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 2agl_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 0.000 174.713 174.600 0.189 0.000 1.055 61 S CA 0.000 58.200 58.200 0.000 0.000 1.107 61 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 62 L N 1.509 122.774 121.223 0.070 0.000 2.607 62 L HA 0.344 4.684 4.340 -0.000 0.000 0.228 62 L C -0.316 176.583 176.870 0.047 0.000 1.123 62 L CA 0.153 55.024 54.840 0.051 0.000 0.890 62 L CB 0.155 42.181 42.059 -0.055 0.000 1.103 62 L HN 0.246 nan 8.230 nan 0.000 0.468 63 N N 0.712 119.448 118.700 0.060 0.000 2.762 63 N HA 0.192 4.932 4.740 -0.000 0.000 0.252 63 N C -1.996 173.540 175.510 0.043 0.000 1.269 63 N CA -0.953 52.118 53.050 0.034 0.000 0.799 63 N CB 1.466 39.961 38.487 0.012 0.000 1.173 63 N HN -0.114 nan 8.380 nan 0.000 0.516 64 P HA -0.110 nan 4.420 nan 0.000 0.219 64 P C 0.540 177.821 177.300 -0.033 0.000 1.146 64 P CA 1.176 64.286 63.100 0.017 0.000 0.808 64 P CB 0.541 32.245 31.700 0.006 0.000 0.779 65 D N -0.557 119.832 120.400 -0.018 0.000 2.264 65 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 65 D C 1.776 178.062 176.300 -0.023 0.000 0.966 65 D CA 0.811 54.797 54.000 -0.024 0.000 0.864 65 D CB -0.422 40.369 40.800 -0.015 0.000 0.933 65 D HN 0.273 nan 8.370 nan 0.000 0.499 66 L N -0.392 120.821 121.223 -0.017 0.000 2.567 66 L HA 0.289 4.629 4.340 -0.000 0.000 0.225 66 L C 1.129 177.986 176.870 -0.022 0.000 1.119 66 L CA -0.290 54.540 54.840 -0.016 0.000 0.871 66 L CB -0.025 42.028 42.059 -0.010 0.000 1.036 66 L HN -0.123 nan 8.230 nan 0.000 0.459 67 A N 0.098 122.899 122.820 -0.031 0.000 2.242 67 A HA 0.305 4.624 4.320 -0.000 0.000 0.304 67 A C -0.043 177.506 177.584 -0.059 0.000 1.100 67 A CA -0.463 51.548 52.037 -0.042 0.000 0.860 67 A CB 0.204 19.175 19.000 -0.048 0.000 1.168 67 A HN 0.195 nan 8.150 nan 0.000 0.503 68 N N -0.057 118.609 118.700 -0.057 0.000 2.452 68 N HA 0.346 5.086 4.740 -0.000 0.000 0.266 68 N C 1.232 176.690 175.510 -0.087 0.000 1.209 68 N CA 1.028 54.046 53.050 -0.053 0.000 0.929 68 N CB 0.884 39.353 38.487 -0.029 0.000 1.063 68 N HN 0.693 nan 8.380 nan 0.000 0.472 69 E N 2.569 122.727 120.200 -0.070 0.000 2.097 69 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 69 E C 1.704 178.256 176.600 -0.080 0.000 1.000 69 E CA 2.335 58.688 56.400 -0.078 0.000 0.804 69 E CB -1.825 27.845 29.700 -0.049 0.000 0.740 69 E HN 0.858 nan 8.360 nan 0.000 0.454 70 D N -0.045 120.324 120.400 -0.052 0.000 2.218 70 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 70 D C 1.950 178.226 176.300 -0.039 0.000 0.976 70 D CA 1.419 55.400 54.000 -0.032 0.000 0.853 70 D CB -0.425 40.370 40.800 -0.010 0.000 0.939 70 D HN 0.706 nan 8.370 nan 0.000 0.481 71 E N -0.165 119.992 120.200 -0.072 0.000 2.046 71 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 71 E C 2.427 178.856 176.600 -0.285 0.000 0.982 71 E CA 1.682 58.033 56.400 -0.081 0.000 0.800 71 E CB 0.075 29.750 29.700 -0.042 0.000 0.756 71 E HN 0.518 nan 8.360 nan 0.000 0.449 72 V N -0.348 119.265 119.914 -0.502 0.000 2.809 72 V HA -0.041 4.079 4.120 -0.000 0.000 0.256 72 V C 1.052 177.036 176.094 -0.184 0.000 1.080 72 V CA 1.474 63.298 62.300 -0.793 0.000 1.102 72 V CB -0.411 31.023 31.823 -0.647 0.000 0.705 72 V HN 0.137 nan 8.190 nan 0.000 0.475 73 N N 1.231 119.879 118.700 -0.087 0.000 2.362 73 N HA 0.168 4.908 4.740 -0.000 0.000 0.204 73 N C 0.440 175.979 175.510 0.048 0.000 1.166 73 N CA 0.674 53.725 53.050 0.002 0.000 0.831 73 N CB 0.325 38.802 38.487 -0.017 0.000 1.008 73 N HN 0.606 nan 8.380 nan 0.000 0.472 74 S N -0.851 114.908 115.700 0.098 0.000 2.509 74 S HA 0.208 4.678 4.470 -0.000 0.000 0.297 74 S C 1.350 176.086 174.600 0.227 0.000 1.118 74 S CA -0.683 57.596 58.200 0.132 0.000 1.074 74 S CB 0.790 64.065 63.200 0.126 0.000 1.038 74 S HN 0.294 nan 8.310 nan 0.000 0.498 75 c N 2.529 121.222 118.600 0.155 0.000 2.419 75 c HA -0.005 4.565 4.570 -0.000 0.000 0.283 75 c C 1.706 175.917 174.090 0.202 0.000 1.373 75 c CA 0.364 56.786 56.329 0.156 0.000 1.781 75 c CB -1.131 41.426 42.510 0.078 0.000 1.886 75 c HN 0.808 nan 8.230 nan 0.000 0.520 76 D N -1.252 119.265 120.400 0.194 0.000 2.349 76 D HA 0.010 4.649 4.640 -0.000 0.000 0.215 76 D C 0.540 176.980 176.300 0.234 0.000 1.016 76 D CA 0.025 54.134 54.000 0.182 0.000 0.870 76 D CB -0.260 40.629 40.800 0.147 0.000 0.917 76 D HN 0.635 nan 8.370 nan 0.000 0.524 77 Y N 2.335 122.701 120.300 0.110 0.000 2.712 77 Y HA -0.166 4.384 4.550 -0.000 0.000 0.333 77 Y C 1.843 177.706 175.900 -0.061 0.000 1.225 77 Y CA -0.715 57.389 58.100 0.007 0.000 1.499 77 Y CB 0.616 38.976 38.460 -0.167 0.000 1.288 77 Y HN 0.090 nan 8.280 nan 0.000 0.575 78 W N 6.669 127.701 121.300 -0.447 0.000 2.342 78 W HA -0.235 4.426 4.660 0.000 0.000 0.297 78 W C 1.213 177.561 176.519 -0.285 0.000 1.213 78 W CA 1.510 58.672 57.345 -0.304 0.000 1.251 78 W CB -0.566 28.721 29.460 -0.288 0.000 1.136 78 W HN 0.680 nan 8.180 nan 0.000 0.526 79 R N 0.021 119.591 120.500 -1.549 0.000 2.313 79 R HA -0.011 4.329 4.340 -0.000 0.000 0.199 79 R C 0.848 176.930 176.300 -0.363 0.000 0.958 79 R CA 0.899 56.260 56.100 -1.232 0.000 1.047 79 R CB -0.984 28.303 30.300 -1.689 0.000 0.955 79 R HN 0.076 nan 8.270 nan 0.000 0.481 80 H N 0.633 119.628 119.070 -0.125 0.000 2.610 80 H HA 0.097 4.653 4.556 0.000 0.000 0.302 80 H C 1.293 176.674 175.328 0.089 0.000 1.063 80 H CA -0.760 55.338 56.048 0.082 0.000 1.159 80 H CB 0.034 29.855 29.762 0.098 0.000 1.427 80 H HN 0.460 nan 8.280 nan 0.000 0.553 81 c N -1.102 117.622 118.600 0.208 0.000 2.456 81 c HA 0.431 5.001 4.570 -0.000 0.000 0.279 81 c C 1.783 175.890 174.090 0.027 0.000 1.427 81 c CA 0.347 56.757 56.329 0.134 0.000 1.778 81 c CB -0.750 41.856 42.510 0.160 0.000 1.842 81 c HN 0.476 nan 8.230 nan 0.000 0.531 82 A N 0.284 123.033 122.820 -0.118 0.000 2.674 82 A HA 0.604 4.923 4.320 -0.000 0.000 0.286 82 A C -0.085 177.088 177.584 -0.685 0.000 0.980 82 A CA -0.064 51.707 52.037 -0.443 0.000 1.028 82 A CB -0.109 18.581 19.000 -0.517 0.000 1.199 82 A HN 0.317 nan 8.150 nan 0.000 0.499 83 V N 1.363 121.070 119.914 -0.345 0.000 2.461 83 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 83 V C -0.485 175.487 176.094 -0.204 0.000 1.047 83 V CA -0.154 62.004 62.300 -0.237 0.000 0.955 83 V CB 1.352 33.128 31.823 -0.079 0.000 0.988 83 V HN 0.517 nan 8.190 nan 0.000 0.471 84 D N 3.731 123.996 120.400 -0.224 0.000 2.446 84 D HA 0.647 5.286 4.640 -0.000 0.000 0.251 84 D C 0.089 176.224 176.300 -0.276 0.000 1.137 84 D CA 0.624 54.478 54.000 -0.244 0.000 0.890 84 D CB 0.920 41.554 40.800 -0.275 0.000 1.071 84 D HN 0.838 nan 8.370 nan 0.000 0.528 85 G N 1.497 110.131 108.800 -0.277 0.000 2.352 85 G HA2 0.160 4.120 3.960 -0.000 0.000 0.283 85 G HA3 0.160 4.120 3.960 -0.000 0.000 0.283 85 G C -1.420 173.302 174.900 -0.297 0.000 1.308 85 G CA -1.034 43.883 45.100 -0.304 0.000 0.892 85 G HN 0.192 nan 8.290 nan 0.000 0.504 86 F N 0.843 120.899 119.950 0.177 0.000 2.404 86 F HA 0.560 5.087 4.527 0.000 0.000 0.345 86 F C 1.088 176.852 175.800 -0.060 0.000 1.110 86 F CA -0.775 57.225 58.000 -0.001 0.000 1.130 86 F CB 1.363 40.309 39.000 -0.090 0.000 1.129 86 F HN 0.163 nan 8.300 nan 0.000 0.500 87 L N 3.396 124.657 121.223 0.063 0.000 2.477 87 L HA -0.006 4.334 4.340 -0.000 0.000 0.272 87 L C 0.865 177.721 176.870 -0.023 0.000 1.157 87 L CA -0.427 54.381 54.840 -0.052 0.000 0.889 87 L CB 0.451 42.427 42.059 -0.138 0.000 1.158 87 L HN 0.942 nan 8.230 nan 0.000 0.473 88 c N 0.497 119.086 118.600 -0.019 0.000 2.410 88 c HA -0.158 4.412 4.570 -0.000 0.000 0.281 88 c C 2.779 176.860 174.090 -0.015 0.000 1.318 88 c CA 1.184 57.500 56.329 -0.022 0.000 1.776 88 c CB -0.986 41.532 42.510 0.012 0.000 1.942 88 c HN 1.034 nan 8.230 nan 0.000 0.508 89 S N -1.061 114.634 115.700 -0.007 0.000 2.507 89 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 89 S C 1.184 175.772 174.600 -0.019 0.000 0.988 89 S CA 1.387 59.582 58.200 -0.007 0.000 0.944 89 S CB -0.722 62.479 63.200 0.002 0.000 0.762 89 S HN 0.710 nan 8.310 nan 0.000 0.526 90 c N 0.315 118.900 118.600 -0.026 0.000 2.791 90 c HA 0.423 4.993 4.570 -0.000 0.000 0.270 90 c C 1.459 175.520 174.090 -0.048 0.000 1.257 90 c CA -0.686 55.624 56.329 -0.031 0.000 1.699 90 c CB -1.672 40.823 42.510 -0.024 0.000 1.904 90 c HN 0.687 nan 8.230 nan 0.000 0.603 91 c N 0.558 119.127 118.600 -0.052 0.000 3.115 91 c HA 0.496 5.066 4.570 -0.000 0.000 0.277 91 c C 1.834 175.923 174.090 -0.002 0.000 1.460 91 c CA 0.444 56.732 56.329 -0.068 0.000 1.789 91 c CB -1.307 41.104 42.510 -0.165 0.000 2.674 91 c HN 0.771 nan 8.230 nan 0.000 0.582 92 G N 0.713 109.511 108.800 -0.004 0.000 2.175 92 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.244 92 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.244 92 G C 0.345 175.251 174.900 0.011 0.000 0.982 92 G CA 0.169 45.273 45.100 0.006 0.000 0.641 92 G HN 0.785 nan 8.290 nan 0.000 0.527 93 G N -1.096 107.711 108.800 0.012 0.000 2.990 93 G HA2 0.927 4.887 3.960 -0.000 0.000 0.208 93 G HA3 0.927 4.887 3.960 -0.000 0.000 0.208 93 G C 0.175 175.077 174.900 0.003 0.000 1.334 93 G CA 0.902 46.010 45.100 0.012 0.000 1.024 93 G HN 1.416 nan 8.290 nan 0.000 0.574 94 T N -4.995 109.562 114.554 0.007 0.000 2.742 94 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 94 T C 1.217 175.929 174.700 0.020 0.000 1.025 94 T CA 0.441 62.543 62.100 0.004 0.000 1.020 94 T CB 1.046 69.912 68.868 -0.003 0.000 1.317 94 T HN 0.228 nan 8.240 nan 0.000 0.538 95 T N 1.419 115.989 114.554 0.027 0.000 2.778 95 T HA -0.044 4.305 4.350 -0.000 0.000 0.269 95 T C 1.541 176.267 174.700 0.043 0.000 1.050 95 T CA 2.136 64.272 62.100 0.060 0.000 1.137 95 T CB -0.677 68.228 68.868 0.061 0.000 0.860 95 T HN 0.972 nan 8.240 nan 0.000 0.468 96 T N -0.286 114.278 114.554 0.017 0.000 3.288 96 T HA 0.334 4.683 4.350 -0.000 0.000 0.293 96 T C 0.143 174.839 174.700 -0.006 0.000 1.008 96 T CA -0.440 61.661 62.100 0.001 0.000 0.929 96 T CB 0.143 69.003 68.868 -0.013 0.000 1.152 96 T HN 0.381 nan 8.240 nan 0.000 0.517 97 T N -0.824 113.733 114.554 0.005 0.000 2.971 97 T HA 0.552 4.902 4.350 -0.000 0.000 0.304 97 T C -0.202 174.509 174.700 0.017 0.000 1.038 97 T CA -0.667 61.434 62.100 0.003 0.000 1.007 97 T CB 0.674 69.541 68.868 -0.002 0.000 1.055 97 T HN 0.221 nan 8.240 nan 0.000 0.451 98 c N 4.382 122.994 118.600 0.020 0.000 2.644 98 c HA 0.443 5.013 4.570 -0.000 0.000 0.417 98 c C -1.736 172.376 174.090 0.037 0.000 1.304 98 c CA -0.555 55.798 56.329 0.041 0.000 2.035 98 c CB -0.288 42.245 42.510 0.039 0.000 2.673 98 c HN 0.713 nan 8.230 nan 0.000 0.602 99 P HA 0.100 nan 4.420 nan 0.000 0.267 99 P C -2.475 174.830 177.300 0.007 0.000 1.201 99 P CA -0.529 62.605 63.100 0.056 0.000 0.775 99 P CB -0.321 31.471 31.700 0.154 0.000 0.854 100 P HA 0.000 nan 4.420 nan 0.000 0.261 100 P C 0.945 178.206 177.300 -0.065 0.000 1.173 100 P CA 1.594 64.675 63.100 -0.030 0.000 0.760 100 P CB -0.088 31.596 31.700 -0.026 0.000 0.783 101 G N 1.799 110.563 108.800 -0.060 0.000 2.148 101 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 101 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 101 G C 0.160 174.994 174.900 -0.111 0.000 0.981 101 G CA 0.282 45.334 45.100 -0.079 0.000 0.670 101 G HN 0.826 nan 8.290 nan 0.000 0.528 102 S N -0.838 114.801 115.700 -0.101 0.000 2.532 102 S HA 0.822 5.292 4.470 -0.000 0.000 0.301 102 S C -0.389 174.202 174.600 -0.014 0.000 1.083 102 S CA 0.086 58.234 58.200 -0.087 0.000 1.025 102 S CB 2.630 65.762 63.200 -0.113 0.000 1.056 102 S HN 0.556 nan 8.310 nan 0.000 0.494 103 T N 3.954 118.515 114.554 0.012 0.000 2.797 103 T HA 0.576 4.925 4.350 -0.000 0.000 0.279 103 T C -2.824 171.914 174.700 0.062 0.000 0.991 103 T CA -1.363 60.756 62.100 0.030 0.000 0.979 103 T CB 1.394 70.282 68.868 0.033 0.000 0.943 103 T HN 0.481 nan 8.240 nan 0.000 0.444 104 P HA 0.146 nan 4.420 nan 0.000 0.269 104 P C -0.173 177.203 177.300 0.127 0.000 1.209 104 P CA -0.471 62.675 63.100 0.077 0.000 0.776 104 P CB 0.299 32.002 31.700 0.005 0.000 0.876 105 S N 2.808 118.635 115.700 0.212 0.000 2.548 105 S HA 0.261 4.730 4.470 -0.000 0.000 0.277 105 S C -1.583 173.203 174.600 0.311 0.000 1.315 105 S CA -0.928 57.433 58.200 0.268 0.000 1.050 105 S CB 0.334 63.733 63.200 0.332 0.000 0.918 105 S HN 0.365 nan 8.310 nan 0.000 0.497 106 P HA 0.167 nan 4.420 nan 0.000 0.236 106 P C 0.384 177.835 177.300 0.251 0.000 1.177 106 P CA 0.316 63.544 63.100 0.214 0.000 0.773 106 P CB -0.270 31.519 31.700 0.149 0.000 0.878 107 I N -3.088 117.636 120.570 0.257 0.000 2.957 107 I HA 0.764 4.934 4.170 -0.000 0.000 0.310 107 I C -0.348 175.719 176.117 -0.083 0.000 1.063 107 I CA -1.201 60.193 61.300 0.157 0.000 1.033 107 I CB 2.406 40.640 38.000 0.390 0.000 1.230 107 I HN -0.191 nan 8.210 nan 0.000 0.447 111 G N 0.575 109.470 108.800 0.158 0.000 2.346 111 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 111 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 111 G C -0.999 173.994 174.900 0.155 0.000 1.294 111 G CA -0.113 45.085 45.100 0.163 0.000 0.962 111 G HN 1.517 nan 8.290 nan 0.000 0.508 112 T N -2.708 111.939 114.554 0.155 0.000 2.887 112 T HA 0.698 5.048 4.350 -0.000 0.000 0.288 112 T C -0.341 174.487 174.700 0.213 0.000 1.021 112 T CA -0.441 61.760 62.100 0.168 0.000 1.000 112 T CB 1.655 70.597 68.868 0.125 0.000 1.034 112 T HN 1.295 nan 8.240 nan 0.000 0.467 113 c N 2.052 120.823 118.600 0.284 0.000 2.563 113 c HA 0.661 5.230 4.570 -0.000 0.000 0.314 113 c C -0.211 174.146 174.090 0.446 0.000 1.199 113 c CA -0.811 55.737 56.329 0.365 0.000 1.564 113 c CB 0.445 43.184 42.510 0.382 0.000 2.173 113 c HN 1.138 nan 8.230 nan 0.000 0.485 114 H N 2.293 121.513 119.070 0.250 0.000 2.620 114 H HA 0.350 4.906 4.556 -0.000 0.000 0.313 114 H C 0.029 175.342 175.328 -0.025 0.000 1.075 114 H CA 0.444 56.545 56.048 0.089 0.000 1.397 114 H CB 0.545 30.321 29.762 0.022 0.000 1.446 114 H HN 0.648 nan 8.280 nan 0.000 0.493 115 N N 6.665 124.827 118.700 -0.897 0.000 2.462 115 N HA 0.141 4.881 4.740 -0.000 0.000 0.242 115 N C -2.078 172.784 175.510 -1.079 0.000 1.010 115 N CA -2.459 49.752 53.050 -1.397 0.000 0.939 115 N CB 1.343 38.746 38.487 -1.806 0.000 1.127 115 N HN 0.458 nan 8.380 nan 0.000 0.509 116 P HA -0.062 nan 4.420 nan 0.000 0.229 116 P C 0.633 177.656 177.300 -0.461 0.000 1.160 116 P CA 1.019 63.823 63.100 -0.493 0.000 0.777 116 P CB 0.270 31.762 31.700 -0.346 0.000 0.814 117 H N 0.976 119.853 119.070 -0.323 0.000 2.395 117 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 117 H C 1.205 176.422 175.328 -0.185 0.000 1.070 117 H CA 1.864 57.789 56.048 -0.205 0.000 1.356 117 H CB -0.310 29.337 29.762 -0.191 0.000 1.401 117 H HN 0.349 nan 8.280 nan 0.000 0.524 118 D N -1.689 118.619 120.400 -0.153 0.000 2.469 118 D HA 0.107 4.747 4.640 -0.000 0.000 0.213 118 D C 1.561 177.782 176.300 -0.132 0.000 1.135 118 D CA 0.549 54.485 54.000 -0.107 0.000 0.834 118 D CB 0.270 41.030 40.800 -0.066 0.000 1.009 118 D HN 0.350 nan 8.370 nan 0.000 0.507 119 G N 0.410 109.073 108.800 -0.227 0.000 2.184 119 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 119 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 119 G C 0.125 174.957 174.900 -0.114 0.000 0.975 119 G CA 0.531 45.550 45.100 -0.136 0.000 0.642 119 G HN 0.516 nan 8.290 nan 0.000 0.536 120 K N 0.295 120.543 120.400 -0.253 0.000 2.238 120 K HA 0.598 4.917 4.320 -0.000 0.000 0.239 120 K C -1.056 175.359 176.600 -0.308 0.000 0.987 120 K CA -0.981 55.157 56.287 -0.248 0.000 0.857 120 K CB 1.247 33.547 32.500 -0.333 0.000 1.154 120 K HN 0.043 nan 8.250 nan 0.000 0.439 121 D N 0.926 121.156 120.400 -0.284 0.000 2.192 121 D HA 0.293 4.933 4.640 -0.000 0.000 0.246 121 D C -0.976 175.134 176.300 -0.317 0.000 1.042 121 D CA -0.131 53.799 54.000 -0.117 0.000 0.847 121 D CB 1.038 41.847 40.800 0.015 0.000 1.186 121 D HN 0.293 nan 8.370 nan 0.000 0.461 122 Y N 0.246 120.617 120.300 0.119 0.000 2.462 122 Y HA 0.367 4.917 4.550 -0.000 0.000 0.346 122 Y C 0.193 176.163 175.900 0.117 0.000 0.976 122 Y CA -0.970 57.213 58.100 0.139 0.000 1.044 122 Y CB 1.622 40.242 38.460 0.266 0.000 1.230 122 Y HN 0.096 nan 8.280 nan 0.000 0.455 123 L N 4.742 126.085 121.223 0.199 0.000 2.319 123 L HA 0.287 4.626 4.340 -0.000 0.000 0.280 123 L C -0.807 176.090 176.870 0.044 0.000 1.099 123 L CA -0.157 54.743 54.840 0.100 0.000 0.828 123 L CB 0.216 42.307 42.059 0.053 0.000 1.150 123 L HN 0.409 nan 8.230 nan 0.000 0.442 124 I N 2.586 123.110 120.570 -0.076 0.000 2.433 124 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 124 I C 0.101 175.897 176.117 -0.534 0.000 1.001 124 I CA -0.220 60.880 61.300 -0.333 0.000 1.119 124 I CB 1.647 39.333 38.000 -0.524 0.000 1.289 124 I HN 0.427 nan 8.210 nan 0.000 0.438 125 S N 5.669 121.113 115.700 -0.427 0.000 2.442 125 S HA 0.491 4.961 4.470 -0.000 0.000 0.297 125 S C -0.730 173.631 174.600 -0.398 0.000 1.131 125 S CA -0.301 57.687 58.200 -0.353 0.000 1.092 125 S CB 0.256 63.394 63.200 -0.104 0.000 0.998 125 S HN 0.351 nan 8.310 nan 0.000 0.478 126 Y N 4.719 124.909 120.300 -0.184 0.000 2.827 126 Y HA 0.283 4.833 4.550 -0.000 0.000 0.373 126 Y C 1.059 176.891 175.900 -0.113 0.000 1.198 126 Y CA -0.746 57.292 58.100 -0.102 0.000 1.589 126 Y CB -0.109 38.288 38.460 -0.105 0.000 1.682 126 Y HN 0.613 nan 8.280 nan 0.000 0.506 127 H N 0.782 119.892 119.070 0.068 0.000 2.790 127 H HA 0.050 4.606 4.556 -0.001 0.000 0.358 127 H C -0.340 175.093 175.328 0.174 0.000 1.103 127 H CA 0.251 56.357 56.048 0.098 0.000 1.426 127 H CB 0.976 30.773 29.762 0.057 0.000 1.424 127 H HN 0.434 nan 8.280 nan 0.000 0.599 128 D N 1.054 121.663 120.400 0.349 0.000 2.332 128 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 128 D C -0.158 176.294 176.300 0.253 0.000 1.050 128 D CA -0.223 53.990 54.000 0.354 0.000 0.970 128 D CB 1.290 42.382 40.800 0.487 0.000 1.141 128 D HN 0.395 nan 8.370 nan 0.000 0.485 129 c N 0.949 119.653 118.600 0.174 0.000 2.382 129 c HA 0.683 5.252 4.570 -0.000 0.000 0.327 129 c C 0.137 174.292 174.090 0.109 0.000 1.250 129 c CA -0.610 55.794 56.329 0.125 0.000 1.707 129 c CB 0.220 42.798 42.510 0.114 0.000 2.272 129 c HN 0.561 nan 8.230 nan 0.000 0.506 130 c N 0.677 119.337 118.600 0.100 0.000 3.080 130 c HA 0.888 5.458 4.570 -0.000 0.000 0.307 130 c C 1.029 175.141 174.090 0.037 0.000 1.311 130 c CA 0.381 56.769 56.329 0.099 0.000 1.533 130 c CB 0.909 43.499 42.510 0.135 0.000 1.970 130 c HN 1.298 nan 8.230 nan 0.000 0.467 131 G N 1.320 110.142 108.800 0.036 0.000 2.143 131 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.249 131 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.249 131 G C -0.411 174.455 174.900 -0.057 0.000 0.981 131 G CA 0.337 45.437 45.100 -0.000 0.000 0.665 131 G HN 0.746 nan 8.290 nan 0.000 0.528 132 K N 0.345 120.691 120.400 -0.090 0.000 2.477 132 K HA 0.568 4.888 4.320 -0.000 0.000 0.255 132 K C 0.648 177.241 176.600 -0.012 0.000 0.952 132 K CA -0.240 55.949 56.287 -0.162 0.000 0.826 132 K CB 1.767 33.950 32.500 -0.528 0.000 1.331 132 K HN 0.257 nan 8.250 nan 0.000 0.437 133 T N -0.969 113.597 114.554 0.019 0.000 2.748 133 T HA 0.277 4.627 4.350 -0.000 0.000 0.304 133 T C 0.569 175.351 174.700 0.138 0.000 1.041 133 T CA -0.843 61.304 62.100 0.078 0.000 1.033 133 T CB 0.661 69.553 68.868 0.040 0.000 0.995 133 T HN 0.603 nan 8.240 nan 0.000 0.536 134 A N 0.246 123.117 122.820 0.084 0.000 2.566 134 A HA 0.163 4.483 4.320 -0.000 0.000 0.245 134 A C 1.866 179.271 177.584 -0.297 0.000 1.056 134 A CA -0.101 51.931 52.037 -0.008 0.000 0.757 134 A CB -0.858 18.217 19.000 0.125 0.000 0.979 134 A HN 1.182 nan 8.150 nan 0.000 0.508 135 c N 2.552 120.779 118.600 -0.621 0.000 2.429 135 c HA 0.203 4.772 4.570 -0.000 0.000 0.277 135 c C 2.225 175.847 174.090 -0.779 0.000 1.262 135 c CA 1.657 57.577 56.329 -0.682 0.000 1.733 135 c CB -1.572 40.452 42.510 -0.810 0.000 2.010 135 c HN 2.184 nan 8.230 nan 0.000 0.483 136 G N 0.305 108.144 108.800 -1.601 0.000 2.179 136 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 136 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 136 G C 0.098 174.680 174.900 -0.530 0.000 0.977 136 G CA 0.523 44.956 45.100 -1.111 0.000 0.641 136 G HN 0.712 nan 8.290 nan 0.000 0.533 137 R N -1.499 118.748 120.500 -0.422 0.000 2.589 137 R HA 0.626 4.966 4.340 -0.000 0.000 0.293 137 R C 0.885 177.241 176.300 0.094 0.000 0.963 137 R CA -0.058 55.986 56.100 -0.094 0.000 0.905 137 R CB 1.281 31.515 30.300 -0.111 0.000 1.144 137 R HN 0.647 nan 8.270 nan 0.000 0.459 138 c N 1.951 120.612 118.600 0.101 0.000 4.056 138 c HA -0.139 4.431 4.570 -0.000 0.000 0.302 138 c C 0.537 174.725 174.090 0.162 0.000 1.356 138 c CA 0.417 56.806 56.329 0.101 0.000 2.074 138 c CB -2.341 40.196 42.510 0.045 0.000 1.328 138 c HN 0.792 nan 8.230 nan 0.000 0.684 139 Q N -0.107 119.825 119.800 0.220 0.000 2.297 139 Q HA 0.449 4.788 4.340 -0.000 0.000 0.267 139 Q C 0.017 176.013 176.000 -0.008 0.000 1.006 139 Q CA 0.298 56.160 55.803 0.097 0.000 0.896 139 Q CB 0.509 29.309 28.738 0.103 0.000 1.186 139 Q HN 0.808 nan 8.270 nan 0.000 0.392 140 c N 3.497 122.049 118.600 -0.080 0.000 2.614 140 c HA 0.508 5.078 4.570 -0.000 0.000 0.320 140 c C 0.070 174.094 174.090 -0.111 0.000 1.200 140 c CA -0.785 55.502 56.329 -0.070 0.000 1.700 140 c CB 1.487 43.959 42.510 -0.064 0.000 2.275 140 c HN 0.975 nan 8.230 nan 0.000 0.492 141 N N 0.537 119.187 118.700 -0.083 0.000 2.651 141 N HA 0.205 4.945 4.740 -0.000 0.000 0.277 141 N C -0.818 174.645 175.510 -0.078 0.000 1.787 141 N CA 0.046 53.035 53.050 -0.102 0.000 0.818 141 N CB 0.529 38.959 38.487 -0.095 0.000 1.316 141 N HN 0.733 nan 8.380 nan 0.000 0.503 142 T N 0.269 114.778 114.554 -0.074 0.000 2.922 142 T HA 0.334 4.684 4.350 -0.000 0.000 0.285 142 T C 0.554 175.204 174.700 -0.084 0.000 1.005 142 T CA -0.304 61.767 62.100 -0.048 0.000 1.061 142 T CB 1.593 70.460 68.868 -0.002 0.000 1.007 142 T HN 0.131 nan 8.240 nan 0.000 0.502 143 Q N 0.527 120.295 119.800 -0.053 0.000 2.055 143 Q HA 0.147 4.487 4.340 -0.000 0.000 0.226 143 Q C -0.186 175.797 176.000 -0.029 0.000 0.805 143 Q CA -0.120 55.648 55.803 -0.060 0.000 1.072 143 Q CB 0.642 29.351 28.738 -0.047 0.000 1.219 143 Q HN 0.610 nan 8.270 nan 0.000 0.451 144 T N 1.715 116.265 114.554 -0.007 0.000 2.829 144 T HA 0.098 4.448 4.350 -0.000 0.000 0.293 144 T C 0.791 175.507 174.700 0.027 0.000 0.970 144 T CA 0.307 62.421 62.100 0.024 0.000 1.168 144 T CB 0.219 69.123 68.868 0.060 0.000 0.911 144 T HN 0.343 nan 8.240 nan 0.000 0.535 145 R N 0.082 120.599 120.500 0.028 0.000 4.000 145 R HA -0.151 4.189 4.340 -0.000 0.000 0.362 145 R C 0.371 176.684 176.300 0.022 0.000 1.183 145 R CA 0.816 56.937 56.100 0.034 0.000 1.011 145 R CB -0.824 29.510 30.300 0.056 0.000 1.501 145 R HN 0.656 nan 8.270 nan 0.000 0.553 146 E N 1.668 121.866 120.200 -0.003 0.000 2.360 146 E HA 0.089 4.439 4.350 -0.000 0.000 0.269 146 E C -0.233 176.366 176.600 -0.003 0.000 1.022 146 E CA 0.407 56.797 56.400 -0.016 0.000 0.887 146 E CB 0.583 30.250 29.700 -0.054 0.000 0.990 146 E HN 0.050 nan 8.360 nan 0.000 0.426 147 R N 3.440 123.939 120.500 -0.002 0.000 2.867 147 R HA 0.516 4.855 4.340 -0.000 0.000 0.268 147 R C -2.307 173.897 176.300 -0.160 0.000 1.014 147 R CA -2.240 53.818 56.100 -0.071 0.000 0.946 147 R CB 0.813 31.069 30.300 -0.073 0.000 1.208 147 R HN 0.403 nan 8.270 nan 0.000 0.477 148 P HA 0.105 nan 4.420 nan 0.000 0.277 148 P C 0.775 177.491 177.300 -0.974 0.000 1.276 148 P CA -0.146 62.513 63.100 -0.734 0.000 0.788 148 P CB 0.352 31.628 31.700 -0.707 0.000 1.114 149 G N -0.533 107.644 108.800 -1.038 0.000 2.535 149 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 149 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 149 G C 0.841 175.690 174.900 -0.086 0.000 1.122 149 G CA 0.519 45.335 45.100 -0.473 0.000 0.769 149 G HN 0.630 nan 8.290 nan 0.000 0.549 150 Y N -0.324 119.949 120.300 -0.045 0.000 2.578 150 Y HA 0.356 4.906 4.550 -0.000 0.000 0.297 150 Y C 0.775 176.708 175.900 0.056 0.000 1.176 150 Y CA -0.530 57.573 58.100 0.005 0.000 1.315 150 Y CB -0.134 38.316 38.460 -0.017 0.000 1.031 150 Y HN 0.214 nan 8.280 nan 0.000 0.524 151 E N 0.254 120.418 120.200 -0.061 0.000 3.167 151 E HA 0.113 4.463 4.350 -0.000 0.000 0.212 151 E C -0.157 176.512 176.600 0.115 0.000 1.143 151 E CA -0.442 56.007 56.400 0.081 0.000 1.002 151 E CB -0.134 29.583 29.700 0.028 0.000 1.315 151 E HN 0.280 nan 8.360 nan 0.000 0.422 152 F N 0.366 120.311 119.950 -0.010 0.000 2.126 152 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 152 F C 1.132 176.910 175.800 -0.037 0.000 1.096 152 F CA 1.353 59.294 58.000 -0.099 0.000 1.255 152 F CB 0.097 38.944 39.000 -0.256 0.000 0.997 152 F HN 0.313 nan 8.300 nan 0.000 0.479 153 F N -0.460 119.625 119.950 0.224 0.000 2.811 153 F HA 0.085 4.612 4.527 -0.000 0.000 0.301 153 F C 1.426 177.207 175.800 -0.031 0.000 1.151 153 F CA 0.328 58.347 58.000 0.032 0.000 1.412 153 F CB -0.308 38.686 39.000 -0.009 0.000 1.113 153 F HN -0.103 nan 8.300 nan 0.000 0.579 154 L N -1.186 120.115 121.223 0.130 0.000 2.728 154 L HA 0.127 4.467 4.340 -0.000 0.000 0.238 154 L C 0.385 177.293 176.870 0.063 0.000 1.143 154 L CA 0.074 54.962 54.840 0.079 0.000 0.937 154 L CB -0.154 41.948 42.059 0.072 0.000 1.225 154 L HN 0.153 nan 8.230 nan 0.000 0.507 155 H N 1.284 120.309 119.070 -0.074 0.000 2.459 155 H HA 0.167 4.723 4.556 -0.000 0.000 0.332 155 H C -0.099 175.195 175.328 -0.056 0.000 1.094 155 H CA -0.384 55.587 56.048 -0.128 0.000 1.224 155 H CB 1.432 31.050 29.762 -0.240 0.000 1.449 155 H HN 0.144 nan 8.280 nan 0.000 0.484 156 N N 2.927 121.348 118.700 -0.465 0.000 2.238 156 N HA -0.020 4.720 4.740 -0.000 0.000 0.235 156 N C -0.798 174.382 175.510 -0.549 0.000 1.209 156 N CA -0.373 52.446 53.050 -0.385 0.000 0.879 156 N CB 0.390 38.709 38.487 -0.280 0.000 1.136 156 N HN 0.448 nan 8.380 nan 0.000 0.517 157 D N 0.494 120.336 120.400 -0.929 0.000 2.358 157 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 157 D C 0.339 176.325 176.300 -0.523 0.000 1.123 157 D CA 0.066 53.710 54.000 -0.593 0.000 0.833 157 D CB 0.895 41.484 40.800 -0.351 0.000 0.946 157 D HN 0.327 nan 8.370 nan 0.000 0.505 158 V N -1.630 117.889 119.914 -0.659 0.000 2.919 158 V HA 0.506 4.626 4.120 -0.000 0.000 0.316 158 V C -0.012 175.671 176.094 -0.685 0.000 1.077 158 V CA -1.289 60.651 62.300 -0.600 0.000 0.977 158 V CB 2.067 33.482 31.823 -0.679 0.000 1.039 158 V HN -0.223 nan 8.190 nan 0.000 0.441 159 N N 1.892 120.271 118.700 -0.535 0.000 2.402 159 N HA 0.214 4.954 4.740 -0.000 0.000 0.252 159 N C 0.018 175.298 175.510 -0.384 0.000 1.118 159 N CA -0.274 52.537 53.050 -0.399 0.000 0.945 159 N CB 0.279 38.637 38.487 -0.216 0.000 1.147 159 N HN 0.886 nan 8.380 nan 0.000 0.495 160 W N 2.198 123.452 121.300 -0.077 0.000 2.961 160 W HA 0.070 4.730 4.660 -0.000 0.000 0.240 160 W C 1.377 177.951 176.519 0.092 0.000 1.305 160 W CA -0.378 56.965 57.345 -0.003 0.000 1.465 160 W CB 0.163 29.608 29.460 -0.025 0.000 1.135 160 W HN 0.566 nan 8.180 nan 0.000 0.688 161 c N 1.031 119.783 118.600 0.254 0.000 2.576 161 c HA -0.075 4.494 4.570 -0.000 0.000 0.267 161 c C 2.675 176.854 174.090 0.148 0.000 1.364 161 c CA 0.371 56.837 56.329 0.229 0.000 1.723 161 c CB -1.829 40.831 42.510 0.249 0.000 1.778 161 c HN 0.513 nan 8.230 nan 0.000 0.572 162 M N 0.293 119.944 119.600 0.085 0.000 2.346 162 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 162 M C 1.615 177.963 176.300 0.080 0.000 1.064 162 M CA 2.334 57.657 55.300 0.038 0.000 1.083 162 M CB -0.372 32.199 32.600 -0.048 0.000 1.399 162 M HN 0.217 nan 8.290 nan 0.000 0.435 163 A N 0.395 123.294 122.820 0.131 0.000 2.470 163 A HA 0.321 4.641 4.320 -0.000 0.000 0.251 163 A C 0.221 177.877 177.584 0.119 0.000 1.245 163 A CA -0.596 51.518 52.037 0.128 0.000 0.932 163 A CB -0.263 18.837 19.000 0.166 0.000 1.037 163 A HN 0.554 nan 8.150 nan 0.000 0.522 164 N N 0.196 118.970 118.700 0.122 0.000 2.444 164 N HA 0.003 4.742 4.740 -0.000 0.000 0.255 164 N C 0.872 176.429 175.510 0.078 0.000 1.255 164 N CA 0.132 53.246 53.050 0.106 0.000 0.933 164 N CB 0.740 39.297 38.487 0.116 0.000 1.143 164 N HN 0.513 nan 8.380 nan 0.000 0.453 165 E N 0.872 121.111 120.200 0.065 0.000 2.097 165 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 165 E C 0.091 176.717 176.600 0.045 0.000 1.000 165 E CA 1.186 57.615 56.400 0.048 0.000 0.804 165 E CB 0.196 29.919 29.700 0.039 0.000 0.740 165 E HN 0.420 nan 8.360 nan 0.000 0.454 166 N N -0.497 118.233 118.700 0.049 0.000 2.399 166 N HA 0.034 4.774 4.740 -0.000 0.000 0.280 166 N C -0.317 175.234 175.510 0.069 0.000 1.008 166 N CA 0.094 53.174 53.050 0.049 0.000 0.894 166 N CB 1.748 40.255 38.487 0.034 0.000 1.273 166 N HN 0.045 nan 8.380 nan 0.000 0.486 167 S N 1.013 116.756 115.700 0.073 0.000 2.603 167 S HA 0.020 4.490 4.470 -0.000 0.000 0.220 167 S C 0.542 175.214 174.600 0.120 0.000 0.967 167 S CA -0.168 58.089 58.200 0.094 0.000 0.920 167 S CB -0.335 62.908 63.200 0.071 0.000 0.773 167 S HN 0.480 nan 8.310 nan 0.000 0.529 168 T N 3.737 118.355 114.554 0.107 0.000 2.902 168 T HA 0.192 4.542 4.350 -0.000 0.000 0.301 168 T C -0.513 174.305 174.700 0.197 0.000 1.012 168 T CA -0.065 62.114 62.100 0.132 0.000 1.151 168 T CB -0.131 68.789 68.868 0.088 0.000 0.946 168 T HN 0.378 nan 8.240 nan 0.000 0.542 169 F N 3.552 123.562 119.950 0.101 0.000 2.420 169 F HA 0.347 4.873 4.527 -0.001 0.000 0.352 169 F C 0.902 176.830 175.800 0.213 0.000 1.108 169 F CA -0.659 57.422 58.000 0.135 0.000 1.162 169 F CB 0.797 39.853 39.000 0.094 0.000 1.118 169 F HN 0.720 nan 8.300 nan 0.000 0.510 170 H N 4.951 123.616 119.070 -0.675 0.000 2.368 170 H HA 0.292 4.847 4.556 -0.001 0.000 0.311 170 H C -0.091 174.803 175.328 -0.724 0.000 1.042 170 H CA 1.173 56.901 56.048 -0.533 0.000 1.377 170 H CB 0.448 30.059 29.762 -0.251 0.000 1.473 170 H HN 0.710 nan 8.280 nan 0.000 0.593 171 c N -1.623 116.435 118.600 -0.903 0.000 3.306 171 c HA 0.718 5.288 4.570 -0.000 0.000 0.335 171 c C -0.811 173.227 174.090 -0.087 0.000 1.382 171 c CA -0.696 55.344 56.329 -0.481 0.000 1.254 171 c CB 1.385 43.709 42.510 -0.309 0.000 1.555 171 c HN 0.400 nan 8.230 nan 0.000 0.463 172 T N 1.971 116.616 114.554 0.151 0.000 2.829 172 T HA 0.786 5.136 4.350 -0.000 0.000 0.280 172 T C 0.141 174.923 174.700 0.137 0.000 0.999 172 T CA -0.069 62.172 62.100 0.236 0.000 0.983 172 T CB 1.651 70.674 68.868 0.259 0.000 0.968 172 T HN 1.172 nan 8.240 nan 0.000 0.446 173 T N -0.668 113.987 114.554 0.167 0.000 2.952 173 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 173 T C -0.389 174.409 174.700 0.164 0.000 1.024 173 T CA -0.882 61.300 62.100 0.136 0.000 1.029 173 T CB 1.321 70.258 68.868 0.116 0.000 1.094 173 T HN 0.331 nan 8.240 nan 0.000 0.515 174 S N 1.034 116.812 115.700 0.130 0.000 2.664 174 S HA 0.488 4.958 4.470 -0.000 0.000 0.262 174 S C -0.639 173.914 174.600 -0.078 0.000 1.229 174 S CA -0.740 57.480 58.200 0.033 0.000 1.151 174 S CB 0.738 64.082 63.200 0.240 0.000 1.054 174 S HN 0.698 nan 8.310 nan 0.000 0.483 175 V N 3.974 123.815 119.914 -0.121 0.000 2.370 175 V HA 0.373 4.493 4.120 -0.000 0.000 0.279 175 V C 0.137 176.157 176.094 -0.122 0.000 1.029 175 V CA -0.777 61.478 62.300 -0.075 0.000 0.870 175 V CB 1.403 33.229 31.823 0.006 0.000 0.984 175 V HN 0.800 nan 8.190 nan 0.000 0.451 176 L N 5.468 126.630 121.223 -0.103 0.000 2.369 176 L HA 0.220 4.560 4.340 -0.000 0.000 0.279 176 L C 0.874 177.739 176.870 -0.009 0.000 1.108 176 L CA 0.276 55.075 54.840 -0.070 0.000 0.852 176 L CB 1.168 43.180 42.059 -0.077 0.000 1.169 176 L HN 0.560 nan 8.230 nan 0.000 0.452 177 V N 4.713 124.639 119.914 0.019 0.000 2.374 177 V HA 0.412 4.532 4.120 -0.000 0.000 0.241 177 V C 1.083 177.222 176.094 0.076 0.000 1.034 177 V CA 1.031 63.351 62.300 0.033 0.000 1.037 177 V CB -0.191 31.641 31.823 0.016 0.000 0.682 177 V HN 0.993 nan 8.190 nan 0.000 0.463 178 G N -1.518 107.367 108.800 0.142 0.000 2.325 178 G HA2 0.347 4.306 3.960 -0.000 0.000 0.295 178 G HA3 0.347 4.306 3.960 -0.000 0.000 0.295 178 G C -1.298 173.723 174.900 0.202 0.000 1.274 178 G CA -0.791 44.418 45.100 0.182 0.000 0.857 178 G HN 0.096 nan 8.290 nan 0.000 0.499 179 L N 0.000 121.254 121.223 0.052 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 179 L CB 0.000 41.949 42.059 -0.184 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502