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 1h2s_1_B DATA FIRST_RESID 23 DATA SEQUENCE GAVFIFVGAL TVLFGAIAYG EVTAAAATGD AAAVQEAAVS AILGLIILLG DATA SEQUENCE INLGLVAATL 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G C 0.000 175.058 174.900 0.264 0.000 0.946 23 G CA 0.000 45.237 45.100 0.228 0.000 0.502 24 A N 0.494 123.419 122.820 0.174 0.000 2.019 24 A HA 0.211 4.531 4.320 -0.000 0.000 0.219 24 A C 2.637 180.320 177.584 0.165 0.000 1.164 24 A CA 3.497 55.617 52.037 0.139 0.000 0.644 24 A CB -0.818 18.223 19.000 0.069 0.000 0.805 24 A HN 1.385 nan 8.150 nan 0.000 0.449 25 V N -3.945 116.053 119.914 0.140 0.000 2.379 25 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 25 V C 2.204 178.346 176.094 0.080 0.000 1.044 25 V CA 1.672 64.005 62.300 0.055 0.000 1.036 25 V CB -1.437 30.314 31.823 -0.120 0.000 0.664 25 V HN 0.339 nan 8.190 nan 0.000 0.453 26 F N 0.860 120.860 119.950 0.083 0.000 2.134 26 F HA -0.004 4.521 4.527 -0.003 0.000 0.299 26 F C 2.279 178.121 175.800 0.071 0.000 1.097 26 F CA 2.070 60.108 58.000 0.064 0.000 1.264 26 F CB -0.726 38.297 39.000 0.039 0.000 1.001 26 F HN 0.079 nan 8.300 nan 0.000 0.479 27 I N -1.242 119.501 120.570 0.288 0.000 2.179 27 I HA -0.309 3.860 4.170 -0.000 0.000 0.242 27 I C 2.368 178.586 176.117 0.169 0.000 1.088 27 I CA 1.234 62.646 61.300 0.187 0.000 1.357 27 I CB -0.526 37.572 38.000 0.162 0.000 1.051 27 I HN 0.055 nan 8.210 nan 0.000 0.409 28 F N 1.819 121.798 119.950 0.048 0.000 2.046 28 F HA -0.235 4.294 4.527 0.003 0.000 0.297 28 F C 2.516 178.323 175.800 0.011 0.000 1.123 28 F CA 2.178 60.191 58.000 0.021 0.000 1.199 28 F CB -0.572 38.429 39.000 0.002 0.000 0.972 28 F HN -0.031 nan 8.300 nan 0.000 0.474 29 V N -0.833 119.102 119.914 0.035 0.000 2.427 29 V HA -0.024 4.096 4.120 -0.000 0.000 0.248 29 V C 2.376 178.419 176.094 -0.084 0.000 1.051 29 V CA 1.898 64.146 62.300 -0.086 0.000 1.048 29 V CB -1.924 29.892 31.823 -0.010 0.000 0.666 29 V HN 0.394 nan 8.190 nan 0.000 0.456 30 G N -0.031 108.766 108.800 -0.005 0.000 2.402 30 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.216 30 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.216 30 G C 1.739 176.623 174.900 -0.027 0.000 1.162 30 G CA 1.180 46.286 45.100 0.009 0.000 0.777 30 G HN 0.869 nan 8.290 nan 0.000 0.539 31 A N 0.549 123.339 122.820 -0.050 0.000 1.877 31 A HA 0.104 4.423 4.320 -0.000 0.000 0.216 31 A C 2.438 179.958 177.584 -0.107 0.000 1.186 31 A CA 1.229 53.227 52.037 -0.064 0.000 0.620 31 A CB -0.476 18.488 19.000 -0.059 0.000 0.822 31 A HN 0.340 nan 8.150 nan 0.000 0.443 32 L N -0.694 120.397 121.223 -0.220 0.000 2.046 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 32 L C 2.827 179.658 176.870 -0.065 0.000 1.077 32 L CA 1.843 56.557 54.840 -0.210 0.000 0.747 32 L CB -0.752 41.067 42.059 -0.400 0.000 0.896 32 L HN 0.382 nan 8.230 nan 0.000 0.432 33 T N -0.753 113.762 114.554 -0.064 0.000 2.720 33 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 33 T C 1.933 176.673 174.700 0.067 0.000 1.037 33 T CA 1.410 63.513 62.100 0.005 0.000 1.144 33 T CB -0.224 68.633 68.868 -0.017 0.000 0.864 33 T HN 0.083 nan 8.240 nan 0.000 0.444 34 V N 1.451 121.379 119.914 0.024 0.000 2.427 34 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 34 V C 2.361 178.476 176.094 0.036 0.000 1.051 34 V CA 1.206 63.520 62.300 0.024 0.000 1.048 34 V CB -0.667 31.156 31.823 0.001 0.000 0.666 34 V HN 0.333 nan 8.190 nan 0.000 0.456 35 L N -0.348 120.895 121.223 0.032 0.000 2.046 35 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 35 L C 2.151 179.061 176.870 0.066 0.000 1.077 35 L CA 2.025 56.885 54.840 0.033 0.000 0.747 35 L CB -0.824 41.242 42.059 0.013 0.000 0.896 35 L HN 0.311 nan 8.230 nan 0.000 0.432 36 F N 0.332 120.263 119.950 -0.032 0.000 2.134 36 F HA -0.030 4.496 4.527 -0.001 0.000 0.299 36 F C 2.205 178.008 175.800 0.005 0.000 1.097 36 F CA 1.649 59.639 58.000 -0.017 0.000 1.264 36 F CB -0.812 38.172 39.000 -0.026 0.000 1.001 36 F HN 0.155 nan 8.300 nan 0.000 0.479 37 G N -0.362 108.532 108.800 0.156 0.000 2.418 37 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.217 37 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.217 37 G C 1.831 176.748 174.900 0.028 0.000 1.158 37 G CA 0.804 45.955 45.100 0.084 0.000 0.771 37 G HN 0.582 nan 8.290 nan 0.000 0.545 38 A N 0.767 123.599 122.820 0.020 0.000 1.902 38 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 38 A C 2.411 180.014 177.584 0.032 0.000 1.181 38 A CA 1.361 53.428 52.037 0.051 0.000 0.623 38 A CB -0.358 18.658 19.000 0.027 0.000 0.818 38 A HN 0.386 nan 8.150 nan 0.000 0.443 39 I N -0.307 120.213 120.570 -0.083 0.000 2.179 39 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 39 I C 2.993 178.995 176.117 -0.191 0.000 1.088 39 I CA 1.053 62.259 61.300 -0.155 0.000 1.357 39 I CB -0.395 37.453 38.000 -0.252 0.000 1.051 39 I HN 0.357 nan 8.210 nan 0.000 0.409 40 A N 0.310 122.966 122.820 -0.273 0.000 1.877 40 A HA -0.298 4.021 4.320 -0.000 0.000 0.216 40 A C 2.328 179.884 177.584 -0.047 0.000 1.186 40 A CA 1.724 53.638 52.037 -0.204 0.000 0.620 40 A CB -1.145 17.742 19.000 -0.187 0.000 0.822 40 A HN 0.525 nan 8.150 nan 0.000 0.443 41 Y N 1.058 121.298 120.300 -0.100 0.000 2.165 41 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 41 Y C 2.432 178.297 175.900 -0.059 0.000 1.155 41 Y CA 1.421 59.485 58.100 -0.059 0.000 1.164 41 Y CB -0.900 37.534 38.460 -0.043 0.000 0.978 41 Y HN 0.215 nan 8.280 nan 0.000 0.513 42 G N -0.124 108.594 108.800 -0.136 0.000 2.440 42 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 42 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 42 G C 1.560 176.333 174.900 -0.212 0.000 1.154 42 G CA 1.056 46.031 45.100 -0.209 0.000 0.767 42 G HN 0.519 nan 8.290 nan 0.000 0.552 43 E N -0.110 119.995 120.200 -0.159 0.000 2.106 43 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 43 E C 2.780 179.298 176.600 -0.136 0.000 0.984 43 E CA 0.858 57.181 56.400 -0.129 0.000 0.806 43 E CB -0.109 29.528 29.700 -0.105 0.000 0.750 43 E HN 0.334 nan 8.360 nan 0.000 0.458 44 V N 1.279 121.100 119.914 -0.155 0.000 2.343 44 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 44 V C 2.335 178.314 176.094 -0.191 0.000 1.051 44 V CA 2.109 64.327 62.300 -0.137 0.000 1.036 44 V CB -0.712 31.058 31.823 -0.090 0.000 0.654 44 V HN 0.318 nan 8.190 nan 0.000 0.451 45 T N 0.539 114.888 114.554 -0.343 0.000 2.708 45 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 45 T C 2.082 176.669 174.700 -0.189 0.000 1.037 45 T CA 1.620 63.522 62.100 -0.331 0.000 1.146 45 T CB -0.478 68.077 68.868 -0.523 0.000 0.865 45 T HN 0.563 nan 8.240 nan 0.000 0.435 46 A N 1.522 124.240 122.820 -0.170 0.000 1.902 46 A HA 0.128 4.447 4.320 -0.000 0.000 0.217 46 A C 2.654 180.188 177.584 -0.083 0.000 1.181 46 A CA 1.884 53.855 52.037 -0.110 0.000 0.623 46 A CB -1.120 17.821 19.000 -0.097 0.000 0.818 46 A HN 0.518 nan 8.150 nan 0.000 0.443 47 A N -0.196 122.574 122.820 -0.084 0.000 1.898 47 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 47 A C 2.505 180.057 177.584 -0.053 0.000 1.181 47 A CA 1.999 54.000 52.037 -0.060 0.000 0.620 47 A CB -1.013 17.955 19.000 -0.054 0.000 0.819 47 A HN 1.074 nan 8.150 nan 0.000 0.442 48 A N -0.008 122.774 122.820 -0.063 0.000 1.940 48 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 48 A C 2.475 180.034 177.584 -0.042 0.000 1.176 48 A CA 2.069 54.076 52.037 -0.049 0.000 0.631 48 A CB -1.023 17.944 19.000 -0.055 0.000 0.814 48 A HN 1.133 nan 8.150 nan 0.000 0.446 49 A N -0.208 122.581 122.820 -0.051 0.000 1.986 49 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 49 A C 2.425 179.991 177.584 -0.031 0.000 1.171 49 A CA 2.622 54.635 52.037 -0.040 0.000 0.640 49 A CB -1.397 17.575 19.000 -0.046 0.000 0.811 49 A HN 0.848 nan 8.150 nan 0.000 0.451 50 T N -4.211 110.324 114.554 -0.032 0.000 2.821 50 T HA 0.275 4.624 4.350 -0.000 0.000 0.267 50 T C 1.657 176.345 174.700 -0.020 0.000 1.046 50 T CA 1.649 63.734 62.100 -0.024 0.000 1.139 50 T CB -0.430 68.423 68.868 -0.025 0.000 0.871 50 T HN 1.787 nan 8.240 nan 0.000 0.454 51 G N 1.061 109.849 108.800 -0.020 0.000 2.179 51 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.220 51 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.220 51 G C -0.238 174.655 174.900 -0.013 0.000 0.990 51 G CA 0.104 45.195 45.100 -0.015 0.000 0.646 51 G HN 0.838 nan 8.290 nan 0.000 0.517 52 D N 0.733 121.124 120.400 -0.015 0.000 2.380 52 D HA 0.709 5.349 4.640 -0.000 0.000 0.230 52 D C 1.499 177.792 176.300 -0.012 0.000 1.154 52 D CA 0.613 54.606 54.000 -0.012 0.000 0.859 52 D CB 0.801 41.593 40.800 -0.013 0.000 1.045 52 D HN 0.432 nan 8.370 nan 0.000 0.495 53 A N 4.056 126.871 122.820 -0.009 0.000 1.940 53 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 53 A C 2.121 179.701 177.584 -0.006 0.000 1.176 53 A CA 1.887 53.919 52.037 -0.007 0.000 0.631 53 A CB -0.678 18.320 19.000 -0.004 0.000 0.814 53 A HN 0.663 nan 8.150 nan 0.000 0.446 54 A N -0.274 122.542 122.820 -0.006 0.000 1.898 54 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 54 A C 2.491 180.070 177.584 -0.008 0.000 1.181 54 A CA 1.938 53.972 52.037 -0.006 0.000 0.620 54 A CB -0.938 18.059 19.000 -0.005 0.000 0.819 54 A HN 1.048 nan 8.150 nan 0.000 0.442 55 A N -0.483 122.330 122.820 -0.012 0.000 1.902 55 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 55 A C 2.205 179.778 177.584 -0.019 0.000 1.181 55 A CA 1.773 53.800 52.037 -0.016 0.000 0.623 55 A CB -0.863 18.125 19.000 -0.020 0.000 0.818 55 A HN 0.394 nan 8.150 nan 0.000 0.443 56 V N 0.105 120.008 119.914 -0.019 0.000 2.358 56 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 56 V C 2.706 178.793 176.094 -0.011 0.000 1.047 56 V CA 2.216 64.504 62.300 -0.020 0.000 1.035 56 V CB -0.911 30.901 31.823 -0.017 0.000 0.658 56 V HN 0.793 nan 8.190 nan 0.000 0.452 57 Q N 0.204 120.001 119.800 -0.005 0.000 2.096 57 Q HA -0.269 4.070 4.340 -0.000 0.000 0.204 57 Q C 2.187 178.188 176.000 0.001 0.000 0.982 57 Q CA 2.169 57.972 55.803 0.001 0.000 0.850 57 Q CB -0.098 28.641 28.738 0.002 0.000 0.901 57 Q HN 0.750 nan 8.270 nan 0.000 0.422 58 E N 0.093 120.292 120.200 -0.003 0.000 2.077 58 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 58 E C 1.965 178.564 176.600 -0.002 0.000 0.989 58 E CA 0.975 57.374 56.400 -0.001 0.000 0.800 58 E CB -0.164 29.533 29.700 -0.005 0.000 0.746 58 E HN 0.497 nan 8.360 nan 0.000 0.452 59 A N 1.415 124.228 122.820 -0.011 0.000 1.933 59 A HA -0.074 4.245 4.320 -0.000 0.000 0.218 59 A C 2.350 179.930 177.584 -0.006 0.000 1.175 59 A CA 1.587 53.613 52.037 -0.019 0.000 0.628 59 A CB -0.505 18.473 19.000 -0.038 0.000 0.814 59 A HN 0.286 nan 8.150 nan 0.000 0.444 60 A N -0.575 122.247 122.820 0.003 0.000 1.897 60 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 60 A C 2.185 179.786 177.584 0.028 0.000 1.181 60 A CA 1.590 53.638 52.037 0.018 0.000 0.620 60 A CB -0.862 18.149 19.000 0.018 0.000 0.821 60 A HN 0.367 nan 8.150 nan 0.000 0.443 61 V N -0.135 119.793 119.914 0.023 0.000 2.407 61 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 61 V C 2.817 178.935 176.094 0.039 0.000 1.055 61 V CA 2.287 64.604 62.300 0.028 0.000 1.049 61 V CB -0.774 31.061 31.823 0.020 0.000 0.662 61 V HN 0.675 nan 8.190 nan 0.000 0.455 62 S N -0.014 115.708 115.700 0.036 0.000 2.368 62 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 62 S C 2.132 176.785 174.600 0.088 0.000 1.030 62 S CA 1.625 59.856 58.200 0.051 0.000 0.999 62 S CB -0.294 62.923 63.200 0.027 0.000 0.844 62 S HN 0.607 nan 8.310 nan 0.000 0.459 63 A N 1.384 124.246 122.820 0.071 0.000 1.902 63 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 63 A C 2.141 179.821 177.584 0.162 0.000 1.181 63 A CA 1.465 53.569 52.037 0.111 0.000 0.623 63 A CB -0.761 18.274 19.000 0.059 0.000 0.818 63 A HN 0.627 nan 8.150 nan 0.000 0.443 64 I N -0.441 120.189 120.570 0.100 0.000 2.179 64 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 64 I C 2.405 178.567 176.117 0.076 0.000 1.088 64 I CA 1.188 62.537 61.300 0.082 0.000 1.357 64 I CB -0.363 37.668 38.000 0.052 0.000 1.051 64 I HN 0.278 nan 8.210 nan 0.000 0.409 65 L N 0.379 121.644 121.223 0.071 0.000 2.083 65 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 65 L C 2.672 179.577 176.870 0.060 0.000 1.083 65 L CA 1.507 56.378 54.840 0.052 0.000 0.752 65 L CB -1.061 41.026 42.059 0.046 0.000 0.899 65 L HN 0.326 nan 8.230 nan 0.000 0.433 66 G N -0.035 108.850 108.800 0.142 0.000 2.418 66 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 66 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 66 G C 1.633 176.480 174.900 -0.088 0.000 1.158 66 G CA 0.463 45.674 45.100 0.184 0.000 0.771 66 G HN 0.219 nan 8.290 nan 0.000 0.545 67 L N 0.046 121.308 121.223 0.066 0.000 2.093 67 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 67 L C 2.827 179.632 176.870 -0.107 0.000 1.085 67 L CA 0.539 55.338 54.840 -0.068 0.000 0.755 67 L CB -0.269 41.843 42.059 0.089 0.000 0.904 67 L HN 0.209 nan 8.230 nan 0.000 0.435 68 I N -0.243 120.299 120.570 -0.048 0.000 2.226 68 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 68 I C 2.380 178.450 176.117 -0.078 0.000 1.100 68 I CA 1.492 62.764 61.300 -0.046 0.000 1.374 68 I CB -0.186 37.804 38.000 -0.017 0.000 1.057 68 I HN 0.180 nan 8.210 nan 0.000 0.413 69 I N 0.101 120.614 120.570 -0.095 0.000 2.252 69 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 69 I C 2.519 178.538 176.117 -0.164 0.000 1.102 69 I CA 1.053 62.289 61.300 -0.106 0.000 1.385 69 I CB -0.254 37.693 38.000 -0.087 0.000 1.064 69 I HN 0.222 nan 8.210 nan 0.000 0.414 70 L N 0.709 121.759 121.223 -0.288 0.000 2.042 70 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 70 L C 2.294 179.048 176.870 -0.194 0.000 1.076 70 L CA 1.728 56.364 54.840 -0.339 0.000 0.749 70 L CB -0.613 41.087 42.059 -0.597 0.000 0.893 70 L HN 0.188 nan 8.230 nan 0.000 0.432 71 L N -0.448 120.685 121.223 -0.149 0.000 2.046 71 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 71 L C 2.313 179.139 176.870 -0.073 0.000 1.077 71 L CA 2.116 56.901 54.840 -0.092 0.000 0.747 71 L CB -1.360 40.660 42.059 -0.065 0.000 0.896 71 L HN 0.283 nan 8.230 nan 0.000 0.432 72 G N -0.135 108.621 108.800 -0.073 0.000 2.418 72 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 72 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 72 G C 1.596 176.464 174.900 -0.052 0.000 1.158 72 G CA 1.247 46.314 45.100 -0.054 0.000 0.771 72 G HN 0.500 nan 8.290 nan 0.000 0.545 73 I N 1.027 121.557 120.570 -0.067 0.000 2.179 73 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 73 I C 2.564 178.658 176.117 -0.037 0.000 1.088 73 I CA 0.978 62.247 61.300 -0.051 0.000 1.357 73 I CB -0.313 37.648 38.000 -0.065 0.000 1.051 73 I HN 0.077 nan 8.210 nan 0.000 0.409 74 N N 0.862 119.532 118.700 -0.049 0.000 2.120 74 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 74 N C 1.866 177.353 175.510 -0.039 0.000 1.024 74 N CA 1.331 54.361 53.050 -0.032 0.000 0.852 74 N CB -0.411 38.046 38.487 -0.050 0.000 1.003 74 N HN 0.174 nan 8.380 nan 0.000 0.424 75 L N 0.957 122.153 121.223 -0.045 0.000 2.046 75 L HA -0.034 4.305 4.340 -0.000 0.000 0.208 75 L C 2.422 179.270 176.870 -0.037 0.000 1.077 75 L CA 1.565 56.379 54.840 -0.044 0.000 0.747 75 L CB -1.263 40.774 42.059 -0.037 0.000 0.896 75 L HN 0.176 nan 8.230 nan 0.000 0.432 76 G N -0.967 107.814 108.800 -0.031 0.000 2.418 76 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 76 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 76 G C 1.637 176.522 174.900 -0.024 0.000 1.158 76 G CA 0.890 45.975 45.100 -0.025 0.000 0.771 76 G HN 0.326 nan 8.290 nan 0.000 0.545 77 L N 0.903 122.114 121.223 -0.021 0.000 2.017 77 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 77 L C 2.935 179.784 176.870 -0.034 0.000 1.073 77 L CA 1.546 56.376 54.840 -0.018 0.000 0.745 77 L CB -0.655 41.408 42.059 0.006 0.000 0.894 77 L HN 0.086 nan 8.230 nan 0.000 0.432 78 V N 0.243 120.129 119.914 -0.046 0.000 2.287 78 V HA -0.316 3.803 4.120 -0.000 0.000 0.248 78 V C 2.813 178.875 176.094 -0.053 0.000 1.053 78 V CA 1.785 64.044 62.300 -0.068 0.000 1.027 78 V CB -1.492 30.272 31.823 -0.100 0.000 0.646 78 V HN 0.626 nan 8.190 nan 0.000 0.447 79 A N -0.236 122.559 122.820 -0.042 0.000 1.972 79 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 79 A C 2.337 179.905 177.584 -0.027 0.000 1.169 79 A CA 1.914 53.933 52.037 -0.031 0.000 0.635 79 A CB -0.607 18.378 19.000 -0.025 0.000 0.810 79 A HN 0.584 nan 8.150 nan 0.000 0.446 80 A N -0.656 122.148 122.820 -0.027 0.000 2.016 80 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 80 A C 2.296 179.864 177.584 -0.027 0.000 1.162 80 A CA 2.127 54.150 52.037 -0.024 0.000 0.662 80 A CB -0.726 18.261 19.000 -0.022 0.000 0.812 80 A HN 0.674 nan 8.150 nan 0.000 0.450 81 T N -3.019 111.515 114.554 -0.034 0.000 3.046 81 T HA 0.404 4.754 4.350 -0.000 0.000 0.242 81 T C 0.876 175.555 174.700 -0.035 0.000 1.018 81 T CA -0.007 62.070 62.100 -0.038 0.000 1.131 81 T CB -0.304 68.533 68.868 -0.052 0.000 0.904 81 T HN 0.161 nan 8.240 nan 0.000 0.459 82 L N 0.000 121.201 121.223 -0.037 0.000 2.949 82 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 82 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 82 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502