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 1eao_1_B DATA FIRST_RESID 50 DATA SEQUENCE SMVEVLADHP GELVRTDSPN FLSSVLPTHW RSNKTLPIAF KVVALGDVPD DATA SEQUENCE GTLVTVMAGN DENYSAELRN ATAAMKNQVA RFNDLRFVGR SGRGKSFTLT DATA SEQUENCE ITVFTNPPQV ATYHRAIKIT VDGP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.576 174.600 -0.040 0.000 1.055 50 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 50 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 51 M N 1.873 121.448 119.600 -0.042 0.000 2.108 51 M HA -0.120 4.438 4.480 0.130 0.000 0.261 51 M C 2.063 178.345 176.300 -0.030 0.000 1.066 51 M CA 2.801 58.079 55.300 -0.038 0.000 1.107 51 M CB -0.511 32.066 32.600 -0.038 0.000 1.356 51 M HN 0.890 nan 8.290 nan 0.000 0.406 52 V N -1.837 118.060 119.914 -0.028 0.000 2.332 52 V HA -0.242 3.956 4.120 0.130 0.000 0.248 52 V C 1.701 177.778 176.094 -0.028 0.000 1.055 52 V CA 2.186 64.471 62.300 -0.025 0.000 1.038 52 V CB -1.266 30.544 31.823 -0.022 0.000 0.651 52 V HN 0.543 nan 8.190 nan 0.000 0.450 53 E N 0.490 120.671 120.200 -0.031 0.000 2.072 53 E HA -0.074 4.354 4.350 0.130 0.000 0.190 53 E C 2.375 178.950 176.600 -0.041 0.000 0.982 53 E CA 1.401 57.779 56.400 -0.036 0.000 0.803 53 E CB -0.196 29.483 29.700 -0.035 0.000 0.755 53 E HN 0.572 nan 8.360 nan 0.000 0.453 54 V N 1.730 121.623 119.914 -0.034 0.000 2.358 54 V HA -0.221 3.977 4.120 0.130 0.000 0.246 54 V C 2.332 178.414 176.094 -0.020 0.000 1.047 54 V CA 1.312 63.597 62.300 -0.027 0.000 1.035 54 V CB -0.389 31.421 31.823 -0.021 0.000 0.658 54 V HN 0.250 nan 8.190 nan 0.000 0.452 55 L N 0.146 121.357 121.223 -0.020 0.000 2.191 55 L HA -0.106 4.312 4.340 0.130 0.000 0.212 55 L C 2.414 179.275 176.870 -0.016 0.000 1.103 55 L CA 1.384 56.217 54.840 -0.013 0.000 0.769 55 L CB -0.536 41.514 42.059 -0.015 0.000 0.908 55 L HN 0.374 nan 8.230 nan 0.000 0.438 56 A N -1.244 121.556 122.820 -0.033 0.000 2.218 56 A HA -0.121 4.277 4.320 0.130 0.000 0.209 56 A C 1.772 179.302 177.584 -0.090 0.000 1.168 56 A CA 0.684 52.695 52.037 -0.044 0.000 0.804 56 A CB -0.228 18.748 19.000 -0.041 0.000 0.834 56 A HN 0.309 nan 8.150 nan 0.000 0.482 57 D N 0.341 120.668 120.400 -0.123 0.000 2.084 57 D HA -0.121 4.596 4.640 0.130 0.000 0.194 57 D C 0.057 176.040 176.300 -0.528 0.000 0.990 57 D CA 1.236 55.058 54.000 -0.296 0.000 0.826 57 D CB -0.119 40.542 40.800 -0.232 0.000 0.971 57 D HN 0.601 nan 8.370 nan 0.000 0.453 58 H N -0.967 118.102 119.070 -0.001 0.000 2.716 58 H HA 0.403 4.957 4.556 -0.003 0.000 0.260 58 H C -2.334 172.996 175.328 0.004 0.000 1.280 58 H CA -1.776 54.273 56.048 0.002 0.000 1.506 58 H CB 1.496 31.260 29.762 0.003 0.000 1.514 58 H HN 0.007 nan 8.280 nan 0.000 0.502 59 P HA -0.002 nan 4.420 nan 0.000 0.261 59 P C 1.169 178.505 177.300 0.060 0.000 1.183 59 P CA 1.353 64.480 63.100 0.046 0.000 0.761 59 P CB 0.739 32.455 31.700 0.027 0.000 0.785 60 G N 2.919 111.749 108.800 0.050 0.000 2.225 60 G HA2 -0.305 3.733 3.960 0.130 0.000 0.254 60 G HA3 -0.305 3.733 3.960 0.130 0.000 0.254 60 G C 0.999 175.934 174.900 0.059 0.000 0.988 60 G CA 0.123 45.254 45.100 0.052 0.000 0.625 60 G HN 0.551 nan 8.290 nan 0.000 0.527 61 E N -0.423 119.818 120.200 0.069 0.000 2.299 61 E HA 0.263 4.691 4.350 0.130 0.000 0.193 61 E C 0.917 177.548 176.600 0.051 0.000 0.998 61 E CA 0.368 56.804 56.400 0.060 0.000 0.851 61 E CB 0.245 29.980 29.700 0.058 0.000 0.795 61 E HN 0.516 nan 8.360 nan 0.000 0.492 62 L N 1.217 122.467 121.223 0.044 0.000 2.346 62 L HA 0.427 4.845 4.340 0.130 0.000 0.274 62 L C -0.389 176.471 176.870 -0.017 0.000 1.007 62 L CA -1.131 53.720 54.840 0.019 0.000 0.818 62 L CB 1.994 44.065 42.059 0.020 0.000 1.284 62 L HN -0.171 nan 8.230 nan 0.000 0.424 63 V N -0.383 119.489 119.914 -0.070 0.000 2.914 63 V HA 0.607 4.805 4.120 0.130 0.000 0.314 63 V C -0.206 175.762 176.094 -0.211 0.000 1.084 63 V CA -1.176 61.000 62.300 -0.208 0.000 0.963 63 V CB 1.806 33.341 31.823 -0.480 0.000 1.025 63 V HN 0.698 nan 8.190 nan 0.000 0.432 64 R N 1.284 121.656 120.500 -0.214 0.000 2.694 64 R HA 0.497 4.915 4.340 0.130 0.000 0.268 64 R C 0.699 176.912 176.300 -0.145 0.000 1.061 64 R CA 0.446 56.473 56.100 -0.122 0.000 1.133 64 R CB 0.747 31.008 30.300 -0.065 0.000 1.020 64 R HN 1.065 nan 8.270 nan 0.000 0.475 65 T N -2.638 111.906 114.554 -0.017 0.000 2.855 65 T HA 0.106 4.534 4.350 0.130 0.000 0.275 65 T C 0.640 175.369 174.700 0.048 0.000 1.022 65 T CA -0.578 61.544 62.100 0.036 0.000 0.977 65 T CB 0.715 69.654 68.868 0.118 0.000 1.559 65 T HN 0.642 nan 8.240 nan 0.000 0.600 66 D N -0.553 119.887 120.400 0.066 0.000 2.328 66 D HA 0.179 4.897 4.640 0.130 0.000 0.221 66 D C 0.400 176.741 176.300 0.068 0.000 1.072 66 D CA -0.288 53.746 54.000 0.056 0.000 0.850 66 D CB -0.232 40.596 40.800 0.047 0.000 0.922 66 D HN 0.374 nan 8.370 nan 0.000 0.516 67 S N 0.883 116.646 115.700 0.105 0.000 2.454 67 S HA 0.391 4.939 4.470 0.130 0.000 0.306 67 S C -1.838 172.812 174.600 0.083 0.000 1.100 67 S CA -1.539 56.738 58.200 0.128 0.000 1.087 67 S CB 1.798 65.159 63.200 0.268 0.000 1.019 67 S HN -0.185 nan 8.310 nan 0.000 0.480 68 P HA -0.030 nan 4.420 nan 0.000 0.228 68 P C 0.291 177.538 177.300 -0.088 0.000 1.151 68 P CA 0.838 63.926 63.100 -0.021 0.000 0.770 68 P CB 0.043 31.727 31.700 -0.026 0.000 0.786 69 N N -1.049 117.562 118.700 -0.149 0.000 2.280 69 N HA 0.113 4.931 4.740 0.130 0.000 0.192 69 N C -0.119 174.858 175.510 -0.889 0.000 1.109 69 N CA 0.382 53.147 53.050 -0.474 0.000 0.855 69 N CB 0.136 38.290 38.487 -0.555 0.000 0.974 69 N HN 0.220 nan 8.380 nan 0.000 0.482 70 F N 0.236 120.185 119.950 -0.002 0.000 2.569 70 F HA 0.494 5.098 4.527 0.128 0.000 0.312 70 F C -0.095 175.701 175.800 -0.006 0.000 1.109 70 F CA -0.863 57.137 58.000 0.001 0.000 0.919 70 F CB 1.770 40.780 39.000 0.017 0.000 1.211 70 F HN -0.364 nan 8.300 nan 0.000 0.446 71 L N 1.583 122.899 121.223 0.154 0.000 2.286 71 L HA 0.844 5.261 4.340 0.130 0.000 0.265 71 L C -0.250 176.665 176.870 0.074 0.000 1.012 71 L CA -0.866 54.018 54.840 0.073 0.000 0.818 71 L CB 2.301 44.371 42.059 0.019 0.000 1.337 71 L HN 0.742 nan 8.230 nan 0.000 0.438 72 S N -1.150 114.572 115.700 0.037 0.000 2.627 72 S HA 0.617 5.165 4.470 0.130 0.000 0.283 72 S C -0.441 174.160 174.600 0.002 0.000 1.127 72 S CA -0.595 57.599 58.200 -0.009 0.000 0.863 72 S CB 1.690 65.002 63.200 0.187 0.000 1.121 72 S HN 0.696 nan 8.310 nan 0.000 0.479 73 S N 0.485 116.129 115.700 -0.093 0.000 2.633 73 S HA 0.572 5.120 4.470 0.130 0.000 0.257 73 S C -0.020 174.726 174.600 0.243 0.000 1.265 73 S CA -0.609 57.609 58.200 0.030 0.000 0.980 73 S CB -0.043 63.139 63.200 -0.031 0.000 1.017 73 S HN 0.921 nan 8.310 nan 0.000 0.577 74 V N 1.347 121.390 119.914 0.214 0.000 2.427 74 V HA 0.432 4.630 4.120 0.130 0.000 0.286 74 V C -0.018 176.182 176.094 0.177 0.000 1.034 74 V CA -0.646 61.825 62.300 0.285 0.000 0.893 74 V CB 0.820 32.756 31.823 0.189 0.000 0.982 74 V HN 0.719 nan 8.190 nan 0.000 0.452 75 L N 5.432 126.744 121.223 0.148 0.000 2.352 75 L HA 0.565 4.983 4.340 0.130 0.000 0.269 75 L C -2.096 174.726 176.870 -0.079 0.000 1.034 75 L CA -1.867 52.909 54.840 -0.107 0.000 0.806 75 L CB 1.641 43.460 42.059 -0.401 0.000 1.244 75 L HN 0.455 nan 8.230 nan 0.000 0.447 76 P HA 0.032 nan 4.420 nan 0.000 0.268 76 P C 0.421 177.706 177.300 -0.026 0.000 1.208 76 P CA -0.210 62.811 63.100 -0.133 0.000 0.777 76 P CB 0.472 32.017 31.700 -0.258 0.000 0.875 77 T N -2.905 111.685 114.554 0.060 0.000 3.043 77 T HA -0.024 4.404 4.350 0.130 0.000 0.263 77 T C 0.426 175.194 174.700 0.113 0.000 1.094 77 T CA 0.741 62.881 62.100 0.067 0.000 1.127 77 T CB -0.455 68.450 68.868 0.062 0.000 0.905 77 T HN 0.607 nan 8.240 nan 0.000 0.490 78 H N -1.188 117.914 119.070 0.053 0.000 2.877 78 H HA 0.444 5.078 4.556 0.130 0.000 0.347 78 H C -1.996 173.479 175.328 0.244 0.000 1.042 78 H CA -1.213 54.875 56.048 0.067 0.000 1.276 78 H CB 1.457 31.239 29.762 0.033 0.000 1.681 78 H HN 0.323 nan 8.280 nan 0.000 0.521 79 W N 5.533 126.860 121.300 0.045 0.000 3.029 79 W HA 0.352 5.094 4.660 0.136 0.000 0.339 79 W C -1.122 175.379 176.519 -0.030 0.000 1.198 79 W CA -1.019 56.283 57.345 -0.072 0.000 1.148 79 W CB 2.345 31.756 29.460 -0.081 0.000 1.451 79 W HN 0.525 nan 8.180 nan 0.000 0.564 80 R N 2.336 122.512 120.500 -0.539 0.000 2.390 80 R HA 0.209 4.627 4.340 0.130 0.000 0.291 80 R C 0.201 176.448 176.300 -0.088 0.000 1.070 80 R CA 0.024 55.919 56.100 -0.343 0.000 1.014 80 R CB 1.380 31.380 30.300 -0.500 0.000 1.007 80 R HN 0.379 nan 8.270 nan 0.000 0.466 81 S N 3.622 119.332 115.700 0.016 0.000 2.546 81 S HA -0.054 4.494 4.470 0.130 0.000 0.290 81 S C 0.580 175.227 174.600 0.078 0.000 1.290 81 S CA 0.475 58.737 58.200 0.103 0.000 1.069 81 S CB 0.226 63.483 63.200 0.094 0.000 0.846 81 S HN 0.954 nan 8.310 nan 0.000 0.495 82 N N 1.171 119.953 118.700 0.136 0.000 2.863 82 N HA -0.206 4.612 4.740 0.130 0.000 0.245 82 N C -0.423 175.153 175.510 0.110 0.000 1.001 82 N CA 1.616 54.730 53.050 0.107 0.000 0.901 82 N CB -1.299 37.225 38.487 0.061 0.000 1.124 82 N HN 0.862 nan 8.380 nan 0.000 0.582 83 K N 0.567 121.046 120.400 0.132 0.000 2.205 83 K HA 0.260 4.658 4.320 0.130 0.000 0.279 83 K C -0.339 176.479 176.600 0.363 0.000 1.027 83 K CA -0.151 56.221 56.287 0.142 0.000 0.932 83 K CB 0.507 32.937 32.500 -0.118 0.000 1.032 83 K HN 0.082 nan 8.250 nan 0.000 0.466 84 T N 4.175 118.898 114.554 0.281 0.000 2.946 84 T HA 0.026 4.454 4.350 0.130 0.000 0.311 84 T C 0.297 175.232 174.700 0.392 0.000 1.063 84 T CA 0.003 62.265 62.100 0.270 0.000 1.139 84 T CB 0.165 69.138 68.868 0.176 0.000 0.994 84 T HN 0.404 nan 8.240 nan 0.000 0.547 85 L N 5.752 127.093 121.223 0.197 0.000 2.290 85 L HA 0.226 4.644 4.340 0.130 0.000 0.284 85 L C -1.069 175.806 176.870 0.009 0.000 1.078 85 L CA -1.856 52.974 54.840 -0.018 0.000 0.815 85 L CB 1.017 43.026 42.059 -0.083 0.000 1.162 85 L HN 0.521 nan 8.230 nan 0.000 0.435 86 P HA -0.012 nan 4.420 nan 0.000 0.219 86 P C 0.164 177.463 177.300 -0.002 0.000 1.150 86 P CA 1.142 64.254 63.100 0.021 0.000 0.814 86 P CB 0.343 32.058 31.700 0.025 0.000 0.787 87 I N -0.143 120.404 120.570 -0.038 0.000 2.354 87 I HA 0.349 4.597 4.170 0.130 0.000 0.286 87 I C 0.184 176.314 176.117 0.022 0.000 1.007 87 I CA -1.360 59.935 61.300 -0.010 0.000 1.167 87 I CB 1.451 39.439 38.000 -0.019 0.000 1.320 87 I HN -0.150 nan 8.210 nan 0.000 0.458 88 A N 6.398 129.247 122.820 0.048 0.000 2.540 88 A HA 0.085 4.483 4.320 0.130 0.000 0.239 88 A C -0.398 177.276 177.584 0.151 0.000 1.061 88 A CA 0.143 52.240 52.037 0.101 0.000 0.758 88 A CB -0.016 19.038 19.000 0.091 0.000 0.991 88 A HN 0.569 nan 8.150 nan 0.000 0.502 89 F N 2.070 122.041 119.950 0.035 0.000 2.484 89 F HA 0.418 5.029 4.527 0.139 0.000 0.360 89 F C 0.450 176.362 175.800 0.186 0.000 1.101 89 F CA 0.424 58.430 58.000 0.011 0.000 1.251 89 F CB 0.599 39.491 39.000 -0.180 0.000 1.132 89 F HN 0.537 nan 8.300 nan 0.000 0.570 90 K N 4.642 124.692 120.400 -0.583 0.000 2.427 90 K HA 0.612 5.010 4.320 0.130 0.000 0.252 90 K C -1.631 174.648 176.600 -0.536 0.000 0.931 90 K CA -1.001 55.086 56.287 -0.333 0.000 0.793 90 K CB 2.563 34.970 32.500 -0.154 0.000 1.211 90 K HN 0.333 nan 8.250 nan 0.000 0.426 91 V N 2.938 122.742 119.914 -0.184 0.000 2.417 91 V HA 0.354 4.552 4.120 0.130 0.000 0.291 91 V C -0.602 175.522 176.094 0.051 0.000 1.024 91 V CA -0.868 61.399 62.300 -0.056 0.000 0.861 91 V CB 1.704 33.569 31.823 0.069 0.000 0.985 91 V HN 0.466 nan 8.190 nan 0.000 0.436 92 V N 4.239 124.211 119.914 0.096 0.000 2.409 92 V HA 0.712 4.910 4.120 0.130 0.000 0.291 92 V C 0.433 176.619 176.094 0.153 0.000 1.020 92 V CA -0.623 61.733 62.300 0.093 0.000 0.848 92 V CB 1.700 33.544 31.823 0.035 0.000 0.990 92 V HN 0.968 nan 8.190 nan 0.000 0.430 93 A N 4.871 127.760 122.820 0.114 0.000 2.331 93 A HA 0.708 5.106 4.320 0.130 0.000 0.283 93 A C 0.589 178.087 177.584 -0.143 0.000 1.142 93 A CA -0.319 51.688 52.037 -0.049 0.000 0.812 93 A CB 0.519 19.546 19.000 0.044 0.000 1.074 93 A HN 0.907 nan 8.150 nan 0.000 0.497 94 L N 2.566 123.622 121.223 -0.278 0.000 2.556 94 L HA 0.206 4.624 4.340 0.130 0.000 0.226 94 L C 1.581 178.344 176.870 -0.178 0.000 1.089 94 L CA 0.412 55.139 54.840 -0.188 0.000 0.864 94 L CB -0.205 41.748 42.059 -0.178 0.000 1.067 94 L HN 0.790 nan 8.230 nan 0.000 0.477 95 G N -0.830 107.825 108.800 -0.242 0.000 2.535 95 G HA2 0.206 4.244 3.960 0.130 0.000 0.303 95 G HA3 0.206 4.244 3.960 0.130 0.000 0.303 95 G C -0.978 173.864 174.900 -0.098 0.000 1.237 95 G CA -0.487 44.519 45.100 -0.157 0.000 0.986 95 G HN -0.059 nan 8.290 nan 0.000 0.494 96 D N 0.159 120.525 120.400 -0.056 0.000 2.338 96 D HA 0.337 5.055 4.640 0.130 0.000 0.255 96 D C -0.170 176.129 176.300 -0.002 0.000 1.237 96 D CA 0.225 54.211 54.000 -0.024 0.000 0.883 96 D CB 1.452 42.243 40.800 -0.015 0.000 1.087 96 D HN -0.001 nan 8.370 nan 0.000 0.485 97 V N 4.940 124.865 119.914 0.018 0.000 2.448 97 V HA 0.310 4.508 4.120 0.130 0.000 0.295 97 V C -2.099 174.021 176.094 0.043 0.000 1.025 97 V CA -1.858 60.476 62.300 0.057 0.000 0.859 97 V CB 1.894 33.787 31.823 0.117 0.000 0.988 97 V HN 0.348 nan 8.190 nan 0.000 0.431 98 P HA 0.122 nan 4.420 nan 0.000 0.268 98 P C -0.550 176.767 177.300 0.028 0.000 1.205 98 P CA -0.271 62.846 63.100 0.029 0.000 0.771 98 P CB 0.335 32.052 31.700 0.028 0.000 0.858 99 D N 1.692 122.102 120.400 0.016 0.000 2.525 99 D HA 0.201 4.919 4.640 0.130 0.000 0.235 99 D C 1.662 177.966 176.300 0.007 0.000 1.137 99 D CA 2.042 56.047 54.000 0.009 0.000 0.868 99 D CB -0.066 40.735 40.800 0.002 0.000 1.180 99 D HN 0.679 nan 8.370 nan 0.000 0.465 100 G N 1.770 110.570 108.800 0.000 0.000 2.195 100 G HA2 -0.286 3.752 3.960 0.130 0.000 0.246 100 G HA3 -0.286 3.752 3.960 0.130 0.000 0.246 100 G C 0.600 175.505 174.900 0.008 0.000 0.984 100 G CA 0.328 45.425 45.100 -0.005 0.000 0.633 100 G HN 0.612 nan 8.290 nan 0.000 0.525 101 T N 2.332 116.904 114.554 0.029 0.000 2.867 101 T HA 0.447 4.875 4.350 0.130 0.000 0.297 101 T C 0.973 175.710 174.700 0.062 0.000 0.989 101 T CA 0.171 62.308 62.100 0.061 0.000 1.159 101 T CB 0.865 69.784 68.868 0.084 0.000 0.928 101 T HN 0.364 nan 8.240 nan 0.000 0.538 102 L N 3.397 124.675 121.223 0.092 0.000 2.418 102 L HA 0.586 5.004 4.340 0.130 0.000 0.265 102 L C -0.151 176.865 176.870 0.243 0.000 1.143 102 L CA -0.740 54.155 54.840 0.092 0.000 0.809 102 L CB 0.876 42.934 42.059 -0.001 0.000 1.124 102 L HN 0.319 nan 8.230 nan 0.000 0.456 103 V N 0.370 120.389 119.914 0.176 0.000 2.686 103 V HA 0.492 4.690 4.120 0.130 0.000 0.306 103 V C -0.124 176.167 176.094 0.329 0.000 1.065 103 V CA -0.600 61.840 62.300 0.232 0.000 0.894 103 V CB 2.115 34.019 31.823 0.136 0.000 1.004 103 V HN 0.916 nan 8.190 nan 0.000 0.424 104 T N 1.164 115.955 114.554 0.396 0.000 2.924 104 T HA 0.880 5.308 4.350 0.130 0.000 0.291 104 T C -0.526 174.325 174.700 0.251 0.000 1.045 104 T CA -0.748 61.574 62.100 0.370 0.000 1.015 104 T CB 1.959 71.029 68.868 0.336 0.000 1.103 104 T HN 1.017 nan 8.240 nan 0.000 0.496 105 V N -0.268 119.726 119.914 0.134 0.000 2.864 105 V HA 0.820 5.018 4.120 0.130 0.000 0.314 105 V C -0.589 175.467 176.094 -0.064 0.000 1.073 105 V CA -1.129 61.148 62.300 -0.037 0.000 0.956 105 V CB 1.739 33.404 31.823 -0.263 0.000 1.023 105 V HN 1.052 nan 8.190 nan 0.000 0.435 106 M N 2.642 122.202 119.600 -0.066 0.000 2.518 106 M HA 0.820 5.378 4.480 0.130 0.000 0.300 106 M C -0.681 175.569 176.300 -0.083 0.000 1.175 106 M CA -0.629 54.627 55.300 -0.072 0.000 0.890 106 M CB 2.517 35.100 32.600 -0.029 0.000 1.710 106 M HN 1.078 nan 8.290 nan 0.000 0.453 107 A N 1.667 124.404 122.820 -0.138 0.000 2.355 107 A HA 1.007 5.405 4.320 0.130 0.000 0.317 107 A C -0.470 176.927 177.584 -0.312 0.000 1.094 107 A CA -0.379 51.550 52.037 -0.181 0.000 0.764 107 A CB 1.715 20.579 19.000 -0.227 0.000 1.230 107 A HN 0.943 nan 8.150 nan 0.000 0.448 108 G N 0.879 109.573 108.800 -0.176 0.000 2.506 108 G HA2 0.574 4.612 3.960 0.130 0.000 0.292 108 G HA3 0.574 4.612 3.960 0.130 0.000 0.292 108 G C -1.319 173.763 174.900 0.304 0.000 1.425 108 G CA -0.123 44.948 45.100 -0.048 0.000 0.788 108 G HN 1.302 nan 8.290 nan 0.000 0.490 109 N N -1.934 116.990 118.700 0.373 0.000 3.439 109 N HA 0.362 5.180 4.740 0.130 0.000 0.343 109 N C 0.486 176.166 175.510 0.283 0.000 1.597 109 N CA 0.097 53.337 53.050 0.316 0.000 0.733 109 N CB 0.340 39.001 38.487 0.291 0.000 1.973 109 N HN 0.421 nan 8.380 nan 0.000 0.646 110 D N -1.174 119.348 120.400 0.203 0.000 2.347 110 D HA -0.057 4.661 4.640 0.130 0.000 0.215 110 D C 0.497 176.851 176.300 0.090 0.000 0.976 110 D CA 1.083 55.208 54.000 0.208 0.000 0.884 110 D CB -0.012 40.867 40.800 0.132 0.000 0.915 110 D HN 0.733 nan 8.370 nan 0.000 0.526 111 E N -0.818 119.398 120.200 0.027 0.000 2.340 111 E HA 0.058 4.486 4.350 0.130 0.000 0.198 111 E C 0.067 176.581 176.600 -0.143 0.000 0.961 111 E CA -0.017 56.343 56.400 -0.067 0.000 0.905 111 E CB 0.350 30.048 29.700 -0.004 0.000 0.884 111 E HN 0.003 nan 8.360 nan 0.000 0.491 112 N N -0.194 118.478 118.700 -0.046 0.000 2.581 112 N HA 0.084 4.902 4.740 0.130 0.000 0.279 112 N C -0.596 174.951 175.510 0.062 0.000 1.124 112 N CA -0.248 52.780 53.050 -0.036 0.000 0.833 112 N CB 0.375 38.920 38.487 0.097 0.000 1.338 112 N HN 0.020 nan 8.380 nan 0.000 0.533 113 Y N 1.026 121.338 120.300 0.020 0.000 2.439 113 Y HA -0.004 4.624 4.550 0.130 0.000 0.292 113 Y C 1.086 176.962 175.900 -0.040 0.000 1.130 113 Y CA 0.209 58.311 58.100 0.002 0.000 1.254 113 Y CB 0.562 39.026 38.460 0.006 0.000 1.000 113 Y HN 0.438 nan 8.280 nan 0.000 0.554 114 S N 0.461 116.207 115.700 0.076 0.000 2.383 114 S HA 0.632 5.180 4.470 0.130 0.000 0.196 114 S C -0.652 173.893 174.600 -0.092 0.000 1.364 114 S CA -0.845 57.344 58.200 -0.019 0.000 1.212 114 S CB -0.102 63.109 63.200 0.017 0.000 1.171 114 S HN 0.238 nan 8.310 nan 0.000 0.456 115 A N 2.721 125.399 122.820 -0.236 0.000 2.371 115 A HA 0.486 4.884 4.320 0.130 0.000 0.257 115 A C 0.351 177.827 177.584 -0.181 0.000 1.089 115 A CA -0.410 51.462 52.037 -0.276 0.000 0.794 115 A CB 0.207 18.754 19.000 -0.754 0.000 1.029 115 A HN 0.863 nan 8.150 nan 0.000 0.488 116 E N 1.258 121.407 120.200 -0.085 0.000 2.415 116 E HA 0.328 4.756 4.350 0.130 0.000 0.263 116 E C -0.895 175.659 176.600 -0.076 0.000 0.995 116 E CA 0.145 56.510 56.400 -0.057 0.000 0.915 116 E CB 0.224 29.915 29.700 -0.014 0.000 0.951 116 E HN 0.536 nan 8.360 nan 0.000 0.449 117 L N 3.368 124.525 121.223 -0.110 0.000 2.303 117 L HA 0.622 5.040 4.340 0.130 0.000 0.266 117 L C -0.206 176.601 176.870 -0.106 0.000 1.011 117 L CA -1.237 53.502 54.840 -0.168 0.000 0.818 117 L CB 1.782 43.680 42.059 -0.268 0.000 1.326 117 L HN 0.398 nan 8.230 nan 0.000 0.435 118 R N 1.026 121.458 120.500 -0.113 0.000 2.599 118 R HA 0.404 4.822 4.340 0.130 0.000 0.295 118 R C -0.779 175.493 176.300 -0.047 0.000 0.963 118 R CA -0.479 55.588 56.100 -0.055 0.000 0.883 118 R CB 0.747 31.034 30.300 -0.022 0.000 1.171 118 R HN 0.642 nan 8.270 nan 0.000 0.450 119 N N 2.156 120.854 118.700 -0.003 0.000 2.727 119 N HA -0.195 4.623 4.740 0.130 0.000 0.251 119 N C -0.747 174.837 175.510 0.123 0.000 1.040 119 N CA 1.095 54.173 53.050 0.047 0.000 0.712 119 N CB -1.130 37.389 38.487 0.054 0.000 0.912 119 N HN 0.648 nan 8.380 nan 0.000 0.545 120 A N -0.966 121.910 122.820 0.093 0.000 2.415 120 A HA 0.295 4.693 4.320 0.130 0.000 0.248 120 A C 0.604 178.398 177.584 0.350 0.000 1.299 120 A CA 0.386 52.509 52.037 0.144 0.000 0.899 120 A CB 0.455 19.436 19.000 -0.031 0.000 0.997 120 A HN 0.231 nan 8.150 nan 0.000 0.506 121 T N 0.277 114.998 114.554 0.278 0.000 2.876 121 T HA 0.711 5.139 4.350 0.130 0.000 0.289 121 T C -0.293 174.300 174.700 -0.179 0.000 1.014 121 T CA 0.156 62.339 62.100 0.139 0.000 0.986 121 T CB 1.735 70.621 68.868 0.030 0.000 1.021 121 T HN 0.598 nan 8.240 nan 0.000 0.458 122 A N 1.534 124.071 122.820 -0.471 0.000 2.569 122 A HA 0.991 5.389 4.320 0.130 0.000 0.290 122 A C -1.334 176.054 177.584 -0.326 0.000 1.136 122 A CA -0.934 50.715 52.037 -0.648 0.000 0.710 122 A CB 1.369 19.489 19.000 -1.466 0.000 1.303 122 A HN 1.108 nan 8.150 nan 0.000 0.413 123 A N 0.992 123.666 122.820 -0.244 0.000 2.355 123 A HA 0.672 5.070 4.320 0.130 0.000 0.317 123 A C -0.180 177.345 177.584 -0.097 0.000 1.094 123 A CA -0.583 51.380 52.037 -0.122 0.000 0.764 123 A CB 0.684 19.631 19.000 -0.087 0.000 1.230 123 A HN 0.771 nan 8.150 nan 0.000 0.448 124 M N 1.680 121.255 119.600 -0.042 0.000 2.239 124 M HA 0.196 4.754 4.480 0.130 0.000 0.348 124 M C -0.121 176.169 176.300 -0.016 0.000 1.239 124 M CA 0.594 55.886 55.300 -0.013 0.000 1.114 124 M CB 0.287 32.904 32.600 0.030 0.000 1.641 124 M HN 0.686 nan 8.290 nan 0.000 0.453 125 K N 3.469 123.860 120.400 -0.016 0.000 2.565 125 K HA 0.278 4.676 4.320 0.130 0.000 0.249 125 K C -0.597 176.000 176.600 -0.004 0.000 0.958 125 K CA -0.222 56.058 56.287 -0.012 0.000 0.806 125 K CB 0.738 33.226 32.500 -0.021 0.000 1.194 125 K HN 0.627 nan 8.250 nan 0.000 0.434 126 N N 4.779 123.479 118.700 -0.000 0.000 2.714 126 N HA -0.198 4.620 4.740 0.130 0.000 0.252 126 N C -0.825 174.688 175.510 0.006 0.000 1.014 126 N CA 1.361 54.413 53.050 0.002 0.000 0.735 126 N CB -0.511 37.977 38.487 0.000 0.000 0.924 126 N HN 0.796 nan 8.380 nan 0.000 0.540 127 Q N -4.950 114.857 119.800 0.013 0.000 2.424 127 Q HA -0.193 4.225 4.340 0.130 0.000 0.234 127 Q C -0.457 175.562 176.000 0.032 0.000 0.748 127 Q CA 1.169 56.986 55.803 0.023 0.000 1.286 127 Q CB -1.996 26.746 28.738 0.007 0.000 1.494 127 Q HN 0.458 nan 8.270 nan 0.000 0.683 128 V N -0.037 119.888 119.914 0.018 0.000 2.588 128 V HA 0.820 5.018 4.120 0.130 0.000 0.304 128 V C -0.042 176.046 176.094 -0.011 0.000 1.042 128 V CA -0.409 61.898 62.300 0.011 0.000 0.877 128 V CB 2.090 33.913 31.823 -0.001 0.000 0.996 128 V HN 0.239 nan 8.190 nan 0.000 0.425 129 A N 4.831 127.641 122.820 -0.017 0.000 2.273 129 A HA 0.689 5.087 4.320 0.130 0.000 0.320 129 A C -0.053 177.464 177.584 -0.110 0.000 1.358 129 A CA -0.547 51.433 52.037 -0.095 0.000 0.910 129 A CB 0.313 19.255 19.000 -0.097 0.000 1.159 129 A HN 0.822 nan 8.150 nan 0.000 0.526 130 R N 2.972 123.394 120.500 -0.130 0.000 2.255 130 R HA 0.479 4.897 4.340 0.130 0.000 0.326 130 R C -1.579 174.654 176.300 -0.111 0.000 0.986 130 R CA -0.451 55.625 56.100 -0.041 0.000 0.847 130 R CB 0.352 30.639 30.300 -0.021 0.000 1.111 130 R HN 0.517 nan 8.270 nan 0.000 0.452 131 F N 4.008 123.972 119.950 0.024 0.000 2.438 131 F HA 0.100 4.702 4.527 0.126 0.000 0.360 131 F C 1.532 177.353 175.800 0.034 0.000 1.118 131 F CA -0.297 57.732 58.000 0.048 0.000 1.164 131 F CB 0.889 39.956 39.000 0.112 0.000 1.131 131 F HN 0.639 nan 8.300 nan 0.000 0.527 132 N N 1.536 120.301 118.700 0.108 0.000 2.309 132 N HA -0.171 4.647 4.740 0.130 0.000 0.182 132 N C 0.173 175.740 175.510 0.094 0.000 1.018 132 N CA 1.343 54.438 53.050 0.077 0.000 0.876 132 N CB 0.103 38.609 38.487 0.032 0.000 0.972 132 N HN 0.620 nan 8.380 nan 0.000 0.434 133 D N -0.872 119.597 120.400 0.115 0.000 3.671 133 D HA 0.055 4.773 4.640 0.130 0.000 0.291 133 D C -1.470 174.875 176.300 0.074 0.000 1.373 133 D CA -0.469 53.584 54.000 0.088 0.000 0.753 133 D CB -0.530 40.308 40.800 0.063 0.000 1.338 133 D HN 0.081 nan 8.370 nan 0.000 0.690 134 L N 1.475 122.747 121.223 0.082 0.000 2.499 134 L HA 0.389 4.807 4.340 0.130 0.000 0.273 134 L C -0.330 176.477 176.870 -0.104 0.000 1.195 134 L CA 0.869 55.674 54.840 -0.058 0.000 0.882 134 L CB 0.140 42.087 42.059 -0.187 0.000 1.133 134 L HN 0.151 nan 8.230 nan 0.000 0.483 135 R N 4.539 124.941 120.500 -0.163 0.000 2.744 135 R HA 0.418 4.836 4.340 0.130 0.000 0.279 135 R C -1.437 174.733 176.300 -0.217 0.000 0.977 135 R CA -0.696 55.368 56.100 -0.061 0.000 0.906 135 R CB 1.467 31.800 30.300 0.054 0.000 1.197 135 R HN 0.423 nan 8.270 nan 0.000 0.463 136 F N 1.477 121.467 119.950 0.066 0.000 2.371 136 F HA 0.179 4.782 4.527 0.128 0.000 0.363 136 F C 1.223 177.079 175.800 0.093 0.000 1.122 136 F CA -0.378 57.664 58.000 0.070 0.000 1.129 136 F CB 1.230 40.309 39.000 0.132 0.000 1.173 136 F HN 0.247 nan 8.300 nan 0.000 0.489 137 V N 2.384 122.395 119.914 0.162 0.000 2.521 137 V HA 0.143 4.341 4.120 0.130 0.000 0.239 137 V C 1.604 177.788 176.094 0.150 0.000 1.053 137 V CA 0.733 63.108 62.300 0.124 0.000 1.073 137 V CB -0.734 31.121 31.823 0.054 0.000 0.746 137 V HN 0.794 nan 8.190 nan 0.000 0.476 138 G N 0.789 109.674 108.800 0.142 0.000 2.491 138 G HA2 0.316 4.354 3.960 0.130 0.000 0.238 138 G HA3 0.316 4.354 3.960 0.130 0.000 0.238 138 G C -0.249 174.870 174.900 0.366 0.000 1.277 138 G CA -0.127 45.085 45.100 0.186 0.000 0.851 138 G HN 0.375 nan 8.290 nan 0.000 0.573 139 R N 0.362 121.048 120.500 0.310 0.000 2.460 139 R HA 0.360 4.778 4.340 0.130 0.000 0.303 139 R C 1.389 177.771 176.300 0.137 0.000 0.968 139 R CA -0.101 56.132 56.100 0.222 0.000 0.889 139 R CB 1.711 32.072 30.300 0.101 0.000 1.123 139 R HN 0.615 nan 8.270 nan 0.000 0.455 140 S N 1.054 116.580 115.700 -0.291 0.000 2.446 140 S HA 0.115 4.663 4.470 0.130 0.000 0.225 140 S C 1.350 175.790 174.600 -0.266 0.000 1.016 140 S CA 0.273 58.099 58.200 -0.622 0.000 0.943 140 S CB -0.212 62.239 63.200 -1.248 0.000 0.786 140 S HN 0.939 nan 8.310 nan 0.000 0.508 141 G N 2.784 111.477 108.800 -0.179 0.000 2.591 141 G HA2 -0.358 3.680 3.960 0.130 0.000 0.298 141 G HA3 -0.358 3.680 3.960 0.130 0.000 0.298 141 G C 0.547 175.371 174.900 -0.127 0.000 1.195 141 G CA 0.317 45.354 45.100 -0.105 0.000 0.989 141 G HN 0.488 nan 8.290 nan 0.000 0.551 142 R N 1.539 121.985 120.500 -0.090 0.000 2.334 142 R HA 0.322 4.740 4.340 0.130 0.000 0.220 142 R C 1.521 177.769 176.300 -0.087 0.000 0.917 142 R CA 0.442 56.492 56.100 -0.084 0.000 1.073 142 R CB 0.099 30.366 30.300 -0.056 0.000 1.056 142 R HN 0.634 nan 8.270 nan 0.000 0.506 143 G N 0.675 109.414 108.800 -0.103 0.000 2.537 143 G HA2 0.161 4.199 3.960 0.130 0.000 0.297 143 G HA3 0.161 4.199 3.960 0.130 0.000 0.297 143 G C -0.563 174.261 174.900 -0.127 0.000 1.310 143 G CA -0.651 44.394 45.100 -0.091 0.000 1.027 143 G HN 0.029 nan 8.290 nan 0.000 0.505 144 K N 0.275 120.620 120.400 -0.091 0.000 2.485 144 K HA 0.114 4.512 4.320 0.130 0.000 0.277 144 K C 0.598 177.087 176.600 -0.186 0.000 0.990 144 K CA 0.106 56.337 56.287 -0.093 0.000 0.994 144 K CB 0.405 32.892 32.500 -0.021 0.000 0.906 144 K HN 0.349 nan 8.250 nan 0.000 0.488 145 S N 1.964 117.551 115.700 -0.188 0.000 2.569 145 S HA 0.047 4.595 4.470 0.130 0.000 0.274 145 S C 0.139 174.668 174.600 -0.118 0.000 1.353 145 S CA -0.288 57.760 58.200 -0.252 0.000 1.023 145 S CB 0.147 63.248 63.200 -0.165 0.000 0.876 145 S HN 0.270 nan 8.310 nan 0.000 0.540 146 F N 0.841 120.783 119.950 -0.014 0.000 2.399 146 F HA 0.190 4.795 4.527 0.129 0.000 0.342 146 F C 1.325 177.145 175.800 0.034 0.000 1.106 146 F CA -0.638 57.375 58.000 0.021 0.000 1.196 146 F CB 0.722 39.746 39.000 0.040 0.000 1.163 146 F HN 0.319 nan 8.300 nan 0.000 0.547 147 T N 4.292 119.009 114.554 0.271 0.000 2.806 147 T HA 0.335 4.763 4.350 0.130 0.000 0.290 147 T C -0.722 174.075 174.700 0.161 0.000 0.966 147 T CA -0.411 61.797 62.100 0.180 0.000 1.060 147 T CB 1.086 70.031 68.868 0.129 0.000 0.927 147 T HN 0.257 nan 8.240 nan 0.000 0.485 148 L N 3.900 125.223 121.223 0.166 0.000 2.287 148 L HA 0.507 4.925 4.340 0.130 0.000 0.287 148 L C -0.078 176.856 176.870 0.107 0.000 1.022 148 L CA 0.097 55.001 54.840 0.106 0.000 0.814 148 L CB 1.277 43.368 42.059 0.053 0.000 1.217 148 L HN 0.576 nan 8.230 nan 0.000 0.420 149 T N 6.038 120.621 114.554 0.049 0.000 2.859 149 T HA 0.612 5.040 4.350 0.130 0.000 0.281 149 T C -0.241 174.470 174.700 0.020 0.000 1.005 149 T CA -0.181 61.943 62.100 0.039 0.000 1.025 149 T CB 0.985 69.861 68.868 0.014 0.000 0.977 149 T HN 0.383 nan 8.240 nan 0.000 0.458 150 I N 2.528 123.108 120.570 0.016 0.000 2.354 150 I HA 0.359 4.607 4.170 0.130 0.000 0.292 150 I C 0.138 176.185 176.117 -0.116 0.000 0.989 150 I CA -0.506 60.789 61.300 -0.008 0.000 1.188 150 I CB 1.816 39.819 38.000 0.006 0.000 1.342 150 I HN 0.492 nan 8.210 nan 0.000 0.457 151 T N 5.597 120.074 114.554 -0.128 0.000 2.792 151 T HA 0.466 4.894 4.350 0.130 0.000 0.280 151 T C -0.361 174.106 174.700 -0.389 0.000 0.990 151 T CA -0.484 61.419 62.100 -0.328 0.000 0.960 151 T CB 1.688 70.309 68.868 -0.411 0.000 0.939 151 T HN 0.152 nan 8.240 nan 0.000 0.439 152 V N 4.120 123.757 119.914 -0.462 0.000 2.347 152 V HA 0.362 4.560 4.120 0.130 0.000 0.280 152 V C -0.355 175.556 176.094 -0.304 0.000 1.021 152 V CA -0.699 61.428 62.300 -0.289 0.000 0.847 152 V CB 0.784 32.417 31.823 -0.315 0.000 0.990 152 V HN 0.902 nan 8.190 nan 0.000 0.444 153 F N 3.259 123.205 119.950 -0.006 0.000 2.913 153 F HA 0.150 4.754 4.527 0.129 0.000 0.306 153 F C 1.704 177.515 175.800 0.019 0.000 1.205 153 F CA -0.409 57.595 58.000 0.005 0.000 1.359 153 F CB -0.295 38.706 39.000 0.000 0.000 1.260 153 F HN 0.601 nan 8.300 nan 0.000 0.545 154 T N -2.468 112.150 114.554 0.105 0.000 2.680 154 T HA -0.009 4.419 4.350 0.130 0.000 0.314 154 T C 0.181 174.932 174.700 0.084 0.000 1.045 154 T CA -0.705 61.452 62.100 0.093 0.000 1.025 154 T CB 0.730 69.648 68.868 0.084 0.000 1.000 154 T HN 0.225 nan 8.240 nan 0.000 0.535 155 N N 2.232 120.974 118.700 0.068 0.000 2.558 155 N HA 0.412 5.230 4.740 0.130 0.000 0.242 155 N C -2.351 173.184 175.510 0.041 0.000 0.979 155 N CA -1.697 51.388 53.050 0.058 0.000 0.931 155 N CB 0.330 38.849 38.487 0.053 0.000 1.122 155 N HN 0.590 nan 8.380 nan 0.000 0.508 156 P HA 0.556 nan 4.420 nan 0.000 0.280 156 P C -2.888 174.420 177.300 0.012 0.000 1.272 156 P CA -1.475 61.642 63.100 0.029 0.000 0.819 156 P CB 0.245 31.956 31.700 0.018 0.000 1.122 157 P HA 0.184 nan 4.420 nan 0.000 0.269 157 P C -0.620 176.621 177.300 -0.098 0.000 1.215 157 P CA 0.157 63.186 63.100 -0.119 0.000 0.780 157 P CB 0.394 31.957 31.700 -0.228 0.000 0.898 158 Q N 0.111 119.832 119.800 -0.132 0.000 2.377 158 Q HA 0.622 5.040 4.340 0.130 0.000 0.271 158 Q C -0.831 175.056 176.000 -0.188 0.000 1.077 158 Q CA -1.130 54.631 55.803 -0.070 0.000 0.820 158 Q CB 2.359 31.158 28.738 0.101 0.000 1.347 158 Q HN 0.296 nan 8.270 nan 0.000 0.444 159 V N -2.125 117.718 119.914 -0.119 0.000 2.914 159 V HA 1.050 5.248 4.120 0.130 0.000 0.314 159 V C -1.019 175.027 176.094 -0.080 0.000 1.084 159 V CA -0.731 61.486 62.300 -0.139 0.000 0.963 159 V CB 1.577 33.342 31.823 -0.097 0.000 1.025 159 V HN 0.894 nan 8.190 nan 0.000 0.432 160 A N 1.750 124.521 122.820 -0.081 0.000 2.606 160 A HA 0.888 5.286 4.320 0.130 0.000 0.293 160 A C -0.420 177.186 177.584 0.038 0.000 1.082 160 A CA -0.569 51.471 52.037 0.004 0.000 0.685 160 A CB 1.873 20.886 19.000 0.022 0.000 1.284 160 A HN 1.023 nan 8.150 nan 0.000 0.408 161 T N 1.213 115.813 114.554 0.077 0.000 2.779 161 T HA 0.465 4.893 4.350 0.130 0.000 0.280 161 T C -0.606 174.192 174.700 0.165 0.000 0.987 161 T CA -0.028 62.137 62.100 0.108 0.000 0.966 161 T CB 0.625 69.538 68.868 0.076 0.000 0.933 161 T HN 0.533 nan 8.240 nan 0.000 0.442 162 Y N 3.486 123.860 120.300 0.123 0.000 2.610 162 Y HA 0.019 4.644 4.550 0.126 0.000 0.332 162 Y C 1.778 177.806 175.900 0.213 0.000 1.201 162 Y CA -0.232 57.979 58.100 0.186 0.000 1.465 162 Y CB 0.393 38.953 38.460 0.167 0.000 1.283 162 Y HN 0.903 nan 8.280 nan 0.000 0.563 163 H N 3.041 121.641 119.070 -0.782 0.000 2.556 163 H HA 0.351 4.987 4.556 0.134 0.000 0.268 163 H C -0.207 174.920 175.328 -0.335 0.000 0.996 163 H CA -0.222 55.574 56.048 -0.420 0.000 1.157 163 H CB 0.274 29.848 29.762 -0.314 0.000 1.355 163 H HN 0.288 nan 8.280 nan 0.000 0.597 164 R N 0.845 121.063 120.500 -0.471 0.000 2.771 164 R HA 0.557 4.975 4.340 0.130 0.000 0.274 164 R C -0.616 175.726 176.300 0.069 0.000 0.987 164 R CA -0.518 55.448 56.100 -0.224 0.000 0.908 164 R CB 1.789 31.935 30.300 -0.257 0.000 1.213 164 R HN 0.270 nan 8.270 nan 0.000 0.468 165 A N 2.090 124.930 122.820 0.033 0.000 2.346 165 A HA 0.465 4.863 4.320 0.130 0.000 0.252 165 A C -0.077 177.537 177.584 0.050 0.000 1.089 165 A CA -0.210 51.867 52.037 0.065 0.000 0.797 165 A CB 0.348 19.357 19.000 0.015 0.000 1.047 165 A HN 0.700 nan 8.150 nan 0.000 0.494 166 I N 0.367 120.944 120.570 0.013 0.000 2.466 166 I HA 0.394 4.642 4.170 0.130 0.000 0.289 166 I C -0.224 175.803 176.117 -0.149 0.000 1.026 166 I CA -0.614 60.631 61.300 -0.091 0.000 1.078 166 I CB 1.308 39.144 38.000 -0.274 0.000 1.249 166 I HN 0.730 nan 8.210 nan 0.000 0.429 167 K N 8.312 128.617 120.400 -0.159 0.000 2.234 167 K HA 0.479 4.877 4.320 0.130 0.000 0.282 167 K C -1.306 175.228 176.600 -0.110 0.000 1.039 167 K CA -0.484 55.649 56.287 -0.256 0.000 0.928 167 K CB 0.810 33.073 32.500 -0.395 0.000 1.039 167 K HN 0.509 nan 8.250 nan 0.000 0.470 168 I N 4.619 125.097 120.570 -0.152 0.000 2.418 168 I HA 0.216 4.464 4.170 0.130 0.000 0.287 168 I C 0.081 176.219 176.117 0.034 0.000 1.008 168 I CA -0.459 60.869 61.300 0.047 0.000 1.104 168 I CB 1.170 39.268 38.000 0.164 0.000 1.264 168 I HN 0.816 nan 8.210 nan 0.000 0.438 169 T N 1.551 116.178 114.554 0.121 0.000 2.887 169 T HA 0.405 4.833 4.350 0.130 0.000 0.292 169 T C 0.747 175.475 174.700 0.047 0.000 1.087 169 T CA -0.573 61.577 62.100 0.084 0.000 1.009 169 T CB 2.344 71.303 68.868 0.152 0.000 1.203 169 T HN 0.173 nan 8.240 nan 0.000 0.518 170 V N 0.362 120.290 119.914 0.023 0.000 2.515 170 V HA -0.056 4.142 4.120 0.130 0.000 0.250 170 V C 1.347 177.416 176.094 -0.042 0.000 1.058 170 V CA 2.171 64.469 62.300 -0.003 0.000 1.064 170 V CB -0.716 31.107 31.823 -0.001 0.000 0.675 170 V HN 0.894 nan 8.190 nan 0.000 0.461 171 D N -0.623 119.750 120.400 -0.046 0.000 2.355 171 D HA 0.286 5.004 4.640 0.130 0.000 0.206 171 D C 1.175 177.359 176.300 -0.193 0.000 1.010 171 D CA 1.084 55.025 54.000 -0.098 0.000 0.875 171 D CB 0.474 41.232 40.800 -0.071 0.000 0.966 171 D HN 0.613 nan 8.370 nan 0.000 0.512 172 G N 1.640 110.320 108.800 -0.200 0.000 2.698 172 G HA2 -0.212 3.826 3.960 0.130 0.000 0.233 172 G HA3 -0.212 3.826 3.960 0.130 0.000 0.233 172 G C -2.351 172.131 174.900 -0.697 0.000 1.352 172 G CA -0.482 44.311 45.100 -0.511 0.000 0.879 172 G HN 0.083 nan 8.290 nan 0.000 0.567 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 62.822 63.100 -0.462 0.000 0.800 173 P CB 0.000 31.526 31.700 -0.290 0.000 0.726