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 1e50_1_A DATA FIRST_RESID 59 DATA SEQUENCE PGELVRTDSP NFLCSVLPTH WRCNKTLPIA FKVVALGDVP DGTLVTVMAG DATA SEQUENCE NDENYSAELR NATAAMKNQV ARFNDLRFVG RSGRGKSFTL TITVFTNPPQ DATA SEQUENCE VATYHRAIKI TVDGP 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 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P C 0.000 177.289 177.300 -0.018 0.000 1.155 59 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 59 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 60 G N 1.493 110.288 108.800 -0.009 0.000 2.575 60 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.267 60 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.267 60 G C -0.140 174.757 174.900 -0.006 0.000 1.264 60 G CA 0.237 45.334 45.100 -0.004 0.000 0.935 60 G HN 0.688 nan 8.290 nan 0.000 0.568 61 E N -0.127 120.073 120.200 0.001 0.000 2.289 61 E HA 0.570 4.920 4.350 -0.001 0.000 0.278 61 E C 0.286 176.885 176.600 -0.002 0.000 1.032 61 E CA -0.391 56.011 56.400 0.004 0.000 0.854 61 E CB 0.277 29.986 29.700 0.015 0.000 1.046 61 E HN 0.587 nan 8.360 nan 0.000 0.409 62 L N 3.991 125.208 121.223 -0.011 0.000 2.333 62 L HA 0.690 5.030 4.340 -0.001 0.000 0.263 62 L C -0.661 176.190 176.870 -0.032 0.000 1.014 62 L CA -1.353 53.470 54.840 -0.028 0.000 0.820 62 L CB 1.839 43.873 42.059 -0.040 0.000 1.352 62 L HN 0.492 nan 8.230 nan 0.000 0.421 63 V N -1.819 118.053 119.914 -0.070 0.000 3.102 63 V HA 0.650 4.769 4.120 -0.001 0.000 0.312 63 V C -0.523 175.486 176.094 -0.142 0.000 1.135 63 V CA -1.125 61.115 62.300 -0.099 0.000 1.022 63 V CB 1.941 33.680 31.823 -0.140 0.000 1.056 63 V HN 0.707 nan 8.190 nan 0.000 0.436 64 R N 0.899 121.325 120.500 -0.123 0.000 2.560 64 R HA 0.612 4.951 4.340 -0.001 0.000 0.270 64 R C 0.263 176.462 176.300 -0.168 0.000 1.074 64 R CA 0.115 56.156 56.100 -0.099 0.000 1.140 64 R CB 1.309 31.581 30.300 -0.047 0.000 1.073 64 R HN 1.037 nan 8.270 nan 0.000 0.527 65 T N -2.820 111.681 114.554 -0.089 0.000 2.892 65 T HA 0.172 4.521 4.350 -0.001 0.000 0.280 65 T C 0.514 175.231 174.700 0.028 0.000 1.004 65 T CA -0.871 61.186 62.100 -0.072 0.000 0.950 65 T CB 0.807 69.689 68.868 0.024 0.000 1.309 65 T HN 0.370 nan 8.240 nan 0.000 0.592 66 D N 0.487 120.940 120.400 0.089 0.000 2.349 66 D HA 0.127 4.767 4.640 -0.001 0.000 0.224 66 D C 0.645 177.004 176.300 0.097 0.000 1.029 66 D CA 0.387 54.454 54.000 0.112 0.000 0.879 66 D CB 0.090 40.993 40.800 0.172 0.000 0.906 66 D HN 0.464 nan 8.370 nan 0.000 0.528 67 S N 1.223 116.991 115.700 0.115 0.000 2.525 67 S HA 0.297 4.766 4.470 -0.001 0.000 0.290 67 S C -1.899 172.757 174.600 0.093 0.000 1.152 67 S CA -1.477 56.807 58.200 0.139 0.000 1.072 67 S CB 1.948 65.311 63.200 0.272 0.000 1.027 67 S HN -0.175 nan 8.310 nan 0.000 0.500 68 P HA 0.110 nan 4.420 nan 0.000 0.245 68 P C 0.255 177.498 177.300 -0.095 0.000 1.212 68 P CA 0.453 63.543 63.100 -0.016 0.000 0.774 68 P CB 0.038 31.728 31.700 -0.016 0.000 0.999 69 N N -0.940 117.669 118.700 -0.152 0.000 2.220 69 N HA 0.149 4.888 4.740 -0.001 0.000 0.195 69 N C -0.491 174.470 175.510 -0.915 0.000 1.123 69 N CA 0.076 52.809 53.050 -0.530 0.000 0.874 69 N CB 0.255 38.333 38.487 -0.682 0.000 0.995 69 N HN -0.013 nan 8.380 nan 0.000 0.498 70 F N -0.008 119.926 119.950 -0.027 0.000 2.576 70 F HA 0.535 5.061 4.527 -0.001 0.000 0.313 70 F C -0.317 175.448 175.800 -0.059 0.000 1.078 70 F CA -0.883 57.095 58.000 -0.036 0.000 0.921 70 F CB 1.694 40.680 39.000 -0.023 0.000 1.232 70 F HN -0.357 nan 8.300 nan 0.000 0.459 71 L N 2.200 123.492 121.223 0.116 0.000 2.354 71 L HA 0.835 5.175 4.340 -0.001 0.000 0.264 71 L C -0.761 176.097 176.870 -0.022 0.000 1.008 71 L CA -0.857 53.984 54.840 0.002 0.000 0.819 71 L CB 2.205 44.246 42.059 -0.030 0.000 1.339 71 L HN 0.900 nan 8.230 nan 0.000 0.420 72 C N -1.686 117.552 119.300 -0.104 0.000 3.236 72 C HA 0.731 5.191 4.460 -0.001 0.000 0.312 72 C C 0.362 175.263 174.990 -0.147 0.000 1.374 72 C CA -0.869 58.038 59.018 -0.185 0.000 1.455 72 C CB 1.339 29.010 27.740 -0.116 0.000 1.834 72 C HN 0.766 nan 8.230 nan 0.000 0.460 73 S N 0.187 115.753 115.700 -0.224 0.000 2.580 73 S HA 0.360 4.830 4.470 -0.001 0.000 0.266 73 S C 0.054 174.744 174.600 0.150 0.000 1.354 73 S CA -0.354 57.827 58.200 -0.032 0.000 1.008 73 S CB 0.501 63.694 63.200 -0.013 0.000 0.898 73 S HN 0.735 nan 8.310 nan 0.000 0.555 74 V N 2.859 122.847 119.914 0.124 0.000 2.530 74 V HA 0.241 4.361 4.120 -0.001 0.000 0.282 74 V C 0.164 176.361 176.094 0.172 0.000 1.048 74 V CA -0.150 62.252 62.300 0.170 0.000 0.997 74 V CB 0.439 32.321 31.823 0.098 0.000 0.987 74 V HN 0.577 nan 8.190 nan 0.000 0.477 75 L N 6.479 127.822 121.223 0.200 0.000 2.344 75 L HA 0.498 4.837 4.340 -0.001 0.000 0.272 75 L C -2.161 174.685 176.870 -0.040 0.000 1.035 75 L CA -1.909 52.962 54.840 0.051 0.000 0.807 75 L CB 1.751 43.809 42.059 -0.001 0.000 1.237 75 L HN 0.444 nan 8.230 nan 0.000 0.442 76 P HA 0.034 nan 4.420 nan 0.000 0.266 76 P C 0.412 177.715 177.300 0.005 0.000 1.195 76 P CA 0.018 63.075 63.100 -0.073 0.000 0.768 76 P CB 0.610 32.207 31.700 -0.172 0.000 0.838 77 T N 0.281 114.873 114.554 0.063 0.000 2.833 77 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 77 T C 0.540 175.302 174.700 0.104 0.000 1.054 77 T CA 1.424 63.556 62.100 0.052 0.000 1.135 77 T CB -0.488 68.419 68.868 0.065 0.000 0.869 77 T HN 0.553 nan 8.240 nan 0.000 0.466 78 H N -1.405 117.704 119.070 0.066 0.000 2.865 78 H HA 0.437 4.992 4.556 -0.001 0.000 0.362 78 H C -1.780 173.703 175.328 0.259 0.000 1.114 78 H CA -1.109 54.984 56.048 0.075 0.000 1.208 78 H CB 1.549 31.329 29.762 0.030 0.000 1.727 78 H HN 0.231 nan 8.280 nan 0.000 0.534 79 W N 5.453 126.786 121.300 0.056 0.000 3.137 79 W HA 0.265 4.924 4.660 -0.001 0.000 0.324 79 W C -1.299 175.183 176.519 -0.062 0.000 1.253 79 W CA -0.844 56.446 57.345 -0.091 0.000 1.183 79 W CB 2.229 31.652 29.460 -0.062 0.000 1.424 79 W HN 0.590 nan 8.180 nan 0.000 0.566 80 R N 2.695 122.848 120.500 -0.579 0.000 2.438 80 R HA 0.293 4.632 4.340 -0.001 0.000 0.287 80 R C 0.041 176.315 176.300 -0.044 0.000 1.077 80 R CA -0.119 55.785 56.100 -0.328 0.000 1.034 80 R CB 0.880 30.899 30.300 -0.468 0.000 0.993 80 R HN 0.522 nan 8.270 nan 0.000 0.459 81 C N 5.155 124.474 119.300 0.032 0.000 2.596 81 C HA 0.028 4.487 4.460 -0.001 0.000 0.414 81 C C 0.999 176.048 174.990 0.098 0.000 1.396 81 C CA 0.716 59.801 59.018 0.111 0.000 1.698 81 C CB -1.325 26.466 27.740 0.085 0.000 2.572 81 C HN 1.147 nan 8.230 nan 0.000 0.604 82 N N 1.035 119.827 118.700 0.153 0.000 2.753 82 N HA -0.233 4.506 4.740 -0.001 0.000 0.251 82 N C -0.346 175.244 175.510 0.134 0.000 1.097 82 N CA 1.727 54.851 53.050 0.123 0.000 0.786 82 N CB -1.008 37.522 38.487 0.071 0.000 1.137 82 N HN 0.961 nan 8.380 nan 0.000 0.566 83 K N 0.357 120.872 120.400 0.191 0.000 2.183 83 K HA 0.315 4.634 4.320 -0.001 0.000 0.274 83 K C -0.413 176.457 176.600 0.451 0.000 1.009 83 K CA -0.365 56.056 56.287 0.223 0.000 0.888 83 K CB 0.683 33.195 32.500 0.021 0.000 1.078 83 K HN 0.095 nan 8.250 nan 0.000 0.459 84 T N 4.040 118.789 114.554 0.326 0.000 2.939 84 T HA 0.007 4.356 4.350 -0.001 0.000 0.319 84 T C 0.463 175.370 174.700 0.346 0.000 1.082 84 T CA 0.046 62.311 62.100 0.275 0.000 1.133 84 T CB 0.166 69.144 68.868 0.184 0.000 1.019 84 T HN 0.413 nan 8.240 nan 0.000 0.548 85 L N 5.635 126.914 121.223 0.092 0.000 2.417 85 L HA 0.205 4.544 4.340 -0.001 0.000 0.268 85 L C -0.638 176.131 176.870 -0.168 0.000 1.158 85 L CA -1.749 52.946 54.840 -0.241 0.000 0.819 85 L CB 0.539 42.485 42.059 -0.189 0.000 1.112 85 L HN 0.530 nan 8.230 nan 0.000 0.458 86 P HA -0.072 nan 4.420 nan 0.000 0.225 86 P C -0.313 176.949 177.300 -0.064 0.000 1.148 86 P CA 1.087 64.102 63.100 -0.143 0.000 0.779 86 P CB -0.026 31.540 31.700 -0.225 0.000 0.780 87 I N -4.959 115.566 120.570 -0.075 0.000 2.894 87 I HA 0.694 4.863 4.170 -0.001 0.000 0.302 87 I C -0.796 175.348 176.117 0.045 0.000 1.188 87 I CA -2.298 59.000 61.300 -0.003 0.000 1.014 87 I CB 1.309 39.310 38.000 0.002 0.000 1.242 87 I HN -0.249 nan 8.210 nan 0.000 0.430 88 A N 3.795 126.657 122.820 0.069 0.000 2.492 88 A HA 0.425 4.744 4.320 -0.001 0.000 0.254 88 A C -0.413 177.275 177.584 0.174 0.000 1.091 88 A CA -0.035 52.073 52.037 0.118 0.000 0.768 88 A CB -0.414 18.641 19.000 0.092 0.000 1.028 88 A HN 0.663 nan 8.150 nan 0.000 0.498 89 F N 2.936 122.934 119.950 0.080 0.000 2.543 89 F HA 0.333 4.859 4.527 -0.001 0.000 0.375 89 F C 0.431 176.361 175.800 0.216 0.000 1.075 89 F CA 0.594 58.644 58.000 0.083 0.000 1.225 89 F CB 0.434 39.410 39.000 -0.040 0.000 1.099 89 F HN 0.517 nan 8.300 nan 0.000 0.561 90 K N 5.218 125.308 120.400 -0.516 0.000 2.378 90 K HA 0.595 4.914 4.320 -0.001 0.000 0.252 90 K C -1.535 174.751 176.600 -0.522 0.000 0.931 90 K CA -1.037 55.051 56.287 -0.332 0.000 0.794 90 K CB 2.555 34.968 32.500 -0.146 0.000 1.181 90 K HN 0.328 nan 8.250 nan 0.000 0.425 91 V N 3.384 123.172 119.914 -0.210 0.000 2.357 91 V HA 0.248 4.367 4.120 -0.001 0.000 0.284 91 V C -0.450 175.660 176.094 0.026 0.000 1.018 91 V CA -0.887 61.356 62.300 -0.095 0.000 0.841 91 V CB 1.577 33.447 31.823 0.078 0.000 0.991 91 V HN 0.466 nan 8.190 nan 0.000 0.437 92 V N 4.570 124.507 119.914 0.040 0.000 2.394 92 V HA 0.678 4.797 4.120 -0.001 0.000 0.282 92 V C 0.591 176.754 176.094 0.116 0.000 1.031 92 V CA -0.506 61.826 62.300 0.053 0.000 0.881 92 V CB 1.621 33.440 31.823 -0.007 0.000 0.982 92 V HN 0.939 nan 8.190 nan 0.000 0.451 93 A N 5.154 128.028 122.820 0.090 0.000 2.301 93 A HA 0.672 4.991 4.320 -0.001 0.000 0.298 93 A C 0.726 178.204 177.584 -0.177 0.000 1.185 93 A CA -0.424 51.570 52.037 -0.071 0.000 0.830 93 A CB 0.506 19.534 19.000 0.045 0.000 1.112 93 A HN 0.865 nan 8.150 nan 0.000 0.508 94 L N 3.140 124.175 121.223 -0.313 0.000 2.004 94 L HA 0.118 4.457 4.340 -0.001 0.000 0.205 94 L C 1.934 178.696 176.870 -0.179 0.000 1.089 94 L CA 0.826 55.543 54.840 -0.205 0.000 0.756 94 L CB -0.904 41.032 42.059 -0.205 0.000 0.900 94 L HN 0.790 nan 8.230 nan 0.000 0.440 95 G N 0.060 108.726 108.800 -0.223 0.000 2.614 95 G HA2 0.033 3.992 3.960 -0.001 0.000 0.239 95 G HA3 0.033 3.992 3.960 -0.001 0.000 0.239 95 G C -0.786 174.045 174.900 -0.116 0.000 1.240 95 G CA -0.478 44.532 45.100 -0.150 0.000 0.842 95 G HN 0.203 nan 8.290 nan 0.000 0.584 96 D N -0.839 119.521 120.400 -0.068 0.000 2.583 96 D HA 0.238 4.877 4.640 -0.001 0.000 0.232 96 D C 0.095 176.383 176.300 -0.020 0.000 1.128 96 D CA 0.667 54.645 54.000 -0.038 0.000 0.859 96 D CB 1.182 41.967 40.800 -0.024 0.000 1.169 96 D HN 0.077 nan 8.370 nan 0.000 0.481 97 V N 4.655 124.571 119.914 0.003 0.000 2.612 97 V HA 0.267 4.386 4.120 -0.001 0.000 0.301 97 V C -2.196 173.917 176.094 0.032 0.000 1.059 97 V CA -1.482 60.841 62.300 0.038 0.000 0.886 97 V CB 2.195 34.071 31.823 0.087 0.000 1.007 97 V HN 0.492 nan 8.190 nan 0.000 0.426 98 P HA 0.112 nan 4.420 nan 0.000 0.266 98 P C -0.499 176.814 177.300 0.022 0.000 1.195 98 P CA -0.094 63.019 63.100 0.022 0.000 0.768 98 P CB 0.646 32.360 31.700 0.022 0.000 0.838 99 D N 1.053 121.459 120.400 0.010 0.000 2.419 99 D HA 0.203 4.842 4.640 -0.001 0.000 0.236 99 D C 1.699 178.001 176.300 0.003 0.000 1.165 99 D CA 1.660 55.662 54.000 0.003 0.000 0.882 99 D CB -0.012 40.785 40.800 -0.004 0.000 1.201 99 D HN 0.697 nan 8.370 nan 0.000 0.443 100 G N 1.135 109.932 108.800 -0.005 0.000 2.253 100 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.251 100 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.251 100 G C 0.575 175.476 174.900 0.001 0.000 0.998 100 G CA 0.496 45.590 45.100 -0.010 0.000 0.621 100 G HN 0.612 nan 8.290 nan 0.000 0.524 101 T N 2.598 117.166 114.554 0.024 0.000 2.871 101 T HA 0.416 4.766 4.350 -0.001 0.000 0.296 101 T C 0.949 175.684 174.700 0.059 0.000 0.998 101 T CA 0.103 62.237 62.100 0.058 0.000 1.162 101 T CB 0.827 69.745 68.868 0.084 0.000 0.947 101 T HN 0.378 nan 8.240 nan 0.000 0.536 102 L N 3.837 125.109 121.223 0.083 0.000 2.426 102 L HA 0.414 4.753 4.340 -0.001 0.000 0.271 102 L C 0.015 177.035 176.870 0.250 0.000 1.169 102 L CA -0.465 54.422 54.840 0.079 0.000 0.836 102 L CB 0.578 42.609 42.059 -0.046 0.000 1.112 102 L HN 0.351 nan 8.230 nan 0.000 0.465 103 V N 1.202 121.206 119.914 0.151 0.000 2.735 103 V HA 0.666 4.785 4.120 -0.001 0.000 0.310 103 V C -0.069 176.211 176.094 0.311 0.000 1.061 103 V CA -0.561 61.867 62.300 0.214 0.000 0.913 103 V CB 2.220 34.104 31.823 0.101 0.000 1.005 103 V HN 0.908 nan 8.190 nan 0.000 0.428 104 T N 0.473 115.271 114.554 0.406 0.000 2.903 104 T HA 0.831 5.181 4.350 -0.001 0.000 0.299 104 T C -1.141 173.708 174.700 0.250 0.000 1.093 104 T CA -0.720 61.620 62.100 0.400 0.000 1.002 104 T CB 1.878 70.945 68.868 0.330 0.000 1.127 104 T HN 0.391 nan 8.240 nan 0.000 0.488 105 V N 2.863 122.832 119.914 0.092 0.000 2.604 105 V HA 0.686 4.805 4.120 -0.001 0.000 0.305 105 V C -0.293 175.698 176.094 -0.171 0.000 1.043 105 V CA -0.797 61.424 62.300 -0.131 0.000 0.888 105 V CB 1.628 33.178 31.823 -0.455 0.000 0.995 105 V HN 0.961 nan 8.190 nan 0.000 0.429 106 M N 3.145 122.645 119.600 -0.167 0.000 2.501 106 M HA 0.843 5.323 4.480 -0.001 0.000 0.293 106 M C -0.636 175.530 176.300 -0.224 0.000 1.192 106 M CA -0.534 54.651 55.300 -0.192 0.000 0.886 106 M CB 2.586 35.111 32.600 -0.125 0.000 1.710 106 M HN 0.733 nan 8.290 nan 0.000 0.457 107 A N 1.069 123.699 122.820 -0.317 0.000 2.413 107 A HA 1.057 5.377 4.320 -0.001 0.000 0.307 107 A C -0.512 176.810 177.584 -0.436 0.000 1.087 107 A CA -0.399 51.387 52.037 -0.418 0.000 0.750 107 A CB 1.965 20.558 19.000 -0.678 0.000 1.296 107 A HN 0.982 nan 8.150 nan 0.000 0.423 108 G N 0.234 108.920 108.800 -0.190 0.000 2.488 108 G HA2 0.673 4.632 3.960 -0.001 0.000 0.301 108 G HA3 0.673 4.632 3.960 -0.001 0.000 0.301 108 G C -1.591 173.528 174.900 0.365 0.000 1.339 108 G CA 0.041 45.208 45.100 0.113 0.000 0.803 108 G HN 1.845 nan 8.290 nan 0.000 0.482 109 N N -1.951 116.931 118.700 0.303 0.000 3.413 109 N HA 0.169 4.908 4.740 -0.001 0.000 0.273 109 N C 0.566 176.175 175.510 0.166 0.000 1.458 109 N CA 0.217 53.392 53.050 0.208 0.000 0.860 109 N CB 0.141 38.719 38.487 0.151 0.000 1.556 109 N HN 0.549 nan 8.380 nan 0.000 0.475 110 D N -0.200 120.262 120.400 0.103 0.000 2.133 110 D HA -0.251 4.388 4.640 -0.001 0.000 0.192 110 D C 0.663 177.010 176.300 0.077 0.000 1.001 110 D CA 1.732 55.777 54.000 0.074 0.000 0.844 110 D CB -0.023 40.800 40.800 0.038 0.000 0.944 110 D HN 0.693 nan 8.370 nan 0.000 0.447 111 E N 0.432 120.677 120.200 0.074 0.000 2.005 111 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 111 E C 0.779 177.480 176.600 0.169 0.000 0.987 111 E CA 0.377 56.823 56.400 0.077 0.000 0.814 111 E CB -0.065 29.654 29.700 0.032 0.000 0.772 111 E HN 0.111 nan 8.360 nan 0.000 0.453 112 N N 0.802 119.641 118.700 0.232 0.000 2.558 112 N HA -0.019 4.720 4.740 -0.001 0.000 0.233 112 N C 0.202 175.941 175.510 0.381 0.000 1.038 112 N CA -0.122 53.136 53.050 0.347 0.000 0.934 112 N CB 0.292 39.006 38.487 0.379 0.000 1.175 112 N HN 0.149 nan 8.380 nan 0.000 0.512 113 Y N 1.407 121.768 120.300 0.103 0.000 2.483 113 Y HA 0.161 4.711 4.550 -0.001 0.000 0.291 113 Y C 0.472 176.393 175.900 0.036 0.000 1.143 113 Y CA -0.308 57.834 58.100 0.071 0.000 1.289 113 Y CB -0.242 38.245 38.460 0.045 0.000 0.983 113 Y HN 0.312 nan 8.280 nan 0.000 0.556 114 S N 0.422 115.885 115.700 -0.396 0.000 2.777 114 S HA 0.656 5.125 4.470 -0.001 0.000 0.140 114 S C -0.399 174.010 174.600 -0.318 0.000 1.233 114 S CA -0.430 57.521 58.200 -0.415 0.000 1.157 114 S CB -0.942 61.902 63.200 -0.593 0.000 1.600 114 S HN 0.696 nan 8.310 nan 0.000 0.432 115 A N 2.370 125.018 122.820 -0.288 0.000 2.561 115 A HA 0.319 4.638 4.320 -0.001 0.000 0.234 115 A C 0.428 177.872 177.584 -0.233 0.000 1.055 115 A CA 0.124 52.011 52.037 -0.250 0.000 0.756 115 A CB 0.056 18.676 19.000 -0.632 0.000 0.986 115 A HN 0.823 nan 8.150 nan 0.000 0.505 116 E N 1.909 122.034 120.200 -0.126 0.000 2.338 116 E HA 0.468 4.817 4.350 -0.001 0.000 0.272 116 E C -0.947 175.561 176.600 -0.153 0.000 1.029 116 E CA -0.233 56.095 56.400 -0.120 0.000 0.872 116 E CB 0.349 30.014 29.700 -0.059 0.000 1.015 116 E HN 0.562 nan 8.360 nan 0.000 0.417 117 L N 3.050 124.157 121.223 -0.193 0.000 2.309 117 L HA 0.623 4.963 4.340 -0.001 0.000 0.261 117 L C -0.312 176.451 176.870 -0.179 0.000 1.021 117 L CA -1.437 53.241 54.840 -0.270 0.000 0.823 117 L CB 1.932 43.747 42.059 -0.407 0.000 1.366 117 L HN 0.468 nan 8.230 nan 0.000 0.423 118 R N 1.549 121.935 120.500 -0.189 0.000 2.534 118 R HA 0.354 4.693 4.340 -0.001 0.000 0.301 118 R C -0.698 175.555 176.300 -0.078 0.000 0.961 118 R CA -1.050 54.991 56.100 -0.099 0.000 0.871 118 R CB 1.078 31.344 30.300 -0.056 0.000 1.170 118 R HN 0.657 nan 8.270 nan 0.000 0.446 119 N N 0.897 119.585 118.700 -0.020 0.000 2.725 119 N HA -0.200 4.539 4.740 -0.001 0.000 0.251 119 N C -0.243 175.345 175.510 0.130 0.000 1.031 119 N CA 1.096 54.174 53.050 0.047 0.000 0.720 119 N CB -0.969 37.556 38.487 0.063 0.000 0.930 119 N HN 0.720 nan 8.380 nan 0.000 0.543 120 A N -0.984 121.880 122.820 0.073 0.000 2.476 120 A HA 0.305 4.625 4.320 -0.001 0.000 0.263 120 A C 0.562 178.398 177.584 0.420 0.000 1.342 120 A CA 0.334 52.444 52.037 0.121 0.000 0.926 120 A CB 0.386 19.321 19.000 -0.109 0.000 1.019 120 A HN 0.214 nan 8.150 nan 0.000 0.515 121 T N 0.186 114.948 114.554 0.346 0.000 2.886 121 T HA 0.718 5.067 4.350 -0.001 0.000 0.292 121 T C -0.315 174.272 174.700 -0.188 0.000 1.012 121 T CA 0.250 62.435 62.100 0.143 0.000 0.982 121 T CB 1.711 70.597 68.868 0.030 0.000 1.018 121 T HN 0.726 nan 8.240 nan 0.000 0.451 122 A N 1.643 124.199 122.820 -0.440 0.000 2.568 122 A HA 1.007 5.326 4.320 -0.001 0.000 0.291 122 A C -1.650 175.742 177.584 -0.319 0.000 1.159 122 A CA -0.786 50.904 52.037 -0.578 0.000 0.679 122 A CB 1.139 19.366 19.000 -1.288 0.000 1.285 122 A HN 1.174 nan 8.150 nan 0.000 0.428 123 A N 0.418 123.092 122.820 -0.243 0.000 2.435 123 A HA 0.704 5.023 4.320 -0.001 0.000 0.304 123 A C -0.396 177.127 177.584 -0.101 0.000 1.064 123 A CA -0.593 51.367 52.037 -0.127 0.000 0.727 123 A CB 0.962 19.909 19.000 -0.089 0.000 1.284 123 A HN 0.767 nan 8.150 nan 0.000 0.415 124 M N 1.479 121.052 119.600 -0.046 0.000 2.238 124 M HA 0.266 4.745 4.480 -0.001 0.000 0.347 124 M C -0.001 176.286 176.300 -0.022 0.000 1.173 124 M CA 0.757 56.045 55.300 -0.020 0.000 1.147 124 M CB 0.386 32.999 32.600 0.022 0.000 1.547 124 M HN 0.694 nan 8.290 nan 0.000 0.455 125 K N 3.318 123.705 120.400 -0.020 0.000 2.731 125 K HA 0.174 4.493 4.320 -0.001 0.000 0.257 125 K C -0.921 175.671 176.600 -0.013 0.000 1.032 125 K CA -0.258 56.018 56.287 -0.019 0.000 0.983 125 K CB 0.538 33.023 32.500 -0.026 0.000 1.248 125 K HN 0.744 nan 8.250 nan 0.000 0.484 126 N N 4.216 122.910 118.700 -0.008 0.000 2.756 126 N HA -0.161 4.578 4.740 -0.001 0.000 0.248 126 N C -0.654 174.851 175.510 -0.007 0.000 1.062 126 N CA 1.226 54.271 53.050 -0.009 0.000 0.696 126 N CB -0.577 37.903 38.487 -0.011 0.000 0.946 126 N HN 0.864 nan 8.380 nan 0.000 0.548 127 Q N -4.513 115.287 119.800 0.000 0.000 2.385 127 Q HA -0.189 4.150 4.340 -0.001 0.000 0.215 127 Q C -0.525 175.485 176.000 0.017 0.000 0.671 127 Q CA 1.224 57.031 55.803 0.006 0.000 1.335 127 Q CB -1.682 27.047 28.738 -0.014 0.000 1.425 127 Q HN 0.443 nan 8.270 nan 0.000 0.781 128 V N 0.293 120.211 119.914 0.006 0.000 2.531 128 V HA 0.785 4.904 4.120 -0.001 0.000 0.301 128 V C -0.168 175.915 176.094 -0.020 0.000 1.034 128 V CA -0.273 62.026 62.300 -0.002 0.000 0.865 128 V CB 1.967 33.781 31.823 -0.015 0.000 0.995 128 V HN 0.235 nan 8.190 nan 0.000 0.424 129 A N 5.243 128.049 122.820 -0.023 0.000 2.273 129 A HA 0.695 5.015 4.320 -0.001 0.000 0.320 129 A C -0.047 177.472 177.584 -0.109 0.000 1.358 129 A CA -0.546 51.431 52.037 -0.100 0.000 0.910 129 A CB 0.343 19.284 19.000 -0.097 0.000 1.159 129 A HN 0.814 nan 8.150 nan 0.000 0.526 130 R N 2.977 123.400 120.500 -0.128 0.000 2.229 130 R HA 0.501 4.840 4.340 -0.001 0.000 0.328 130 R C -1.556 174.696 176.300 -0.080 0.000 1.009 130 R CA -0.378 55.699 56.100 -0.037 0.000 0.864 130 R CB 0.380 30.669 30.300 -0.019 0.000 1.085 130 R HN 0.532 nan 8.270 nan 0.000 0.453 131 F N 2.787 122.767 119.950 0.050 0.000 2.410 131 F HA 0.183 4.710 4.527 -0.001 0.000 0.348 131 F C 0.979 176.818 175.800 0.065 0.000 1.106 131 F CA -0.454 57.599 58.000 0.088 0.000 1.163 131 F CB 0.854 39.971 39.000 0.194 0.000 1.129 131 F HN 0.425 nan 8.300 nan 0.000 0.516 132 N N 3.327 122.129 118.700 0.170 0.000 2.415 132 N HA 0.038 4.777 4.740 -0.001 0.000 0.246 132 N C -0.322 175.260 175.510 0.120 0.000 1.078 132 N CA 0.123 53.238 53.050 0.108 0.000 0.942 132 N CB -0.010 38.506 38.487 0.049 0.000 1.140 132 N HN 0.623 nan 8.380 nan 0.000 0.501 133 D N 1.800 122.269 120.400 0.114 0.000 2.686 133 D HA -0.234 4.405 4.640 -0.001 0.000 0.235 133 D C -0.306 176.038 176.300 0.073 0.000 1.160 133 D CA 0.347 54.401 54.000 0.091 0.000 0.645 133 D CB -0.935 39.907 40.800 0.069 0.000 1.039 133 D HN 0.565 nan 8.370 nan 0.000 0.423 134 L N 0.447 121.722 121.223 0.086 0.000 2.506 134 L HA 0.336 4.676 4.340 -0.001 0.000 0.281 134 L C 0.208 177.013 176.870 -0.109 0.000 1.228 134 L CA 0.822 55.632 54.840 -0.051 0.000 0.850 134 L CB 0.483 42.443 42.059 -0.165 0.000 1.110 134 L HN 0.297 nan 8.230 nan 0.000 0.496 135 R N 3.657 124.019 120.500 -0.231 0.000 2.535 135 R HA 0.366 4.705 4.340 -0.001 0.000 0.274 135 R C -1.693 174.460 176.300 -0.245 0.000 1.090 135 R CA -0.616 55.417 56.100 -0.111 0.000 0.930 135 R CB 0.990 31.299 30.300 0.015 0.000 1.223 135 R HN 0.563 nan 8.270 nan 0.000 0.441 136 F N 3.919 123.873 119.950 0.007 0.000 2.375 136 F HA 0.178 4.704 4.527 -0.001 0.000 0.362 136 F C 1.183 177.022 175.800 0.064 0.000 1.129 136 F CA -0.327 57.679 58.000 0.011 0.000 1.154 136 F CB 1.199 40.243 39.000 0.074 0.000 1.205 136 F HN 0.248 nan 8.300 nan 0.000 0.513 137 V N 2.546 122.537 119.914 0.129 0.000 2.374 137 V HA 0.091 4.210 4.120 -0.001 0.000 0.241 137 V C 1.739 177.919 176.094 0.144 0.000 1.034 137 V CA 0.981 63.347 62.300 0.111 0.000 1.037 137 V CB -0.837 31.010 31.823 0.040 0.000 0.682 137 V HN 0.806 nan 8.190 nan 0.000 0.463 138 G N 1.457 110.336 108.800 0.131 0.000 2.614 138 G HA2 0.335 4.295 3.960 -0.001 0.000 0.239 138 G HA3 0.335 4.295 3.960 -0.001 0.000 0.239 138 G C -0.025 175.088 174.900 0.353 0.000 1.240 138 G CA -0.283 44.928 45.100 0.185 0.000 0.842 138 G HN 0.594 nan 8.290 nan 0.000 0.584 139 R N -1.086 119.602 120.500 0.313 0.000 2.892 139 R HA 0.560 4.899 4.340 -0.001 0.000 0.265 139 R C 0.683 176.957 176.300 -0.043 0.000 1.025 139 R CA -0.237 55.991 56.100 0.213 0.000 0.982 139 R CB 1.399 31.753 30.300 0.091 0.000 1.185 139 R HN 0.451 nan 8.270 nan 0.000 0.484 140 S N -0.496 114.961 115.700 -0.406 0.000 2.478 140 S HA 0.233 4.702 4.470 -0.001 0.000 0.222 140 S C 1.180 175.598 174.600 -0.304 0.000 1.008 140 S CA 0.120 57.895 58.200 -0.709 0.000 0.928 140 S CB -0.288 62.260 63.200 -1.088 0.000 0.781 140 S HN 1.178 nan 8.310 nan 0.000 0.518 141 G N 1.767 110.455 108.800 -0.188 0.000 2.584 141 G HA2 0.041 4.000 3.960 -0.001 0.000 0.229 141 G HA3 0.041 4.000 3.960 -0.001 0.000 0.229 141 G C 0.124 174.948 174.900 -0.127 0.000 1.320 141 G CA -0.017 45.017 45.100 -0.110 0.000 0.891 141 G HN 1.207 nan 8.290 nan 0.000 0.573 142 R N 0.198 120.645 120.500 -0.089 0.000 4.686 142 R HA 0.468 4.808 4.340 -0.001 0.000 0.178 142 R C 2.280 178.513 176.300 -0.111 0.000 0.508 142 R CA 1.736 57.786 56.100 -0.084 0.000 0.931 142 R CB -1.685 28.580 30.300 -0.059 0.000 0.930 142 R HN 2.720 nan 8.270 nan 0.000 0.305 143 G N -0.514 108.198 108.800 -0.147 0.000 2.263 143 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.266 143 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.266 143 G C 0.809 175.616 174.900 -0.156 0.000 0.817 143 G CA 0.976 45.968 45.100 -0.181 0.000 1.111 143 G HN 1.653 nan 8.290 nan 0.000 0.445 144 K N 0.572 120.869 120.400 -0.172 0.000 2.965 144 K HA 0.694 5.013 4.320 -0.001 0.000 0.216 144 K C 1.232 177.726 176.600 -0.177 0.000 1.164 144 K CA 0.731 56.934 56.287 -0.140 0.000 1.153 144 K CB -0.470 31.966 32.500 -0.107 0.000 1.045 144 K HN 1.718 nan 8.250 nan 0.000 0.460 145 S N -0.243 115.334 115.700 -0.205 0.000 2.545 145 S HA 0.151 4.621 4.470 -0.001 0.000 0.268 145 S C 0.238 174.709 174.600 -0.215 0.000 1.369 145 S CA -0.142 57.890 58.200 -0.279 0.000 1.001 145 S CB -0.279 62.797 63.200 -0.207 0.000 0.838 145 S HN 0.340 nan 8.310 nan 0.000 0.520 146 F N 0.507 120.384 119.950 -0.121 0.000 2.418 146 F HA 0.359 4.886 4.527 -0.001 0.000 0.341 146 F C 1.318 177.041 175.800 -0.129 0.000 1.120 146 F CA -0.478 57.460 58.000 -0.103 0.000 1.232 146 F CB 0.679 39.616 39.000 -0.105 0.000 1.175 146 F HN 0.532 nan 8.300 nan 0.000 0.569 147 T N 4.776 119.425 114.554 0.160 0.000 2.758 147 T HA 0.459 4.808 4.350 -0.001 0.000 0.285 147 T C 0.004 174.663 174.700 -0.069 0.000 0.981 147 T CA -0.567 61.510 62.100 -0.038 0.000 0.965 147 T CB 0.390 69.203 68.868 -0.091 0.000 0.927 147 T HN 0.250 nan 8.240 nan 0.000 0.448 148 L N 3.013 124.185 121.223 -0.085 0.000 2.371 148 L HA 0.422 4.761 4.340 -0.001 0.000 0.272 148 L C 0.504 177.342 176.870 -0.053 0.000 1.124 148 L CA -0.374 54.436 54.840 -0.049 0.000 0.816 148 L CB 1.037 43.117 42.059 0.034 0.000 1.129 148 L HN 0.568 nan 8.230 nan 0.000 0.448 149 T N 4.298 118.810 114.554 -0.070 0.000 2.815 149 T HA 0.520 4.869 4.350 -0.001 0.000 0.289 149 T C -0.157 174.509 174.700 -0.056 0.000 1.000 149 T CA -0.283 61.778 62.100 -0.066 0.000 0.958 149 T CB 0.732 69.556 68.868 -0.074 0.000 0.944 149 T HN 0.261 nan 8.240 nan 0.000 0.442 150 I N 3.455 123.993 120.570 -0.053 0.000 2.330 150 I HA 0.318 4.487 4.170 -0.001 0.000 0.289 150 I C 0.217 176.223 176.117 -0.186 0.000 1.001 150 I CA -0.571 60.689 61.300 -0.066 0.000 1.193 150 I CB 1.392 39.362 38.000 -0.051 0.000 1.345 150 I HN 0.454 nan 8.210 nan 0.000 0.461 151 T N 5.870 120.318 114.554 -0.177 0.000 2.770 151 T HA 0.392 4.741 4.350 -0.001 0.000 0.283 151 T C -0.127 174.331 174.700 -0.403 0.000 0.988 151 T CA -0.449 61.423 62.100 -0.380 0.000 0.957 151 T CB 1.730 70.287 68.868 -0.517 0.000 0.930 151 T HN 0.168 nan 8.240 nan 0.000 0.443 152 V N 4.599 124.232 119.914 -0.468 0.000 2.328 152 V HA 0.313 4.432 4.120 -0.001 0.000 0.278 152 V C -0.321 175.626 176.094 -0.247 0.000 1.021 152 V CA -0.756 61.388 62.300 -0.260 0.000 0.838 152 V CB 0.217 31.873 31.823 -0.278 0.000 0.999 152 V HN 0.857 nan 8.190 nan 0.000 0.447 153 F N 4.155 124.097 119.950 -0.014 0.000 2.662 153 F HA 0.183 4.709 4.527 -0.001 0.000 0.365 153 F C 1.559 177.368 175.800 0.016 0.000 1.222 153 F CA -0.222 57.779 58.000 0.001 0.000 1.315 153 F CB -0.522 38.474 39.000 -0.006 0.000 1.711 153 F HN 0.584 nan 8.300 nan 0.000 0.651 154 T N -2.308 112.307 114.554 0.101 0.000 2.891 154 T HA 0.377 4.726 4.350 -0.001 0.000 0.294 154 T C 0.061 174.808 174.700 0.078 0.000 1.065 154 T CA -1.081 61.074 62.100 0.092 0.000 0.936 154 T CB 1.007 69.923 68.868 0.080 0.000 1.415 154 T HN 0.168 nan 8.240 nan 0.000 0.572 155 N N 2.545 121.281 118.700 0.060 0.000 2.531 155 N HA 0.370 5.109 4.740 -0.001 0.000 0.268 155 N C -2.269 173.262 175.510 0.036 0.000 1.023 155 N CA -0.850 52.230 53.050 0.051 0.000 0.896 155 N CB 1.527 40.044 38.487 0.050 0.000 1.233 155 N HN 0.659 nan 8.380 nan 0.000 0.512 156 P HA 0.437 nan 4.420 nan 0.000 0.275 156 P C -2.830 174.473 177.300 0.005 0.000 1.266 156 P CA -1.035 62.079 63.100 0.023 0.000 0.793 156 P CB -0.098 31.611 31.700 0.015 0.000 1.074 157 P HA 0.176 nan 4.420 nan 0.000 0.269 157 P C -0.656 176.575 177.300 -0.115 0.000 1.215 157 P CA 0.180 63.194 63.100 -0.145 0.000 0.780 157 P CB 0.331 31.852 31.700 -0.299 0.000 0.898 158 Q N 0.577 120.299 119.800 -0.130 0.000 2.307 158 Q HA 0.508 4.848 4.340 -0.001 0.000 0.262 158 Q C -1.053 174.839 176.000 -0.180 0.000 0.961 158 Q CA -0.851 54.925 55.803 -0.046 0.000 0.882 158 Q CB 1.665 30.497 28.738 0.157 0.000 1.264 158 Q HN 0.169 nan 8.270 nan 0.000 0.446 159 V N 1.259 121.104 119.914 -0.115 0.000 2.555 159 V HA 0.825 4.945 4.120 -0.001 0.000 0.302 159 V C -0.636 175.412 176.094 -0.078 0.000 1.038 159 V CA -0.765 61.446 62.300 -0.149 0.000 0.887 159 V CB 1.649 33.405 31.823 -0.112 0.000 0.991 159 V HN 0.822 nan 8.190 nan 0.000 0.434 160 A N 2.834 125.587 122.820 -0.112 0.000 2.359 160 A HA 0.832 5.151 4.320 -0.001 0.000 0.303 160 A C -0.039 177.541 177.584 -0.007 0.000 1.066 160 A CA -0.491 51.534 52.037 -0.020 0.000 0.730 160 A CB 1.503 20.501 19.000 -0.004 0.000 1.211 160 A HN 0.909 nan 8.150 nan 0.000 0.439 161 T N -0.768 113.801 114.554 0.026 0.000 2.928 161 T HA 0.615 4.964 4.350 -0.001 0.000 0.284 161 T C -0.873 173.881 174.700 0.090 0.000 1.008 161 T CA -0.500 61.589 62.100 -0.018 0.000 1.057 161 T CB 1.351 70.140 68.868 -0.131 0.000 1.018 161 T HN 0.768 nan 8.240 nan 0.000 0.493 162 Y N 2.051 122.280 120.300 -0.118 0.000 2.445 162 Y HA 0.362 4.911 4.550 -0.001 0.000 0.332 162 Y C -0.906 174.953 175.900 -0.069 0.000 1.037 162 Y CA -1.903 56.191 58.100 -0.011 0.000 1.296 162 Y CB -0.064 38.425 38.460 0.047 0.000 1.099 162 Y HN 0.866 nan 8.280 nan 0.000 0.496 163 H N 4.076 123.285 119.070 0.231 0.000 2.562 163 H HA 0.449 5.005 4.556 -0.001 0.000 0.352 163 H C 0.260 175.566 175.328 -0.037 0.000 1.125 163 H CA 0.266 56.356 56.048 0.070 0.000 1.379 163 H CB 0.657 30.466 29.762 0.079 0.000 1.464 163 H HN 0.552 nan 8.280 nan 0.000 0.563 164 R N 0.828 121.351 120.500 0.039 0.000 3.502 164 R HA -0.270 4.069 4.340 -0.001 0.000 0.266 164 R C 0.846 177.011 176.300 -0.224 0.000 1.077 164 R CA 0.421 56.487 56.100 -0.058 0.000 0.718 164 R CB -1.727 28.574 30.300 0.001 0.000 1.120 164 R HN 0.739 nan 8.270 nan 0.000 0.457 165 A N 0.377 122.922 122.820 -0.458 0.000 1.929 165 A HA 0.174 4.493 4.320 -0.001 0.000 0.216 165 A C 1.126 178.433 177.584 -0.462 0.000 1.176 165 A CA 1.366 52.857 52.037 -0.909 0.000 0.628 165 A CB 0.330 18.565 19.000 -1.276 0.000 0.816 165 A HN 0.461 nan 8.150 nan 0.000 0.444 166 I N -1.936 118.443 120.570 -0.319 0.000 2.828 166 I HA 0.323 4.492 4.170 -0.001 0.000 0.295 166 I C -1.587 174.395 176.117 -0.224 0.000 1.459 166 I CA -0.806 60.331 61.300 -0.273 0.000 1.015 166 I CB 1.911 39.635 38.000 -0.459 0.000 1.345 166 I HN 0.040 nan 8.210 nan 0.000 0.449 167 K N 7.802 128.096 120.400 -0.176 0.000 2.265 167 K HA 0.544 4.864 4.320 -0.001 0.000 0.267 167 K C -1.577 174.985 176.600 -0.063 0.000 0.994 167 K CA -0.633 55.517 56.287 -0.228 0.000 0.860 167 K CB 1.093 33.411 32.500 -0.303 0.000 1.099 167 K HN 0.463 nan 8.250 nan 0.000 0.448 168 I N 5.036 125.532 120.570 -0.123 0.000 2.382 168 I HA 0.159 4.328 4.170 -0.001 0.000 0.285 168 I C 0.379 176.523 176.117 0.046 0.000 1.007 168 I CA -0.368 60.973 61.300 0.068 0.000 1.142 168 I CB 1.022 39.144 38.000 0.203 0.000 1.289 168 I HN 0.758 nan 8.210 nan 0.000 0.453 169 T N 2.167 116.806 114.554 0.142 0.000 2.927 169 T HA 0.543 4.892 4.350 -0.001 0.000 0.286 169 T C 1.206 175.945 174.700 0.065 0.000 1.040 169 T CA -0.664 61.496 62.100 0.101 0.000 1.010 169 T CB 2.059 71.042 68.868 0.192 0.000 1.177 169 T HN 0.134 nan 8.240 nan 0.000 0.546 170 V N 0.719 120.654 119.914 0.034 0.000 2.515 170 V HA -0.055 4.064 4.120 -0.001 0.000 0.250 170 V C 1.918 177.993 176.094 -0.032 0.000 1.058 170 V CA 1.711 64.016 62.300 0.008 0.000 1.064 170 V CB -0.721 31.106 31.823 0.007 0.000 0.675 170 V HN 0.835 nan 8.190 nan 0.000 0.461 171 D N -0.530 119.845 120.400 -0.042 0.000 2.369 171 D HA 0.322 4.962 4.640 -0.001 0.000 0.231 171 D C 1.270 177.448 176.300 -0.202 0.000 0.967 171 D CA 1.489 55.430 54.000 -0.098 0.000 0.905 171 D CB 0.447 41.205 40.800 -0.070 0.000 1.044 171 D HN 0.489 nan 8.370 nan 0.000 0.487 172 G N 1.180 109.845 108.800 -0.226 0.000 2.685 172 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.387 172 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.387 172 G C -2.541 171.986 174.900 -0.623 0.000 1.324 172 G CA -0.848 43.895 45.100 -0.595 0.000 0.878 172 G HN 0.040 nan 8.290 nan 0.000 0.527 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 62.891 63.100 -0.348 0.000 0.800 173 P CB 0.000 31.556 31.700 -0.239 0.000 0.726