.232 97 D C 1.387 177.670 176.300 -0.028 0.000 1.088 97 D CA -0.175 53.811 54.000 -0.024 0.000 0.835 97 D CB 0.840 41.627 40.800 -0.022 0.000 1.078 97 D HN 0.253 nan 8.370 nan 0.000 0.495 98 T N 0.341 114.880 114.554 -0.025 0.000 3.088 98 T HA 0.207 4.557 4.350 -0.001 0.000 0.259 98 T C 1.186 175.866 174.700 -0.032 0.000 1.122 98 T CA -0.010 62.073 62.100 -0.029 0.000 1.095 98 T CB 0.039 68.892 68.868 -0.025 0.000 0.930 98 T HN 0.280 nan 8.240 nan 0.000 0.508 102 A N 0.612 123.386 122.820 -0.076 0.000 1.933 102 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 102 A C 1.889 179.377 177.584 -0.159 0.000 1.175 102 A CA 2.264 54.246 52.037 -0.093 0.000 0.628 102 A CB -0.400 18.556 19.000 -0.072 0.000 0.814 102 A HN 0.542 nan 8.150 nan 0.000 0.444 103 E N -0.044 120.047 120.200 -0.183 0.000 2.012 103 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 103 E C 1.934 178.176 176.600 -0.595 0.000 1.007 103 E CA 1.879 58.073 56.400 -0.343 0.000 0.816 103 E CB -0.222 29.355 29.700 -0.206 0.000 0.762 103 E HN 0.299 nan 8.360 nan 0.000 0.451 104 V N 1.498 121.218 119.914 -0.322 0.000 2.324 104 V HA -0.290 3.829 4.120 -0.001 0.000 0.250 104 V C 2.502 178.521 176.094 -0.125 0.000 1.060 104 V CA 2.372 64.580 62.300 -0.154 0.000 1.042 104 V CB -0.767 31.068 31.823 0.019 0.000 0.650 104 V HN 0.426 nan 8.190 nan 0.000 0.450 105 E N 0.381 120.507 120.200 -0.123 0.000 2.118 105 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 105 E C 2.250 178.788 176.600 -0.102 0.000 0.992 105 E CA 1.446 57.801 56.400 -0.074 0.000 0.804 105 E CB -0.447 29.213 29.700 -0.066 0.000 0.741 105 E HN 0.597 nan 8.360 nan 0.000 0.458 106 G N -0.324 108.352 108.800 -0.207 0.000 2.402 106 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 106 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 106 G C 1.182 175.995 174.900 -0.144 0.000 1.162 106 G CA 0.891 45.877 45.100 -0.190 0.000 0.777 106 G HN 0.366 nan 8.290 nan 0.000 0.539 107 Y N 0.414 120.619 120.300 -0.158 0.000 2.114 107 Y HA -0.150 4.402 4.550 0.003 0.000 0.284 107 Y C 3.074 178.688 175.900 -0.476 0.000 1.143 107 Y CA 0.531 58.394 58.100 -0.394 0.000 1.135 107 Y CB -0.389 37.958 38.460 -0.188 0.000 0.980 107 Y HN 0.022 nan 8.280 nan 0.000 0.499 108 V N -0.425 119.530 119.914 0.069 0.000 2.392 108 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 108 V C 2.112 178.255 176.094 0.083 0.000 1.059 108 V CA 2.296 64.694 62.300 0.164 0.000 1.051 108 V CB -1.074 30.849 31.823 0.167 0.000 0.658 108 V HN 0.479 nan 8.190 nan 0.000 0.455 109 T N -0.407 114.153 114.554 0.009 0.000 2.821 109 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 109 T C 1.643 176.351 174.700 0.013 0.000 1.046 109 T CA 1.648 63.758 62.100 0.016 0.000 1.139 109 T CB -0.342 68.521 68.868 -0.008 0.000 0.871 109 T HN 0.473 nan 8.240 nan 0.000 0.454 110 D N 0.620 120.971 120.400 -0.081 0.000 2.097 110 D HA 0.015 4.655 4.640 -0.001 0.000 0.197 110 D C 1.803 178.135 176.300 0.053 0.000 0.984 110 D CA 0.898 54.849 54.000 -0.083 0.000 0.826 110 D CB -0.446 40.217 40.800 -0.230 0.000 0.973 110 D HN 0.444 nan 8.370 nan 0.000 0.460 111 F N 0.540 120.570 119.950 0.132 0.000 2.171 111 F HA -0.082 4.447 4.527 0.003 0.000 0.300 111 F C 2.609 178.520 175.800 0.186 0.000 1.090 111 F CA 0.399 58.487 58.000 0.146 0.000 1.293 111 F CB -0.011 39.067 39.000 0.130 0.000 1.013 111 F HN -0.119 nan 8.300 nan 0.000 0.486 112 R N 0.813 121.500 120.500 0.311 0.000 2.092 112 R HA -0.145 4.195 4.340 -0.001 0.000 0.231 112 R C 1.595 178.050 176.300 0.259 0.000 1.119 112 R CA 1.743 57.993 56.100 0.249 0.000 0.970 112 R CB -0.334 30.058 30.300 0.153 0.000 0.864 112 R HN 0.198 nan 8.270 nan 0.000 0.440 113 D N 0.516 121.034 120.400 0.196 0.000 2.097 113 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 113 D C 1.764 178.180 176.300 0.194 0.000 0.984 113 D CA 1.497 55.594 54.000 0.161 0.000 0.826 113 D CB -0.301 40.562 40.800 0.105 0.000 0.973 113 D HN 0.325 nan 8.370 nan 0.000 0.460 114 A N 0.959 123.916 122.820 0.227 0.000 1.940 114 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 114 A C 2.104 179.843 177.584 0.260 0.000 1.176 114 A CA 1.118 53.287 52.037 0.221 0.000 0.631 114 A CB -1.058 18.094 19.000 0.252 0.000 0.814 114 A HN 0.422 nan 8.150 nan 0.000 0.446 115 W N 0.714 122.103 121.300 0.149 0.000 2.418 115 W HA -0.082 4.575 4.660 -0.005 0.000 0.292 115 W C 1.994 178.601 176.519 0.146 0.000 1.213 115 W CA 1.712 59.156 57.345 0.165 0.000 1.283 115 W CB -0.201 29.363 29.460 0.174 0.000 1.119 115 W HN 0.401 nan 8.180 nan 0.000 0.542 116 K N 0.563 121.172 120.400 0.348 0.000 2.209 116 K HA -0.202 4.118 4.320 -0.001 0.000 0.204 116 K C 2.251 178.914 176.600 0.105 0.000 1.048 116 K CA 1.815 58.227 56.287 0.209 0.000 0.940 116 K CB -0.058 32.544 32.500 0.171 0.000 0.729 116 K HN -0.032 nan 8.250 nan 0.000 0.451 117 Q N -0.625 119.234 119.800 0.098 0.000 2.033 117 Q HA 0.033 4.372 4.340 -0.001 0.000 0.196 117 Q C 2.267 178.280 176.000 0.022 0.000 0.970 117 Q CA 1.070 56.905 55.803 0.054 0.000 0.828 117 Q CB -0.619 28.154 28.738 0.058 0.000 0.895 117 Q HN 0.634 nan 8.270 nan 0.000 0.440 118 A N 0.846 123.663 122.820 -0.005 0.000 1.915 118 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 118 A C 1.505 179.132 177.584 0.072 0.000 1.198 118 A CA 1.442 53.459 52.037 -0.033 0.000 0.647 118 A CB -1.054 17.823 19.000 -0.204 0.000 0.825 118 A HN 0.553 nan 8.150 nan 0.000 0.456 119 I N 0.000 120.569 120.570 -0.001 0.000 2.984 119 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 119 I CA 0.000 61.222 61.300 -0.129 0.000 1.566 119 I CB 0.000 37.892 38.000 -0.181 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494