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 2ojy_1_H DATA FIRST_RESID 61 DATA SEQUENCE SLNPDLANED EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI DATA SEQUENCE GTcHNPHDGK DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW DATA SEQUENCE cMANENSTFH cTTSVLVGL 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.683 174.600 0.138 0.000 1.055 61 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 61 S CB 0.000 63.106 63.200 -0.156 0.000 0.593 62 L N 1.480 122.735 121.223 0.053 0.000 2.693 62 L HA 0.379 4.718 4.340 -0.001 0.000 0.235 62 L C -0.401 176.494 176.870 0.041 0.000 1.127 62 L CA 0.054 54.920 54.840 0.043 0.000 0.914 62 L CB 0.281 42.300 42.059 -0.067 0.000 1.193 62 L HN 0.208 nan 8.230 nan 0.000 0.502 63 N N 1.009 119.743 118.700 0.057 0.000 2.841 63 N HA 0.192 4.932 4.740 -0.001 0.000 0.257 63 N C -1.924 173.613 175.510 0.046 0.000 1.396 63 N CA -0.953 52.118 53.050 0.034 0.000 0.823 63 N CB 1.342 39.837 38.487 0.014 0.000 1.162 63 N HN -0.068 nan 8.380 nan 0.000 0.503 64 P HA -0.108 nan 4.420 nan 0.000 0.219 64 P C 0.466 177.751 177.300 -0.025 0.000 1.146 64 P CA 1.119 64.238 63.100 0.031 0.000 0.808 64 P CB 0.568 32.288 31.700 0.032 0.000 0.779 65 D N -0.358 120.036 120.400 -0.011 0.000 2.263 65 D HA -0.051 4.589 4.640 -0.001 0.000 0.208 65 D C 1.824 178.111 176.300 -0.020 0.000 0.971 65 D CA 0.775 54.764 54.000 -0.019 0.000 0.867 65 D CB -0.438 40.355 40.800 -0.011 0.000 0.929 65 D HN 0.277 nan 8.370 nan 0.000 0.492 66 L N -0.298 120.916 121.223 -0.014 0.000 2.592 66 L HA 0.264 4.604 4.340 -0.001 0.000 0.227 66 L C 1.051 177.909 176.870 -0.020 0.000 1.127 66 L CA -0.298 54.533 54.840 -0.014 0.000 0.884 66 L CB -0.002 42.053 42.059 -0.007 0.000 1.065 66 L HN -0.112 nan 8.230 nan 0.000 0.457 67 A N 0.184 122.985 122.820 -0.033 0.000 2.252 67 A HA 0.278 4.598 4.320 -0.001 0.000 0.305 67 A C -0.031 177.515 177.584 -0.063 0.000 1.097 67 A CA -0.455 51.554 52.037 -0.047 0.000 0.849 67 A CB 0.243 19.202 19.000 -0.068 0.000 1.142 67 A HN 0.249 nan 8.150 nan 0.000 0.499 68 N N -0.051 118.615 118.700 -0.057 0.000 2.454 68 N HA 0.019 4.758 4.740 -0.001 0.000 0.260 68 N C 0.813 176.269 175.510 -0.089 0.000 1.218 68 N CA 0.484 53.501 53.050 -0.055 0.000 0.904 68 N CB 0.402 38.869 38.487 -0.034 0.000 1.065 68 N HN 0.642 nan 8.380 nan 0.000 0.462 69 E N 2.222 122.377 120.200 -0.074 0.000 2.153 69 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 69 E C 1.411 177.959 176.600 -0.087 0.000 0.988 69 E CA 1.594 57.943 56.400 -0.086 0.000 0.811 69 E CB -0.172 29.495 29.700 -0.055 0.000 0.746 69 E HN 0.887 nan 8.360 nan 0.000 0.466 70 D N 1.134 121.500 120.400 -0.058 0.000 2.178 70 D HA -0.214 4.426 4.640 -0.001 0.000 0.201 70 D C 1.796 178.068 176.300 -0.047 0.000 0.980 70 D CA 1.363 55.341 54.000 -0.037 0.000 0.842 70 D CB -0.483 40.309 40.800 -0.014 0.000 0.948 70 D HN 0.278 nan 8.370 nan 0.000 0.472 71 E N -0.325 119.826 120.200 -0.082 0.000 2.046 71 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 71 E C 2.510 178.922 176.600 -0.314 0.000 0.982 71 E CA 1.624 57.962 56.400 -0.103 0.000 0.800 71 E CB 0.082 29.737 29.700 -0.075 0.000 0.756 71 E HN 0.532 nan 8.360 nan 0.000 0.449 72 V N -0.129 119.480 119.914 -0.508 0.000 2.667 72 V HA -0.071 4.049 4.120 -0.001 0.000 0.252 72 V C 1.162 177.125 176.094 -0.219 0.000 1.065 72 V CA 1.558 63.363 62.300 -0.825 0.000 1.083 72 V CB -0.440 30.993 31.823 -0.649 0.000 0.692 72 V HN 0.138 nan 8.190 nan 0.000 0.468 73 N N 1.217 119.856 118.700 -0.101 0.000 2.449 73 N HA 0.123 4.862 4.740 -0.001 0.000 0.191 73 N C 0.618 176.158 175.510 0.050 0.000 1.161 73 N CA 0.782 53.832 53.050 -0.001 0.000 0.863 73 N CB 0.165 38.640 38.487 -0.020 0.000 0.980 73 N HN 0.600 nan 8.380 nan 0.000 0.458 74 S N -0.693 115.061 115.700 0.090 0.000 2.525 74 S HA 0.192 4.661 4.470 -0.001 0.000 0.290 74 S C 1.349 176.083 174.600 0.223 0.000 1.152 74 S CA -0.724 57.552 58.200 0.127 0.000 1.072 74 S CB 0.741 64.012 63.200 0.118 0.000 1.027 74 S HN 0.301 nan 8.310 nan 0.000 0.500 75 c N 2.669 121.363 118.600 0.158 0.000 2.437 75 c HA 0.017 4.587 4.570 -0.001 0.000 0.283 75 c C 1.679 175.891 174.090 0.202 0.000 1.424 75 c CA 0.178 56.606 56.329 0.165 0.000 1.782 75 c CB -1.206 41.353 42.510 0.082 0.000 1.833 75 c HN 0.804 nan 8.230 nan 0.000 0.532 76 D N -1.005 119.509 120.400 0.190 0.000 2.355 76 D HA 0.011 4.651 4.640 -0.001 0.000 0.218 76 D C 0.572 177.017 176.300 0.243 0.000 1.004 76 D CA 0.010 54.121 54.000 0.185 0.000 0.880 76 D CB -0.377 40.513 40.800 0.150 0.000 0.911 76 D HN 0.628 nan 8.370 nan 0.000 0.528 77 Y N 2.266 122.629 120.300 0.105 0.000 2.895 77 Y HA -0.197 4.352 4.550 -0.000 0.000 0.334 77 Y C 1.852 177.719 175.900 -0.055 0.000 1.261 77 Y CA -0.650 57.452 58.100 0.004 0.000 1.560 77 Y CB 0.575 38.918 38.460 -0.195 0.000 1.253 77 Y HN 0.131 nan 8.280 nan 0.000 0.582 78 W N 6.673 127.768 121.300 -0.342 0.000 2.350 78 W HA -0.237 4.423 4.660 0.000 0.000 0.289 78 W C 1.246 177.624 176.519 -0.235 0.000 1.215 78 W CA 1.455 58.666 57.345 -0.223 0.000 1.236 78 W CB -0.555 28.798 29.460 -0.179 0.000 1.130 78 W HN 0.673 nan 8.180 nan 0.000 0.541 79 R N -0.026 119.559 120.500 -1.524 0.000 2.299 79 R HA -0.025 4.315 4.340 -0.001 0.000 0.197 79 R C 0.756 176.834 176.300 -0.370 0.000 0.971 79 R CA 0.953 56.292 56.100 -1.268 0.000 1.030 79 R CB -1.003 28.267 30.300 -1.716 0.000 0.932 79 R HN 0.064 nan 8.270 nan 0.000 0.477 80 H N 0.856 119.841 119.070 -0.140 0.000 2.727 80 H HA 0.112 4.668 4.556 -0.000 0.000 0.312 80 H C 1.000 176.380 175.328 0.086 0.000 1.204 80 H CA -0.974 55.119 56.048 0.075 0.000 1.122 80 H CB 0.078 29.892 29.762 0.087 0.000 1.453 80 H HN 0.447 nan 8.280 nan 0.000 0.514 81 c N -1.579 117.157 118.600 0.227 0.000 2.562 81 c HA 0.567 5.137 4.570 -0.001 0.000 0.266 81 c C 1.675 175.785 174.090 0.033 0.000 1.382 81 c CA 0.256 56.671 56.329 0.144 0.000 1.742 81 c CB -0.742 41.873 42.510 0.177 0.000 1.812 81 c HN 0.498 nan 8.230 nan 0.000 0.559 82 A N 0.332 123.067 122.820 -0.142 0.000 2.663 82 A HA 0.592 4.912 4.320 -0.001 0.000 0.273 82 A C -0.180 176.953 177.584 -0.752 0.000 0.932 82 A CA -0.031 51.734 52.037 -0.454 0.000 1.055 82 A CB -0.124 18.605 19.000 -0.452 0.000 1.206 82 A HN 0.301 nan 8.150 nan 0.000 0.485 83 V N 1.552 121.214 119.914 -0.421 0.000 2.432 83 V HA 0.277 4.396 4.120 -0.001 0.000 0.271 83 V C -0.504 175.447 176.094 -0.240 0.000 1.046 83 V CA -0.116 62.000 62.300 -0.306 0.000 0.945 83 V CB 1.241 32.984 31.823 -0.134 0.000 0.992 83 V HN 0.525 nan 8.190 nan 0.000 0.471 84 D N 4.054 124.299 120.400 -0.258 0.000 2.464 84 D HA 0.644 5.284 4.640 -0.001 0.000 0.243 84 D C 0.097 176.218 176.300 -0.299 0.000 1.104 84 D CA 0.643 54.486 54.000 -0.262 0.000 0.883 84 D CB 0.944 41.572 40.800 -0.287 0.000 1.050 84 D HN 0.839 nan 8.370 nan 0.000 0.524 85 G N 1.609 110.232 108.800 -0.294 0.000 2.362 85 G HA2 0.124 4.084 3.960 -0.001 0.000 0.288 85 G HA3 0.124 4.084 3.960 -0.001 0.000 0.288 85 G C -1.335 173.414 174.900 -0.252 0.000 1.305 85 G CA -1.086 43.817 45.100 -0.328 0.000 0.910 85 G HN 0.201 nan 8.290 nan 0.000 0.518 86 F N 0.792 120.851 119.950 0.182 0.000 2.420 86 F HA 0.532 5.058 4.527 -0.000 0.000 0.352 86 F C 1.204 176.969 175.800 -0.059 0.000 1.108 86 F CA -0.765 57.238 58.000 0.005 0.000 1.162 86 F CB 1.191 40.143 39.000 -0.081 0.000 1.118 86 F HN 0.175 nan 8.300 nan 0.000 0.510 87 L N 3.576 124.842 121.223 0.071 0.000 2.477 87 L HA -0.020 4.320 4.340 -0.001 0.000 0.272 87 L C 0.895 177.751 176.870 -0.024 0.000 1.157 87 L CA -0.433 54.382 54.840 -0.042 0.000 0.889 87 L CB 0.443 42.431 42.059 -0.118 0.000 1.158 87 L HN 0.947 nan 8.230 nan 0.000 0.473 88 c N 0.496 119.083 118.600 -0.022 0.000 2.410 88 c HA -0.164 4.406 4.570 -0.001 0.000 0.281 88 c C 2.787 176.867 174.090 -0.018 0.000 1.318 88 c CA 1.182 57.493 56.329 -0.029 0.000 1.776 88 c CB -1.007 41.508 42.510 0.008 0.000 1.942 88 c HN 1.036 nan 8.230 nan 0.000 0.508 89 S N -1.014 114.682 115.700 -0.007 0.000 2.474 89 S HA -0.127 4.343 4.470 -0.001 0.000 0.235 89 S C 1.243 175.831 174.600 -0.019 0.000 0.997 89 S CA 1.473 59.670 58.200 -0.005 0.000 0.949 89 S CB -0.743 62.461 63.200 0.006 0.000 0.766 89 S HN 0.710 nan 8.310 nan 0.000 0.517 90 c N 0.398 118.982 118.600 -0.027 0.000 2.791 90 c HA 0.396 4.966 4.570 -0.001 0.000 0.270 90 c C 1.511 175.571 174.090 -0.050 0.000 1.257 90 c CA -0.654 55.655 56.329 -0.033 0.000 1.699 90 c CB -1.637 40.857 42.510 -0.027 0.000 1.904 90 c HN 0.682 nan 8.230 nan 0.000 0.603 91 c N 0.654 119.221 118.600 -0.055 0.000 2.863 91 c HA 0.494 5.064 4.570 -0.001 0.000 0.284 91 c C 1.817 175.906 174.090 -0.001 0.000 1.426 91 c CA 0.401 56.688 56.329 -0.069 0.000 1.782 91 c CB -1.447 40.959 42.510 -0.173 0.000 2.554 91 c HN 0.771 nan 8.230 nan 0.000 0.566 92 G N 0.729 109.526 108.800 -0.005 0.000 2.157 92 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.239 92 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.239 92 G C 0.324 175.230 174.900 0.010 0.000 0.982 92 G CA 0.157 45.260 45.100 0.006 0.000 0.650 92 G HN 0.795 nan 8.290 nan 0.000 0.527 93 G N -1.168 107.639 108.800 0.011 0.000 2.971 93 G HA2 0.935 4.895 3.960 -0.001 0.000 0.235 93 G HA3 0.935 4.895 3.960 -0.001 0.000 0.235 93 G C 0.149 175.051 174.900 0.003 0.000 1.351 93 G CA 0.845 45.952 45.100 0.012 0.000 1.039 93 G HN 1.376 nan 8.290 nan 0.000 0.563 94 T N -4.794 109.764 114.554 0.007 0.000 2.858 94 T HA 0.450 4.800 4.350 -0.001 0.000 0.285 94 T C 1.260 175.972 174.700 0.020 0.000 1.052 94 T CA 0.402 62.505 62.100 0.005 0.000 1.009 94 T CB 1.084 69.951 68.868 -0.001 0.000 1.241 94 T HN 0.249 nan 8.240 nan 0.000 0.542 95 T N 1.344 115.915 114.554 0.029 0.000 2.778 95 T HA -0.067 4.283 4.350 -0.001 0.000 0.269 95 T C 1.594 176.320 174.700 0.044 0.000 1.050 95 T CA 2.128 64.265 62.100 0.061 0.000 1.137 95 T CB -0.692 68.218 68.868 0.071 0.000 0.860 95 T HN 0.969 nan 8.240 nan 0.000 0.468 96 T N -0.216 114.350 114.554 0.020 0.000 3.200 96 T HA 0.311 4.661 4.350 -0.001 0.000 0.284 96 T C 0.219 174.917 174.700 -0.003 0.000 1.009 96 T CA -0.439 61.663 62.100 0.005 0.000 0.907 96 T CB 0.084 68.948 68.868 -0.007 0.000 1.120 96 T HN 0.392 nan 8.240 nan 0.000 0.534 97 T N -0.546 114.012 114.554 0.007 0.000 2.928 97 T HA 0.531 4.881 4.350 -0.001 0.000 0.296 97 T C -0.008 174.702 174.700 0.017 0.000 1.000 97 T CA -0.668 61.435 62.100 0.004 0.000 0.989 97 T CB 0.374 69.242 68.868 -0.000 0.000 1.005 97 T HN 0.239 nan 8.240 nan 0.000 0.442 98 c N 4.820 123.432 118.600 0.020 0.000 2.679 98 c HA 0.318 4.888 4.570 -0.001 0.000 0.417 98 c C -1.639 172.474 174.090 0.039 0.000 1.302 98 c CA -0.424 55.930 56.329 0.041 0.000 1.973 98 c CB -0.542 41.993 42.510 0.042 0.000 2.715 98 c HN 0.694 nan 8.230 nan 0.000 0.628 99 P HA 0.098 nan 4.420 nan 0.000 0.267 99 P C -2.432 174.876 177.300 0.014 0.000 1.201 99 P CA -0.460 62.676 63.100 0.061 0.000 0.775 99 P CB -0.263 31.535 31.700 0.162 0.000 0.854 100 P HA -0.018 nan 4.420 nan 0.000 0.261 100 P C 0.946 178.212 177.300 -0.057 0.000 1.173 100 P CA 1.720 64.805 63.100 -0.026 0.000 0.760 100 P CB -0.076 31.610 31.700 -0.023 0.000 0.783 101 G N 1.772 110.539 108.800 -0.055 0.000 2.159 101 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.256 101 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.256 101 G C 0.145 174.982 174.900 -0.105 0.000 0.977 101 G CA 0.243 45.298 45.100 -0.076 0.000 0.652 101 G HN 0.815 nan 8.290 nan 0.000 0.531 102 S N -0.740 114.906 115.700 -0.091 0.000 2.532 102 S HA 0.814 5.284 4.470 -0.001 0.000 0.301 102 S C -0.438 174.158 174.600 -0.008 0.000 1.083 102 S CA 0.043 58.198 58.200 -0.075 0.000 1.025 102 S CB 2.594 65.743 63.200 -0.084 0.000 1.056 102 S HN 0.560 nan 8.310 nan 0.000 0.494 103 T N 3.818 118.381 114.554 0.015 0.000 2.779 103 T HA 0.559 4.909 4.350 -0.001 0.000 0.280 103 T C -2.796 171.941 174.700 0.062 0.000 0.987 103 T CA -1.329 60.790 62.100 0.032 0.000 0.966 103 T CB 1.328 70.216 68.868 0.034 0.000 0.933 103 T HN 0.440 nan 8.240 nan 0.000 0.442 104 P HA 0.139 nan 4.420 nan 0.000 0.269 104 P C -0.241 177.129 177.300 0.117 0.000 1.209 104 P CA -0.428 62.712 63.100 0.067 0.000 0.776 104 P CB 0.337 32.032 31.700 -0.009 0.000 0.876 105 S N 2.902 118.725 115.700 0.205 0.000 2.545 105 S HA 0.298 4.767 4.470 -0.001 0.000 0.275 105 S C -1.591 173.188 174.600 0.299 0.000 1.299 105 S CA -1.019 57.337 58.200 0.260 0.000 1.048 105 S CB 0.508 63.902 63.200 0.322 0.000 0.938 105 S HN 0.370 nan 8.310 nan 0.000 0.496 106 P HA 0.164 nan 4.420 nan 0.000 0.236 106 P C 0.365 177.813 177.300 0.246 0.000 1.177 106 P CA 0.332 63.558 63.100 0.209 0.000 0.773 106 P CB -0.253 31.537 31.700 0.149 0.000 0.878 107 I N -3.317 117.406 120.570 0.254 0.000 3.108 107 I HA 0.769 4.939 4.170 -0.001 0.000 0.312 107 I C -0.468 175.605 176.117 -0.072 0.000 1.095 107 I CA -1.252 60.144 61.300 0.159 0.000 1.000 107 I CB 2.383 40.613 38.000 0.384 0.000 1.229 107 I HN -0.180 nan 8.210 nan 0.000 0.454 111 G N 0.811 109.686 108.800 0.124 0.000 2.315 111 G HA2 0.562 4.522 3.960 -0.001 0.000 0.294 111 G HA3 0.562 4.522 3.960 -0.001 0.000 0.294 111 G C -1.274 173.700 174.900 0.124 0.000 1.300 111 G CA 0.021 45.219 45.100 0.164 0.000 0.843 111 G HN 1.239 nan 8.290 nan 0.000 0.527 112 T N -2.760 111.879 114.554 0.143 0.000 2.885 112 T HA 0.707 5.056 4.350 -0.001 0.000 0.285 112 T C -0.509 174.315 174.700 0.207 0.000 1.019 112 T CA -0.674 61.517 62.100 0.151 0.000 1.010 112 T CB 1.594 70.532 68.868 0.116 0.000 1.022 112 T HN 1.062 nan 8.240 nan 0.000 0.466 113 c N 1.697 120.465 118.600 0.280 0.000 2.626 113 c HA 0.636 5.206 4.570 -0.001 0.000 0.310 113 c C -0.280 174.072 174.090 0.436 0.000 1.191 113 c CA -0.842 55.700 56.329 0.355 0.000 1.517 113 c CB 0.752 43.486 42.510 0.373 0.000 2.102 113 c HN 1.156 nan 8.230 nan 0.000 0.479 114 H N 2.164 121.383 119.070 0.249 0.000 2.646 114 H HA 0.325 4.881 4.556 -0.001 0.000 0.325 114 H C 0.090 175.432 175.328 0.024 0.000 1.075 114 H CA 0.600 56.714 56.048 0.109 0.000 1.421 114 H CB 0.585 30.367 29.762 0.033 0.000 1.461 114 H HN 0.627 nan 8.280 nan 0.000 0.525 115 N N 6.472 124.688 118.700 -0.807 0.000 2.527 115 N HA 0.136 4.876 4.740 -0.001 0.000 0.236 115 N C -2.160 172.806 175.510 -0.906 0.000 0.999 115 N CA -2.414 49.911 53.050 -1.208 0.000 0.935 115 N CB 1.288 38.874 38.487 -1.501 0.000 1.132 115 N HN 0.494 nan 8.380 nan 0.000 0.511 116 P HA 0.003 nan 4.420 nan 0.000 0.245 116 P C 0.164 177.202 177.300 -0.436 0.000 1.212 116 P CA 0.804 63.684 63.100 -0.367 0.000 0.774 116 P CB 0.308 31.854 31.700 -0.258 0.000 0.999 117 H N 0.836 119.722 119.070 -0.307 0.000 2.415 117 H HA -0.043 4.512 4.556 -0.001 0.000 0.297 117 H C 1.406 176.624 175.328 -0.183 0.000 1.048 117 H CA 1.753 57.677 56.048 -0.206 0.000 1.365 117 H CB -0.121 29.517 29.762 -0.207 0.000 1.421 117 H HN 0.252 nan 8.280 nan 0.000 0.533 118 D N -1.553 118.759 120.400 -0.147 0.000 2.469 118 D HA 0.122 4.762 4.640 -0.001 0.000 0.213 118 D C 1.536 177.753 176.300 -0.137 0.000 1.135 118 D CA 0.470 54.405 54.000 -0.108 0.000 0.834 118 D CB 0.104 40.862 40.800 -0.071 0.000 1.009 118 D HN 0.342 nan 8.370 nan 0.000 0.507 119 G N 0.539 109.202 108.800 -0.228 0.000 2.155 119 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.257 119 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.257 119 G C 0.045 174.825 174.900 -0.201 0.000 0.983 119 G CA 0.549 45.551 45.100 -0.164 0.000 0.676 119 G HN 0.507 nan 8.290 nan 0.000 0.528 120 K N -0.159 120.029 120.400 -0.353 0.000 2.238 120 K HA 0.603 4.923 4.320 -0.001 0.000 0.239 120 K C -1.158 175.177 176.600 -0.442 0.000 0.987 120 K CA -1.028 55.054 56.287 -0.342 0.000 0.857 120 K CB 1.175 33.450 32.500 -0.376 0.000 1.154 120 K HN 0.017 nan 8.250 nan 0.000 0.439 121 D N 0.670 120.847 120.400 -0.372 0.000 2.192 121 D HA 0.320 4.960 4.640 -0.001 0.000 0.246 121 D C -1.236 174.835 176.300 -0.382 0.000 1.042 121 D CA -0.102 53.792 54.000 -0.177 0.000 0.847 121 D CB 0.775 41.563 40.800 -0.020 0.000 1.186 121 D HN 0.252 nan 8.370 nan 0.000 0.461 122 Y N 0.500 120.857 120.300 0.094 0.000 2.462 122 Y HA 0.401 4.951 4.550 -0.000 0.000 0.346 122 Y C 0.024 175.984 175.900 0.100 0.000 0.976 122 Y CA -1.029 57.144 58.100 0.121 0.000 1.044 122 Y CB 1.468 40.081 38.460 0.255 0.000 1.230 122 Y HN 0.087 nan 8.280 nan 0.000 0.455 123 L N 4.852 126.191 121.223 0.192 0.000 2.319 123 L HA 0.316 4.656 4.340 -0.001 0.000 0.280 123 L C -0.712 176.176 176.870 0.029 0.000 1.099 123 L CA -0.232 54.659 54.840 0.085 0.000 0.828 123 L CB 0.293 42.377 42.059 0.043 0.000 1.150 123 L HN 0.432 nan 8.230 nan 0.000 0.442 124 I N 2.121 122.635 120.570 -0.092 0.000 2.569 124 I HA 0.315 4.484 4.170 -0.001 0.000 0.296 124 I C -0.114 175.737 176.117 -0.443 0.000 1.028 124 I CA -0.363 60.746 61.300 -0.319 0.000 1.082 124 I CB 1.974 39.643 38.000 -0.552 0.000 1.264 124 I HN 0.461 nan 8.210 nan 0.000 0.429 125 S N 5.475 120.935 115.700 -0.400 0.000 2.456 125 S HA 0.464 4.934 4.470 -0.001 0.000 0.316 125 S C -0.613 173.749 174.600 -0.397 0.000 1.089 125 S CA -0.408 57.571 58.200 -0.368 0.000 1.101 125 S CB 0.493 63.582 63.200 -0.185 0.000 0.995 125 S HN 0.321 nan 8.310 nan 0.000 0.468 126 Y N 3.232 123.408 120.300 -0.207 0.000 2.736 126 Y HA 0.189 4.738 4.550 -0.001 0.000 0.339 126 Y C 1.260 177.073 175.900 -0.145 0.000 1.301 126 Y CA -0.512 57.515 58.100 -0.122 0.000 1.676 126 Y CB -0.215 38.174 38.460 -0.118 0.000 1.725 126 Y HN 0.606 nan 8.280 nan 0.000 0.466 127 H N 1.114 120.222 119.070 0.063 0.000 2.690 127 H HA 0.093 4.649 4.556 -0.001 0.000 0.365 127 H C -0.397 175.025 175.328 0.157 0.000 1.142 127 H CA 0.176 56.273 56.048 0.082 0.000 1.417 127 H CB 1.045 30.836 29.762 0.048 0.000 1.446 127 H HN 0.473 nan 8.280 nan 0.000 0.599 128 D N 0.530 121.128 120.400 0.331 0.000 2.326 128 D HA 0.243 4.883 4.640 -0.001 0.000 0.251 128 D C -0.311 176.133 176.300 0.239 0.000 1.023 128 D CA -0.243 53.955 54.000 0.331 0.000 0.966 128 D CB 1.435 42.503 40.800 0.446 0.000 1.156 128 D HN 0.377 nan 8.370 nan 0.000 0.494 129 c N 0.944 119.647 118.600 0.171 0.000 2.382 129 c HA 0.707 5.277 4.570 -0.001 0.000 0.327 129 c C 0.132 174.293 174.090 0.119 0.000 1.250 129 c CA -0.603 55.804 56.329 0.129 0.000 1.707 129 c CB 0.202 42.785 42.510 0.121 0.000 2.272 129 c HN 0.572 nan 8.230 nan 0.000 0.506 130 c N 0.603 119.268 118.600 0.107 0.000 3.044 130 c HA 0.897 5.467 4.570 -0.001 0.000 0.315 130 c C 1.059 175.172 174.090 0.038 0.000 1.320 130 c CA 0.392 56.783 56.329 0.103 0.000 1.582 130 c CB 0.892 43.485 42.510 0.139 0.000 2.039 130 c HN 1.302 nan 8.230 nan 0.000 0.466 131 G N 1.249 110.070 108.800 0.036 0.000 2.136 131 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.242 131 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.242 131 G C -0.415 174.448 174.900 -0.061 0.000 0.989 131 G CA 0.347 45.446 45.100 -0.001 0.000 0.682 131 G HN 0.747 nan 8.290 nan 0.000 0.522 132 K N 0.274 120.613 120.400 -0.101 0.000 2.477 132 K HA 0.583 4.903 4.320 -0.001 0.000 0.255 132 K C 0.710 177.293 176.600 -0.028 0.000 0.952 132 K CA -0.255 55.927 56.287 -0.175 0.000 0.826 132 K CB 1.704 33.884 32.500 -0.534 0.000 1.331 132 K HN 0.254 nan 8.250 nan 0.000 0.437 133 T N -0.990 113.566 114.554 0.004 0.000 2.748 133 T HA 0.248 4.598 4.350 -0.001 0.000 0.304 133 T C 0.563 175.345 174.700 0.137 0.000 1.041 133 T CA -0.836 61.305 62.100 0.067 0.000 1.033 133 T CB 0.594 69.483 68.868 0.034 0.000 0.995 133 T HN 0.604 nan 8.240 nan 0.000 0.536 134 A N 0.281 123.158 122.820 0.095 0.000 2.566 134 A HA 0.163 4.482 4.320 -0.001 0.000 0.245 134 A C 1.861 179.305 177.584 -0.234 0.000 1.056 134 A CA -0.095 51.959 52.037 0.027 0.000 0.757 134 A CB -0.900 18.199 19.000 0.164 0.000 0.979 134 A HN 1.181 nan 8.150 nan 0.000 0.508 135 c N 2.592 120.885 118.600 -0.511 0.000 2.429 135 c HA 0.200 4.769 4.570 -0.001 0.000 0.277 135 c C 2.253 175.892 174.090 -0.753 0.000 1.262 135 c CA 1.677 57.638 56.329 -0.613 0.000 1.733 135 c CB -1.533 40.521 42.510 -0.759 0.000 2.010 135 c HN 2.163 nan 8.230 nan 0.000 0.483 136 G N 0.250 108.077 108.800 -1.623 0.000 2.199 136 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 136 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 136 G C 0.170 174.682 174.900 -0.647 0.000 0.982 136 G CA 0.495 44.840 45.100 -1.258 0.000 0.632 136 G HN 0.709 nan 8.290 nan 0.000 0.529 137 R N -1.371 118.847 120.500 -0.470 0.000 2.604 137 R HA 0.610 4.949 4.340 -0.001 0.000 0.287 137 R C 0.969 177.315 176.300 0.077 0.000 0.970 137 R CA -0.078 55.952 56.100 -0.117 0.000 0.946 137 R CB 1.170 31.396 30.300 -0.123 0.000 1.127 137 R HN 0.645 nan 8.270 nan 0.000 0.473 138 c N 1.857 120.507 118.600 0.083 0.000 4.056 138 c HA -0.142 4.428 4.570 -0.001 0.000 0.302 138 c C 0.596 174.783 174.090 0.161 0.000 1.356 138 c CA 0.423 56.808 56.329 0.093 0.000 2.074 138 c CB -2.486 40.049 42.510 0.042 0.000 1.328 138 c HN 0.787 nan 8.230 nan 0.000 0.684 139 Q N -0.144 119.795 119.800 0.231 0.000 2.289 139 Q HA 0.425 4.765 4.340 -0.001 0.000 0.273 139 Q C 0.061 176.067 176.000 0.010 0.000 1.029 139 Q CA 0.358 56.239 55.803 0.130 0.000 0.896 139 Q CB 0.461 29.284 28.738 0.141 0.000 1.182 139 Q HN 0.806 nan 8.270 nan 0.000 0.385 140 c N 3.290 121.851 118.600 -0.065 0.000 2.779 140 c HA 0.507 5.077 4.570 -0.001 0.000 0.314 140 c C 0.212 174.237 174.090 -0.109 0.000 1.231 140 c CA -0.766 55.525 56.329 -0.063 0.000 1.652 140 c CB 1.537 44.013 42.510 -0.058 0.000 2.198 140 c HN 1.052 nan 8.230 nan 0.000 0.483 141 N N 0.403 119.051 118.700 -0.086 0.000 2.636 141 N HA 0.095 4.835 4.740 -0.001 0.000 0.287 141 N C -0.439 175.020 175.510 -0.084 0.000 1.817 141 N CA 0.070 53.056 53.050 -0.107 0.000 0.842 141 N CB 0.551 38.981 38.487 -0.096 0.000 1.353 141 N HN 0.903 nan 8.380 nan 0.000 0.500 142 T N -1.505 113.001 114.554 -0.081 0.000 2.913 142 T HA 0.295 4.645 4.350 -0.001 0.000 0.287 142 T C 0.518 175.167 174.700 -0.086 0.000 1.008 142 T CA -0.232 61.837 62.100 -0.052 0.000 1.067 142 T CB 1.966 70.827 68.868 -0.011 0.000 0.996 142 T HN 0.078 nan 8.240 nan 0.000 0.513 143 Q N 0.339 120.108 119.800 -0.052 0.000 2.055 143 Q HA 0.164 4.504 4.340 -0.001 0.000 0.226 143 Q C -0.296 175.690 176.000 -0.023 0.000 0.805 143 Q CA -0.210 55.559 55.803 -0.057 0.000 1.072 143 Q CB 0.768 29.478 28.738 -0.046 0.000 1.219 143 Q HN 0.783 nan 8.270 nan 0.000 0.451 144 T N 1.772 116.327 114.554 0.000 0.000 2.829 144 T HA 0.092 4.441 4.350 -0.001 0.000 0.293 144 T C 0.796 175.519 174.700 0.038 0.000 0.970 144 T CA 0.344 62.463 62.100 0.033 0.000 1.168 144 T CB 0.201 69.110 68.868 0.067 0.000 0.911 144 T HN 0.352 nan 8.240 nan 0.000 0.535 145 R N -0.058 120.463 120.500 0.036 0.000 3.989 145 R HA -0.144 4.196 4.340 -0.001 0.000 0.377 145 R C 0.344 176.664 176.300 0.033 0.000 1.158 145 R CA 0.789 56.915 56.100 0.043 0.000 1.035 145 R CB -0.829 29.509 30.300 0.064 0.000 1.557 145 R HN 0.662 nan 8.270 nan 0.000 0.551 146 E N 1.718 121.924 120.200 0.010 0.000 2.373 146 E HA 0.131 4.480 4.350 -0.001 0.000 0.267 146 E C -0.259 176.344 176.600 0.006 0.000 1.032 146 E CA 0.307 56.706 56.400 -0.001 0.000 0.889 146 E CB 0.617 30.294 29.700 -0.038 0.000 0.984 146 E HN 0.055 nan 8.360 nan 0.000 0.425 147 R N 3.382 123.885 120.500 0.004 0.000 2.867 147 R HA 0.499 4.839 4.340 -0.001 0.000 0.268 147 R C -2.312 173.878 176.300 -0.183 0.000 1.014 147 R CA -2.188 53.868 56.100 -0.074 0.000 0.946 147 R CB 0.857 31.118 30.300 -0.065 0.000 1.208 147 R HN 0.410 nan 8.270 nan 0.000 0.477 148 P HA 0.079 nan 4.420 nan 0.000 0.275 148 P C 0.813 177.530 177.300 -0.971 0.000 1.270 148 P CA -0.128 62.500 63.100 -0.787 0.000 0.791 148 P CB 0.310 31.571 31.700 -0.731 0.000 1.089 149 G N -0.677 107.544 108.800 -0.966 0.000 2.509 149 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 149 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 149 G C 0.852 175.710 174.900 -0.070 0.000 1.124 149 G CA 0.471 45.312 45.100 -0.432 0.000 0.776 149 G HN 0.633 nan 8.290 nan 0.000 0.547 150 Y N -0.756 119.526 120.300 -0.030 0.000 2.632 150 Y HA 0.358 4.907 4.550 -0.000 0.000 0.301 150 Y C 0.908 176.849 175.900 0.068 0.000 1.172 150 Y CA -0.465 57.645 58.100 0.017 0.000 1.328 150 Y CB 0.051 38.506 38.460 -0.008 0.000 1.016 150 Y HN 0.144 nan 8.280 nan 0.000 0.529 151 E N 0.345 120.539 120.200 -0.011 0.000 3.303 151 E HA 0.096 4.445 4.350 -0.001 0.000 0.215 151 E C -0.262 176.428 176.600 0.150 0.000 1.181 151 E CA -0.378 56.092 56.400 0.117 0.000 0.998 151 E CB -0.125 29.612 29.700 0.061 0.000 1.312 151 E HN 0.335 nan 8.360 nan 0.000 0.412 152 F N 0.300 120.271 119.950 0.036 0.000 2.171 152 F HA -0.115 4.412 4.527 -0.001 0.000 0.300 152 F C 1.260 177.085 175.800 0.041 0.000 1.090 152 F CA 1.277 59.254 58.000 -0.037 0.000 1.293 152 F CB 0.074 38.963 39.000 -0.185 0.000 1.013 152 F HN 0.300 nan 8.300 nan 0.000 0.486 153 F N -0.486 119.619 119.950 0.258 0.000 2.802 153 F HA 0.025 4.551 4.527 -0.000 0.000 0.300 153 F C 1.636 177.431 175.800 -0.009 0.000 1.168 153 F CA 0.464 58.506 58.000 0.070 0.000 1.433 153 F CB -0.360 38.652 39.000 0.020 0.000 1.115 153 F HN -0.095 nan 8.300 nan 0.000 0.582 154 L N -1.222 120.094 121.223 0.155 0.000 2.607 154 L HA 0.100 4.439 4.340 -0.001 0.000 0.228 154 L C -0.033 176.886 176.870 0.081 0.000 1.123 154 L CA -0.058 54.841 54.840 0.099 0.000 0.890 154 L CB -0.305 41.806 42.059 0.086 0.000 1.103 154 L HN 0.024 nan 8.230 nan 0.000 0.468 155 H N 1.143 120.177 119.070 -0.061 0.000 2.489 155 H HA 0.201 4.757 4.556 -0.000 0.000 0.322 155 H C 0.475 175.769 175.328 -0.056 0.000 1.091 155 H CA -0.851 55.121 56.048 -0.125 0.000 1.291 155 H CB 0.947 30.553 29.762 -0.260 0.000 1.436 155 H HN 0.052 nan 8.280 nan 0.000 0.480 156 N N 2.207 120.659 118.700 -0.413 0.000 2.235 156 N HA 0.014 4.753 4.740 -0.001 0.000 0.231 156 N C -0.664 174.511 175.510 -0.558 0.000 1.177 156 N CA -0.266 52.555 53.050 -0.382 0.000 0.874 156 N CB 0.388 38.709 38.487 -0.276 0.000 1.097 156 N HN 0.399 nan 8.380 nan 0.000 0.518 157 D N 0.423 120.251 120.400 -0.953 0.000 2.358 157 D HA 0.078 4.718 4.640 -0.001 0.000 0.224 157 D C 0.398 176.364 176.300 -0.556 0.000 1.123 157 D CA 0.040 53.667 54.000 -0.622 0.000 0.833 157 D CB 0.873 41.453 40.800 -0.368 0.000 0.946 157 D HN 0.328 nan 8.370 nan 0.000 0.505 158 V N -1.599 117.893 119.914 -0.702 0.000 2.919 158 V HA 0.505 4.625 4.120 -0.001 0.000 0.316 158 V C 0.036 175.726 176.094 -0.673 0.000 1.077 158 V CA -1.260 60.672 62.300 -0.614 0.000 0.977 158 V CB 2.014 33.433 31.823 -0.673 0.000 1.039 158 V HN -0.223 nan 8.190 nan 0.000 0.441 159 N N 1.784 120.172 118.700 -0.520 0.000 2.402 159 N HA 0.207 4.947 4.740 -0.001 0.000 0.252 159 N C 0.010 175.314 175.510 -0.344 0.000 1.118 159 N CA -0.254 52.566 53.050 -0.383 0.000 0.945 159 N CB 0.192 38.554 38.487 -0.209 0.000 1.147 159 N HN 0.888 nan 8.380 nan 0.000 0.495 160 W N 2.174 123.413 121.300 -0.102 0.000 3.077 160 W HA 0.074 4.734 4.660 -0.000 0.000 0.245 160 W C 1.416 177.982 176.519 0.077 0.000 1.316 160 W CA -0.385 56.946 57.345 -0.023 0.000 1.537 160 W CB 0.179 29.613 29.460 -0.045 0.000 1.131 160 W HN 0.563 nan 8.180 nan 0.000 0.695 161 c N 1.028 119.780 118.600 0.254 0.000 2.539 161 c HA -0.083 4.486 4.570 -0.001 0.000 0.271 161 c C 2.639 176.821 174.090 0.153 0.000 1.412 161 c CA 0.438 56.906 56.329 0.232 0.000 1.729 161 c CB -1.838 40.825 42.510 0.256 0.000 1.739 161 c HN 0.504 nan 8.230 nan 0.000 0.570 162 M N 0.013 119.668 119.600 0.092 0.000 2.446 162 M HA 0.006 4.486 4.480 -0.001 0.000 0.263 162 M C 1.578 177.925 176.300 0.078 0.000 1.066 162 M CA 2.174 57.497 55.300 0.038 0.000 1.087 162 M CB -0.327 32.242 32.600 -0.053 0.000 1.406 162 M HN 0.198 nan 8.290 nan 0.000 0.459 163 A N 0.370 123.268 122.820 0.131 0.000 2.470 163 A HA 0.326 4.646 4.320 -0.001 0.000 0.251 163 A C 0.231 177.887 177.584 0.121 0.000 1.245 163 A CA -0.601 51.513 52.037 0.129 0.000 0.932 163 A CB -0.235 18.867 19.000 0.170 0.000 1.037 163 A HN 0.542 nan 8.150 nan 0.000 0.522 164 N N 0.172 118.946 118.700 0.124 0.000 2.399 164 N HA -0.007 4.733 4.740 -0.001 0.000 0.250 164 N C 0.825 176.382 175.510 0.079 0.000 1.272 164 N CA 0.103 53.218 53.050 0.107 0.000 0.928 164 N CB 0.681 39.237 38.487 0.116 0.000 1.158 164 N HN 0.494 nan 8.380 nan 0.000 0.463 165 E N 0.632 120.872 120.200 0.066 0.000 2.085 165 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 165 E C 0.093 176.721 176.600 0.046 0.000 0.994 165 E CA 1.092 57.521 56.400 0.049 0.000 0.801 165 E CB 0.207 29.931 29.700 0.039 0.000 0.743 165 E HN 0.422 nan 8.360 nan 0.000 0.453 166 N N -0.531 118.199 118.700 0.050 0.000 2.399 166 N HA 0.034 4.773 4.740 -0.001 0.000 0.284 166 N C -0.371 175.180 175.510 0.068 0.000 1.025 166 N CA 0.051 53.130 53.050 0.048 0.000 0.885 166 N CB 1.767 40.274 38.487 0.034 0.000 1.339 166 N HN 0.007 nan 8.380 nan 0.000 0.487 167 S N 0.978 116.722 115.700 0.072 0.000 2.575 167 S HA 0.038 4.508 4.470 -0.001 0.000 0.215 167 S C 0.420 175.093 174.600 0.121 0.000 0.966 167 S CA -0.259 57.998 58.200 0.095 0.000 0.911 167 S CB -0.340 62.903 63.200 0.072 0.000 0.780 167 S HN 0.488 nan 8.310 nan 0.000 0.514 168 T N 3.844 118.462 114.554 0.106 0.000 2.871 168 T HA 0.129 4.479 4.350 -0.001 0.000 0.296 168 T C -0.485 174.333 174.700 0.197 0.000 0.998 168 T CA 0.037 62.215 62.100 0.131 0.000 1.162 168 T CB -0.277 68.641 68.868 0.084 0.000 0.947 168 T HN 0.392 nan 8.240 nan 0.000 0.536 169 F N 3.817 123.826 119.950 0.098 0.000 2.424 169 F HA 0.336 4.862 4.527 -0.001 0.000 0.356 169 F C 0.927 176.853 175.800 0.210 0.000 1.110 169 F CA -0.712 57.366 58.000 0.130 0.000 1.161 169 F CB 0.738 39.789 39.000 0.085 0.000 1.115 169 F HN 0.711 nan 8.300 nan 0.000 0.507 170 H N 5.088 123.744 119.070 -0.691 0.000 2.368 170 H HA 0.282 4.837 4.556 -0.001 0.000 0.311 170 H C -0.090 174.778 175.328 -0.766 0.000 1.042 170 H CA 1.181 56.893 56.048 -0.560 0.000 1.377 170 H CB 0.413 30.022 29.762 -0.255 0.000 1.473 170 H HN 0.701 nan 8.280 nan 0.000 0.593 171 c N -1.334 116.715 118.600 -0.918 0.000 3.306 171 c HA 0.757 5.327 4.570 -0.001 0.000 0.335 171 c C -0.732 173.323 174.090 -0.058 0.000 1.382 171 c CA -0.527 55.505 56.329 -0.495 0.000 1.254 171 c CB 1.434 43.749 42.510 -0.325 0.000 1.555 171 c HN 0.462 nan 8.230 nan 0.000 0.463 172 T N 1.285 115.946 114.554 0.179 0.000 2.916 172 T HA 0.923 5.272 4.350 -0.001 0.000 0.292 172 T C -0.223 174.554 174.700 0.130 0.000 1.055 172 T CA -0.224 62.024 62.100 0.246 0.000 1.009 172 T CB 1.786 70.815 68.868 0.269 0.000 1.118 172 T HN 1.415 nan 8.240 nan 0.000 0.497 173 T N -1.752 112.902 114.554 0.166 0.000 2.883 173 T HA 0.701 5.050 4.350 -0.001 0.000 0.301 173 T C -1.165 173.645 174.700 0.183 0.000 1.158 173 T CA -0.871 61.314 62.100 0.141 0.000 1.007 173 T CB 1.659 70.607 68.868 0.133 0.000 1.186 173 T HN 0.422 nan 8.240 nan 0.000 0.499 174 S N 1.343 117.136 115.700 0.156 0.000 2.539 174 S HA 0.516 4.985 4.470 -0.001 0.000 0.235 174 S C -0.446 174.118 174.600 -0.060 0.000 1.326 174 S CA -0.718 57.520 58.200 0.063 0.000 1.183 174 S CB 0.790 64.160 63.200 0.284 0.000 1.073 174 S HN 0.773 nan 8.310 nan 0.000 0.480 175 V N 3.667 123.524 119.914 -0.094 0.000 2.439 175 V HA 0.362 4.482 4.120 -0.001 0.000 0.282 175 V C -0.036 175.995 176.094 -0.104 0.000 1.039 175 V CA -0.816 61.454 62.300 -0.050 0.000 0.913 175 V CB 1.295 33.149 31.823 0.051 0.000 0.983 175 V HN 0.721 nan 8.190 nan 0.000 0.460 176 L N 6.165 127.338 121.223 -0.084 0.000 2.278 176 L HA 0.326 4.665 4.340 -0.001 0.000 0.287 176 L C 0.690 177.555 176.870 -0.008 0.000 1.072 176 L CA 0.757 55.559 54.840 -0.063 0.000 0.819 176 L CB 1.221 43.236 42.059 -0.073 0.000 1.176 176 L HN 0.487 nan 8.230 nan 0.000 0.435 177 V N 4.602 124.525 119.914 0.015 0.000 2.341 177 V HA 0.510 4.630 4.120 -0.001 0.000 0.240 177 V C 1.144 177.280 176.094 0.070 0.000 1.035 177 V CA 1.139 63.457 62.300 0.030 0.000 1.033 177 V CB -0.472 31.359 31.823 0.014 0.000 0.678 177 V HN 0.956 nan 8.190 nan 0.000 0.464 178 G N -1.749 107.128 108.800 0.129 0.000 2.340 178 G HA2 0.415 4.375 3.960 -0.001 0.000 0.299 178 G HA3 0.415 4.375 3.960 -0.001 0.000 0.299 178 G C -1.290 173.748 174.900 0.229 0.000 1.291 178 G CA -0.813 44.391 45.100 0.173 0.000 0.841 178 G HN 0.108 nan 8.290 nan 0.000 0.500 179 L N 0.000 121.279 121.223 0.093 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 179 L CA 0.000 54.748 54.840 -0.154 0.000 0.813 179 L CB 0.000 41.950 42.059 -0.181 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502