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 1z5g_1_D DATA FIRST_RESID 5 DATA SEQUENCE PSTLNPGTNV AKLAEQAPVH WVSVAQIENS LTGRPPMAVG FDIDDTVLFS DATA SEQUENCE SPGFWRGKKT YSPDSDDYLK NPAFWEKMNN GWDEFSIPKE AARQLIDMHV DATA SEQUENCE RRGDSIYFVT GRSQTKTETV SKTLADNFHI PAANMNPVIF AGDKPEQNTK DATA SEQUENCE VQWLQEKNMR IFYGDSDNDI TAARDCGIRG IRILRAANST YKPLPQAGAF DATA SEQUENCE GEEVIVNSEY 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.303 177.300 0.006 0.000 1.155 5 P CA 0.000 63.104 63.100 0.007 0.000 0.800 5 P CB 0.000 31.705 31.700 0.008 0.000 0.726 6 S N -1.051 114.652 115.700 0.005 0.000 2.578 6 S HA 0.243 4.714 4.470 0.001 0.000 0.231 6 S C 0.349 174.952 174.600 0.004 0.000 0.994 6 S CA -0.045 58.158 58.200 0.005 0.000 0.956 6 S CB -0.009 63.194 63.200 0.005 0.000 0.870 6 S HN 0.072 nan 8.310 nan 0.000 0.494 7 T N 3.139 117.696 114.554 0.004 0.000 2.743 7 T HA 0.401 4.751 4.350 0.001 0.000 0.292 7 T C 0.875 175.577 174.700 0.003 0.000 0.972 7 T CA -0.544 61.558 62.100 0.003 0.000 0.967 7 T CB 1.518 70.388 68.868 0.003 0.000 0.926 7 T HN 0.115 nan 8.240 nan 0.000 0.459 8 L N 3.374 124.598 121.223 0.002 0.000 1.994 8 L HA 0.046 4.387 4.340 0.001 0.000 0.208 8 L C 0.673 177.543 176.870 0.001 0.000 1.071 8 L CA 1.807 56.648 54.840 0.002 0.000 0.745 8 L CB -0.035 42.025 42.059 0.001 0.000 0.892 8 L HN 0.520 nan 8.230 nan 0.000 0.431 9 N N 0.052 118.753 118.700 0.001 0.000 2.851 9 N HA 0.261 5.002 4.740 0.001 0.000 0.248 9 N C -1.766 173.745 175.510 0.001 0.000 1.221 9 N CA -0.652 52.399 53.050 0.001 0.000 0.847 9 N CB 0.879 39.367 38.487 0.001 0.000 1.150 9 N HN 0.298 nan 8.380 nan 0.000 0.507 10 P HA 0.019 nan 4.420 nan 0.000 0.223 10 P C 0.843 178.145 177.300 0.002 0.000 1.151 10 P CA 0.718 63.820 63.100 0.003 0.000 0.787 10 P CB 0.591 32.292 31.700 0.003 0.000 0.788 11 G N -0.691 108.110 108.800 0.002 0.000 2.692 11 G HA2 -0.113 3.848 3.960 0.001 0.000 0.248 11 G HA3 -0.113 3.848 3.960 0.001 0.000 0.248 11 G C -0.420 174.481 174.900 0.002 0.000 1.340 11 G CA 0.066 45.167 45.100 0.002 0.000 0.896 11 G HN 0.655 nan 8.290 nan 0.000 0.570 12 T N -1.148 113.407 114.554 0.002 0.000 2.693 12 T HA 0.636 4.986 4.350 0.001 0.000 0.304 12 T C -0.915 173.786 174.700 0.003 0.000 1.471 12 T CA 0.568 62.670 62.100 0.003 0.000 0.993 12 T CB 1.415 70.285 68.868 0.003 0.000 1.554 12 T HN 2.096 nan 8.240 nan 0.000 0.496 13 N N -0.543 118.159 118.700 0.004 0.000 2.610 13 N HA 0.443 5.184 4.740 0.001 0.000 0.264 13 N C 0.355 175.868 175.510 0.004 0.000 1.348 13 N CA -0.608 52.444 53.050 0.003 0.000 0.819 13 N CB 1.125 39.614 38.487 0.004 0.000 1.521 13 N HN 0.304 nan 8.380 nan 0.000 0.497 14 V N 0.149 120.065 119.914 0.003 0.000 2.626 14 V HA -0.085 4.036 4.120 0.001 0.000 0.252 14 V C 2.058 178.156 176.094 0.006 0.000 1.067 14 V CA 2.371 64.674 62.300 0.004 0.000 1.081 14 V CB -1.117 30.707 31.823 0.003 0.000 0.686 14 V HN 0.852 nan 8.190 nan 0.000 0.468 15 A N 0.004 122.827 122.820 0.006 0.000 1.873 15 A HA -0.231 4.090 4.320 0.001 0.000 0.215 15 A C 2.194 179.784 177.584 0.010 0.000 1.186 15 A CA 2.155 54.197 52.037 0.008 0.000 0.616 15 A CB -0.577 18.427 19.000 0.007 0.000 0.823 15 A HN 0.528 nan 8.150 nan 0.000 0.442 16 K N 0.143 120.548 120.400 0.009 0.000 2.097 16 K HA 0.033 4.354 4.320 0.001 0.000 0.205 16 K C 1.703 178.310 176.600 0.012 0.000 1.050 16 K CA 1.303 57.596 56.287 0.011 0.000 0.938 16 K CB -0.574 31.931 32.500 0.009 0.000 0.718 16 K HN 0.457 nan 8.250 nan 0.000 0.442 17 L N -0.246 120.982 121.223 0.009 0.000 2.131 17 L HA -0.072 4.268 4.340 0.001 0.000 0.210 17 L C 2.100 178.975 176.870 0.009 0.000 1.092 17 L CA 1.265 56.110 54.840 0.007 0.000 0.759 17 L CB -0.396 41.665 42.059 0.004 0.000 0.903 17 L HN 0.256 nan 8.230 nan 0.000 0.435 18 A N -1.094 121.732 122.820 0.010 0.000 2.275 18 A HA 0.004 4.325 4.320 0.001 0.000 0.212 18 A C 0.905 178.501 177.584 0.020 0.000 1.201 18 A CA -0.266 51.778 52.037 0.012 0.000 0.843 18 A CB -0.272 18.734 19.000 0.010 0.000 0.873 18 A HN 0.321 nan 8.150 nan 0.000 0.492 19 E N 1.261 121.474 120.200 0.022 0.000 2.417 19 E HA 0.088 4.439 4.350 0.001 0.000 0.261 19 E C -0.615 176.011 176.600 0.045 0.000 1.000 19 E CA 0.224 56.641 56.400 0.030 0.000 0.919 19 E CB 0.284 30.000 29.700 0.026 0.000 0.955 19 E HN 0.319 nan 8.360 nan 0.000 0.455 20 Q N 1.701 121.535 119.800 0.056 0.000 2.365 20 Q HA 0.470 4.811 4.340 0.001 0.000 0.269 20 Q C -0.884 175.169 176.000 0.088 0.000 1.061 20 Q CA -0.772 55.084 55.803 0.089 0.000 0.816 20 Q CB 2.088 30.888 28.738 0.103 0.000 1.325 20 Q HN 0.621 nan 8.270 nan 0.000 0.446 21 A N 3.472 126.362 122.820 0.117 0.000 2.371 21 A HA 0.508 4.829 4.320 0.001 0.000 0.257 21 A C -1.863 175.762 177.584 0.067 0.000 1.089 21 A CA -1.067 51.016 52.037 0.077 0.000 0.794 21 A CB -0.185 18.860 19.000 0.076 0.000 1.029 21 A HN 0.455 nan 8.150 nan 0.000 0.488 22 P HA 0.301 nan 4.420 nan 0.000 0.252 22 P C -0.993 176.271 177.300 -0.059 0.000 1.727 22 P CA 0.170 63.269 63.100 -0.003 0.000 1.134 22 P CB 0.129 31.821 31.700 -0.013 0.000 1.876 23 V N 2.935 122.788 119.914 -0.101 0.000 2.680 23 V HA 0.227 4.348 4.120 0.001 0.000 0.309 23 V C 0.272 176.199 176.094 -0.279 0.000 1.052 23 V CA -0.857 61.258 62.300 -0.308 0.000 0.908 23 V CB 2.003 33.410 31.823 -0.693 0.000 1.001 23 V HN 0.500 nan 8.190 nan 0.000 0.431 24 H N 3.485 122.350 119.070 -0.341 0.000 2.908 24 H HA 0.231 4.788 4.556 0.002 0.000 0.269 24 H C -1.013 174.197 175.328 -0.197 0.000 1.303 24 H CA -0.672 55.268 56.048 -0.179 0.000 1.341 24 H CB 0.221 29.923 29.762 -0.100 0.000 1.519 24 H HN 0.649 nan 8.280 nan 0.000 0.505 25 W N 5.410 126.838 121.300 0.213 0.000 2.261 25 W HA 0.329 4.990 4.660 0.001 0.000 0.323 25 W C -0.315 176.251 176.519 0.079 0.000 1.243 25 W CA -0.473 56.928 57.345 0.095 0.000 1.210 25 W CB 1.047 30.552 29.460 0.075 0.000 1.149 25 W HN 0.292 nan 8.180 nan 0.000 0.562 26 V N 0.009 120.083 119.914 0.267 0.000 3.130 26 V HA 0.821 4.942 4.120 0.001 0.000 0.310 26 V C -0.281 175.895 176.094 0.137 0.000 1.158 26 V CA -1.164 61.221 62.300 0.143 0.000 1.029 26 V CB 1.352 33.177 31.823 0.004 0.000 1.057 26 V HN 0.547 nan 8.190 nan 0.000 0.436 27 S N 0.693 116.449 115.700 0.093 0.000 2.664 27 S HA 0.636 5.107 4.470 0.001 0.000 0.304 27 S C 0.727 175.358 174.600 0.052 0.000 1.099 27 S CA -0.106 58.134 58.200 0.066 0.000 1.003 27 S CB 1.530 64.759 63.200 0.048 0.000 1.092 27 S HN 1.047 nan 8.310 nan 0.000 0.525 28 V N 1.424 121.359 119.914 0.035 0.000 2.407 28 V HA -0.139 3.982 4.120 0.001 0.000 0.248 28 V C 2.959 179.061 176.094 0.013 0.000 1.055 28 V CA 2.375 64.689 62.300 0.022 0.000 1.049 28 V CB -1.705 30.118 31.823 0.000 0.000 0.662 28 V HN 1.004 nan 8.190 nan 0.000 0.455 29 A N -0.666 122.162 122.820 0.015 0.000 1.902 29 A HA -0.287 4.033 4.320 0.001 0.000 0.217 29 A C 2.193 179.788 177.584 0.019 0.000 1.181 29 A CA 1.949 53.993 52.037 0.012 0.000 0.623 29 A CB -0.434 18.575 19.000 0.015 0.000 0.818 29 A HN 0.636 nan 8.150 nan 0.000 0.443 30 Q N -0.591 119.228 119.800 0.032 0.000 2.119 30 Q HA -0.052 4.289 4.340 0.001 0.000 0.201 30 Q C 2.040 178.059 176.000 0.033 0.000 0.972 30 Q CA 1.340 57.166 55.803 0.039 0.000 0.847 30 Q CB -0.290 28.483 28.738 0.057 0.000 0.903 30 Q HN 0.736 nan 8.270 nan 0.000 0.433 31 I N 0.838 121.428 120.570 0.034 0.000 2.142 31 I HA -0.299 3.872 4.170 0.001 0.000 0.240 31 I C 2.530 178.657 176.117 0.016 0.000 1.078 31 I CA 1.392 62.713 61.300 0.035 0.000 1.343 31 I CB -0.321 37.722 38.000 0.072 0.000 1.046 31 I HN 0.302 nan 8.210 nan 0.000 0.405 32 E N 1.353 121.550 120.200 -0.006 0.000 2.070 32 E HA -0.314 4.037 4.350 0.001 0.000 0.197 32 E C 2.083 178.680 176.600 -0.004 0.000 1.004 32 E CA 1.662 58.046 56.400 -0.027 0.000 0.805 32 E CB -0.198 29.480 29.700 -0.037 0.000 0.744 32 E HN 0.388 nan 8.360 nan 0.000 0.451 33 N N 0.235 118.939 118.700 0.007 0.000 2.223 33 N HA -0.161 4.580 4.740 0.001 0.000 0.185 33 N C 1.812 177.333 175.510 0.017 0.000 1.016 33 N CA 1.619 54.678 53.050 0.013 0.000 0.863 33 N CB -0.135 38.363 38.487 0.019 0.000 0.983 33 N HN 0.244 nan 8.380 nan 0.000 0.429 34 S N -0.229 115.483 115.700 0.021 0.000 2.555 34 S HA 0.045 4.516 4.470 0.001 0.000 0.230 34 S C 1.707 176.320 174.600 0.021 0.000 0.978 34 S CA 0.194 58.407 58.200 0.023 0.000 0.934 34 S CB -0.153 63.062 63.200 0.024 0.000 0.766 34 S HN 0.341 nan 8.310 nan 0.000 0.533 35 L N 1.157 122.392 121.223 0.020 0.000 2.693 35 L HA 0.239 4.580 4.340 0.001 0.000 0.235 35 L C 0.236 177.120 176.870 0.023 0.000 1.127 35 L CA -0.249 54.606 54.840 0.026 0.000 0.914 35 L CB -0.200 41.880 42.059 0.035 0.000 1.193 35 L HN 0.141 nan 8.230 nan 0.000 0.502 36 T N 0.804 115.369 114.554 0.017 0.000 2.908 36 T HA 0.259 4.610 4.350 0.001 0.000 0.301 36 T C 1.261 175.971 174.700 0.018 0.000 1.019 36 T CA 1.184 63.294 62.100 0.016 0.000 1.152 36 T CB 0.973 69.849 68.868 0.014 0.000 0.966 36 T HN 0.597 nan 8.240 nan 0.000 0.540 37 G N 3.047 111.858 108.800 0.018 0.000 2.241 37 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 37 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 37 G C 0.303 175.216 174.900 0.021 0.000 0.998 37 G CA -0.537 44.574 45.100 0.018 0.000 0.621 37 G HN 0.622 nan 8.290 nan 0.000 0.519 38 R N 1.578 122.093 120.500 0.025 0.000 2.347 38 R HA 0.431 4.772 4.340 0.001 0.000 0.304 38 R C -2.083 174.238 176.300 0.035 0.000 1.072 38 R CA -1.381 54.737 56.100 0.030 0.000 0.980 38 R CB 0.147 30.469 30.300 0.036 0.000 0.986 38 R HN 0.275 nan 8.270 nan 0.000 0.448 39 P HA 0.218 nan 4.420 nan 0.000 0.274 39 P C -2.362 174.966 177.300 0.047 0.000 1.256 39 P CA -1.286 61.835 63.100 0.035 0.000 0.795 39 P CB -0.178 31.539 31.700 0.029 0.000 1.038 40 P HA 0.080 nan 4.420 nan 0.000 0.265 40 P C -0.410 176.927 177.300 0.062 0.000 1.187 40 P CA 0.813 63.950 63.100 0.063 0.000 0.766 40 P CB 0.106 31.839 31.700 0.055 0.000 0.820 41 M N 0.240 119.885 119.600 0.075 0.000 2.813 41 M HA 0.801 5.281 4.480 0.001 0.000 0.270 41 M C -1.557 174.790 176.300 0.080 0.000 1.267 41 M CA -1.362 53.978 55.300 0.066 0.000 0.822 41 M CB 1.914 34.546 32.600 0.053 0.000 1.671 41 M HN 0.159 nan 8.290 nan 0.000 0.468 42 A N 1.529 124.400 122.820 0.085 0.000 2.301 42 A HA 0.745 5.066 4.320 0.001 0.000 0.298 42 A C -0.309 177.314 177.584 0.065 0.000 1.185 42 A CA -0.566 51.558 52.037 0.145 0.000 0.830 42 A CB 0.466 19.574 19.000 0.181 0.000 1.112 42 A HN 1.279 nan 8.150 nan 0.000 0.508 43 V N 0.126 120.076 119.914 0.059 0.000 2.876 43 V HA 0.977 5.098 4.120 0.001 0.000 0.312 43 V C 0.125 176.229 176.094 0.018 0.000 1.085 43 V CA -0.097 62.157 62.300 -0.076 0.000 0.945 43 V CB 1.495 33.103 31.823 -0.357 0.000 1.017 43 V HN 1.336 nan 8.190 nan 0.000 0.428 44 G N 1.812 110.614 108.800 0.004 0.000 2.453 44 G HA2 0.780 4.741 3.960 0.001 0.000 0.323 44 G HA3 0.780 4.741 3.960 0.001 0.000 0.323 44 G C -1.783 172.980 174.900 -0.229 0.000 1.198 44 G CA -0.665 44.533 45.100 0.163 0.000 0.959 44 G HN 0.590 nan 8.290 nan 0.000 0.482 45 F N 0.028 119.857 119.950 -0.203 0.000 2.540 45 F HA 0.347 4.875 4.527 0.002 0.000 0.317 45 F C 0.162 175.864 175.800 -0.164 0.000 1.104 45 F CA -0.745 57.063 58.000 -0.320 0.000 0.913 45 F CB 2.571 41.425 39.000 -0.244 0.000 1.170 45 F HN 0.545 nan 8.300 nan 0.000 0.450 46 D N 1.755 122.073 120.400 -0.136 0.000 2.358 46 D HA 0.321 4.962 4.640 0.001 0.000 0.244 46 D C 0.648 177.082 176.300 0.224 0.000 1.163 46 D CA 0.142 54.208 54.000 0.110 0.000 0.945 46 D CB 0.909 41.743 40.800 0.056 0.000 1.152 46 D HN 0.462 nan 8.370 nan 0.000 0.451 47 I N -0.274 120.419 120.570 0.206 0.000 3.098 47 I HA 0.031 4.202 4.170 0.001 0.000 0.241 47 I C 0.227 176.443 176.117 0.164 0.000 1.081 47 I CA -0.151 61.255 61.300 0.176 0.000 1.487 47 I CB -0.112 37.953 38.000 0.109 0.000 1.366 47 I HN 0.331 nan 8.210 nan 0.000 0.463 48 D N 2.847 123.346 120.400 0.166 0.000 2.434 48 D HA -0.031 4.610 4.640 0.001 0.000 0.252 48 D C -0.099 176.284 176.300 0.139 0.000 1.185 48 D CA 0.826 54.913 54.000 0.144 0.000 0.886 48 D CB 0.688 41.541 40.800 0.088 0.000 1.148 48 D HN 0.253 nan 8.370 nan 0.000 0.483 49 D N 1.166 121.657 120.400 0.151 0.000 3.046 49 D HA -0.155 4.486 4.640 0.001 0.000 0.210 49 D C 0.898 177.302 176.300 0.173 0.000 1.124 49 D CA 1.328 55.438 54.000 0.184 0.000 0.986 49 D CB -0.808 40.094 40.800 0.170 0.000 1.118 49 D HN 0.410 nan 8.370 nan 0.000 0.416 50 T N -1.491 113.160 114.554 0.162 0.000 3.151 50 T HA 0.116 4.467 4.350 0.001 0.000 0.239 50 T C 1.918 176.701 174.700 0.139 0.000 0.979 50 T CA 1.126 63.314 62.100 0.146 0.000 1.194 50 T CB 0.533 69.486 68.868 0.141 0.000 0.982 50 T HN 0.131 nan 8.240 nan 0.000 0.428 51 V N -1.339 118.656 119.914 0.136 0.000 3.570 51 V HA 0.541 4.662 4.120 0.001 0.000 0.257 51 V C 0.268 176.504 176.094 0.238 0.000 1.272 51 V CA 0.004 62.352 62.300 0.081 0.000 1.079 51 V CB -0.135 31.622 31.823 -0.109 0.000 0.829 51 V HN 0.206 nan 8.190 nan 0.000 0.454 52 L N 0.601 121.959 121.223 0.225 0.000 2.386 52 L HA 0.536 4.877 4.340 0.001 0.000 0.271 52 L C -1.111 175.929 176.870 0.283 0.000 0.993 52 L CA -0.711 54.283 54.840 0.257 0.000 0.819 52 L CB 2.523 44.710 42.059 0.213 0.000 1.294 52 L HN 0.202 nan 8.230 nan 0.000 0.414 53 F N 2.418 122.468 119.950 0.166 0.000 2.423 53 F HA 0.162 4.689 4.527 0.001 0.000 0.356 53 F C 1.108 177.028 175.800 0.200 0.000 1.170 53 F CA -0.425 57.672 58.000 0.162 0.000 1.163 53 F CB 0.723 39.806 39.000 0.138 0.000 1.318 53 F HN 0.490 nan 8.300 nan 0.000 0.569 54 S N 0.891 116.561 115.700 -0.050 0.000 2.557 54 S HA 0.006 4.477 4.470 0.001 0.000 0.223 54 S C 1.808 176.478 174.600 0.116 0.000 0.969 54 S CA 0.240 58.517 58.200 0.128 0.000 0.927 54 S CB -0.095 63.321 63.200 0.361 0.000 0.806 54 S HN 0.521 nan 8.310 nan 0.000 0.489 55 S N 3.585 119.057 115.700 -0.379 0.000 2.407 55 S HA -0.037 4.434 4.470 0.001 0.000 0.235 55 S C -0.789 173.853 174.600 0.070 0.000 1.036 55 S CA 1.644 59.720 58.200 -0.207 0.000 1.013 55 S CB -1.279 61.562 63.200 -0.599 0.000 0.820 55 S HN 0.502 nan 8.310 nan 0.000 0.476 56 P HA -0.090 nan 4.420 nan 0.000 0.215 56 P C 1.676 179.018 177.300 0.069 0.000 1.157 56 P CA 1.432 64.587 63.100 0.092 0.000 0.874 56 P CB -0.402 31.360 31.700 0.103 0.000 0.790 57 G N -1.880 107.007 108.800 0.145 0.000 2.403 57 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 57 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 57 G C 1.182 176.221 174.900 0.231 0.000 1.154 57 G CA 0.247 45.425 45.100 0.130 0.000 0.784 57 G HN 0.162 nan 8.290 nan 0.000 0.538 58 F N -0.462 119.661 119.950 0.290 0.000 2.234 58 F HA 0.093 4.621 4.527 0.001 0.000 0.299 58 F C 2.350 178.148 175.800 -0.005 0.000 1.087 58 F CA 0.671 58.828 58.000 0.262 0.000 1.340 58 F CB -0.200 38.952 39.000 0.253 0.000 1.031 58 F HN 0.289 nan 8.300 nan 0.000 0.500 59 W N 1.599 122.905 121.300 0.010 0.000 2.379 59 W HA -0.182 4.479 4.660 0.001 0.000 0.307 59 W C 2.426 178.791 176.519 -0.256 0.000 1.200 59 W CA 1.473 58.736 57.345 -0.136 0.000 1.297 59 W CB -0.533 28.870 29.460 -0.095 0.000 1.140 59 W HN -0.011 nan 8.180 nan 0.000 0.507 60 R N 0.654 120.946 120.500 -0.347 0.000 2.092 60 R HA -0.090 4.250 4.340 0.001 0.000 0.231 60 R C 2.535 178.565 176.300 -0.450 0.000 1.119 60 R CA 1.994 57.749 56.100 -0.575 0.000 0.970 60 R CB -0.978 28.857 30.300 -0.774 0.000 0.864 60 R HN 0.213 nan 8.270 nan 0.000 0.440 61 G N 1.022 109.702 108.800 -0.201 0.000 2.418 61 G HA2 -0.318 3.643 3.960 0.001 0.000 0.217 61 G HA3 -0.318 3.643 3.960 0.001 0.000 0.217 61 G C 1.355 175.901 174.900 -0.589 0.000 1.158 61 G CA 0.900 45.998 45.100 -0.002 0.000 0.771 61 G HN 0.344 nan 8.290 nan 0.000 0.545 62 K N 0.595 120.279 120.400 -1.193 0.000 2.026 62 K HA -0.087 4.234 4.320 0.001 0.000 0.208 62 K C 2.473 178.652 176.600 -0.703 0.000 1.048 62 K CA 1.427 56.932 56.287 -1.304 0.000 0.929 62 K CB -0.200 31.620 32.500 -1.133 0.000 0.713 62 K HN 0.207 nan 8.250 nan 0.000 0.439 63 K N -0.271 119.676 120.400 -0.755 0.000 2.097 63 K HA -0.095 4.226 4.320 0.001 0.000 0.206 63 K C 2.086 178.418 176.600 -0.447 0.000 1.049 63 K CA 1.857 57.767 56.287 -0.628 0.000 0.933 63 K CB -0.070 31.964 32.500 -0.775 0.000 0.717 63 K HN 0.240 nan 8.250 nan 0.000 0.442 64 T N -0.022 114.260 114.554 -0.452 0.000 2.809 64 T HA -0.083 4.268 4.350 0.001 0.000 0.260 64 T C 1.430 175.801 174.700 -0.549 0.000 1.039 64 T CA 1.225 63.020 62.100 -0.509 0.000 1.141 64 T CB -0.181 68.307 68.868 -0.632 0.000 0.869 64 T HN 0.195 nan 8.240 nan 0.000 0.437 65 Y N 1.510 121.728 120.300 -0.137 0.000 2.503 65 Y HA 0.280 4.830 4.550 0.001 0.000 0.277 65 Y C 1.291 177.150 175.900 -0.068 0.000 1.102 65 Y CA -0.168 57.890 58.100 -0.071 0.000 1.261 65 Y CB 0.510 38.964 38.460 -0.010 0.000 1.096 65 Y HN 0.165 nan 8.280 nan 0.000 0.546 66 S N -2.057 113.641 115.700 -0.003 0.000 2.680 66 S HA 0.299 4.770 4.470 0.001 0.000 0.140 66 S C -2.740 171.806 174.600 -0.090 0.000 1.357 66 S CA -1.024 57.177 58.200 0.002 0.000 1.201 66 S CB 1.034 64.299 63.200 0.108 0.000 1.547 66 S HN -0.173 nan 8.310 nan 0.000 0.411 67 P HA -0.107 nan 4.420 nan 0.000 0.216 67 P C 0.586 177.829 177.300 -0.095 0.000 1.150 67 P CA 1.349 64.348 63.100 -0.168 0.000 0.843 67 P CB 0.046 31.658 31.700 -0.147 0.000 0.787 68 D N -1.756 118.618 120.400 -0.042 0.000 2.349 68 D HA 0.070 4.711 4.640 0.001 0.000 0.214 68 D C 1.020 177.335 176.300 0.024 0.000 1.063 68 D CA 0.567 54.563 54.000 -0.006 0.000 0.847 68 D CB 0.356 41.157 40.800 0.000 0.000 0.933 68 D HN 0.295 nan 8.370 nan 0.000 0.513 69 S N -0.767 114.957 115.700 0.040 0.000 2.843 69 S HA 0.308 4.779 4.470 0.001 0.000 0.301 69 S C -0.554 174.138 174.600 0.153 0.000 1.206 69 S CA -0.724 57.524 58.200 0.080 0.000 0.875 69 S CB 1.803 65.042 63.200 0.066 0.000 1.248 69 S HN -0.273 nan 8.310 nan 0.000 0.555 70 D N 0.409 120.897 120.400 0.146 0.000 2.424 70 D HA 0.249 4.890 4.640 0.001 0.000 0.220 70 D C -0.009 176.297 176.300 0.010 0.000 1.150 70 D CA 0.017 54.110 54.000 0.156 0.000 0.831 70 D CB 0.044 40.881 40.800 0.062 0.000 0.981 70 D HN 0.398 nan 8.370 nan 0.000 0.500 71 D N 0.266 120.712 120.400 0.078 0.000 2.263 71 D HA -0.180 4.461 4.640 0.001 0.000 0.208 71 D C 1.980 178.275 176.300 -0.008 0.000 0.971 71 D CA 0.681 54.699 54.000 0.031 0.000 0.867 71 D CB -0.195 40.641 40.800 0.059 0.000 0.929 71 D HN 0.498 nan 8.370 nan 0.000 0.492 72 Y N 0.309 120.540 120.300 -0.116 0.000 2.256 72 Y HA -0.092 4.459 4.550 0.001 0.000 0.288 72 Y C 1.948 177.656 175.900 -0.321 0.000 1.155 72 Y CA 0.656 58.606 58.100 -0.250 0.000 1.203 72 Y CB -1.080 37.148 38.460 -0.387 0.000 0.980 72 Y HN -0.066 nan 8.280 nan 0.000 0.530 73 L N 0.409 121.079 121.223 -0.920 0.000 2.450 73 L HA -0.100 4.241 4.340 0.001 0.000 0.224 73 L C 1.591 178.540 176.870 0.131 0.000 1.149 73 L CA 1.414 55.952 54.840 -0.503 0.000 0.816 73 L CB -0.373 41.437 42.059 -0.416 0.000 0.932 73 L HN 0.297 nan 8.230 nan 0.000 0.449 74 K N -1.299 119.131 120.400 0.051 0.000 2.358 74 K HA 0.102 4.423 4.320 0.001 0.000 0.200 74 K C 0.408 177.090 176.600 0.137 0.000 1.030 74 K CA -0.240 56.142 56.287 0.159 0.000 1.097 74 K CB 0.279 32.825 32.500 0.077 0.000 0.862 74 K HN 0.034 nan 8.250 nan 0.000 0.534 75 N N 2.238 120.965 118.700 0.045 0.000 2.408 75 N HA 0.094 4.835 4.740 0.001 0.000 0.257 75 N C -2.156 173.345 175.510 -0.014 0.000 1.064 75 N CA -1.921 51.106 53.050 -0.037 0.000 0.952 75 N CB 1.487 39.862 38.487 -0.188 0.000 1.093 75 N HN -0.174 nan 8.380 nan 0.000 0.490 76 P HA -0.089 nan 4.420 nan 0.000 0.218 76 P C 0.782 178.032 177.300 -0.084 0.000 1.148 76 P CA 1.134 64.266 63.100 0.052 0.000 0.822 76 P CB 0.276 31.985 31.700 0.016 0.000 0.784 77 A N -1.111 121.586 122.820 -0.203 0.000 1.930 77 A HA -0.193 4.127 4.320 0.001 0.000 0.217 77 A C 2.057 179.364 177.584 -0.462 0.000 1.175 77 A CA 1.255 53.122 52.037 -0.284 0.000 0.627 77 A CB -1.741 17.111 19.000 -0.247 0.000 0.815 77 A HN 0.171 nan 8.150 nan 0.000 0.443 78 F N -0.633 118.815 119.950 -0.837 0.000 2.075 78 F HA -0.144 4.384 4.527 0.002 0.000 0.297 78 F C 1.952 177.384 175.800 -0.613 0.000 1.113 78 F CA 1.396 58.922 58.000 -0.790 0.000 1.218 78 F CB -0.826 37.694 39.000 -0.800 0.000 0.984 78 F HN 0.376 nan 8.300 nan 0.000 0.472 79 W N 1.134 122.045 121.300 -0.647 0.000 2.342 79 W HA -0.174 4.487 4.660 0.001 0.000 0.297 79 W C 2.437 178.617 176.519 -0.563 0.000 1.213 79 W CA 0.982 57.930 57.345 -0.662 0.000 1.251 79 W CB -0.386 28.878 29.460 -0.327 0.000 1.136 79 W HN 0.011 nan 8.180 nan 0.000 0.526 80 E N 0.712 120.751 120.200 -0.268 0.000 2.058 80 E HA -0.189 4.162 4.350 0.001 0.000 0.194 80 E C 1.997 178.350 176.600 -0.412 0.000 0.997 80 E CA 1.267 57.504 56.400 -0.270 0.000 0.801 80 E CB -0.439 29.134 29.700 -0.212 0.000 0.746 80 E HN 0.290 nan 8.360 nan 0.000 0.450 81 K N 0.276 120.291 120.400 -0.642 0.000 2.025 81 K HA -0.079 4.242 4.320 0.001 0.000 0.207 81 K C 2.152 178.111 176.600 -1.069 0.000 1.049 81 K CA 0.722 56.386 56.287 -1.037 0.000 0.933 81 K CB -0.435 31.059 32.500 -1.678 0.000 0.714 81 K HN 0.090 nan 8.250 nan 0.000 0.438 82 M N 2.120 121.149 119.600 -0.951 0.000 2.117 82 M HA -0.112 4.368 4.480 0.001 0.000 0.262 82 M C 1.044 177.242 176.300 -0.170 0.000 1.065 82 M CA 1.650 56.646 55.300 -0.508 0.000 1.114 82 M CB -0.335 31.726 32.600 -0.899 0.000 1.361 82 M HN 0.026 nan 8.290 nan 0.000 0.408 83 N N -0.023 118.582 118.700 -0.159 0.000 2.398 83 N HA 0.047 4.788 4.740 0.001 0.000 0.188 83 N C -0.083 175.391 175.510 -0.060 0.000 1.122 83 N CA 0.443 53.478 53.050 -0.025 0.000 0.866 83 N CB -0.162 38.288 38.487 -0.061 0.000 0.970 83 N HN 0.466 nan 8.380 nan 0.000 0.462 84 N N -0.472 118.150 118.700 -0.131 0.000 2.497 84 N HA 0.243 4.984 4.740 0.001 0.000 0.284 84 N C 0.555 176.022 175.510 -0.071 0.000 1.459 84 N CA 0.128 53.117 53.050 -0.101 0.000 0.899 84 N CB 1.636 40.042 38.487 -0.135 0.000 1.316 84 N HN 0.253 nan 8.380 nan 0.000 0.500 85 G N -0.366 108.431 108.800 -0.006 0.000 3.382 85 G HA2 -0.151 3.810 3.960 0.001 0.000 0.214 85 G HA3 -0.151 3.810 3.960 0.001 0.000 0.214 85 G C 0.448 175.517 174.900 0.282 0.000 1.025 85 G CA -0.430 44.721 45.100 0.085 0.000 0.869 85 G HN 0.204 nan 8.290 nan 0.000 0.458 86 W N 2.577 123.932 121.300 0.091 0.000 2.468 86 W HA 0.223 4.884 4.660 0.001 0.000 0.262 86 W C 1.404 178.056 176.519 0.221 0.000 1.241 86 W CA 0.874 58.344 57.345 0.207 0.000 1.232 86 W CB -0.228 29.309 29.460 0.129 0.000 1.124 86 W HN 0.207 nan 8.180 nan 0.000 0.597 87 D N 0.066 120.660 120.400 0.324 0.000 2.378 87 D HA -0.105 4.536 4.640 0.001 0.000 0.227 87 D C 1.596 177.974 176.300 0.129 0.000 1.012 87 D CA 0.690 54.826 54.000 0.227 0.000 0.905 87 D CB 0.014 40.910 40.800 0.161 0.000 0.895 87 D HN 0.242 nan 8.370 nan 0.000 0.532 88 E N -0.318 119.919 120.200 0.063 0.000 2.338 88 E HA -0.104 4.247 4.350 0.001 0.000 0.197 88 E C 1.139 177.597 176.600 -0.237 0.000 1.007 88 E CA 0.471 56.784 56.400 -0.146 0.000 0.849 88 E CB -0.067 29.454 29.700 -0.297 0.000 0.774 88 E HN 0.409 nan 8.360 nan 0.000 0.506 89 F N 0.441 120.446 119.950 0.092 0.000 2.727 89 F HA 0.130 4.659 4.527 0.002 0.000 0.302 89 F C 0.916 176.785 175.800 0.115 0.000 1.097 89 F CA -0.063 57.985 58.000 0.079 0.000 1.330 89 F CB 0.420 39.446 39.000 0.043 0.000 1.084 89 F HN -0.332 nan 8.300 nan 0.000 0.578 90 S N 1.456 117.316 115.700 0.266 0.000 2.523 90 S HA 0.393 4.864 4.470 0.001 0.000 0.275 90 S C 0.074 174.796 174.600 0.204 0.000 1.281 90 S CA -0.341 58.008 58.200 0.248 0.000 1.050 90 S CB 0.461 63.794 63.200 0.221 0.000 0.937 90 S HN 0.017 nan 8.310 nan 0.000 0.492 91 I N 5.295 126.032 120.570 0.277 0.000 2.325 91 I HA 0.269 4.440 4.170 0.001 0.000 0.291 91 I C -2.272 173.962 176.117 0.195 0.000 1.019 91 I CA -2.426 58.997 61.300 0.205 0.000 1.302 91 I CB 0.953 39.082 38.000 0.216 0.000 1.401 91 I HN 0.297 nan 8.210 nan 0.000 0.485 92 P HA 0.087 nan 4.420 nan 0.000 0.268 92 P C -0.972 176.444 177.300 0.193 0.000 1.205 92 P CA -0.205 62.959 63.100 0.108 0.000 0.771 92 P CB 0.476 32.036 31.700 -0.233 0.000 0.858 93 K N 2.365 122.940 120.400 0.292 0.000 2.172 93 K HA 0.146 4.467 4.320 0.001 0.000 0.276 93 K C 1.026 177.744 176.600 0.197 0.000 1.013 93 K CA -0.291 56.123 56.287 0.212 0.000 0.913 93 K CB 1.002 33.608 32.500 0.176 0.000 1.055 93 K HN 0.431 nan 8.250 nan 0.000 0.461 94 E N 1.560 121.838 120.200 0.130 0.000 2.150 94 E HA -0.211 4.140 4.350 0.001 0.000 0.193 94 E C 1.774 178.391 176.600 0.029 0.000 0.985 94 E CA 1.135 57.596 56.400 0.101 0.000 0.814 94 E CB -0.002 29.768 29.700 0.117 0.000 0.752 94 E HN 0.713 nan 8.360 nan 0.000 0.466 95 A N 1.546 124.331 122.820 -0.058 0.000 1.933 95 A HA -0.117 4.204 4.320 0.001 0.000 0.218 95 A C 2.385 179.946 177.584 -0.037 0.000 1.175 95 A CA 1.627 53.619 52.037 -0.074 0.000 0.628 95 A CB -0.538 18.399 19.000 -0.105 0.000 0.814 95 A HN 0.293 nan 8.150 nan 0.000 0.444 96 A N -0.286 122.522 122.820 -0.021 0.000 1.930 96 A HA -0.120 4.201 4.320 0.001 0.000 0.217 96 A C 2.217 179.692 177.584 -0.182 0.000 1.175 96 A CA 1.344 53.292 52.037 -0.147 0.000 0.627 96 A CB -0.449 18.418 19.000 -0.222 0.000 0.815 96 A HN 0.540 nan 8.150 nan 0.000 0.443 97 R N -0.466 120.085 120.500 0.086 0.000 2.096 97 R HA -0.210 4.131 4.340 0.001 0.000 0.240 97 R C 2.478 178.819 176.300 0.068 0.000 1.139 97 R CA 2.005 58.228 56.100 0.205 0.000 0.952 97 R CB -0.422 30.033 30.300 0.259 0.000 0.854 97 R HN 0.696 nan 8.270 nan 0.000 0.436 98 Q N 0.300 120.121 119.800 0.034 0.000 2.124 98 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 98 Q C 2.257 178.247 176.000 -0.017 0.000 0.977 98 Q CA 1.199 57.009 55.803 0.011 0.000 0.850 98 Q CB -0.073 28.666 28.738 0.001 0.000 0.901 98 Q HN 0.367 nan 8.270 nan 0.000 0.429 99 L N 0.025 121.223 121.223 -0.042 0.000 2.044 99 L HA -0.160 4.181 4.340 0.001 0.000 0.205 99 L C 2.287 179.200 176.870 0.072 0.000 1.075 99 L CA 0.882 55.707 54.840 -0.025 0.000 0.747 99 L CB -0.290 41.717 42.059 -0.088 0.000 0.903 99 L HN 0.235 nan 8.230 nan 0.000 0.435 100 I N -0.148 120.388 120.570 -0.057 0.000 2.226 100 I HA -0.303 3.868 4.170 0.001 0.000 0.245 100 I C 2.085 178.228 176.117 0.042 0.000 1.100 100 I CA 1.191 62.444 61.300 -0.078 0.000 1.374 100 I CB -0.373 37.424 38.000 -0.339 0.000 1.057 100 I HN 0.265 nan 8.210 nan 0.000 0.413 101 D N 0.502 120.926 120.400 0.039 0.000 2.104 101 D HA -0.227 4.414 4.640 0.001 0.000 0.194 101 D C 2.104 178.426 176.300 0.036 0.000 0.994 101 D CA 1.207 55.241 54.000 0.057 0.000 0.830 101 D CB -0.293 40.541 40.800 0.057 0.000 0.959 101 D HN 0.192 nan 8.370 nan 0.000 0.452 102 M N 0.250 119.846 119.600 -0.006 0.000 2.108 102 M HA -0.190 4.291 4.480 0.001 0.000 0.261 102 M C 1.795 178.046 176.300 -0.082 0.000 1.066 102 M CA 1.678 56.935 55.300 -0.072 0.000 1.107 102 M CB -0.464 32.047 32.600 -0.149 0.000 1.356 102 M HN 0.145 nan 8.290 nan 0.000 0.406 103 H N -0.759 118.349 119.070 0.064 0.000 2.428 103 H HA -0.015 4.542 4.556 0.001 0.000 0.296 103 H C 2.274 177.637 175.328 0.058 0.000 1.062 103 H CA 1.468 57.564 56.048 0.080 0.000 1.350 103 H CB -0.288 29.553 29.762 0.131 0.000 1.403 103 H HN 0.276 nan 8.280 nan 0.000 0.533 104 V N 1.033 121.037 119.914 0.149 0.000 2.358 104 V HA -0.207 3.914 4.120 0.001 0.000 0.246 104 V C 2.522 178.660 176.094 0.073 0.000 1.047 104 V CA 1.381 63.740 62.300 0.099 0.000 1.035 104 V CB -0.291 31.581 31.823 0.083 0.000 0.658 104 V HN 0.332 nan 8.190 nan 0.000 0.452 105 R N -0.129 120.404 120.500 0.056 0.000 2.105 105 R HA -0.126 4.214 4.340 0.001 0.000 0.239 105 R C 2.449 178.773 176.300 0.040 0.000 1.135 105 R CA 1.373 57.495 56.100 0.037 0.000 0.967 105 R CB -0.332 29.980 30.300 0.020 0.000 0.861 105 R HN 0.454 nan 8.270 nan 0.000 0.442 106 R N -0.588 119.943 120.500 0.051 0.000 2.235 106 R HA -0.026 4.315 4.340 0.001 0.000 0.213 106 R C 1.074 177.417 176.300 0.071 0.000 1.059 106 R CA 0.758 56.894 56.100 0.060 0.000 0.997 106 R CB 0.154 30.503 30.300 0.083 0.000 0.884 106 R HN 0.472 nan 8.270 nan 0.000 0.462 107 G N 1.459 110.305 108.800 0.076 0.000 2.132 107 G HA2 -0.208 3.753 3.960 0.001 0.000 0.234 107 G HA3 -0.208 3.753 3.960 0.001 0.000 0.234 107 G C -0.490 174.456 174.900 0.076 0.000 0.989 107 G CA 0.023 45.162 45.100 0.066 0.000 0.676 107 G HN 0.260 nan 8.290 nan 0.000 0.522 108 D N 0.260 120.727 120.400 0.111 0.000 2.362 108 D HA 0.426 5.067 4.640 0.001 0.000 0.242 108 D C 0.528 176.866 176.300 0.063 0.000 1.132 108 D CA 0.535 54.601 54.000 0.110 0.000 0.907 108 D CB 1.425 42.331 40.800 0.177 0.000 1.195 108 D HN 0.141 nan 8.370 nan 0.000 0.429 109 S N 0.768 116.498 115.700 0.049 0.000 2.475 109 S HA 0.398 4.869 4.470 0.001 0.000 0.281 109 S C -0.130 174.434 174.600 -0.059 0.000 1.198 109 S CA -0.719 57.472 58.200 -0.015 0.000 1.063 109 S CB -0.017 63.206 63.200 0.039 0.000 0.972 109 S HN 0.229 nan 8.310 nan 0.000 0.486 110 I N 5.381 125.840 120.570 -0.184 0.000 2.359 110 I HA 0.381 4.552 4.170 0.001 0.000 0.294 110 I C -0.993 174.858 176.117 -0.443 0.000 0.987 110 I CA -0.673 60.498 61.300 -0.215 0.000 1.225 110 I CB 0.992 38.877 38.000 -0.192 0.000 1.366 110 I HN 0.592 nan 8.210 nan 0.000 0.466 111 Y N 5.062 125.226 120.300 -0.227 0.000 2.485 111 Y HA 0.566 5.117 4.550 0.002 0.000 0.345 111 Y C -0.695 174.971 175.900 -0.390 0.000 0.998 111 Y CA -0.683 57.305 58.100 -0.187 0.000 1.059 111 Y CB 1.891 40.332 38.460 -0.032 0.000 1.234 111 Y HN 0.281 nan 8.280 nan 0.000 0.461 112 F N 1.585 121.665 119.950 0.216 0.000 2.477 112 F HA 0.602 5.130 4.527 0.001 0.000 0.335 112 F C -0.771 175.067 175.800 0.063 0.000 1.130 112 F CA -1.087 56.992 58.000 0.133 0.000 0.948 112 F CB 1.534 40.532 39.000 -0.003 0.000 1.154 112 F HN 0.027 nan 8.300 nan 0.000 0.439 113 V N 2.758 122.840 119.914 0.279 0.000 2.376 113 V HA 0.493 4.614 4.120 0.001 0.000 0.287 113 V C -0.139 176.036 176.094 0.135 0.000 1.015 113 V CA -0.456 61.919 62.300 0.125 0.000 0.834 113 V CB 1.644 33.569 31.823 0.170 0.000 1.001 113 V HN 0.807 nan 8.190 nan 0.000 0.428 114 T N 2.910 117.429 114.554 -0.057 0.000 2.912 114 T HA 0.573 4.924 4.350 0.001 0.000 0.288 114 T C 1.108 175.796 174.700 -0.020 0.000 1.030 114 T CA 0.339 62.425 62.100 -0.025 0.000 1.020 114 T CB 1.797 70.582 68.868 -0.138 0.000 1.056 114 T HN 0.756 nan 8.240 nan 0.000 0.480 115 G N 2.210 111.044 108.800 0.058 0.000 2.985 115 G HA2 0.112 4.073 3.960 0.001 0.000 0.209 115 G HA3 0.112 4.073 3.960 0.001 0.000 0.209 115 G C 0.646 175.535 174.900 -0.019 0.000 1.165 115 G CA -0.184 44.946 45.100 0.050 0.000 0.776 115 G HN 0.643 nan 8.290 nan 0.000 0.541 116 R N 0.713 121.198 120.500 -0.025 0.000 2.734 116 R HA 0.244 4.585 4.340 0.001 0.000 0.266 116 R C 0.053 176.028 176.300 -0.541 0.000 1.044 116 R CA -0.022 55.886 56.100 -0.321 0.000 1.128 116 R CB 0.418 30.762 30.300 0.072 0.000 1.010 116 R HN 0.084 nan 8.270 nan 0.000 0.461 117 S N 1.377 116.236 115.700 -1.403 0.000 2.565 117 S HA 0.011 4.482 4.470 0.001 0.000 0.276 117 S C 0.055 174.314 174.600 -0.569 0.000 1.326 117 S CA -0.533 57.111 58.200 -0.926 0.000 1.045 117 S CB 1.186 63.623 63.200 -1.272 0.000 0.918 117 S HN 0.428 nan 8.310 nan 0.000 0.505 118 Q N 1.576 121.162 119.800 -0.357 0.000 2.352 118 Q HA 0.311 4.652 4.340 0.001 0.000 0.260 118 Q C -0.156 175.591 176.000 -0.421 0.000 0.976 118 Q CA -0.179 55.349 55.803 -0.459 0.000 0.881 118 Q CB 0.476 29.070 28.738 -0.239 0.000 1.235 118 Q HN 0.777 nan 8.270 nan 0.000 0.419 119 T N -0.143 114.101 114.554 -0.517 0.000 2.926 119 T HA 0.282 4.633 4.350 0.001 0.000 0.289 119 T C 0.651 175.186 174.700 -0.275 0.000 1.054 119 T CA -0.967 60.941 62.100 -0.319 0.000 1.015 119 T CB 1.374 70.072 68.868 -0.283 0.000 1.167 119 T HN 0.735 nan 8.240 nan 0.000 0.526 120 K N 0.514 120.806 120.400 -0.181 0.000 2.032 120 K HA -0.076 4.245 4.320 0.001 0.000 0.209 120 K C 0.819 177.333 176.600 -0.143 0.000 1.048 120 K CA 1.714 57.918 56.287 -0.138 0.000 0.927 120 K CB -0.439 32.002 32.500 -0.098 0.000 0.712 120 K HN 0.884 nan 8.250 nan 0.000 0.441 121 T N -0.959 113.502 114.554 -0.155 0.000 2.916 121 T HA 0.502 4.853 4.350 0.001 0.000 0.292 121 T C -1.260 173.338 174.700 -0.172 0.000 1.064 121 T CA -1.036 60.984 62.100 -0.132 0.000 1.011 121 T CB 2.112 70.924 68.868 -0.092 0.000 1.152 121 T HN 0.256 nan 8.240 nan 0.000 0.510 122 E N -0.955 119.174 120.200 -0.119 0.000 2.363 122 E HA 0.493 4.844 4.350 0.001 0.000 0.281 122 E C -0.122 176.476 176.600 -0.004 0.000 0.953 122 E CA -0.879 55.471 56.400 -0.083 0.000 0.778 122 E CB 1.113 30.742 29.700 -0.118 0.000 1.220 122 E HN 0.683 nan 8.360 nan 0.000 0.431 123 T N -1.293 113.270 114.554 0.015 0.000 3.129 123 T HA 0.174 4.525 4.350 0.001 0.000 0.267 123 T C 1.127 175.849 174.700 0.037 0.000 1.018 123 T CA 0.325 62.436 62.100 0.018 0.000 0.903 123 T CB -0.100 68.768 68.868 -0.001 0.000 1.067 123 T HN 0.227 nan 8.240 nan 0.000 0.549 124 V N 1.838 121.805 119.914 0.088 0.000 2.343 124 V HA -0.160 3.961 4.120 0.001 0.000 0.247 124 V C 2.899 178.988 176.094 -0.009 0.000 1.051 124 V CA 2.126 64.468 62.300 0.070 0.000 1.036 124 V CB -1.034 30.883 31.823 0.155 0.000 0.654 124 V HN 0.530 nan 8.190 nan 0.000 0.451 125 S N -0.348 115.364 115.700 0.021 0.000 2.370 125 S HA -0.295 4.176 4.470 0.001 0.000 0.226 125 S C 2.022 176.600 174.600 -0.036 0.000 1.033 125 S CA 2.144 60.332 58.200 -0.021 0.000 1.011 125 S CB -0.325 62.898 63.200 0.040 0.000 0.852 125 S HN 0.656 nan 8.310 nan 0.000 0.457 126 K N 0.720 121.111 120.400 -0.015 0.000 2.062 126 K HA -0.069 4.252 4.320 0.001 0.000 0.205 126 K C 2.052 178.624 176.600 -0.047 0.000 1.051 126 K CA 1.516 57.790 56.287 -0.022 0.000 0.941 126 K CB -0.349 32.143 32.500 -0.013 0.000 0.719 126 K HN 0.229 nan 8.250 nan 0.000 0.440 127 T N 1.968 116.493 114.554 -0.049 0.000 2.720 127 T HA -0.142 4.209 4.350 0.001 0.000 0.268 127 T C 1.752 176.390 174.700 -0.105 0.000 1.037 127 T CA 1.516 63.574 62.100 -0.070 0.000 1.144 127 T CB -0.147 68.697 68.868 -0.040 0.000 0.864 127 T HN 0.160 nan 8.240 nan 0.000 0.444 128 L N 0.603 121.758 121.223 -0.113 0.000 2.027 128 L HA -0.040 4.301 4.340 0.001 0.000 0.206 128 L C 3.087 179.949 176.870 -0.014 0.000 1.074 128 L CA 1.217 55.994 54.840 -0.105 0.000 0.745 128 L CB -0.723 41.073 42.059 -0.439 0.000 0.898 128 L HN 0.227 nan 8.230 nan 0.000 0.433 129 A N 0.023 122.820 122.820 -0.038 0.000 1.902 129 A HA -0.237 4.084 4.320 0.001 0.000 0.217 129 A C 1.916 179.472 177.584 -0.047 0.000 1.181 129 A CA 2.117 54.157 52.037 0.005 0.000 0.623 129 A CB -0.548 18.458 19.000 0.011 0.000 0.818 129 A HN 0.361 nan 8.150 nan 0.000 0.443 130 D N 0.061 120.403 120.400 -0.097 0.000 2.084 130 D HA -0.113 4.528 4.640 0.001 0.000 0.196 130 D C 1.725 177.805 176.300 -0.366 0.000 0.985 130 D CA 1.145 55.052 54.000 -0.155 0.000 0.826 130 D CB -0.444 40.287 40.800 -0.115 0.000 0.978 130 D HN 0.344 nan 8.370 nan 0.000 0.456 131 N N -0.221 118.238 118.700 -0.402 0.000 2.223 131 N HA -0.102 4.639 4.740 0.001 0.000 0.185 131 N C 1.004 175.952 175.510 -0.937 0.000 1.016 131 N CA 0.656 53.308 53.050 -0.663 0.000 0.863 131 N CB -0.129 37.918 38.487 -0.732 0.000 0.983 131 N HN 0.198 nan 8.380 nan 0.000 0.429 132 F N -0.459 119.277 119.950 -0.357 0.000 2.653 132 F HA 0.213 4.740 4.527 0.001 0.000 0.304 132 F C 0.034 175.741 175.800 -0.155 0.000 1.092 132 F CA -0.489 57.367 58.000 -0.239 0.000 1.279 132 F CB -0.669 38.255 39.000 -0.127 0.000 1.044 132 F HN 0.007 nan 8.300 nan 0.000 0.564 133 H N -0.070 119.050 119.070 0.083 0.000 2.506 133 H HA -0.183 4.374 4.556 0.001 0.000 0.323 133 H C -0.179 175.197 175.328 0.080 0.000 1.076 133 H CA 0.116 56.199 56.048 0.059 0.000 1.108 133 H CB -1.938 27.848 29.762 0.039 0.000 1.569 133 H HN 0.236 nan 8.280 nan 0.000 0.399 134 I N 1.622 122.278 120.570 0.144 0.000 2.325 134 I HA 0.217 4.388 4.170 0.001 0.000 0.291 134 I C -1.618 174.552 176.117 0.089 0.000 1.019 134 I CA -1.922 59.450 61.300 0.120 0.000 1.302 134 I CB 0.887 38.959 38.000 0.121 0.000 1.401 134 I HN 0.037 nan 8.210 nan 0.000 0.485 135 P HA 0.042 nan 4.420 nan 0.000 0.269 135 P C 0.548 177.872 177.300 0.040 0.000 1.209 135 P CA -0.098 63.035 63.100 0.055 0.000 0.776 135 P CB 0.897 32.626 31.700 0.048 0.000 0.876 136 A N 2.951 125.791 122.820 0.032 0.000 1.978 136 A HA -0.193 4.127 4.320 0.001 0.000 0.220 136 A C 2.068 179.659 177.584 0.012 0.000 1.170 136 A CA 2.103 54.153 52.037 0.022 0.000 0.636 136 A CB -1.533 17.479 19.000 0.020 0.000 0.810 136 A HN 0.576 nan 8.150 nan 0.000 0.448 137 A N -0.202 122.627 122.820 0.015 0.000 2.067 137 A HA -0.130 4.191 4.320 0.001 0.000 0.219 137 A C 1.664 179.247 177.584 -0.001 0.000 1.158 137 A CA 1.748 53.791 52.037 0.010 0.000 0.661 137 A CB -0.481 18.530 19.000 0.018 0.000 0.801 137 A HN 0.662 nan 8.150 nan 0.000 0.452 138 N N -2.101 116.599 118.700 -0.000 0.000 2.294 138 N HA 0.213 4.954 4.740 0.001 0.000 0.186 138 N C 0.352 175.824 175.510 -0.063 0.000 1.107 138 N CA -0.041 52.997 53.050 -0.020 0.000 0.884 138 N CB 0.032 38.528 38.487 0.014 0.000 1.030 138 N HN 0.429 nan 8.380 nan 0.000 0.482 139 M N 1.064 120.645 119.600 -0.031 0.000 2.241 139 M HA 0.229 4.709 4.480 0.001 0.000 0.335 139 M C -1.092 175.152 176.300 -0.094 0.000 1.122 139 M CA 0.155 55.441 55.300 -0.024 0.000 1.164 139 M CB 0.476 33.094 32.600 0.031 0.000 1.459 139 M HN 0.022 nan 8.290 nan 0.000 0.461 140 N N 3.516 122.158 118.700 -0.097 0.000 2.324 140 N HA 0.460 5.201 4.740 0.001 0.000 0.285 140 N C -2.896 172.626 175.510 0.020 0.000 1.076 140 N CA -0.966 52.004 53.050 -0.133 0.000 0.864 140 N CB 2.026 40.219 38.487 -0.489 0.000 1.632 140 N HN 0.479 nan 8.380 nan 0.000 0.478 141 P HA 0.006 nan 4.420 nan 0.000 0.266 141 P C 0.062 177.421 177.300 0.098 0.000 1.195 141 P CA -0.104 63.044 63.100 0.080 0.000 0.768 141 P CB 0.773 32.518 31.700 0.075 0.000 0.838 142 V N 4.587 124.551 119.914 0.083 0.000 2.694 142 V HA -0.073 4.048 4.120 0.001 0.000 0.306 142 V C 1.110 177.124 176.094 -0.133 0.000 1.054 142 V CA 0.537 62.815 62.300 -0.037 0.000 1.161 142 V CB -0.351 31.320 31.823 -0.254 0.000 0.916 142 V HN 0.355 nan 8.190 nan 0.000 0.490 143 I N 5.701 126.127 120.570 -0.240 0.000 2.297 143 I HA 0.284 4.455 4.170 0.001 0.000 0.291 143 I C -0.531 175.288 176.117 -0.496 0.000 1.033 143 I CA -0.079 60.980 61.300 -0.400 0.000 1.253 143 I CB 0.530 38.175 38.000 -0.592 0.000 1.396 143 I HN 0.430 nan 8.210 nan 0.000 0.476 144 F N 5.364 125.132 119.950 -0.303 0.000 2.377 144 F HA 0.286 4.813 4.527 0.001 0.000 0.360 144 F C 1.296 176.945 175.800 -0.252 0.000 1.147 144 F CA -0.297 57.565 58.000 -0.231 0.000 1.170 144 F CB 0.999 39.878 39.000 -0.201 0.000 1.339 144 F HN 0.554 nan 8.300 nan 0.000 0.552 145 A N 2.814 125.556 122.820 -0.130 0.000 2.119 145 A HA 0.428 4.749 4.320 0.001 0.000 0.216 145 A C 1.608 179.234 177.584 0.070 0.000 1.152 145 A CA 0.769 52.812 52.037 0.009 0.000 0.708 145 A CB -0.980 18.061 19.000 0.069 0.000 0.805 145 A HN 1.054 nan 8.150 nan 0.000 0.460 146 G N -1.150 107.650 108.800 -0.001 0.000 2.741 146 G HA2 -0.027 3.934 3.960 0.001 0.000 0.222 146 G HA3 -0.027 3.934 3.960 0.001 0.000 0.222 146 G C -0.676 174.225 174.900 0.002 0.000 1.364 146 G CA 0.082 45.157 45.100 -0.043 0.000 0.866 146 G HN 0.833 nan 8.290 nan 0.000 0.555 147 D N -0.379 120.024 120.400 0.004 0.000 2.478 147 D HA 0.533 5.174 4.640 0.001 0.000 0.240 147 D C -0.311 176.013 176.300 0.040 0.000 1.364 147 D CA -0.469 53.555 54.000 0.040 0.000 0.987 147 D CB 0.641 41.478 40.800 0.061 0.000 1.328 147 D HN 0.552 nan 8.370 nan 0.000 0.584 148 K N 3.608 124.032 120.400 0.040 0.000 2.207 148 K HA 0.608 4.929 4.320 0.001 0.000 0.255 148 K C -2.457 174.165 176.600 0.036 0.000 0.941 148 K CA -1.905 54.402 56.287 0.034 0.000 0.825 148 K CB 1.732 34.248 32.500 0.026 0.000 1.119 148 K HN 0.219 nan 8.250 nan 0.000 0.430 149 P HA 0.056 nan 4.420 nan 0.000 0.274 149 P C -0.775 176.541 177.300 0.026 0.000 1.231 149 P CA -0.055 63.066 63.100 0.035 0.000 0.790 149 P CB 0.523 32.244 31.700 0.035 0.000 0.951 150 E N -1.308 118.908 120.200 0.027 0.000 2.971 150 E HA -0.258 4.093 4.350 0.001 0.000 0.278 150 E C -0.121 176.485 176.600 0.010 0.000 1.009 150 E CA 1.120 57.531 56.400 0.018 0.000 0.862 150 E CB -1.736 27.973 29.700 0.014 0.000 1.436 150 E HN 0.703 nan 8.360 nan 0.000 0.434 151 Q N 0.046 119.853 119.800 0.012 0.000 2.438 151 Q HA 0.325 4.666 4.340 0.001 0.000 0.272 151 Q C -1.570 174.433 176.000 0.006 0.000 0.994 151 Q CA -0.621 55.182 55.803 0.001 0.000 0.887 151 Q CB 1.437 30.174 28.738 -0.002 0.000 1.432 151 Q HN 0.011 nan 8.270 nan 0.000 0.392 152 N N 1.789 120.483 118.700 -0.010 0.000 2.527 152 N HA 0.104 4.845 4.740 0.001 0.000 0.236 152 N C 0.582 176.088 175.510 -0.007 0.000 0.999 152 N CA 0.420 53.465 53.050 -0.008 0.000 0.935 152 N CB 1.409 39.875 38.487 -0.035 0.000 1.132 152 N HN 0.806 nan 8.380 nan 0.000 0.511 153 T N 0.718 115.291 114.554 0.030 0.000 2.929 153 T HA -0.090 4.261 4.350 0.001 0.000 0.271 153 T C 1.277 176.055 174.700 0.130 0.000 1.085 153 T CA 1.091 63.236 62.100 0.074 0.000 1.125 153 T CB 0.073 69.010 68.868 0.114 0.000 0.874 153 T HN 0.419 nan 8.240 nan 0.000 0.494 154 K N 0.690 121.132 120.400 0.071 0.000 2.296 154 K HA 0.135 4.456 4.320 0.001 0.000 0.200 154 K C 2.249 178.811 176.600 -0.063 0.000 1.048 154 K CA 0.561 56.882 56.287 0.056 0.000 0.966 154 K CB -0.265 32.176 32.500 -0.099 0.000 0.754 154 K HN 0.224 nan 8.250 nan 0.000 0.466 155 V N 2.131 121.973 119.914 -0.120 0.000 2.282 155 V HA -0.324 3.797 4.120 0.001 0.000 0.249 155 V C 2.598 178.566 176.094 -0.211 0.000 1.057 155 V CA 1.920 64.115 62.300 -0.174 0.000 1.032 155 V CB -0.566 31.167 31.823 -0.149 0.000 0.645 155 V HN 0.437 nan 8.190 nan 0.000 0.447 156 Q N -1.083 118.550 119.800 -0.279 0.000 2.077 156 Q HA -0.280 4.061 4.340 0.001 0.000 0.206 156 Q C 2.113 177.802 176.000 -0.519 0.000 0.989 156 Q CA 2.729 58.255 55.803 -0.462 0.000 0.853 156 Q CB -0.238 28.095 28.738 -0.676 0.000 0.907 156 Q HN 0.784 nan 8.270 nan 0.000 0.418 157 W N 0.615 121.821 121.300 -0.157 0.000 2.388 157 W HA -0.072 4.589 4.660 0.002 0.000 0.294 157 W C 2.138 178.509 176.519 -0.246 0.000 1.212 157 W CA 0.352 57.589 57.345 -0.180 0.000 1.271 157 W CB -0.260 29.106 29.460 -0.157 0.000 1.126 157 W HN 0.140 nan 8.180 nan 0.000 0.535 158 L N 0.185 121.349 121.223 -0.099 0.000 2.083 158 L HA -0.235 4.106 4.340 0.001 0.000 0.209 158 L C 2.469 179.236 176.870 -0.172 0.000 1.083 158 L CA 1.340 56.063 54.840 -0.196 0.000 0.752 158 L CB -1.098 40.783 42.059 -0.297 0.000 0.899 158 L HN 0.154 nan 8.230 nan 0.000 0.433 159 Q N 0.109 119.805 119.800 -0.173 0.000 1.990 159 Q HA -0.208 4.133 4.340 0.001 0.000 0.200 159 Q C 2.121 178.035 176.000 -0.145 0.000 0.980 159 Q CA 1.457 57.166 55.803 -0.156 0.000 0.832 159 Q CB -0.145 28.492 28.738 -0.168 0.000 0.897 159 Q HN 0.507 nan 8.270 nan 0.000 0.427 160 E N 0.440 120.542 120.200 -0.164 0.000 2.153 160 E HA -0.143 4.208 4.350 0.001 0.000 0.194 160 E C 1.458 177.995 176.600 -0.105 0.000 0.988 160 E CA 0.703 57.024 56.400 -0.132 0.000 0.811 160 E CB 0.202 29.806 29.700 -0.161 0.000 0.746 160 E HN 0.089 nan 8.360 nan 0.000 0.466 161 K N 0.646 120.955 120.400 -0.152 0.000 2.404 161 K HA 0.009 4.330 4.320 0.001 0.000 0.194 161 K C 0.219 176.709 176.600 -0.184 0.000 1.023 161 K CA -0.031 56.110 56.287 -0.244 0.000 1.094 161 K CB -0.159 31.959 32.500 -0.637 0.000 0.841 161 K HN 0.045 nan 8.250 nan 0.000 0.523 162 N N 1.345 119.966 118.700 -0.132 0.000 2.714 162 N HA -0.199 4.542 4.740 0.001 0.000 0.252 162 N C -0.868 174.590 175.510 -0.086 0.000 1.014 162 N CA 0.369 53.364 53.050 -0.092 0.000 0.735 162 N CB -1.300 37.155 38.487 -0.053 0.000 0.924 162 N HN 0.239 nan 8.380 nan 0.000 0.540 163 M N 0.449 119.978 119.600 -0.119 0.000 2.219 163 M HA 0.089 4.570 4.480 0.001 0.000 0.353 163 M C 1.537 177.794 176.300 -0.071 0.000 1.304 163 M CA -0.021 55.227 55.300 -0.086 0.000 1.115 163 M CB 0.764 33.308 32.600 -0.094 0.000 1.664 163 M HN 0.108 nan 8.290 nan 0.000 0.459 164 R N 2.697 123.164 120.500 -0.054 0.000 2.265 164 R HA 0.403 4.744 4.340 0.001 0.000 0.194 164 R C 0.090 176.339 176.300 -0.086 0.000 0.931 164 R CA 0.637 56.703 56.100 -0.057 0.000 1.032 164 R CB 0.171 30.453 30.300 -0.030 0.000 0.980 164 R HN 0.618 nan 8.270 nan 0.000 0.497 165 I N -0.292 120.207 120.570 -0.119 0.000 2.722 165 I HA 0.313 4.484 4.170 0.001 0.000 0.295 165 I C -1.467 174.515 176.117 -0.225 0.000 1.161 165 I CA -1.057 60.104 61.300 -0.233 0.000 1.032 165 I CB 2.824 40.620 38.000 -0.340 0.000 1.244 165 I HN -0.256 nan 8.210 nan 0.000 0.421 166 F N 5.386 125.044 119.950 -0.488 0.000 2.562 166 F HA 0.555 5.083 4.527 0.001 0.000 0.319 166 F C -1.492 174.018 175.800 -0.484 0.000 1.154 166 F CA -0.683 57.074 58.000 -0.405 0.000 0.931 166 F CB 1.239 40.105 39.000 -0.223 0.000 1.198 166 F HN 0.189 nan 8.300 nan 0.000 0.444 167 Y N 3.645 123.401 120.300 -0.908 0.000 2.330 167 Y HA 0.722 5.273 4.550 0.002 0.000 0.336 167 Y C 0.645 176.141 175.900 -0.674 0.000 1.036 167 Y CA -0.611 57.099 58.100 -0.649 0.000 1.125 167 Y CB 1.870 39.950 38.460 -0.633 0.000 1.194 167 Y HN 0.770 nan 8.280 nan 0.000 0.469 168 G N 1.051 109.749 108.800 -0.169 0.000 2.646 168 G HA2 0.251 4.212 3.960 0.001 0.000 0.291 168 G HA3 0.251 4.212 3.960 0.001 0.000 0.291 168 G C -0.759 174.164 174.900 0.039 0.000 1.445 168 G CA -0.734 44.320 45.100 -0.077 0.000 0.814 168 G HN 0.562 nan 8.290 nan 0.000 0.495 169 D N -1.060 119.386 120.400 0.076 0.000 2.388 169 D HA 0.096 4.737 4.640 0.001 0.000 0.208 169 D C 0.740 177.087 176.300 0.078 0.000 1.035 169 D CA 0.227 54.278 54.000 0.084 0.000 0.875 169 D CB 0.511 41.370 40.800 0.098 0.000 0.984 169 D HN 0.189 nan 8.370 nan 0.000 0.508 170 S N 0.848 116.608 115.700 0.099 0.000 2.654 170 S HA 0.149 4.620 4.470 0.001 0.000 0.283 170 S C 0.474 175.147 174.600 0.123 0.000 1.180 170 S CA -0.644 57.613 58.200 0.095 0.000 1.021 170 S CB 2.055 65.333 63.200 0.130 0.000 1.018 170 S HN -0.026 nan 8.310 nan 0.000 0.532 171 D N 2.059 122.547 120.400 0.145 0.000 2.144 171 D HA -0.142 4.499 4.640 0.001 0.000 0.199 171 D C 1.701 178.039 176.300 0.063 0.000 0.984 171 D CA 1.454 55.590 54.000 0.226 0.000 0.834 171 D CB -0.497 40.506 40.800 0.339 0.000 0.955 171 D HN 0.770 nan 8.370 nan 0.000 0.465 172 N N 0.387 119.132 118.700 0.075 0.000 2.364 172 N HA -0.144 4.597 4.740 0.001 0.000 0.183 172 N C 1.028 176.564 175.510 0.043 0.000 1.022 172 N CA 1.072 54.142 53.050 0.034 0.000 0.883 172 N CB 0.028 38.558 38.487 0.072 0.000 0.965 172 N HN -0.001 nan 8.380 nan 0.000 0.438 173 D N 0.495 120.968 120.400 0.121 0.000 2.123 173 D HA -0.035 4.606 4.640 0.001 0.000 0.200 173 D C 1.850 178.248 176.300 0.163 0.000 0.976 173 D CA 0.678 54.833 54.000 0.258 0.000 0.831 173 D CB 0.041 41.027 40.800 0.310 0.000 0.974 173 D HN 0.299 nan 8.370 nan 0.000 0.469 174 I N 1.511 122.099 120.570 0.030 0.000 2.286 174 I HA -0.156 4.015 4.170 0.001 0.000 0.245 174 I C 2.589 178.555 176.117 -0.252 0.000 1.104 174 I CA 1.150 62.402 61.300 -0.079 0.000 1.397 174 I CB -1.603 36.357 38.000 -0.066 0.000 1.072 174 I HN 0.051 nan 8.210 nan 0.000 0.417 175 T N -0.399 113.926 114.554 -0.380 0.000 2.915 175 T HA 0.008 4.359 4.350 0.001 0.000 0.269 175 T C 2.057 176.621 174.700 -0.226 0.000 1.071 175 T CA 0.999 62.854 62.100 -0.408 0.000 1.132 175 T CB -0.411 68.209 68.868 -0.413 0.000 0.878 175 T HN 0.254 nan 8.240 nan 0.000 0.479 176 A N 2.041 124.761 122.820 -0.167 0.000 1.877 176 A HA 0.312 4.632 4.320 0.001 0.000 0.216 176 A C 2.851 180.322 177.584 -0.188 0.000 1.186 176 A CA 1.882 53.814 52.037 -0.176 0.000 0.620 176 A CB -1.456 17.415 19.000 -0.216 0.000 0.822 176 A HN 0.736 nan 8.150 nan 0.000 0.443 177 A N -0.292 122.436 122.820 -0.152 0.000 1.902 177 A HA -0.167 4.154 4.320 0.001 0.000 0.217 177 A C 2.240 179.750 177.584 -0.122 0.000 1.181 177 A CA 1.621 53.584 52.037 -0.122 0.000 0.623 177 A CB -0.457 18.518 19.000 -0.042 0.000 0.818 177 A HN 0.548 nan 8.150 nan 0.000 0.443 178 R N -0.380 120.037 120.500 -0.138 0.000 2.096 178 R HA -0.104 4.237 4.340 0.001 0.000 0.235 178 R C 1.473 177.705 176.300 -0.114 0.000 1.127 178 R CA 1.387 57.412 56.100 -0.125 0.000 0.968 178 R CB -0.320 29.883 30.300 -0.160 0.000 0.861 178 R HN 0.454 nan 8.270 nan 0.000 0.440 179 D N -0.173 120.150 120.400 -0.129 0.000 2.178 179 D HA -0.118 4.523 4.640 0.001 0.000 0.201 179 D C 1.408 177.645 176.300 -0.105 0.000 0.980 179 D CA 0.978 54.911 54.000 -0.112 0.000 0.842 179 D CB -0.111 40.619 40.800 -0.118 0.000 0.948 179 D HN 0.276 nan 8.370 nan 0.000 0.472 180 C N -0.472 118.757 119.300 -0.118 0.000 2.618 180 C HA 0.382 4.843 4.460 0.001 0.000 0.264 180 C C 1.734 176.669 174.990 -0.092 0.000 1.334 180 C CA 0.253 59.204 59.018 -0.112 0.000 1.731 180 C CB -0.694 26.965 27.740 -0.135 0.000 1.852 180 C HN 0.525 nan 8.230 nan 0.000 0.566 181 G N 1.770 110.519 108.800 -0.084 0.000 2.160 181 G HA2 -0.241 3.720 3.960 0.001 0.000 0.244 181 G HA3 -0.241 3.720 3.960 0.001 0.000 0.244 181 G C -0.050 174.810 174.900 -0.067 0.000 1.022 181 G CA 0.638 45.698 45.100 -0.068 0.000 0.741 181 G HN 0.747 nan 8.290 nan 0.000 0.508 182 I N -3.855 116.667 120.570 -0.079 0.000 3.100 182 I HA 0.800 4.971 4.170 0.001 0.000 0.312 182 I C 0.485 176.553 176.117 -0.082 0.000 1.063 182 I CA -1.957 59.297 61.300 -0.078 0.000 1.031 182 I CB 1.377 39.325 38.000 -0.087 0.000 1.243 182 I HN -0.014 nan 8.210 nan 0.000 0.483 183 R N 1.513 121.957 120.500 -0.093 0.000 2.291 183 R HA 0.401 4.741 4.340 0.001 0.000 0.333 183 R C -0.250 175.957 176.300 -0.155 0.000 1.082 183 R CA -0.069 55.962 56.100 -0.115 0.000 0.948 183 R CB 0.340 30.566 30.300 -0.124 0.000 1.009 183 R HN 0.964 nan 8.270 nan 0.000 0.460 184 G N 5.469 114.197 108.800 -0.121 0.000 2.322 184 G HA2 0.467 4.428 3.960 0.001 0.000 0.309 184 G HA3 0.467 4.428 3.960 0.001 0.000 0.309 184 G C -0.423 174.388 174.900 -0.149 0.000 1.121 184 G CA -0.613 44.419 45.100 -0.113 0.000 0.886 184 G HN 0.565 nan 8.290 nan 0.000 0.447 185 I N 1.636 122.069 120.570 -0.228 0.000 2.436 185 I HA 0.370 4.540 4.170 0.001 0.000 0.289 185 I C 0.124 176.210 176.117 -0.052 0.000 1.010 185 I CA -1.038 60.163 61.300 -0.165 0.000 1.098 185 I CB 2.294 40.148 38.000 -0.244 0.000 1.266 185 I HN 0.383 nan 8.210 nan 0.000 0.434 186 R N 6.056 126.551 120.500 -0.008 0.000 2.357 186 R HA 0.518 4.859 4.340 0.001 0.000 0.296 186 R C -1.055 175.290 176.300 0.075 0.000 1.052 186 R CA -0.143 55.976 56.100 0.031 0.000 0.988 186 R CB 0.633 30.941 30.300 0.014 0.000 1.025 186 R HN 0.439 nan 8.270 nan 0.000 0.469 187 I N 5.881 126.503 120.570 0.087 0.000 2.404 187 I HA 0.252 4.423 4.170 0.001 0.000 0.293 187 I C -0.143 176.035 176.117 0.103 0.000 0.992 187 I CA -0.840 60.522 61.300 0.103 0.000 1.149 187 I CB 1.578 39.641 38.000 0.104 0.000 1.315 187 I HN 0.614 nan 8.210 nan 0.000 0.446 188 L N 5.594 126.889 121.223 0.120 0.000 2.410 188 L HA 0.292 4.633 4.340 0.001 0.000 0.273 188 L C 0.885 177.827 176.870 0.120 0.000 1.152 188 L CA -0.215 54.701 54.840 0.126 0.000 0.855 188 L CB 0.230 42.384 42.059 0.158 0.000 1.129 188 L HN 0.517 nan 8.230 nan 0.000 0.463 189 R N 3.026 123.593 120.500 0.112 0.000 2.340 189 R HA 0.450 4.791 4.340 0.001 0.000 0.300 189 R C -0.110 176.279 176.300 0.147 0.000 1.069 189 R CA -0.516 55.662 56.100 0.130 0.000 0.984 189 R CB 0.964 31.317 30.300 0.088 0.000 1.003 189 R HN 0.751 nan 8.270 nan 0.000 0.459 190 A N 3.512 126.452 122.820 0.201 0.000 2.520 190 A HA 0.184 4.505 4.320 0.001 0.000 0.235 190 A C 1.223 178.904 177.584 0.161 0.000 1.065 190 A CA 0.610 52.753 52.037 0.177 0.000 0.764 190 A CB 0.297 19.406 19.000 0.181 0.000 1.002 190 A HN 1.019 nan 8.150 nan 0.000 0.502 191 A N 1.956 124.837 122.820 0.102 0.000 2.015 191 A HA -0.129 4.192 4.320 0.001 0.000 0.219 191 A C 1.460 179.100 177.584 0.092 0.000 1.163 191 A CA 1.661 53.746 52.037 0.080 0.000 0.646 191 A CB -0.580 18.449 19.000 0.047 0.000 0.806 191 A HN 1.016 nan 8.150 nan 0.000 0.448 192 N N -0.306 118.460 118.700 0.111 0.000 2.314 192 N HA 0.057 4.798 4.740 0.001 0.000 0.200 192 N C 0.349 176.054 175.510 0.325 0.000 1.135 192 N CA 0.580 53.714 53.050 0.140 0.000 0.835 192 N CB -0.575 37.941 38.487 0.049 0.000 0.989 192 N HN 0.183 nan 8.380 nan 0.000 0.478 193 S N 0.280 116.209 115.700 0.382 0.000 2.572 193 S HA 0.083 4.553 4.470 0.001 0.000 0.279 193 S C 1.325 176.023 174.600 0.164 0.000 1.341 193 S CA 0.053 58.439 58.200 0.310 0.000 1.043 193 S CB 0.439 63.793 63.200 0.257 0.000 0.887 193 S HN 0.487 nan 8.310 nan 0.000 0.516 194 T N 2.037 116.657 114.554 0.109 0.000 3.129 194 T HA 0.072 4.422 4.350 0.001 0.000 0.251 194 T C 0.392 175.230 174.700 0.230 0.000 1.117 194 T CA 0.102 62.291 62.100 0.148 0.000 1.034 194 T CB -0.286 68.697 68.868 0.191 0.000 0.968 194 T HN 0.602 nan 8.240 nan 0.000 0.526 195 Y N 3.306 123.628 120.300 0.037 0.000 2.627 195 Y HA 0.473 5.023 4.550 0.001 0.000 0.347 195 Y C -0.243 175.690 175.900 0.054 0.000 1.099 195 Y CA -2.013 56.108 58.100 0.033 0.000 1.408 195 Y CB -0.312 38.130 38.460 -0.029 0.000 1.247 195 Y HN -0.002 nan 8.280 nan 0.000 0.506 196 K N 5.937 126.473 120.400 0.225 0.000 2.340 196 K HA 0.541 4.862 4.320 0.001 0.000 0.244 196 K C -2.288 174.347 176.600 0.059 0.000 0.973 196 K CA -1.715 54.615 56.287 0.071 0.000 0.828 196 K CB 1.093 33.647 32.500 0.090 0.000 1.226 196 K HN 0.468 nan 8.250 nan 0.000 0.437 197 P HA 0.281 nan 4.420 nan 0.000 0.274 197 P C -0.238 177.017 177.300 -0.075 0.000 1.246 197 P CA -0.531 62.561 63.100 -0.015 0.000 0.795 197 P CB 0.617 32.316 31.700 -0.001 0.000 1.006 198 L N 2.145 123.345 121.223 -0.039 0.000 2.456 198 L HA 0.198 4.538 4.340 0.001 0.000 0.272 198 L C -1.401 175.437 176.870 -0.053 0.000 1.189 198 L CA -1.561 53.252 54.840 -0.045 0.000 0.846 198 L CB -0.225 41.837 42.059 0.006 0.000 1.111 198 L HN 0.379 nan 8.230 nan 0.000 0.475 199 P HA 0.092 nan 4.420 nan 0.000 0.276 199 P C -1.279 176.008 177.300 -0.021 0.000 1.252 199 P CA -0.655 62.420 63.100 -0.042 0.000 0.802 199 P CB 0.734 32.415 31.700 -0.031 0.000 1.035 200 Q N 0.223 120.002 119.800 -0.036 0.000 2.490 200 Q HA 0.388 4.729 4.340 0.001 0.000 0.226 200 Q C -0.010 175.951 176.000 -0.066 0.000 1.132 200 Q CA -0.288 55.483 55.803 -0.053 0.000 0.928 200 Q CB 0.461 29.147 28.738 -0.088 0.000 1.299 200 Q HN 0.478 nan 8.270 nan 0.000 0.528 201 A N 0.889 123.684 122.820 -0.042 0.000 2.524 201 A HA 0.420 4.741 4.320 0.001 0.000 0.250 201 A C 1.275 178.773 177.584 -0.144 0.000 1.078 201 A CA 0.916 52.916 52.037 -0.061 0.000 0.761 201 A CB -0.106 18.865 19.000 -0.047 0.000 1.012 201 A HN 0.936 nan 8.150 nan 0.000 0.500 202 G N 0.774 109.497 108.800 -0.128 0.000 2.176 202 G HA2 0.040 4.001 3.960 0.001 0.000 0.232 202 G HA3 0.040 4.001 3.960 0.001 0.000 0.232 202 G C 1.018 175.819 174.900 -0.165 0.000 0.986 202 G CA 0.768 45.770 45.100 -0.163 0.000 0.643 202 G HN 2.003 nan 8.290 nan 0.000 0.522 203 A N -0.695 121.983 122.820 -0.236 0.000 2.172 203 A HA 0.490 4.811 4.320 0.001 0.000 0.216 203 A C 1.426 178.590 177.584 -0.701 0.000 1.154 203 A CA 1.713 53.471 52.037 -0.465 0.000 0.701 203 A CB -0.370 18.271 19.000 -0.599 0.000 0.789 203 A HN 0.775 nan 8.150 nan 0.000 0.465 204 F N -1.539 118.385 119.950 -0.043 0.000 2.683 204 F HA 0.404 4.932 4.527 0.002 0.000 0.306 204 F C 1.605 177.384 175.800 -0.035 0.000 1.102 204 F CA 0.079 58.059 58.000 -0.034 0.000 1.244 204 F CB 0.271 39.253 39.000 -0.029 0.000 1.029 204 F HN 0.256 nan 8.300 nan 0.000 0.545 205 G N 0.693 109.514 108.800 0.034 0.000 2.148 205 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 205 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 205 G C 0.359 175.285 174.900 0.043 0.000 0.981 205 G CA 0.436 45.550 45.100 0.023 0.000 0.670 205 G HN 0.404 nan 8.290 nan 0.000 0.528 206 E N 0.916 121.143 120.200 0.044 0.000 2.369 206 E HA 0.372 4.723 4.350 0.001 0.000 0.255 206 E C 0.051 176.601 176.600 -0.083 0.000 1.172 206 E CA -0.418 55.983 56.400 0.002 0.000 0.932 206 E CB 0.820 30.535 29.700 0.025 0.000 1.040 206 E HN 0.484 nan 8.360 nan 0.000 0.454 207 E N -0.005 120.098 120.200 -0.161 0.000 2.373 207 E HA 0.297 4.648 4.350 0.001 0.000 0.267 207 E C -0.760 175.734 176.600 -0.176 0.000 1.032 207 E CA -0.412 55.809 56.400 -0.298 0.000 0.889 207 E CB 1.459 30.948 29.700 -0.351 0.000 0.984 207 E HN 0.245 nan 8.360 nan 0.000 0.425 208 V N 4.448 124.254 119.914 -0.181 0.000 2.531 208 V HA 0.286 4.407 4.120 0.001 0.000 0.301 208 V C -0.066 176.108 176.094 0.133 0.000 1.034 208 V CA -0.735 61.508 62.300 -0.094 0.000 0.865 208 V CB 1.426 33.027 31.823 -0.371 0.000 0.995 208 V HN 0.577 nan 8.190 nan 0.000 0.424 209 I N 5.112 125.786 120.570 0.173 0.000 2.452 209 I HA 0.178 4.349 4.170 0.001 0.000 0.287 209 I C 0.557 176.847 176.117 0.288 0.000 1.079 209 I CA -0.338 61.086 61.300 0.206 0.000 1.387 209 I CB 1.340 39.419 38.000 0.132 0.000 1.404 209 I HN 0.596 nan 8.210 nan 0.000 0.522 210 V N 4.832 124.905 119.914 0.265 0.000 2.901 210 V HA 0.045 4.166 4.120 0.001 0.000 0.307 210 V C 0.924 177.012 176.094 -0.009 0.000 1.084 210 V CA -0.709 61.641 62.300 0.083 0.000 1.184 210 V CB 0.287 32.075 31.823 -0.059 0.000 0.941 210 V HN 1.009 nan 8.190 nan 0.000 0.493 211 N N 1.804 120.461 118.700 -0.072 0.000 2.710 211 N HA -0.200 4.540 4.740 0.001 0.000 0.249 211 N C 0.923 176.297 175.510 -0.227 0.000 1.059 211 N CA 1.339 54.329 53.050 -0.100 0.000 0.720 211 N CB -1.668 36.765 38.487 -0.089 0.000 0.983 211 N HN 1.287 nan 8.380 nan 0.000 0.544 212 S N -0.935 114.714 115.700 -0.086 0.000 2.634 212 S HA 0.014 4.485 4.470 0.001 0.000 0.221 212 S C 1.383 175.951 174.600 -0.053 0.000 0.952 212 S CA -0.096 58.046 58.200 -0.096 0.000 0.930 212 S CB 0.325 63.537 63.200 0.020 0.000 0.780 212 S HN 0.443 nan 8.310 nan 0.000 0.498 213 E N 1.187 121.373 120.200 -0.022 0.000 2.427 213 E HA -0.026 4.325 4.350 0.001 0.000 0.196 213 E C 0.338 177.022 176.600 0.140 0.000 1.028 213 E CA 0.193 56.650 56.400 0.095 0.000 0.864 213 E CB -0.472 29.319 29.700 0.152 0.000 0.813 213 E HN 0.861 nan 8.360 nan 0.000 0.514 214 Y N 0.000 120.322 120.300 0.037 0.000 2.660 214 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 214 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 214 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758