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 3e7l_1_C DATA FIRST_RESID 17 DATA SEQUENCE RDLSYLLKIK ELKEAKKEFE KIFIEEKLRE YDYDLKRTAE EIGIDLSNLY DATA SEQUENCE RKIKSLNIRV 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.352 176.300 0.087 0.000 0.893 17 R CA 0.000 56.140 56.100 0.067 0.000 0.921 17 R CB 0.000 30.343 30.300 0.072 0.000 0.687 18 D N 2.644 123.112 120.400 0.114 0.000 2.352 18 D HA 0.233 4.871 4.640 -0.002 0.000 0.245 18 D C 0.588 177.003 176.300 0.193 0.000 1.224 18 D CA -0.397 53.679 54.000 0.126 0.000 0.879 18 D CB 0.883 41.755 40.800 0.120 0.000 1.057 18 D HN 0.528 nan 8.370 nan 0.000 0.491 19 L N 2.831 124.090 121.223 0.060 0.000 2.653 19 L HA 0.012 4.351 4.340 -0.002 0.000 0.231 19 L C 2.090 178.812 176.870 -0.245 0.000 1.153 19 L CA -0.062 54.695 54.840 -0.138 0.000 0.933 19 L CB -0.128 41.883 42.059 -0.079 0.000 1.175 19 L HN 0.301 nan 8.230 nan 0.000 0.473 20 S N -0.440 115.224 115.700 -0.060 0.000 2.481 20 S HA -0.216 4.253 4.470 -0.002 0.000 0.231 20 S C 1.947 176.527 174.600 -0.034 0.000 0.996 20 S CA 0.608 58.783 58.200 -0.040 0.000 0.942 20 S CB -0.549 62.664 63.200 0.022 0.000 0.768 20 S HN 0.649 nan 8.310 nan 0.000 0.520 21 Y N 1.428 121.747 120.300 0.032 0.000 2.421 21 Y HA 0.231 4.781 4.550 -0.001 0.000 0.292 21 Y C 1.732 177.653 175.900 0.035 0.000 1.136 21 Y CA 0.217 58.334 58.100 0.029 0.000 1.255 21 Y CB -0.805 37.672 38.460 0.028 0.000 0.991 21 Y HN 0.182 nan 8.280 nan 0.000 0.552 22 L N 0.277 121.206 121.223 -0.490 0.000 2.191 22 L HA -0.151 4.187 4.340 -0.002 0.000 0.212 22 L C 2.099 178.920 176.870 -0.082 0.000 1.103 22 L CA 1.010 55.696 54.840 -0.256 0.000 0.769 22 L CB -0.419 41.468 42.059 -0.286 0.000 0.908 22 L HN 0.351 nan 8.230 nan 0.000 0.438 23 L N -0.775 120.405 121.223 -0.071 0.000 2.509 23 L HA -0.054 4.285 4.340 -0.002 0.000 0.222 23 L C 2.024 178.894 176.870 0.001 0.000 1.123 23 L CA 0.588 55.407 54.840 -0.035 0.000 0.856 23 L CB -0.203 41.833 42.059 -0.038 0.000 0.985 23 L HN 0.192 nan 8.230 nan 0.000 0.456 24 K N 0.281 120.699 120.400 0.030 0.000 2.426 24 K HA 0.193 4.511 4.320 -0.002 0.000 0.193 24 K C 0.553 177.187 176.600 0.056 0.000 1.028 24 K CA 0.070 56.386 56.287 0.049 0.000 1.047 24 K CB 0.365 32.910 32.500 0.075 0.000 0.821 24 K HN 0.211 nan 8.250 nan 0.000 0.513 25 I N 2.444 123.051 120.570 0.062 0.000 2.648 25 I HA -0.095 4.074 4.170 -0.002 0.000 0.284 25 I C 1.702 177.839 176.117 0.034 0.000 1.153 25 I CA 0.099 61.434 61.300 0.060 0.000 1.426 25 I CB 0.873 38.917 38.000 0.073 0.000 1.381 25 I HN 0.106 nan 8.210 nan 0.000 0.571 26 K N 5.807 126.225 120.400 0.031 0.000 2.007 26 K HA 0.004 4.322 4.320 -0.002 0.000 0.206 26 K C 0.244 176.852 176.600 0.014 0.000 1.047 26 K CA 0.951 57.249 56.287 0.019 0.000 0.937 26 K CB 0.196 32.707 32.500 0.018 0.000 0.718 26 K HN 0.609 nan 8.250 nan 0.000 0.438 27 E N 0.841 121.052 120.200 0.017 0.000 2.231 27 E HA 0.060 4.408 4.350 -0.002 0.000 0.277 27 E C 0.435 177.042 176.600 0.012 0.000 0.999 27 E CA -0.475 55.932 56.400 0.013 0.000 0.827 27 E CB 1.699 31.408 29.700 0.014 0.000 1.101 27 E HN 0.115 nan 8.360 nan 0.000 0.393 28 L N 3.651 124.877 121.223 0.004 0.000 2.056 28 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 28 L C 1.729 178.604 176.870 0.007 0.000 1.078 28 L CA 1.859 56.698 54.840 -0.002 0.000 0.749 28 L CB -0.104 41.948 42.059 -0.011 0.000 0.901 28 L HN 0.404 nan 8.230 nan 0.000 0.433 29 K N -0.032 120.375 120.400 0.011 0.000 2.057 29 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 29 K C 2.006 178.625 176.600 0.031 0.000 1.049 29 K CA 1.715 58.013 56.287 0.018 0.000 0.931 29 K CB -0.187 32.322 32.500 0.015 0.000 0.714 29 K HN 0.547 nan 8.250 nan 0.000 0.440 30 E N 0.472 120.692 120.200 0.032 0.000 2.047 30 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 30 E C 2.046 178.683 176.600 0.062 0.000 0.987 30 E CA 1.040 57.467 56.400 0.045 0.000 0.799 30 E CB -0.104 29.621 29.700 0.042 0.000 0.752 30 E HN 0.272 nan 8.360 nan 0.000 0.449 31 A N 1.686 124.538 122.820 0.053 0.000 1.933 31 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 31 A C 1.951 179.589 177.584 0.091 0.000 1.175 31 A CA 1.468 53.543 52.037 0.063 0.000 0.628 31 A CB -0.276 18.739 19.000 0.026 0.000 0.814 31 A HN 0.047 nan 8.150 nan 0.000 0.444 32 K N -0.102 120.341 120.400 0.071 0.000 2.057 32 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 32 K C 2.045 178.733 176.600 0.147 0.000 1.050 32 K CA 1.561 57.910 56.287 0.103 0.000 0.935 32 K CB -0.164 32.366 32.500 0.049 0.000 0.715 32 K HN 0.419 nan 8.250 nan 0.000 0.439 33 K N 0.727 121.186 120.400 0.098 0.000 2.097 33 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 33 K C 2.132 178.789 176.600 0.096 0.000 1.049 33 K CA 1.372 57.710 56.287 0.085 0.000 0.933 33 K CB -0.010 32.525 32.500 0.058 0.000 0.717 33 K HN 0.053 nan 8.250 nan 0.000 0.442 34 E N 0.981 121.252 120.200 0.118 0.000 2.106 34 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 34 E C 1.640 178.329 176.600 0.148 0.000 0.984 34 E CA 1.000 57.484 56.400 0.139 0.000 0.806 34 E CB -0.245 29.563 29.700 0.181 0.000 0.750 34 E HN 0.268 nan 8.360 nan 0.000 0.458 35 F N 1.377 121.351 119.950 0.040 0.000 2.113 35 F HA -0.043 4.483 4.527 -0.002 0.000 0.297 35 F C 2.167 178.014 175.800 0.077 0.000 1.103 35 F CA 2.020 60.037 58.000 0.029 0.000 1.248 35 F CB -0.440 38.547 39.000 -0.021 0.000 0.999 35 F HN 0.138 nan 8.300 nan 0.000 0.475 36 E N 0.569 120.742 120.200 -0.046 0.000 2.160 36 E HA -0.301 4.047 4.350 -0.002 0.000 0.195 36 E C 2.317 178.877 176.600 -0.066 0.000 0.991 36 E CA 1.506 57.850 56.400 -0.092 0.000 0.810 36 E CB -0.290 29.443 29.700 0.055 0.000 0.742 36 E HN 0.529 nan 8.360 nan 0.000 0.466 37 K N 0.578 120.960 120.400 -0.030 0.000 2.025 37 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 37 K C 2.187 178.766 176.600 -0.035 0.000 1.049 37 K CA 1.753 58.035 56.287 -0.008 0.000 0.933 37 K CB -0.282 32.233 32.500 0.025 0.000 0.714 37 K HN 0.266 nan 8.250 nan 0.000 0.438 38 I N -1.122 119.411 120.570 -0.062 0.000 2.617 38 I HA -0.029 4.140 4.170 -0.002 0.000 0.256 38 I C 2.062 178.096 176.117 -0.137 0.000 1.167 38 I CA 0.865 62.127 61.300 -0.063 0.000 1.469 38 I CB -0.714 37.288 38.000 0.004 0.000 1.098 38 I HN 0.044 nan 8.210 nan 0.000 0.436 39 F N 1.825 121.513 119.950 -0.437 0.000 2.075 39 F HA -0.090 4.436 4.527 -0.002 0.000 0.297 39 F C 2.265 177.938 175.800 -0.211 0.000 1.113 39 F CA 1.825 59.572 58.000 -0.421 0.000 1.218 39 F CB -0.247 38.344 39.000 -0.682 0.000 0.984 39 F HN -0.022 nan 8.300 nan 0.000 0.472 40 I N 0.190 120.721 120.570 -0.066 0.000 2.226 40 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 40 I C 2.273 178.306 176.117 -0.142 0.000 1.100 40 I CA 1.597 62.845 61.300 -0.087 0.000 1.374 40 I CB -0.570 37.443 38.000 0.022 0.000 1.057 40 I HN 0.228 nan 8.210 nan 0.000 0.413 41 E N 0.580 120.715 120.200 -0.107 0.000 2.058 41 E HA -0.312 4.037 4.350 -0.002 0.000 0.194 41 E C 2.001 178.494 176.600 -0.178 0.000 0.997 41 E CA 1.731 58.077 56.400 -0.090 0.000 0.801 41 E CB -0.117 29.563 29.700 -0.033 0.000 0.746 41 E HN 0.486 nan 8.360 nan 0.000 0.450 42 E N 1.414 121.482 120.200 -0.220 0.000 2.077 42 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 42 E C 1.788 178.166 176.600 -0.369 0.000 0.989 42 E CA 1.404 57.642 56.400 -0.270 0.000 0.800 42 E CB 0.068 29.608 29.700 -0.267 0.000 0.746 42 E HN -0.071 nan 8.360 nan 0.000 0.452 43 K N 0.380 120.518 120.400 -0.437 0.000 2.097 43 K HA -0.061 4.257 4.320 -0.002 0.000 0.206 43 K C 2.286 178.722 176.600 -0.273 0.000 1.049 43 K CA 1.064 57.117 56.287 -0.391 0.000 0.933 43 K CB -0.456 31.843 32.500 -0.336 0.000 0.717 43 K HN 0.303 nan 8.250 nan 0.000 0.442 44 L N 0.417 121.464 121.223 -0.293 0.000 2.017 44 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 44 L C 2.830 179.223 176.870 -0.795 0.000 1.073 44 L CA 1.366 55.946 54.840 -0.433 0.000 0.745 44 L CB -0.385 41.426 42.059 -0.413 0.000 0.894 44 L HN 0.181 nan 8.230 nan 0.000 0.432 45 R N 0.395 120.453 120.500 -0.736 0.000 2.081 45 R HA -0.238 4.101 4.340 -0.002 0.000 0.235 45 R C 2.217 178.288 176.300 -0.381 0.000 1.131 45 R CA 1.922 57.676 56.100 -0.576 0.000 0.960 45 R CB -0.204 29.930 30.300 -0.277 0.000 0.856 45 R HN 0.377 nan 8.270 nan 0.000 0.436 46 E N -0.551 119.395 120.200 -0.424 0.000 2.110 46 E HA -0.195 4.153 4.350 -0.002 0.000 0.193 46 E C 0.348 176.645 176.600 -0.505 0.000 0.988 46 E CA 1.050 57.153 56.400 -0.495 0.000 0.804 46 E CB 0.055 29.337 29.700 -0.696 0.000 0.745 46 E HN 0.483 nan 8.360 nan 0.000 0.458 47 Y N 1.031 121.224 120.300 -0.178 0.000 2.645 47 Y HA 0.155 4.704 4.550 -0.002 0.000 0.307 47 Y C -0.333 175.508 175.900 -0.098 0.000 1.151 47 Y CA -0.210 57.819 58.100 -0.118 0.000 1.291 47 Y CB 0.208 38.605 38.460 -0.104 0.000 1.135 47 Y HN -0.020 nan 8.280 nan 0.000 0.523 48 D N -1.221 119.159 120.400 -0.032 0.000 2.772 48 D HA -0.310 4.329 4.640 -0.002 0.000 0.233 48 D C -0.368 176.032 176.300 0.167 0.000 1.143 48 D CA 0.946 54.981 54.000 0.058 0.000 0.700 48 D CB -1.924 38.928 40.800 0.086 0.000 1.076 48 D HN 0.622 nan 8.370 nan 0.000 0.430 49 Y N -2.339 117.991 120.300 0.051 0.000 4.079 49 Y HA -0.288 4.261 4.550 -0.002 0.000 0.223 49 Y C 0.791 176.723 175.900 0.053 0.000 1.155 49 Y CA 0.888 59.017 58.100 0.047 0.000 1.805 49 Y CB -1.437 37.041 38.460 0.030 0.000 1.571 49 Y HN 0.208 nan 8.280 nan 0.000 0.654 50 D N 0.851 121.332 120.400 0.135 0.000 2.374 50 D HA 0.190 4.828 4.640 -0.002 0.000 0.240 50 D C 0.778 177.117 176.300 0.065 0.000 1.229 50 D CA -0.088 53.966 54.000 0.090 0.000 0.895 50 D CB 0.737 41.572 40.800 0.059 0.000 1.046 50 D HN 0.159 nan 8.370 nan 0.000 0.498 51 L N 4.502 125.771 121.223 0.078 0.000 2.056 51 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 51 L C 2.433 179.320 176.870 0.027 0.000 1.078 51 L CA 1.348 56.232 54.840 0.073 0.000 0.749 51 L CB -0.644 41.480 42.059 0.110 0.000 0.901 51 L HN 0.462 nan 8.230 nan 0.000 0.433 52 K N 0.207 120.612 120.400 0.007 0.000 2.032 52 K HA -0.257 4.062 4.320 -0.002 0.000 0.209 52 K C 2.353 178.922 176.600 -0.051 0.000 1.048 52 K CA 1.950 58.227 56.287 -0.017 0.000 0.927 52 K CB -0.086 32.402 32.500 -0.020 0.000 0.712 52 K HN 0.348 nan 8.250 nan 0.000 0.441 53 R N -0.267 120.186 120.500 -0.078 0.000 2.090 53 R HA -0.036 4.303 4.340 -0.002 0.000 0.228 53 R C 1.883 178.017 176.300 -0.277 0.000 1.110 53 R CA 1.781 57.778 56.100 -0.172 0.000 0.973 53 R CB -0.754 29.432 30.300 -0.189 0.000 0.869 53 R HN 0.019 nan 8.270 nan 0.000 0.440 54 T N 1.206 115.649 114.554 -0.185 0.000 2.720 54 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 54 T C 2.031 176.684 174.700 -0.079 0.000 1.037 54 T CA 1.678 63.700 62.100 -0.130 0.000 1.144 54 T CB -0.340 68.551 68.868 0.038 0.000 0.864 54 T HN 0.526 nan 8.240 nan 0.000 0.444 55 A N 1.477 124.274 122.820 -0.040 0.000 1.858 55 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 55 A C 2.232 179.800 177.584 -0.026 0.000 1.190 55 A CA 1.845 53.879 52.037 -0.005 0.000 0.617 55 A CB -0.654 18.352 19.000 0.011 0.000 0.827 55 A HN 0.457 nan 8.150 nan 0.000 0.443 56 E N -0.046 120.115 120.200 -0.066 0.000 2.077 56 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 56 E C 2.097 178.648 176.600 -0.081 0.000 0.989 56 E CA 1.352 57.712 56.400 -0.068 0.000 0.800 56 E CB -0.088 29.562 29.700 -0.083 0.000 0.746 56 E HN 0.566 nan 8.360 nan 0.000 0.452 57 E N 0.221 120.322 120.200 -0.165 0.000 2.077 57 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 57 E C 2.193 178.800 176.600 0.011 0.000 0.989 57 E CA 1.129 57.436 56.400 -0.154 0.000 0.800 57 E CB -0.214 29.210 29.700 -0.460 0.000 0.746 57 E HN 0.531 nan 8.360 nan 0.000 0.452 58 I N -3.072 117.529 120.570 0.053 0.000 3.793 58 I HA 0.307 4.476 4.170 -0.002 0.000 0.315 58 I C 0.996 177.184 176.117 0.117 0.000 1.275 58 I CA 0.676 62.071 61.300 0.159 0.000 1.214 58 I CB -0.039 38.108 38.000 0.244 0.000 1.018 58 I HN 0.060 nan 8.210 nan 0.000 0.439 59 G N 3.166 112.002 108.800 0.060 0.000 2.212 59 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.255 59 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.255 59 G C -0.055 174.870 174.900 0.042 0.000 1.062 59 G CA 0.487 45.613 45.100 0.043 0.000 0.815 59 G HN 0.791 nan 8.290 nan 0.000 0.497 60 I N -3.885 116.711 120.570 0.044 0.000 3.145 60 I HA 0.843 5.012 4.170 -0.002 0.000 0.313 60 I C -0.339 175.797 176.117 0.032 0.000 1.122 60 I CA -1.577 59.748 61.300 0.041 0.000 0.987 60 I CB 1.781 39.814 38.000 0.055 0.000 1.236 60 I HN -0.091 nan 8.210 nan 0.000 0.453 61 D N 1.211 121.630 120.400 0.032 0.000 2.339 61 D HA 0.183 4.822 4.640 -0.002 0.000 0.245 61 D C 0.676 176.998 176.300 0.038 0.000 1.115 61 D CA -0.244 53.772 54.000 0.028 0.000 0.917 61 D CB 1.390 42.206 40.800 0.026 0.000 1.192 61 D HN 0.607 nan 8.370 nan 0.000 0.428 62 L N 2.672 123.913 121.223 0.030 0.000 2.017 62 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 62 L C 2.115 179.027 176.870 0.070 0.000 1.073 62 L CA 2.184 57.048 54.840 0.040 0.000 0.745 62 L CB -1.080 40.987 42.059 0.014 0.000 0.894 62 L HN 0.593 nan 8.230 nan 0.000 0.432 63 S N -1.007 114.726 115.700 0.055 0.000 2.382 63 S HA -0.210 4.259 4.470 -0.002 0.000 0.228 63 S C 1.980 176.643 174.600 0.104 0.000 1.027 63 S CA 1.238 59.485 58.200 0.078 0.000 0.991 63 S CB -0.942 62.287 63.200 0.048 0.000 0.823 63 S HN 0.597 nan 8.310 nan 0.000 0.469 64 N N 1.701 120.447 118.700 0.076 0.000 2.142 64 N HA -0.028 4.711 4.740 -0.002 0.000 0.186 64 N C 1.676 177.235 175.510 0.080 0.000 1.023 64 N CA 1.308 54.399 53.050 0.069 0.000 0.852 64 N CB -0.792 37.725 38.487 0.051 0.000 0.998 64 N HN 0.414 nan 8.380 nan 0.000 0.424 65 L N -0.112 121.166 121.223 0.092 0.000 2.012 65 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 65 L C 2.080 179.022 176.870 0.120 0.000 1.073 65 L CA 1.697 56.595 54.840 0.098 0.000 0.748 65 L CB -1.168 40.951 42.059 0.099 0.000 0.891 65 L HN 0.249 nan 8.230 nan 0.000 0.431 66 Y N 0.102 120.418 120.300 0.027 0.000 2.293 66 Y HA -0.210 4.338 4.550 -0.002 0.000 0.291 66 Y C 2.836 178.751 175.900 0.025 0.000 1.137 66 Y CA 1.900 60.016 58.100 0.027 0.000 1.202 66 Y CB -0.173 38.300 38.460 0.022 0.000 0.990 66 Y HN 0.225 nan 8.280 nan 0.000 0.537 67 R N 0.276 120.818 120.500 0.070 0.000 2.092 67 R HA -0.125 4.213 4.340 -0.002 0.000 0.231 67 R C 2.096 178.372 176.300 -0.041 0.000 1.119 67 R CA 1.528 57.630 56.100 0.004 0.000 0.970 67 R CB -0.047 30.282 30.300 0.050 0.000 0.864 67 R HN 0.246 nan 8.270 nan 0.000 0.440 68 K N 0.137 120.528 120.400 -0.014 0.000 2.097 68 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 68 K C 2.051 178.624 176.600 -0.046 0.000 1.050 68 K CA 1.287 57.567 56.287 -0.013 0.000 0.938 68 K CB -0.051 32.461 32.500 0.020 0.000 0.718 68 K HN 0.200 nan 8.250 nan 0.000 0.442 69 I N 1.428 121.948 120.570 -0.085 0.000 2.163 69 I HA -0.328 3.840 4.170 -0.002 0.000 0.243 69 I C 2.272 178.293 176.117 -0.160 0.000 1.085 69 I CA 1.421 62.651 61.300 -0.116 0.000 1.347 69 I CB -0.172 37.739 38.000 -0.149 0.000 1.044 69 I HN 0.152 nan 8.210 nan 0.000 0.408 70 K N 0.094 120.344 120.400 -0.250 0.000 2.002 70 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 70 K C 2.344 178.885 176.600 -0.098 0.000 1.048 70 K CA 1.784 57.954 56.287 -0.195 0.000 0.930 70 K CB -0.389 31.976 32.500 -0.225 0.000 0.714 70 K HN 0.191 nan 8.250 nan 0.000 0.438 71 S N 1.124 116.780 115.700 -0.074 0.000 2.383 71 S HA -0.096 4.373 4.470 -0.002 0.000 0.229 71 S C 1.753 176.339 174.600 -0.024 0.000 1.030 71 S CA 1.034 59.212 58.200 -0.036 0.000 1.002 71 S CB -0.079 63.109 63.200 -0.020 0.000 0.829 71 S HN 0.225 nan 8.310 nan 0.000 0.467 72 L N 1.126 122.334 121.223 -0.025 0.000 2.592 72 L HA 0.267 4.605 4.340 -0.002 0.000 0.227 72 L C 0.123 176.986 176.870 -0.012 0.000 1.127 72 L CA -0.077 54.758 54.840 -0.009 0.000 0.884 72 L CB -0.373 41.687 42.059 0.001 0.000 1.065 72 L HN 0.261 nan 8.230 nan 0.000 0.457 73 N N 0.729 119.412 118.700 -0.027 0.000 2.758 73 N HA -0.176 4.562 4.740 -0.002 0.000 0.248 73 N C -0.261 175.239 175.510 -0.016 0.000 1.076 73 N CA 0.716 53.751 53.050 -0.025 0.000 0.696 73 N CB -1.644 36.834 38.487 -0.015 0.000 0.979 73 N HN 0.317 nan 8.380 nan 0.000 0.550 74 I N 1.317 121.876 120.570 -0.019 0.000 2.363 74 I HA 0.054 4.223 4.170 -0.002 0.000 0.292 74 I C 1.096 177.218 176.117 0.007 0.000 1.075 74 I CA -0.231 61.070 61.300 0.003 0.000 1.333 74 I CB 0.499 38.505 38.000 0.011 0.000 1.415 74 I HN -0.206 nan 8.210 nan 0.000 0.502 75 R N 6.712 127.221 120.500 0.016 0.000 2.413 75 R HA 0.241 4.580 4.340 -0.002 0.000 0.333 75 R C -0.338 175.965 176.300 0.006 0.000 1.074 75 R CA -0.002 56.099 56.100 0.002 0.000 0.982 75 R CB 0.043 30.339 30.300 -0.007 0.000 0.981 75 R HN 0.578 nan 8.270 nan 0.000 0.452 76 V N 0.000 119.914 119.914 -0.001 0.000 2.409 76 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 76 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 76 V CB 0.000 31.880 31.823 0.094 0.000 1.184 76 V HN 0.000 nan 8.190 nan 0.000 0.556