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 3erm_1_A DATA FIRST_RESID 18 DATA SEQUENCE VDRKLADAHD QXLELAELLT DVLIKNVPGL SEKHAEDASI YXAKNRAVFA DATA SEQUENCE AAFKNNATAL SELSEPA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.096 176.094 0.003 0.000 1.182 18 V CA 0.000 62.302 62.300 0.003 0.000 1.235 18 V CB 0.000 31.824 31.823 0.002 0.000 1.184 19 D N 0.573 120.975 120.400 0.002 0.000 2.338 19 D HA 0.091 4.731 4.640 0.000 0.000 0.208 19 D C 1.998 178.300 176.300 0.004 0.000 0.997 19 D CA 1.112 55.112 54.000 0.001 0.000 0.880 19 D CB 0.550 41.348 40.800 -0.003 0.000 0.980 19 D HN 0.473 nan 8.370 nan 0.000 0.509 20 R N 2.291 122.794 120.500 0.005 0.000 2.105 20 R HA -0.092 4.248 4.340 0.000 0.000 0.239 20 R C 1.781 178.088 176.300 0.012 0.000 1.135 20 R CA 1.412 57.517 56.100 0.008 0.000 0.967 20 R CB -0.205 30.098 30.300 0.006 0.000 0.861 20 R HN -0.022 nan 8.270 nan 0.000 0.442 21 K N 0.006 120.413 120.400 0.011 0.000 2.097 21 K HA -0.110 4.210 4.320 0.000 0.000 0.206 21 K C 2.049 178.661 176.600 0.020 0.000 1.049 21 K CA 1.467 57.762 56.287 0.013 0.000 0.933 21 K CB -0.244 32.261 32.500 0.010 0.000 0.717 21 K HN 0.256 nan 8.250 nan 0.000 0.442 22 L N 0.426 121.661 121.223 0.020 0.000 2.291 22 L HA -0.097 4.244 4.340 0.000 0.000 0.214 22 L C 2.243 179.141 176.870 0.046 0.000 1.120 22 L CA 0.529 55.386 54.840 0.028 0.000 0.799 22 L CB -0.152 41.916 42.059 0.014 0.000 0.925 22 L HN 0.124 nan 8.230 nan 0.000 0.446 23 A N -0.367 122.474 122.820 0.035 0.000 1.872 23 A HA -0.190 4.130 4.320 0.000 0.000 0.214 23 A C 1.876 179.501 177.584 0.068 0.000 1.187 23 A CA 1.645 53.711 52.037 0.048 0.000 0.614 23 A CB -0.486 18.529 19.000 0.025 0.000 0.826 23 A HN 0.400 nan 8.150 nan 0.000 0.442 24 D N 0.449 120.874 120.400 0.042 0.000 2.123 24 D HA -0.105 4.535 4.640 0.000 0.000 0.196 24 D C 2.228 178.547 176.300 0.031 0.000 0.992 24 D CA 1.601 55.620 54.000 0.030 0.000 0.833 24 D CB -0.498 40.312 40.800 0.017 0.000 0.954 24 D HN 0.420 nan 8.370 nan 0.000 0.455 25 A N 0.903 123.746 122.820 0.038 0.000 1.877 25 A HA -0.235 4.085 4.320 0.000 0.000 0.216 25 A C 2.118 179.728 177.584 0.043 0.000 1.186 25 A CA 1.702 53.759 52.037 0.032 0.000 0.620 25 A CB -1.002 18.018 19.000 0.034 0.000 0.822 25 A HN 0.377 nan 8.150 nan 0.000 0.443 26 H N -0.220 118.845 119.070 -0.008 0.000 2.387 26 H HA -0.138 4.418 4.556 0.000 0.000 0.299 26 H C 1.216 176.538 175.328 -0.010 0.000 1.090 26 H CA 1.792 57.835 56.048 -0.008 0.000 1.332 26 H CB -0.055 29.704 29.762 -0.005 0.000 1.386 26 H HN 0.395 nan 8.280 nan 0.000 0.516 27 D N 0.797 121.194 120.400 -0.005 0.000 2.117 27 D HA -0.086 4.555 4.640 0.000 0.000 0.198 27 D C 1.076 177.320 176.300 -0.094 0.000 0.982 27 D CA 0.641 54.611 54.000 -0.051 0.000 0.828 27 D CB -0.135 40.673 40.800 0.015 0.000 0.967 27 D HN 0.520 nan 8.370 nan 0.000 0.464 31 E N 1.177 121.319 120.200 -0.096 0.000 2.130 31 E HA -0.265 4.085 4.350 0.000 0.000 0.196 31 E C 2.017 178.575 176.600 -0.069 0.000 0.998 31 E CA 2.027 58.387 56.400 -0.068 0.000 0.806 31 E CB 0.194 29.861 29.700 -0.055 0.000 0.738 31 E HN 0.306 nan 8.360 nan 0.000 0.459 32 L N 0.604 121.777 121.223 -0.082 0.000 2.056 32 L HA -0.030 4.310 4.340 0.000 0.000 0.207 32 L C 2.248 179.064 176.870 -0.090 0.000 1.078 32 L CA 2.051 56.839 54.840 -0.086 0.000 0.749 32 L CB -0.600 41.401 42.059 -0.096 0.000 0.901 32 L HN 0.143 nan 8.230 nan 0.000 0.433 33 A N -0.919 121.846 122.820 -0.092 0.000 1.930 33 A HA -0.235 4.085 4.320 0.000 0.000 0.217 33 A C 2.325 179.872 177.584 -0.063 0.000 1.175 33 A CA 1.652 53.640 52.037 -0.083 0.000 0.627 33 A CB -0.667 18.287 19.000 -0.077 0.000 0.815 33 A HN 0.597 nan 8.150 nan 0.000 0.443 34 E N -0.197 119.968 120.200 -0.059 0.000 2.072 34 E HA -0.144 4.206 4.350 0.000 0.000 0.191 34 E C 1.892 178.466 176.600 -0.042 0.000 0.985 34 E CA 1.049 57.422 56.400 -0.045 0.000 0.801 34 E CB -0.169 29.506 29.700 -0.041 0.000 0.750 34 E HN 0.638 nan 8.360 nan 0.000 0.452 35 L N 0.267 121.461 121.223 -0.050 0.000 2.072 35 L HA -0.157 4.183 4.340 0.000 0.000 0.205 35 L C 2.444 179.284 176.870 -0.050 0.000 1.079 35 L CA 0.194 55.006 54.840 -0.047 0.000 0.752 35 L CB -0.313 41.716 42.059 -0.050 0.000 0.906 35 L HN 0.230 nan 8.230 nan 0.000 0.436 36 L N -0.163 121.021 121.223 -0.064 0.000 2.042 36 L HA -0.216 4.124 4.340 0.000 0.000 0.210 36 L C 2.623 179.465 176.870 -0.046 0.000 1.076 36 L CA 2.004 56.803 54.840 -0.069 0.000 0.749 36 L CB -1.336 40.667 42.059 -0.094 0.000 0.893 36 L HN 0.243 nan 8.230 nan 0.000 0.432 37 T N -1.127 113.404 114.554 -0.038 0.000 2.684 37 T HA -0.234 4.116 4.350 0.000 0.000 0.267 37 T C 1.581 176.270 174.700 -0.018 0.000 1.036 37 T CA 1.684 63.771 62.100 -0.022 0.000 1.148 37 T CB -0.270 68.586 68.868 -0.020 0.000 0.863 37 T HN 0.373 nan 8.240 nan 0.000 0.436 38 D N 0.843 121.230 120.400 -0.022 0.000 2.117 38 D HA -0.101 4.540 4.640 0.000 0.000 0.198 38 D C 2.224 178.514 176.300 -0.016 0.000 0.982 38 D CA 1.282 55.272 54.000 -0.018 0.000 0.828 38 D CB -0.208 40.580 40.800 -0.020 0.000 0.967 38 D HN 0.325 nan 8.370 nan 0.000 0.464 39 V N -0.912 118.989 119.914 -0.021 0.000 2.548 39 V HA -0.082 4.038 4.120 0.000 0.000 0.249 39 V C 2.256 178.345 176.094 -0.009 0.000 1.055 39 V CA 1.088 63.377 62.300 -0.017 0.000 1.065 39 V CB -0.670 31.138 31.823 -0.025 0.000 0.681 39 V HN 0.243 nan 8.190 nan 0.000 0.462 40 L N 0.502 121.720 121.223 -0.009 0.000 2.044 40 L HA -0.012 4.328 4.340 0.000 0.000 0.205 40 L C 2.718 179.593 176.870 0.008 0.000 1.075 40 L CA 2.167 57.009 54.840 0.003 0.000 0.747 40 L CB -0.562 41.499 42.059 0.005 0.000 0.903 40 L HN 0.489 nan 8.230 nan 0.000 0.435 41 I N -2.244 118.328 120.570 0.005 0.000 2.454 41 I HA -0.233 3.937 4.170 0.000 0.000 0.254 41 I C 2.094 178.214 176.117 0.004 0.000 1.156 41 I CA 1.476 62.779 61.300 0.006 0.000 1.433 41 I CB -0.371 37.630 38.000 0.002 0.000 1.082 41 I HN 0.084 nan 8.210 nan 0.000 0.432 42 K N 0.813 121.213 120.400 0.001 0.000 2.432 42 K HA 0.082 4.402 4.320 0.000 0.000 0.196 42 K C 1.061 177.664 176.600 0.005 0.000 1.038 42 K CA 0.623 56.910 56.287 0.001 0.000 0.986 42 K CB 0.006 32.504 32.500 -0.002 0.000 0.782 42 K HN 0.455 nan 8.250 nan 0.000 0.485 43 N N -0.429 118.276 118.700 0.008 0.000 2.145 43 N HA 0.050 4.790 4.740 0.000 0.000 0.219 43 N C -0.981 174.539 175.510 0.016 0.000 1.266 43 N CA 0.223 53.279 53.050 0.011 0.000 0.902 43 N CB 1.761 40.255 38.487 0.012 0.000 1.078 43 N HN -0.172 nan 8.380 nan 0.000 0.513 44 V N 3.469 123.394 119.914 0.017 0.000 2.305 44 V HA 0.351 4.471 4.120 0.000 0.000 0.275 44 V C -2.427 173.679 176.094 0.020 0.000 1.020 44 V CA -1.567 60.745 62.300 0.021 0.000 0.811 44 V CB 1.280 33.120 31.823 0.027 0.000 1.031 44 V HN -0.120 nan 8.190 nan 0.000 0.439 45 P HA 0.299 nan 4.420 nan 0.000 0.267 45 P C 1.097 178.409 177.300 0.019 0.000 1.209 45 P CA 1.217 64.326 63.100 0.015 0.000 0.763 45 P CB 0.841 32.548 31.700 0.013 0.000 0.816 46 G N 2.029 110.840 108.800 0.019 0.000 2.195 46 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 46 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 46 G C -0.171 174.751 174.900 0.036 0.000 0.984 46 G CA -0.292 44.822 45.100 0.023 0.000 0.633 46 G HN 0.582 nan 8.290 nan 0.000 0.525 47 L N 3.106 124.353 121.223 0.039 0.000 2.360 47 L HA 0.665 5.005 4.340 0.000 0.000 0.276 47 L C 1.086 177.984 176.870 0.046 0.000 1.121 47 L CA 0.071 54.948 54.840 0.061 0.000 0.845 47 L CB 0.882 42.974 42.059 0.054 0.000 1.143 47 L HN 0.673 nan 8.230 nan 0.000 0.452 48 S N 2.452 118.183 115.700 0.052 0.000 2.603 48 S HA 0.161 4.631 4.470 0.000 0.000 0.268 48 S C 0.947 175.532 174.600 -0.025 0.000 1.317 48 S CA -0.008 58.177 58.200 -0.024 0.000 1.012 48 S CB 0.820 63.941 63.200 -0.131 0.000 0.926 48 S HN 0.804 nan 8.310 nan 0.000 0.539 49 E N 1.310 121.485 120.200 -0.042 0.000 2.038 49 E HA -0.214 4.136 4.350 0.000 0.000 0.195 49 E C 2.038 178.617 176.600 -0.034 0.000 1.000 49 E CA 1.546 57.928 56.400 -0.029 0.000 0.803 49 E CB -0.162 29.519 29.700 -0.031 0.000 0.750 49 E HN 0.793 nan 8.360 nan 0.000 0.448 50 K N -0.182 120.168 120.400 -0.084 0.000 2.020 50 K HA -0.260 4.060 4.320 0.000 0.000 0.212 50 K C 1.909 178.498 176.600 -0.019 0.000 1.050 50 K CA 2.123 58.357 56.287 -0.088 0.000 0.929 50 K CB -0.327 32.069 32.500 -0.173 0.000 0.714 50 K HN 0.392 nan 8.250 nan 0.000 0.443 51 H N -0.686 118.382 119.070 -0.003 0.000 2.387 51 H HA -0.053 4.503 4.556 0.000 0.000 0.299 51 H C 2.087 177.413 175.328 -0.003 0.000 1.090 51 H CA 0.822 56.868 56.048 -0.004 0.000 1.332 51 H CB 0.052 29.811 29.762 -0.004 0.000 1.386 51 H HN 0.437 nan 8.280 nan 0.000 0.516 52 A N 0.923 123.809 122.820 0.110 0.000 1.930 52 A HA -0.208 4.112 4.320 0.000 0.000 0.217 52 A C 2.158 179.763 177.584 0.035 0.000 1.175 52 A CA 1.626 53.697 52.037 0.055 0.000 0.627 52 A CB -0.352 18.667 19.000 0.031 0.000 0.815 52 A HN 0.495 nan 8.150 nan 0.000 0.443 53 E N -0.230 119.988 120.200 0.031 0.000 2.031 53 E HA -0.240 4.110 4.350 0.000 0.000 0.193 53 E C 1.344 177.964 176.600 0.033 0.000 0.994 53 E CA 1.439 57.850 56.400 0.019 0.000 0.800 53 E CB -0.113 29.593 29.700 0.011 0.000 0.752 53 E HN 0.523 nan 8.360 nan 0.000 0.447 54 D N -0.193 120.241 120.400 0.057 0.000 2.117 54 D HA -0.129 4.511 4.640 0.000 0.000 0.197 54 D C 1.727 178.073 176.300 0.077 0.000 0.987 54 D CA 1.369 55.410 54.000 0.069 0.000 0.829 54 D CB -0.230 40.623 40.800 0.089 0.000 0.961 54 D HN 0.268 nan 8.370 nan 0.000 0.460 55 A N 0.203 123.061 122.820 0.063 0.000 1.968 55 A HA -0.060 4.260 4.320 0.000 0.000 0.217 55 A C 2.419 180.032 177.584 0.047 0.000 1.169 55 A CA 1.279 53.355 52.037 0.065 0.000 0.638 55 A CB -0.305 18.716 19.000 0.036 0.000 0.812 55 A HN 0.106 nan 8.150 nan 0.000 0.446 56 S N -0.052 115.652 115.700 0.007 0.000 2.368 56 S HA -0.068 4.402 4.470 0.000 0.000 0.224 56 S C 1.772 176.342 174.600 -0.051 0.000 1.029 56 S CA 1.333 59.505 58.200 -0.046 0.000 0.988 56 S CB -0.420 62.756 63.200 -0.040 0.000 0.838 56 S HN 0.553 nan 8.310 nan 0.000 0.462 57 I N 0.015 120.584 120.570 -0.000 0.000 2.361 57 I HA -0.123 4.047 4.170 0.000 0.000 0.251 57 I C 1.463 177.591 176.117 0.019 0.000 1.133 57 I CA 0.731 62.033 61.300 0.003 0.000 1.413 57 I CB -0.279 37.743 38.000 0.036 0.000 1.073 57 I HN 0.308 nan 8.210 nan 0.000 0.424 61 K N 0.948 121.268 120.400 -0.132 0.000 2.360 61 K HA 0.050 4.370 4.320 0.000 0.000 0.201 61 K C 0.056 176.602 176.600 -0.090 0.000 1.046 61 K CA 1.152 57.385 56.287 -0.090 0.000 0.945 61 K CB -0.057 32.403 32.500 -0.066 0.000 0.750 61 K HN 0.452 nan 8.250 nan 0.000 0.464 62 N N 0.763 119.398 118.700 -0.108 0.000 2.480 62 N HA 0.035 4.775 4.740 0.000 0.000 0.281 62 N C 0.609 176.218 175.510 0.166 0.000 1.381 62 N CA -0.033 53.027 53.050 0.017 0.000 0.903 62 N CB 0.817 39.317 38.487 0.022 0.000 1.274 62 N HN 0.253 nan 8.380 nan 0.000 0.505 63 R N 0.194 120.728 120.500 0.057 0.000 2.127 63 R HA -0.011 4.329 4.340 0.000 0.000 0.238 63 R C 1.718 178.082 176.300 0.107 0.000 1.134 63 R CA 1.549 57.691 56.100 0.069 0.000 0.975 63 R CB -0.289 30.002 30.300 -0.014 0.000 0.865 63 R HN 0.025 nan 8.270 nan 0.000 0.447 64 A N 1.256 124.118 122.820 0.069 0.000 1.968 64 A HA 0.014 4.334 4.320 0.000 0.000 0.217 64 A C 2.327 179.945 177.584 0.056 0.000 1.169 64 A CA 1.193 53.262 52.037 0.052 0.000 0.638 64 A CB -0.209 18.807 19.000 0.026 0.000 0.812 64 A HN 0.182 nan 8.150 nan 0.000 0.446 65 V N -1.402 118.541 119.914 0.047 0.000 2.548 65 V HA -0.159 3.961 4.120 0.000 0.000 0.249 65 V C 2.207 178.260 176.094 -0.068 0.000 1.055 65 V CA 1.590 63.864 62.300 -0.043 0.000 1.065 65 V CB -0.898 30.850 31.823 -0.124 0.000 0.681 65 V HN 0.562 nan 8.190 nan 0.000 0.462 66 F N 0.797 120.783 119.950 0.061 0.000 2.163 66 F HA -0.033 4.494 4.527 0.000 0.000 0.297 66 F C 2.479 178.417 175.800 0.230 0.000 1.094 66 F CA 1.302 59.408 58.000 0.177 0.000 1.290 66 F CB -0.868 38.215 39.000 0.137 0.000 1.017 66 F HN 0.081 nan 8.300 nan 0.000 0.483 67 A N 0.188 123.159 122.820 0.253 0.000 1.917 67 A HA -0.183 4.138 4.320 0.000 0.000 0.219 67 A C 2.397 180.076 177.584 0.158 0.000 1.182 67 A CA 2.052 54.187 52.037 0.163 0.000 0.633 67 A CB -1.322 17.727 19.000 0.082 0.000 0.819 67 A HN 0.329 nan 8.150 nan 0.000 0.448 68 A N -0.344 122.539 122.820 0.105 0.000 1.898 68 A HA 0.218 4.538 4.320 0.000 0.000 0.216 68 A C 2.527 180.146 177.584 0.057 0.000 1.181 68 A CA 1.990 54.062 52.037 0.059 0.000 0.620 68 A CB -1.075 17.934 19.000 0.016 0.000 0.819 68 A HN 1.080 nan 8.150 nan 0.000 0.442 69 A N -0.814 122.037 122.820 0.052 0.000 1.873 69 A HA -0.104 4.216 4.320 0.000 0.000 0.218 69 A C 2.014 179.592 177.584 -0.010 0.000 1.193 69 A CA 1.736 53.761 52.037 -0.020 0.000 0.629 69 A CB -0.884 18.055 19.000 -0.102 0.000 0.826 69 A HN 0.492 nan 8.150 nan 0.000 0.447 70 F N -0.341 119.632 119.950 0.038 0.000 2.186 70 F HA -0.061 4.466 4.527 0.000 0.000 0.299 70 F C 2.324 178.141 175.800 0.027 0.000 1.090 70 F CA 1.733 59.761 58.000 0.046 0.000 1.307 70 F CB -0.084 38.958 39.000 0.070 0.000 1.019 70 F HN 0.135 nan 8.300 nan 0.000 0.489 71 K N 0.253 120.774 120.400 0.201 0.000 2.103 71 K HA -0.180 4.140 4.320 0.000 0.000 0.207 71 K C 0.905 177.543 176.600 0.063 0.000 1.048 71 K CA 1.964 58.317 56.287 0.111 0.000 0.930 71 K CB -0.041 32.506 32.500 0.079 0.000 0.716 71 K HN 0.576 nan 8.250 nan 0.000 0.444 72 N N -1.963 116.759 118.700 0.038 0.000 2.844 72 N HA -0.112 4.628 4.740 0.000 0.000 0.347 72 N C -0.700 174.799 175.510 -0.017 0.000 0.787 72 N CA -0.376 52.679 53.050 0.009 0.000 1.609 72 N CB -0.169 38.324 38.487 0.009 0.000 0.995 72 N HN 0.053 nan 8.380 nan 0.000 1.595 73 N N 1.407 120.094 118.700 -0.022 0.000 2.415 73 N HA 0.460 5.200 4.740 0.000 0.000 0.246 73 N C 0.888 176.358 175.510 -0.066 0.000 1.078 73 N CA -0.021 53.005 53.050 -0.040 0.000 0.942 73 N CB 1.831 40.298 38.487 -0.032 0.000 1.140 73 N HN 0.440 nan 8.380 nan 0.000 0.501 74 A N 3.107 125.873 122.820 -0.090 0.000 2.009 74 A HA -0.306 4.015 4.320 0.000 0.000 0.222 74 A C 2.298 179.818 177.584 -0.107 0.000 1.175 74 A CA 2.330 54.291 52.037 -0.125 0.000 0.651 74 A CB -1.286 17.641 19.000 -0.120 0.000 0.815 74 A HN 0.880 nan 8.150 nan 0.000 0.459 75 T N -2.519 111.988 114.554 -0.078 0.000 3.025 75 T HA 0.174 4.524 4.350 0.000 0.000 0.270 75 T C 1.641 176.297 174.700 -0.074 0.000 1.126 75 T CA 1.273 63.332 62.100 -0.067 0.000 1.105 75 T CB -0.449 68.391 68.868 -0.048 0.000 0.884 75 T HN 0.671 nan 8.240 nan 0.000 0.522 76 A N 1.356 124.126 122.820 -0.082 0.000 2.121 76 A HA 0.239 4.559 4.320 0.000 0.000 0.218 76 A C 2.248 179.756 177.584 -0.127 0.000 1.154 76 A CA 0.702 52.688 52.037 -0.085 0.000 0.679 76 A CB -0.815 18.143 19.000 -0.069 0.000 0.795 76 A HN 0.594 nan 8.150 nan 0.000 0.458 77 L N -0.853 120.269 121.223 -0.168 0.000 2.191 77 L HA -0.143 4.197 4.340 0.000 0.000 0.212 77 L C 2.639 179.435 176.870 -0.123 0.000 1.103 77 L CA 1.058 55.766 54.840 -0.221 0.000 0.769 77 L CB -0.484 41.438 42.059 -0.229 0.000 0.908 77 L HN 0.299 nan 8.230 nan 0.000 0.438 78 S N -0.126 115.524 115.700 -0.083 0.000 2.423 78 S HA -0.228 4.242 4.470 0.000 0.000 0.238 78 S C 1.720 176.295 174.600 -0.041 0.000 1.028 78 S CA 1.396 59.566 58.200 -0.050 0.000 1.000 78 S CB -0.235 62.940 63.200 -0.041 0.000 0.797 78 S HN 0.523 nan 8.310 nan 0.000 0.487 79 E N 0.166 120.332 120.200 -0.056 0.000 2.482 79 E HA 0.053 4.403 4.350 0.000 0.000 0.196 79 E C -0.184 176.399 176.600 -0.029 0.000 1.047 79 E CA 0.063 56.439 56.400 -0.040 0.000 0.869 79 E CB -0.018 29.655 29.700 -0.044 0.000 0.836 79 E HN 0.464 nan 8.360 nan 0.000 0.520 80 L N 2.504 123.707 121.223 -0.034 0.000 2.418 80 L HA 0.051 4.391 4.340 0.000 0.000 0.274 80 L C 0.810 177.710 176.870 0.050 0.000 1.135 80 L CA -0.548 54.304 54.840 0.020 0.000 0.870 80 L CB 0.504 42.597 42.059 0.056 0.000 1.154 80 L HN 0.045 nan 8.230 nan 0.000 0.462 81 S N 2.528 118.266 115.700 0.063 0.000 2.608 81 S HA 0.180 4.651 4.470 0.000 0.000 0.261 81 S C 0.104 174.748 174.600 0.073 0.000 1.314 81 S CA -0.980 57.253 58.200 0.056 0.000 0.992 81 S CB 0.891 64.121 63.200 0.050 0.000 0.935 81 S HN 0.497 nan 8.310 nan 0.000 0.564 82 E N 2.091 122.320 120.200 0.049 0.000 2.415 82 E HA 0.166 4.516 4.350 0.000 0.000 0.262 82 E C -1.831 174.799 176.600 0.051 0.000 1.038 82 E CA -1.116 55.309 56.400 0.041 0.000 0.921 82 E CB -0.263 29.452 29.700 0.024 0.000 0.950 82 E HN 0.554 nan 8.360 nan 0.000 0.438 83 P HA 0.062 nan 4.420 nan 0.000 0.266 83 P C -0.674 176.644 177.300 0.031 0.000 1.195 83 P CA 0.022 63.141 63.100 0.032 0.000 0.768 83 P CB 0.634 32.324 31.700 -0.017 0.000 0.838 84 A N 0.000 122.846 122.820 0.043 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 52.058 52.037 0.035 0.000 0.836 84 A CB 0.000 19.026 19.000 0.044 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486