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 1hjb_1_F DATA FIRST_RESID 60 DATA SEQUENCE GELVRTDSPN FLCSVLPTHW RCNKTLPIAF KVVALGDVPD GTLVTVMAGN DATA SEQUENCE DENYSAELRN ATAAMKNQVA RFNDLRFVGR SGRGKSFTLT ITVFTNPPQV DATA SEQUENCE ATYHRAIKIT VDGPREPRRH 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 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 60 G C 0.000 174.898 174.900 -0.004 0.000 0.946 60 G CA 0.000 45.102 45.100 0.003 0.000 0.502 61 E N -0.722 119.478 120.200 -0.000 0.000 2.415 61 E HA 0.380 4.730 4.350 -0.000 0.000 0.262 61 E C -0.409 176.183 176.600 -0.012 0.000 1.038 61 E CA -0.120 56.277 56.400 -0.005 0.000 0.921 61 E CB 0.433 30.134 29.700 0.002 0.000 0.950 61 E HN 0.286 nan 8.360 nan 0.000 0.438 62 L N 3.112 124.318 121.223 -0.028 0.000 2.335 62 L HA 0.673 5.013 4.340 -0.000 0.000 0.268 62 L C -0.468 176.361 176.870 -0.068 0.000 1.016 62 L CA -0.701 54.108 54.840 -0.052 0.000 0.805 62 L CB 1.492 43.514 42.059 -0.062 0.000 1.311 62 L HN 0.389 nan 8.230 nan 0.000 0.456 63 V N -0.123 119.718 119.914 -0.122 0.000 3.087 63 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 63 V C -0.875 175.127 176.094 -0.153 0.000 1.187 63 V CA -0.805 61.408 62.300 -0.146 0.000 0.999 63 V CB 2.332 34.011 31.823 -0.240 0.000 1.049 63 V HN 0.700 nan 8.190 nan 0.000 0.431 64 R N 2.373 122.824 120.500 -0.080 0.000 2.641 64 R HA 0.540 4.880 4.340 -0.000 0.000 0.269 64 R C 0.306 176.594 176.300 -0.021 0.000 1.074 64 R CA 0.262 56.343 56.100 -0.030 0.000 1.133 64 R CB 0.876 31.182 30.300 0.010 0.000 1.029 64 R HN 0.929 nan 8.270 nan 0.000 0.488 65 T N -2.495 112.080 114.554 0.036 0.000 2.864 65 T HA 0.162 4.512 4.350 -0.000 0.000 0.276 65 T C 0.564 175.330 174.700 0.111 0.000 1.006 65 T CA -0.822 61.325 62.100 0.079 0.000 0.970 65 T CB 0.590 69.512 68.868 0.090 0.000 1.420 65 T HN 0.341 nan 8.240 nan 0.000 0.601 66 D N 0.747 121.218 120.400 0.118 0.000 2.178 66 D HA 0.064 4.704 4.640 -0.000 0.000 0.202 66 D C 1.095 177.461 176.300 0.110 0.000 0.974 66 D CA 0.946 55.023 54.000 0.128 0.000 0.841 66 D CB -0.277 40.599 40.800 0.126 0.000 0.953 66 D HN 0.470 nan 8.370 nan 0.000 0.478 67 S N 0.035 115.806 115.700 0.119 0.000 2.610 67 S HA 0.256 4.726 4.470 -0.000 0.000 0.273 67 S C -1.887 172.801 174.600 0.147 0.000 1.274 67 S CA -1.358 56.931 58.200 0.148 0.000 1.023 67 S CB 1.536 64.865 63.200 0.215 0.000 0.962 67 S HN -0.111 nan 8.310 nan 0.000 0.523 68 P HA 0.145 nan 4.420 nan 0.000 0.257 68 P C -0.004 177.310 177.300 0.023 0.000 1.241 68 P CA 0.269 63.407 63.100 0.063 0.000 0.816 68 P CB 0.044 31.770 31.700 0.042 0.000 1.150 69 N N -0.432 118.300 118.700 0.053 0.000 2.270 69 N HA 0.133 4.873 4.740 -0.000 0.000 0.198 69 N C -0.473 174.661 175.510 -0.628 0.000 1.117 69 N CA 0.350 53.265 53.050 -0.225 0.000 0.845 69 N CB 0.177 38.522 38.487 -0.235 0.000 0.980 69 N HN 0.172 nan 8.380 nan 0.000 0.486 70 F N 0.582 120.523 119.950 -0.015 0.000 2.601 70 F HA 0.521 5.048 4.527 -0.000 0.000 0.309 70 F C -0.353 175.421 175.800 -0.044 0.000 1.089 70 F CA -0.786 57.197 58.000 -0.029 0.000 0.940 70 F CB 1.668 40.657 39.000 -0.018 0.000 1.273 70 F HN -0.332 nan 8.300 nan 0.000 0.450 71 L N 2.214 123.492 121.223 0.092 0.000 2.333 71 L HA 0.864 5.204 4.340 -0.000 0.000 0.263 71 L C -0.883 175.965 176.870 -0.036 0.000 1.014 71 L CA -0.904 53.934 54.840 -0.003 0.000 0.820 71 L CB 2.332 44.364 42.059 -0.046 0.000 1.352 71 L HN 0.895 nan 8.230 nan 0.000 0.421 72 C N -1.834 117.404 119.300 -0.102 0.000 3.241 72 C HA 0.706 5.166 4.460 -0.000 0.000 0.312 72 C C 0.297 175.221 174.990 -0.110 0.000 1.350 72 C CA -0.855 58.074 59.018 -0.148 0.000 1.415 72 C CB 1.270 28.995 27.740 -0.025 0.000 1.770 72 C HN 0.794 nan 8.230 nan 0.000 0.466 73 S N 0.310 115.969 115.700 -0.070 0.000 2.569 73 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 73 S C -0.019 174.678 174.600 0.163 0.000 1.353 73 S CA -0.382 57.869 58.200 0.085 0.000 1.023 73 S CB 0.368 63.697 63.200 0.215 0.000 0.876 73 S HN 0.833 nan 8.310 nan 0.000 0.540 74 V N 3.276 123.258 119.914 0.112 0.000 2.334 74 V HA 0.237 4.357 4.120 -0.000 0.000 0.267 74 V C 0.274 176.461 176.094 0.155 0.000 1.040 74 V CA -0.306 62.077 62.300 0.138 0.000 0.866 74 V CB -0.117 31.753 31.823 0.078 0.000 1.019 74 V HN 0.605 nan 8.190 nan 0.000 0.468 75 L N 6.376 127.735 121.223 0.226 0.000 2.479 75 L HA 0.402 4.742 4.340 -0.000 0.000 0.248 75 L C -1.890 174.949 176.870 -0.052 0.000 1.205 75 L CA -1.576 53.281 54.840 0.029 0.000 0.817 75 L CB 0.412 42.445 42.059 -0.044 0.000 1.162 75 L HN 0.413 nan 8.230 nan 0.000 0.486 76 P HA 0.126 nan 4.420 nan 0.000 0.274 76 P C 0.212 177.464 177.300 -0.079 0.000 1.237 76 P CA -0.325 62.690 63.100 -0.142 0.000 0.793 76 P CB 0.608 32.151 31.700 -0.263 0.000 0.977 77 T N -1.170 113.380 114.554 -0.007 0.000 2.821 77 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 77 T C 0.485 175.220 174.700 0.059 0.000 1.046 77 T CA 1.366 63.473 62.100 0.013 0.000 1.139 77 T CB -0.509 68.386 68.868 0.045 0.000 0.871 77 T HN 0.593 nan 8.240 nan 0.000 0.454 78 H N -1.372 117.691 119.070 -0.012 0.000 3.128 78 H HA 0.327 4.883 4.556 -0.000 0.000 0.336 78 H C -1.862 173.572 175.328 0.176 0.000 1.026 78 H CA -0.923 55.123 56.048 -0.004 0.000 1.376 78 H CB 1.134 30.879 29.762 -0.029 0.000 1.882 78 H HN 0.266 nan 8.280 nan 0.000 0.479 79 W N 5.126 126.328 121.300 -0.164 0.000 3.017 79 W HA 0.432 5.092 4.660 0.000 0.000 0.341 79 W C -0.907 175.536 176.519 -0.128 0.000 1.180 79 W CA -1.029 56.169 57.345 -0.244 0.000 1.097 79 W CB 2.517 31.846 29.460 -0.218 0.000 1.468 79 W HN 0.539 nan 8.180 nan 0.000 0.584 80 R N 1.474 121.764 120.500 -0.351 0.000 2.457 80 R HA 0.384 4.724 4.340 -0.000 0.000 0.284 80 R C -0.152 176.132 176.300 -0.026 0.000 1.024 80 R CA -0.299 55.663 56.100 -0.229 0.000 1.025 80 R CB 0.822 30.878 30.300 -0.407 0.000 1.063 80 R HN 0.463 nan 8.270 nan 0.000 0.493 81 C N 2.484 121.788 119.300 0.007 0.000 2.775 81 C HA -0.048 4.412 4.460 -0.000 0.000 0.391 81 C C 1.401 176.441 174.990 0.084 0.000 1.295 81 C CA -0.122 58.940 59.018 0.074 0.000 2.119 81 C CB -0.393 27.375 27.740 0.048 0.000 2.705 81 C HN 1.042 nan 8.230 nan 0.000 0.710 82 N N 0.438 119.209 118.700 0.118 0.000 2.639 82 N HA -0.216 4.524 4.740 -0.000 0.000 0.247 82 N C -0.111 175.467 175.510 0.115 0.000 1.113 82 N CA 1.293 54.405 53.050 0.104 0.000 0.740 82 N CB -0.480 38.043 38.487 0.060 0.000 1.032 82 N HN 0.822 nan 8.380 nan 0.000 0.547 83 K N -0.646 119.858 120.400 0.173 0.000 2.118 83 K HA 0.339 4.659 4.320 -0.000 0.000 0.254 83 K C -0.412 176.413 176.600 0.376 0.000 0.961 83 K CA -0.507 55.894 56.287 0.190 0.000 0.876 83 K CB 0.977 33.474 32.500 -0.005 0.000 1.077 83 K HN -0.120 nan 8.250 nan 0.000 0.440 84 T N 3.285 118.045 114.554 0.343 0.000 2.897 84 T HA 0.234 4.584 4.350 -0.000 0.000 0.294 84 T C -0.073 174.873 174.700 0.411 0.000 1.004 84 T CA -0.422 61.864 62.100 0.311 0.000 1.106 84 T CB 0.288 69.275 68.868 0.198 0.000 0.949 84 T HN 0.370 nan 8.240 nan 0.000 0.520 85 L N 6.039 127.338 121.223 0.126 0.000 2.416 85 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 85 L C -0.582 176.196 176.870 -0.155 0.000 1.161 85 L CA -1.441 53.277 54.840 -0.204 0.000 0.845 85 L CB 0.460 42.426 42.059 -0.155 0.000 1.119 85 L HN 0.520 nan 8.230 nan 0.000 0.464 86 P HA -0.126 nan 4.420 nan 0.000 0.219 86 P C -0.177 177.079 177.300 -0.074 0.000 1.146 86 P CA 1.304 64.309 63.100 -0.158 0.000 0.808 86 P CB 0.009 31.541 31.700 -0.279 0.000 0.779 87 I N -4.573 115.945 120.570 -0.086 0.000 3.174 87 I HA 0.707 4.877 4.170 -0.000 0.000 0.313 87 I C -0.779 175.370 176.117 0.052 0.000 1.155 87 I CA -2.593 58.705 61.300 -0.005 0.000 0.977 87 I CB 0.839 38.840 38.000 0.002 0.000 1.248 87 I HN -0.213 nan 8.210 nan 0.000 0.453 88 A N 2.581 125.446 122.820 0.075 0.000 2.409 88 A HA 0.534 4.854 4.320 -0.000 0.000 0.267 88 A C -0.683 177.012 177.584 0.185 0.000 1.127 88 A CA -0.153 51.957 52.037 0.120 0.000 0.795 88 A CB -0.308 18.738 19.000 0.076 0.000 1.061 88 A HN 0.697 nan 8.150 nan 0.000 0.502 89 F N 3.014 123.031 119.950 0.111 0.000 2.421 89 F HA 0.448 4.975 4.527 -0.000 0.000 0.358 89 F C 0.260 176.203 175.800 0.238 0.000 1.115 89 F CA 0.027 58.121 58.000 0.156 0.000 1.160 89 F CB 0.582 39.673 39.000 0.152 0.000 1.123 89 F HN 0.528 nan 8.300 nan 0.000 0.508 90 K N 5.374 125.450 120.400 -0.541 0.000 2.371 90 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 90 K C -1.485 174.789 176.600 -0.544 0.000 0.934 90 K CA -1.104 54.923 56.287 -0.433 0.000 0.798 90 K CB 2.736 35.108 32.500 -0.212 0.000 1.204 90 K HN 0.314 nan 8.250 nan 0.000 0.427 91 V N 2.787 122.492 119.914 -0.347 0.000 2.435 91 V HA 0.316 4.436 4.120 -0.000 0.000 0.290 91 V C -0.667 175.384 176.094 -0.072 0.000 1.030 91 V CA -0.774 61.420 62.300 -0.176 0.000 0.881 91 V CB 1.769 33.559 31.823 -0.055 0.000 0.983 91 V HN 0.491 nan 8.190 nan 0.000 0.445 92 V N 4.542 124.444 119.914 -0.020 0.000 2.448 92 V HA 0.717 4.837 4.120 -0.000 0.000 0.295 92 V C 0.292 176.346 176.094 -0.066 0.000 1.025 92 V CA -0.624 61.649 62.300 -0.045 0.000 0.859 92 V CB 1.705 33.482 31.823 -0.077 0.000 0.988 92 V HN 0.944 nan 8.190 nan 0.000 0.431 93 A N 5.015 127.740 122.820 -0.157 0.000 2.260 93 A HA 0.682 5.002 4.320 -0.000 0.000 0.314 93 A C 0.711 178.073 177.584 -0.370 0.000 1.257 93 A CA -0.460 51.284 52.037 -0.488 0.000 0.871 93 A CB 0.590 19.366 19.000 -0.373 0.000 1.166 93 A HN 0.887 nan 8.150 nan 0.000 0.522 94 L N 2.954 123.922 121.223 -0.424 0.000 2.179 94 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 94 L C 1.928 178.667 176.870 -0.219 0.000 1.096 94 L CA 0.850 55.539 54.840 -0.252 0.000 0.779 94 L CB -0.713 41.222 42.059 -0.206 0.000 0.922 94 L HN 0.795 nan 8.230 nan 0.000 0.443 95 G N -0.626 108.003 108.800 -0.286 0.000 2.514 95 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.245 95 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.245 95 G C -0.776 174.041 174.900 -0.138 0.000 1.488 95 G CA -0.241 44.751 45.100 -0.181 0.000 1.063 95 G HN 0.081 nan 8.290 nan 0.000 0.557 96 D N -0.190 120.159 120.400 -0.084 0.000 2.460 96 D HA 0.367 5.007 4.640 -0.000 0.000 0.232 96 D C -0.851 175.435 176.300 -0.023 0.000 1.079 96 D CA -0.227 53.742 54.000 -0.052 0.000 0.864 96 D CB 1.297 42.077 40.800 -0.033 0.000 1.048 96 D HN -0.037 nan 8.370 nan 0.000 0.523 97 V N 6.451 126.354 119.914 -0.018 0.000 2.334 97 V HA 0.335 4.455 4.120 -0.000 0.000 0.281 97 V C -1.852 174.252 176.094 0.018 0.000 1.016 97 V CA -1.515 60.802 62.300 0.028 0.000 0.832 97 V CB 1.439 33.308 31.823 0.077 0.000 0.999 97 V HN 0.475 nan 8.190 nan 0.000 0.439 98 P HA 0.026 nan 4.420 nan 0.000 0.267 98 P C -0.479 176.829 177.300 0.013 0.000 1.201 98 P CA 0.006 63.114 63.100 0.013 0.000 0.775 98 P CB 0.908 32.619 31.700 0.019 0.000 0.854 99 D N 0.391 120.792 120.400 0.002 0.000 2.360 99 D HA 0.251 4.891 4.640 -0.000 0.000 0.242 99 D C 1.647 177.948 176.300 0.003 0.000 1.184 99 D CA 1.081 55.078 54.000 -0.005 0.000 0.930 99 D CB 0.318 41.110 40.800 -0.013 0.000 1.161 99 D HN 0.697 nan 8.370 nan 0.000 0.447 100 G N 0.560 109.358 108.800 -0.003 0.000 2.336 100 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.233 100 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.233 100 G C 0.565 175.478 174.900 0.023 0.000 1.053 100 G CA 0.429 45.533 45.100 0.007 0.000 0.625 100 G HN 0.596 nan 8.290 nan 0.000 0.511 101 T N 3.095 117.669 114.554 0.033 0.000 2.849 101 T HA 0.357 4.707 4.350 -0.000 0.000 0.289 101 T C 0.871 175.597 174.700 0.043 0.000 1.010 101 T CA 0.390 62.530 62.100 0.066 0.000 1.161 101 T CB 0.498 69.410 68.868 0.073 0.000 0.989 101 T HN 0.437 nan 8.240 nan 0.000 0.523 102 L N 3.680 124.963 121.223 0.099 0.000 2.371 102 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 102 L C -0.013 176.719 176.870 -0.230 0.000 1.124 102 L CA -0.795 54.047 54.840 0.004 0.000 0.816 102 L CB 0.840 42.995 42.059 0.160 0.000 1.129 102 L HN 0.341 nan 8.230 nan 0.000 0.448 103 V N 0.943 120.698 119.914 -0.265 0.000 2.656 103 V HA 0.623 4.742 4.120 -0.000 0.000 0.307 103 V C -0.056 175.957 176.094 -0.134 0.000 1.051 103 V CA -0.546 61.578 62.300 -0.293 0.000 0.893 103 V CB 2.026 33.749 31.823 -0.167 0.000 0.999 103 V HN 0.906 nan 8.190 nan 0.000 0.426 104 T N 1.160 115.582 114.554 -0.221 0.000 2.909 104 T HA 0.786 5.136 4.350 -0.000 0.000 0.299 104 T C -1.126 173.542 174.700 -0.054 0.000 1.073 104 T CA -0.726 61.334 62.100 -0.067 0.000 0.999 104 T CB 1.863 70.623 68.868 -0.182 0.000 1.098 104 T HN 0.942 nan 8.240 nan 0.000 0.477 105 V N 3.992 123.855 119.914 -0.086 0.000 2.769 105 V HA 0.875 4.995 4.120 -0.000 0.000 0.312 105 V C -1.298 174.690 176.094 -0.177 0.000 1.061 105 V CA -1.088 61.140 62.300 -0.121 0.000 0.931 105 V CB 1.781 33.515 31.823 -0.148 0.000 1.010 105 V HN 1.122 nan 8.190 nan 0.000 0.433 106 M N 4.978 124.489 119.600 -0.148 0.000 2.572 106 M HA 0.834 5.314 4.480 -0.000 0.000 0.299 106 M C -0.700 175.488 176.300 -0.188 0.000 1.205 106 M CA -0.569 54.634 55.300 -0.161 0.000 0.876 106 M CB 2.462 34.998 32.600 -0.106 0.000 1.728 106 M HN 0.831 nan 8.290 nan 0.000 0.458 107 A N 1.271 123.941 122.820 -0.250 0.000 2.311 107 A HA 0.875 5.195 4.320 -0.000 0.000 0.306 107 A C -0.283 176.938 177.584 -0.604 0.000 1.189 107 A CA -0.476 51.332 52.037 -0.381 0.000 0.791 107 A CB 0.793 19.616 19.000 -0.295 0.000 1.172 107 A HN 0.925 nan 8.150 nan 0.000 0.481 108 G N 0.741 109.220 108.800 -0.536 0.000 3.016 108 G HA2 0.667 4.627 3.960 -0.000 0.000 0.270 108 G HA3 0.667 4.627 3.960 -0.000 0.000 0.270 108 G C -0.813 173.750 174.900 -0.562 0.000 1.352 108 G CA -0.711 44.080 45.100 -0.516 0.000 1.060 108 G HN 0.843 nan 8.290 nan 0.000 0.538 109 N N -2.808 115.585 118.700 -0.512 0.000 3.501 109 N HA 0.134 4.874 4.740 -0.000 0.000 0.235 109 N C 0.148 175.369 175.510 -0.482 0.000 1.442 109 N CA -0.339 52.503 53.050 -0.347 0.000 0.872 109 N CB 0.847 39.276 38.487 -0.098 0.000 1.414 109 N HN 0.236 nan 8.380 nan 0.000 0.485 110 D N 0.436 120.693 120.400 -0.237 0.000 2.127 110 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 110 D C 0.946 177.182 176.300 -0.106 0.000 1.000 110 D CA 1.831 55.738 54.000 -0.154 0.000 0.839 110 D CB 0.134 40.911 40.800 -0.037 0.000 0.955 110 D HN 0.566 nan 8.370 nan 0.000 0.446 111 E N -0.273 119.904 120.200 -0.038 0.000 2.022 111 E HA -0.003 4.346 4.350 -0.000 0.000 0.190 111 E C 0.774 177.425 176.600 0.085 0.000 0.973 111 E CA -0.082 56.360 56.400 0.069 0.000 0.816 111 E CB 0.155 29.893 29.700 0.064 0.000 0.781 111 E HN 0.044 nan 8.360 nan 0.000 0.456 112 N N -0.226 118.484 118.700 0.016 0.000 2.513 112 N HA -0.041 4.699 4.740 -0.000 0.000 0.268 112 N C -0.268 175.148 175.510 -0.157 0.000 1.180 112 N CA 0.448 53.516 53.050 0.029 0.000 0.948 112 N CB 0.601 39.128 38.487 0.066 0.000 1.083 112 N HN 0.099 nan 8.380 nan 0.000 0.455 113 Y N 0.723 120.990 120.300 -0.056 0.000 2.503 113 Y HA 0.180 4.730 4.550 -0.000 0.000 0.277 113 Y C 0.980 176.806 175.900 -0.123 0.000 1.102 113 Y CA 0.246 58.298 58.100 -0.079 0.000 1.261 113 Y CB 0.645 39.078 38.460 -0.046 0.000 1.096 113 Y HN 0.410 nan 8.280 nan 0.000 0.546 114 S N 0.392 116.080 115.700 -0.021 0.000 2.397 114 S HA 0.592 5.062 4.470 -0.000 0.000 0.190 114 S C -0.821 173.732 174.600 -0.079 0.000 1.100 114 S CA -0.701 57.445 58.200 -0.090 0.000 1.150 114 S CB -0.509 62.674 63.200 -0.029 0.000 1.302 114 S HN 0.276 nan 8.310 nan 0.000 0.417 115 A N 2.895 125.631 122.820 -0.140 0.000 2.546 115 A HA 0.247 4.567 4.320 -0.000 0.000 0.243 115 A C 0.501 178.083 177.584 -0.004 0.000 1.063 115 A CA 0.183 52.219 52.037 -0.002 0.000 0.757 115 A CB -0.001 19.090 19.000 0.150 0.000 0.991 115 A HN 0.818 nan 8.150 nan 0.000 0.503 116 E N 1.950 122.165 120.200 0.025 0.000 2.529 116 E HA 0.224 4.574 4.350 -0.000 0.000 0.259 116 E C -0.663 175.923 176.600 -0.022 0.000 0.966 116 E CA 0.312 56.712 56.400 -0.001 0.000 0.937 116 E CB 0.201 29.912 29.700 0.018 0.000 0.923 116 E HN 0.573 nan 8.360 nan 0.000 0.468 117 L N 4.023 125.196 121.223 -0.085 0.000 2.256 117 L HA 0.613 4.953 4.340 -0.000 0.000 0.261 117 L C -0.075 176.714 176.870 -0.135 0.000 1.022 117 L CA -1.167 53.571 54.840 -0.170 0.000 0.828 117 L CB 1.986 43.855 42.059 -0.317 0.000 1.374 117 L HN 0.529 nan 8.230 nan 0.000 0.436 118 R N 1.311 121.710 120.500 -0.168 0.000 2.513 118 R HA 0.370 4.710 4.340 -0.000 0.000 0.301 118 R C -0.631 175.604 176.300 -0.108 0.000 0.968 118 R CA -0.697 55.345 56.100 -0.096 0.000 0.872 118 R CB 1.389 31.663 30.300 -0.043 0.000 1.177 118 R HN 0.661 nan 8.270 nan 0.000 0.444 119 N N 0.641 119.308 118.700 -0.054 0.000 2.850 119 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 119 N C 0.383 175.876 175.510 -0.029 0.000 1.060 119 N CA 1.076 54.127 53.050 0.001 0.000 0.825 119 N CB -1.035 37.477 38.487 0.042 0.000 1.132 119 N HN 0.813 nan 8.380 nan 0.000 0.564 120 A N -0.539 122.190 122.820 -0.152 0.000 2.292 120 A HA 0.075 4.395 4.320 -0.000 0.000 0.205 120 A C 0.799 178.407 177.584 0.039 0.000 1.243 120 A CA 1.122 52.985 52.037 -0.290 0.000 0.783 120 A CB -0.030 18.817 19.000 -0.255 0.000 0.760 120 A HN 0.281 nan 8.150 nan 0.000 0.498 121 T N -0.245 114.503 114.554 0.325 0.000 2.861 121 T HA 0.684 5.034 4.350 -0.000 0.000 0.287 121 T C -0.436 174.480 174.700 0.360 0.000 1.003 121 T CA 0.325 62.661 62.100 0.394 0.000 0.977 121 T CB 1.656 70.608 68.868 0.140 0.000 0.996 121 T HN 0.760 nan 8.240 nan 0.000 0.448 122 A N 1.696 124.514 122.820 -0.004 0.000 2.610 122 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 122 A C -1.234 176.192 177.584 -0.264 0.000 1.086 122 A CA -0.823 51.020 52.037 -0.324 0.000 0.677 122 A CB 1.103 19.503 19.000 -1.001 0.000 1.278 122 A HN 1.056 nan 8.150 nan 0.000 0.414 123 A N 0.635 123.334 122.820 -0.202 0.000 2.301 123 A HA 0.669 4.989 4.320 -0.000 0.000 0.312 123 A C -0.085 177.409 177.584 -0.149 0.000 1.182 123 A CA -0.462 51.497 52.037 -0.130 0.000 0.826 123 A CB 0.365 19.322 19.000 -0.072 0.000 1.134 123 A HN 1.287 nan 8.150 nan 0.000 0.501 124 M N 2.503 122.042 119.600 -0.102 0.000 2.217 124 M HA 0.291 4.771 4.480 -0.000 0.000 0.352 124 M C -0.244 176.018 176.300 -0.064 0.000 1.376 124 M CA 0.464 55.714 55.300 -0.084 0.000 1.107 124 M CB 0.094 32.675 32.600 -0.032 0.000 1.723 124 M HN 0.497 nan 8.290 nan 0.000 0.461 125 K N 4.138 124.495 120.400 -0.073 0.000 2.578 125 K HA 0.259 4.579 4.320 -0.000 0.000 0.250 125 K C -0.729 175.840 176.600 -0.053 0.000 0.955 125 K CA -0.189 56.064 56.287 -0.057 0.000 0.825 125 K CB 0.750 33.213 32.500 -0.062 0.000 1.151 125 K HN 0.771 nan 8.250 nan 0.000 0.432 126 N N 3.383 122.058 118.700 -0.041 0.000 2.740 126 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 126 N C -0.652 174.829 175.510 -0.049 0.000 1.062 126 N CA 1.402 54.428 53.050 -0.041 0.000 0.704 126 N CB -0.350 38.113 38.487 -0.040 0.000 0.968 126 N HN 0.714 nan 8.380 nan 0.000 0.547 127 Q N -4.449 115.323 119.800 -0.048 0.000 2.429 127 Q HA -0.171 4.169 4.340 -0.000 0.000 0.232 127 Q C -0.925 175.038 176.000 -0.061 0.000 0.724 127 Q CA 1.451 57.221 55.803 -0.056 0.000 1.287 127 Q CB -2.062 26.631 28.738 -0.074 0.000 1.429 127 Q HN 0.396 nan 8.270 nan 0.000 0.721 128 V N -0.285 119.588 119.914 -0.068 0.000 2.733 128 V HA 0.790 4.910 4.120 -0.000 0.000 0.306 128 V C -0.394 175.623 176.094 -0.129 0.000 1.084 128 V CA -0.459 61.788 62.300 -0.090 0.000 0.905 128 V CB 2.161 33.929 31.823 -0.092 0.000 1.010 128 V HN 0.210 nan 8.190 nan 0.000 0.424 129 A N 4.414 127.125 122.820 -0.181 0.000 2.412 129 A HA 0.658 4.978 4.320 -0.000 0.000 0.334 129 A C 0.032 177.372 177.584 -0.406 0.000 1.419 129 A CA -0.441 51.406 52.037 -0.317 0.000 0.930 129 A CB 0.220 18.987 19.000 -0.389 0.000 1.149 129 A HN 0.625 nan 8.150 nan 0.000 0.515 130 R N 2.164 122.485 120.500 -0.300 0.000 2.438 130 R HA 0.357 4.697 4.340 -0.000 0.000 0.287 130 R C -1.707 174.447 176.300 -0.243 0.000 1.077 130 R CA -0.451 55.529 56.100 -0.199 0.000 1.034 130 R CB 0.038 30.277 30.300 -0.102 0.000 0.993 130 R HN 0.448 nan 8.270 nan 0.000 0.459 131 F N 4.453 124.402 119.950 -0.001 0.000 2.411 131 F HA 0.246 4.773 4.527 -0.000 0.000 0.352 131 F C 0.708 176.544 175.800 0.060 0.000 1.123 131 F CA -0.936 57.097 58.000 0.055 0.000 1.044 131 F CB 1.163 40.259 39.000 0.160 0.000 1.135 131 F HN 0.453 nan 8.300 nan 0.000 0.461 132 N N 3.037 121.879 118.700 0.236 0.000 2.415 132 N HA 0.054 4.794 4.740 -0.000 0.000 0.250 132 N C -0.559 175.036 175.510 0.141 0.000 1.127 132 N CA -0.082 53.057 53.050 0.147 0.000 0.945 132 N CB 0.638 39.181 38.487 0.094 0.000 1.196 132 N HN 0.688 nan 8.380 nan 0.000 0.499 133 D N 0.594 121.072 120.400 0.131 0.000 3.278 133 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 133 D C -0.856 175.493 176.300 0.082 0.000 1.149 133 D CA 0.237 54.300 54.000 0.105 0.000 0.957 133 D CB -0.641 40.211 40.800 0.086 0.000 0.913 133 D HN 0.646 nan 8.370 nan 0.000 0.409 134 L N 2.351 123.616 121.223 0.069 0.000 2.418 134 L HA 0.645 4.985 4.340 -0.000 0.000 0.265 134 L C 0.205 177.050 176.870 -0.042 0.000 1.143 134 L CA 0.231 55.032 54.840 -0.066 0.000 0.809 134 L CB 0.926 42.875 42.059 -0.183 0.000 1.124 134 L HN 0.360 nan 8.230 nan 0.000 0.456 135 R N 3.063 123.475 120.500 -0.146 0.000 2.584 135 R HA 0.387 4.727 4.340 -0.000 0.000 0.276 135 R C -1.732 174.483 176.300 -0.142 0.000 1.046 135 R CA -0.564 55.536 56.100 -0.001 0.000 0.906 135 R CB 1.450 31.789 30.300 0.065 0.000 1.215 135 R HN 0.423 nan 8.270 nan 0.000 0.449 136 F N 2.398 122.375 119.950 0.046 0.000 2.335 136 F HA 0.199 4.726 4.527 -0.000 0.000 0.365 136 F C 1.274 177.122 175.800 0.080 0.000 1.122 136 F CA -0.490 57.555 58.000 0.075 0.000 1.151 136 F CB 1.051 40.104 39.000 0.088 0.000 1.282 136 F HN 0.259 nan 8.300 nan 0.000 0.513 137 V N 2.687 122.698 119.914 0.162 0.000 2.273 137 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 137 V C 1.746 177.928 176.094 0.146 0.000 1.035 137 V CA 1.355 63.730 62.300 0.124 0.000 1.013 137 V CB -0.772 31.091 31.823 0.067 0.000 0.652 137 V HN 0.809 nan 8.190 nan 0.000 0.452 138 G N 0.126 109.036 108.800 0.184 0.000 2.491 138 G HA2 0.284 4.244 3.960 -0.000 0.000 0.238 138 G HA3 0.284 4.244 3.960 -0.000 0.000 0.238 138 G C -0.080 174.955 174.900 0.225 0.000 1.277 138 G CA -0.229 44.992 45.100 0.201 0.000 0.851 138 G HN 0.238 nan 8.290 nan 0.000 0.573 139 R N -0.325 120.257 120.500 0.135 0.000 2.747 139 R HA 0.389 4.729 4.340 -0.000 0.000 0.278 139 R C 1.561 177.891 176.300 0.050 0.000 1.153 139 R CA 0.376 56.494 56.100 0.030 0.000 1.206 139 R CB 0.591 30.896 30.300 0.009 0.000 1.161 139 R HN 0.601 nan 8.270 nan 0.000 0.589 140 S N -1.289 114.318 115.700 -0.156 0.000 2.819 140 S HA 0.295 4.765 4.470 -0.000 0.000 0.249 140 S C 0.291 174.877 174.600 -0.022 0.000 1.030 140 S CA 0.090 58.223 58.200 -0.112 0.000 1.052 140 S CB -0.071 62.688 63.200 -0.735 0.000 1.017 140 S HN 0.985 nan 8.310 nan 0.000 0.576 141 G N 2.082 110.862 108.800 -0.033 0.000 2.892 141 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 141 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 141 G C -0.426 174.431 174.900 -0.071 0.000 1.244 141 G CA -0.350 44.732 45.100 -0.030 0.000 0.947 141 G HN 0.830 nan 8.290 nan 0.000 0.584 142 R N 1.386 121.845 120.500 -0.069 0.000 2.478 142 R HA 0.321 4.661 4.340 -0.000 0.000 0.281 142 R C 1.955 178.205 176.300 -0.085 0.000 0.939 142 R CA 2.402 58.450 56.100 -0.086 0.000 1.120 142 R CB -0.379 29.884 30.300 -0.061 0.000 0.885 142 R HN 2.506 nan 8.270 nan 0.000 0.415 143 G N 2.895 111.628 108.800 -0.112 0.000 2.216 143 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.269 143 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.269 143 G C -0.205 174.646 174.900 -0.081 0.000 0.981 143 G CA 1.219 46.261 45.100 -0.096 0.000 0.658 143 G HN 0.583 nan 8.290 nan 0.000 0.539 144 K N 0.329 120.681 120.400 -0.081 0.000 2.123 144 K HA 0.625 4.944 4.320 -0.000 0.000 0.259 144 K C -0.131 176.426 176.600 -0.072 0.000 0.960 144 K CA -0.457 55.800 56.287 -0.051 0.000 0.872 144 K CB 1.619 34.110 32.500 -0.014 0.000 1.079 144 K HN 0.126 nan 8.250 nan 0.000 0.440 145 S N 1.063 116.744 115.700 -0.032 0.000 2.718 145 S HA 0.485 4.955 4.470 -0.000 0.000 0.300 145 S C -0.477 174.209 174.600 0.143 0.000 1.117 145 S CA -0.770 57.408 58.200 -0.037 0.000 1.002 145 S CB 0.694 63.858 63.200 -0.060 0.000 1.092 145 S HN 0.346 nan 8.310 nan 0.000 0.542 146 F N 0.856 120.725 119.950 -0.135 0.000 2.377 146 F HA 0.391 4.918 4.527 -0.000 0.000 0.328 146 F C 0.575 176.288 175.800 -0.144 0.000 1.094 146 F CA -0.508 57.421 58.000 -0.118 0.000 1.093 146 F CB 1.513 40.460 39.000 -0.089 0.000 1.214 146 F HN 0.316 nan 8.300 nan 0.000 0.518 147 T N 4.233 118.776 114.554 -0.018 0.000 3.038 147 T HA 0.306 4.656 4.350 -0.000 0.000 0.344 147 T C -0.457 174.149 174.700 -0.156 0.000 1.054 147 T CA -0.625 61.415 62.100 -0.101 0.000 1.092 147 T CB 0.464 69.316 68.868 -0.026 0.000 1.031 147 T HN 0.370 nan 8.240 nan 0.000 0.482 148 L N 0.805 121.960 121.223 -0.115 0.000 2.421 148 L HA 0.790 5.130 4.340 -0.000 0.000 0.263 148 L C -0.060 176.760 176.870 -0.083 0.000 1.122 148 L CA -0.623 54.160 54.840 -0.095 0.000 0.804 148 L CB 0.454 42.493 42.059 -0.035 0.000 1.150 148 L HN 0.250 nan 8.230 nan 0.000 0.457 149 T N 3.356 117.862 114.554 -0.080 0.000 2.781 149 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 149 T C 0.149 174.824 174.700 -0.041 0.000 1.001 149 T CA -0.185 61.878 62.100 -0.062 0.000 0.950 149 T CB 0.214 69.049 68.868 -0.056 0.000 0.955 149 T HN 0.378 nan 8.240 nan 0.000 0.471 150 I N 4.031 124.584 120.570 -0.029 0.000 2.337 150 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 150 I C 0.379 176.423 176.117 -0.121 0.000 1.046 150 I CA -0.383 60.897 61.300 -0.034 0.000 1.324 150 I CB 0.570 38.568 38.000 -0.004 0.000 1.409 150 I HN 0.468 nan 8.210 nan 0.000 0.494 151 T N 5.847 120.319 114.554 -0.138 0.000 2.770 151 T HA 0.363 4.713 4.350 -0.000 0.000 0.297 151 T C 0.040 174.560 174.700 -0.299 0.000 0.997 151 T CA -0.512 61.488 62.100 -0.167 0.000 0.949 151 T CB 1.271 70.076 68.868 -0.104 0.000 0.941 151 T HN 0.177 nan 8.240 nan 0.000 0.457 152 V N 4.184 123.974 119.914 -0.207 0.000 2.498 152 V HA 0.323 4.443 4.120 -0.000 0.000 0.279 152 V C 0.117 176.320 176.094 0.181 0.000 1.048 152 V CA -0.593 61.625 62.300 -0.138 0.000 0.967 152 V CB 0.602 32.314 31.823 -0.184 0.000 0.988 152 V HN 0.917 nan 8.190 nan 0.000 0.473 153 F N 3.826 123.769 119.950 -0.012 0.000 2.640 153 F HA 0.187 4.714 4.527 -0.000 0.000 0.331 153 F C 1.349 177.156 175.800 0.012 0.000 1.200 153 F CA -0.812 57.188 58.000 -0.000 0.000 1.278 153 F CB 0.473 39.475 39.000 0.003 0.000 1.571 153 F HN 0.674 nan 8.300 nan 0.000 0.576 154 T N -2.418 112.257 114.554 0.201 0.000 2.924 154 T HA 0.181 4.531 4.350 -0.000 0.000 0.301 154 T C -0.143 174.601 174.700 0.073 0.000 1.120 154 T CA -0.820 61.354 62.100 0.122 0.000 0.940 154 T CB 1.442 70.382 68.868 0.121 0.000 1.591 154 T HN 0.350 nan 8.240 nan 0.000 0.578 155 N N 1.630 120.362 118.700 0.052 0.000 2.577 155 N HA 0.336 5.076 4.740 -0.000 0.000 0.275 155 N C -2.635 172.892 175.510 0.028 0.000 1.091 155 N CA -1.219 51.846 53.050 0.025 0.000 0.843 155 N CB 1.162 39.657 38.487 0.013 0.000 1.295 155 N HN 0.603 nan 8.380 nan 0.000 0.530 156 P HA 0.410 nan 4.420 nan 0.000 0.277 156 P C -2.874 174.453 177.300 0.044 0.000 1.240 156 P CA -1.032 62.081 63.100 0.021 0.000 0.798 156 P CB 0.531 32.241 31.700 0.017 0.000 0.979 157 P HA 0.069 nan 4.420 nan 0.000 0.269 157 P C -0.480 176.870 177.300 0.084 0.000 1.211 157 P CA 0.441 63.598 63.100 0.095 0.000 0.781 157 P CB 0.335 32.082 31.700 0.079 0.000 0.877 158 Q N -0.096 119.750 119.800 0.078 0.000 2.413 158 Q HA 0.709 5.049 4.340 -0.000 0.000 0.276 158 Q C -1.340 174.616 176.000 -0.073 0.000 1.099 158 Q CA -1.059 54.749 55.803 0.009 0.000 0.814 158 Q CB 2.373 31.117 28.738 0.010 0.000 1.379 158 Q HN 0.093 nan 8.270 nan 0.000 0.436 159 V N 0.426 120.290 119.914 -0.083 0.000 2.760 159 V HA 0.861 4.981 4.120 -0.000 0.000 0.309 159 V C -1.218 174.810 176.094 -0.109 0.000 1.077 159 V CA -0.661 61.578 62.300 -0.102 0.000 0.910 159 V CB 1.873 33.681 31.823 -0.025 0.000 1.008 159 V HN 0.875 nan 8.190 nan 0.000 0.424 160 A N 2.545 125.284 122.820 -0.136 0.000 2.435 160 A HA 0.926 5.246 4.320 -0.000 0.000 0.304 160 A C -0.542 177.020 177.584 -0.036 0.000 1.064 160 A CA -0.578 51.418 52.037 -0.068 0.000 0.727 160 A CB 2.167 21.114 19.000 -0.089 0.000 1.284 160 A HN 0.672 nan 8.150 nan 0.000 0.415 161 T N 1.606 116.148 114.554 -0.020 0.000 2.848 161 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 161 T C -1.759 172.922 174.700 -0.032 0.000 0.995 161 T CA -0.063 61.978 62.100 -0.098 0.000 0.970 161 T CB 0.807 69.501 68.868 -0.290 0.000 0.976 161 T HN 0.513 nan 8.240 nan 0.000 0.441 162 Y N 4.891 125.103 120.300 -0.147 0.000 2.491 162 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 162 Y C 0.041 175.878 175.900 -0.105 0.000 0.969 162 Y CA -1.480 56.593 58.100 -0.044 0.000 1.241 162 Y CB -0.160 38.329 38.460 0.049 0.000 1.105 162 Y HN 0.626 nan 8.280 nan 0.000 0.503 163 H N 5.271 124.419 119.070 0.131 0.000 2.615 163 H HA 0.286 4.842 4.556 -0.000 0.000 0.363 163 H C 0.278 175.520 175.328 -0.142 0.000 1.148 163 H CA 0.011 56.051 56.048 -0.013 0.000 1.401 163 H CB 0.735 30.515 29.762 0.031 0.000 1.461 163 H HN 0.613 nan 8.280 nan 0.000 0.588 164 R N 0.804 121.315 120.500 0.018 0.000 2.955 164 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 164 R C 0.689 176.846 176.300 -0.238 0.000 0.848 164 R CA 0.325 56.389 56.100 -0.060 0.000 0.586 164 R CB -1.247 29.047 30.300 -0.011 0.000 1.098 164 R HN 0.711 nan 8.270 nan 0.000 0.499 165 A N 1.097 123.672 122.820 -0.408 0.000 1.850 165 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 165 A C 1.145 178.488 177.584 -0.402 0.000 1.208 165 A CA 1.048 52.628 52.037 -0.762 0.000 0.609 165 A CB 0.384 18.844 19.000 -0.899 0.000 0.860 165 A HN 0.516 nan 8.150 nan 0.000 0.448 166 I N -1.763 118.639 120.570 -0.281 0.000 3.095 166 I HA 0.469 4.639 4.170 -0.000 0.000 0.310 166 I C -1.531 174.399 176.117 -0.311 0.000 1.196 166 I CA -0.932 60.186 61.300 -0.303 0.000 0.985 166 I CB 2.174 39.867 38.000 -0.511 0.000 1.250 166 I HN 0.118 nan 8.210 nan 0.000 0.446 167 K N 6.050 126.289 120.400 -0.268 0.000 2.274 167 K HA 0.515 4.835 4.320 -0.000 0.000 0.262 167 K C -1.373 175.065 176.600 -0.271 0.000 0.961 167 K CA -0.672 55.440 56.287 -0.292 0.000 0.833 167 K CB 1.192 33.579 32.500 -0.189 0.000 1.102 167 K HN 0.429 nan 8.250 nan 0.000 0.436 168 I N 5.205 125.492 120.570 -0.472 0.000 2.412 168 I HA 0.085 4.255 4.170 -0.000 0.000 0.279 168 I C 0.670 176.680 176.117 -0.179 0.000 1.063 168 I CA -0.335 60.775 61.300 -0.316 0.000 1.193 168 I CB 0.296 38.011 38.000 -0.475 0.000 1.370 168 I HN 0.715 nan 8.210 nan 0.000 0.479 169 T N 1.947 116.474 114.554 -0.045 0.000 2.884 169 T HA 0.504 4.854 4.350 -0.000 0.000 0.277 169 T C 1.214 175.909 174.700 -0.008 0.000 0.976 169 T CA -0.549 61.525 62.100 -0.044 0.000 0.956 169 T CB 2.137 70.990 68.868 -0.025 0.000 1.113 169 T HN 0.135 nan 8.240 nan 0.000 0.554 170 V N 0.734 120.638 119.914 -0.018 0.000 2.649 170 V HA 0.054 4.174 4.120 -0.000 0.000 0.248 170 V C 1.882 177.954 176.094 -0.038 0.000 1.054 170 V CA 1.293 63.580 62.300 -0.022 0.000 1.073 170 V CB -0.630 31.181 31.823 -0.020 0.000 0.699 170 V HN 0.807 nan 8.190 nan 0.000 0.463 171 D N -0.192 120.190 120.400 -0.030 0.000 2.327 171 D HA 0.313 4.953 4.640 -0.000 0.000 0.205 171 D C 1.321 177.557 176.300 -0.107 0.000 0.989 171 D CA 1.195 55.160 54.000 -0.058 0.000 0.873 171 D CB 0.303 41.081 40.800 -0.037 0.000 0.955 171 D HN 0.448 nan 8.370 nan 0.000 0.515 172 G N 0.987 109.768 108.800 -0.032 0.000 2.750 172 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.228 172 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.228 172 G C -2.551 172.173 174.900 -0.294 0.000 1.367 172 G CA -1.015 43.953 45.100 -0.220 0.000 0.871 172 G HN 0.025 nan 8.290 nan 0.000 0.560 173 P HA 0.346 nan 4.420 nan 0.000 0.266 173 P C 0.118 177.318 177.300 -0.167 0.000 1.195 173 P CA 0.464 63.365 63.100 -0.332 0.000 0.768 173 P CB 0.437 31.927 31.700 -0.350 0.000 0.838 174 R N 1.290 121.752 120.500 -0.063 0.000 2.771 174 R HA 0.324 4.664 4.340 -0.000 0.000 0.274 174 R C -0.440 175.841 176.300 -0.031 0.000 0.987 174 R CA -1.060 55.007 56.100 -0.055 0.000 0.908 174 R CB 1.643 31.922 30.300 -0.035 0.000 1.213 174 R HN 0.367 nan 8.270 nan 0.000 0.468 175 E N 3.838 124.018 120.200 -0.032 0.000 2.384 175 E HA 0.083 4.433 4.350 -0.000 0.000 0.266 175 E C -1.963 174.631 176.600 -0.010 0.000 1.012 175 E CA -1.252 55.136 56.400 -0.019 0.000 0.901 175 E CB 0.411 30.100 29.700 -0.019 0.000 0.967 175 E HN 0.172 nan 8.360 nan 0.000 0.435 176 P HA -0.007 nan 4.420 nan 0.000 0.266 176 P C -0.538 176.766 177.300 0.007 0.000 1.195 176 P CA -0.014 63.088 63.100 0.002 0.000 0.768 176 P CB 0.414 32.117 31.700 0.006 0.000 0.838 177 R N 2.983 123.489 120.500 0.010 0.000 2.538 177 R HA 0.010 4.350 4.340 -0.000 0.000 0.282 177 R C 0.870 177.197 176.300 0.045 0.000 1.009 177 R CA 0.324 56.437 56.100 0.023 0.000 1.063 177 R CB -0.082 30.230 30.300 0.019 0.000 0.945 177 R HN 0.468 nan 8.270 nan 0.000 0.414 178 R N 3.019 123.547 120.500 0.047 0.000 4.071 178 R HA 0.108 4.448 4.340 -0.000 0.000 0.220 178 R C 0.525 176.870 176.300 0.075 0.000 1.614 178 R CA -0.175 55.952 56.100 0.045 0.000 1.505 178 R CB -0.047 30.265 30.300 0.019 0.000 1.384 178 R HN 0.490 nan 8.270 nan 0.000 0.758 179 H N 0.000 119.065 119.070 -0.008 0.000 2.539 179 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 179 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 179 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496