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 1hyv_1_A DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDXT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAAXWWAGIK QEFGXXXXXX XQGVIESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNKK RKGXXXGYSA GERIVDIIAT DATA SEQUENCE DIQT 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.568 174.600 -0.054 0.000 1.055 57 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 57 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 58 P HA 0.137 nan 4.420 nan 0.000 0.226 58 P C 1.084 178.515 177.300 0.218 0.000 1.153 58 P CA 0.720 63.885 63.100 0.108 0.000 0.777 58 P CB -0.110 31.659 31.700 0.115 0.000 0.794 59 G N -0.471 108.423 108.800 0.156 0.000 3.284 59 G HA2 0.253 4.212 3.960 -0.003 0.000 0.236 59 G HA3 0.253 4.212 3.960 -0.003 0.000 0.236 59 G C 0.409 175.479 174.900 0.283 0.000 1.158 59 G CA -0.193 45.065 45.100 0.263 0.000 0.774 59 G HN 0.208 nan 8.290 nan 0.000 0.545 60 I N 0.355 120.971 120.570 0.077 0.000 2.353 60 I HA 0.455 4.624 4.170 -0.003 0.000 0.293 60 I C -0.756 175.335 176.117 -0.044 0.000 0.992 60 I CA -0.862 60.481 61.300 0.072 0.000 1.268 60 I CB 1.318 39.299 38.000 -0.032 0.000 1.387 60 I HN -0.006 nan 8.210 nan 0.000 0.478 61 W N 4.067 125.411 121.300 0.074 0.000 2.864 61 W HA 0.538 5.196 4.660 -0.003 0.000 0.343 61 W C -0.363 176.233 176.519 0.129 0.000 1.109 61 W CA -0.576 56.833 57.345 0.105 0.000 1.192 61 W CB 1.490 31.051 29.460 0.168 0.000 1.426 61 W HN 0.271 nan 8.180 nan 0.000 0.529 62 Q N 1.831 121.834 119.800 0.338 0.000 2.316 62 Q HA 0.715 5.053 4.340 -0.003 0.000 0.264 62 Q C -1.880 174.273 176.000 0.256 0.000 0.987 62 Q CA -0.409 55.557 55.803 0.271 0.000 0.852 62 Q CB 1.230 30.070 28.738 0.170 0.000 1.287 62 Q HN 0.459 nan 8.270 nan 0.000 0.448 63 L N 3.933 125.277 121.223 0.201 0.000 2.381 63 L HA 0.626 4.965 4.340 -0.003 0.000 0.274 63 L C -0.859 175.990 176.870 -0.034 0.000 0.988 63 L CA -0.144 54.761 54.840 0.107 0.000 0.824 63 L CB 2.116 44.279 42.059 0.173 0.000 1.263 63 L HN 0.773 nan 8.230 nan 0.000 0.410 67 H N -0.796 118.260 119.070 -0.023 0.000 2.717 67 H HA 0.897 5.452 4.556 -0.002 0.000 0.366 67 H C -1.226 174.096 175.328 -0.010 0.000 1.132 67 H CA -0.739 55.299 56.048 -0.016 0.000 1.180 67 H CB 1.892 31.644 29.762 -0.016 0.000 1.678 67 H HN 0.738 nan 8.280 nan 0.000 0.537 68 L N 1.513 122.793 121.223 0.094 0.000 2.565 68 L HA 0.263 4.602 4.340 -0.003 0.000 0.261 68 L C -0.404 176.496 176.870 0.051 0.000 0.932 68 L CA -0.088 54.786 54.840 0.057 0.000 0.878 68 L CB 1.516 43.593 42.059 0.030 0.000 1.333 68 L HN 0.930 nan 8.230 nan 0.000 0.409 69 E N 3.499 123.725 120.200 0.043 0.000 2.722 69 E HA -0.250 4.098 4.350 -0.003 0.000 0.265 69 E C 0.979 177.604 176.600 0.041 0.000 1.081 69 E CA 0.853 57.275 56.400 0.037 0.000 0.781 69 E CB -1.400 28.321 29.700 0.035 0.000 1.372 69 E HN 1.351 nan 8.360 nan 0.000 0.423 70 G N -0.234 108.596 108.800 0.051 0.000 2.184 70 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.264 70 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.264 70 G C 0.231 175.171 174.900 0.067 0.000 0.975 70 G CA 1.030 46.162 45.100 0.052 0.000 0.642 70 G HN 0.276 nan 8.290 nan 0.000 0.536 71 K N -0.700 119.740 120.400 0.067 0.000 2.258 71 K HA 0.761 5.079 4.320 -0.003 0.000 0.236 71 K C -0.427 176.190 176.600 0.029 0.000 1.008 71 K CA -0.904 55.411 56.287 0.046 0.000 0.869 71 K CB 2.592 35.108 32.500 0.026 0.000 1.171 71 K HN 0.039 nan 8.250 nan 0.000 0.447 72 V N 2.125 122.020 119.914 -0.031 0.000 2.555 72 V HA 0.447 4.565 4.120 -0.003 0.000 0.302 72 V C -0.493 175.522 176.094 -0.132 0.000 1.038 72 V CA -0.812 61.386 62.300 -0.169 0.000 0.887 72 V CB 1.490 33.228 31.823 -0.142 0.000 0.991 72 V HN 0.559 nan 8.190 nan 0.000 0.434 73 I N 4.966 125.423 120.570 -0.188 0.000 2.418 73 I HA 0.439 4.608 4.170 -0.003 0.000 0.287 73 I C -0.539 175.479 176.117 -0.166 0.000 1.008 73 I CA -0.430 60.796 61.300 -0.123 0.000 1.104 73 I CB 1.859 39.808 38.000 -0.085 0.000 1.264 73 I HN 0.425 nan 8.210 nan 0.000 0.438 74 L N 7.696 128.823 121.223 -0.159 0.000 2.276 74 L HA 0.562 4.901 4.340 -0.003 0.000 0.286 74 L C -0.924 175.802 176.870 -0.241 0.000 1.061 74 L CA -0.443 54.233 54.840 -0.273 0.000 0.807 74 L CB 1.108 42.907 42.059 -0.433 0.000 1.177 74 L HN 0.345 nan 8.230 nan 0.000 0.429 75 V N 5.036 124.826 119.914 -0.207 0.000 2.444 75 V HA 0.651 4.769 4.120 -0.003 0.000 0.294 75 V C 0.012 176.084 176.094 -0.038 0.000 1.022 75 V CA -0.527 61.720 62.300 -0.089 0.000 0.850 75 V CB 1.455 33.239 31.823 -0.065 0.000 0.992 75 V HN 0.861 nan 8.190 nan 0.000 0.426 76 A N 4.851 127.740 122.820 0.114 0.000 2.330 76 A HA 0.906 5.224 4.320 -0.003 0.000 0.327 76 A C -0.836 176.980 177.584 0.386 0.000 1.155 76 A CA -0.548 51.678 52.037 0.315 0.000 0.803 76 A CB 1.553 20.888 19.000 0.558 0.000 1.208 76 A HN 0.681 nan 8.150 nan 0.000 0.477 77 V N 3.275 123.398 119.914 0.347 0.000 2.588 77 V HA 0.259 4.378 4.120 -0.003 0.000 0.304 77 V C -0.045 176.016 176.094 -0.055 0.000 1.042 77 V CA -0.631 61.761 62.300 0.153 0.000 0.877 77 V CB 1.654 33.498 31.823 0.035 0.000 0.996 77 V HN 0.975 nan 8.190 nan 0.000 0.425 78 H N 3.957 122.649 119.070 -0.630 0.000 2.944 78 H HA 0.196 4.750 4.556 -0.003 0.000 0.278 78 H C 0.708 175.705 175.328 -0.552 0.000 1.083 78 H CA -0.135 55.150 56.048 -1.272 0.000 1.479 78 H CB 1.699 30.537 29.762 -1.540 0.000 1.486 78 H HN 0.514 nan 8.280 nan 0.000 0.493 79 V N 5.327 124.771 119.914 -0.783 0.000 2.287 79 V HA -0.303 3.816 4.120 -0.003 0.000 0.248 79 V C 2.610 178.443 176.094 -0.435 0.000 1.053 79 V CA 2.144 64.173 62.300 -0.452 0.000 1.027 79 V CB -0.969 30.667 31.823 -0.312 0.000 0.646 79 V HN 0.873 nan 8.190 nan 0.000 0.447 80 A N 0.072 122.520 122.820 -0.619 0.000 2.067 80 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 80 A C 2.372 179.857 177.584 -0.166 0.000 1.158 80 A CA 2.019 53.858 52.037 -0.330 0.000 0.661 80 A CB -0.333 18.497 19.000 -0.283 0.000 0.801 80 A HN 0.704 nan 8.150 nan 0.000 0.452 81 S N -3.598 112.033 115.700 -0.114 0.000 2.575 81 S HA 0.419 4.887 4.470 -0.003 0.000 0.230 81 S C 1.445 176.062 174.600 0.028 0.000 1.062 81 S CA 1.159 59.369 58.200 0.016 0.000 0.913 81 S CB 0.047 63.301 63.200 0.090 0.000 0.837 81 S HN 1.837 nan 8.310 nan 0.000 0.487 82 G N 0.724 109.533 108.800 0.015 0.000 2.159 82 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.256 82 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.256 82 G C -0.122 174.923 174.900 0.242 0.000 0.977 82 G CA 0.272 45.430 45.100 0.097 0.000 0.652 82 G HN 0.785 nan 8.290 nan 0.000 0.531 83 Y N 0.770 121.072 120.300 0.004 0.000 2.425 83 Y HA 0.585 5.134 4.550 -0.001 0.000 0.331 83 Y C 0.626 176.567 175.900 0.069 0.000 1.157 83 Y CA -0.163 57.952 58.100 0.026 0.000 1.372 83 Y CB 0.345 38.702 38.460 -0.172 0.000 1.253 83 Y HN 0.207 nan 8.280 nan 0.000 0.536 84 I N 5.598 126.016 120.570 -0.252 0.000 2.603 84 I HA 0.330 4.498 4.170 -0.003 0.000 0.300 84 I C -0.839 175.153 176.117 -0.208 0.000 1.017 84 I CA -0.925 60.306 61.300 -0.115 0.000 1.098 84 I CB 1.920 39.837 38.000 -0.138 0.000 1.279 84 I HN 0.559 nan 8.210 nan 0.000 0.437 85 E N 4.238 124.517 120.200 0.132 0.000 2.234 85 E HA 0.739 5.087 4.350 -0.003 0.000 0.266 85 E C -1.308 175.468 176.600 0.294 0.000 0.877 85 E CA -0.703 55.821 56.400 0.206 0.000 0.758 85 E CB 2.707 32.597 29.700 0.317 0.000 1.170 85 E HN 0.663 nan 8.360 nan 0.000 0.415 86 A N 2.765 125.726 122.820 0.235 0.000 2.556 86 A HA 0.723 5.042 4.320 -0.003 0.000 0.294 86 A C -1.093 176.631 177.584 0.234 0.000 1.091 86 A CA -0.717 51.450 52.037 0.215 0.000 0.704 86 A CB 1.968 21.017 19.000 0.083 0.000 1.300 86 A HN 0.438 nan 8.150 nan 0.000 0.406 87 E N -0.057 120.265 120.200 0.203 0.000 2.366 87 E HA 0.454 4.802 4.350 -0.003 0.000 0.278 87 E C -1.574 175.077 176.600 0.086 0.000 0.923 87 E CA -0.568 55.947 56.400 0.190 0.000 0.761 87 E CB 2.205 32.092 29.700 0.311 0.000 1.231 87 E HN 0.377 nan 8.360 nan 0.000 0.443 88 V N 3.648 123.602 119.914 0.067 0.000 2.407 88 V HA 0.412 4.531 4.120 -0.003 0.000 0.278 88 V C 0.318 176.434 176.094 0.036 0.000 1.037 88 V CA -0.431 61.886 62.300 0.028 0.000 0.900 88 V CB 0.661 32.498 31.823 0.023 0.000 0.983 88 V HN 0.475 nan 8.190 nan 0.000 0.459 89 I N 4.263 124.842 120.570 0.015 0.000 2.648 89 I HA 0.608 4.777 4.170 -0.003 0.000 0.304 89 I C -1.767 174.358 176.117 0.012 0.000 1.009 89 I CA -2.291 59.026 61.300 0.028 0.000 1.114 89 I CB 2.103 40.121 38.000 0.030 0.000 1.293 89 I HN 0.328 nan 8.210 nan 0.000 0.449 90 P HA 0.161 nan 4.420 nan 0.000 0.227 90 P C 0.146 177.452 177.300 0.011 0.000 1.161 90 P CA 0.675 63.779 63.100 0.008 0.000 0.788 90 P CB 0.427 32.128 31.700 0.001 0.000 0.822 91 A N -0.424 122.404 122.820 0.013 0.000 2.574 91 A HA 0.348 4.666 4.320 -0.003 0.000 0.297 91 A C -0.866 176.728 177.584 0.017 0.000 1.062 91 A CA -0.563 51.485 52.037 0.018 0.000 0.686 91 A CB 0.780 19.790 19.000 0.016 0.000 1.285 91 A HN -0.114 nan 8.150 nan 0.000 0.403 92 E N 1.681 121.896 120.200 0.025 0.000 1.842 92 E HA 0.292 4.641 4.350 -0.003 0.000 0.278 92 E C 0.304 176.917 176.600 0.021 0.000 1.171 92 E CA 0.307 56.716 56.400 0.016 0.000 1.127 92 E CB -0.109 29.619 29.700 0.047 0.000 1.100 92 E HN 0.700 nan 8.360 nan 0.000 0.456 93 T N -1.915 112.654 114.554 0.025 0.000 2.926 93 T HA 0.469 4.818 4.350 -0.003 0.000 0.289 93 T C 1.260 175.990 174.700 0.051 0.000 1.054 93 T CA -0.447 61.672 62.100 0.033 0.000 1.015 93 T CB 1.687 70.573 68.868 0.029 0.000 1.167 93 T HN 0.127 nan 8.240 nan 0.000 0.526 94 G N 0.069 108.902 108.800 0.055 0.000 2.408 94 G HA2 -0.138 3.821 3.960 -0.003 0.000 0.217 94 G HA3 -0.138 3.821 3.960 -0.003 0.000 0.217 94 G C 1.216 176.170 174.900 0.090 0.000 1.150 94 G CA 0.646 45.795 45.100 0.081 0.000 0.776 94 G HN 0.671 nan 8.290 nan 0.000 0.542 95 Q N 0.663 120.504 119.800 0.069 0.000 2.061 95 Q HA -0.054 4.285 4.340 -0.003 0.000 0.204 95 Q C 2.512 178.579 176.000 0.112 0.000 0.984 95 Q CA 1.412 57.257 55.803 0.070 0.000 0.846 95 Q CB -0.266 28.490 28.738 0.029 0.000 0.902 95 Q HN 0.423 nan 8.270 nan 0.000 0.421 96 E N -0.187 120.074 120.200 0.102 0.000 2.077 96 E HA -0.119 4.230 4.350 -0.003 0.000 0.193 96 E C 2.064 178.788 176.600 0.207 0.000 0.989 96 E CA 1.546 58.038 56.400 0.154 0.000 0.800 96 E CB -0.341 29.418 29.700 0.097 0.000 0.746 96 E HN 0.388 nan 8.360 nan 0.000 0.452 97 T N 1.479 116.126 114.554 0.155 0.000 2.720 97 T HA -0.138 4.211 4.350 -0.003 0.000 0.268 97 T C 1.983 176.820 174.700 0.227 0.000 1.037 97 T CA 1.586 63.790 62.100 0.174 0.000 1.144 97 T CB -0.218 68.752 68.868 0.170 0.000 0.864 97 T HN 0.278 nan 8.240 nan 0.000 0.444 98 A N 0.431 123.366 122.820 0.192 0.000 1.898 98 A HA -0.082 4.236 4.320 -0.003 0.000 0.216 98 A C 2.116 179.814 177.584 0.189 0.000 1.181 98 A CA 1.470 53.607 52.037 0.166 0.000 0.620 98 A CB -0.982 18.102 19.000 0.139 0.000 0.819 98 A HN 0.573 nan 8.150 nan 0.000 0.442 99 Y N -0.913 119.440 120.300 0.089 0.000 2.242 99 Y HA -0.168 4.381 4.550 -0.002 0.000 0.291 99 Y C 1.936 177.881 175.900 0.075 0.000 1.137 99 Y CA 1.583 59.716 58.100 0.055 0.000 1.181 99 Y CB -0.546 37.942 38.460 0.047 0.000 0.989 99 Y HN 0.341 nan 8.280 nan 0.000 0.527 100 F N -0.032 119.924 119.950 0.010 0.000 2.134 100 F HA -0.197 4.329 4.527 -0.003 0.000 0.299 100 F C 1.901 177.631 175.800 -0.117 0.000 1.097 100 F CA 1.569 59.516 58.000 -0.087 0.000 1.264 100 F CB -0.532 38.481 39.000 0.022 0.000 1.001 100 F HN 0.036 nan 8.300 nan 0.000 0.479 101 L N -0.455 120.891 121.223 0.205 0.000 2.042 101 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 101 L C 2.423 179.249 176.870 -0.072 0.000 1.076 101 L CA 1.157 56.046 54.840 0.082 0.000 0.749 101 L CB -0.852 41.249 42.059 0.070 0.000 0.893 101 L HN 0.275 nan 8.230 nan 0.000 0.432 102 L N -0.285 120.889 121.223 -0.080 0.000 2.056 102 L HA -0.192 4.147 4.340 -0.003 0.000 0.207 102 L C 2.504 179.246 176.870 -0.213 0.000 1.078 102 L CA 1.753 56.528 54.840 -0.108 0.000 0.749 102 L CB -0.492 41.503 42.059 -0.106 0.000 0.901 102 L HN 0.087 nan 8.230 nan 0.000 0.433 103 K N -0.718 119.453 120.400 -0.382 0.000 2.009 103 K HA -0.218 4.100 4.320 -0.003 0.000 0.210 103 K C 2.089 178.470 176.600 -0.364 0.000 1.049 103 K CA 1.837 57.864 56.287 -0.434 0.000 0.929 103 K CB -0.677 31.460 32.500 -0.605 0.000 0.714 103 K HN 0.260 nan 8.250 nan 0.000 0.440 104 L N 1.139 122.093 121.223 -0.450 0.000 2.042 104 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 104 L C 2.171 178.887 176.870 -0.257 0.000 1.076 104 L CA 1.830 56.438 54.840 -0.387 0.000 0.749 104 L CB -0.504 41.269 42.059 -0.477 0.000 0.893 104 L HN 0.157 nan 8.230 nan 0.000 0.432 105 A N -1.131 121.572 122.820 -0.196 0.000 2.119 105 A HA 0.078 4.397 4.320 -0.003 0.000 0.217 105 A C 2.146 179.680 177.584 -0.083 0.000 1.153 105 A CA 1.033 53.004 52.037 -0.110 0.000 0.692 105 A CB -1.087 17.881 19.000 -0.054 0.000 0.799 105 A HN 0.515 nan 8.150 nan 0.000 0.458 106 G N -1.200 107.532 108.800 -0.113 0.000 2.880 106 G HA2 0.066 4.024 3.960 -0.003 0.000 0.209 106 G HA3 0.066 4.024 3.960 -0.003 0.000 0.209 106 G C 1.558 176.358 174.900 -0.167 0.000 1.157 106 G CA 0.251 45.289 45.100 -0.103 0.000 0.779 106 G HN 0.525 nan 8.290 nan 0.000 0.539 107 R N -1.912 118.452 120.500 -0.227 0.000 2.250 107 R HA 0.235 4.573 4.340 -0.003 0.000 0.194 107 R C -0.273 175.622 176.300 -0.675 0.000 0.927 107 R CA 0.010 55.870 56.100 -0.399 0.000 1.052 107 R CB 0.445 30.544 30.300 -0.335 0.000 1.055 107 R HN 0.352 nan 8.270 nan 0.000 0.537 108 W N 0.699 121.938 121.300 -0.102 0.000 3.033 108 W HA 0.356 5.013 4.660 -0.006 0.000 0.336 108 W C -2.400 174.111 176.519 -0.012 0.000 1.173 108 W CA -2.389 54.940 57.345 -0.027 0.000 1.185 108 W CB 1.198 30.705 29.460 0.078 0.000 1.425 108 W HN -0.274 nan 8.180 nan 0.000 0.536 109 P HA 0.116 nan 4.420 nan 0.000 0.268 109 P C -0.559 176.901 177.300 0.266 0.000 1.541 109 P CA 0.153 63.375 63.100 0.204 0.000 1.093 109 P CB 0.220 32.024 31.700 0.173 0.000 1.551 110 V N 3.360 123.368 119.914 0.157 0.000 2.385 110 V HA 0.322 4.440 4.120 -0.003 0.000 0.269 110 V C 1.616 177.793 176.094 0.138 0.000 1.043 110 V CA 0.443 62.841 62.300 0.163 0.000 0.906 110 V CB 0.413 32.208 31.823 -0.047 0.000 0.995 110 V HN 0.458 nan 8.190 nan 0.000 0.467 111 K N 3.342 123.860 120.400 0.196 0.000 2.287 111 K HA 0.344 4.663 4.320 -0.003 0.000 0.199 111 K C 0.880 177.550 176.600 0.116 0.000 1.061 111 K CA 1.101 57.462 56.287 0.123 0.000 0.976 111 K CB 0.412 32.982 32.500 0.117 0.000 0.898 111 K HN 0.799 nan 8.250 nan 0.000 0.492 112 T N -2.765 111.888 114.554 0.165 0.000 2.923 112 T HA 0.620 4.968 4.350 -0.003 0.000 0.311 112 T C -1.166 173.645 174.700 0.185 0.000 1.183 112 T CA -0.586 61.595 62.100 0.135 0.000 1.020 112 T CB 1.705 70.649 68.868 0.127 0.000 1.165 112 T HN 0.105 nan 8.240 nan 0.000 0.482 113 V N 2.981 122.974 119.914 0.132 0.000 2.604 113 V HA 0.530 4.649 4.120 -0.003 0.000 0.305 113 V C -0.379 175.876 176.094 0.268 0.000 1.043 113 V CA -0.804 61.623 62.300 0.211 0.000 0.888 113 V CB 1.622 33.515 31.823 0.118 0.000 0.995 113 V HN 1.059 nan 8.190 nan 0.000 0.429 114 H N 2.075 121.269 119.070 0.206 0.000 2.616 114 H HA 0.723 5.278 4.556 -0.002 0.000 0.353 114 H C -1.024 174.399 175.328 0.159 0.000 1.170 114 H CA -0.099 56.036 56.048 0.146 0.000 1.212 114 H CB 2.424 32.223 29.762 0.062 0.000 1.653 114 H HN 0.702 nan 8.280 nan 0.000 0.537 115 T N 1.026 115.190 114.554 -0.651 0.000 2.843 115 T HA 0.126 4.474 4.350 -0.003 0.000 0.302 115 T C -0.599 173.782 174.700 -0.532 0.000 1.232 115 T CA -0.663 61.160 62.100 -0.462 0.000 1.009 115 T CB 1.266 69.752 68.868 -0.636 0.000 1.254 115 T HN 0.623 nan 8.240 nan 0.000 0.504 116 D N 1.812 122.048 120.400 -0.273 0.000 2.340 116 D HA 0.191 4.830 4.640 -0.003 0.000 0.217 116 D C 0.125 176.317 176.300 -0.179 0.000 1.081 116 D CA 0.277 54.174 54.000 -0.172 0.000 0.842 116 D CB 0.054 40.815 40.800 -0.066 0.000 0.934 116 D HN 0.543 nan 8.370 nan 0.000 0.511 117 N N -0.241 118.301 118.700 -0.263 0.000 2.690 117 N HA 0.210 4.949 4.740 -0.003 0.000 0.255 117 N C 1.150 176.465 175.510 -0.325 0.000 1.195 117 N CA -0.308 52.605 53.050 -0.229 0.000 0.790 117 N CB 0.779 39.158 38.487 -0.179 0.000 1.216 117 N HN -0.096 nan 8.380 nan 0.000 0.528 118 G N 0.590 109.240 108.800 -0.250 0.000 2.462 118 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.220 118 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.220 118 G C 1.498 176.297 174.900 -0.169 0.000 1.121 118 G CA 1.223 46.184 45.100 -0.232 0.000 0.758 118 G HN 0.613 nan 8.290 nan 0.000 0.559 119 S N 1.030 116.655 115.700 -0.124 0.000 2.442 119 S HA -0.107 4.362 4.470 -0.003 0.000 0.236 119 S C 1.979 176.534 174.600 -0.076 0.000 1.007 119 S CA 1.151 59.313 58.200 -0.064 0.000 0.965 119 S CB -0.331 62.842 63.200 -0.045 0.000 0.773 119 S HN 0.300 nan 8.310 nan 0.000 0.504 120 N N 0.957 119.536 118.700 -0.203 0.000 2.443 120 N HA 0.039 4.778 4.740 -0.003 0.000 0.184 120 N C 0.011 175.529 175.510 0.012 0.000 1.037 120 N CA 0.818 53.751 53.050 -0.196 0.000 0.896 120 N CB -0.379 37.830 38.487 -0.464 0.000 0.959 120 N HN 0.479 nan 8.380 nan 0.000 0.442 121 F N -0.483 119.458 119.950 -0.015 0.000 2.668 121 F HA 0.219 4.745 4.527 -0.003 0.000 0.301 121 F C 1.769 177.580 175.800 0.018 0.000 1.106 121 F CA -0.276 57.725 58.000 0.001 0.000 1.289 121 F CB -0.615 38.375 39.000 -0.016 0.000 1.006 121 F HN -0.061 nan 8.300 nan 0.000 0.535 122 T N -3.500 111.158 114.554 0.172 0.000 3.065 122 T HA 0.071 4.419 4.350 -0.003 0.000 0.252 122 T C 0.955 175.711 174.700 0.093 0.000 1.099 122 T CA 0.250 62.420 62.100 0.117 0.000 1.063 122 T CB -0.409 68.504 68.868 0.076 0.000 0.948 122 T HN 0.099 nan 8.240 nan 0.000 0.506 123 S N 1.142 116.899 115.700 0.095 0.000 2.565 123 S HA 0.233 4.701 4.470 -0.003 0.000 0.276 123 S C 1.260 175.902 174.600 0.069 0.000 1.326 123 S CA -0.391 57.852 58.200 0.071 0.000 1.045 123 S CB 1.037 64.279 63.200 0.069 0.000 0.918 123 S HN 0.218 nan 8.310 nan 0.000 0.505 124 T N 3.379 117.962 114.554 0.048 0.000 2.649 124 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 124 T C 1.890 176.621 174.700 0.052 0.000 1.036 124 T CA 2.442 64.564 62.100 0.037 0.000 1.157 124 T CB -1.100 67.778 68.868 0.017 0.000 0.861 124 T HN 0.870 nan 8.240 nan 0.000 0.445 125 T N 1.719 116.308 114.554 0.058 0.000 2.652 125 T HA -0.110 4.239 4.350 -0.003 0.000 0.267 125 T C 2.155 176.912 174.700 0.094 0.000 1.039 125 T CA 1.310 63.453 62.100 0.071 0.000 1.153 125 T CB -0.752 68.155 68.868 0.066 0.000 0.863 125 T HN 0.199 nan 8.240 nan 0.000 0.428 126 V N 1.486 121.461 119.914 0.102 0.000 2.343 126 V HA -0.176 3.943 4.120 -0.003 0.000 0.247 126 V C 2.509 178.655 176.094 0.087 0.000 1.051 126 V CA 1.603 63.966 62.300 0.105 0.000 1.036 126 V CB -0.530 31.383 31.823 0.150 0.000 0.654 126 V HN 0.465 nan 8.190 nan 0.000 0.451 127 K N 0.117 120.573 120.400 0.093 0.000 2.097 127 K HA -0.111 4.208 4.320 -0.003 0.000 0.206 127 K C 2.264 178.967 176.600 0.172 0.000 1.049 127 K CA 1.413 57.762 56.287 0.103 0.000 0.933 127 K CB -0.370 32.180 32.500 0.083 0.000 0.717 127 K HN 0.487 nan 8.250 nan 0.000 0.442 128 A N 1.618 124.534 122.820 0.160 0.000 1.930 128 A HA 0.051 4.369 4.320 -0.003 0.000 0.217 128 A C 1.419 179.235 177.584 0.387 0.000 1.175 128 A CA 1.132 53.331 52.037 0.269 0.000 0.627 128 A CB -0.463 18.636 19.000 0.166 0.000 0.815 128 A HN 0.341 nan 8.150 nan 0.000 0.443 132 W N 2.772 123.942 121.300 -0.216 0.000 2.335 132 W HA 0.006 4.664 4.660 -0.002 0.000 0.311 132 W C 2.092 178.365 176.519 -0.410 0.000 1.213 132 W CA 4.025 61.004 57.345 -0.610 0.000 1.274 132 W CB -0.482 28.875 29.460 -0.171 0.000 1.148 132 W HN 0.066 nan 8.180 nan 0.000 0.498 133 A N -0.187 122.667 122.820 0.057 0.000 2.238 133 A HA 0.324 4.643 4.320 -0.003 0.000 0.208 133 A C 1.623 179.107 177.584 -0.167 0.000 1.177 133 A CA 1.053 53.065 52.037 -0.041 0.000 0.804 133 A CB -1.172 17.893 19.000 0.109 0.000 0.823 133 A HN 0.927 nan 8.150 nan 0.000 0.482 134 G N -0.666 108.014 108.800 -0.199 0.000 2.182 134 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.248 134 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.248 134 G C 0.013 174.877 174.900 -0.061 0.000 1.042 134 G CA 0.353 45.356 45.100 -0.163 0.000 0.775 134 G HN 0.471 nan 8.290 nan 0.000 0.501 135 I N -0.071 120.481 120.570 -0.031 0.000 2.499 135 I HA 0.476 4.645 4.170 -0.003 0.000 0.296 135 I C 0.395 176.517 176.117 0.009 0.000 0.992 135 I CA -0.581 60.715 61.300 -0.007 0.000 1.297 135 I CB 1.309 39.291 38.000 -0.029 0.000 1.410 135 I HN -0.130 nan 8.210 nan 0.000 0.507 136 K N 4.088 124.506 120.400 0.030 0.000 2.340 136 K HA 0.371 4.690 4.320 -0.003 0.000 0.244 136 K C -0.915 175.704 176.600 0.031 0.000 0.973 136 K CA -0.857 55.466 56.287 0.061 0.000 0.828 136 K CB 1.989 34.559 32.500 0.116 0.000 1.226 136 K HN 0.531 nan 8.250 nan 0.000 0.437 137 Q N 1.406 121.223 119.800 0.028 0.000 2.288 137 Q HA 0.064 4.402 4.340 -0.003 0.000 0.254 137 Q C -0.715 175.201 176.000 -0.139 0.000 0.932 137 Q CA -0.208 55.531 55.803 -0.106 0.000 0.902 137 Q CB 1.020 29.649 28.738 -0.182 0.000 1.203 137 Q HN 0.362 nan 8.270 nan 0.000 0.415 138 E N 3.337 123.497 120.200 -0.066 0.000 2.223 138 E HA 0.086 4.435 4.350 -0.003 0.000 0.282 138 E C -1.164 175.402 176.600 -0.057 0.000 1.046 138 E CA 0.202 56.632 56.400 0.051 0.000 0.857 138 E CB 0.326 30.115 29.700 0.148 0.000 1.055 138 E HN 0.687 nan 8.360 nan 0.000 0.409 139 F N 2.737 122.779 119.950 0.155 0.000 2.664 139 F HA 0.412 4.937 4.527 -0.003 0.000 0.303 139 F C 0.986 176.847 175.800 0.102 0.000 1.092 139 F CA 0.408 58.491 58.000 0.139 0.000 1.305 139 F CB 1.015 40.071 39.000 0.093 0.000 1.054 139 F HN 0.516 nan 8.300 nan 0.000 0.565 149 G N 1.143 109.928 108.800 -0.026 0.000 2.402 149 G HA2 0.229 4.187 3.960 -0.003 0.000 0.216 149 G HA3 0.229 4.187 3.960 -0.003 0.000 0.216 149 G C 1.794 176.685 174.900 -0.015 0.000 1.162 149 G CA 2.730 47.820 45.100 -0.017 0.000 0.777 149 G HN 1.421 nan 8.290 nan 0.000 0.539 150 V N 1.295 121.195 119.914 -0.024 0.000 2.295 150 V HA -0.064 4.054 4.120 -0.003 0.000 0.246 150 V C 2.709 178.793 176.094 -0.016 0.000 1.049 150 V CA 2.260 64.548 62.300 -0.020 0.000 1.024 150 V CB -0.452 31.348 31.823 -0.040 0.000 0.648 150 V HN 0.373 nan 8.190 nan 0.000 0.447 151 I N -0.291 120.267 120.570 -0.020 0.000 2.315 151 I HA -0.250 3.919 4.170 -0.003 0.000 0.248 151 I C 2.475 178.585 176.117 -0.011 0.000 1.117 151 I CA 1.801 63.094 61.300 -0.012 0.000 1.404 151 I CB -0.364 37.640 38.000 0.006 0.000 1.071 151 I HN 0.499 nan 8.210 nan 0.000 0.419 152 E N 0.644 120.841 120.200 -0.006 0.000 2.106 152 E HA -0.190 4.159 4.350 -0.003 0.000 0.192 152 E C 2.455 179.050 176.600 -0.008 0.000 0.984 152 E CA 1.382 57.779 56.400 -0.005 0.000 0.806 152 E CB -0.183 29.516 29.700 -0.002 0.000 0.750 152 E HN 0.614 nan 8.360 nan 0.000 0.458 153 S N 0.096 115.794 115.700 -0.004 0.000 2.453 153 S HA -0.076 4.392 4.470 -0.003 0.000 0.231 153 S C 1.883 176.483 174.600 -0.001 0.000 1.005 153 S CA 0.935 59.137 58.200 0.003 0.000 0.949 153 S CB -0.099 63.109 63.200 0.013 0.000 0.774 153 S HN -0.003 nan 8.310 nan 0.000 0.510 154 M N 0.893 120.478 119.600 -0.025 0.000 2.287 154 M HA 0.137 4.615 4.480 -0.003 0.000 0.266 154 M C 1.683 177.912 176.300 -0.118 0.000 1.079 154 M CA 0.831 56.077 55.300 -0.090 0.000 1.146 154 M CB -0.076 32.451 32.600 -0.123 0.000 1.374 154 M HN 0.380 nan 8.290 nan 0.000 0.435 155 N N -0.449 118.208 118.700 -0.070 0.000 2.216 155 N HA -0.090 4.649 4.740 -0.003 0.000 0.183 155 N C 1.521 177.005 175.510 -0.042 0.000 1.017 155 N CA 0.839 53.852 53.050 -0.062 0.000 0.861 155 N CB 0.093 38.555 38.487 -0.042 0.000 0.986 155 N HN 0.082 nan 8.380 nan 0.000 0.428 156 K N 0.874 121.259 120.400 -0.025 0.000 2.155 156 K HA -0.055 4.263 4.320 -0.003 0.000 0.203 156 K C 1.633 178.229 176.600 -0.007 0.000 1.052 156 K CA 0.651 56.931 56.287 -0.011 0.000 0.948 156 K CB -0.004 32.494 32.500 -0.003 0.000 0.728 156 K HN 0.336 nan 8.250 nan 0.000 0.448 157 E N 0.717 120.912 120.200 -0.008 0.000 2.150 157 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 157 E C 1.942 178.541 176.600 -0.001 0.000 0.985 157 E CA 0.576 56.983 56.400 0.012 0.000 0.814 157 E CB 0.132 29.854 29.700 0.037 0.000 0.752 157 E HN 0.047 nan 8.360 nan 0.000 0.466 158 L N 1.247 122.438 121.223 -0.053 0.000 2.072 158 L HA -0.078 4.261 4.340 -0.003 0.000 0.205 158 L C 2.107 178.968 176.870 -0.015 0.000 1.079 158 L CA 1.696 56.503 54.840 -0.055 0.000 0.752 158 L CB -0.163 41.832 42.059 -0.107 0.000 0.906 158 L HN -0.110 nan 8.230 nan 0.000 0.436 159 K N -0.608 119.784 120.400 -0.014 0.000 2.211 159 K HA -0.206 4.112 4.320 -0.003 0.000 0.203 159 K C 2.135 178.740 176.600 0.009 0.000 1.050 159 K CA 1.320 57.606 56.287 -0.002 0.000 0.945 159 K CB -0.052 32.448 32.500 -0.001 0.000 0.732 159 K HN 0.268 nan 8.250 nan 0.000 0.451 160 K N 1.154 121.560 120.400 0.011 0.000 2.001 160 K HA -0.107 4.211 4.320 -0.003 0.000 0.208 160 K C 1.925 178.541 176.600 0.026 0.000 1.048 160 K CA 1.268 57.566 56.287 0.019 0.000 0.932 160 K CB -0.052 32.461 32.500 0.022 0.000 0.715 160 K HN 0.020 nan 8.250 nan 0.000 0.437 161 I N 1.232 121.823 120.570 0.036 0.000 2.208 161 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 161 I C 2.267 178.406 176.117 0.037 0.000 1.097 161 I CA 1.152 62.480 61.300 0.047 0.000 1.363 161 I CB -0.265 37.779 38.000 0.074 0.000 1.051 161 I HN 0.193 nan 8.210 nan 0.000 0.413 162 I N 0.893 121.480 120.570 0.028 0.000 2.163 162 I HA -0.248 3.920 4.170 -0.003 0.000 0.243 162 I C 2.711 178.839 176.117 0.019 0.000 1.085 162 I CA 1.771 63.085 61.300 0.023 0.000 1.347 162 I CB -0.902 37.108 38.000 0.017 0.000 1.044 162 I HN 0.280 nan 8.210 nan 0.000 0.408 163 G N -0.097 108.714 108.800 0.017 0.000 2.440 163 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.218 163 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.218 163 G C 1.561 176.469 174.900 0.013 0.000 1.154 163 G CA 0.549 45.657 45.100 0.014 0.000 0.767 163 G HN 0.436 nan 8.290 nan 0.000 0.552 164 Q N -0.279 119.532 119.800 0.017 0.000 2.167 164 Q HA -0.013 4.325 4.340 -0.003 0.000 0.202 164 Q C 2.523 178.531 176.000 0.013 0.000 0.970 164 Q CA 1.443 57.256 55.803 0.016 0.000 0.855 164 Q CB -0.064 28.688 28.738 0.023 0.000 0.911 164 Q HN 0.584 nan 8.270 nan 0.000 0.438 165 V N -2.460 117.463 119.914 0.014 0.000 3.542 165 V HA 0.217 4.336 4.120 -0.003 0.000 0.296 165 V C 1.697 177.791 176.094 0.001 0.000 1.364 165 V CA 0.057 62.361 62.300 0.006 0.000 1.118 165 V CB 0.140 31.966 31.823 0.006 0.000 0.972 165 V HN 0.033 nan 8.190 nan 0.000 0.430 166 R N 2.829 123.332 120.500 0.004 0.000 2.105 166 R HA -0.110 4.229 4.340 -0.003 0.000 0.239 166 R C 1.719 178.015 176.300 -0.007 0.000 1.135 166 R CA 2.372 58.474 56.100 0.003 0.000 0.967 166 R CB -1.261 29.043 30.300 0.006 0.000 0.861 166 R HN 0.678 nan 8.270 nan 0.000 0.442 167 D N -0.560 119.834 120.400 -0.009 0.000 2.336 167 D HA 0.009 4.648 4.640 -0.003 0.000 0.229 167 D C 1.216 177.504 176.300 -0.021 0.000 1.061 167 D CA 0.294 54.285 54.000 -0.016 0.000 0.875 167 D CB -0.175 40.618 40.800 -0.012 0.000 0.904 167 D HN 0.506 nan 8.370 nan 0.000 0.525 168 Q N -1.015 118.773 119.800 -0.021 0.000 2.319 168 Q HA 0.464 4.803 4.340 -0.003 0.000 0.202 168 Q C 0.276 176.256 176.000 -0.033 0.000 0.896 168 Q CA 0.172 55.959 55.803 -0.027 0.000 0.942 168 Q CB 1.057 29.778 28.738 -0.029 0.000 1.083 168 Q HN 0.592 nan 8.270 nan 0.000 0.510 169 A N -0.206 122.594 122.820 -0.033 0.000 2.606 169 A HA 0.256 4.574 4.320 -0.003 0.000 0.293 169 A C 0.012 177.550 177.584 -0.076 0.000 1.082 169 A CA -0.561 51.451 52.037 -0.042 0.000 0.685 169 A CB 1.388 20.379 19.000 -0.014 0.000 1.284 169 A HN 0.113 nan 8.150 nan 0.000 0.408 170 E N 0.334 120.443 120.200 -0.152 0.000 2.028 170 E HA -0.104 4.245 4.350 -0.003 0.000 0.191 170 E C -0.031 176.414 176.600 -0.259 0.000 0.988 170 E CA 0.871 57.100 56.400 -0.284 0.000 0.799 170 E CB -0.115 29.253 29.700 -0.553 0.000 0.755 170 E HN 0.733 nan 8.360 nan 0.000 0.447 171 H N 0.364 119.435 119.070 0.002 0.000 2.487 171 H HA 0.027 4.581 4.556 -0.003 0.000 0.333 171 H C 1.017 176.349 175.328 0.006 0.000 1.114 171 H CA -0.341 55.710 56.048 0.005 0.000 1.310 171 H CB 1.832 31.598 29.762 0.006 0.000 1.462 171 H HN 0.172 nan 8.280 nan 0.000 0.516 172 L N 3.561 124.863 121.223 0.131 0.000 2.079 172 L HA -0.211 4.128 4.340 -0.003 0.000 0.210 172 L C 2.294 179.207 176.870 0.070 0.000 1.081 172 L CA 1.767 56.651 54.840 0.074 0.000 0.752 172 L CB -0.535 41.558 42.059 0.057 0.000 0.896 172 L HN 0.657 nan 8.230 nan 0.000 0.433 173 K N -2.096 118.353 120.400 0.081 0.000 2.097 173 K HA -0.148 4.170 4.320 -0.003 0.000 0.206 173 K C 1.690 178.328 176.600 0.063 0.000 1.049 173 K CA 1.869 58.191 56.287 0.058 0.000 0.933 173 K CB -1.019 31.502 32.500 0.035 0.000 0.717 173 K HN 0.314 nan 8.250 nan 0.000 0.442 174 T N 1.455 116.057 114.554 0.081 0.000 2.701 174 T HA -0.066 4.283 4.350 -0.003 0.000 0.263 174 T C 2.194 176.917 174.700 0.038 0.000 1.040 174 T CA 1.497 63.633 62.100 0.061 0.000 1.147 174 T CB -0.373 68.538 68.868 0.072 0.000 0.865 174 T HN 0.480 nan 8.240 nan 0.000 0.426 175 A N 1.015 123.858 122.820 0.038 0.000 1.978 175 A HA -0.059 4.259 4.320 -0.003 0.000 0.220 175 A C 2.570 180.174 177.584 0.033 0.000 1.170 175 A CA 1.282 53.334 52.037 0.025 0.000 0.636 175 A CB -1.055 17.959 19.000 0.023 0.000 0.810 175 A HN 0.354 nan 8.150 nan 0.000 0.448 176 V N 0.021 119.959 119.914 0.040 0.000 2.295 176 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 176 V C 2.651 178.780 176.094 0.058 0.000 1.049 176 V CA 2.081 64.407 62.300 0.043 0.000 1.024 176 V CB -0.693 31.154 31.823 0.040 0.000 0.648 176 V HN 0.563 nan 8.190 nan 0.000 0.447 177 Q N -1.069 118.768 119.800 0.062 0.000 2.297 177 Q HA -0.023 4.316 4.340 -0.003 0.000 0.204 177 Q C 2.092 178.146 176.000 0.090 0.000 0.962 177 Q CA 1.238 57.091 55.803 0.084 0.000 0.879 177 Q CB -0.392 28.392 28.738 0.076 0.000 0.947 177 Q HN 0.604 nan 8.270 nan 0.000 0.462 178 M N -0.228 119.394 119.600 0.038 0.000 2.175 178 M HA -0.105 4.373 4.480 -0.003 0.000 0.264 178 M C 2.126 178.483 176.300 0.095 0.000 1.063 178 M CA 1.450 56.749 55.300 -0.001 0.000 1.119 178 M CB -0.250 32.325 32.600 -0.041 0.000 1.377 178 M HN 0.168 nan 8.290 nan 0.000 0.415 179 A N -0.352 122.521 122.820 0.089 0.000 1.930 179 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 179 A C 2.195 179.871 177.584 0.153 0.000 1.175 179 A CA 1.260 53.361 52.037 0.108 0.000 0.627 179 A CB -0.838 18.200 19.000 0.064 0.000 0.815 179 A HN 0.279 nan 8.150 nan 0.000 0.443 180 V N -1.004 118.995 119.914 0.141 0.000 2.295 180 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 180 V C 2.278 178.496 176.094 0.207 0.000 1.049 180 V CA 2.176 64.561 62.300 0.141 0.000 1.024 180 V CB -0.964 30.917 31.823 0.098 0.000 0.648 180 V HN 0.649 nan 8.190 nan 0.000 0.447 181 F N 0.545 120.529 119.950 0.056 0.000 2.126 181 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 181 F C 2.048 177.881 175.800 0.056 0.000 1.096 181 F CA 1.754 59.788 58.000 0.057 0.000 1.255 181 F CB -0.298 38.733 39.000 0.052 0.000 0.997 181 F HN 0.075 nan 8.300 nan 0.000 0.479 182 I N -0.602 120.230 120.570 0.438 0.000 2.233 182 I HA -0.307 3.862 4.170 -0.003 0.000 0.243 182 I C 2.706 178.904 176.117 0.135 0.000 1.093 182 I CA 1.504 62.975 61.300 0.286 0.000 1.380 182 I CB -0.863 37.270 38.000 0.222 0.000 1.067 182 I HN 0.262 nan 8.210 nan 0.000 0.413 183 H N 1.614 120.728 119.070 0.074 0.000 2.319 183 H HA -0.206 4.348 4.556 -0.002 0.000 0.297 183 H C 1.722 177.053 175.328 0.005 0.000 1.097 183 H CA 2.049 58.114 56.048 0.028 0.000 1.285 183 H CB 0.013 29.782 29.762 0.011 0.000 1.368 183 H HN 0.289 nan 8.280 nan 0.000 0.495 184 N N 0.715 119.368 118.700 -0.077 0.000 2.396 184 N HA -0.068 4.671 4.740 -0.003 0.000 0.180 184 N C 1.607 177.048 175.510 -0.115 0.000 1.028 184 N CA 0.761 53.749 53.050 -0.105 0.000 0.893 184 N CB -0.063 38.404 38.487 -0.032 0.000 0.967 184 N HN 0.470 nan 8.380 nan 0.000 0.440 185 K N 0.416 120.730 120.400 -0.144 0.000 2.393 185 K HA 0.078 4.397 4.320 -0.003 0.000 0.193 185 K C 0.438 176.985 176.600 -0.090 0.000 1.026 185 K CA -0.058 56.148 56.287 -0.135 0.000 1.064 185 K CB 0.458 32.822 32.500 -0.227 0.000 0.833 185 K HN 0.017 nan 8.250 nan 0.000 0.521 186 K N 2.293 122.626 120.400 -0.111 0.000 2.402 186 K HA 0.036 4.354 4.320 -0.003 0.000 0.285 186 K C -0.547 176.007 176.600 -0.076 0.000 1.054 186 K CA 0.004 56.244 56.287 -0.080 0.000 1.001 186 K CB 0.476 32.925 32.500 -0.084 0.000 0.946 186 K HN -0.037 nan 8.250 nan 0.000 0.473 187 R N 3.936 124.406 120.500 -0.049 0.000 2.340 187 R HA 0.119 4.458 4.340 -0.003 0.000 0.300 187 R C -0.377 175.891 176.300 -0.053 0.000 1.069 187 R CA -0.072 55.997 56.100 -0.051 0.000 0.984 187 R CB 0.838 31.096 30.300 -0.070 0.000 1.003 187 R HN 0.432 nan 8.270 nan 0.000 0.459 188 K N 1.982 122.353 120.400 -0.048 0.000 2.478 188 K HA 0.386 4.705 4.320 -0.003 0.000 0.236 188 K C -0.426 176.149 176.600 -0.042 0.000 1.021 188 K CA -0.414 55.851 56.287 -0.037 0.000 1.010 188 K CB 1.860 34.345 32.500 -0.025 0.000 1.331 188 K HN 0.839 nan 8.250 nan 0.000 0.470 194 Y N 1.331 121.617 120.300 -0.023 0.000 2.295 194 Y HA 0.541 5.090 4.550 -0.002 0.000 0.331 194 Y C 1.487 177.364 175.900 -0.038 0.000 1.311 194 Y CA 0.325 58.409 58.100 -0.027 0.000 1.430 194 Y CB 1.104 39.550 38.460 -0.023 0.000 1.339 194 Y HN 0.391 nan 8.280 nan 0.000 0.552 195 S N 0.037 115.827 115.700 0.151 0.000 2.693 195 S HA 0.521 4.990 4.470 -0.003 0.000 0.276 195 S C 0.977 175.598 174.600 0.035 0.000 1.192 195 S CA -0.414 57.806 58.200 0.034 0.000 0.994 195 S CB 1.356 64.557 63.200 0.002 0.000 1.012 195 S HN 0.834 nan 8.310 nan 0.000 0.550 196 A N 1.347 124.155 122.820 -0.021 0.000 1.940 196 A HA 0.113 4.431 4.320 -0.003 0.000 0.219 196 A C 2.157 179.802 177.584 0.101 0.000 1.176 196 A CA 1.817 53.877 52.037 0.038 0.000 0.631 196 A CB -1.848 17.168 19.000 0.026 0.000 0.814 196 A HN 1.143 nan 8.150 nan 0.000 0.446 197 G N -0.473 108.411 108.800 0.140 0.000 2.421 197 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.216 197 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.216 197 G C 1.421 176.333 174.900 0.019 0.000 1.171 197 G CA 1.023 46.219 45.100 0.160 0.000 0.775 197 G HN 0.653 nan 8.290 nan 0.000 0.543 198 E N 0.119 120.336 120.200 0.028 0.000 2.085 198 E HA -0.106 4.243 4.350 -0.003 0.000 0.194 198 E C 2.777 179.327 176.600 -0.083 0.000 0.994 198 E CA 0.678 57.069 56.400 -0.016 0.000 0.801 198 E CB -0.092 29.644 29.700 0.060 0.000 0.743 198 E HN 0.360 nan 8.360 nan 0.000 0.453 199 R N 0.385 120.851 120.500 -0.056 0.000 2.075 199 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 199 R C 2.519 178.747 176.300 -0.120 0.000 1.126 199 R CA 0.934 56.987 56.100 -0.079 0.000 0.963 199 R CB -0.342 29.943 30.300 -0.025 0.000 0.858 199 R HN 0.235 nan 8.270 nan 0.000 0.435 200 I N 1.285 121.735 120.570 -0.201 0.000 2.315 200 I HA -0.230 3.939 4.170 -0.003 0.000 0.248 200 I C 2.221 178.185 176.117 -0.255 0.000 1.117 200 I CA 1.142 62.203 61.300 -0.399 0.000 1.404 200 I CB 0.078 37.516 38.000 -0.936 0.000 1.071 200 I HN 0.035 nan 8.210 nan 0.000 0.419 201 V N -1.671 118.161 119.914 -0.137 0.000 2.427 201 V HA -0.230 3.888 4.120 -0.003 0.000 0.248 201 V C 2.164 178.233 176.094 -0.042 0.000 1.051 201 V CA 2.156 64.449 62.300 -0.012 0.000 1.048 201 V CB -0.985 30.855 31.823 0.028 0.000 0.666 201 V HN 0.447 nan 8.190 nan 0.000 0.456 202 D N 0.742 121.089 120.400 -0.088 0.000 2.097 202 D HA -0.147 4.491 4.640 -0.003 0.000 0.195 202 D C 1.913 178.175 176.300 -0.063 0.000 0.989 202 D CA 2.159 56.102 54.000 -0.095 0.000 0.827 202 D CB -0.326 40.380 40.800 -0.157 0.000 0.966 202 D HN 0.535 nan 8.370 nan 0.000 0.456 203 I N 0.376 120.909 120.570 -0.061 0.000 2.127 203 I HA -0.248 3.920 4.170 -0.003 0.000 0.241 203 I C 2.197 178.312 176.117 -0.005 0.000 1.075 203 I CA 0.608 61.892 61.300 -0.027 0.000 1.334 203 I CB -0.188 37.811 38.000 -0.001 0.000 1.040 203 I HN 0.146 nan 8.210 nan 0.000 0.405 204 I N 0.891 121.460 120.570 -0.002 0.000 2.252 204 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 204 I C 2.840 178.976 176.117 0.031 0.000 1.102 204 I CA 1.619 62.947 61.300 0.046 0.000 1.385 204 I CB -1.581 36.494 38.000 0.125 0.000 1.064 204 I HN 0.188 nan 8.210 nan 0.000 0.414 205 A N 0.607 123.435 122.820 0.012 0.000 1.902 205 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 205 A C 2.434 180.014 177.584 -0.007 0.000 1.181 205 A CA 2.326 54.362 52.037 -0.002 0.000 0.623 205 A CB -1.052 17.939 19.000 -0.015 0.000 0.818 205 A HN 0.404 nan 8.150 nan 0.000 0.443 206 T N -0.305 114.242 114.554 -0.013 0.000 2.746 206 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 206 T C 1.681 176.380 174.700 -0.002 0.000 1.039 206 T CA 1.746 63.838 62.100 -0.013 0.000 1.142 206 T CB -0.410 68.446 68.868 -0.020 0.000 0.866 206 T HN 0.643 nan 8.240 nan 0.000 0.444 207 D N 0.640 121.044 120.400 0.007 0.000 2.117 207 D HA -0.037 4.601 4.640 -0.003 0.000 0.197 207 D C 1.964 178.273 176.300 0.014 0.000 0.987 207 D CA 0.754 54.764 54.000 0.016 0.000 0.829 207 D CB -0.295 40.525 40.800 0.034 0.000 0.961 207 D HN 0.356 nan 8.370 nan 0.000 0.460 208 I N 0.156 120.733 120.570 0.013 0.000 2.127 208 I HA -0.240 3.928 4.170 -0.003 0.000 0.241 208 I C 1.179 177.296 176.117 -0.000 0.000 1.075 208 I CA 1.096 62.400 61.300 0.007 0.000 1.334 208 I CB -0.296 37.705 38.000 0.001 0.000 1.040 208 I HN 0.028 nan 8.210 nan 0.000 0.405 209 Q N 1.793 121.591 119.800 -0.003 0.000 3.141 209 Q HA 0.275 4.613 4.340 -0.003 0.000 0.304 209 Q C 0.393 176.390 176.000 -0.004 0.000 1.305 209 Q CA 0.621 56.421 55.803 -0.006 0.000 0.929 209 Q CB -0.577 28.156 28.738 -0.009 0.000 1.701 209 Q HN 0.599 nan 8.270 nan 0.000 0.483 210 T N 0.000 114.553 114.554 -0.002 0.000 3.816 210 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 210 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 210 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658