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 3brt_1_B DATA FIRST_RESID 49 DATA SEQUENCE ETLQRCLEEN QELRDAIRQS NQILRERCEE LLHFQASQRE EKEFLMCKFQ DATA SEQUENCE EARKLVERLG L 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 49 E HA 0.000 nan 4.350 nan 0.000 0.291 49 E C 0.000 176.600 176.600 -0.000 0.000 1.382 49 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 49 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 50 T N 3.974 118.528 114.554 -0.000 0.000 2.951 50 T HA -0.026 4.322 4.350 -0.004 0.000 0.268 50 T C 1.517 176.217 174.700 -0.000 0.000 1.073 50 T CA 0.838 62.938 62.100 -0.000 0.000 1.134 50 T CB -0.039 68.829 68.868 -0.000 0.000 0.884 50 T HN 0.437 nan 8.240 nan 0.000 0.479 51 L N 0.820 122.043 121.223 -0.000 0.000 1.988 51 L HA -0.148 4.190 4.340 -0.004 0.000 0.207 51 L C 2.757 179.627 176.870 -0.000 0.000 1.071 51 L CA 1.638 56.478 54.840 0.000 0.000 0.744 51 L CB -0.413 41.647 42.059 0.000 0.000 0.893 51 L HN 0.292 nan 8.230 nan 0.000 0.433 52 Q N -0.716 119.084 119.800 -0.000 0.000 2.152 52 Q HA -0.297 4.041 4.340 -0.004 0.000 0.206 52 Q C 2.210 178.210 176.000 -0.000 0.000 0.985 52 Q CA 1.833 57.636 55.803 -0.000 0.000 0.863 52 Q CB -0.265 28.473 28.738 -0.000 0.000 0.904 52 Q HN 0.383 nan 8.270 nan 0.000 0.422 53 R N -0.106 120.394 120.500 -0.000 0.000 2.081 53 R HA -0.147 4.191 4.340 -0.004 0.000 0.235 53 R C 2.187 178.487 176.300 -0.000 0.000 1.131 53 R CA 1.523 57.623 56.100 -0.000 0.000 0.960 53 R CB -0.363 29.937 30.300 -0.000 0.000 0.856 53 R HN 0.322 nan 8.270 nan 0.000 0.436 54 C N 0.156 119.455 119.300 -0.000 0.000 2.466 54 C HA 0.057 4.514 4.460 -0.004 0.000 0.278 54 C C 2.559 177.549 174.990 -0.000 0.000 1.288 54 C CA 0.351 59.369 59.018 -0.000 0.000 1.722 54 C CB -0.800 26.940 27.740 0.000 0.000 2.017 54 C HN 0.500 nan 8.230 nan 0.000 0.488 55 L N 0.817 122.040 121.223 0.000 0.000 2.046 55 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 55 L C 2.976 179.846 176.870 -0.000 0.000 1.077 55 L CA 2.227 57.067 54.840 0.000 0.000 0.747 55 L CB -0.916 41.143 42.059 0.000 0.000 0.896 55 L HN 0.529 nan 8.230 nan 0.000 0.432 56 E N 0.097 120.297 120.200 -0.000 0.000 2.106 56 E HA -0.277 4.071 4.350 -0.004 0.000 0.192 56 E C 2.016 178.616 176.600 -0.000 0.000 0.984 56 E CA 1.400 57.800 56.400 -0.000 0.000 0.806 56 E CB -0.561 29.139 29.700 -0.000 0.000 0.750 56 E HN 0.616 nan 8.360 nan 0.000 0.458 57 E N -0.332 119.868 120.200 -0.000 0.000 2.285 57 E HA -0.138 4.210 4.350 -0.004 0.000 0.194 57 E C 1.992 178.592 176.600 -0.000 0.000 0.997 57 E CA 0.877 57.277 56.400 -0.000 0.000 0.845 57 E CB -0.077 29.623 29.700 -0.000 0.000 0.782 57 E HN 0.484 nan 8.360 nan 0.000 0.491 58 N N 0.417 119.117 118.700 -0.000 0.000 2.135 58 N HA -0.200 4.538 4.740 -0.004 0.000 0.186 58 N C 1.868 177.378 175.510 0.000 0.000 1.027 58 N CA 1.307 54.357 53.050 0.000 0.000 0.849 58 N CB -0.019 38.468 38.487 0.000 0.000 1.002 58 N HN -0.026 nan 8.380 nan 0.000 0.425 59 Q N 0.460 120.260 119.800 0.000 0.000 2.050 59 Q HA -0.111 4.227 4.340 -0.004 0.000 0.202 59 Q C 2.146 178.146 176.000 -0.000 0.000 0.980 59 Q CA 2.550 58.353 55.803 0.000 0.000 0.840 59 Q CB -0.796 27.942 28.738 -0.000 0.000 0.898 59 Q HN 0.541 nan 8.270 nan 0.000 0.424 60 E N 0.177 120.377 120.200 -0.000 0.000 2.110 60 E HA -0.118 4.230 4.350 -0.004 0.000 0.193 60 E C 1.951 178.551 176.600 -0.000 0.000 0.988 60 E CA 1.434 57.833 56.400 -0.000 0.000 0.804 60 E CB -0.885 28.814 29.700 -0.001 0.000 0.745 60 E HN 0.499 nan 8.360 nan 0.000 0.458 61 L N -0.598 120.625 121.223 -0.000 0.000 2.156 61 L HA -0.030 4.307 4.340 -0.004 0.000 0.208 61 L C 2.869 179.739 176.870 0.000 0.000 1.095 61 L CA 1.186 56.026 54.840 -0.000 0.000 0.770 61 L CB -0.091 41.968 42.059 -0.000 0.000 0.914 61 L HN 0.211 nan 8.230 nan 0.000 0.439 62 R N -0.269 120.231 120.500 0.000 0.000 2.148 62 R HA -0.103 4.234 4.340 -0.004 0.000 0.223 62 R C 1.502 177.802 176.300 0.000 0.000 1.088 62 R CA 1.005 57.105 56.100 0.000 0.000 0.985 62 R CB -0.231 30.069 30.300 0.000 0.000 0.880 62 R HN 0.347 nan 8.270 nan 0.000 0.451 63 D N 0.620 121.020 120.400 0.000 0.000 2.194 63 D HA -0.016 4.622 4.640 -0.004 0.000 0.204 63 D C 1.796 178.096 176.300 -0.000 0.000 0.964 63 D CA 1.110 55.110 54.000 -0.000 0.000 0.846 63 D CB -0.098 40.702 40.800 -0.000 0.000 0.962 63 D HN 0.190 nan 8.370 nan 0.000 0.490 64 A N 1.218 124.038 122.820 -0.000 0.000 1.898 64 A HA -0.118 4.200 4.320 -0.004 0.000 0.216 64 A C 2.190 179.774 177.584 -0.000 0.000 1.181 64 A CA 0.756 52.792 52.037 -0.001 0.000 0.620 64 A CB -0.454 18.545 19.000 -0.001 0.000 0.819 64 A HN 0.094 nan 8.150 nan 0.000 0.442 65 I N 0.021 120.591 120.570 0.000 0.000 2.202 65 I HA -0.199 3.968 4.170 -0.004 0.000 0.242 65 I C 2.580 178.698 176.117 0.001 0.000 1.091 65 I CA 1.403 62.704 61.300 0.001 0.000 1.368 65 I CB -1.124 36.877 38.000 0.001 0.000 1.058 65 I HN 0.403 nan 8.210 nan 0.000 0.410 66 R N 0.598 121.099 120.500 0.001 0.000 2.105 66 R HA -0.218 4.120 4.340 -0.004 0.000 0.239 66 R C 2.392 178.693 176.300 0.001 0.000 1.135 66 R CA 1.917 58.018 56.100 0.001 0.000 0.967 66 R CB -0.864 29.436 30.300 0.001 0.000 0.861 66 R HN 0.552 nan 8.270 nan 0.000 0.442 67 Q N 0.874 120.674 119.800 0.001 0.000 2.033 67 Q HA -0.074 4.264 4.340 -0.004 0.000 0.196 67 Q C 2.079 178.079 176.000 0.000 0.000 0.970 67 Q CA 1.617 57.420 55.803 0.000 0.000 0.828 67 Q CB -0.940 27.797 28.738 -0.001 0.000 0.895 67 Q HN 0.377 nan 8.270 nan 0.000 0.440 68 S N 0.807 116.507 115.700 -0.000 0.000 2.387 68 S HA -0.241 4.227 4.470 -0.004 0.000 0.230 68 S C 1.852 176.453 174.600 0.001 0.000 1.035 68 S CA 1.699 59.899 58.200 -0.000 0.000 1.014 68 S CB -0.401 62.799 63.200 -0.000 0.000 0.836 68 S HN 0.737 nan 8.310 nan 0.000 0.466 69 N N 1.282 119.984 118.700 0.002 0.000 2.120 69 N HA -0.113 4.625 4.740 -0.004 0.000 0.188 69 N C 1.811 177.324 175.510 0.005 0.000 1.024 69 N CA 1.326 54.378 53.050 0.004 0.000 0.852 69 N CB -0.754 37.735 38.487 0.004 0.000 1.003 69 N HN 0.648 nan 8.380 nan 0.000 0.424 70 Q N 0.376 120.178 119.800 0.004 0.000 2.077 70 Q HA -0.118 4.219 4.340 -0.004 0.000 0.206 70 Q C 1.988 177.991 176.000 0.004 0.000 0.989 70 Q CA 1.333 57.138 55.803 0.004 0.000 0.853 70 Q CB -0.144 28.595 28.738 0.003 0.000 0.907 70 Q HN 0.347 nan 8.270 nan 0.000 0.418 71 I N 0.430 121.002 120.570 0.002 0.000 2.179 71 I HA -0.318 3.850 4.170 -0.004 0.000 0.242 71 I C 2.239 178.358 176.117 0.003 0.000 1.088 71 I CA 0.968 62.268 61.300 0.001 0.000 1.357 71 I CB -0.174 37.825 38.000 -0.002 0.000 1.051 71 I HN 0.260 nan 8.210 nan 0.000 0.409 72 L N 0.571 121.796 121.223 0.004 0.000 2.079 72 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 72 L C 2.803 179.680 176.870 0.012 0.000 1.081 72 L CA 1.392 56.236 54.840 0.007 0.000 0.752 72 L CB -0.769 41.294 42.059 0.006 0.000 0.896 72 L HN 0.367 nan 8.230 nan 0.000 0.433 73 R N 0.746 121.254 120.500 0.013 0.000 2.090 73 R HA -0.147 4.191 4.340 -0.004 0.000 0.228 73 R C 2.038 178.353 176.300 0.025 0.000 1.110 73 R CA 1.605 57.716 56.100 0.018 0.000 0.973 73 R CB -0.468 29.842 30.300 0.017 0.000 0.869 73 R HN 0.356 nan 8.270 nan 0.000 0.440 74 E N 1.830 122.041 120.200 0.019 0.000 2.051 74 E HA -0.166 4.182 4.350 -0.004 0.000 0.192 74 E C 2.108 178.723 176.600 0.025 0.000 0.991 74 E CA 1.500 57.912 56.400 0.020 0.000 0.799 74 E CB -0.506 29.199 29.700 0.008 0.000 0.748 74 E HN 0.368 nan 8.360 nan 0.000 0.449 75 R N -0.374 120.136 120.500 0.016 0.000 2.081 75 R HA 0.014 4.351 4.340 -0.004 0.000 0.235 75 R C 2.461 178.779 176.300 0.030 0.000 1.131 75 R CA 1.356 57.464 56.100 0.014 0.000 0.960 75 R CB -1.282 29.019 30.300 0.002 0.000 0.856 75 R HN 0.608 nan 8.270 nan 0.000 0.436 76 C N -0.020 119.300 119.300 0.033 0.000 2.425 76 C HA -0.062 4.396 4.460 -0.004 0.000 0.277 76 C C 2.479 177.511 174.990 0.070 0.000 1.280 76 C CA 0.727 59.770 59.018 0.042 0.000 1.744 76 C CB -0.660 27.099 27.740 0.032 0.000 1.989 76 C HN 0.587 nan 8.230 nan 0.000 0.491 77 E N 0.947 121.200 120.200 0.089 0.000 2.047 77 E HA -0.242 4.106 4.350 -0.004 0.000 0.191 77 E C 2.110 178.878 176.600 0.279 0.000 0.987 77 E CA 1.193 57.691 56.400 0.162 0.000 0.799 77 E CB -0.243 29.547 29.700 0.149 0.000 0.752 77 E HN 0.690 nan 8.360 nan 0.000 0.449 78 E N 0.009 120.307 120.200 0.163 0.000 2.097 78 E HA -0.223 4.124 4.350 -0.004 0.000 0.196 78 E C 2.115 178.826 176.600 0.185 0.000 1.000 78 E CA 1.078 57.563 56.400 0.141 0.000 0.804 78 E CB -0.029 29.700 29.700 0.049 0.000 0.740 78 E HN 0.214 nan 8.360 nan 0.000 0.454 79 L N 0.778 122.081 121.223 0.133 0.000 2.179 79 L HA -0.011 4.327 4.340 -0.004 0.000 0.208 79 L C 2.114 179.092 176.870 0.179 0.000 1.096 79 L CA 1.081 56.005 54.840 0.140 0.000 0.779 79 L CB -0.343 41.760 42.059 0.074 0.000 0.922 79 L HN 0.309 nan 8.230 nan 0.000 0.443 80 L N -1.644 119.652 121.223 0.121 0.000 2.056 80 L HA -0.228 4.110 4.340 -0.004 0.000 0.207 80 L C 2.309 179.181 176.870 0.003 0.000 1.078 80 L CA 1.353 56.212 54.840 0.031 0.000 0.749 80 L CB -0.342 41.689 42.059 -0.045 0.000 0.901 80 L HN 0.350 nan 8.230 nan 0.000 0.433 81 H N -1.275 117.842 119.070 0.079 0.000 2.389 81 H HA -0.204 4.349 4.556 -0.005 0.000 0.299 81 H C 1.726 177.110 175.328 0.093 0.000 1.081 81 H CA 2.341 58.431 56.048 0.070 0.000 1.345 81 H CB -0.190 29.610 29.762 0.063 0.000 1.393 81 H HN 0.452 nan 8.280 nan 0.000 0.520 82 F N 1.411 121.429 119.950 0.114 0.000 2.186 82 F HA -0.153 4.375 4.527 0.002 0.000 0.299 82 F C 2.162 177.985 175.800 0.038 0.000 1.090 82 F CA 1.238 59.274 58.000 0.061 0.000 1.307 82 F CB -0.115 38.913 39.000 0.045 0.000 1.019 82 F HN 0.066 nan 8.300 nan 0.000 0.489 83 Q N -0.040 119.801 119.800 0.067 0.000 2.124 83 Q HA -0.148 4.190 4.340 -0.004 0.000 0.202 83 Q C 2.437 178.367 176.000 -0.117 0.000 0.977 83 Q CA 1.413 57.183 55.803 -0.054 0.000 0.850 83 Q CB -0.391 28.367 28.738 0.033 0.000 0.901 83 Q HN 0.539 nan 8.270 nan 0.000 0.429 84 A N 0.059 122.836 122.820 -0.072 0.000 1.930 84 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 84 A C 2.210 179.739 177.584 -0.092 0.000 1.175 84 A CA 1.517 53.513 52.037 -0.069 0.000 0.627 84 A CB -0.331 18.639 19.000 -0.051 0.000 0.815 84 A HN 0.244 nan 8.150 nan 0.000 0.443 85 S N -0.170 115.456 115.700 -0.124 0.000 2.368 85 S HA -0.156 4.312 4.470 -0.004 0.000 0.224 85 S C 2.119 176.582 174.600 -0.228 0.000 1.029 85 S CA 1.229 59.337 58.200 -0.152 0.000 0.988 85 S CB -0.284 62.830 63.200 -0.143 0.000 0.838 85 S HN 0.572 nan 8.310 nan 0.000 0.462 86 Q N 1.167 120.729 119.800 -0.396 0.000 2.061 86 Q HA -0.104 4.234 4.340 -0.004 0.000 0.204 86 Q C 2.340 178.243 176.000 -0.161 0.000 0.984 86 Q CA 1.309 56.899 55.803 -0.355 0.000 0.846 86 Q CB -0.438 28.000 28.738 -0.500 0.000 0.902 86 Q HN 0.539 nan 8.270 nan 0.000 0.421 87 R N 0.944 121.368 120.500 -0.127 0.000 2.105 87 R HA -0.159 4.179 4.340 -0.004 0.000 0.239 87 R C 1.812 178.096 176.300 -0.027 0.000 1.135 87 R CA 1.604 57.669 56.100 -0.058 0.000 0.967 87 R CB 0.071 30.343 30.300 -0.047 0.000 0.861 87 R HN 0.302 nan 8.270 nan 0.000 0.442 88 E N -0.250 119.929 120.200 -0.036 0.000 2.072 88 E HA -0.205 4.143 4.350 -0.004 0.000 0.190 88 E C 1.849 178.470 176.600 0.034 0.000 0.982 88 E CA 1.232 57.631 56.400 -0.001 0.000 0.803 88 E CB 0.017 29.703 29.700 -0.023 0.000 0.755 88 E HN 0.366 nan 8.360 nan 0.000 0.453 89 E N 1.730 121.925 120.200 -0.010 0.000 2.051 89 E HA -0.229 4.119 4.350 -0.004 0.000 0.192 89 E C 1.947 178.619 176.600 0.119 0.000 0.991 89 E CA 1.474 57.887 56.400 0.022 0.000 0.799 89 E CB 0.034 29.714 29.700 -0.034 0.000 0.748 89 E HN 0.033 nan 8.360 nan 0.000 0.449 90 K N 0.201 120.641 120.400 0.066 0.000 2.026 90 K HA -0.210 4.108 4.320 -0.004 0.000 0.208 90 K C 2.053 178.712 176.600 0.098 0.000 1.048 90 K CA 1.792 58.127 56.287 0.081 0.000 0.929 90 K CB -0.094 32.428 32.500 0.036 0.000 0.713 90 K HN 0.182 nan 8.250 nan 0.000 0.439 91 E N -0.194 120.055 120.200 0.081 0.000 2.085 91 E HA -0.231 4.117 4.350 -0.004 0.000 0.194 91 E C 1.869 178.531 176.600 0.104 0.000 0.994 91 E CA 1.488 57.932 56.400 0.074 0.000 0.801 91 E CB -0.280 29.456 29.700 0.060 0.000 0.743 91 E HN 0.340 nan 8.360 nan 0.000 0.453 92 F N 1.430 121.372 119.950 -0.013 0.000 2.069 92 F HA -0.212 4.313 4.527 -0.004 0.000 0.298 92 F C 1.981 177.763 175.800 -0.030 0.000 1.113 92 F CA 1.436 59.420 58.000 -0.027 0.000 1.214 92 F CB -0.049 38.930 39.000 -0.034 0.000 0.978 92 F HN -0.088 nan 8.300 nan 0.000 0.474 93 L N -0.497 120.846 121.223 0.200 0.000 2.072 93 L HA -0.213 4.125 4.340 -0.004 0.000 0.205 93 L C 2.544 179.479 176.870 0.107 0.000 1.079 93 L CA 1.217 56.124 54.840 0.112 0.000 0.752 93 L CB -0.574 41.665 42.059 0.299 0.000 0.906 93 L HN 0.247 nan 8.230 nan 0.000 0.436 94 M N -1.124 118.541 119.600 0.107 0.000 2.149 94 M HA -0.302 4.175 4.480 -0.004 0.000 0.261 94 M C 2.630 178.934 176.300 0.006 0.000 1.064 94 M CA 1.586 56.936 55.300 0.084 0.000 1.102 94 M CB -0.613 32.020 32.600 0.056 0.000 1.369 94 M HN 0.493 nan 8.290 nan 0.000 0.408 95 C N 0.975 120.224 119.300 -0.085 0.000 2.442 95 C HA -0.148 4.309 4.460 -0.004 0.000 0.279 95 C C 2.762 177.619 174.990 -0.222 0.000 1.237 95 C CA 1.127 60.054 59.018 -0.152 0.000 1.722 95 C CB -0.684 26.938 27.740 -0.197 0.000 2.056 95 C HN 0.411 nan 8.230 nan 0.000 0.469 96 K N 0.335 120.484 120.400 -0.419 0.000 2.044 96 K HA -0.157 4.161 4.320 -0.004 0.000 0.210 96 K C 1.722 178.136 176.600 -0.311 0.000 1.049 96 K CA 1.883 57.876 56.287 -0.489 0.000 0.927 96 K CB -1.067 30.953 32.500 -0.800 0.000 0.713 96 K HN 0.680 nan 8.250 nan 0.000 0.443 97 F N 1.886 121.765 119.950 -0.118 0.000 2.325 97 F HA -0.086 4.438 4.527 -0.004 0.000 0.299 97 F C 2.563 178.329 175.800 -0.057 0.000 1.090 97 F CA 0.504 58.464 58.000 -0.067 0.000 1.392 97 F CB 0.066 39.040 39.000 -0.043 0.000 1.053 97 F HN 0.100 nan 8.300 nan 0.000 0.521 98 Q N 0.286 120.136 119.800 0.083 0.000 2.123 98 Q HA -0.180 4.158 4.340 -0.004 0.000 0.199 98 Q C 1.830 177.830 176.000 -0.000 0.000 0.966 98 Q CA 1.235 57.056 55.803 0.030 0.000 0.845 98 Q CB -0.332 28.411 28.738 0.007 0.000 0.907 98 Q HN 0.545 nan 8.270 nan 0.000 0.439 99 E N 1.089 121.267 120.200 -0.038 0.000 2.077 99 E HA -0.151 4.197 4.350 -0.004 0.000 0.193 99 E C 2.032 178.616 176.600 -0.026 0.000 0.989 99 E CA 0.959 57.329 56.400 -0.050 0.000 0.800 99 E CB -0.096 29.545 29.700 -0.098 0.000 0.746 99 E HN 0.337 nan 8.360 nan 0.000 0.452 100 A N 1.506 124.319 122.820 -0.012 0.000 1.908 100 A HA -0.237 4.080 4.320 -0.004 0.000 0.218 100 A C 2.100 179.710 177.584 0.043 0.000 1.181 100 A CA 1.624 53.678 52.037 0.028 0.000 0.627 100 A CB -0.501 18.555 19.000 0.093 0.000 0.818 100 A HN 0.096 nan 8.150 nan 0.000 0.445 101 R N 0.085 120.618 120.500 0.055 0.000 2.083 101 R HA -0.165 4.173 4.340 -0.004 0.000 0.237 101 R C 1.974 178.284 176.300 0.017 0.000 1.137 101 R CA 1.958 58.080 56.100 0.036 0.000 0.951 101 R CB -0.262 30.059 30.300 0.034 0.000 0.851 101 R HN 0.548 nan 8.270 nan 0.000 0.434 102 K N 0.203 120.609 120.400 0.009 0.000 2.211 102 K HA -0.131 4.187 4.320 -0.004 0.000 0.203 102 K C 1.974 178.573 176.600 -0.001 0.000 1.050 102 K CA 0.874 57.161 56.287 0.001 0.000 0.945 102 K CB -0.114 32.382 32.500 -0.005 0.000 0.732 102 K HN 0.144 nan 8.250 nan 0.000 0.451 103 L N 0.543 121.766 121.223 -0.000 0.000 2.095 103 L HA -0.068 4.270 4.340 -0.004 0.000 0.204 103 L C 1.920 178.792 176.870 0.003 0.000 1.080 103 L CA 1.197 56.036 54.840 -0.002 0.000 0.759 103 L CB -0.168 41.886 42.059 -0.007 0.000 0.914 103 L HN -0.151 nan 8.230 nan 0.000 0.439 104 V N 0.732 120.652 119.914 0.010 0.000 2.252 104 V HA -0.335 3.782 4.120 -0.004 0.000 0.249 104 V C 3.067 179.165 176.094 0.006 0.000 1.056 104 V CA 2.451 64.757 62.300 0.011 0.000 1.022 104 V CB -1.578 30.255 31.823 0.017 0.000 0.641 104 V HN 0.675 nan 8.190 nan 0.000 0.445 105 E N 0.050 120.254 120.200 0.006 0.000 2.086 105 E HA -0.341 4.007 4.350 -0.004 0.000 0.200 105 E C 2.303 178.904 176.600 0.001 0.000 1.012 105 E CA 1.999 58.401 56.400 0.003 0.000 0.812 105 E CB -0.761 28.940 29.700 0.002 0.000 0.743 105 E HN 0.538 nan 8.360 nan 0.000 0.453 106 R N -0.550 119.950 120.500 0.001 0.000 2.193 106 R HA 0.006 4.344 4.340 -0.004 0.000 0.229 106 R C 2.481 178.781 176.300 -0.000 0.000 1.110 106 R CA 1.196 57.295 56.100 -0.001 0.000 0.988 106 R CB -0.368 29.930 30.300 -0.003 0.000 0.871 106 R HN 0.516 nan 8.270 nan 0.000 0.458 107 L N -1.564 119.659 121.223 0.001 0.000 2.102 107 L HA 0.053 4.391 4.340 -0.004 0.000 0.202 107 L C 2.516 179.386 176.870 0.001 0.000 1.076 107 L CA 0.941 55.782 54.840 0.001 0.000 0.761 107 L CB -0.806 41.255 42.059 0.002 0.000 0.921 107 L HN 0.276 nan 8.230 nan 0.000 0.444 108 G N 1.259 110.060 108.800 0.002 0.000 2.550 108 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.222 108 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.222 108 G C 0.972 175.872 174.900 0.001 0.000 1.113 108 G CA 0.613 45.714 45.100 0.002 0.000 0.748 108 G HN 0.147 nan 8.290 nan 0.000 0.585 109 L N 0.000 121.223 121.223 0.000 0.000 2.949 109 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 109 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 109 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502