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 2nps_1_A DATA FIRST_RESID 50 DATA SEQUENCE RNDKIKHVQN QVDEVIDVMQ ENITKVIERG ERLDELQDKS ESLSDNATAF DATA SEQUENCE SNRSKQLRRQ MWW 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 50 R HA 0.000 nan 4.340 nan 0.000 0.208 50 R C 0.000 176.310 176.300 0.016 0.000 0.893 50 R CA 0.000 56.108 56.100 0.014 0.000 0.921 50 R CB 0.000 30.307 30.300 0.012 0.000 0.687 51 N N -0.995 117.715 118.700 0.018 0.000 2.711 51 N HA -0.180 4.560 4.740 0.001 0.000 0.248 51 N C -1.846 173.683 175.510 0.030 0.000 0.543 51 N CA 0.920 53.980 53.050 0.017 0.000 1.928 51 N CB -1.547 36.948 38.487 0.013 0.000 1.833 51 N HN 0.621 nan 8.380 nan 0.000 0.314 52 D N 1.828 122.254 120.400 0.044 0.000 3.304 52 D HA 0.093 4.733 4.640 0.001 0.000 0.241 52 D C 0.266 176.627 176.300 0.103 0.000 1.310 52 D CA 1.413 55.469 54.000 0.094 0.000 0.884 52 D CB 0.142 41.034 40.800 0.154 0.000 1.167 52 D HN 0.483 nan 8.370 nan 0.000 0.598 53 K N 0.852 121.311 120.400 0.098 0.000 2.392 53 K HA 0.066 4.387 4.320 0.001 0.000 0.129 53 K C 0.474 177.104 176.600 0.051 0.000 1.302 53 K CA 0.062 56.395 56.287 0.076 0.000 0.572 53 K CB -0.932 31.596 32.500 0.046 0.000 3.019 53 K HN 0.345 nan 8.250 nan 0.000 0.697 54 I N -0.630 119.964 120.570 0.041 0.000 3.674 54 I HA 0.081 4.251 4.170 0.001 0.000 0.248 54 I C 2.054 178.170 176.117 -0.002 0.000 1.134 54 I CA -0.304 61.005 61.300 0.015 0.000 1.519 54 I CB -0.167 37.836 38.000 0.005 0.000 1.598 54 I HN -0.033 nan 8.210 nan 0.000 0.442 55 K N 1.749 122.131 120.400 -0.030 0.000 2.001 55 K HA -0.213 4.108 4.320 0.001 0.000 0.214 55 K C 0.742 177.260 176.600 -0.137 0.000 1.050 55 K CA 1.939 58.158 56.287 -0.113 0.000 0.934 55 K CB -0.495 31.896 32.500 -0.182 0.000 0.718 55 K HN 0.408 nan 8.250 nan 0.000 0.443 56 H N -0.487 118.584 119.070 0.000 0.000 3.001 56 H HA 0.147 4.703 4.556 0.000 0.000 0.248 56 H C 0.287 175.615 175.328 0.000 0.000 1.663 56 H CA -0.189 55.859 56.048 0.000 0.000 1.258 56 H CB 0.365 30.127 29.762 0.000 0.000 1.547 56 H HN -0.032 nan 8.280 nan 0.000 0.557 57 V N -0.678 119.279 119.914 0.071 0.000 3.668 57 V HA -0.119 4.002 4.120 0.001 0.000 0.261 57 V C 1.413 177.518 176.094 0.020 0.000 1.790 57 V CA 0.211 62.538 62.300 0.046 0.000 1.119 57 V CB 0.620 32.467 31.823 0.039 0.000 0.967 57 V HN 0.314 nan 8.190 nan 0.000 0.344 58 Q N 2.737 122.539 119.800 0.003 0.000 1.879 58 Q HA -0.102 4.239 4.340 0.001 0.000 0.214 58 Q C 1.647 177.643 176.000 -0.007 0.000 0.973 58 Q CA 2.582 58.380 55.803 -0.008 0.000 0.856 58 Q CB -0.493 28.231 28.738 -0.024 0.000 0.907 58 Q HN 0.756 nan 8.270 nan 0.000 0.436 59 N N 0.190 118.879 118.700 -0.018 0.000 2.661 59 N HA -0.223 4.517 4.740 0.001 0.000 0.196 59 N C 1.337 176.850 175.510 0.005 0.000 1.129 59 N CA 1.308 54.351 53.050 -0.012 0.000 0.938 59 N CB -0.277 38.194 38.487 -0.026 0.000 0.966 59 N HN 0.441 nan 8.380 nan 0.000 0.450 60 Q N -0.252 119.556 119.800 0.013 0.000 2.163 60 Q HA 0.039 4.380 4.340 0.001 0.000 0.198 60 Q C 1.572 177.579 176.000 0.012 0.000 0.954 60 Q CA 0.947 56.762 55.803 0.020 0.000 0.851 60 Q CB 0.226 28.979 28.738 0.026 0.000 0.928 60 Q HN 0.390 nan 8.270 nan 0.000 0.459 61 V N 1.356 121.274 119.914 0.007 0.000 2.323 61 V HA -0.216 3.904 4.120 0.001 0.000 0.244 61 V C 1.492 177.587 176.094 0.002 0.000 1.041 61 V CA 1.862 64.165 62.300 0.004 0.000 1.025 61 V CB -0.473 31.351 31.823 0.002 0.000 0.656 61 V HN 0.274 nan 8.190 nan 0.000 0.451 62 D N -0.272 120.128 120.400 -0.000 0.000 2.265 62 D HA -0.182 4.459 4.640 0.001 0.000 0.208 62 D C 2.097 178.398 176.300 0.001 0.000 0.977 62 D CA 1.246 55.245 54.000 -0.002 0.000 0.871 62 D CB -0.068 40.729 40.800 -0.006 0.000 0.925 62 D HN 0.628 nan 8.370 nan 0.000 0.485 63 E N 0.419 120.622 120.200 0.004 0.000 2.028 63 E HA -0.116 4.234 4.350 0.001 0.000 0.190 63 E C 2.054 178.656 176.600 0.005 0.000 0.984 63 E CA 0.647 57.050 56.400 0.005 0.000 0.800 63 E CB 0.180 29.885 29.700 0.009 0.000 0.758 63 E HN -0.009 nan 8.360 nan 0.000 0.448 64 V N 1.832 121.749 119.914 0.005 0.000 2.324 64 V HA -0.291 3.830 4.120 0.001 0.000 0.250 64 V C 2.453 178.549 176.094 0.003 0.000 1.060 64 V CA 1.721 64.023 62.300 0.004 0.000 1.042 64 V CB -0.497 31.328 31.823 0.004 0.000 0.650 64 V HN 0.359 nan 8.190 nan 0.000 0.450 65 I N 0.522 121.093 120.570 0.002 0.000 2.361 65 I HA -0.251 3.919 4.170 0.001 0.000 0.251 65 I C 2.323 178.441 176.117 0.001 0.000 1.133 65 I CA 2.089 63.390 61.300 0.001 0.000 1.413 65 I CB -0.436 37.564 38.000 -0.000 0.000 1.073 65 I HN 0.424 nan 8.210 nan 0.000 0.424 66 D N 0.622 121.023 120.400 0.001 0.000 2.117 66 D HA -0.135 4.506 4.640 0.001 0.000 0.198 66 D C 2.100 178.401 176.300 0.002 0.000 0.982 66 D CA 1.098 55.098 54.000 0.001 0.000 0.828 66 D CB 0.203 41.004 40.800 0.002 0.000 0.967 66 D HN 0.080 nan 8.370 nan 0.000 0.464 67 V N 0.396 120.311 119.914 0.002 0.000 2.307 67 V HA -0.192 3.928 4.120 0.001 0.000 0.245 67 V C 2.477 178.572 176.094 0.002 0.000 1.045 67 V CA 1.236 63.538 62.300 0.003 0.000 1.024 67 V CB -0.466 31.359 31.823 0.003 0.000 0.651 67 V HN 0.315 nan 8.190 nan 0.000 0.449 68 M N -0.402 119.199 119.600 0.002 0.000 2.117 68 M HA -0.199 4.282 4.480 0.001 0.000 0.262 68 M C 2.254 178.555 176.300 0.001 0.000 1.065 68 M CA 1.639 56.940 55.300 0.002 0.000 1.114 68 M CB -1.276 31.325 32.600 0.002 0.000 1.361 68 M HN 0.401 nan 8.290 nan 0.000 0.408 69 Q N -0.204 119.597 119.800 0.001 0.000 2.135 69 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 69 Q C 1.966 177.966 176.000 0.001 0.000 0.981 69 Q CA 1.257 57.061 55.803 0.001 0.000 0.856 69 Q CB 0.052 28.791 28.738 0.000 0.000 0.902 69 Q HN 0.405 nan 8.270 nan 0.000 0.425 70 E N 0.318 120.518 120.200 0.001 0.000 2.072 70 E HA -0.120 4.230 4.350 0.001 0.000 0.191 70 E C 1.657 178.258 176.600 0.001 0.000 0.985 70 E CA 0.727 57.128 56.400 0.001 0.000 0.801 70 E CB -0.315 29.386 29.700 0.001 0.000 0.750 70 E HN 0.312 nan 8.360 nan 0.000 0.452 71 N N 1.147 119.848 118.700 0.001 0.000 2.094 71 N HA -0.173 4.567 4.740 0.001 0.000 0.191 71 N C 2.028 177.539 175.510 0.001 0.000 1.023 71 N CA 1.305 54.356 53.050 0.001 0.000 0.857 71 N CB -0.460 38.028 38.487 0.002 0.000 1.013 71 N HN 0.360 nan 8.380 nan 0.000 0.426 72 I N -1.433 119.138 120.570 0.001 0.000 2.614 72 I HA -0.069 4.101 4.170 0.001 0.000 0.258 72 I C 1.525 177.642 176.117 0.001 0.000 1.189 72 I CA 1.375 62.675 61.300 0.001 0.000 1.462 72 I CB -0.490 37.511 38.000 0.001 0.000 1.092 72 I HN -0.124 nan 8.210 nan 0.000 0.442 73 T N 0.638 115.192 114.554 0.001 0.000 2.985 73 T HA 0.008 4.358 4.350 0.001 0.000 0.266 73 T C 1.760 176.460 174.700 0.001 0.000 1.076 73 T CA 1.186 63.286 62.100 0.001 0.000 1.135 73 T CB -0.067 68.802 68.868 0.001 0.000 0.890 73 T HN 0.441 nan 8.240 nan 0.000 0.480 74 K N 0.606 121.007 120.400 0.001 0.000 2.044 74 K HA 0.064 4.384 4.320 0.001 0.000 0.204 74 K C 2.258 178.858 176.600 0.001 0.000 1.049 74 K CA 0.691 56.979 56.287 0.001 0.000 0.945 74 K CB -0.276 32.225 32.500 0.001 0.000 0.724 74 K HN 0.105 nan 8.250 nan 0.000 0.440 75 V N 2.115 122.029 119.914 0.001 0.000 2.407 75 V HA -0.237 3.884 4.120 0.001 0.000 0.248 75 V C 2.152 178.246 176.094 0.001 0.000 1.055 75 V CA 1.573 63.874 62.300 0.001 0.000 1.049 75 V CB -0.438 31.386 31.823 0.001 0.000 0.662 75 V HN 0.277 nan 8.190 nan 0.000 0.455 76 I N -0.364 120.207 120.570 0.001 0.000 2.252 76 I HA -0.218 3.952 4.170 0.001 0.000 0.245 76 I C 2.527 178.644 176.117 0.001 0.000 1.102 76 I CA 1.523 62.823 61.300 0.001 0.000 1.385 76 I CB -0.329 37.672 38.000 0.001 0.000 1.064 76 I HN 0.357 nan 8.210 nan 0.000 0.414 77 E N 0.490 120.691 120.200 0.001 0.000 2.072 77 E HA -0.242 4.108 4.350 0.001 0.000 0.191 77 E C 2.301 178.901 176.600 0.001 0.000 0.985 77 E CA 0.874 57.274 56.400 0.001 0.000 0.801 77 E CB -0.048 29.653 29.700 0.001 0.000 0.750 77 E HN 0.291 nan 8.360 nan 0.000 0.452 78 R N 0.163 120.663 120.500 0.001 0.000 2.096 78 R HA -0.117 4.224 4.340 0.001 0.000 0.235 78 R C 2.327 178.628 176.300 0.001 0.000 1.127 78 R CA 1.467 57.568 56.100 0.001 0.000 0.968 78 R CB -0.360 29.941 30.300 0.001 0.000 0.861 78 R HN 0.205 nan 8.270 nan 0.000 0.440 79 G N 0.430 109.230 108.800 0.001 0.000 2.418 79 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 79 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 79 G C 1.084 175.985 174.900 0.001 0.000 1.158 79 G CA 0.722 45.823 45.100 0.001 0.000 0.771 79 G HN 0.419 nan 8.290 nan 0.000 0.545 80 E N 0.105 120.306 120.200 0.001 0.000 2.110 80 E HA -0.097 4.253 4.350 0.001 0.000 0.193 80 E C 2.799 179.400 176.600 0.001 0.000 0.988 80 E CA 0.508 56.909 56.400 0.001 0.000 0.804 80 E CB 0.002 29.702 29.700 0.001 0.000 0.745 80 E HN 0.184 nan 8.360 nan 0.000 0.458 81 R N 0.541 121.042 120.500 0.001 0.000 2.090 81 R HA -0.015 4.325 4.340 0.001 0.000 0.228 81 R C 2.418 178.719 176.300 0.002 0.000 1.110 81 R CA 0.589 56.690 56.100 0.001 0.000 0.973 81 R CB -0.809 29.492 30.300 0.001 0.000 0.869 81 R HN 0.244 nan 8.270 nan 0.000 0.440 82 L N 0.953 122.177 121.223 0.002 0.000 2.083 82 L HA -0.170 4.171 4.340 0.001 0.000 0.209 82 L C 2.005 178.877 176.870 0.002 0.000 1.083 82 L CA 1.218 56.059 54.840 0.002 0.000 0.752 82 L CB -0.399 41.661 42.059 0.002 0.000 0.899 82 L HN 0.102 nan 8.230 nan 0.000 0.433 83 D N 0.049 120.450 120.400 0.002 0.000 2.117 83 D HA -0.183 4.457 4.640 0.001 0.000 0.197 83 D C 2.069 178.370 176.300 0.002 0.000 0.987 83 D CA 1.237 55.238 54.000 0.002 0.000 0.829 83 D CB 0.120 40.921 40.800 0.002 0.000 0.961 83 D HN 0.432 nan 8.370 nan 0.000 0.460 84 E N -0.123 120.078 120.200 0.002 0.000 2.107 84 E HA -0.123 4.228 4.350 0.001 0.000 0.191 84 E C 2.065 178.666 176.600 0.002 0.000 0.982 84 E CA 0.202 56.602 56.400 0.002 0.000 0.809 84 E CB 0.113 29.814 29.700 0.001 0.000 0.756 84 E HN 0.114 nan 8.360 nan 0.000 0.459 85 L N 1.283 122.507 121.223 0.002 0.000 2.083 85 L HA -0.185 4.155 4.340 0.001 0.000 0.209 85 L C 2.380 179.252 176.870 0.003 0.000 1.083 85 L CA 1.639 56.480 54.840 0.002 0.000 0.752 85 L CB -0.757 41.304 42.059 0.003 0.000 0.899 85 L HN 0.141 nan 8.230 nan 0.000 0.433 86 Q N -0.475 119.327 119.800 0.003 0.000 2.123 86 Q HA -0.187 4.153 4.340 0.001 0.000 0.199 86 Q C 1.603 177.605 176.000 0.004 0.000 0.966 86 Q CA 1.526 57.331 55.803 0.004 0.000 0.845 86 Q CB 0.151 28.892 28.738 0.004 0.000 0.907 86 Q HN 0.485 nan 8.270 nan 0.000 0.439 87 D N 0.171 120.573 120.400 0.004 0.000 2.117 87 D HA -0.104 4.536 4.640 0.001 0.000 0.198 87 D C 1.819 178.121 176.300 0.004 0.000 0.982 87 D CA 1.182 55.184 54.000 0.004 0.000 0.828 87 D CB 0.105 40.907 40.800 0.003 0.000 0.967 87 D HN 0.186 nan 8.370 nan 0.000 0.464 88 K N 0.255 120.657 120.400 0.003 0.000 2.025 88 K HA -0.051 4.270 4.320 0.001 0.000 0.207 88 K C 2.153 178.756 176.600 0.005 0.000 1.049 88 K CA 1.300 57.589 56.287 0.003 0.000 0.933 88 K CB -0.136 32.365 32.500 0.001 0.000 0.714 88 K HN 0.122 nan 8.250 nan 0.000 0.438 89 S N 0.937 116.640 115.700 0.006 0.000 2.469 89 S HA -0.149 4.322 4.470 0.001 0.000 0.238 89 S C 1.856 176.462 174.600 0.010 0.000 0.998 89 S CA 1.010 59.215 58.200 0.008 0.000 0.957 89 S CB -0.058 63.147 63.200 0.008 0.000 0.764 89 S HN 0.280 nan 8.310 nan 0.000 0.514 90 E N 1.141 121.347 120.200 0.009 0.000 2.051 90 E HA -0.038 4.313 4.350 0.001 0.000 0.189 90 E C 1.873 178.480 176.600 0.012 0.000 0.979 90 E CA 1.020 57.426 56.400 0.010 0.000 0.803 90 E CB -0.069 29.636 29.700 0.008 0.000 0.761 90 E HN 0.613 nan 8.360 nan 0.000 0.451 91 S N 0.991 116.697 115.700 0.010 0.000 2.383 91 S HA -0.138 4.333 4.470 0.001 0.000 0.227 91 S C 1.834 176.442 174.600 0.014 0.000 1.026 91 S CA 0.525 58.731 58.200 0.010 0.000 0.981 91 S CB -0.188 63.016 63.200 0.006 0.000 0.818 91 S HN 0.184 nan 8.310 nan 0.000 0.472 92 L N 1.649 122.880 121.223 0.013 0.000 1.994 92 L HA -0.058 4.282 4.340 0.001 0.000 0.208 92 L C 2.476 179.364 176.870 0.030 0.000 1.071 92 L CA 1.831 56.680 54.840 0.016 0.000 0.745 92 L CB -1.073 40.994 42.059 0.013 0.000 0.892 92 L HN 0.248 nan 8.230 nan 0.000 0.431 93 S N -0.897 114.819 115.700 0.027 0.000 2.359 93 S HA -0.220 4.251 4.470 0.001 0.000 0.224 93 S C 1.704 176.326 174.600 0.037 0.000 1.035 93 S CA 1.619 59.838 58.200 0.032 0.000 1.018 93 S CB -0.445 62.769 63.200 0.023 0.000 0.876 93 S HN 0.592 nan 8.310 nan 0.000 0.448 94 D N 1.411 121.829 120.400 0.030 0.000 2.104 94 D HA -0.068 4.573 4.640 0.001 0.000 0.194 94 D C 1.951 178.278 176.300 0.045 0.000 0.994 94 D CA 1.007 55.026 54.000 0.031 0.000 0.830 94 D CB -0.628 40.186 40.800 0.023 0.000 0.959 94 D HN 0.379 nan 8.370 nan 0.000 0.452 95 N N 0.405 119.132 118.700 0.044 0.000 2.188 95 N HA -0.075 4.666 4.740 0.001 0.000 0.184 95 N C 1.703 177.280 175.510 0.112 0.000 1.018 95 N CA 1.032 54.118 53.050 0.059 0.000 0.858 95 N CB -0.199 38.305 38.487 0.028 0.000 0.989 95 N HN 0.118 nan 8.380 nan 0.000 0.426 96 A N 0.456 123.342 122.820 0.110 0.000 1.933 96 A HA -0.102 4.218 4.320 0.001 0.000 0.218 96 A C 2.358 180.042 177.584 0.167 0.000 1.175 96 A CA 1.808 53.951 52.037 0.178 0.000 0.628 96 A CB -0.862 18.210 19.000 0.121 0.000 0.814 96 A HN 0.271 nan 8.150 nan 0.000 0.444 97 T N 0.126 114.738 114.554 0.095 0.000 2.812 97 T HA 0.070 4.420 4.350 0.001 0.000 0.264 97 T C 2.256 176.992 174.700 0.061 0.000 1.042 97 T CA 1.349 63.483 62.100 0.056 0.000 1.140 97 T CB -0.420 68.469 68.868 0.035 0.000 0.870 97 T HN 0.573 nan 8.240 nan 0.000 0.445 98 A N 1.343 124.214 122.820 0.085 0.000 1.933 98 A HA -0.053 4.268 4.320 0.001 0.000 0.218 98 A C 1.990 179.658 177.584 0.141 0.000 1.175 98 A CA 1.310 53.399 52.037 0.088 0.000 0.628 98 A CB -0.903 18.146 19.000 0.082 0.000 0.814 98 A HN 0.461 nan 8.150 nan 0.000 0.444 99 F N 1.034 120.989 119.950 0.008 0.000 2.075 99 F HA -0.112 4.415 4.527 0.001 0.000 0.297 99 F C 2.619 178.426 175.800 0.011 0.000 1.113 99 F CA 1.617 59.623 58.000 0.010 0.000 1.218 99 F CB -0.971 38.035 39.000 0.009 0.000 0.984 99 F HN 0.229 nan 8.300 nan 0.000 0.472 100 S N 0.470 116.036 115.700 -0.223 0.000 2.383 100 S HA -0.215 4.256 4.470 0.001 0.000 0.229 100 S C 1.920 176.410 174.600 -0.182 0.000 1.030 100 S CA 1.702 59.711 58.200 -0.318 0.000 1.002 100 S CB -0.536 62.567 63.200 -0.161 0.000 0.829 100 S HN 0.539 nan 8.310 nan 0.000 0.467 101 N N 1.083 119.737 118.700 -0.077 0.000 2.188 101 N HA 0.020 4.761 4.740 0.001 0.000 0.184 101 N C 1.759 177.252 175.510 -0.028 0.000 1.018 101 N CA 0.732 53.759 53.050 -0.039 0.000 0.858 101 N CB -0.370 38.113 38.487 -0.006 0.000 0.989 101 N HN 0.326 nan 8.380 nan 0.000 0.426 102 R N 0.680 121.175 120.500 -0.009 0.000 2.115 102 R HA 0.155 4.495 4.340 0.001 0.000 0.226 102 R C 2.090 178.386 176.300 -0.006 0.000 1.100 102 R CA 0.401 56.517 56.100 0.027 0.000 0.980 102 R CB -0.703 29.658 30.300 0.102 0.000 0.875 102 R HN 0.181 nan 8.270 nan 0.000 0.445 103 S N 1.039 116.673 115.700 -0.111 0.000 2.383 103 S HA -0.043 4.428 4.470 0.001 0.000 0.227 103 S C 1.730 176.288 174.600 -0.070 0.000 1.026 103 S CA 1.008 59.129 58.200 -0.133 0.000 0.981 103 S CB 0.063 63.058 63.200 -0.341 0.000 0.818 103 S HN 0.325 nan 8.310 nan 0.000 0.472 104 K N 1.238 121.595 120.400 -0.072 0.000 2.057 104 K HA -0.111 4.210 4.320 0.001 0.000 0.207 104 K C 2.356 178.961 176.600 0.008 0.000 1.049 104 K CA 1.218 57.486 56.287 -0.033 0.000 0.931 104 K CB -0.210 32.269 32.500 -0.035 0.000 0.714 104 K HN 0.452 nan 8.250 nan 0.000 0.440 105 Q N 0.616 120.424 119.800 0.014 0.000 2.124 105 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 105 Q C 2.180 178.217 176.000 0.062 0.000 0.977 105 Q CA 0.944 56.771 55.803 0.040 0.000 0.850 105 Q CB -0.194 28.564 28.738 0.033 0.000 0.901 105 Q HN 0.157 nan 8.270 nan 0.000 0.429 106 L N 1.397 122.651 121.223 0.051 0.000 2.046 106 L HA -0.198 4.142 4.340 0.001 0.000 0.208 106 L C 2.439 179.361 176.870 0.088 0.000 1.077 106 L CA 1.792 56.672 54.840 0.066 0.000 0.747 106 L CB -0.505 41.588 42.059 0.057 0.000 0.896 106 L HN 0.104 nan 8.230 nan 0.000 0.432 107 R N -0.452 120.094 120.500 0.076 0.000 2.073 107 R HA -0.164 4.176 4.340 0.001 0.000 0.234 107 R C 2.383 178.787 176.300 0.174 0.000 1.134 107 R CA 1.697 57.858 56.100 0.102 0.000 0.952 107 R CB -0.254 30.081 30.300 0.058 0.000 0.850 107 R HN 0.368 nan 8.270 nan 0.000 0.433 108 R N 0.236 120.835 120.500 0.165 0.000 2.081 108 R HA -0.159 4.181 4.340 0.001 0.000 0.235 108 R C 2.502 179.026 176.300 0.373 0.000 1.131 108 R CA 1.756 58.015 56.100 0.265 0.000 0.960 108 R CB -0.364 30.057 30.300 0.201 0.000 0.856 108 R HN 0.462 nan 8.270 nan 0.000 0.436 109 Q N 0.161 120.105 119.800 0.240 0.000 2.119 109 Q HA -0.128 4.212 4.340 0.001 0.000 0.201 109 Q C 1.858 177.991 176.000 0.222 0.000 0.972 109 Q CA 1.124 57.054 55.803 0.213 0.000 0.847 109 Q CB 0.194 29.003 28.738 0.120 0.000 0.903 109 Q HN 0.191 nan 8.270 nan 0.000 0.433 110 M N -1.218 118.496 119.600 0.190 0.000 2.394 110 M HA -0.082 4.399 4.480 0.001 0.000 0.264 110 M C 0.125 176.510 176.300 0.142 0.000 1.073 110 M CA 0.613 55.996 55.300 0.138 0.000 1.111 110 M CB -0.627 32.039 32.600 0.110 0.000 1.401 110 M HN 0.269 nan 8.290 nan 0.000 0.448 111 W N 0.822 122.174 121.300 0.088 0.000 2.175 111 W HA 0.322 4.982 4.660 0.001 0.000 0.350 111 W C -1.257 175.281 176.519 0.032 0.000 0.877 111 W CA -0.162 57.184 57.345 0.002 0.000 1.544 111 W CB 0.247 29.672 29.460 -0.058 0.000 1.585 111 W HN 0.092 nan 8.180 nan 0.000 0.347 112 W N 0.000 121.223 121.300 -0.128 0.000 2.388 112 W HA 0.000 4.660 4.660 0.001 0.000 0.303 112 W CA 0.000 57.315 57.345 -0.049 0.000 1.226 112 W CB 0.000 29.540 29.460 0.133 0.000 1.126 112 W HN 0.000 nan 8.180 nan 0.000 0.535