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 3brv_1_D DATA FIRST_RESID 49 DATA SEQUENCE ETLQRCLEEN QELRDAIRQS NQILRERCEE LLHFQASQRE EKEFLMCKFQ DATA SEQUENCE EARKLVERLG LE 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 -0.001 0.000 1.382 49 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 49 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 50 T N 2.807 117.360 114.554 -0.001 0.000 2.894 50 T HA -0.067 4.290 4.350 0.012 0.000 0.258 50 T C 1.791 176.490 174.700 -0.001 0.000 1.043 50 T CA 0.610 62.710 62.100 -0.001 0.000 1.141 50 T CB 0.079 68.946 68.868 -0.001 0.000 0.873 50 T HN 0.290 nan 8.240 nan 0.000 0.449 51 L N 1.701 122.923 121.223 -0.001 0.000 2.042 51 L HA -0.125 4.222 4.340 0.012 0.000 0.210 51 L C 2.545 179.415 176.870 -0.001 0.000 1.076 51 L CA 1.881 56.721 54.840 -0.001 0.000 0.749 51 L CB -0.880 41.179 42.059 -0.001 0.000 0.893 51 L HN 0.151 nan 8.230 nan 0.000 0.432 52 Q N -0.057 119.743 119.800 -0.001 0.000 2.030 52 Q HA -0.227 4.120 4.340 0.012 0.000 0.204 52 Q C 2.410 178.409 176.000 -0.001 0.000 0.986 52 Q CA 3.038 58.841 55.803 -0.001 0.000 0.843 52 Q CB -0.405 28.333 28.738 -0.001 0.000 0.904 52 Q HN 0.476 nan 8.270 nan 0.000 0.420 53 R N 0.054 120.554 120.500 -0.001 0.000 2.103 53 R HA -0.163 4.184 4.340 0.012 0.000 0.242 53 R C 2.631 178.930 176.300 -0.001 0.000 1.142 53 R CA 1.762 57.862 56.100 -0.001 0.000 0.960 53 R CB -2.049 28.250 30.300 -0.001 0.000 0.858 53 R HN 0.623 nan 8.270 nan 0.000 0.439 54 C N 0.063 119.363 119.300 -0.001 0.000 2.429 54 C HA 0.074 4.541 4.460 0.012 0.000 0.277 54 C C 2.671 177.661 174.990 -0.001 0.000 1.262 54 C CA 1.081 60.099 59.018 -0.001 0.000 1.733 54 C CB -1.059 26.681 27.740 -0.001 0.000 2.010 54 C HN 0.698 nan 8.230 nan 0.000 0.483 55 L N 0.089 121.311 121.223 -0.001 0.000 2.156 55 L HA -0.062 4.285 4.340 0.012 0.000 0.208 55 L C 2.587 179.457 176.870 -0.001 0.000 1.095 55 L CA 1.618 56.457 54.840 -0.001 0.000 0.770 55 L CB -0.765 41.293 42.059 -0.001 0.000 0.914 55 L HN 0.426 nan 8.230 nan 0.000 0.439 56 E N 0.358 120.557 120.200 -0.001 0.000 2.107 56 E HA -0.203 4.155 4.350 0.012 0.000 0.191 56 E C 2.047 178.647 176.600 -0.001 0.000 0.982 56 E CA 0.818 57.217 56.400 -0.001 0.000 0.809 56 E CB 0.186 29.885 29.700 -0.001 0.000 0.756 56 E HN 0.421 nan 8.360 nan 0.000 0.459 57 E N 0.094 120.294 120.200 -0.001 0.000 2.106 57 E HA -0.154 4.203 4.350 0.012 0.000 0.192 57 E C 1.803 178.402 176.600 -0.001 0.000 0.984 57 E CA 0.636 57.035 56.400 -0.001 0.000 0.806 57 E CB 0.048 29.747 29.700 -0.001 0.000 0.750 57 E HN 0.214 nan 8.360 nan 0.000 0.458 58 N N 0.823 119.523 118.700 -0.001 0.000 2.244 58 N HA -0.177 4.570 4.740 0.012 0.000 0.183 58 N C 1.726 177.235 175.510 -0.001 0.000 1.016 58 N CA 0.897 53.947 53.050 -0.001 0.000 0.866 58 N CB -0.200 38.287 38.487 -0.001 0.000 0.980 58 N HN 0.273 nan 8.380 nan 0.000 0.430 59 Q N 1.031 120.830 119.800 -0.001 0.000 2.083 59 Q HA -0.070 4.277 4.340 0.012 0.000 0.198 59 Q C 1.386 177.385 176.000 -0.001 0.000 0.969 59 Q CA 1.151 56.953 55.803 -0.001 0.000 0.838 59 Q CB 0.087 28.825 28.738 -0.001 0.000 0.900 59 Q HN 0.373 nan 8.270 nan 0.000 0.436 60 E N 0.578 120.777 120.200 -0.001 0.000 2.058 60 E HA -0.199 4.158 4.350 0.012 0.000 0.194 60 E C 2.129 178.728 176.600 -0.001 0.000 0.997 60 E CA 1.433 57.832 56.400 -0.001 0.000 0.801 60 E CB -0.151 29.549 29.700 -0.001 0.000 0.746 60 E HN 0.392 nan 8.360 nan 0.000 0.450 61 L N 0.439 121.661 121.223 -0.001 0.000 2.093 61 L HA -0.149 4.198 4.340 0.012 0.000 0.208 61 L C 2.701 179.571 176.870 -0.001 0.000 1.085 61 L CA 1.029 55.868 54.840 -0.001 0.000 0.755 61 L CB -0.312 41.746 42.059 -0.001 0.000 0.904 61 L HN 0.051 nan 8.230 nan 0.000 0.435 62 R N 0.060 120.559 120.500 -0.001 0.000 2.073 62 R HA -0.161 4.186 4.340 0.012 0.000 0.234 62 R C 1.987 178.286 176.300 -0.001 0.000 1.134 62 R CA 1.778 57.877 56.100 -0.001 0.000 0.952 62 R CB -0.273 30.026 30.300 -0.001 0.000 0.850 62 R HN 0.323 nan 8.270 nan 0.000 0.433 63 D N 0.342 120.742 120.400 -0.001 0.000 2.116 63 D HA -0.200 4.447 4.640 0.012 0.000 0.193 63 D C 1.720 178.019 176.300 -0.002 0.000 0.998 63 D CA 1.735 55.734 54.000 -0.001 0.000 0.836 63 D CB -0.375 40.424 40.800 -0.002 0.000 0.951 63 D HN 0.294 nan 8.370 nan 0.000 0.449 64 A N 0.456 123.275 122.820 -0.002 0.000 1.877 64 A HA -0.160 4.167 4.320 0.012 0.000 0.216 64 A C 2.403 179.986 177.584 -0.002 0.000 1.186 64 A CA 1.246 53.281 52.037 -0.002 0.000 0.620 64 A CB -0.838 18.161 19.000 -0.002 0.000 0.822 64 A HN 0.220 nan 8.150 nan 0.000 0.443 65 I N -0.983 119.586 120.570 -0.002 0.000 2.226 65 I HA -0.256 3.922 4.170 0.012 0.000 0.245 65 I C 2.656 178.772 176.117 -0.001 0.000 1.100 65 I CA 1.769 63.068 61.300 -0.001 0.000 1.374 65 I CB -0.284 37.715 38.000 -0.001 0.000 1.057 65 I HN 0.354 nan 8.210 nan 0.000 0.413 66 R N 0.520 121.019 120.500 -0.001 0.000 2.081 66 R HA -0.233 4.114 4.340 0.012 0.000 0.235 66 R C 2.349 178.648 176.300 -0.001 0.000 1.131 66 R CA 1.579 57.679 56.100 -0.001 0.000 0.960 66 R CB -0.064 30.235 30.300 -0.001 0.000 0.856 66 R HN 0.221 nan 8.270 nan 0.000 0.436 67 Q N -0.151 119.648 119.800 -0.002 0.000 2.050 67 Q HA -0.111 4.236 4.340 0.012 0.000 0.202 67 Q C 2.170 178.168 176.000 -0.002 0.000 0.980 67 Q CA 2.092 57.894 55.803 -0.002 0.000 0.840 67 Q CB -0.425 28.311 28.738 -0.002 0.000 0.898 67 Q HN 0.274 nan 8.270 nan 0.000 0.424 68 S N -0.172 115.527 115.700 -0.002 0.000 2.383 68 S HA -0.178 4.299 4.470 0.012 0.000 0.229 68 S C 1.568 176.167 174.600 -0.002 0.000 1.030 68 S CA 1.673 59.871 58.200 -0.002 0.000 1.002 68 S CB -0.268 62.931 63.200 -0.002 0.000 0.829 68 S HN 0.484 nan 8.310 nan 0.000 0.467 69 N N 0.124 118.823 118.700 -0.001 0.000 2.135 69 N HA -0.077 4.670 4.740 0.012 0.000 0.186 69 N C 2.419 177.929 175.510 -0.000 0.000 1.027 69 N CA 1.249 54.299 53.050 -0.000 0.000 0.849 69 N CB -0.455 38.032 38.487 -0.000 0.000 1.002 69 N HN 0.624 nan 8.380 nan 0.000 0.425 70 Q N 1.238 121.038 119.800 -0.001 0.000 2.170 70 Q HA -0.110 4.237 4.340 0.012 0.000 0.203 70 Q C 2.016 178.015 176.000 -0.001 0.000 0.976 70 Q CA 1.648 57.450 55.803 -0.001 0.000 0.858 70 Q CB -1.009 27.728 28.738 -0.001 0.000 0.907 70 Q HN 0.655 nan 8.270 nan 0.000 0.433 71 I N -2.261 118.308 120.570 -0.002 0.000 2.353 71 I HA -0.051 4.126 4.170 0.012 0.000 0.248 71 I C 2.282 178.399 176.117 -0.001 0.000 1.119 71 I CA 1.247 62.545 61.300 -0.002 0.000 1.417 71 I CB -0.280 37.718 38.000 -0.004 0.000 1.078 71 I HN 0.290 nan 8.210 nan 0.000 0.421 72 L N 0.482 121.705 121.223 -0.001 0.000 2.042 72 L HA -0.190 4.157 4.340 0.012 0.000 0.210 72 L C 2.939 179.811 176.870 0.004 0.000 1.076 72 L CA 1.926 56.767 54.840 0.001 0.000 0.749 72 L CB -0.676 41.383 42.059 0.001 0.000 0.893 72 L HN 0.334 nan 8.230 nan 0.000 0.432 73 R N 0.262 120.765 120.500 0.004 0.000 2.091 73 R HA -0.219 4.128 4.340 0.012 0.000 0.238 73 R C 2.448 178.753 176.300 0.008 0.000 1.136 73 R CA 1.969 58.073 56.100 0.006 0.000 0.959 73 R CB -0.230 30.073 30.300 0.005 0.000 0.856 73 R HN 0.435 nan 8.270 nan 0.000 0.437 74 E N 0.926 121.129 120.200 0.005 0.000 2.051 74 E HA -0.218 4.139 4.350 0.012 0.000 0.192 74 E C 1.998 178.604 176.600 0.010 0.000 0.991 74 E CA 1.570 57.973 56.400 0.005 0.000 0.799 74 E CB -0.505 29.195 29.700 -0.000 0.000 0.748 74 E HN 0.292 nan 8.360 nan 0.000 0.449 75 R N -0.182 120.323 120.500 0.008 0.000 2.091 75 R HA -0.057 4.290 4.340 0.012 0.000 0.238 75 R C 2.489 178.801 176.300 0.020 0.000 1.136 75 R CA 1.488 57.593 56.100 0.009 0.000 0.959 75 R CB -1.452 28.848 30.300 0.001 0.000 0.856 75 R HN 0.638 nan 8.270 nan 0.000 0.437 76 C N 0.339 119.651 119.300 0.020 0.000 2.429 76 C HA -0.080 4.387 4.460 0.012 0.000 0.277 76 C C 2.188 177.205 174.990 0.045 0.000 1.262 76 C CA 0.774 59.809 59.018 0.029 0.000 1.733 76 C CB -0.804 26.950 27.740 0.023 0.000 2.010 76 C HN 0.554 nan 8.230 nan 0.000 0.483 77 E N 0.891 121.115 120.200 0.040 0.000 2.077 77 E HA -0.211 4.146 4.350 0.012 0.000 0.193 77 E C 1.929 178.582 176.600 0.089 0.000 0.989 77 E CA 1.111 57.542 56.400 0.052 0.000 0.800 77 E CB -0.302 29.415 29.700 0.030 0.000 0.746 77 E HN 0.697 nan 8.360 nan 0.000 0.452 78 E N 0.617 120.866 120.200 0.081 0.000 2.077 78 E HA -0.179 4.178 4.350 0.012 0.000 0.193 78 E C 1.975 178.692 176.600 0.194 0.000 0.989 78 E CA 0.663 57.140 56.400 0.128 0.000 0.800 78 E CB 0.026 29.773 29.700 0.079 0.000 0.746 78 E HN 0.070 nan 8.360 nan 0.000 0.452 79 L N 0.578 121.882 121.223 0.136 0.000 2.083 79 L HA -0.143 4.204 4.340 0.012 0.000 0.209 79 L C 2.127 179.110 176.870 0.188 0.000 1.083 79 L CA 1.439 56.377 54.840 0.164 0.000 0.752 79 L CB -0.779 41.333 42.059 0.088 0.000 0.899 79 L HN 0.204 nan 8.230 nan 0.000 0.433 80 L N -1.685 119.621 121.223 0.138 0.000 2.046 80 L HA -0.259 4.088 4.340 0.012 0.000 0.208 80 L C 2.603 179.549 176.870 0.126 0.000 1.077 80 L CA 1.341 56.248 54.840 0.112 0.000 0.747 80 L CB -0.717 41.392 42.059 0.084 0.000 0.896 80 L HN 0.331 nan 8.230 nan 0.000 0.432 81 H N -0.147 118.966 119.070 0.072 0.000 2.321 81 H HA -0.260 4.305 4.556 0.015 0.000 0.300 81 H C 2.024 177.385 175.328 0.055 0.000 1.087 81 H CA 1.873 57.953 56.048 0.053 0.000 1.319 81 H CB -0.243 29.553 29.762 0.057 0.000 1.379 81 H HN 0.234 nan 8.280 nan 0.000 0.501 82 F N 1.272 121.210 119.950 -0.020 0.000 2.126 82 F HA -0.228 4.293 4.527 -0.010 0.000 0.299 82 F C 2.372 178.116 175.800 -0.092 0.000 1.096 82 F CA 1.941 59.894 58.000 -0.078 0.000 1.255 82 F CB -0.390 38.609 39.000 -0.002 0.000 0.997 82 F HN 0.273 nan 8.300 nan 0.000 0.479 83 Q N 0.070 119.823 119.800 -0.077 0.000 2.061 83 Q HA -0.203 4.145 4.340 0.012 0.000 0.204 83 Q C 2.498 178.375 176.000 -0.206 0.000 0.984 83 Q CA 1.703 57.425 55.803 -0.135 0.000 0.846 83 Q CB -0.599 28.140 28.738 0.002 0.000 0.902 83 Q HN 0.548 nan 8.270 nan 0.000 0.421 84 A N 0.543 123.259 122.820 -0.173 0.000 1.940 84 A HA -0.220 4.107 4.320 0.012 0.000 0.219 84 A C 2.190 179.613 177.584 -0.269 0.000 1.176 84 A CA 1.964 53.892 52.037 -0.182 0.000 0.631 84 A CB -0.444 18.481 19.000 -0.126 0.000 0.814 84 A HN 0.363 nan 8.150 nan 0.000 0.446 85 S N -0.834 114.613 115.700 -0.422 0.000 2.425 85 S HA -0.117 4.360 4.470 0.012 0.000 0.225 85 S C 1.964 176.341 174.600 -0.372 0.000 1.024 85 S CA 0.963 58.929 58.200 -0.390 0.000 0.951 85 S CB -0.287 62.657 63.200 -0.427 0.000 0.796 85 S HN 0.725 nan 8.310 nan 0.000 0.498 86 Q N 1.795 121.277 119.800 -0.531 0.000 2.061 86 Q HA -0.141 4.206 4.340 0.012 0.000 0.204 86 Q C 2.373 178.249 176.000 -0.207 0.000 0.984 86 Q CA 1.396 56.950 55.803 -0.414 0.000 0.846 86 Q CB -0.110 28.328 28.738 -0.501 0.000 0.902 86 Q HN 0.465 nan 8.270 nan 0.000 0.421 87 R N -0.287 120.105 120.500 -0.180 0.000 2.081 87 R HA -0.195 4.152 4.340 0.012 0.000 0.235 87 R C 2.379 178.635 176.300 -0.073 0.000 1.131 87 R CA 1.869 57.906 56.100 -0.104 0.000 0.960 87 R CB -0.300 29.947 30.300 -0.089 0.000 0.856 87 R HN 0.442 nan 8.270 nan 0.000 0.436 88 E N 0.892 121.038 120.200 -0.090 0.000 2.110 88 E HA -0.239 4.118 4.350 0.012 0.000 0.193 88 E C 1.653 178.252 176.600 -0.002 0.000 0.988 88 E CA 1.561 57.934 56.400 -0.045 0.000 0.804 88 E CB -0.539 29.122 29.700 -0.066 0.000 0.745 88 E HN 0.575 nan 8.360 nan 0.000 0.458 89 E N 0.350 120.525 120.200 -0.041 0.000 2.072 89 E HA -0.121 4.236 4.350 0.012 0.000 0.191 89 E C 2.195 178.847 176.600 0.088 0.000 0.985 89 E CA 1.538 57.950 56.400 0.019 0.000 0.801 89 E CB -0.036 29.641 29.700 -0.039 0.000 0.750 89 E HN 0.475 nan 8.360 nan 0.000 0.452 90 K N -0.461 119.951 120.400 0.021 0.000 2.097 90 K HA -0.168 4.159 4.320 0.012 0.000 0.205 90 K C 2.410 179.025 176.600 0.026 0.000 1.050 90 K CA 1.500 57.796 56.287 0.014 0.000 0.938 90 K CB -0.133 32.354 32.500 -0.023 0.000 0.718 90 K HN 0.298 nan 8.250 nan 0.000 0.442 91 E N 1.028 121.250 120.200 0.036 0.000 2.051 91 E HA -0.222 4.135 4.350 0.012 0.000 0.192 91 E C 1.619 178.255 176.600 0.060 0.000 0.991 91 E CA 1.494 57.916 56.400 0.037 0.000 0.799 91 E CB -1.035 28.686 29.700 0.036 0.000 0.748 91 E HN 0.374 nan 8.360 nan 0.000 0.449 92 F N 0.687 120.627 119.950 -0.016 0.000 2.091 92 F HA -0.101 4.428 4.527 0.003 0.000 0.299 92 F C 2.255 178.062 175.800 0.012 0.000 1.103 92 F CA 1.966 59.964 58.000 -0.004 0.000 1.228 92 F CB -0.176 38.817 39.000 -0.012 0.000 0.984 92 F HN 0.162 nan 8.300 nan 0.000 0.477 93 L N -0.742 120.477 121.223 -0.007 0.000 2.156 93 L HA -0.196 4.151 4.340 0.012 0.000 0.208 93 L C 2.484 179.311 176.870 -0.072 0.000 1.095 93 L CA 0.993 55.792 54.840 -0.069 0.000 0.770 93 L CB -0.474 41.617 42.059 0.053 0.000 0.914 93 L HN 0.227 nan 8.230 nan 0.000 0.439 94 M N -1.234 118.337 119.600 -0.049 0.000 2.086 94 M HA -0.267 4.220 4.480 0.012 0.000 0.261 94 M C 2.501 178.808 176.300 0.012 0.000 1.067 94 M CA 1.741 57.032 55.300 -0.015 0.000 1.116 94 M CB -0.525 32.059 32.600 -0.027 0.000 1.348 94 M HN 0.377 nan 8.290 nan 0.000 0.407 95 C N 0.399 119.650 119.300 -0.083 0.000 2.413 95 C HA -0.133 4.334 4.460 0.012 0.000 0.276 95 C C 2.678 177.580 174.990 -0.147 0.000 1.236 95 C CA 0.703 59.654 59.018 -0.112 0.000 1.735 95 C CB -0.965 26.680 27.740 -0.159 0.000 2.031 95 C HN 0.464 nan 8.230 nan 0.000 0.474 96 K N 0.639 120.875 120.400 -0.274 0.000 2.002 96 K HA -0.148 4.179 4.320 0.012 0.000 0.209 96 K C 1.803 178.363 176.600 -0.067 0.000 1.048 96 K CA 1.409 57.559 56.287 -0.228 0.000 0.930 96 K CB -1.100 31.193 32.500 -0.346 0.000 0.714 96 K HN 0.594 nan 8.250 nan 0.000 0.438 97 F N 2.682 122.550 119.950 -0.135 0.000 2.043 97 F HA -0.323 4.220 4.527 0.026 0.000 0.297 97 F C 2.520 178.278 175.800 -0.071 0.000 1.118 97 F CA 1.886 59.837 58.000 -0.083 0.000 1.202 97 F CB -0.370 38.591 39.000 -0.066 0.000 0.965 97 F HN 0.094 nan 8.300 nan 0.000 0.482 98 Q N 0.160 119.992 119.800 0.055 0.000 2.045 98 Q HA -0.260 4.087 4.340 0.012 0.000 0.206 98 Q C 2.221 178.138 176.000 -0.137 0.000 0.991 98 Q CA 2.408 58.174 55.803 -0.062 0.000 0.851 98 Q CB -0.395 28.372 28.738 0.047 0.000 0.911 98 Q HN 0.571 nan 8.270 nan 0.000 0.418 99 E N -0.039 120.099 120.200 -0.104 0.000 2.097 99 E HA -0.246 4.111 4.350 0.012 0.000 0.196 99 E C 1.898 178.421 176.600 -0.129 0.000 1.000 99 E CA 1.041 57.380 56.400 -0.103 0.000 0.804 99 E CB -0.176 29.470 29.700 -0.091 0.000 0.740 99 E HN 0.397 nan 8.360 nan 0.000 0.454 100 A N 1.328 124.050 122.820 -0.163 0.000 1.897 100 A HA -0.134 4.193 4.320 0.012 0.000 0.215 100 A C 2.435 179.889 177.584 -0.215 0.000 1.181 100 A CA 1.875 53.813 52.037 -0.165 0.000 0.620 100 A CB -0.863 18.048 19.000 -0.149 0.000 0.821 100 A HN 0.269 nan 8.150 nan 0.000 0.443 101 R N -0.800 119.490 120.500 -0.350 0.000 2.083 101 R HA -0.143 4.204 4.340 0.012 0.000 0.237 101 R C 2.518 178.700 176.300 -0.196 0.000 1.137 101 R CA 2.963 58.856 56.100 -0.345 0.000 0.951 101 R CB -1.778 28.208 30.300 -0.523 0.000 0.851 101 R HN 0.760 nan 8.270 nan 0.000 0.434 102 K N 0.476 120.779 120.400 -0.161 0.000 2.097 102 K HA 0.204 4.532 4.320 0.012 0.000 0.205 102 K C 2.250 178.801 176.600 -0.082 0.000 1.050 102 K CA 1.496 57.723 56.287 -0.101 0.000 0.938 102 K CB -0.736 31.717 32.500 -0.079 0.000 0.718 102 K HN 0.421 nan 8.250 nan 0.000 0.442 103 L N 0.253 121.425 121.223 -0.086 0.000 2.141 103 L HA 0.019 4.366 4.340 0.012 0.000 0.209 103 L C 2.322 179.154 176.870 -0.064 0.000 1.094 103 L CA 1.242 56.043 54.840 -0.066 0.000 0.763 103 L CB -0.062 41.961 42.059 -0.061 0.000 0.908 103 L HN 0.140 nan 8.230 nan 0.000 0.437 104 V N -0.218 119.647 119.914 -0.081 0.000 2.667 104 V HA -0.221 3.906 4.120 0.012 0.000 0.252 104 V C 2.525 178.583 176.094 -0.059 0.000 1.065 104 V CA 1.683 63.941 62.300 -0.069 0.000 1.083 104 V CB -0.454 31.320 31.823 -0.082 0.000 0.692 104 V HN 0.598 nan 8.190 nan 0.000 0.468 105 E N 0.651 120.813 120.200 -0.065 0.000 2.028 105 E HA -0.263 4.095 4.350 0.012 0.000 0.191 105 E C 2.425 179.001 176.600 -0.040 0.000 0.988 105 E CA 1.361 57.730 56.400 -0.052 0.000 0.799 105 E CB -0.125 29.542 29.700 -0.054 0.000 0.755 105 E HN 0.519 nan 8.360 nan 0.000 0.447 106 R N 0.087 120.563 120.500 -0.040 0.000 2.097 106 R HA -0.192 4.155 4.340 0.012 0.000 0.236 106 R C 2.296 178.580 176.300 -0.027 0.000 1.135 106 R CA 1.722 57.803 56.100 -0.031 0.000 0.934 106 R CB -0.318 29.963 30.300 -0.032 0.000 0.846 106 R HN 0.212 nan 8.270 nan 0.000 0.431 107 L N 0.484 121.689 121.223 -0.030 0.000 2.093 107 L HA -0.013 4.334 4.340 0.012 0.000 0.208 107 L C 2.530 179.386 176.870 -0.022 0.000 1.085 107 L CA 2.137 56.962 54.840 -0.025 0.000 0.755 107 L CB -1.581 40.462 42.059 -0.026 0.000 0.904 107 L HN 0.522 nan 8.230 nan 0.000 0.435 108 G N -1.052 107.733 108.800 -0.025 0.000 2.448 108 G HA2 -0.186 3.781 3.960 0.012 0.000 0.219 108 G HA3 -0.186 3.781 3.960 0.012 0.000 0.219 108 G C 1.356 176.245 174.900 -0.018 0.000 1.127 108 G CA 0.055 45.142 45.100 -0.022 0.000 0.766 108 G HN 0.360 nan 8.290 nan 0.000 0.552 109 L N 2.205 123.416 121.223 -0.019 0.000 2.855 109 L HA 0.135 4.482 4.340 0.012 0.000 0.245 109 L C 0.854 177.715 176.870 -0.014 0.000 1.276 109 L CA -0.686 54.145 54.840 -0.016 0.000 1.118 109 L CB -0.695 41.354 42.059 -0.016 0.000 1.444 109 L HN 0.345 nan 8.230 nan 0.000 0.440 110 E N 0.000 120.192 120.200 -0.014 0.000 0.000 110 E HA 0.000 4.357 4.350 0.012 0.000 0.000 110 E CA 0.000 56.392 56.400 -0.013 0.000 0.000 110 E CB 0.000 29.693 29.700 -0.011 0.000 0.000 110 E HN 0.000 nan 8.360 nan 0.000 0.000