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 1x33_1_A DATA FIRST_RESID 73 DATA SEQUENCE GITVLTHSEL SAEIGVTDSI VVSSELVMPY TVGTWLRGVA ANWSKYSWLS DATA SEQUENCE VRYTYIPSCP SSTAGSIHMG FQYDMADTVP VSVNQLSNLR GYVSGQVWSG DATA SEQUENCE SAGLcFINGT RcSDTSTAIS TTLDVSKLGK KWYPYKTSAD YATAVGVDVN DATA SEQUENCE IATPLVPARL VIALLDGSSS TAVAAGRIYC TYTIQMIEPT ASALNN 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 73 G C 0.000 174.935 174.900 0.058 0.000 0.946 73 G CA 0.000 45.125 45.100 0.041 0.000 0.502 74 I N 1.073 121.677 120.570 0.058 0.000 2.783 74 I HA 0.582 4.752 4.170 0.000 0.000 0.312 74 I C -0.133 176.016 176.117 0.052 0.000 0.988 74 I CA -0.552 60.781 61.300 0.055 0.000 1.182 74 I CB 2.053 40.109 38.000 0.094 0.000 1.368 74 I HN -0.112 nan 8.210 nan 0.000 0.511 75 T N 3.289 117.826 114.554 -0.029 0.000 2.949 75 T HA 0.428 4.778 4.350 0.000 0.000 0.300 75 T C -0.599 174.031 174.700 -0.117 0.000 0.988 75 T CA -0.392 61.671 62.100 -0.061 0.000 0.993 75 T CB 1.538 70.338 68.868 -0.112 0.000 0.984 75 T HN 0.177 nan 8.240 nan 0.000 0.442 76 V N 5.534 125.437 119.914 -0.018 0.000 2.513 76 V HA 0.760 4.880 4.120 0.000 0.000 0.299 76 V C -0.177 175.946 176.094 0.047 0.000 1.035 76 V CA -0.865 61.443 62.300 0.015 0.000 0.889 76 V CB 1.590 33.444 31.823 0.053 0.000 0.988 76 V HN 0.811 nan 8.190 nan 0.000 0.440 77 L N 2.191 123.469 121.223 0.092 0.000 2.424 77 L HA 0.925 5.266 4.340 0.000 0.000 0.258 77 L C -0.870 176.132 176.870 0.221 0.000 0.995 77 L CA -0.291 54.643 54.840 0.156 0.000 0.821 77 L CB 2.836 45.024 42.059 0.216 0.000 1.383 77 L HN 0.529 nan 8.230 nan 0.000 0.410 78 T N 1.134 115.796 114.554 0.179 0.000 2.848 78 T HA 0.607 4.957 4.350 0.000 0.000 0.285 78 T C -1.186 173.565 174.700 0.085 0.000 0.995 78 T CA -0.364 61.822 62.100 0.142 0.000 0.970 78 T CB 0.976 69.883 68.868 0.066 0.000 0.976 78 T HN 0.825 nan 8.240 nan 0.000 0.441 79 H N 0.373 119.266 119.070 -0.296 0.000 2.967 79 H HA 0.519 5.075 4.556 0.000 0.000 0.318 79 H C -1.570 173.207 175.328 -0.918 0.000 1.375 79 H CA -0.705 55.019 56.048 -0.540 0.000 1.132 79 H CB 1.806 31.283 29.762 -0.475 0.000 1.848 79 H HN 0.613 nan 8.280 nan 0.000 0.524 80 S N 1.160 116.176 115.700 -1.140 0.000 2.538 80 S HA 0.337 4.807 4.470 0.000 0.000 0.288 80 S C -1.167 172.931 174.600 -0.835 0.000 1.108 80 S CA -0.854 56.843 58.200 -0.838 0.000 0.971 80 S CB 2.151 65.076 63.200 -0.458 0.000 1.041 80 S HN 0.613 nan 8.310 nan 0.000 0.483 81 E N 0.952 120.947 120.200 -0.342 0.000 2.454 81 E HA 0.596 4.946 4.350 0.000 0.000 0.279 81 E C -1.423 175.262 176.600 0.142 0.000 1.029 81 E CA -1.148 55.195 56.400 -0.094 0.000 0.831 81 E CB 0.670 30.362 29.700 -0.013 0.000 1.405 81 E HN 0.322 nan 8.360 nan 0.000 0.463 82 L N 1.420 122.715 121.223 0.120 0.000 2.410 82 L HA 0.256 4.596 4.340 0.000 0.000 0.273 82 L C 0.552 177.396 176.870 -0.043 0.000 1.144 82 L CA 0.716 55.496 54.840 -0.101 0.000 0.863 82 L CB 1.265 43.220 42.059 -0.173 0.000 1.140 82 L HN 0.744 nan 8.230 nan 0.000 0.463 83 S N 3.295 118.952 115.700 -0.072 0.000 2.502 83 S HA 0.664 5.134 4.470 0.000 0.000 0.228 83 S C 0.207 174.796 174.600 -0.019 0.000 1.061 83 S CA 0.342 58.562 58.200 0.034 0.000 0.935 83 S CB 0.110 63.408 63.200 0.164 0.000 0.809 83 S HN 1.024 nan 8.310 nan 0.000 0.510 84 A N 0.620 123.388 122.820 -0.086 0.000 2.583 84 A HA 0.549 4.869 4.320 0.000 0.000 0.298 84 A C -1.576 175.955 177.584 -0.089 0.000 1.055 84 A CA -0.708 51.287 52.037 -0.070 0.000 0.714 84 A CB 0.825 19.797 19.000 -0.046 0.000 1.277 84 A HN 0.291 nan 8.150 nan 0.000 0.406 85 E N 1.618 121.782 120.200 -0.061 0.000 2.227 85 E HA 0.452 4.802 4.350 0.000 0.000 0.282 85 E C -0.642 175.958 176.600 -0.001 0.000 1.015 85 E CA -0.573 55.802 56.400 -0.041 0.000 0.823 85 E CB 1.310 30.989 29.700 -0.035 0.000 1.081 85 E HN 0.460 nan 8.360 nan 0.000 0.396 86 I N 1.625 122.219 120.570 0.040 0.000 2.460 86 I HA 0.458 4.628 4.170 0.000 0.000 0.298 86 I C 0.568 176.721 176.117 0.060 0.000 0.989 86 I CA -0.488 60.849 61.300 0.062 0.000 1.173 86 I CB 1.379 39.462 38.000 0.137 0.000 1.338 86 I HN 0.520 nan 8.210 nan 0.000 0.456 87 G N 4.027 112.847 108.800 0.034 0.000 2.662 87 G HA2 0.556 4.516 3.960 0.000 0.000 0.302 87 G HA3 0.556 4.516 3.960 0.000 0.000 0.302 87 G C -1.728 173.184 174.900 0.021 0.000 1.389 87 G CA -0.428 44.692 45.100 0.032 0.000 0.998 87 G HN 0.389 nan 8.290 nan 0.000 0.502 88 V N 1.446 121.377 119.914 0.028 0.000 2.630 88 V HA 0.893 5.013 4.120 0.000 0.000 0.305 88 V C 0.559 176.666 176.094 0.022 0.000 1.046 88 V CA 0.337 62.650 62.300 0.021 0.000 0.934 88 V CB 1.985 33.825 31.823 0.029 0.000 1.003 88 V HN 1.252 nan 8.190 nan 0.000 0.451 89 T N 1.088 115.652 114.554 0.017 0.000 2.676 89 T HA 0.503 4.853 4.350 0.000 0.000 0.269 89 T C 0.675 175.386 174.700 0.018 0.000 0.952 89 T CA 0.346 62.456 62.100 0.016 0.000 1.040 89 T CB 1.082 69.956 68.868 0.010 0.000 1.352 89 T HN 0.580 nan 8.240 nan 0.000 0.554 90 D N -0.181 120.227 120.400 0.014 0.000 2.333 90 D HA 0.399 5.040 4.640 0.000 0.000 0.208 90 D C 0.881 177.187 176.300 0.010 0.000 0.984 90 D CA 0.330 54.339 54.000 0.014 0.000 0.873 90 D CB -0.004 40.802 40.800 0.011 0.000 0.935 90 D HN 0.585 nan 8.370 nan 0.000 0.521 91 S N -0.898 114.807 115.700 0.007 0.000 2.536 91 S HA 0.574 5.044 4.470 0.000 0.000 0.298 91 S C -0.062 174.538 174.600 -0.000 0.000 1.083 91 S CA -0.537 57.664 58.200 0.002 0.000 0.995 91 S CB 1.984 65.184 63.200 -0.001 0.000 1.058 91 S HN 0.409 nan 8.310 nan 0.000 0.488 92 I N 2.045 122.611 120.570 -0.007 0.000 2.845 92 I HA 0.045 4.215 4.170 0.000 0.000 0.296 92 I C -0.684 175.426 176.117 -0.012 0.000 1.216 92 I CA 0.272 61.565 61.300 -0.012 0.000 1.438 92 I CB 0.179 38.161 38.000 -0.029 0.000 1.342 92 I HN 0.224 nan 8.210 nan 0.000 0.577 93 V N 7.255 127.163 119.914 -0.011 0.000 2.462 93 V HA 0.225 4.345 4.120 0.000 0.000 0.288 93 V C -0.165 175.917 176.094 -0.019 0.000 1.020 93 V CA -0.631 61.661 62.300 -0.013 0.000 0.857 93 V CB 1.588 33.405 31.823 -0.009 0.000 1.013 93 V HN 0.400 nan 8.190 nan 0.000 0.431 94 V N 4.426 124.326 119.914 -0.023 0.000 2.407 94 V HA 0.736 4.856 4.120 0.000 0.000 0.278 94 V C 0.453 176.528 176.094 -0.032 0.000 1.037 94 V CA -0.053 62.229 62.300 -0.030 0.000 0.900 94 V CB 1.647 33.451 31.823 -0.032 0.000 0.983 94 V HN 1.013 nan 8.190 nan 0.000 0.459 95 S N 3.048 118.722 115.700 -0.043 0.000 2.667 95 S HA 0.953 5.423 4.470 0.000 0.000 0.292 95 S C -0.500 174.060 174.600 -0.066 0.000 1.126 95 S CA -0.466 57.705 58.200 -0.047 0.000 0.881 95 S CB 2.254 65.425 63.200 -0.048 0.000 1.132 95 S HN 1.154 nan 8.310 nan 0.000 0.492 96 S N -0.235 115.424 115.700 -0.067 0.000 2.537 96 S HA 0.684 5.155 4.470 0.000 0.000 0.270 96 S C -1.905 172.639 174.600 -0.093 0.000 1.142 96 S CA -0.841 57.306 58.200 -0.088 0.000 0.870 96 S CB 1.772 64.933 63.200 -0.066 0.000 1.112 96 S HN 0.725 nan 8.310 nan 0.000 0.466 97 E N 1.667 121.791 120.200 -0.127 0.000 2.222 97 E HA 0.442 4.792 4.350 0.000 0.000 0.267 97 E C -0.741 175.802 176.600 -0.096 0.000 0.884 97 E CA -0.667 55.663 56.400 -0.117 0.000 0.764 97 E CB 2.190 31.793 29.700 -0.162 0.000 1.169 97 E HN 0.647 nan 8.360 nan 0.000 0.413 98 L N 1.283 122.457 121.223 -0.082 0.000 2.417 98 L HA 0.166 4.506 4.340 0.000 0.000 0.268 98 L C 0.522 177.409 176.870 0.028 0.000 1.158 98 L CA -0.532 54.266 54.840 -0.071 0.000 0.819 98 L CB 0.684 42.632 42.059 -0.185 0.000 1.112 98 L HN 0.281 nan 8.230 nan 0.000 0.458 99 V N 3.776 123.736 119.914 0.076 0.000 2.584 99 V HA 0.175 4.295 4.120 0.000 0.000 0.319 99 V C 0.240 176.548 176.094 0.355 0.000 1.363 99 V CA -0.083 62.323 62.300 0.177 0.000 1.518 99 V CB -0.637 31.240 31.823 0.090 0.000 1.514 99 V HN 0.679 nan 8.190 nan 0.000 0.553 100 M N -0.647 119.111 119.600 0.264 0.000 2.602 100 M HA 0.631 5.111 4.480 0.000 0.000 0.312 100 M C -2.363 173.989 176.300 0.087 0.000 1.181 100 M CA -1.983 53.437 55.300 0.200 0.000 0.910 100 M CB 2.076 34.677 32.600 0.001 0.000 1.723 100 M HN -0.166 nan 8.290 nan 0.000 0.459 101 P HA -0.230 nan 4.420 nan 0.000 0.218 101 P C 1.151 178.326 177.300 -0.208 0.000 1.154 101 P CA 1.749 64.644 63.100 -0.341 0.000 0.872 101 P CB -0.286 30.930 31.700 -0.806 0.000 0.790 102 Y N 0.566 120.597 120.300 -0.447 0.000 2.224 102 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 102 Y C 2.065 177.907 175.900 -0.096 0.000 1.146 102 Y CA 2.230 60.175 58.100 -0.259 0.000 1.182 102 Y CB -1.004 37.277 38.460 -0.299 0.000 0.983 102 Y HN 0.048 nan 8.280 nan 0.000 0.524 103 T N -3.984 110.680 114.554 0.183 0.000 3.060 103 T HA 0.067 4.417 4.350 0.000 0.000 0.249 103 T C 1.774 176.537 174.700 0.105 0.000 1.079 103 T CA 0.684 62.873 62.100 0.148 0.000 1.013 103 T CB -0.619 68.302 68.868 0.089 0.000 0.975 103 T HN 0.095 nan 8.240 nan 0.000 0.518 104 V N 1.461 121.446 119.914 0.118 0.000 2.295 104 V HA 0.293 4.413 4.120 0.000 0.000 0.246 104 V C 1.615 177.805 176.094 0.160 0.000 1.049 104 V CA 1.663 64.067 62.300 0.173 0.000 1.024 104 V CB -0.988 30.928 31.823 0.155 0.000 0.648 104 V HN 0.876 nan 8.190 nan 0.000 0.447 105 G N -2.562 106.311 108.800 0.122 0.000 2.576 105 G HA2 0.388 4.348 3.960 0.000 0.000 0.290 105 G HA3 0.388 4.348 3.960 0.000 0.000 0.290 105 G C 0.150 175.111 174.900 0.102 0.000 1.442 105 G CA 0.366 45.547 45.100 0.135 0.000 0.792 105 G HN -0.065 nan 8.290 nan 0.000 0.491 106 T N -0.188 114.435 114.554 0.114 0.000 2.622 106 T HA -0.161 4.189 4.350 0.000 0.000 0.266 106 T C 1.775 176.563 174.700 0.146 0.000 1.047 106 T CA 2.222 64.374 62.100 0.086 0.000 1.159 106 T CB -0.335 68.598 68.868 0.109 0.000 0.863 106 T HN 0.489 nan 8.240 nan 0.000 0.422 107 W N 1.522 122.877 121.300 0.091 0.000 2.304 107 W HA -0.189 4.471 4.660 0.000 0.000 0.328 107 W C 2.176 178.777 176.519 0.137 0.000 1.242 107 W CA 1.290 58.721 57.345 0.143 0.000 1.243 107 W CB -0.950 28.660 29.460 0.252 0.000 1.170 107 W HN 0.153 nan 8.180 nan 0.000 0.460 108 L N 1.573 123.083 121.223 0.479 0.000 2.079 108 L HA -0.209 4.131 4.340 0.000 0.000 0.210 108 L C 2.761 179.630 176.870 -0.001 0.000 1.081 108 L CA 2.589 57.543 54.840 0.191 0.000 0.752 108 L CB -1.090 40.988 42.059 0.033 0.000 0.896 108 L HN 0.151 nan 8.230 nan 0.000 0.433 109 R N -0.704 119.789 120.500 -0.012 0.000 2.103 109 R HA -0.170 4.170 4.340 0.000 0.000 0.242 109 R C 2.076 178.373 176.300 -0.004 0.000 1.142 109 R CA 1.686 57.745 56.100 -0.068 0.000 0.960 109 R CB -0.820 29.315 30.300 -0.275 0.000 0.858 109 R HN 0.530 nan 8.270 nan 0.000 0.439 110 G N -0.051 108.694 108.800 -0.092 0.000 2.430 110 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 110 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 110 G C 1.308 176.122 174.900 -0.144 0.000 1.146 110 G CA 0.564 45.591 45.100 -0.123 0.000 0.793 110 G HN 0.303 nan 8.290 nan 0.000 0.537 111 V N 0.980 120.768 119.914 -0.210 0.000 2.379 111 V HA 0.246 4.366 4.120 0.000 0.000 0.243 111 V C 3.017 179.196 176.094 0.141 0.000 1.035 111 V CA 1.998 64.220 62.300 -0.131 0.000 1.035 111 V CB -0.383 31.206 31.823 -0.391 0.000 0.673 111 V HN 0.353 nan 8.190 nan 0.000 0.457 112 A N 0.139 123.038 122.820 0.133 0.000 2.076 112 A HA -0.038 4.282 4.320 0.000 0.000 0.220 112 A C 2.307 180.041 177.584 0.250 0.000 1.160 112 A CA 1.986 54.185 52.037 0.271 0.000 0.653 112 A CB -0.907 18.210 19.000 0.195 0.000 0.801 112 A HN 0.982 nan 8.150 nan 0.000 0.455 113 A N -0.034 122.748 122.820 -0.064 0.000 2.119 113 A HA -0.086 4.234 4.320 0.000 0.000 0.217 113 A C 1.635 179.014 177.584 -0.342 0.000 1.153 113 A CA 1.062 52.708 52.037 -0.652 0.000 0.692 113 A CB -0.473 18.245 19.000 -0.469 0.000 0.799 113 A HN 0.631 nan 8.150 nan 0.000 0.458 114 N N -1.069 117.544 118.700 -0.145 0.000 2.461 114 N HA -0.009 4.731 4.740 0.000 0.000 0.188 114 N C -0.549 174.687 175.510 -0.458 0.000 1.134 114 N CA 0.390 53.227 53.050 -0.355 0.000 0.878 114 N CB 0.191 38.339 38.487 -0.565 0.000 0.972 114 N HN 0.591 nan 8.380 nan 0.000 0.456 115 W N -0.028 121.204 121.300 -0.114 0.000 2.844 115 W HA 0.255 4.915 4.660 0.000 0.000 0.340 115 W C 0.912 177.414 176.519 -0.028 0.000 1.093 115 W CA -0.706 56.610 57.345 -0.048 0.000 1.212 115 W CB 1.500 30.965 29.460 0.009 0.000 1.422 115 W HN -0.168 nan 8.180 nan 0.000 0.515 116 S N 1.045 116.869 115.700 0.207 0.000 2.357 116 S HA -0.023 4.447 4.470 0.000 0.000 0.221 116 S C 0.578 175.330 174.600 0.253 0.000 1.031 116 S CA 1.090 59.383 58.200 0.156 0.000 0.982 116 S CB 0.171 63.417 63.200 0.076 0.000 0.853 116 S HN 0.271 nan 8.310 nan 0.000 0.458 117 K N -0.406 120.141 120.400 0.244 0.000 2.346 117 K HA 0.576 4.897 4.320 0.000 0.000 0.238 117 K C -1.371 175.472 176.600 0.405 0.000 1.039 117 K CA -0.823 55.642 56.287 0.297 0.000 0.861 117 K CB 1.916 34.485 32.500 0.115 0.000 1.278 117 K HN 0.288 nan 8.250 nan 0.000 0.460 118 Y N -2.938 117.518 120.300 0.259 0.000 2.725 118 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 118 Y C -1.202 174.840 175.900 0.237 0.000 1.242 118 Y CA -1.177 57.049 58.100 0.210 0.000 1.059 118 Y CB 1.591 39.986 38.460 -0.107 0.000 1.306 118 Y HN 0.437 nan 8.280 nan 0.000 0.454 119 S N 0.409 116.090 115.700 -0.032 0.000 2.614 119 S HA 0.424 4.894 4.470 0.000 0.000 0.275 119 S C -1.922 172.609 174.600 -0.114 0.000 1.161 119 S CA -0.657 57.330 58.200 -0.356 0.000 0.969 119 S CB 0.392 63.053 63.200 -0.897 0.000 1.059 119 S HN 0.687 nan 8.310 nan 0.000 0.482 120 W N 4.443 125.755 121.300 0.021 0.000 2.181 120 W HA 0.302 4.962 4.660 0.000 0.000 0.335 120 W C 0.867 177.368 176.519 -0.030 0.000 1.310 120 W CA -0.519 56.854 57.345 0.047 0.000 1.226 120 W CB 0.625 30.108 29.460 0.039 0.000 1.155 120 W HN 0.572 nan 8.180 nan 0.000 0.565 121 L N 2.515 123.928 121.223 0.318 0.000 2.803 121 L HA 0.246 4.586 4.340 0.000 0.000 0.246 121 L C 0.126 177.056 176.870 0.100 0.000 1.100 121 L CA 0.656 55.580 54.840 0.140 0.000 0.919 121 L CB 0.297 42.424 42.059 0.112 0.000 1.285 121 L HN 0.327 nan 8.230 nan 0.000 0.522 122 S N -0.729 115.041 115.700 0.117 0.000 2.546 122 S HA 0.540 5.010 4.470 0.000 0.000 0.303 122 S C -1.644 172.898 174.600 -0.097 0.000 1.067 122 S CA -0.530 57.668 58.200 -0.003 0.000 0.944 122 S CB 0.504 63.703 63.200 -0.002 0.000 1.155 122 S HN -0.218 nan 8.310 nan 0.000 0.449 123 V N 5.423 125.183 119.914 -0.256 0.000 2.540 123 V HA 0.771 4.891 4.120 0.000 0.000 0.302 123 V C -0.015 175.859 176.094 -0.366 0.000 1.035 123 V CA -0.750 61.274 62.300 -0.460 0.000 0.873 123 V CB 1.833 33.176 31.823 -0.800 0.000 0.992 123 V HN 0.863 nan 8.190 nan 0.000 0.428 124 R N 3.436 123.675 120.500 -0.435 0.000 2.510 124 R HA 0.499 4.839 4.340 0.000 0.000 0.287 124 R C -2.267 173.807 176.300 -0.377 0.000 1.084 124 R CA -0.582 55.322 56.100 -0.327 0.000 0.934 124 R CB 1.540 31.657 30.300 -0.305 0.000 1.201 124 R HN 0.625 nan 8.270 nan 0.000 0.431 125 Y N 2.279 122.556 120.300 -0.039 0.000 2.353 125 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 125 Y C -0.058 175.828 175.900 -0.022 0.000 0.972 125 Y CA -0.296 57.792 58.100 -0.020 0.000 1.157 125 Y CB 2.410 40.853 38.460 -0.028 0.000 1.157 125 Y HN 0.426 nan 8.280 nan 0.000 0.495 126 T N 3.773 118.427 114.554 0.166 0.000 2.807 126 T HA 0.233 4.583 4.350 0.000 0.000 0.279 126 T C -1.291 173.544 174.700 0.224 0.000 0.993 126 T CA -0.685 61.507 62.100 0.154 0.000 0.970 126 T CB 0.618 69.562 68.868 0.126 0.000 0.950 126 T HN 0.424 nan 8.240 nan 0.000 0.441 127 Y N 3.677 124.021 120.300 0.074 0.000 2.334 127 Y HA 0.695 5.245 4.550 0.000 0.000 0.328 127 Y C -0.890 175.058 175.900 0.080 0.000 1.130 127 Y CA -1.357 56.779 58.100 0.061 0.000 1.163 127 Y CB 0.603 39.049 38.460 -0.022 0.000 1.207 127 Y HN 0.570 nan 8.280 nan 0.000 0.471 128 I N 8.800 128.894 120.570 -0.793 0.000 2.512 128 I HA 0.300 4.470 4.170 0.000 0.000 0.287 128 I C -2.374 173.300 176.117 -0.738 0.000 1.069 128 I CA -2.289 58.669 61.300 -0.569 0.000 1.056 128 I CB 2.381 40.296 38.000 -0.142 0.000 1.229 128 I HN 0.513 nan 8.210 nan 0.000 0.429 129 P HA 0.049 nan 4.420 nan 0.000 0.271 129 P C 0.082 177.341 177.300 -0.068 0.000 1.238 129 P CA 0.026 63.014 63.100 -0.187 0.000 0.794 129 P CB 0.948 32.661 31.700 0.023 0.000 0.959 130 S N -2.493 113.220 115.700 0.022 0.000 2.927 130 S HA 0.150 4.620 4.470 0.000 0.000 0.246 130 S C 0.565 175.199 174.600 0.056 0.000 0.907 130 S CA -0.479 57.739 58.200 0.031 0.000 1.326 130 S CB -1.397 61.815 63.200 0.021 0.000 1.216 130 S HN 0.707 nan 8.310 nan 0.000 0.652 131 C N 0.564 119.920 119.300 0.095 0.000 2.656 131 C HA 0.967 5.427 4.460 0.000 0.000 0.404 131 C C -2.769 172.268 174.990 0.079 0.000 1.423 131 C CA -1.914 57.158 59.018 0.090 0.000 1.784 131 C CB -0.117 27.697 27.740 0.124 0.000 2.093 131 C HN 0.271 nan 8.230 nan 0.000 0.492 132 P HA 0.454 nan 4.420 nan 0.000 0.282 132 P C 0.627 177.813 177.300 -0.190 0.000 1.259 132 P CA 0.016 63.082 63.100 -0.057 0.000 0.826 132 P CB 0.795 32.449 31.700 -0.077 0.000 1.064 133 S N 0.320 115.813 115.700 -0.346 0.000 2.500 133 S HA -0.093 4.377 4.470 0.000 0.000 0.239 133 S C 1.906 175.882 174.600 -1.040 0.000 0.989 133 S CA 1.871 59.516 58.200 -0.925 0.000 0.951 133 S CB -1.246 61.542 63.200 -0.687 0.000 0.759 133 S HN 0.587 nan 8.310 nan 0.000 0.523 134 S N 0.259 115.651 115.700 -0.514 0.000 2.524 134 S HA 0.363 4.833 4.470 0.000 0.000 0.216 134 S C 1.024 175.493 174.600 -0.218 0.000 0.987 134 S CA 0.278 58.276 58.200 -0.337 0.000 0.909 134 S CB -0.147 62.936 63.200 -0.195 0.000 0.781 134 S HN 0.328 nan 8.310 nan 0.000 0.521 135 T N 3.169 117.617 114.554 -0.176 0.000 2.888 135 T HA 0.522 4.872 4.350 0.000 0.000 0.301 135 T C 0.311 175.066 174.700 0.090 0.000 1.001 135 T CA 0.130 62.227 62.100 -0.006 0.000 1.147 135 T CB 1.109 70.023 68.868 0.076 0.000 0.931 135 T HN 0.464 nan 8.240 nan 0.000 0.541 136 A N 2.618 125.489 122.820 0.086 0.000 2.306 136 A HA 0.887 5.207 4.320 0.000 0.000 0.314 136 A C 0.646 178.305 177.584 0.125 0.000 1.164 136 A CA -0.016 52.095 52.037 0.124 0.000 0.822 136 A CB 0.560 19.605 19.000 0.075 0.000 1.130 136 A HN 1.317 nan 8.150 nan 0.000 0.496 137 G N -0.150 108.729 108.800 0.132 0.000 2.321 137 G HA2 0.561 4.521 3.960 0.000 0.000 0.339 137 G HA3 0.561 4.521 3.960 0.000 0.000 0.339 137 G C -0.711 174.209 174.900 0.033 0.000 1.518 137 G CA -0.078 45.069 45.100 0.078 0.000 0.994 137 G HN 2.006 nan 8.290 nan 0.000 0.668 138 S N -0.577 115.114 115.700 -0.015 0.000 2.595 138 S HA 0.862 5.332 4.470 0.000 0.000 0.281 138 S C -0.591 173.877 174.600 -0.220 0.000 1.117 138 S CA -0.729 57.393 58.200 -0.130 0.000 0.873 138 S CB 2.345 65.505 63.200 -0.067 0.000 1.108 138 S HN 1.684 nan 8.310 nan 0.000 0.477 139 I N 1.204 121.487 120.570 -0.479 0.000 2.740 139 I HA 0.611 4.782 4.170 0.000 0.000 0.303 139 I C -1.366 174.280 176.117 -0.786 0.000 1.044 139 I CA -0.694 60.305 61.300 -0.501 0.000 1.064 139 I CB 1.780 39.387 38.000 -0.655 0.000 1.249 139 I HN 0.832 nan 8.210 nan 0.000 0.433 140 H N 6.971 125.913 119.070 -0.213 0.000 2.930 140 H HA 0.594 5.150 4.556 0.000 0.000 0.371 140 H C -1.302 173.906 175.328 -0.200 0.000 1.169 140 H CA -0.824 55.112 56.048 -0.188 0.000 1.157 140 H CB 2.378 32.156 29.762 0.027 0.000 1.789 140 H HN 0.487 nan 8.280 nan 0.000 0.547 141 M N 1.081 120.585 119.600 -0.160 0.000 2.470 141 M HA 0.553 5.033 4.480 0.000 0.000 0.285 141 M C -0.279 175.904 176.300 -0.195 0.000 1.213 141 M CA -0.655 54.522 55.300 -0.205 0.000 0.901 141 M CB 3.501 35.923 32.600 -0.297 0.000 1.718 141 M HN 0.809 nan 8.290 nan 0.000 0.469 142 G N 0.928 109.568 108.800 -0.266 0.000 2.608 142 G HA2 0.802 4.762 3.960 0.000 0.000 0.291 142 G HA3 0.802 4.762 3.960 0.000 0.000 0.291 142 G C -2.326 172.327 174.900 -0.413 0.000 1.425 142 G CA -0.505 44.440 45.100 -0.257 0.000 0.787 142 G HN 0.425 nan 8.290 nan 0.000 0.484 143 F N -0.142 119.769 119.950 -0.065 0.000 2.538 143 F HA 0.731 5.258 4.527 0.000 0.000 0.325 143 F C 0.522 176.127 175.800 -0.324 0.000 1.066 143 F CA -0.571 57.288 58.000 -0.236 0.000 0.946 143 F CB 2.471 41.303 39.000 -0.282 0.000 1.199 143 F HN 0.271 nan 8.300 nan 0.000 0.473 144 Q N 0.772 120.400 119.800 -0.287 0.000 2.421 144 Q HA 0.349 4.690 4.340 0.000 0.000 0.280 144 Q C -1.140 174.562 176.000 -0.497 0.000 1.085 144 Q CA -0.576 55.075 55.803 -0.252 0.000 0.807 144 Q CB 2.725 31.424 28.738 -0.066 0.000 1.405 144 Q HN 0.765 nan 8.270 nan 0.000 0.419 145 Y N -1.069 119.281 120.300 0.083 0.000 2.452 145 Y HA 0.125 4.675 4.550 0.000 0.000 0.262 145 Y C 0.275 176.218 175.900 0.072 0.000 1.089 145 Y CA -0.358 57.783 58.100 0.070 0.000 1.262 145 Y CB 0.949 39.443 38.460 0.056 0.000 1.236 145 Y HN 0.513 nan 8.280 nan 0.000 0.512 146 D N 0.777 121.293 120.400 0.195 0.000 2.479 146 D HA 0.115 4.755 4.640 0.000 0.000 0.218 146 D C 1.252 177.612 176.300 0.100 0.000 1.131 146 D CA 0.026 54.107 54.000 0.135 0.000 0.916 146 D CB 0.490 41.355 40.800 0.109 0.000 1.022 146 D HN -0.022 nan 8.370 nan 0.000 0.515 147 M N 2.214 121.877 119.600 0.105 0.000 2.327 147 M HA -0.200 4.280 4.480 0.000 0.000 0.258 147 M C 1.702 178.046 176.300 0.073 0.000 1.079 147 M CA 0.994 56.351 55.300 0.096 0.000 1.056 147 M CB -1.225 31.457 32.600 0.136 0.000 1.387 147 M HN 0.523 nan 8.290 nan 0.000 0.423 148 A N -0.862 121.995 122.820 0.062 0.000 2.123 148 A HA -0.023 4.297 4.320 0.000 0.000 0.214 148 A C 0.697 178.304 177.584 0.039 0.000 1.152 148 A CA 0.217 52.280 52.037 0.044 0.000 0.728 148 A CB -0.328 18.694 19.000 0.036 0.000 0.814 148 A HN 0.310 nan 8.150 nan 0.000 0.464 149 D N 0.983 121.410 120.400 0.045 0.000 2.400 149 D HA 0.222 4.862 4.640 0.000 0.000 0.238 149 D C 0.219 176.535 176.300 0.027 0.000 1.157 149 D CA 0.697 54.720 54.000 0.038 0.000 0.889 149 D CB 0.466 41.295 40.800 0.047 0.000 1.199 149 D HN 0.136 nan 8.370 nan 0.000 0.436 150 T N 0.463 115.028 114.554 0.018 0.000 2.884 150 T HA 0.181 4.531 4.350 0.000 0.000 0.298 150 T C 0.265 174.967 174.700 0.005 0.000 0.998 150 T CA -0.590 61.517 62.100 0.010 0.000 1.124 150 T CB 1.157 70.028 68.868 0.005 0.000 0.931 150 T HN 0.148 nan 8.240 nan 0.000 0.531 151 V N 5.972 125.887 119.914 0.001 0.000 2.572 151 V HA 0.238 4.358 4.120 0.000 0.000 0.291 151 V C -2.022 174.062 176.094 -0.016 0.000 1.039 151 V CA -1.879 60.416 62.300 -0.009 0.000 1.055 151 V CB 0.364 32.180 31.823 -0.011 0.000 0.969 151 V HN 0.723 nan 8.190 nan 0.000 0.482 152 P HA -0.023 nan 4.420 nan 0.000 0.269 152 P C 0.143 177.421 177.300 -0.037 0.000 1.200 152 P CA 0.889 63.968 63.100 -0.034 0.000 0.779 152 P CB 0.281 31.955 31.700 -0.042 0.000 0.841 153 V N -2.486 117.402 119.914 -0.044 0.000 3.440 153 V HA 0.343 4.463 4.120 0.000 0.000 0.301 153 V C -0.128 175.933 176.094 -0.055 0.000 1.555 153 V CA 0.429 62.704 62.300 -0.042 0.000 1.095 153 V CB -0.090 31.714 31.823 -0.031 0.000 0.936 153 V HN 0.609 nan 8.190 nan 0.000 0.452 154 S N -1.242 114.414 115.700 -0.074 0.000 2.556 154 S HA 0.622 5.092 4.470 0.000 0.000 0.271 154 S C 0.423 174.939 174.600 -0.140 0.000 1.135 154 S CA 0.141 58.285 58.200 -0.093 0.000 0.858 154 S CB 1.892 65.044 63.200 -0.080 0.000 1.114 154 S HN 0.210 nan 8.310 nan 0.000 0.468 155 V N 2.031 121.833 119.914 -0.187 0.000 2.392 155 V HA -0.171 3.950 4.120 0.000 0.000 0.249 155 V C 2.689 178.627 176.094 -0.260 0.000 1.059 155 V CA 2.474 64.592 62.300 -0.302 0.000 1.051 155 V CB -1.490 30.113 31.823 -0.367 0.000 0.658 155 V HN 0.966 nan 8.190 nan 0.000 0.455 156 N N 0.530 119.117 118.700 -0.187 0.000 2.043 156 N HA -0.223 4.517 4.740 0.000 0.000 0.193 156 N C 1.950 177.348 175.510 -0.187 0.000 1.037 156 N CA 2.027 54.972 53.050 -0.175 0.000 0.851 156 N CB -0.274 38.144 38.487 -0.115 0.000 1.027 156 N HN 0.579 nan 8.380 nan 0.000 0.422 157 Q N -0.054 119.662 119.800 -0.140 0.000 2.061 157 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 157 Q C 2.202 178.119 176.000 -0.139 0.000 0.984 157 Q CA 1.214 56.948 55.803 -0.115 0.000 0.846 157 Q CB -0.361 28.330 28.738 -0.078 0.000 0.902 157 Q HN 0.458 nan 8.270 nan 0.000 0.421 158 L N 1.231 122.362 121.223 -0.153 0.000 2.265 158 L HA -0.151 4.189 4.340 0.000 0.000 0.215 158 L C 2.401 179.103 176.870 -0.281 0.000 1.117 158 L CA 1.231 55.999 54.840 -0.121 0.000 0.782 158 L CB -0.189 41.842 42.059 -0.048 0.000 0.914 158 L HN 0.283 nan 8.230 nan 0.000 0.441 159 S N -1.891 113.451 115.700 -0.597 0.000 2.489 159 S HA -0.102 4.368 4.470 0.000 0.000 0.228 159 S C 1.387 175.683 174.600 -0.507 0.000 0.995 159 S CA 0.813 58.303 58.200 -1.184 0.000 0.934 159 S CB -0.558 62.055 63.200 -0.978 0.000 0.771 159 S HN 0.577 nan 8.310 nan 0.000 0.522 160 N N 0.854 119.401 118.700 -0.255 0.000 2.409 160 N HA 0.192 4.933 4.740 0.000 0.000 0.179 160 N C 0.196 175.692 175.510 -0.024 0.000 1.032 160 N CA 0.095 53.079 53.050 -0.111 0.000 0.898 160 N CB -0.137 38.304 38.487 -0.077 0.000 0.971 160 N HN 0.398 nan 8.380 nan 0.000 0.441 161 L N 1.375 122.597 121.223 -0.002 0.000 2.479 161 L HA 0.107 4.447 4.340 0.000 0.000 0.270 161 L C 1.099 178.054 176.870 0.141 0.000 1.236 161 L CA -0.230 54.660 54.840 0.083 0.000 0.823 161 L CB 0.278 42.384 42.059 0.079 0.000 1.098 161 L HN 0.151 nan 8.230 nan 0.000 0.500 162 R N 0.455 121.081 120.500 0.210 0.000 2.438 162 R HA 0.217 4.557 4.340 0.000 0.000 0.287 162 R C 0.723 177.185 176.300 0.269 0.000 1.077 162 R CA 0.800 57.048 56.100 0.247 0.000 1.034 162 R CB 0.519 31.014 30.300 0.324 0.000 0.993 162 R HN 0.879 nan 8.270 nan 0.000 0.459 163 G N 2.908 111.838 108.800 0.217 0.000 2.160 163 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 163 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 163 G C -0.173 174.757 174.900 0.050 0.000 1.008 163 G CA 0.486 45.681 45.100 0.159 0.000 0.724 163 G HN 0.740 nan 8.290 nan 0.000 0.514 164 Y N -0.093 120.197 120.300 -0.016 0.000 2.652 164 Y HA 0.418 4.968 4.550 0.000 0.000 0.344 164 Y C 0.429 176.304 175.900 -0.042 0.000 1.254 164 Y CA 0.558 58.633 58.100 -0.043 0.000 1.480 164 Y CB 0.990 39.445 38.460 -0.009 0.000 1.345 164 Y HN 0.773 nan 8.280 nan 0.000 0.617 165 V N 5.116 124.411 119.914 -1.031 0.000 2.950 165 V HA 0.569 4.689 4.120 0.000 0.000 0.295 165 V C -1.567 173.956 176.094 -0.953 0.000 1.297 165 V CA 0.252 62.094 62.300 -0.763 0.000 0.962 165 V CB 1.844 33.446 31.823 -0.368 0.000 1.081 165 V HN 1.159 nan 8.190 nan 0.000 0.432 166 S N 4.426 119.718 115.700 -0.680 0.000 2.564 166 S HA 1.044 5.515 4.470 0.000 0.000 0.274 166 S C -0.483 173.879 174.600 -0.396 0.000 1.124 166 S CA 0.158 58.006 58.200 -0.587 0.000 0.869 166 S CB 1.974 64.969 63.200 -0.341 0.000 1.105 166 S HN 2.435 nan 8.310 nan 0.000 0.472 167 G N 1.076 109.613 108.800 -0.438 0.000 2.466 167 G HA2 0.430 4.390 3.960 0.000 0.000 0.291 167 G HA3 0.430 4.390 3.960 0.000 0.000 0.291 167 G C -1.972 172.725 174.900 -0.337 0.000 1.460 167 G CA -0.896 44.011 45.100 -0.322 0.000 0.791 167 G HN 0.852 nan 8.290 nan 0.000 0.505 168 Q N 0.122 119.710 119.800 -0.355 0.000 2.337 168 Q HA 0.244 4.584 4.340 0.000 0.000 0.270 168 Q C 1.291 177.097 176.000 -0.323 0.000 1.002 168 Q CA -0.487 55.079 55.803 -0.395 0.000 0.888 168 Q CB 2.148 30.427 28.738 -0.765 0.000 1.222 168 Q HN 0.275 nan 8.270 nan 0.000 0.400 169 V N 2.569 122.418 119.914 -0.108 0.000 2.636 169 V HA -0.227 3.893 4.120 0.000 0.000 0.258 169 V C 1.413 177.654 176.094 0.245 0.000 1.092 169 V CA 1.863 64.204 62.300 0.069 0.000 1.110 169 V CB -0.674 31.230 31.823 0.135 0.000 0.685 169 V HN 0.929 nan 8.190 nan 0.000 0.481 170 W N -1.654 119.704 121.300 0.097 0.000 3.220 170 W HA 0.462 5.122 4.660 0.000 0.000 0.328 170 W C 0.755 177.315 176.519 0.069 0.000 1.205 170 W CA 0.111 57.503 57.345 0.078 0.000 1.773 170 W CB -0.579 28.904 29.460 0.039 0.000 1.086 170 W HN 0.212 nan 8.180 nan 0.000 0.622 171 S N 0.255 115.740 115.700 -0.358 0.000 2.738 171 S HA 0.601 5.071 4.470 0.000 0.000 0.284 171 S C 1.166 175.716 174.600 -0.084 0.000 1.146 171 S CA 0.729 58.717 58.200 -0.355 0.000 0.997 171 S CB 0.925 63.769 63.200 -0.593 0.000 1.081 171 S HN 0.746 nan 8.310 nan 0.000 0.553 172 G N 0.591 109.341 108.800 -0.084 0.000 2.141 172 G HA2 -0.259 3.701 3.960 0.000 0.000 0.231 172 G HA3 -0.259 3.701 3.960 0.000 0.000 0.231 172 G C 0.705 175.582 174.900 -0.038 0.000 0.984 172 G CA 0.768 45.856 45.100 -0.019 0.000 0.660 172 G HN 1.332 nan 8.290 nan 0.000 0.525 173 S N -0.581 115.091 115.700 -0.046 0.000 2.547 173 S HA 0.348 4.818 4.470 0.000 0.000 0.235 173 S C 2.258 176.818 174.600 -0.067 0.000 0.980 173 S CA 1.304 59.472 58.200 -0.053 0.000 0.941 173 S CB 0.094 63.282 63.200 -0.020 0.000 0.763 173 S HN 1.642 nan 8.310 nan 0.000 0.532 174 A N 1.451 124.231 122.820 -0.067 0.000 2.132 174 A HA 0.468 4.788 4.320 0.000 0.000 0.213 174 A C 2.144 179.647 177.584 -0.135 0.000 1.154 174 A CA 0.636 52.614 52.037 -0.098 0.000 0.753 174 A CB -1.069 17.877 19.000 -0.090 0.000 0.826 174 A HN 0.577 nan 8.150 nan 0.000 0.469 175 G N -0.168 108.594 108.800 -0.063 0.000 2.559 175 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 175 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 175 G C 1.368 176.247 174.900 -0.036 0.000 1.126 175 G CA 0.731 45.843 45.100 0.020 0.000 0.778 175 G HN 0.404 nan 8.290 nan 0.000 0.543 176 L N 1.734 122.892 121.223 -0.108 0.000 2.043 176 L HA -0.211 4.129 4.340 0.000 0.000 0.212 176 L C 2.978 179.754 176.870 -0.156 0.000 1.075 176 L CA 2.734 57.489 54.840 -0.143 0.000 0.752 176 L CB -1.353 40.620 42.059 -0.144 0.000 0.891 176 L HN 0.464 nan 8.230 nan 0.000 0.432 177 c N -0.051 118.417 118.600 -0.220 0.000 2.396 177 c HA -0.260 4.310 4.570 0.000 0.000 0.277 177 c C 2.590 176.554 174.090 -0.210 0.000 1.231 177 c CA 0.705 56.881 56.329 -0.255 0.000 1.775 177 c CB -1.938 40.355 42.510 -0.361 0.000 2.036 177 c HN 0.531 nan 8.230 nan 0.000 0.484 178 F N 1.583 121.475 119.950 -0.098 0.000 2.269 178 F HA 0.110 4.637 4.527 0.000 0.000 0.301 178 F C 2.338 178.060 175.800 -0.130 0.000 1.082 178 F CA 1.357 59.298 58.000 -0.099 0.000 1.360 178 F CB -0.594 38.354 39.000 -0.087 0.000 1.041 178 F HN 0.233 nan 8.300 nan 0.000 0.512 179 I N 0.126 120.704 120.570 0.015 0.000 2.617 179 I HA -0.169 4.001 4.170 0.000 0.000 0.256 179 I C 0.707 176.751 176.117 -0.121 0.000 1.167 179 I CA 0.921 62.155 61.300 -0.110 0.000 1.469 179 I CB -0.369 37.490 38.000 -0.234 0.000 1.098 179 I HN 0.165 nan 8.210 nan 0.000 0.436 180 N N 1.200 119.842 118.700 -0.098 0.000 2.723 180 N HA 0.097 4.837 4.740 0.000 0.000 0.290 180 N C 0.141 175.613 175.510 -0.063 0.000 1.882 180 N CA -0.363 52.635 53.050 -0.086 0.000 0.851 180 N CB 0.102 38.531 38.487 -0.096 0.000 1.234 180 N HN 0.062 nan 8.380 nan 0.000 0.491 181 G N 0.454 109.231 108.800 -0.038 0.000 2.824 181 G HA2 0.230 4.190 3.960 0.000 0.000 0.295 181 G HA3 0.230 4.190 3.960 0.000 0.000 0.295 181 G C 0.406 175.284 174.900 -0.037 0.000 0.371 181 G CA 1.198 46.286 45.100 -0.019 0.000 1.167 181 G HN 0.970 nan 8.290 nan 0.000 0.196 182 T N 0.687 115.209 114.554 -0.054 0.000 2.597 182 T HA 0.868 5.218 4.350 0.000 0.000 0.247 182 T C 0.915 175.579 174.700 -0.060 0.000 0.894 182 T CA 0.492 62.558 62.100 -0.056 0.000 1.250 182 T CB 0.334 69.162 68.868 -0.068 0.000 1.600 182 T HN 1.386 nan 8.240 nan 0.000 0.456 183 R N 0.767 121.228 120.500 -0.065 0.000 2.891 183 R HA 0.539 4.879 4.340 0.000 0.000 0.248 183 R C -0.036 176.209 176.300 -0.091 0.000 1.439 183 R CA -0.505 55.557 56.100 -0.063 0.000 1.288 183 R CB -1.596 28.673 30.300 -0.051 0.000 1.212 183 R HN 0.712 nan 8.270 nan 0.000 0.605 184 c N 2.151 120.683 118.600 -0.113 0.000 2.289 184 c HA 0.613 5.183 4.570 0.000 0.000 0.340 184 c C 1.917 175.933 174.090 -0.124 0.000 1.152 184 c CA 0.288 56.515 56.329 -0.170 0.000 1.650 184 c CB -0.104 42.241 42.510 -0.276 0.000 2.203 184 c HN 0.953 nan 8.230 nan 0.000 0.511 185 S N 2.625 118.261 115.700 -0.107 0.000 2.433 185 S HA 0.030 4.500 4.470 0.000 0.000 0.216 185 S C 0.932 175.487 174.600 -0.076 0.000 1.031 185 S CA 0.361 58.517 58.200 -0.074 0.000 0.931 185 S CB -0.070 63.096 63.200 -0.057 0.000 0.875 185 S HN 0.820 nan 8.310 nan 0.000 0.553 186 D N 2.888 123.237 120.400 -0.086 0.000 2.558 186 D HA 0.167 4.807 4.640 0.000 0.000 0.221 186 D C 0.221 176.460 176.300 -0.101 0.000 1.143 186 D CA 0.076 54.031 54.000 -0.076 0.000 1.010 186 D CB -0.093 40.670 40.800 -0.062 0.000 1.068 186 D HN 0.287 nan 8.370 nan 0.000 0.511 187 T N -2.248 112.248 114.554 -0.097 0.000 3.214 187 T HA 0.125 4.475 4.350 0.000 0.000 0.264 187 T C 1.302 175.990 174.700 -0.020 0.000 1.012 187 T CA -0.522 61.517 62.100 -0.101 0.000 0.901 187 T CB 0.173 68.956 68.868 -0.142 0.000 1.070 187 T HN 0.047 nan 8.240 nan 0.000 0.561 188 S N 2.431 118.116 115.700 -0.025 0.000 2.368 188 S HA -0.112 4.358 4.470 0.000 0.000 0.225 188 S C 2.390 176.979 174.600 -0.018 0.000 1.030 188 S CA 1.832 60.025 58.200 -0.012 0.000 0.999 188 S CB -0.549 62.641 63.200 -0.017 0.000 0.844 188 S HN 0.898 nan 8.310 nan 0.000 0.459 189 T N 0.411 114.944 114.554 -0.034 0.000 3.067 189 T HA 0.371 4.721 4.350 0.000 0.000 0.261 189 T C 0.750 175.429 174.700 -0.035 0.000 1.110 189 T CA 0.405 62.475 62.100 -0.050 0.000 1.113 189 T CB -0.371 68.457 68.868 -0.067 0.000 0.917 189 T HN 0.310 nan 8.240 nan 0.000 0.499 190 A N 1.838 124.658 122.820 -0.000 0.000 2.561 190 A HA 0.369 4.689 4.320 0.000 0.000 0.251 190 A C 0.376 177.996 177.584 0.061 0.000 1.062 190 A CA -0.055 52.017 52.037 0.058 0.000 0.761 190 A CB -0.768 18.329 19.000 0.161 0.000 0.986 190 A HN 0.674 nan 8.150 nan 0.000 0.510 191 I N 3.406 124.009 120.570 0.056 0.000 2.268 191 I HA 0.271 4.441 4.170 0.000 0.000 0.290 191 I C 0.533 176.690 176.117 0.066 0.000 1.125 191 I CA 0.342 61.657 61.300 0.024 0.000 1.236 191 I CB 0.187 38.213 38.000 0.044 0.000 1.469 191 I HN 0.561 nan 8.210 nan 0.000 0.512 192 S N 3.766 119.486 115.700 0.032 0.000 2.543 192 S HA 0.545 5.015 4.470 0.000 0.000 0.271 192 S C -0.773 173.790 174.600 -0.062 0.000 1.148 192 S CA -0.362 57.840 58.200 0.003 0.000 0.914 192 S CB 2.110 65.315 63.200 0.009 0.000 1.096 192 S HN 0.462 nan 8.310 nan 0.000 0.471 193 T N 1.823 116.343 114.554 -0.056 0.000 2.916 193 T HA 0.749 5.099 4.350 0.000 0.000 0.292 193 T C -0.831 173.909 174.700 0.067 0.000 1.055 193 T CA -0.250 61.836 62.100 -0.024 0.000 1.009 193 T CB 1.831 70.640 68.868 -0.098 0.000 1.118 193 T HN 0.701 nan 8.240 nan 0.000 0.497 194 T N 2.453 117.094 114.554 0.145 0.000 2.887 194 T HA 0.660 5.010 4.350 0.000 0.000 0.288 194 T C -0.999 173.829 174.700 0.213 0.000 1.021 194 T CA -0.697 61.473 62.100 0.118 0.000 1.000 194 T CB 1.088 69.939 68.868 -0.028 0.000 1.034 194 T HN 0.482 nan 8.240 nan 0.000 0.467 195 L N 4.369 125.559 121.223 -0.054 0.000 2.326 195 L HA 0.455 4.795 4.340 0.000 0.000 0.278 195 L C 0.002 176.765 176.870 -0.178 0.000 1.092 195 L CA -0.276 54.344 54.840 -0.367 0.000 0.810 195 L CB 0.945 42.694 42.059 -0.516 0.000 1.153 195 L HN 0.710 nan 8.230 nan 0.000 0.439 196 D N 4.530 124.848 120.400 -0.137 0.000 2.551 196 D HA -0.009 4.631 4.640 0.000 0.000 0.223 196 D C 1.246 177.510 176.300 -0.060 0.000 1.144 196 D CA -0.236 53.724 54.000 -0.067 0.000 1.025 196 D CB 0.441 41.213 40.800 -0.047 0.000 1.085 196 D HN 0.368 nan 8.370 nan 0.000 0.506 197 V N 2.135 122.022 119.914 -0.045 0.000 2.370 197 V HA -0.381 3.739 4.120 0.000 0.000 0.252 197 V C 2.599 178.686 176.094 -0.012 0.000 1.068 197 V CA 2.382 64.683 62.300 0.000 0.000 1.061 197 V CB -0.938 30.898 31.823 0.021 0.000 0.656 197 V HN 0.543 nan 8.190 nan 0.000 0.455 198 S N 0.412 116.093 115.700 -0.032 0.000 2.383 198 S HA -0.173 4.297 4.470 0.000 0.000 0.229 198 S C 1.327 175.896 174.600 -0.051 0.000 1.030 198 S CA 1.118 59.293 58.200 -0.041 0.000 1.002 198 S CB -0.334 62.843 63.200 -0.038 0.000 0.829 198 S HN 0.641 nan 8.310 nan 0.000 0.467 199 K N 1.595 121.955 120.400 -0.067 0.000 2.811 199 K HA 0.444 4.764 4.320 0.000 0.000 0.217 199 K C -0.265 176.276 176.600 -0.100 0.000 1.115 199 K CA -0.100 56.131 56.287 -0.093 0.000 1.179 199 K CB -0.290 32.130 32.500 -0.132 0.000 0.994 199 K HN 0.392 nan 8.250 nan 0.000 0.464 200 L N -0.580 120.628 121.223 -0.026 0.000 2.439 200 L HA 0.234 4.574 4.340 0.000 0.000 0.259 200 L C 1.999 178.908 176.870 0.065 0.000 1.129 200 L CA -0.321 54.556 54.840 0.061 0.000 0.803 200 L CB 0.432 42.604 42.059 0.189 0.000 1.161 200 L HN 0.263 nan 8.230 nan 0.000 0.462 201 G N 1.380 110.272 108.800 0.153 0.000 2.764 201 G HA2 -0.227 3.734 3.960 0.000 0.000 0.219 201 G HA3 -0.227 3.734 3.960 0.000 0.000 0.219 201 G C 0.442 175.315 174.900 -0.045 0.000 1.259 201 G CA 1.050 46.199 45.100 0.082 0.000 0.793 201 G HN 0.720 nan 8.290 nan 0.000 0.633 202 K N -1.384 118.902 120.400 -0.191 0.000 2.349 202 K HA 0.631 4.951 4.320 0.000 0.000 0.243 202 K C 0.716 177.122 176.600 -0.323 0.000 1.058 202 K CA -0.832 55.285 56.287 -0.284 0.000 0.871 202 K CB 2.104 34.385 32.500 -0.364 0.000 1.337 202 K HN 0.073 nan 8.250 nan 0.000 0.469 203 K N 0.061 120.270 120.400 -0.318 0.000 2.099 203 K HA 0.075 4.395 4.320 0.000 0.000 0.203 203 K C -0.525 175.736 176.600 -0.566 0.000 1.047 203 K CA 0.472 56.490 56.287 -0.449 0.000 0.963 203 K CB 0.169 32.312 32.500 -0.596 0.000 0.759 203 K HN 0.507 nan 8.250 nan 0.000 0.451 204 W N 0.911 122.046 121.300 -0.274 0.000 2.314 204 W HA 0.303 4.963 4.660 0.000 0.000 0.310 204 W C -0.844 175.427 176.519 -0.412 0.000 1.075 204 W CA -0.966 56.203 57.345 -0.293 0.000 1.253 204 W CB 0.503 29.857 29.460 -0.177 0.000 1.238 204 W HN -0.028 nan 8.180 nan 0.000 0.440 205 Y N 4.523 124.643 120.300 -0.301 0.000 2.419 205 Y HA 0.432 4.982 4.550 0.000 0.000 0.328 205 Y C -1.624 174.191 175.900 -0.142 0.000 1.162 205 Y CA -2.580 55.337 58.100 -0.304 0.000 1.174 205 Y CB 1.148 39.297 38.460 -0.517 0.000 1.228 205 Y HN 0.126 nan 8.280 nan 0.000 0.473 206 P HA 0.054 nan 4.420 nan 0.000 0.286 206 P C -1.406 176.193 177.300 0.498 0.000 1.261 206 P CA -0.374 62.921 63.100 0.324 0.000 0.821 206 P CB 1.043 32.878 31.700 0.226 0.000 1.013 207 Y N 3.470 123.969 120.300 0.332 0.000 2.402 207 Y HA 0.207 4.757 4.550 0.000 0.000 0.333 207 Y C 0.007 176.007 175.900 0.167 0.000 1.076 207 Y CA 0.459 58.697 58.100 0.231 0.000 1.299 207 Y CB 0.367 38.914 38.460 0.146 0.000 1.197 207 Y HN 0.148 nan 8.280 nan 0.000 0.517 208 K N 3.851 124.331 120.400 0.134 0.000 2.328 208 K HA 0.409 4.729 4.320 0.000 0.000 0.246 208 K C -0.582 176.001 176.600 -0.028 0.000 0.955 208 K CA -0.755 55.619 56.287 0.145 0.000 0.817 208 K CB 1.558 34.139 32.500 0.135 0.000 1.208 208 K HN 0.720 nan 8.250 nan 0.000 0.432 209 T N -2.501 112.017 114.554 -0.060 0.000 2.902 209 T HA 0.398 4.748 4.350 0.000 0.000 0.283 209 T C 1.598 175.919 174.700 -0.631 0.000 1.009 209 T CA -0.104 61.702 62.100 -0.489 0.000 1.051 209 T CB 1.356 70.149 68.868 -0.126 0.000 0.999 209 T HN 0.557 nan 8.240 nan 0.000 0.474 210 S N 1.852 116.819 115.700 -1.222 0.000 2.368 210 S HA -0.100 4.370 4.470 0.000 0.000 0.226 210 S C 2.279 176.765 174.600 -0.189 0.000 1.044 210 S CA 2.325 60.202 58.200 -0.539 0.000 1.062 210 S CB -1.298 61.708 63.200 -0.323 0.000 0.931 210 S HN 1.203 nan 8.310 nan 0.000 0.440 211 A N 1.098 123.825 122.820 -0.156 0.000 1.849 211 A HA -0.217 4.103 4.320 0.000 0.000 0.217 211 A C 2.024 179.611 177.584 0.006 0.000 1.202 211 A CA 2.516 54.535 52.037 -0.031 0.000 0.629 211 A CB -1.277 17.720 19.000 -0.004 0.000 0.834 211 A HN 0.563 nan 8.150 nan 0.000 0.447 212 D N -2.418 117.983 120.400 0.001 0.000 2.149 212 D HA -0.191 4.449 4.640 0.000 0.000 0.198 212 D C 1.728 178.063 176.300 0.059 0.000 0.990 212 D CA 1.660 55.678 54.000 0.030 0.000 0.839 212 D CB -0.244 40.580 40.800 0.040 0.000 0.948 212 D HN 0.552 nan 8.370 nan 0.000 0.460 213 Y N 0.874 121.135 120.300 -0.066 0.000 2.089 213 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 213 Y C 2.184 178.066 175.900 -0.030 0.000 1.139 213 Y CA 2.118 60.191 58.100 -0.045 0.000 1.123 213 Y CB -0.862 37.555 38.460 -0.070 0.000 0.980 213 Y HN -0.003 nan 8.280 nan 0.000 0.493 214 A N -0.353 122.643 122.820 0.293 0.000 1.927 214 A HA -0.283 4.037 4.320 0.000 0.000 0.220 214 A C 2.233 179.831 177.584 0.024 0.000 1.185 214 A CA 2.701 54.841 52.037 0.172 0.000 0.639 214 A CB -1.531 17.545 19.000 0.127 0.000 0.820 214 A HN 0.583 nan 8.150 nan 0.000 0.451 215 T N 0.088 114.649 114.554 0.011 0.000 2.684 215 T HA -0.046 4.305 4.350 0.000 0.000 0.267 215 T C 2.188 176.859 174.700 -0.047 0.000 1.036 215 T CA 1.773 63.866 62.100 -0.011 0.000 1.148 215 T CB -0.454 68.413 68.868 -0.002 0.000 0.863 215 T HN 0.647 nan 8.240 nan 0.000 0.436 216 A N 0.680 123.447 122.820 -0.089 0.000 1.969 216 A HA 0.026 4.346 4.320 0.000 0.000 0.218 216 A C 2.440 179.926 177.584 -0.164 0.000 1.169 216 A CA 0.968 52.932 52.037 -0.122 0.000 0.635 216 A CB -0.661 18.251 19.000 -0.146 0.000 0.810 216 A HN 0.378 nan 8.150 nan 0.000 0.445 217 V N -0.192 119.578 119.914 -0.239 0.000 3.217 217 V HA -0.058 4.062 4.120 0.000 0.000 0.264 217 V C 2.549 178.590 176.094 -0.087 0.000 1.135 217 V CA 1.282 63.456 62.300 -0.210 0.000 1.142 217 V CB -0.779 30.879 31.823 -0.275 0.000 0.754 217 V HN 0.601 nan 8.190 nan 0.000 0.484 218 G N -0.043 108.721 108.800 -0.060 0.000 2.421 218 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 218 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 218 G C 1.539 176.423 174.900 -0.027 0.000 1.143 218 G CA 1.154 46.238 45.100 -0.027 0.000 0.784 218 G HN 0.397 nan 8.290 nan 0.000 0.541 219 V N 0.142 120.033 119.914 -0.038 0.000 2.255 219 V HA 0.106 4.226 4.120 0.000 0.000 0.243 219 V C 0.656 176.733 176.094 -0.029 0.000 1.038 219 V CA 1.797 64.079 62.300 -0.030 0.000 1.008 219 V CB -0.178 31.625 31.823 -0.033 0.000 0.645 219 V HN 0.420 nan 8.190 nan 0.000 0.449 220 D N -3.159 117.216 120.400 -0.042 0.000 2.836 220 D HA 0.307 4.947 4.640 0.000 0.000 0.215 220 D C 0.356 176.625 176.300 -0.052 0.000 1.255 220 D CA -0.251 53.728 54.000 -0.034 0.000 0.822 220 D CB 2.021 42.807 40.800 -0.024 0.000 1.656 220 D HN -0.165 nan 8.370 nan 0.000 0.511 221 V N 3.034 122.927 119.914 -0.036 0.000 2.287 221 V HA -0.210 3.910 4.120 0.000 0.000 0.248 221 V C 1.974 178.047 176.094 -0.035 0.000 1.053 221 V CA 1.507 63.784 62.300 -0.038 0.000 1.027 221 V CB -0.558 31.264 31.823 -0.001 0.000 0.646 221 V HN 0.701 nan 8.190 nan 0.000 0.447 222 N N 0.180 118.873 118.700 -0.013 0.000 2.503 222 N HA -0.124 4.616 4.740 0.000 0.000 0.189 222 N C 1.524 177.029 175.510 -0.007 0.000 1.048 222 N CA 1.316 54.367 53.050 0.002 0.000 0.905 222 N CB -0.263 38.228 38.487 0.008 0.000 0.951 222 N HN 0.507 nan 8.380 nan 0.000 0.446 223 I N 0.345 120.891 120.570 -0.040 0.000 3.176 223 I HA -0.103 4.067 4.170 0.000 0.000 0.275 223 I C 2.063 178.146 176.117 -0.058 0.000 1.298 223 I CA 0.070 61.342 61.300 -0.047 0.000 1.445 223 I CB -0.100 37.857 38.000 -0.072 0.000 1.075 223 I HN 0.032 nan 8.210 nan 0.000 0.482 224 A N 1.034 123.814 122.820 -0.067 0.000 1.975 224 A HA -0.121 4.199 4.320 0.000 0.000 0.215 224 A C 2.439 180.089 177.584 0.109 0.000 1.170 224 A CA 1.545 53.559 52.037 -0.039 0.000 0.656 224 A CB -0.892 18.073 19.000 -0.057 0.000 0.821 224 A HN 0.460 nan 8.150 nan 0.000 0.449 225 T N -1.251 113.368 114.554 0.109 0.000 2.869 225 T HA -0.089 4.261 4.350 0.000 0.000 0.270 225 T C -0.275 174.554 174.700 0.214 0.000 1.082 225 T CA 1.383 63.579 62.100 0.160 0.000 1.123 225 T CB -1.176 67.765 68.868 0.123 0.000 0.856 225 T HN 0.502 nan 8.240 nan 0.000 0.499 226 P HA 0.314 nan 4.420 nan 0.000 0.261 226 P C 0.784 178.248 177.300 0.273 0.000 1.268 226 P CA 0.090 63.292 63.100 0.170 0.000 0.833 226 P CB 0.177 31.927 31.700 0.082 0.000 1.231 227 L N -0.499 120.900 121.223 0.294 0.000 2.467 227 L HA 0.150 4.490 4.340 0.000 0.000 0.213 227 L C 1.066 178.114 176.870 0.297 0.000 1.053 227 L CA 0.628 55.658 54.840 0.317 0.000 0.847 227 L CB -0.350 41.857 42.059 0.247 0.000 1.075 227 L HN -0.169 nan 8.230 nan 0.000 0.479 228 V N -4.042 115.996 119.914 0.207 0.000 2.789 228 V HA 0.513 4.633 4.120 0.000 0.000 0.311 228 V C -2.013 173.991 176.094 -0.151 0.000 1.073 228 V CA -1.261 61.016 62.300 -0.038 0.000 0.921 228 V CB 1.733 33.611 31.823 0.091 0.000 1.009 228 V HN -0.136 nan 8.190 nan 0.000 0.426 229 P HA 0.223 nan 4.420 nan 0.000 0.218 229 P C 0.428 177.790 177.300 0.105 0.000 1.152 229 P CA 1.838 64.848 63.100 -0.151 0.000 0.826 229 P CB 0.666 32.253 31.700 -0.189 0.000 0.790 230 A N -0.951 121.883 122.820 0.024 0.000 2.438 230 A HA 0.636 4.956 4.320 0.000 0.000 0.301 230 A C -1.359 176.196 177.584 -0.048 0.000 1.101 230 A CA -0.848 51.155 52.037 -0.056 0.000 0.621 230 A CB 0.783 19.618 19.000 -0.276 0.000 1.350 230 A HN 0.175 nan 8.150 nan 0.000 0.496 231 R N -0.276 120.179 120.500 -0.075 0.000 2.698 231 R HA 0.767 5.107 4.340 0.000 0.000 0.275 231 R C -1.870 174.443 176.300 0.021 0.000 1.001 231 R CA -0.727 55.361 56.100 -0.021 0.000 0.896 231 R CB 1.509 31.786 30.300 -0.038 0.000 1.218 231 R HN 1.026 nan 8.270 nan 0.000 0.462 232 L N 3.005 124.204 121.223 -0.041 0.000 2.264 232 L HA 0.435 4.775 4.340 0.000 0.000 0.289 232 L C -0.824 175.916 176.870 -0.217 0.000 1.044 232 L CA -0.528 54.199 54.840 -0.189 0.000 0.807 232 L CB 1.661 43.436 42.059 -0.473 0.000 1.192 232 L HN 0.581 nan 8.230 nan 0.000 0.425 233 V N 7.120 126.916 119.914 -0.198 0.000 2.472 233 V HA 0.629 4.750 4.120 0.000 0.000 0.290 233 V C -0.285 175.720 176.094 -0.148 0.000 1.037 233 V CA -0.371 61.844 62.300 -0.140 0.000 0.908 233 V CB 1.411 33.182 31.823 -0.087 0.000 0.985 233 V HN 0.759 nan 8.190 nan 0.000 0.454 234 I N 5.874 126.374 120.570 -0.117 0.000 2.647 234 I HA 0.843 5.013 4.170 0.000 0.000 0.295 234 I C -0.184 175.901 176.117 -0.053 0.000 1.078 234 I CA -0.740 60.499 61.300 -0.102 0.000 1.048 234 I CB 2.074 39.996 38.000 -0.131 0.000 1.239 234 I HN 0.806 nan 8.210 nan 0.000 0.421 235 A N 6.554 129.367 122.820 -0.011 0.000 2.449 235 A HA 0.931 5.251 4.320 0.000 0.000 0.302 235 A C -1.379 176.240 177.584 0.059 0.000 1.048 235 A CA -0.438 51.610 52.037 0.018 0.000 0.708 235 A CB 1.452 20.460 19.000 0.014 0.000 1.274 235 A HN 0.645 nan 8.150 nan 0.000 0.410 236 L N 3.220 124.459 121.223 0.027 0.000 2.404 236 L HA 0.724 5.064 4.340 0.000 0.000 0.272 236 L C -0.241 176.648 176.870 0.032 0.000 0.980 236 L CA -0.283 54.570 54.840 0.021 0.000 0.836 236 L CB 1.516 43.560 42.059 -0.025 0.000 1.238 236 L HN 0.901 nan 8.230 nan 0.000 0.408 237 L N -1.397 119.860 121.223 0.058 0.000 2.363 237 L HA 0.744 5.084 4.340 0.000 0.000 0.239 237 L C -0.712 176.188 176.870 0.051 0.000 1.172 237 L CA -0.832 54.034 54.840 0.044 0.000 1.126 237 L CB 1.125 43.205 42.059 0.035 0.000 1.616 237 L HN 0.370 nan 8.230 nan 0.000 0.457 238 D N 0.218 120.646 120.400 0.046 0.000 2.811 238 D HA -0.136 4.504 4.640 0.000 0.000 0.231 238 D C 0.368 176.697 176.300 0.048 0.000 1.157 238 D CA 1.284 55.314 54.000 0.049 0.000 0.716 238 D CB -1.361 39.478 40.800 0.065 0.000 1.077 238 D HN 0.994 nan 8.370 nan 0.000 0.428 239 G N -0.446 108.377 108.800 0.039 0.000 2.562 239 G HA2 0.407 4.367 3.960 0.000 0.000 0.275 239 G HA3 0.407 4.367 3.960 0.000 0.000 0.275 239 G C 0.981 175.901 174.900 0.033 0.000 1.196 239 G CA 0.195 45.319 45.100 0.039 0.000 0.908 239 G HN 0.159 nan 8.290 nan 0.000 0.524 240 S N -1.626 114.093 115.700 0.032 0.000 2.540 240 S HA 0.359 4.829 4.470 0.000 0.000 0.218 240 S C 0.890 175.500 174.600 0.017 0.000 0.977 240 S CA 0.296 58.510 58.200 0.024 0.000 0.918 240 S CB 0.230 63.443 63.200 0.022 0.000 0.806 240 S HN 0.560 nan 8.310 nan 0.000 0.496 241 S N 0.780 116.490 115.700 0.017 0.000 2.851 241 S HA 0.643 5.113 4.470 0.000 0.000 0.317 241 S C 0.305 174.913 174.600 0.012 0.000 1.144 241 S CA 0.074 58.282 58.200 0.013 0.000 0.862 241 S CB 1.422 64.630 63.200 0.013 0.000 1.259 241 S HN 0.360 nan 8.310 nan 0.000 0.564 242 S N -0.186 115.520 115.700 0.010 0.000 2.666 242 S HA 0.295 4.765 4.470 0.000 0.000 0.239 242 S C 0.070 174.675 174.600 0.008 0.000 1.031 242 S CA -0.086 58.119 58.200 0.008 0.000 1.015 242 S CB 0.370 63.574 63.200 0.007 0.000 0.981 242 S HN 0.631 nan 8.310 nan 0.000 0.547 243 T N 2.081 116.641 114.554 0.009 0.000 2.840 243 T HA 0.678 5.028 4.350 0.000 0.000 0.287 243 T C 0.109 174.816 174.700 0.012 0.000 0.991 243 T CA -0.057 62.049 62.100 0.009 0.000 0.964 243 T CB 0.982 69.855 68.868 0.008 0.000 0.954 243 T HN 0.688 nan 8.240 nan 0.000 0.438 244 A N 3.577 126.404 122.820 0.012 0.000 2.630 244 A HA 0.331 4.651 4.320 0.000 0.000 0.231 244 A C 0.005 177.600 177.584 0.019 0.000 1.023 244 A CA 0.345 52.391 52.037 0.015 0.000 0.773 244 A CB -0.237 18.771 19.000 0.013 0.000 0.923 244 A HN 0.992 nan 8.150 nan 0.000 0.497 245 V N 1.940 121.869 119.914 0.025 0.000 2.623 245 V HA 0.555 4.675 4.120 0.000 0.000 0.304 245 V C 0.565 176.683 176.094 0.041 0.000 1.054 245 V CA -0.396 61.922 62.300 0.030 0.000 0.882 245 V CB 1.329 33.172 31.823 0.033 0.000 1.002 245 V HN 1.630 nan 8.190 nan 0.000 0.424 246 A N 3.259 126.102 122.820 0.039 0.000 2.563 246 A HA 0.507 4.827 4.320 0.000 0.000 0.256 246 A C 1.140 178.768 177.584 0.073 0.000 1.056 246 A CA 0.938 53.004 52.037 0.048 0.000 0.775 246 A CB 0.155 19.178 19.000 0.038 0.000 0.973 246 A HN 1.498 nan 8.150 nan 0.000 0.516 247 A N 2.817 125.697 122.820 0.099 0.000 1.983 247 A HA 0.687 5.007 4.320 0.000 0.000 0.207 247 A C 1.199 178.908 177.584 0.209 0.000 1.412 247 A CA 1.322 53.456 52.037 0.162 0.000 0.750 247 A CB -0.113 18.986 19.000 0.164 0.000 1.047 247 A HN 2.141 nan 8.150 nan 0.000 0.504 248 G N -1.312 107.612 108.800 0.207 0.000 2.435 248 G HA2 0.535 4.495 3.960 0.000 0.000 0.296 248 G HA3 0.535 4.495 3.960 0.000 0.000 0.296 248 G C -1.613 173.317 174.900 0.049 0.000 1.240 248 G CA -0.752 44.384 45.100 0.059 0.000 0.872 248 G HN 0.423 nan 8.290 nan 0.000 0.480 249 R N -1.241 119.191 120.500 -0.113 0.000 2.774 249 R HA 0.676 5.016 4.340 0.000 0.000 0.272 249 R C -1.081 175.162 176.300 -0.096 0.000 1.000 249 R CA -0.740 55.284 56.100 -0.128 0.000 0.906 249 R CB 2.459 32.563 30.300 -0.327 0.000 1.227 249 R HN 0.391 nan 8.270 nan 0.000 0.468 250 I N 2.577 123.086 120.570 -0.101 0.000 2.355 250 I HA 0.351 4.521 4.170 0.000 0.000 0.288 250 I C -0.963 175.116 176.117 -0.064 0.000 0.999 250 I CA -0.692 60.633 61.300 0.041 0.000 1.163 250 I CB 0.831 38.881 38.000 0.084 0.000 1.316 250 I HN 0.419 nan 8.210 nan 0.000 0.454 251 Y N 4.604 124.943 120.300 0.064 0.000 2.457 251 Y HA 0.440 4.990 4.550 0.000 0.000 0.333 251 Y C 0.226 176.151 175.900 0.042 0.000 1.119 251 Y CA -0.648 57.471 58.100 0.031 0.000 1.143 251 Y CB 1.659 40.094 38.460 -0.042 0.000 1.230 251 Y HN 0.479 nan 8.280 nan 0.000 0.469 252 C N 1.836 121.229 119.300 0.156 0.000 2.379 252 C HA 0.697 5.157 4.460 0.000 0.000 0.323 252 C C -0.448 174.441 174.990 -0.168 0.000 1.262 252 C CA -0.249 58.743 59.018 -0.043 0.000 1.581 252 C CB -0.431 27.299 27.740 -0.015 0.000 2.221 252 C HN 0.861 nan 8.230 nan 0.000 0.497 253 T N 6.478 120.874 114.554 -0.264 0.000 2.842 253 T HA 0.478 4.828 4.350 0.000 0.000 0.308 253 T C -0.870 173.660 174.700 -0.284 0.000 1.041 253 T CA -0.049 61.844 62.100 -0.344 0.000 0.964 253 T CB 0.043 68.768 68.868 -0.238 0.000 0.972 253 T HN 0.695 nan 8.240 nan 0.000 0.460 254 Y N -0.143 120.094 120.300 -0.105 0.000 2.621 254 Y HA 0.889 5.440 4.550 0.000 0.000 0.334 254 Y C -0.183 175.767 175.900 0.084 0.000 1.074 254 Y CA -1.531 56.546 58.100 -0.038 0.000 1.149 254 Y CB 1.048 39.535 38.460 0.045 0.000 1.302 254 Y HN 0.284 nan 8.280 nan 0.000 0.501 255 T N 3.588 118.379 114.554 0.394 0.000 3.050 255 T HA 0.498 4.848 4.350 0.000 0.000 0.310 255 T C -1.385 173.542 174.700 0.378 0.000 0.978 255 T CA -0.425 61.861 62.100 0.309 0.000 1.013 255 T CB 0.641 69.606 68.868 0.161 0.000 1.000 255 T HN 0.846 nan 8.240 nan 0.000 0.447 256 I N 2.232 123.005 120.570 0.337 0.000 2.828 256 I HA 0.516 4.686 4.170 0.000 0.000 0.302 256 I C -1.342 174.837 176.117 0.104 0.000 1.101 256 I CA -0.957 60.486 61.300 0.238 0.000 1.031 256 I CB 2.309 40.404 38.000 0.157 0.000 1.231 256 I HN 0.511 nan 8.210 nan 0.000 0.427 257 Q N 7.249 127.103 119.800 0.090 0.000 2.325 257 Q HA 0.551 4.891 4.340 0.000 0.000 0.262 257 Q C -1.367 174.711 176.000 0.130 0.000 0.968 257 Q CA -0.572 55.296 55.803 0.108 0.000 0.877 257 Q CB 2.273 31.134 28.738 0.205 0.000 1.253 257 Q HN 0.566 nan 8.270 nan 0.000 0.448 258 M N 4.003 123.516 119.600 -0.146 0.000 2.436 258 M HA 0.669 5.149 4.480 0.000 0.000 0.331 258 M C -0.367 175.743 176.300 -0.318 0.000 1.135 258 M CA -0.718 54.386 55.300 -0.327 0.000 0.987 258 M CB 1.593 33.586 32.600 -1.012 0.000 1.687 258 M HN 0.582 nan 8.290 nan 0.000 0.445 259 I N -2.214 118.334 120.570 -0.036 0.000 3.279 259 I HA 0.547 4.717 4.170 0.000 0.000 0.315 259 I C -1.121 175.140 176.117 0.241 0.000 1.187 259 I CA -1.079 60.266 61.300 0.074 0.000 0.953 259 I CB 2.084 39.910 38.000 -0.290 0.000 1.279 259 I HN 0.867 nan 8.210 nan 0.000 0.465 260 E N -0.504 119.772 120.200 0.126 0.000 2.369 260 E HA -0.145 4.205 4.350 0.000 0.000 0.165 260 E C -2.369 174.266 176.600 0.058 0.000 1.622 260 E CA -0.315 56.116 56.400 0.051 0.000 0.660 260 E CB -1.700 27.986 29.700 -0.023 0.000 1.085 260 E HN 0.478 nan 8.360 nan 0.000 0.346 261 P HA -0.061 nan 4.420 nan 0.000 0.269 261 P C -0.043 177.143 177.300 -0.190 0.000 1.205 261 P CA 0.495 63.429 63.100 -0.277 0.000 0.780 261 P CB 0.788 32.283 31.700 -0.340 0.000 0.858 262 T N -0.344 114.061 114.554 -0.249 0.000 2.893 262 T HA 0.554 4.904 4.350 0.000 0.000 0.337 262 T C -1.514 173.063 174.700 -0.204 0.000 1.587 262 T CA -0.569 61.426 62.100 -0.174 0.000 1.066 262 T CB 0.328 69.124 68.868 -0.120 0.000 1.414 262 T HN 0.353 nan 8.240 nan 0.000 0.488 263 A N 2.382 125.109 122.820 -0.155 0.000 2.524 263 A HA 0.439 4.759 4.320 0.000 0.000 0.250 263 A C 1.742 179.233 177.584 -0.154 0.000 1.078 263 A CA 0.634 52.582 52.037 -0.148 0.000 0.761 263 A CB -0.177 18.760 19.000 -0.106 0.000 1.012 263 A HN 1.600 nan 8.150 nan 0.000 0.500 264 S N 2.682 118.278 115.700 -0.173 0.000 2.420 264 S HA -0.178 4.292 4.470 0.000 0.000 0.237 264 S C 1.635 176.157 174.600 -0.129 0.000 1.023 264 S CA 1.415 59.510 58.200 -0.176 0.000 0.991 264 S CB -0.474 62.628 63.200 -0.164 0.000 0.792 264 S HN 1.463 nan 8.310 nan 0.000 0.488 265 A N 0.529 123.292 122.820 -0.094 0.000 2.235 265 A HA 0.440 4.760 4.320 0.000 0.000 0.208 265 A C 1.891 179.447 177.584 -0.048 0.000 1.172 265 A CA 0.422 52.423 52.037 -0.059 0.000 0.786 265 A CB -0.475 18.497 19.000 -0.048 0.000 0.804 265 A HN 0.578 nan 8.150 nan 0.000 0.479 266 L N -0.896 120.289 121.223 -0.063 0.000 2.664 266 L HA 0.162 4.502 4.340 0.000 0.000 0.233 266 L C 0.436 177.283 176.870 -0.038 0.000 1.113 266 L CA -0.295 54.518 54.840 -0.044 0.000 0.896 266 L CB 0.044 42.073 42.059 -0.049 0.000 1.163 266 L HN 0.217 nan 8.230 nan 0.000 0.497 267 N N 1.590 120.249 118.700 -0.069 0.000 2.430 267 N HA 0.140 4.880 4.740 0.000 0.000 0.265 267 N C -0.880 174.643 175.510 0.023 0.000 1.100 267 N CA 0.333 53.343 53.050 -0.067 0.000 0.961 267 N CB 0.531 38.867 38.487 -0.252 0.000 1.075 267 N HN 0.151 nan 8.380 nan 0.000 0.478 268 N N 0.000 118.748 118.700 0.080 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.118 53.050 0.113 0.000 0.885 268 N CB 0.000 38.528 38.487 0.068 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667