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 2uyq_1_A DATA FIRST_RESID 14 DATA SEQUENCE VGTTAVMVAA ARAAETDRPD ALIRDPYAKL LVTNTGAGAL WEAMXXXXXX DATA SEQUENCE XXXXXXDAEA AAMVEHMRSY QAVRTNFFDT YFNNAVIDGI RQFVILASGL DATA SEQUENCE DSRAYRLDWP TGTTVYEIDQ PKVLAYKSTT LAEHGVTPTA DRREVPIDLR DATA SEQUENCE QDWPPALRSA GFDPSARTAW LAEGLLMYLP ATAQDGLFTE IGGLSAVGSR DATA SEQUENCE IAVETSPLHG DEWREQMQLR FRRVSDAXXX XXXXXXXXLI YHDENRAVVA DATA SEQUENCE DWLNRHGWRA TAQSAPDEMR RVGRWGDGVP MADDKDAFAE FVTAHRL 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.006 176.094 -0.146 0.000 1.182 14 V CA 0.000 62.179 62.300 -0.202 0.000 1.235 14 V CB 0.000 31.607 31.823 -0.360 0.000 1.184 15 G N 1.876 110.609 108.800 -0.112 0.000 2.667 15 G HA2 0.412 4.376 3.960 0.007 0.000 0.250 15 G HA3 0.412 4.376 3.960 0.007 0.000 0.250 15 G C 0.997 175.851 174.900 -0.077 0.000 1.212 15 G CA 0.620 45.661 45.100 -0.099 0.000 0.874 15 G HN 0.809 nan 8.290 nan 0.000 0.561 16 T N 0.455 114.984 114.554 -0.042 0.000 2.777 16 T HA -0.122 4.233 4.350 0.007 0.000 0.266 16 T C 2.687 177.384 174.700 -0.004 0.000 1.040 16 T CA 1.900 64.024 62.100 0.041 0.000 1.141 16 T CB -0.350 68.572 68.868 0.091 0.000 0.868 16 T HN 0.491 nan 8.240 nan 0.000 0.444 17 T N 2.197 116.696 114.554 -0.093 0.000 2.708 17 T HA -0.008 4.346 4.350 0.007 0.000 0.266 17 T C 2.469 177.081 174.700 -0.146 0.000 1.037 17 T CA 1.123 63.137 62.100 -0.144 0.000 1.146 17 T CB -0.607 68.108 68.868 -0.256 0.000 0.865 17 T HN 0.430 nan 8.240 nan 0.000 0.435 18 A N 1.062 123.804 122.820 -0.130 0.000 1.908 18 A HA -0.078 4.246 4.320 0.007 0.000 0.218 18 A C 2.592 180.129 177.584 -0.079 0.000 1.181 18 A CA 1.501 53.485 52.037 -0.089 0.000 0.627 18 A CB -1.059 17.897 19.000 -0.073 0.000 0.818 18 A HN 0.365 nan 8.150 nan 0.000 0.445 19 V N -0.773 119.094 119.914 -0.078 0.000 2.307 19 V HA -0.313 3.812 4.120 0.007 0.000 0.245 19 V C 3.305 179.288 176.094 -0.186 0.000 1.045 19 V CA 2.709 64.979 62.300 -0.050 0.000 1.024 19 V CB -1.230 30.618 31.823 0.041 0.000 0.651 19 V HN 0.719 nan 8.190 nan 0.000 0.449 20 M N 0.516 119.865 119.600 -0.417 0.000 2.086 20 M HA -0.111 4.373 4.480 0.007 0.000 0.261 20 M C 2.474 178.458 176.300 -0.525 0.000 1.067 20 M CA 2.741 57.445 55.300 -0.993 0.000 1.116 20 M CB -1.854 29.980 32.600 -1.278 0.000 1.348 20 M HN 0.497 nan 8.290 nan 0.000 0.407 21 V N -1.528 118.215 119.914 -0.284 0.000 2.453 21 V HA 0.090 4.214 4.120 0.007 0.000 0.247 21 V C 2.557 178.601 176.094 -0.084 0.000 1.048 21 V CA 1.746 63.966 62.300 -0.134 0.000 1.049 21 V CB -1.951 29.847 31.823 -0.042 0.000 0.672 21 V HN 0.800 nan 8.190 nan 0.000 0.457 22 A N 0.819 123.595 122.820 -0.072 0.000 1.930 22 A HA 0.135 4.459 4.320 0.007 0.000 0.217 22 A C 2.489 180.060 177.584 -0.022 0.000 1.175 22 A CA 2.128 54.152 52.037 -0.022 0.000 0.627 22 A CB -1.025 17.979 19.000 0.008 0.000 0.815 22 A HN 0.944 nan 8.150 nan 0.000 0.443 23 A N -0.077 122.713 122.820 -0.049 0.000 1.933 23 A HA 0.172 4.497 4.320 0.007 0.000 0.218 23 A C 2.472 180.054 177.584 -0.003 0.000 1.175 23 A CA 1.958 53.996 52.037 0.002 0.000 0.628 23 A CB -0.927 18.108 19.000 0.058 0.000 0.814 23 A HN 1.012 nan 8.150 nan 0.000 0.444 24 A N -0.147 122.641 122.820 -0.053 0.000 1.902 24 A HA -0.175 4.149 4.320 0.007 0.000 0.217 24 A C 2.254 179.835 177.584 -0.005 0.000 1.181 24 A CA 1.542 53.565 52.037 -0.023 0.000 0.623 24 A CB -0.471 18.505 19.000 -0.040 0.000 0.818 24 A HN 0.543 nan 8.150 nan 0.000 0.443 25 R N -0.679 119.815 120.500 -0.009 0.000 2.096 25 R HA -0.079 4.265 4.340 0.007 0.000 0.235 25 R C 2.479 178.778 176.300 -0.002 0.000 1.127 25 R CA 1.165 57.264 56.100 -0.002 0.000 0.968 25 R CB -0.439 29.865 30.300 0.006 0.000 0.861 25 R HN 0.526 nan 8.270 nan 0.000 0.440 26 A N 1.178 123.999 122.820 0.002 0.000 1.902 26 A HA -0.094 4.230 4.320 0.007 0.000 0.217 26 A C 2.354 179.941 177.584 0.005 0.000 1.181 26 A CA 1.621 53.659 52.037 0.001 0.000 0.623 26 A CB -0.552 18.454 19.000 0.011 0.000 0.818 26 A HN 0.392 nan 8.150 nan 0.000 0.443 27 A N -0.290 122.540 122.820 0.017 0.000 1.933 27 A HA -0.139 4.185 4.320 0.007 0.000 0.218 27 A C 1.967 179.557 177.584 0.011 0.000 1.175 27 A CA 2.106 54.157 52.037 0.022 0.000 0.628 27 A CB -0.449 18.574 19.000 0.038 0.000 0.814 27 A HN 0.567 nan 8.150 nan 0.000 0.444 28 E N -0.240 119.963 120.200 0.006 0.000 2.047 28 E HA -0.119 4.236 4.350 0.007 0.000 0.191 28 E C 1.966 178.561 176.600 -0.008 0.000 0.987 28 E CA 1.998 58.398 56.400 -0.001 0.000 0.799 28 E CB -0.582 29.116 29.700 -0.004 0.000 0.752 28 E HN 0.483 nan 8.360 nan 0.000 0.449 29 T N 0.888 115.434 114.554 -0.013 0.000 2.803 29 T HA -0.137 4.218 4.350 0.007 0.000 0.269 29 T C 0.970 175.656 174.700 -0.023 0.000 1.052 29 T CA 1.434 63.519 62.100 -0.025 0.000 1.136 29 T CB -0.380 68.465 68.868 -0.038 0.000 0.864 29 T HN 0.192 nan 8.240 nan 0.000 0.467 30 D N 0.725 121.117 120.400 -0.014 0.000 2.310 30 D HA 0.030 4.674 4.640 0.007 0.000 0.212 30 D C 1.013 177.308 176.300 -0.007 0.000 0.965 30 D CA 0.541 54.535 54.000 -0.010 0.000 0.879 30 D CB -0.004 40.795 40.800 -0.001 0.000 0.921 30 D HN 0.392 nan 8.370 nan 0.000 0.510 31 R N 0.825 121.322 120.500 -0.005 0.000 2.441 31 R HA 0.166 4.510 4.340 0.007 0.000 0.284 31 R C -1.390 174.906 176.300 -0.007 0.000 1.070 31 R CA -1.255 54.843 56.100 -0.003 0.000 1.047 31 R CB 0.601 30.901 30.300 -0.000 0.000 1.016 31 R HN -0.040 nan 8.270 nan 0.000 0.477 32 P HA -0.163 nan 4.420 nan 0.000 0.220 32 P C 0.149 177.446 177.300 -0.006 0.000 1.148 32 P CA 1.316 64.412 63.100 -0.006 0.000 0.803 32 P CB 0.100 31.798 31.700 -0.004 0.000 0.782 33 D N -0.711 119.686 120.400 -0.004 0.000 2.460 33 D HA 0.205 4.850 4.640 0.007 0.000 0.229 33 D C 0.285 176.582 176.300 -0.005 0.000 1.170 33 D CA -0.764 53.234 54.000 -0.003 0.000 0.827 33 D CB -0.834 39.966 40.800 0.000 0.000 0.973 33 D HN 0.018 nan 8.370 nan 0.000 0.496 34 A N 0.537 123.352 122.820 -0.008 0.000 2.567 34 A HA 0.132 4.457 4.320 0.007 0.000 0.240 34 A C 1.094 178.671 177.584 -0.011 0.000 1.053 34 A CA -0.378 51.653 52.037 -0.010 0.000 0.755 34 A CB 0.168 19.159 19.000 -0.016 0.000 0.978 34 A HN 0.356 nan 8.150 nan 0.000 0.507 35 L N 3.000 124.217 121.223 -0.010 0.000 2.179 35 L HA 0.227 4.572 4.340 0.007 0.000 0.208 35 L C 0.443 177.303 176.870 -0.016 0.000 1.096 35 L CA 1.608 56.442 54.840 -0.011 0.000 0.779 35 L CB -0.464 41.589 42.059 -0.009 0.000 0.922 35 L HN 0.786 nan 8.230 nan 0.000 0.443 36 I N -3.193 117.367 120.570 -0.018 0.000 2.969 36 I HA 0.545 4.719 4.170 0.007 0.000 0.307 36 I C -0.806 175.298 176.117 -0.022 0.000 1.149 36 I CA -0.959 60.330 61.300 -0.019 0.000 1.008 36 I CB 2.025 40.016 38.000 -0.015 0.000 1.232 36 I HN -0.181 nan 8.210 nan 0.000 0.435 37 R N 1.932 122.416 120.500 -0.027 0.000 2.473 37 R HA 0.412 4.756 4.340 0.007 0.000 0.303 37 R C -1.581 174.690 176.300 -0.048 0.000 1.002 37 R CA -0.634 55.441 56.100 -0.042 0.000 0.884 37 R CB 1.390 31.659 30.300 -0.052 0.000 1.173 37 R HN 0.723 nan 8.270 nan 0.000 0.464 38 D N 4.548 124.917 120.400 -0.052 0.000 2.464 38 D HA 0.244 4.888 4.640 0.007 0.000 0.243 38 D C -1.795 174.418 176.300 -0.144 0.000 1.104 38 D CA -2.408 51.565 54.000 -0.045 0.000 0.883 38 D CB 1.750 42.560 40.800 0.017 0.000 1.050 38 D HN 0.159 nan 8.370 nan 0.000 0.524 39 P HA -0.045 nan 4.420 nan 0.000 0.225 39 P C 0.353 177.321 177.300 -0.553 0.000 1.148 39 P CA 0.911 63.707 63.100 -0.507 0.000 0.779 39 P CB -0.002 31.236 31.700 -0.770 0.000 0.780 40 Y N -1.892 118.369 120.300 -0.066 0.000 2.444 40 Y HA 0.405 4.959 4.550 0.007 0.000 0.249 40 Y C 2.360 178.196 175.900 -0.107 0.000 1.134 40 Y CA 0.016 58.044 58.100 -0.119 0.000 1.261 40 Y CB -0.517 37.844 38.460 -0.166 0.000 1.143 40 Y HN -0.118 nan 8.280 nan 0.000 0.523 41 A N 1.018 123.857 122.820 0.032 0.000 1.898 41 A HA -0.201 4.124 4.320 0.007 0.000 0.216 41 A C 2.180 179.769 177.584 0.009 0.000 1.181 41 A CA 1.783 53.836 52.037 0.026 0.000 0.620 41 A CB -0.422 18.589 19.000 0.018 0.000 0.819 41 A HN 0.367 nan 8.150 nan 0.000 0.442 42 K N -0.536 119.854 120.400 -0.017 0.000 2.063 42 K HA -0.115 4.209 4.320 0.007 0.000 0.208 42 K C 1.951 178.533 176.600 -0.030 0.000 1.048 42 K CA 1.470 57.748 56.287 -0.014 0.000 0.928 42 K CB -0.318 32.165 32.500 -0.028 0.000 0.713 42 K HN 0.413 nan 8.250 nan 0.000 0.442 43 L N 1.058 122.221 121.223 -0.099 0.000 2.012 43 L HA -0.207 4.137 4.340 0.007 0.000 0.210 43 L C 2.164 178.978 176.870 -0.094 0.000 1.073 43 L CA 1.345 56.048 54.840 -0.229 0.000 0.748 43 L CB -0.122 41.737 42.059 -0.333 0.000 0.891 43 L HN 0.257 nan 8.230 nan 0.000 0.431 44 L N -1.243 119.965 121.223 -0.024 0.000 2.291 44 L HA -0.108 4.236 4.340 0.007 0.000 0.214 44 L C 2.057 179.037 176.870 0.184 0.000 1.120 44 L CA 0.802 55.687 54.840 0.075 0.000 0.799 44 L CB -0.213 41.888 42.059 0.070 0.000 0.925 44 L HN 0.324 nan 8.230 nan 0.000 0.446 45 V N -7.021 112.962 119.914 0.115 0.000 3.644 45 V HA 0.064 4.189 4.120 0.007 0.000 0.267 45 V C 1.997 178.163 176.094 0.120 0.000 1.277 45 V CA 0.563 62.938 62.300 0.124 0.000 1.096 45 V CB 0.042 31.925 31.823 0.101 0.000 0.828 45 V HN 0.152 nan 8.190 nan 0.000 0.446 46 T N 1.597 116.211 114.554 0.100 0.000 2.777 46 T HA -0.068 4.287 4.350 0.007 0.000 0.266 46 T C 1.549 176.328 174.700 0.131 0.000 1.040 46 T CA 1.965 64.125 62.100 0.099 0.000 1.141 46 T CB -0.436 68.481 68.868 0.081 0.000 0.868 46 T HN 0.568 nan 8.240 nan 0.000 0.444 47 N N 0.594 119.402 118.700 0.180 0.000 2.370 47 N HA 0.060 4.804 4.740 0.007 0.000 0.198 47 N C 1.294 176.995 175.510 0.318 0.000 1.156 47 N CA 0.301 53.489 53.050 0.229 0.000 0.839 47 N CB 0.435 39.045 38.487 0.206 0.000 0.989 47 N HN 0.275 nan 8.380 nan 0.000 0.468 48 T N -1.523 113.161 114.554 0.216 0.000 3.056 48 T HA 0.248 4.602 4.350 0.007 0.000 0.243 48 T C 1.306 176.035 174.700 0.047 0.000 0.995 48 T CA 1.234 63.377 62.100 0.071 0.000 1.091 48 T CB 0.200 69.024 68.868 -0.073 0.000 0.990 48 T HN 0.368 nan 8.240 nan 0.000 0.464 49 G N 0.430 109.269 108.800 0.065 0.000 2.279 49 G HA2 -0.207 3.758 3.960 0.007 0.000 0.223 49 G HA3 -0.207 3.758 3.960 0.007 0.000 0.223 49 G C 1.263 176.185 174.900 0.037 0.000 1.015 49 G CA 0.361 45.488 45.100 0.045 0.000 0.621 49 G HN 0.883 nan 8.290 nan 0.000 0.506 50 A N 0.739 123.589 122.820 0.049 0.000 2.168 50 A HA 0.504 4.828 4.320 0.007 0.000 0.215 50 A C 2.387 180.071 177.584 0.167 0.000 1.152 50 A CA 2.100 54.179 52.037 0.071 0.000 0.716 50 A CB -0.470 18.590 19.000 0.099 0.000 0.794 50 A HN 1.583 nan 8.150 nan 0.000 0.465 51 G N -1.456 107.456 108.800 0.187 0.000 3.042 51 G HA2 0.298 4.262 3.960 0.007 0.000 0.212 51 G HA3 0.298 4.262 3.960 0.007 0.000 0.212 51 G C 1.332 176.331 174.900 0.165 0.000 1.166 51 G CA 0.838 46.096 45.100 0.264 0.000 0.767 51 G HN 0.584 nan 8.290 nan 0.000 0.546 52 A N 0.516 123.384 122.820 0.079 0.000 1.930 52 A HA 0.314 4.639 4.320 0.007 0.000 0.217 52 A C 2.723 180.307 177.584 0.000 0.000 1.175 52 A CA 1.903 53.963 52.037 0.040 0.000 0.627 52 A CB -0.648 18.362 19.000 0.017 0.000 0.815 52 A HN 0.879 nan 8.150 nan 0.000 0.443 53 L N -2.305 118.871 121.223 -0.079 0.000 2.027 53 L HA -0.069 4.276 4.340 0.007 0.000 0.206 53 L C 2.508 179.265 176.870 -0.188 0.000 1.074 53 L CA 2.153 56.870 54.840 -0.205 0.000 0.745 53 L CB -2.236 39.590 42.059 -0.388 0.000 0.898 53 L HN 0.766 nan 8.230 nan 0.000 0.433 54 W N 0.132 121.438 121.300 0.011 0.000 2.388 54 W HA 0.099 4.762 4.660 0.006 0.000 0.294 54 W C 2.826 179.355 176.519 0.017 0.000 1.212 54 W CA 1.661 59.015 57.345 0.016 0.000 1.271 54 W CB -0.316 29.155 29.460 0.019 0.000 1.126 54 W HN 0.516 nan 8.180 nan 0.000 0.535 55 E N 0.782 121.114 120.200 0.220 0.000 2.077 55 E HA -0.153 4.202 4.350 0.007 0.000 0.193 55 E C 1.914 178.569 176.600 0.092 0.000 0.989 55 E CA 1.891 58.371 56.400 0.133 0.000 0.800 55 E CB -1.080 28.676 29.700 0.093 0.000 0.746 55 E HN 0.317 nan 8.360 nan 0.000 0.452 56 A N 0.246 123.101 122.820 0.059 0.000 1.873 56 A HA 0.353 4.677 4.320 0.007 0.000 0.215 56 A C 2.288 179.896 177.584 0.040 0.000 1.186 56 A CA 2.660 54.714 52.037 0.028 0.000 0.616 56 A CB -0.873 18.121 19.000 -0.010 0.000 0.823 56 A HN 0.988 nan 8.150 nan 0.000 0.442 71 A N 0.068 122.883 122.820 -0.008 0.000 1.884 71 A HA -0.261 4.063 4.320 0.007 0.000 0.219 71 A C 1.783 179.358 177.584 -0.016 0.000 1.197 71 A CA 2.430 54.461 52.037 -0.012 0.000 0.637 71 A CB -1.050 17.942 19.000 -0.013 0.000 0.827 71 A HN 0.587 nan 8.150 nan 0.000 0.450 72 E N -0.688 119.502 120.200 -0.017 0.000 2.107 72 E HA -0.040 4.315 4.350 0.007 0.000 0.191 72 E C 2.379 178.969 176.600 -0.016 0.000 0.982 72 E CA 0.767 57.153 56.400 -0.023 0.000 0.809 72 E CB -0.268 29.418 29.700 -0.023 0.000 0.756 72 E HN 0.631 nan 8.360 nan 0.000 0.459 73 A N 1.717 124.533 122.820 -0.008 0.000 1.877 73 A HA -0.114 4.211 4.320 0.007 0.000 0.216 73 A C 2.424 180.015 177.584 0.011 0.000 1.186 73 A CA 1.730 53.769 52.037 0.003 0.000 0.620 73 A CB -0.658 18.343 19.000 0.002 0.000 0.822 73 A HN 0.284 nan 8.150 nan 0.000 0.443 74 A N -0.171 122.652 122.820 0.006 0.000 1.902 74 A HA 0.146 4.470 4.320 0.007 0.000 0.217 74 A C 2.497 180.088 177.584 0.012 0.000 1.181 74 A CA 2.153 54.197 52.037 0.012 0.000 0.623 74 A CB -1.016 17.987 19.000 0.005 0.000 0.818 74 A HN 1.092 nan 8.150 nan 0.000 0.443 75 A N -1.069 121.749 122.820 -0.004 0.000 1.933 75 A HA 0.079 4.403 4.320 0.007 0.000 0.218 75 A C 2.578 180.170 177.584 0.013 0.000 1.175 75 A CA 3.114 55.142 52.037 -0.015 0.000 0.628 75 A CB -0.875 18.094 19.000 -0.052 0.000 0.814 75 A HN 1.078 nan 8.150 nan 0.000 0.444 76 M N -0.852 118.758 119.600 0.016 0.000 2.117 76 M HA -0.008 4.476 4.480 0.007 0.000 0.262 76 M C 2.381 178.745 176.300 0.107 0.000 1.065 76 M CA 2.271 57.599 55.300 0.047 0.000 1.114 76 M CB -1.954 30.661 32.600 0.024 0.000 1.361 76 M HN 0.293 nan 8.290 nan 0.000 0.408 77 V N 0.517 120.484 119.914 0.089 0.000 2.343 77 V HA -0.310 3.814 4.120 0.007 0.000 0.247 77 V C 2.366 178.517 176.094 0.096 0.000 1.051 77 V CA 2.348 64.712 62.300 0.106 0.000 1.036 77 V CB -1.102 30.774 31.823 0.089 0.000 0.654 77 V HN 0.875 nan 8.190 nan 0.000 0.451 78 E N -0.029 120.214 120.200 0.072 0.000 2.106 78 E HA -0.298 4.056 4.350 0.007 0.000 0.192 78 E C 2.193 178.830 176.600 0.061 0.000 0.984 78 E CA 1.573 58.004 56.400 0.051 0.000 0.806 78 E CB -0.201 29.513 29.700 0.024 0.000 0.750 78 E HN 0.817 nan 8.360 nan 0.000 0.458 79 H N 0.320 119.387 119.070 -0.005 0.000 2.353 79 H HA -0.122 4.438 4.556 0.007 0.000 0.300 79 H C 2.245 177.628 175.328 0.091 0.000 1.090 79 H CA 2.209 58.260 56.048 0.006 0.000 1.327 79 H CB -0.142 29.596 29.762 -0.040 0.000 1.383 79 H HN 0.201 nan 8.280 nan 0.000 0.508 80 M N 0.026 119.743 119.600 0.195 0.000 2.080 80 M HA -0.234 4.250 4.480 0.007 0.000 0.260 80 M C 2.514 178.866 176.300 0.086 0.000 1.068 80 M CA 2.063 57.456 55.300 0.155 0.000 1.109 80 M CB -0.150 32.527 32.600 0.127 0.000 1.342 80 M HN 0.322 nan 8.290 nan 0.000 0.405 81 R N -0.495 120.039 120.500 0.057 0.000 2.066 81 R HA -0.100 4.244 4.340 0.007 0.000 0.232 81 R C 2.064 178.369 176.300 0.009 0.000 1.131 81 R CA 2.108 58.227 56.100 0.032 0.000 0.955 81 R CB -0.233 30.087 30.300 0.032 0.000 0.851 81 R HN 0.417 nan 8.270 nan 0.000 0.432 82 S N -0.088 115.602 115.700 -0.016 0.000 2.368 82 S HA -0.170 4.305 4.470 0.007 0.000 0.224 82 S C 1.498 176.068 174.600 -0.050 0.000 1.029 82 S CA 1.183 59.361 58.200 -0.037 0.000 0.988 82 S CB -0.497 62.675 63.200 -0.048 0.000 0.838 82 S HN 0.442 nan 8.310 nan 0.000 0.462 83 Y N 2.586 122.744 120.300 -0.237 0.000 2.114 83 Y HA -0.233 4.321 4.550 0.007 0.000 0.282 83 Y C 2.483 178.383 175.900 0.001 0.000 1.165 83 Y CA 1.756 59.766 58.100 -0.150 0.000 1.148 83 Y CB -0.345 37.979 38.460 -0.227 0.000 0.972 83 Y HN 0.148 nan 8.280 nan 0.000 0.504 84 Q N 0.031 119.834 119.800 0.004 0.000 2.119 84 Q HA -0.126 4.219 4.340 0.007 0.000 0.201 84 Q C 2.588 178.535 176.000 -0.089 0.000 0.972 84 Q CA 1.356 57.133 55.803 -0.043 0.000 0.847 84 Q CB -0.961 27.798 28.738 0.035 0.000 0.903 84 Q HN 0.624 nan 8.270 nan 0.000 0.433 85 A N 0.410 123.194 122.820 -0.061 0.000 1.883 85 A HA -0.144 4.181 4.320 0.007 0.000 0.217 85 A C 2.447 179.985 177.584 -0.078 0.000 1.186 85 A CA 1.770 53.776 52.037 -0.052 0.000 0.624 85 A CB -0.722 18.261 19.000 -0.028 0.000 0.822 85 A HN 0.214 nan 8.150 nan 0.000 0.444 86 V N 0.177 120.029 119.914 -0.103 0.000 2.358 86 V HA -0.222 3.902 4.120 0.007 0.000 0.246 86 V C 2.675 178.657 176.094 -0.185 0.000 1.047 86 V CA 2.191 64.438 62.300 -0.089 0.000 1.035 86 V CB -0.823 30.976 31.823 -0.041 0.000 0.658 86 V HN 0.740 nan 8.190 nan 0.000 0.452 87 R N 0.049 120.339 120.500 -0.350 0.000 2.081 87 R HA -0.166 4.178 4.340 0.007 0.000 0.235 87 R C 2.251 178.347 176.300 -0.341 0.000 1.131 87 R CA 2.163 57.914 56.100 -0.582 0.000 0.960 87 R CB -0.614 29.368 30.300 -0.530 0.000 0.856 87 R HN 0.479 nan 8.270 nan 0.000 0.436 88 T N 1.085 115.560 114.554 -0.132 0.000 2.708 88 T HA -0.173 4.182 4.350 0.007 0.000 0.266 88 T C 1.596 176.277 174.700 -0.032 0.000 1.037 88 T CA 1.571 63.663 62.100 -0.015 0.000 1.146 88 T CB -0.490 68.376 68.868 -0.004 0.000 0.865 88 T HN 0.466 nan 8.240 nan 0.000 0.435 89 N N -0.010 118.652 118.700 -0.063 0.000 2.120 89 N HA -0.128 4.616 4.740 0.007 0.000 0.188 89 N C 1.874 177.338 175.510 -0.078 0.000 1.024 89 N CA 1.090 54.111 53.050 -0.050 0.000 0.852 89 N CB -0.226 38.242 38.487 -0.033 0.000 1.003 89 N HN 0.359 nan 8.380 nan 0.000 0.424 90 F N 0.770 120.519 119.950 -0.336 0.000 2.102 90 F HA -0.109 4.422 4.527 0.007 0.000 0.298 90 F C 1.764 177.323 175.800 -0.402 0.000 1.105 90 F CA 1.584 59.307 58.000 -0.462 0.000 1.239 90 F CB -0.469 38.010 39.000 -0.868 0.000 0.991 90 F HN -0.001 nan 8.300 nan 0.000 0.474 91 F N 0.280 120.214 119.950 -0.026 0.000 2.259 91 F HA -0.145 4.386 4.527 0.008 0.000 0.298 91 F C 2.160 177.903 175.800 -0.095 0.000 1.088 91 F CA 0.608 58.556 58.000 -0.087 0.000 1.358 91 F CB -0.503 38.404 39.000 -0.156 0.000 1.040 91 F HN -0.065 nan 8.300 nan 0.000 0.505 92 D N 0.050 120.495 120.400 0.076 0.000 2.092 92 D HA -0.155 4.489 4.640 0.007 0.000 0.193 92 D C 2.257 178.574 176.300 0.028 0.000 0.994 92 D CA 1.885 55.914 54.000 0.048 0.000 0.828 92 D CB -0.874 39.931 40.800 0.009 0.000 0.963 92 D HN 0.122 nan 8.370 nan 0.000 0.450 93 T N 0.087 114.613 114.554 -0.046 0.000 2.720 93 T HA -0.216 4.138 4.350 0.007 0.000 0.268 93 T C 1.749 176.439 174.700 -0.017 0.000 1.037 93 T CA 1.213 63.269 62.100 -0.074 0.000 1.144 93 T CB -0.568 68.206 68.868 -0.158 0.000 0.864 93 T HN 0.225 nan 8.240 nan 0.000 0.444 94 Y N 1.044 121.249 120.300 -0.158 0.000 2.081 94 Y HA -0.186 4.369 4.550 0.007 0.000 0.280 94 Y C 1.954 178.028 175.900 0.290 0.000 1.163 94 Y CA 1.180 59.277 58.100 -0.005 0.000 1.135 94 Y CB -0.776 37.673 38.460 -0.018 0.000 0.970 94 Y HN 0.302 nan 8.280 nan 0.000 0.498 95 F N 0.128 120.047 119.950 -0.051 0.000 2.146 95 F HA -0.263 4.268 4.527 0.007 0.000 0.298 95 F C 2.143 177.892 175.800 -0.085 0.000 1.096 95 F CA 0.655 58.629 58.000 -0.044 0.000 1.275 95 F CB -0.231 38.820 39.000 0.085 0.000 1.008 95 F HN 0.187 nan 8.300 nan 0.000 0.480 96 N N 0.657 119.398 118.700 0.068 0.000 2.120 96 N HA -0.171 4.574 4.740 0.007 0.000 0.188 96 N C 1.266 176.773 175.510 -0.005 0.000 1.024 96 N CA 1.029 54.047 53.050 -0.053 0.000 0.852 96 N CB -0.713 37.726 38.487 -0.081 0.000 1.003 96 N HN 0.242 nan 8.380 nan 0.000 0.424 97 N N 0.972 119.683 118.700 0.018 0.000 2.244 97 N HA -0.012 4.733 4.740 0.007 0.000 0.183 97 N C 1.594 177.141 175.510 0.061 0.000 1.016 97 N CA 0.865 53.935 53.050 0.034 0.000 0.866 97 N CB -0.308 38.204 38.487 0.042 0.000 0.980 97 N HN 0.226 nan 8.380 nan 0.000 0.430 98 A N 0.631 123.492 122.820 0.068 0.000 1.898 98 A HA -0.065 4.259 4.320 0.007 0.000 0.216 98 A C 2.463 180.167 177.584 0.199 0.000 1.181 98 A CA 1.154 53.259 52.037 0.112 0.000 0.620 98 A CB -0.769 18.291 19.000 0.099 0.000 0.819 98 A HN 0.083 nan 8.150 nan 0.000 0.442 99 V N 0.343 120.411 119.914 0.256 0.000 2.287 99 V HA -0.301 3.823 4.120 0.007 0.000 0.248 99 V C 2.427 178.583 176.094 0.105 0.000 1.053 99 V CA 2.181 64.607 62.300 0.210 0.000 1.027 99 V CB -0.701 31.159 31.823 0.062 0.000 0.646 99 V HN 0.587 nan 8.190 nan 0.000 0.447 100 I N 0.177 120.784 120.570 0.061 0.000 2.264 100 I HA -0.234 3.940 4.170 0.007 0.000 0.248 100 I C 1.851 177.995 176.117 0.046 0.000 1.111 100 I CA 1.532 62.855 61.300 0.038 0.000 1.382 100 I CB -0.426 37.587 38.000 0.021 0.000 1.060 100 I HN 0.320 nan 8.210 nan 0.000 0.418 101 D N 0.467 120.902 120.400 0.060 0.000 2.363 101 D HA 0.059 4.703 4.640 0.007 0.000 0.226 101 D C 1.590 177.919 176.300 0.048 0.000 1.020 101 D CA 1.033 55.065 54.000 0.054 0.000 0.892 101 D CB 0.374 41.215 40.800 0.068 0.000 0.900 101 D HN 0.486 nan 8.370 nan 0.000 0.531 102 G N 0.499 109.334 108.800 0.058 0.000 2.179 102 G HA2 -0.247 3.717 3.960 0.007 0.000 0.220 102 G HA3 -0.247 3.717 3.960 0.007 0.000 0.220 102 G C 0.339 175.262 174.900 0.039 0.000 0.990 102 G CA -0.369 44.759 45.100 0.047 0.000 0.646 102 G HN 0.330 nan 8.290 nan 0.000 0.517 103 I N 0.777 121.370 120.570 0.037 0.000 2.529 103 I HA 0.352 4.527 4.170 0.007 0.000 0.284 103 I C 1.332 177.451 176.117 0.002 0.000 1.082 103 I CA -0.300 60.954 61.300 -0.076 0.000 1.406 103 I CB 0.895 38.761 38.000 -0.222 0.000 1.405 103 I HN -0.040 nan 8.210 nan 0.000 0.548 104 R N 4.211 124.667 120.500 -0.074 0.000 2.549 104 R HA 0.203 4.548 4.340 0.007 0.000 0.344 104 R C -0.382 175.920 176.300 0.003 0.000 0.979 104 R CA -0.105 56.053 56.100 0.096 0.000 1.140 104 R CB 0.597 30.926 30.300 0.049 0.000 1.377 104 R HN 0.625 nan 8.270 nan 0.000 0.541 105 Q N 0.269 119.895 119.800 -0.291 0.000 2.310 105 Q HA 0.472 4.817 4.340 0.007 0.000 0.270 105 Q C -1.597 174.059 176.000 -0.573 0.000 1.025 105 Q CA -0.376 55.287 55.803 -0.234 0.000 0.772 105 Q CB 1.214 29.815 28.738 -0.229 0.000 1.253 105 Q HN -0.108 nan 8.270 nan 0.000 0.450 106 F N 2.041 121.885 119.950 -0.177 0.000 2.551 106 F HA 0.626 5.157 4.527 0.007 0.000 0.316 106 F C -0.649 175.105 175.800 -0.078 0.000 1.089 106 F CA -0.889 56.952 58.000 -0.266 0.000 0.915 106 F CB 2.190 40.803 39.000 -0.645 0.000 1.186 106 F HN 0.204 nan 8.300 nan 0.000 0.456 107 V N 4.432 124.417 119.914 0.120 0.000 2.525 107 V HA 0.413 4.537 4.120 0.007 0.000 0.299 107 V C -0.405 175.898 176.094 0.348 0.000 1.034 107 V CA -0.701 61.687 62.300 0.146 0.000 0.863 107 V CB 1.906 33.612 31.823 -0.196 0.000 0.999 107 V HN 0.551 nan 8.190 nan 0.000 0.423 108 I N 5.864 126.613 120.570 0.298 0.000 2.307 108 I HA 0.377 4.552 4.170 0.007 0.000 0.289 108 I C -0.334 175.861 176.117 0.129 0.000 1.021 108 I CA -0.258 61.204 61.300 0.270 0.000 1.224 108 I CB 1.105 39.263 38.000 0.263 0.000 1.376 108 I HN 0.370 nan 8.210 nan 0.000 0.470 109 L N 6.515 127.785 121.223 0.079 0.000 2.305 109 L HA 0.453 4.798 4.340 0.007 0.000 0.281 109 L C 1.032 177.854 176.870 -0.079 0.000 1.085 109 L CA -0.438 54.370 54.840 -0.053 0.000 0.813 109 L CB 1.183 43.168 42.059 -0.123 0.000 1.157 109 L HN 0.854 nan 8.230 nan 0.000 0.436 110 A N 2.146 124.903 122.820 -0.105 0.000 2.519 110 A HA -0.197 4.128 4.320 0.007 0.000 0.297 110 A C 1.529 179.093 177.584 -0.033 0.000 1.472 110 A CA 0.775 52.766 52.037 -0.077 0.000 0.739 110 A CB -1.648 17.299 19.000 -0.088 0.000 1.096 110 A HN 0.987 nan 8.150 nan 0.000 0.414 111 S N -0.166 115.533 115.700 -0.001 0.000 2.447 111 S HA 0.280 4.754 4.470 0.007 0.000 0.233 111 S C 2.463 177.086 174.600 0.038 0.000 1.006 111 S CA 1.325 59.547 58.200 0.037 0.000 0.957 111 S CB -0.691 62.552 63.200 0.072 0.000 0.773 111 S HN 2.674 nan 8.310 nan 0.000 0.507 112 G N 2.292 111.105 108.800 0.022 0.000 2.672 112 G HA2 -0.324 3.641 3.960 0.007 0.000 0.324 112 G HA3 -0.324 3.641 3.960 0.007 0.000 0.324 112 G C 0.401 175.336 174.900 0.058 0.000 1.286 112 G CA 0.640 45.754 45.100 0.023 0.000 1.004 112 G HN 0.681 nan 8.290 nan 0.000 0.548 113 L N 1.372 122.628 121.223 0.055 0.000 2.685 113 L HA 0.249 4.594 4.340 0.007 0.000 0.233 113 L C 0.711 177.622 176.870 0.070 0.000 1.173 113 L CA -0.224 54.660 54.840 0.073 0.000 0.961 113 L CB -0.039 42.067 42.059 0.079 0.000 1.217 113 L HN 0.469 nan 8.230 nan 0.000 0.478 114 D N 0.954 121.402 120.400 0.080 0.000 2.487 114 D HA -0.068 4.576 4.640 0.007 0.000 0.243 114 D C 1.095 177.488 176.300 0.155 0.000 1.154 114 D CA 0.278 54.343 54.000 0.109 0.000 0.876 114 D CB 1.189 42.054 40.800 0.109 0.000 1.161 114 D HN 0.174 nan 8.370 nan 0.000 0.478 115 S N 3.277 119.085 115.700 0.180 0.000 2.572 115 S HA 0.134 4.608 4.470 0.007 0.000 0.228 115 S C 1.501 176.326 174.600 0.376 0.000 0.963 115 S CA -0.460 57.888 58.200 0.246 0.000 0.939 115 S CB 0.129 63.452 63.200 0.204 0.000 0.804 115 S HN 0.454 nan 8.310 nan 0.000 0.480 116 R N 1.174 121.879 120.500 0.343 0.000 2.139 116 R HA -0.049 4.295 4.340 0.007 0.000 0.243 116 R C 2.421 179.053 176.300 0.553 0.000 1.145 116 R CA 1.485 57.836 56.100 0.418 0.000 0.976 116 R CB -0.665 29.926 30.300 0.485 0.000 0.866 116 R HN 0.607 nan 8.270 nan 0.000 0.449 117 A N -0.270 122.791 122.820 0.402 0.000 2.125 117 A HA -0.160 4.165 4.320 0.007 0.000 0.219 117 A C 1.250 178.873 177.584 0.065 0.000 1.156 117 A CA 1.177 53.288 52.037 0.124 0.000 0.671 117 A CB -0.266 18.613 19.000 -0.203 0.000 0.794 117 A HN 0.351 nan 8.150 nan 0.000 0.459 118 Y N -0.781 119.615 120.300 0.161 0.000 2.500 118 Y HA 0.085 4.639 4.550 0.007 0.000 0.284 118 Y C 2.478 178.506 175.900 0.213 0.000 1.118 118 Y CA 0.981 59.111 58.100 0.049 0.000 1.241 118 Y CB 0.021 38.275 38.460 -0.343 0.000 1.171 118 Y HN 0.417 nan 8.280 nan 0.000 0.540 119 R N -0.107 120.665 120.500 0.454 0.000 2.237 119 R HA 0.232 4.576 4.340 0.007 0.000 0.195 119 R C 0.152 176.515 176.300 0.105 0.000 0.956 119 R CA 0.137 56.455 56.100 0.364 0.000 1.029 119 R CB -0.318 30.205 30.300 0.373 0.000 0.972 119 R HN 0.115 nan 8.270 nan 0.000 0.493 120 L N 2.198 123.413 121.223 -0.013 0.000 2.453 120 L HA 0.201 4.546 4.340 0.007 0.000 0.261 120 L C -0.252 176.244 176.870 -0.622 0.000 1.179 120 L CA -0.561 54.032 54.840 -0.412 0.000 0.813 120 L CB 0.631 42.239 42.059 -0.751 0.000 1.110 120 L HN 0.108 nan 8.230 nan 0.000 0.466 121 D N 1.296 121.337 120.400 -0.598 0.000 2.317 121 D HA 0.193 4.837 4.640 0.007 0.000 0.252 121 D C -1.055 174.890 176.300 -0.592 0.000 1.174 121 D CA 0.187 53.931 54.000 -0.427 0.000 0.866 121 D CB 0.758 41.409 40.800 -0.247 0.000 1.127 121 D HN 0.245 nan 8.370 nan 0.000 0.467 122 W N 2.805 124.034 121.300 -0.118 0.000 2.532 122 W HA 0.313 4.977 4.660 0.007 0.000 0.321 122 W C -1.848 174.609 176.519 -0.103 0.000 1.037 122 W CA -1.771 55.477 57.345 -0.162 0.000 1.220 122 W CB 0.853 30.189 29.460 -0.208 0.000 1.361 122 W HN 0.176 nan 8.180 nan 0.000 0.468 123 P HA 0.097 nan 4.420 nan 0.000 0.272 123 P C 0.172 177.518 177.300 0.077 0.000 1.230 123 P CA -0.278 62.875 63.100 0.087 0.000 0.788 123 P CB 0.354 32.099 31.700 0.076 0.000 0.949 124 T N -1.974 112.604 114.554 0.041 0.000 2.946 124 T HA 0.339 4.693 4.350 0.007 0.000 0.311 124 T C 1.194 175.901 174.700 0.012 0.000 1.063 124 T CA 0.277 62.387 62.100 0.018 0.000 1.139 124 T CB -0.075 68.797 68.868 0.008 0.000 0.994 124 T HN 0.907 nan 8.240 nan 0.000 0.547 125 G N 2.016 110.810 108.800 -0.010 0.000 2.175 125 G HA2 -0.233 3.731 3.960 0.007 0.000 0.244 125 G HA3 -0.233 3.731 3.960 0.007 0.000 0.244 125 G C 0.205 175.093 174.900 -0.020 0.000 0.982 125 G CA 0.038 45.128 45.100 -0.016 0.000 0.641 125 G HN 1.078 nan 8.290 nan 0.000 0.527 126 T N 1.994 116.535 114.554 -0.022 0.000 2.869 126 T HA 0.554 4.909 4.350 0.007 0.000 0.295 126 T C 0.584 175.182 174.700 -0.170 0.000 0.987 126 T CA 0.748 62.825 62.100 -0.039 0.000 1.109 126 T CB 1.448 70.292 68.868 -0.041 0.000 0.932 126 T HN 0.860 nan 8.240 nan 0.000 0.518 127 T N -0.346 114.108 114.554 -0.166 0.000 2.829 127 T HA 0.675 5.030 4.350 0.007 0.000 0.280 127 T C -0.644 173.823 174.700 -0.389 0.000 0.999 127 T CA -0.810 61.098 62.100 -0.321 0.000 0.983 127 T CB 1.187 69.897 68.868 -0.264 0.000 0.968 127 T HN 0.282 nan 8.240 nan 0.000 0.446 128 V N 3.597 123.156 119.914 -0.591 0.000 2.409 128 V HA 0.363 4.487 4.120 0.007 0.000 0.290 128 V C -1.298 174.535 176.094 -0.436 0.000 1.017 128 V CA -1.005 60.992 62.300 -0.506 0.000 0.841 128 V CB 0.477 31.838 31.823 -0.770 0.000 1.003 128 V HN 0.903 nan 8.190 nan 0.000 0.426 129 Y N 2.216 122.459 120.300 -0.094 0.000 2.323 129 Y HA 0.511 5.065 4.550 0.007 0.000 0.331 129 Y C 0.728 176.619 175.900 -0.014 0.000 1.092 129 Y CA -0.422 57.654 58.100 -0.039 0.000 1.150 129 Y CB 1.315 39.774 38.460 -0.003 0.000 1.200 129 Y HN 0.558 nan 8.280 nan 0.000 0.472 130 E N 4.170 124.441 120.200 0.118 0.000 2.165 130 E HA 0.457 4.811 4.350 0.007 0.000 0.266 130 E C -1.136 175.514 176.600 0.084 0.000 0.889 130 E CA -0.513 55.943 56.400 0.094 0.000 0.756 130 E CB 1.828 31.567 29.700 0.065 0.000 1.131 130 E HN 0.523 nan 8.360 nan 0.000 0.411 131 I N 2.947 123.545 120.570 0.047 0.000 2.339 131 I HA 0.381 4.555 4.170 0.007 0.000 0.290 131 I C -0.146 175.952 176.117 -0.032 0.000 0.994 131 I CA -0.287 61.010 61.300 -0.005 0.000 1.191 131 I CB 1.063 39.007 38.000 -0.093 0.000 1.343 131 I HN 0.439 nan 8.210 nan 0.000 0.458 132 D N 3.653 124.045 120.400 -0.013 0.000 2.713 132 D HA 0.164 4.808 4.640 0.007 0.000 0.306 132 D C -1.074 175.224 176.300 -0.004 0.000 1.299 132 D CA -0.476 53.512 54.000 -0.021 0.000 0.823 132 D CB 1.874 42.673 40.800 -0.002 0.000 1.353 132 D HN 0.264 nan 8.370 nan 0.000 0.447 133 Q N 0.685 120.481 119.800 -0.006 0.000 2.386 133 Q HA 0.123 4.468 4.340 0.007 0.000 0.282 133 Q C -1.618 174.395 176.000 0.022 0.000 1.050 133 Q CA -0.803 55.004 55.803 0.007 0.000 0.918 133 Q CB 0.465 29.202 28.738 -0.001 0.000 1.266 133 Q HN 0.209 nan 8.270 nan 0.000 0.423 134 P HA -0.175 nan 4.420 nan 0.000 0.216 134 P C 0.831 178.157 177.300 0.044 0.000 1.153 134 P CA 1.589 64.711 63.100 0.036 0.000 0.858 134 P CB 0.227 31.948 31.700 0.034 0.000 0.789 135 K N -0.762 119.662 120.400 0.040 0.000 2.148 135 K HA -0.046 4.278 4.320 0.007 0.000 0.204 135 K C 1.939 178.587 176.600 0.081 0.000 1.050 135 K CA 0.902 57.221 56.287 0.053 0.000 0.942 135 K CB -0.594 31.927 32.500 0.036 0.000 0.724 135 K HN 0.014 nan 8.250 nan 0.000 0.446 136 V N 1.771 121.721 119.914 0.061 0.000 2.307 136 V HA -0.226 3.899 4.120 0.007 0.000 0.245 136 V C 2.180 178.346 176.094 0.120 0.000 1.045 136 V CA 1.529 63.876 62.300 0.078 0.000 1.024 136 V CB -0.334 31.508 31.823 0.031 0.000 0.651 136 V HN 0.270 nan 8.190 nan 0.000 0.449 137 L N 0.038 121.311 121.223 0.083 0.000 2.046 137 L HA -0.141 4.203 4.340 0.007 0.000 0.208 137 L C 2.728 179.645 176.870 0.078 0.000 1.077 137 L CA 1.546 56.432 54.840 0.078 0.000 0.747 137 L CB -0.806 41.288 42.059 0.059 0.000 0.896 137 L HN 0.364 nan 8.230 nan 0.000 0.432 138 A N -0.636 122.233 122.820 0.080 0.000 1.902 138 A HA -0.286 4.038 4.320 0.007 0.000 0.217 138 A C 2.192 179.822 177.584 0.076 0.000 1.181 138 A CA 1.553 53.631 52.037 0.067 0.000 0.623 138 A CB -0.867 18.173 19.000 0.066 0.000 0.818 138 A HN 0.484 nan 8.150 nan 0.000 0.443 139 Y N 0.584 120.893 120.300 0.014 0.000 2.145 139 Y HA -0.234 4.317 4.550 0.002 0.000 0.286 139 Y C 2.370 178.276 175.900 0.010 0.000 1.145 139 Y CA 2.465 60.573 58.100 0.013 0.000 1.148 139 Y CB -0.302 38.165 38.460 0.011 0.000 0.981 139 Y HN 0.299 nan 8.280 nan 0.000 0.507 140 K N 0.054 120.436 120.400 -0.030 0.000 2.002 140 K HA -0.194 4.130 4.320 0.007 0.000 0.209 140 K C 2.405 178.903 176.600 -0.170 0.000 1.048 140 K CA 2.003 58.211 56.287 -0.132 0.000 0.930 140 K CB -0.408 32.104 32.500 0.020 0.000 0.714 140 K HN 0.515 nan 8.250 nan 0.000 0.438 141 S N 0.059 115.721 115.700 -0.063 0.000 2.359 141 S HA -0.192 4.283 4.470 0.007 0.000 0.224 141 S C 2.187 176.746 174.600 -0.068 0.000 1.035 141 S CA 1.898 60.081 58.200 -0.028 0.000 1.018 141 S CB -1.289 61.924 63.200 0.021 0.000 0.876 141 S HN 0.585 nan 8.310 nan 0.000 0.448 142 T N -0.524 113.976 114.554 -0.090 0.000 2.777 142 T HA -0.089 4.266 4.350 0.007 0.000 0.266 142 T C 1.955 176.581 174.700 -0.123 0.000 1.040 142 T CA 1.794 63.844 62.100 -0.084 0.000 1.141 142 T CB -1.585 67.244 68.868 -0.065 0.000 0.868 142 T HN 0.421 nan 8.240 nan 0.000 0.444 143 T N 2.383 116.787 114.554 -0.250 0.000 2.720 143 T HA 0.080 4.435 4.350 0.007 0.000 0.268 143 T C 1.914 176.579 174.700 -0.059 0.000 1.037 143 T CA 1.317 63.273 62.100 -0.240 0.000 1.144 143 T CB -0.536 67.982 68.868 -0.583 0.000 0.864 143 T HN 0.282 nan 8.240 nan 0.000 0.444 144 L N 0.645 121.788 121.223 -0.134 0.000 2.056 144 L HA -0.062 4.283 4.340 0.007 0.000 0.207 144 L C 3.068 179.936 176.870 -0.003 0.000 1.078 144 L CA 1.167 55.945 54.840 -0.104 0.000 0.749 144 L CB -0.693 41.193 42.059 -0.289 0.000 0.901 144 L HN 0.238 nan 8.230 nan 0.000 0.433 145 A N 0.329 123.137 122.820 -0.020 0.000 1.940 145 A HA -0.276 4.048 4.320 0.007 0.000 0.219 145 A C 2.366 179.947 177.584 -0.006 0.000 1.176 145 A CA 2.146 54.182 52.037 -0.001 0.000 0.631 145 A CB -0.884 18.110 19.000 -0.010 0.000 0.814 145 A HN 0.478 nan 8.150 nan 0.000 0.446 146 E N -0.841 119.342 120.200 -0.028 0.000 2.333 146 E HA -0.201 4.153 4.350 0.007 0.000 0.198 146 E C 1.452 177.930 176.600 -0.202 0.000 1.007 146 E CA 1.596 57.931 56.400 -0.109 0.000 0.845 146 E CB -0.935 28.678 29.700 -0.145 0.000 0.766 146 E HN 0.924 nan 8.360 nan 0.000 0.507 147 H N -1.930 117.125 119.070 -0.025 0.000 2.520 147 H HA 0.440 5.001 4.556 0.008 0.000 0.284 147 H C 1.590 176.926 175.328 0.013 0.000 1.037 147 H CA 0.468 56.514 56.048 -0.003 0.000 1.168 147 H CB 1.024 30.788 29.762 0.003 0.000 1.497 147 H HN 0.507 nan 8.280 nan 0.000 0.547 148 G N 0.561 109.410 108.800 0.082 0.000 2.143 148 G HA2 -0.280 3.684 3.960 0.007 0.000 0.248 148 G HA3 -0.280 3.684 3.960 0.007 0.000 0.248 148 G C -0.103 174.845 174.900 0.079 0.000 0.991 148 G CA 0.381 45.519 45.100 0.064 0.000 0.689 148 G HN 0.240 nan 8.290 nan 0.000 0.522 149 V N 1.884 121.844 119.914 0.078 0.000 2.383 149 V HA 0.732 4.857 4.120 0.007 0.000 0.275 149 V C 0.690 176.826 176.094 0.069 0.000 1.036 149 V CA 0.386 62.722 62.300 0.059 0.000 0.889 149 V CB 1.226 33.029 31.823 -0.033 0.000 0.985 149 V HN 0.786 nan 8.190 nan 0.000 0.459 150 T N 3.624 118.246 114.554 0.113 0.000 2.906 150 T HA 0.720 5.074 4.350 0.007 0.000 0.295 150 T C -2.862 171.903 174.700 0.107 0.000 1.075 150 T CA -1.880 60.299 62.100 0.130 0.000 1.005 150 T CB 2.302 71.200 68.868 0.049 0.000 1.136 150 T HN 0.465 nan 8.240 nan 0.000 0.498 151 P HA 0.275 nan 4.420 nan 0.000 0.279 151 P C 0.769 177.999 177.300 -0.117 0.000 1.252 151 P CA -0.464 62.479 63.100 -0.262 0.000 0.811 151 P CB 1.097 32.398 31.700 -0.665 0.000 1.035 152 T N -2.293 112.225 114.554 -0.060 0.000 3.044 152 T HA 0.277 4.632 4.350 0.007 0.000 0.255 152 T C 1.069 175.731 174.700 -0.064 0.000 1.073 152 T CA 0.196 62.277 62.100 -0.031 0.000 1.125 152 T CB -0.445 68.435 68.868 0.019 0.000 0.908 152 T HN 0.551 nan 8.240 nan 0.000 0.480 153 A N 1.911 124.678 122.820 -0.089 0.000 2.346 153 A HA 0.380 4.704 4.320 0.007 0.000 0.252 153 A C 0.247 177.676 177.584 -0.258 0.000 1.089 153 A CA -0.400 51.533 52.037 -0.173 0.000 0.797 153 A CB -0.120 18.702 19.000 -0.297 0.000 1.047 153 A HN 0.318 nan 8.150 nan 0.000 0.494 154 D N 0.625 120.860 120.400 -0.276 0.000 2.435 154 D HA 0.122 4.766 4.640 0.007 0.000 0.230 154 D C 0.207 176.278 176.300 -0.382 0.000 1.215 154 D CA 0.104 53.940 54.000 -0.274 0.000 0.947 154 D CB -0.271 40.392 40.800 -0.228 0.000 1.048 154 D HN 0.463 nan 8.370 nan 0.000 0.512 155 R N 3.425 123.706 120.500 -0.365 0.000 2.368 155 R HA 0.467 4.812 4.340 0.007 0.000 0.302 155 R C -0.487 175.622 176.300 -0.319 0.000 1.002 155 R CA -0.645 55.216 56.100 -0.398 0.000 0.929 155 R CB 0.799 30.847 30.300 -0.420 0.000 1.073 155 R HN 0.260 nan 8.270 nan 0.000 0.464 156 R N 3.276 123.566 120.500 -0.350 0.000 2.483 156 R HA 0.191 4.536 4.340 0.007 0.000 0.303 156 R C -0.905 175.351 176.300 -0.072 0.000 0.987 156 R CA -0.673 55.282 56.100 -0.242 0.000 0.881 156 R CB 2.208 32.252 30.300 -0.425 0.000 1.177 156 R HN 0.633 nan 8.270 nan 0.000 0.451 157 E N 1.839 122.032 120.200 -0.012 0.000 2.354 157 E HA 0.191 4.545 4.350 0.007 0.000 0.269 157 E C -0.503 176.152 176.600 0.092 0.000 1.036 157 E CA -0.258 56.167 56.400 0.041 0.000 0.876 157 E CB 1.631 31.350 29.700 0.031 0.000 1.009 157 E HN 0.156 nan 8.360 nan 0.000 0.416 158 V N 4.980 124.956 119.914 0.103 0.000 2.380 158 V HA 0.196 4.321 4.120 0.007 0.000 0.268 158 V C -2.289 173.851 176.094 0.077 0.000 1.008 158 V CA -1.582 60.785 62.300 0.111 0.000 0.823 158 V CB 0.978 32.886 31.823 0.142 0.000 1.053 158 V HN 0.571 nan 8.190 nan 0.000 0.446 159 P HA 0.521 nan 4.420 nan 0.000 0.277 159 P C -0.662 176.670 177.300 0.053 0.000 1.354 159 P CA 0.081 63.212 63.100 0.051 0.000 0.891 159 P CB 1.717 33.445 31.700 0.047 0.000 1.058 160 I N 1.796 122.393 120.570 0.045 0.000 2.947 160 I HA 0.284 4.458 4.170 0.007 0.000 0.301 160 I C -1.487 174.647 176.117 0.027 0.000 1.453 160 I CA -0.705 60.629 61.300 0.056 0.000 0.984 160 I CB 2.502 40.566 38.000 0.108 0.000 1.333 160 I HN 0.042 nan 8.210 nan 0.000 0.475 161 D N 5.386 125.808 120.400 0.036 0.000 2.317 161 D HA 0.238 4.882 4.640 0.007 0.000 0.252 161 D C 0.899 177.207 176.300 0.014 0.000 1.174 161 D CA 0.193 54.200 54.000 0.011 0.000 0.866 161 D CB 1.156 41.970 40.800 0.023 0.000 1.127 161 D HN 0.576 nan 8.370 nan 0.000 0.467 162 L N 3.640 124.805 121.223 -0.096 0.000 2.549 162 L HA -0.051 4.294 4.340 0.007 0.000 0.229 162 L C 2.132 179.001 176.870 -0.001 0.000 1.158 162 L CA 0.603 55.311 54.840 -0.219 0.000 0.842 162 L CB -0.037 41.762 42.059 -0.434 0.000 0.952 162 L HN 0.272 nan 8.230 nan 0.000 0.452 163 R N -1.244 119.266 120.500 0.018 0.000 2.276 163 R HA 0.038 4.383 4.340 0.007 0.000 0.196 163 R C 0.820 177.167 176.300 0.078 0.000 0.961 163 R CA 0.102 56.220 56.100 0.030 0.000 1.024 163 R CB 0.186 30.476 30.300 -0.017 0.000 0.940 163 R HN 0.323 nan 8.270 nan 0.000 0.480 164 Q N 0.523 120.394 119.800 0.119 0.000 2.173 164 Q HA 0.056 4.401 4.340 0.007 0.000 0.186 164 Q C -0.400 175.686 176.000 0.143 0.000 1.018 164 Q CA -0.314 55.551 55.803 0.105 0.000 1.064 164 Q CB 0.228 29.016 28.738 0.084 0.000 1.130 164 Q HN -0.132 nan 8.270 nan 0.000 0.553 165 D N 1.586 122.023 120.400 0.061 0.000 2.498 165 D HA -0.007 4.638 4.640 0.007 0.000 0.229 165 D C 0.737 177.042 176.300 0.008 0.000 1.188 165 D CA -0.053 53.933 54.000 -0.023 0.000 1.028 165 D CB -0.128 40.648 40.800 -0.042 0.000 1.087 165 D HN 0.487 nan 8.370 nan 0.000 0.510 166 W N 1.868 123.152 121.300 -0.027 0.000 2.576 166 W HA 0.123 4.788 4.660 0.007 0.000 0.270 166 W C -1.512 174.989 176.519 -0.030 0.000 1.255 166 W CA 0.053 57.382 57.345 -0.026 0.000 1.314 166 W CB -1.761 27.679 29.460 -0.033 0.000 1.101 166 W HN 0.233 nan 8.180 nan 0.000 0.595 167 P HA -0.149 nan 4.420 nan 0.000 0.216 167 P C -1.289 175.925 177.300 -0.143 0.000 1.153 167 P CA 2.841 65.654 63.100 -0.479 0.000 0.858 167 P CB -1.368 29.973 31.700 -0.598 0.000 0.789 168 P HA -0.147 nan 4.420 nan 0.000 0.218 168 P C 1.351 178.665 177.300 0.024 0.000 1.148 168 P CA 1.853 64.938 63.100 -0.024 0.000 0.822 168 P CB -0.627 31.061 31.700 -0.019 0.000 0.784 169 A N -0.530 122.323 122.820 0.055 0.000 1.898 169 A HA -0.152 4.173 4.320 0.007 0.000 0.216 169 A C 2.129 179.770 177.584 0.095 0.000 1.181 169 A CA 1.339 53.429 52.037 0.089 0.000 0.620 169 A CB -1.571 17.503 19.000 0.123 0.000 0.819 169 A HN 0.156 nan 8.150 nan 0.000 0.442 170 L N -0.101 121.178 121.223 0.093 0.000 2.056 170 L HA -0.071 4.273 4.340 0.007 0.000 0.207 170 L C 2.405 179.278 176.870 0.006 0.000 1.078 170 L CA 1.823 56.668 54.840 0.008 0.000 0.749 170 L CB -0.667 41.349 42.059 -0.072 0.000 0.901 170 L HN 0.338 nan 8.230 nan 0.000 0.433 171 R N -0.536 119.992 120.500 0.047 0.000 2.081 171 R HA -0.127 4.218 4.340 0.007 0.000 0.235 171 R C 2.352 178.708 176.300 0.093 0.000 1.131 171 R CA 1.626 57.790 56.100 0.108 0.000 0.960 171 R CB -0.620 29.731 30.300 0.085 0.000 0.856 171 R HN 0.645 nan 8.270 nan 0.000 0.436 172 S N 0.485 116.231 115.700 0.076 0.000 2.447 172 S HA -0.026 4.448 4.470 0.007 0.000 0.233 172 S C 2.030 176.691 174.600 0.102 0.000 1.006 172 S CA 0.859 59.104 58.200 0.075 0.000 0.957 172 S CB 0.040 63.276 63.200 0.059 0.000 0.773 172 S HN 0.344 nan 8.310 nan 0.000 0.507 173 A N 0.872 123.775 122.820 0.139 0.000 2.209 173 A HA 0.518 4.842 4.320 0.007 0.000 0.212 173 A C 1.789 179.558 177.584 0.309 0.000 1.158 173 A CA 0.760 52.928 52.037 0.218 0.000 0.742 173 A CB -1.012 18.169 19.000 0.303 0.000 0.790 173 A HN 1.484 nan 8.150 nan 0.000 0.472 174 G N -2.178 106.759 108.800 0.229 0.000 2.205 174 G HA2 -0.196 3.768 3.960 0.007 0.000 0.180 174 G HA3 -0.196 3.768 3.960 0.007 0.000 0.180 174 G C 0.101 175.118 174.900 0.195 0.000 1.004 174 G CA -0.128 45.100 45.100 0.212 0.000 0.670 174 G HN 0.683 nan 8.290 nan 0.000 0.496 175 F N 2.568 122.446 119.950 -0.120 0.000 2.623 175 F HA 0.442 4.974 4.527 0.008 0.000 0.383 175 F C 0.316 176.035 175.800 -0.135 0.000 1.077 175 F CA 0.324 58.112 58.000 -0.354 0.000 1.268 175 F CB 0.795 39.410 39.000 -0.641 0.000 1.053 175 F HN 0.070 nan 8.300 nan 0.000 0.571 176 D N 8.490 128.377 120.400 -0.854 0.000 2.454 176 D HA 0.334 4.979 4.640 0.007 0.000 0.225 176 D C -2.091 173.758 176.300 -0.752 0.000 1.081 176 D CA -2.572 51.089 54.000 -0.566 0.000 0.864 176 D CB 1.494 42.093 40.800 -0.335 0.000 1.040 176 D HN 0.198 nan 8.370 nan 0.000 0.517 177 P HA -0.100 nan 4.420 nan 0.000 0.225 177 P C 1.098 178.356 177.300 -0.069 0.000 1.148 177 P CA 0.782 63.850 63.100 -0.053 0.000 0.779 177 P CB 0.186 31.999 31.700 0.188 0.000 0.780 178 S N -1.781 113.851 115.700 -0.113 0.000 2.562 178 S HA 0.242 4.716 4.470 0.007 0.000 0.221 178 S C 1.024 175.563 174.600 -0.102 0.000 0.975 178 S CA -0.148 58.006 58.200 -0.076 0.000 0.918 178 S CB -0.688 62.478 63.200 -0.058 0.000 0.772 178 S HN 0.065 nan 8.310 nan 0.000 0.531 179 A N 1.691 124.402 122.820 -0.180 0.000 2.316 179 A HA 0.639 4.963 4.320 0.007 0.000 0.284 179 A C 0.198 177.692 177.584 -0.150 0.000 1.115 179 A CA -0.862 51.070 52.037 -0.175 0.000 0.812 179 A CB 0.269 19.124 19.000 -0.242 0.000 1.064 179 A HN 0.527 nan 8.150 nan 0.000 0.489 180 R N 0.822 121.261 120.500 -0.101 0.000 2.570 180 R HA 0.325 4.670 4.340 0.007 0.000 0.277 180 R C -0.414 175.799 176.300 -0.145 0.000 1.039 180 R CA 0.695 56.756 56.100 -0.065 0.000 1.065 180 R CB 0.299 30.573 30.300 -0.043 0.000 0.964 180 R HN 0.677 nan 8.270 nan 0.000 0.428 181 T N 1.352 115.858 114.554 -0.081 0.000 2.863 181 T HA 0.546 4.901 4.350 0.007 0.000 0.285 181 T C -0.735 173.859 174.700 -0.178 0.000 1.009 181 T CA -0.723 61.228 62.100 -0.247 0.000 0.989 181 T CB 1.893 70.591 68.868 -0.285 0.000 1.004 181 T HN 0.632 nan 8.240 nan 0.000 0.455 182 A N 2.732 125.317 122.820 -0.393 0.000 2.258 182 A HA 0.651 4.976 4.320 0.007 0.000 0.316 182 A C -1.201 176.558 177.584 0.292 0.000 1.279 182 A CA -0.759 51.282 52.037 0.007 0.000 0.876 182 A CB 0.177 19.084 19.000 -0.154 0.000 1.170 182 A HN 0.827 nan 8.150 nan 0.000 0.520 183 W N 1.807 123.416 121.300 0.515 0.000 2.496 183 W HA 0.605 5.269 4.660 0.007 0.000 0.327 183 W C -0.332 176.469 176.519 0.470 0.000 1.086 183 W CA -0.532 57.079 57.345 0.445 0.000 1.222 183 W CB 1.600 31.241 29.460 0.302 0.000 1.304 183 W HN 0.528 nan 8.180 nan 0.000 0.547 184 L N 2.932 124.501 121.223 0.575 0.000 2.385 184 L HA 0.836 5.180 4.340 0.007 0.000 0.273 184 L C -0.720 176.149 176.870 -0.001 0.000 0.990 184 L CA -0.924 54.006 54.840 0.150 0.000 0.821 184 L CB 1.796 43.835 42.059 -0.034 0.000 1.279 184 L HN 0.509 nan 8.230 nan 0.000 0.412 185 A N 4.504 127.214 122.820 -0.183 0.000 2.943 185 A HA 0.481 4.805 4.320 0.007 0.000 0.327 185 A C -0.610 176.801 177.584 -0.288 0.000 1.141 185 A CA -0.463 51.465 52.037 -0.181 0.000 0.773 185 A CB 0.153 19.072 19.000 -0.136 0.000 1.143 185 A HN 0.718 nan 8.150 nan 0.000 0.463 186 E N 1.384 121.371 120.200 -0.356 0.000 2.197 186 E HA 0.476 4.830 4.350 0.007 0.000 0.281 186 E C 0.957 177.511 176.600 -0.075 0.000 0.995 186 E CA 0.184 56.375 56.400 -0.348 0.000 0.808 186 E CB 0.803 30.207 29.700 -0.493 0.000 1.093 186 E HN 1.375 nan 8.360 nan 0.000 0.394 187 G N 3.874 112.711 108.800 0.062 0.000 2.305 187 G HA2 -0.261 3.704 3.960 0.007 0.000 0.287 187 G HA3 -0.261 3.704 3.960 0.007 0.000 0.287 187 G C 0.136 175.175 174.900 0.232 0.000 1.036 187 G CA 0.772 45.982 45.100 0.182 0.000 0.887 187 G HN 0.499 nan 8.290 nan 0.000 0.505 188 L N -1.301 120.000 121.223 0.129 0.000 2.638 188 L HA 0.502 4.847 4.340 0.007 0.000 0.195 188 L C 2.446 179.354 176.870 0.064 0.000 1.065 188 L CA 1.100 56.002 54.840 0.103 0.000 0.859 188 L CB -0.516 41.513 42.059 -0.051 0.000 1.269 188 L HN 0.150 nan 8.230 nan 0.000 0.484 189 L N 1.120 122.319 121.223 -0.040 0.000 2.083 189 L HA -0.182 4.163 4.340 0.007 0.000 0.209 189 L C 2.597 179.406 176.870 -0.100 0.000 1.083 189 L CA 1.659 56.436 54.840 -0.105 0.000 0.752 189 L CB -0.758 41.237 42.059 -0.108 0.000 0.899 189 L HN 0.489 nan 8.230 nan 0.000 0.433 190 M N -1.430 118.070 119.600 -0.166 0.000 2.549 190 M HA -0.166 4.319 4.480 0.007 0.000 0.260 190 M C 1.055 177.149 176.300 -0.345 0.000 1.076 190 M CA 1.698 56.824 55.300 -0.291 0.000 1.090 190 M CB -1.294 31.057 32.600 -0.416 0.000 1.418 190 M HN 0.197 nan 8.290 nan 0.000 0.486 191 Y N 0.602 120.951 120.300 0.081 0.000 2.485 191 Y HA 0.512 5.068 4.550 0.009 0.000 0.260 191 Y C 0.365 176.408 175.900 0.238 0.000 1.173 191 Y CA -0.498 57.692 58.100 0.150 0.000 1.252 191 Y CB 0.430 38.926 38.460 0.060 0.000 1.123 191 Y HN 0.097 nan 8.280 nan 0.000 0.524 192 L N 1.266 122.587 121.223 0.163 0.000 2.346 192 L HA 0.483 4.828 4.340 0.007 0.000 0.274 192 L C -2.506 174.174 176.870 -0.316 0.000 1.007 192 L CA -2.385 52.396 54.840 -0.099 0.000 0.818 192 L CB 1.960 43.924 42.059 -0.157 0.000 1.284 192 L HN -0.199 nan 8.230 nan 0.000 0.424 193 P HA 0.009 nan 4.420 nan 0.000 0.269 193 P C 0.184 177.305 177.300 -0.299 0.000 1.217 193 P CA -0.003 62.728 63.100 -0.615 0.000 0.783 193 P CB 0.776 32.110 31.700 -0.610 0.000 0.898 194 A N 2.085 124.784 122.820 -0.202 0.000 1.917 194 A HA -0.212 4.112 4.320 0.007 0.000 0.219 194 A C 1.945 179.431 177.584 -0.163 0.000 1.182 194 A CA 2.665 54.606 52.037 -0.160 0.000 0.633 194 A CB -2.093 16.839 19.000 -0.114 0.000 0.819 194 A HN 0.656 nan 8.150 nan 0.000 0.448 195 T N -1.704 112.761 114.554 -0.148 0.000 2.833 195 T HA 0.072 4.426 4.350 0.007 0.000 0.269 195 T C 1.920 176.531 174.700 -0.150 0.000 1.054 195 T CA 1.499 63.527 62.100 -0.121 0.000 1.135 195 T CB -0.536 68.280 68.868 -0.087 0.000 0.869 195 T HN 0.588 nan 8.240 nan 0.000 0.466 196 A N 1.406 124.113 122.820 -0.190 0.000 1.930 196 A HA -0.079 4.246 4.320 0.007 0.000 0.217 196 A C 2.448 179.873 177.584 -0.264 0.000 1.175 196 A CA 1.565 53.484 52.037 -0.197 0.000 0.627 196 A CB -0.858 18.014 19.000 -0.213 0.000 0.815 196 A HN 0.622 nan 8.150 nan 0.000 0.443 197 Q N -0.138 119.476 119.800 -0.311 0.000 2.061 197 Q HA -0.268 4.077 4.340 0.007 0.000 0.204 197 Q C 1.258 176.937 176.000 -0.537 0.000 0.984 197 Q CA 2.073 57.602 55.803 -0.456 0.000 0.846 197 Q CB -0.232 28.296 28.738 -0.351 0.000 0.902 197 Q HN 0.600 nan 8.270 nan 0.000 0.421 198 D N -0.370 119.783 120.400 -0.411 0.000 2.104 198 D HA -0.133 4.511 4.640 0.007 0.000 0.194 198 D C 1.768 177.900 176.300 -0.280 0.000 0.994 198 D CA 1.500 55.225 54.000 -0.459 0.000 0.830 198 D CB -0.742 39.947 40.800 -0.185 0.000 0.959 198 D HN 0.509 nan 8.370 nan 0.000 0.452 199 G N 0.919 109.620 108.800 -0.165 0.000 2.440 199 G HA2 -0.235 3.729 3.960 0.007 0.000 0.218 199 G HA3 -0.235 3.729 3.960 0.007 0.000 0.218 199 G C 1.621 176.482 174.900 -0.066 0.000 1.154 199 G CA 0.768 45.825 45.100 -0.072 0.000 0.767 199 G HN 0.243 nan 8.290 nan 0.000 0.552 200 L N -0.216 120.905 121.223 -0.169 0.000 1.989 200 L HA 0.073 4.418 4.340 0.007 0.000 0.211 200 L C 2.621 179.392 176.870 -0.165 0.000 1.071 200 L CA 1.722 56.469 54.840 -0.155 0.000 0.749 200 L CB -0.639 41.138 42.059 -0.471 0.000 0.890 200 L HN 0.280 nan 8.230 nan 0.000 0.431 201 F N -0.986 118.791 119.950 -0.288 0.000 2.186 201 F HA -0.202 4.330 4.527 0.008 0.000 0.299 201 F C 2.314 178.120 175.800 0.010 0.000 1.090 201 F CA 1.263 59.081 58.000 -0.303 0.000 1.307 201 F CB -0.569 37.968 39.000 -0.772 0.000 1.019 201 F HN 0.065 nan 8.300 nan 0.000 0.489 202 T N -0.562 114.130 114.554 0.231 0.000 2.708 202 T HA -0.168 4.187 4.350 0.007 0.000 0.266 202 T C 1.784 176.583 174.700 0.166 0.000 1.037 202 T CA 1.341 63.627 62.100 0.309 0.000 1.146 202 T CB -0.201 68.808 68.868 0.235 0.000 0.865 202 T HN 0.172 nan 8.240 nan 0.000 0.435 203 E N 0.770 121.006 120.200 0.061 0.000 2.106 203 E HA -0.000 4.354 4.350 0.007 0.000 0.192 203 E C 2.283 178.853 176.600 -0.051 0.000 0.984 203 E CA 0.665 57.012 56.400 -0.087 0.000 0.806 203 E CB -0.357 29.154 29.700 -0.315 0.000 0.750 203 E HN 0.519 nan 8.360 nan 0.000 0.458 204 I N 0.893 121.481 120.570 0.029 0.000 2.208 204 I HA -0.204 3.971 4.170 0.007 0.000 0.245 204 I C 2.509 178.687 176.117 0.101 0.000 1.097 204 I CA 1.386 62.575 61.300 -0.185 0.000 1.363 204 I CB -0.544 37.197 38.000 -0.431 0.000 1.051 204 I HN 0.118 nan 8.210 nan 0.000 0.413 205 G N 0.331 109.319 108.800 0.314 0.000 2.422 205 G HA2 -0.194 3.771 3.960 0.007 0.000 0.218 205 G HA3 -0.194 3.771 3.960 0.007 0.000 0.218 205 G C 1.714 176.714 174.900 0.167 0.000 1.146 205 G CA 0.788 46.091 45.100 0.339 0.000 0.769 205 G HN 0.510 nan 8.290 nan 0.000 0.547 206 G N 0.393 109.275 108.800 0.136 0.000 2.470 206 G HA2 -0.034 3.931 3.960 0.007 0.000 0.220 206 G HA3 -0.034 3.931 3.960 0.007 0.000 0.220 206 G C 1.511 176.486 174.900 0.126 0.000 1.121 206 G CA 0.398 45.549 45.100 0.086 0.000 0.766 206 G HN 0.444 nan 8.290 nan 0.000 0.553 207 L N 0.596 121.949 121.223 0.217 0.000 2.640 207 L HA 0.272 4.616 4.340 0.007 0.000 0.230 207 L C 0.388 177.612 176.870 0.591 0.000 1.123 207 L CA -0.147 54.942 54.840 0.414 0.000 0.900 207 L CB 0.645 42.994 42.059 0.483 0.000 1.146 207 L HN -0.034 nan 8.230 nan 0.000 0.484 208 S N 0.950 116.911 115.700 0.436 0.000 2.438 208 S HA 0.621 5.096 4.470 0.007 0.000 0.316 208 S C 0.357 175.063 174.600 0.176 0.000 1.084 208 S CA -0.689 57.779 58.200 0.447 0.000 1.107 208 S CB 1.489 64.929 63.200 0.399 0.000 0.981 208 S HN 0.233 nan 8.310 nan 0.000 0.466 209 A N 3.280 126.186 122.820 0.143 0.000 2.406 209 A HA 0.449 4.774 4.320 0.007 0.000 0.243 209 A C 0.359 177.949 177.584 0.010 0.000 1.082 209 A CA -0.448 51.615 52.037 0.043 0.000 0.786 209 A CB 0.046 19.053 19.000 0.012 0.000 1.029 209 A HN 0.654 nan 8.150 nan 0.000 0.495 210 V N 1.316 121.218 119.914 -0.020 0.000 2.720 210 V HA 0.340 4.464 4.120 0.007 0.000 0.307 210 V C 1.698 177.802 176.094 0.017 0.000 1.071 210 V CA 1.786 64.071 62.300 -0.026 0.000 1.199 210 V CB -0.086 31.722 31.823 -0.024 0.000 0.900 210 V HN 2.039 nan 8.190 nan 0.000 0.494 211 G N 3.303 112.133 108.800 0.050 0.000 2.175 211 G HA2 -0.251 3.714 3.960 0.007 0.000 0.244 211 G HA3 -0.251 3.714 3.960 0.007 0.000 0.244 211 G C 0.411 175.411 174.900 0.167 0.000 0.982 211 G CA 0.186 45.349 45.100 0.106 0.000 0.641 211 G HN 0.784 nan 8.290 nan 0.000 0.527 212 S N 0.580 116.385 115.700 0.176 0.000 2.580 212 S HA 0.586 5.060 4.470 0.007 0.000 0.266 212 S C 0.701 175.580 174.600 0.466 0.000 1.354 212 S CA 0.656 59.035 58.200 0.297 0.000 1.008 212 S CB 0.623 64.063 63.200 0.400 0.000 0.898 212 S HN 0.922 nan 8.310 nan 0.000 0.555 213 R N 0.291 121.133 120.500 0.569 0.000 2.799 213 R HA 0.787 5.132 4.340 0.007 0.000 0.270 213 R C -1.448 175.297 176.300 0.741 0.000 1.010 213 R CA -0.871 55.596 56.100 0.611 0.000 0.916 213 R CB 1.282 31.842 30.300 0.433 0.000 1.228 213 R HN 0.588 nan 8.270 nan 0.000 0.469 214 I N 0.373 121.204 120.570 0.434 0.000 2.686 214 I HA 0.702 4.877 4.170 0.007 0.000 0.295 214 I C -1.474 174.604 176.117 -0.065 0.000 1.114 214 I CA -0.757 60.696 61.300 0.254 0.000 1.038 214 I CB 2.312 40.235 38.000 -0.128 0.000 1.238 214 I HN 0.963 nan 8.210 nan 0.000 0.420 215 A N 6.581 129.219 122.820 -0.303 0.000 2.365 215 A HA 0.872 5.196 4.320 0.007 0.000 0.318 215 A C -1.658 175.833 177.584 -0.154 0.000 1.091 215 A CA -0.490 51.319 52.037 -0.381 0.000 0.763 215 A CB 1.794 20.235 19.000 -0.932 0.000 1.248 215 A HN 0.482 nan 8.150 nan 0.000 0.442 216 V N 1.462 121.406 119.914 0.049 0.000 2.888 216 V HA 0.384 4.508 4.120 0.007 0.000 0.309 216 V C -0.398 175.839 176.094 0.239 0.000 1.114 216 V CA -0.606 61.723 62.300 0.048 0.000 0.940 216 V CB 2.003 33.885 31.823 0.098 0.000 1.021 216 V HN 0.997 nan 8.190 nan 0.000 0.426 217 E N 2.638 122.963 120.200 0.208 0.000 2.115 217 E HA 0.451 4.806 4.350 0.007 0.000 0.282 217 E C 0.019 176.741 176.600 0.203 0.000 0.987 217 E CA -0.391 56.235 56.400 0.377 0.000 0.797 217 E CB 1.276 31.221 29.700 0.409 0.000 1.086 217 E HN 0.880 nan 8.360 nan 0.000 0.397 218 T N 1.335 115.993 114.554 0.173 0.000 2.828 218 T HA 0.157 4.512 4.350 0.007 0.000 0.290 218 T C 0.449 175.176 174.700 0.044 0.000 1.019 218 T CA -0.815 61.332 62.100 0.080 0.000 1.031 218 T CB 1.577 70.471 68.868 0.043 0.000 1.001 218 T HN 0.258 nan 8.240 nan 0.000 0.531 219 S N 2.230 117.925 115.700 -0.009 0.000 2.499 219 S HA 0.368 4.842 4.470 0.007 0.000 0.275 219 S C -2.351 172.229 174.600 -0.033 0.000 1.257 219 S CA -1.439 56.736 58.200 -0.043 0.000 1.050 219 S CB -0.563 62.591 63.200 -0.077 0.000 0.937 219 S HN 0.596 nan 8.310 nan 0.000 0.490 220 P HA -0.028 nan 4.420 nan 0.000 0.263 220 P C 0.861 178.146 177.300 -0.025 0.000 1.175 220 P CA -0.190 62.891 63.100 -0.031 0.000 0.761 220 P CB 0.402 32.057 31.700 -0.075 0.000 0.794 221 L N 4.069 125.246 121.223 -0.075 0.000 2.012 221 L HA -0.144 4.200 4.340 0.007 0.000 0.210 221 L C 0.808 177.497 176.870 -0.302 0.000 1.073 221 L CA 2.009 56.722 54.840 -0.211 0.000 0.748 221 L CB -0.664 41.245 42.059 -0.251 0.000 0.891 221 L HN 0.429 nan 8.230 nan 0.000 0.431 222 H N -0.777 118.341 119.070 0.081 0.000 2.348 222 H HA 0.527 5.088 4.556 0.007 0.000 0.232 222 H C 0.033 175.310 175.328 -0.085 0.000 1.419 222 H CA 0.286 56.372 56.048 0.063 0.000 1.416 222 H CB 0.379 30.146 29.762 0.008 0.000 1.510 222 H HN 0.247 nan 8.280 nan 0.000 0.507 223 G N -0.230 108.548 108.800 -0.036 0.000 4.917 223 G HA2 0.234 4.198 3.960 0.007 0.000 0.244 223 G HA3 0.234 4.198 3.960 0.007 0.000 0.244 223 G C 0.569 175.340 174.900 -0.215 0.000 1.072 223 G CA 0.273 45.276 45.100 -0.163 0.000 0.850 223 G HN 0.493 nan 8.290 nan 0.000 0.559 224 D N -0.611 119.582 120.400 -0.344 0.000 2.388 224 D HA 0.310 4.954 4.640 0.007 0.000 0.208 224 D C 1.793 177.979 176.300 -0.191 0.000 1.035 224 D CA 1.348 55.200 54.000 -0.246 0.000 0.875 224 D CB -0.214 40.426 40.800 -0.267 0.000 0.984 224 D HN 0.485 nan 8.370 nan 0.000 0.508 225 E N -0.873 119.206 120.200 -0.202 0.000 2.110 225 E HA 0.029 4.384 4.350 0.007 0.000 0.193 225 E C 2.346 178.859 176.600 -0.144 0.000 0.988 225 E CA 1.816 58.125 56.400 -0.151 0.000 0.804 225 E CB -1.879 27.737 29.700 -0.141 0.000 0.745 225 E HN 1.155 nan 8.360 nan 0.000 0.458 226 W N 0.668 121.857 121.300 -0.186 0.000 2.358 226 W HA 0.040 4.704 4.660 0.007 0.000 0.303 226 W C 3.077 179.511 176.519 -0.141 0.000 1.208 226 W CA 3.203 60.426 57.345 -0.204 0.000 1.274 226 W CB -1.106 28.152 29.460 -0.336 0.000 1.138 226 W HN 0.763 nan 8.180 nan 0.000 0.515 227 R N 0.527 120.954 120.500 -0.120 0.000 2.120 227 R HA 0.063 4.407 4.340 0.007 0.000 0.234 227 R C 2.089 178.365 176.300 -0.040 0.000 1.123 227 R CA 3.618 59.681 56.100 -0.063 0.000 0.975 227 R CB -1.786 28.484 30.300 -0.049 0.000 0.866 227 R HN 0.861 nan 8.270 nan 0.000 0.446 228 E N -0.584 119.582 120.200 -0.058 0.000 2.015 228 E HA -0.141 4.214 4.350 0.007 0.000 0.191 228 E C 2.479 179.057 176.600 -0.037 0.000 0.991 228 E CA 1.982 58.356 56.400 -0.044 0.000 0.802 228 E CB -1.300 28.366 29.700 -0.056 0.000 0.759 228 E HN 0.838 nan 8.360 nan 0.000 0.447 229 Q N -1.117 118.651 119.800 -0.052 0.000 2.291 229 Q HA 0.162 4.506 4.340 0.007 0.000 0.206 229 Q C 2.566 178.546 176.000 -0.033 0.000 0.976 229 Q CA 3.419 59.194 55.803 -0.046 0.000 0.875 229 Q CB -1.143 27.558 28.738 -0.061 0.000 0.927 229 Q HN 1.036 nan 8.270 nan 0.000 0.450 230 M N -0.496 119.085 119.600 -0.031 0.000 2.236 230 M HA 0.182 4.667 4.480 0.007 0.000 0.266 230 M C 2.459 178.782 176.300 0.038 0.000 1.070 230 M CA 2.305 57.607 55.300 0.002 0.000 1.137 230 M CB -1.736 30.866 32.600 0.002 0.000 1.378 230 M HN 0.848 nan 8.290 nan 0.000 0.426 231 Q N 0.221 120.039 119.800 0.031 0.000 2.084 231 Q HA 0.172 4.517 4.340 0.007 0.000 0.202 231 Q C 2.470 178.481 176.000 0.017 0.000 0.978 231 Q CA 3.544 59.371 55.803 0.041 0.000 0.844 231 Q CB -2.028 26.726 28.738 0.028 0.000 0.898 231 Q HN 1.520 nan 8.270 nan 0.000 0.426 232 L N 0.368 121.592 121.223 0.001 0.000 1.994 232 L HA 0.066 4.411 4.340 0.007 0.000 0.208 232 L C 2.999 179.866 176.870 -0.004 0.000 1.071 232 L CA 3.554 58.390 54.840 -0.007 0.000 0.745 232 L CB -2.246 39.803 42.059 -0.016 0.000 0.892 232 L HN 0.827 nan 8.230 nan 0.000 0.431 233 R N -1.231 119.269 120.500 0.001 0.000 2.081 233 R HA -0.046 4.299 4.340 0.007 0.000 0.235 233 R C 2.639 178.949 176.300 0.017 0.000 1.131 233 R CA 2.854 58.958 56.100 0.006 0.000 0.960 233 R CB -2.258 28.046 30.300 0.006 0.000 0.856 233 R HN 1.526 nan 8.270 nan 0.000 0.436 234 F N 0.774 120.745 119.950 0.035 0.000 2.186 234 F HA 0.152 4.684 4.527 0.007 0.000 0.299 234 F C 3.149 178.943 175.800 -0.010 0.000 1.090 234 F CA 2.355 60.381 58.000 0.042 0.000 1.307 234 F CB -1.340 37.725 39.000 0.109 0.000 1.019 234 F HN 0.677 nan 8.300 nan 0.000 0.489 235 R N 0.480 120.971 120.500 -0.015 0.000 2.092 235 R HA -0.012 4.332 4.340 0.007 0.000 0.231 235 R C 2.409 178.688 176.300 -0.034 0.000 1.119 235 R CA 2.234 58.312 56.100 -0.036 0.000 0.970 235 R CB -1.969 28.314 30.300 -0.028 0.000 0.864 235 R HN 0.833 nan 8.270 nan 0.000 0.440 236 R N 0.279 120.767 120.500 -0.021 0.000 2.092 236 R HA 0.323 4.667 4.340 0.007 0.000 0.231 236 R C 2.811 179.100 176.300 -0.019 0.000 1.119 236 R CA 1.838 57.926 56.100 -0.019 0.000 0.970 236 R CB -1.634 28.659 30.300 -0.013 0.000 0.864 236 R HN 0.827 nan 8.270 nan 0.000 0.440 237 V N -0.040 119.865 119.914 -0.015 0.000 2.453 237 V HA 0.060 4.185 4.120 0.007 0.000 0.247 237 V C 2.797 178.870 176.094 -0.034 0.000 1.048 237 V CA 2.979 65.271 62.300 -0.013 0.000 1.049 237 V CB -1.165 30.662 31.823 0.007 0.000 0.672 237 V HN 0.668 nan 8.190 nan 0.000 0.457 238 S N 0.736 116.401 115.700 -0.059 0.000 2.355 238 S HA -0.144 4.331 4.470 0.007 0.000 0.222 238 S C 1.981 176.539 174.600 -0.069 0.000 1.031 238 S CA 2.297 60.443 58.200 -0.092 0.000 0.993 238 S CB -1.071 62.046 63.200 -0.139 0.000 0.859 238 S HN 0.877 nan 8.310 nan 0.000 0.453 239 D N 0.805 121.172 120.400 -0.055 0.000 2.218 239 D HA 0.480 5.125 4.640 0.007 0.000 0.204 239 D C 1.257 177.537 176.300 -0.033 0.000 0.976 239 D CA 1.329 55.303 54.000 -0.043 0.000 0.853 239 D CB -0.647 40.131 40.800 -0.036 0.000 0.939 239 D HN 0.899 nan 8.370 nan 0.000 0.481 253 I N -2.148 118.294 120.570 -0.214 0.000 2.928 253 I HA -0.057 4.117 4.170 0.007 0.000 0.266 253 I C 1.208 177.211 176.117 -0.190 0.000 1.234 253 I CA 1.220 62.362 61.300 -0.263 0.000 1.483 253 I CB -0.225 37.532 38.000 -0.405 0.000 1.097 253 I HN 0.512 nan 8.210 nan 0.000 0.455 254 Y N 0.281 120.591 120.300 0.018 0.000 2.493 254 Y HA 0.202 4.756 4.550 0.007 0.000 0.275 254 Y C 0.851 176.740 175.900 -0.019 0.000 1.183 254 Y CA -0.896 57.199 58.100 -0.008 0.000 1.258 254 Y CB -0.423 38.017 38.460 -0.032 0.000 1.108 254 Y HN 0.190 nan 8.280 nan 0.000 0.521 255 H N 1.737 120.834 119.070 0.045 0.000 3.064 255 H HA 0.005 4.566 4.556 0.007 0.000 0.329 255 H C -0.631 174.712 175.328 0.024 0.000 1.020 255 H CA 0.726 56.777 56.048 0.005 0.000 1.402 255 H CB 0.371 30.118 29.762 -0.025 0.000 1.379 255 H HN 0.132 nan 8.280 nan 0.000 0.594 256 D N 3.678 123.774 120.400 -0.506 0.000 2.890 256 D HA 0.069 4.713 4.640 0.007 0.000 0.233 256 D C 0.319 176.409 176.300 -0.351 0.000 1.306 256 D CA -0.520 53.320 54.000 -0.267 0.000 0.929 256 D CB 1.196 41.915 40.800 -0.136 0.000 1.512 256 D HN 0.656 nan 8.370 nan 0.000 0.568 257 E N 2.065 122.160 120.200 -0.175 0.000 2.209 257 E HA -0.141 4.214 4.350 0.007 0.000 0.196 257 E C 0.754 177.307 176.600 -0.078 0.000 0.993 257 E CA 0.859 57.204 56.400 -0.092 0.000 0.819 257 E CB 0.131 29.848 29.700 0.028 0.000 0.745 257 E HN 0.418 nan 8.360 nan 0.000 0.477 258 N N 0.432 119.092 118.700 -0.066 0.000 2.461 258 N HA -0.033 4.712 4.740 0.007 0.000 0.188 258 N C 0.445 175.924 175.510 -0.051 0.000 1.134 258 N CA -0.011 53.015 53.050 -0.040 0.000 0.878 258 N CB 0.080 38.555 38.487 -0.021 0.000 0.972 258 N HN 0.014 nan 8.380 nan 0.000 0.456 259 R N 0.969 121.410 120.500 -0.097 0.000 2.570 259 R HA 0.216 4.561 4.340 0.007 0.000 0.277 259 R C -0.279 175.990 176.300 -0.051 0.000 1.039 259 R CA -0.254 55.789 56.100 -0.095 0.000 1.065 259 R CB 0.360 30.575 30.300 -0.142 0.000 0.964 259 R HN 0.041 nan 8.270 nan 0.000 0.428 260 A N 4.060 126.867 122.820 -0.022 0.000 2.477 260 A HA 0.172 4.497 4.320 0.007 0.000 0.246 260 A C -0.078 177.525 177.584 0.032 0.000 1.078 260 A CA -0.480 51.587 52.037 0.050 0.000 0.770 260 A CB 0.586 19.664 19.000 0.129 0.000 1.011 260 A HN 0.582 nan 8.150 nan 0.000 0.494 261 V N 4.269 124.216 119.914 0.056 0.000 2.529 261 V HA -0.017 4.107 4.120 0.007 0.000 0.292 261 V C 1.592 177.727 176.094 0.068 0.000 1.028 261 V CA 0.175 62.498 62.300 0.038 0.000 1.074 261 V CB 0.866 32.707 31.823 0.030 0.000 0.958 261 V HN 0.751 nan 8.190 nan 0.000 0.481 262 V N 4.756 124.683 119.914 0.021 0.000 2.307 262 V HA -0.208 3.917 4.120 0.007 0.000 0.245 262 V C 2.417 178.477 176.094 -0.057 0.000 1.045 262 V CA 2.345 64.621 62.300 -0.039 0.000 1.024 262 V CB -0.897 30.896 31.823 -0.051 0.000 0.651 262 V HN 1.042 nan 8.190 nan 0.000 0.449 263 A N 0.167 122.972 122.820 -0.025 0.000 1.883 263 A HA -0.274 4.050 4.320 0.007 0.000 0.217 263 A C 1.951 179.559 177.584 0.040 0.000 1.186 263 A CA 2.209 54.241 52.037 -0.009 0.000 0.624 263 A CB -0.755 18.252 19.000 0.011 0.000 0.822 263 A HN 0.551 nan 8.150 nan 0.000 0.444 264 D N -1.535 118.903 120.400 0.063 0.000 2.104 264 D HA -0.193 4.452 4.640 0.007 0.000 0.194 264 D C 1.556 177.932 176.300 0.126 0.000 0.994 264 D CA 1.322 55.370 54.000 0.079 0.000 0.830 264 D CB -0.486 40.359 40.800 0.076 0.000 0.959 264 D HN 0.745 nan 8.370 nan 0.000 0.452 265 W N 1.173 122.468 121.300 -0.009 0.000 2.355 265 W HA -0.094 4.571 4.660 0.008 0.000 0.309 265 W C 2.106 178.683 176.519 0.098 0.000 1.206 265 W CA 1.122 58.498 57.345 0.052 0.000 1.284 265 W CB -0.324 29.102 29.460 -0.057 0.000 1.145 265 W HN -0.081 nan 8.180 nan 0.000 0.502 266 L N 0.676 122.062 121.223 0.272 0.000 2.046 266 L HA -0.269 4.075 4.340 0.007 0.000 0.208 266 L C 2.038 179.042 176.870 0.222 0.000 1.077 266 L CA 1.272 56.213 54.840 0.168 0.000 0.747 266 L CB -1.014 40.915 42.059 -0.216 0.000 0.896 266 L HN 0.015 nan 8.230 nan 0.000 0.432 267 N N 0.674 119.448 118.700 0.123 0.000 2.573 267 N HA -0.136 4.608 4.740 0.007 0.000 0.187 267 N C 1.389 176.905 175.510 0.009 0.000 1.107 267 N CA 0.804 53.909 53.050 0.092 0.000 0.918 267 N CB -0.015 38.510 38.487 0.064 0.000 0.966 267 N HN 0.536 nan 8.380 nan 0.000 0.448 268 R N -1.526 118.927 120.500 -0.078 0.000 2.535 268 R HA 0.213 4.557 4.340 0.007 0.000 0.323 268 R C -0.239 175.735 176.300 -0.544 0.000 0.979 268 R CA -0.082 55.860 56.100 -0.263 0.000 1.120 268 R CB -0.189 29.934 30.300 -0.295 0.000 1.306 268 R HN 0.098 nan 8.270 nan 0.000 0.540 269 H N -0.032 118.886 119.070 -0.253 0.000 2.549 269 H HA 0.336 4.896 4.556 0.008 0.000 0.253 269 H C 0.430 175.747 175.328 -0.019 0.000 1.170 269 H CA 0.417 56.314 56.048 -0.252 0.000 0.943 269 H CB 1.598 30.953 29.762 -0.678 0.000 1.849 269 H HN 0.496 nan 8.280 nan 0.000 0.603 270 G N -0.539 108.270 108.800 0.016 0.000 2.134 270 G HA2 -0.221 3.744 3.960 0.007 0.000 0.209 270 G HA3 -0.221 3.744 3.960 0.007 0.000 0.209 270 G C -0.531 174.241 174.900 -0.214 0.000 0.993 270 G CA -0.379 44.652 45.100 -0.116 0.000 0.669 270 G HN 0.254 nan 8.290 nan 0.000 0.519 271 W N -1.079 120.244 121.300 0.038 0.000 2.850 271 W HA 0.845 5.509 4.660 0.007 0.000 0.349 271 W C 0.244 176.804 176.519 0.068 0.000 1.133 271 W CA -1.422 55.965 57.345 0.071 0.000 1.117 271 W CB 1.079 30.579 29.460 0.067 0.000 1.442 271 W HN 0.117 nan 8.180 nan 0.000 0.575 272 R N 1.483 122.212 120.500 0.382 0.000 2.288 272 R HA 0.746 5.090 4.340 0.007 0.000 0.326 272 R C -1.043 175.436 176.300 0.298 0.000 0.959 272 R CA -0.330 55.937 56.100 0.278 0.000 0.834 272 R CB 0.591 31.035 30.300 0.241 0.000 1.157 272 R HN 0.504 nan 8.270 nan 0.000 0.470 273 A N 2.632 125.573 122.820 0.203 0.000 2.365 273 A HA 0.790 5.114 4.320 0.007 0.000 0.318 273 A C -0.869 176.784 177.584 0.116 0.000 1.091 273 A CA -0.518 51.600 52.037 0.135 0.000 0.763 273 A CB 1.762 20.791 19.000 0.048 0.000 1.248 273 A HN 0.632 nan 8.150 nan 0.000 0.442 274 T N 0.647 115.270 114.554 0.116 0.000 2.906 274 T HA 0.745 5.100 4.350 0.007 0.000 0.295 274 T C -0.468 174.287 174.700 0.092 0.000 1.061 274 T CA 0.076 62.242 62.100 0.109 0.000 1.000 274 T CB 1.815 70.769 68.868 0.144 0.000 1.103 274 T HN 1.395 nan 8.240 nan 0.000 0.486 275 A N 1.872 124.730 122.820 0.063 0.000 2.365 275 A HA 0.798 5.123 4.320 0.007 0.000 0.318 275 A C -0.923 176.669 177.584 0.014 0.000 1.091 275 A CA -0.691 51.367 52.037 0.034 0.000 0.763 275 A CB 1.679 20.678 19.000 -0.001 0.000 1.248 275 A HN 0.606 nan 8.150 nan 0.000 0.442 276 Q N 1.433 121.218 119.800 -0.025 0.000 2.327 276 Q HA 0.525 4.870 4.340 0.007 0.000 0.270 276 Q C -0.157 175.678 176.000 -0.275 0.000 1.022 276 Q CA -0.216 55.535 55.803 -0.087 0.000 0.773 276 Q CB 1.433 30.173 28.738 0.003 0.000 1.251 276 Q HN 0.973 nan 8.270 nan 0.000 0.457 277 S N 2.804 118.349 115.700 -0.259 0.000 2.572 277 S HA 0.409 4.883 4.470 0.007 0.000 0.279 277 S C 1.081 175.360 174.600 -0.535 0.000 1.341 277 S CA -0.032 57.961 58.200 -0.345 0.000 1.043 277 S CB 1.315 64.374 63.200 -0.233 0.000 0.887 277 S HN 0.843 nan 8.310 nan 0.000 0.516 278 A N 3.478 125.899 122.820 -0.665 0.000 1.908 278 A HA 0.058 4.382 4.320 0.007 0.000 0.218 278 A C -0.355 177.031 177.584 -0.330 0.000 1.181 278 A CA 1.487 53.126 52.037 -0.663 0.000 0.627 278 A CB -2.106 16.753 19.000 -0.234 0.000 0.818 278 A HN 0.747 nan 8.150 nan 0.000 0.445 279 P HA -0.114 nan 4.420 nan 0.000 0.216 279 P C 0.498 177.436 177.300 -0.603 0.000 1.150 279 P CA 1.432 64.046 63.100 -0.811 0.000 0.837 279 P CB -0.079 30.876 31.700 -1.240 0.000 0.786 280 D N -0.817 119.329 120.400 -0.423 0.000 2.117 280 D HA -0.172 4.472 4.640 0.007 0.000 0.197 280 D C 1.964 178.163 176.300 -0.168 0.000 0.987 280 D CA 1.163 54.996 54.000 -0.278 0.000 0.829 280 D CB -0.504 40.174 40.800 -0.203 0.000 0.961 280 D HN 0.180 nan 8.370 nan 0.000 0.460 281 E N 0.115 120.225 120.200 -0.151 0.000 2.072 281 E HA -0.079 4.276 4.350 0.007 0.000 0.191 281 E C 2.107 178.716 176.600 0.014 0.000 0.985 281 E CA 0.858 57.244 56.400 -0.023 0.000 0.801 281 E CB -0.131 29.587 29.700 0.029 0.000 0.750 281 E HN 0.221 nan 8.360 nan 0.000 0.452 282 M N -0.270 119.333 119.600 0.004 0.000 2.086 282 M HA -0.122 4.362 4.480 0.007 0.000 0.261 282 M C 2.412 178.773 176.300 0.101 0.000 1.067 282 M CA 1.609 56.970 55.300 0.103 0.000 1.116 282 M CB -0.248 32.516 32.600 0.272 0.000 1.348 282 M HN 0.018 nan 8.290 nan 0.000 0.407 283 R N -0.349 120.158 120.500 0.011 0.000 2.105 283 R HA -0.141 4.204 4.340 0.007 0.000 0.239 283 R C 2.308 178.617 176.300 0.015 0.000 1.135 283 R CA 1.299 57.405 56.100 0.011 0.000 0.967 283 R CB -0.426 29.793 30.300 -0.134 0.000 0.861 283 R HN 0.366 nan 8.270 nan 0.000 0.442 284 R N 0.981 121.480 120.500 -0.001 0.000 2.091 284 R HA -0.116 4.228 4.340 0.007 0.000 0.238 284 R C 1.740 178.059 176.300 0.031 0.000 1.136 284 R CA 1.806 57.915 56.100 0.015 0.000 0.959 284 R CB 0.016 30.332 30.300 0.026 0.000 0.856 284 R HN 0.253 nan 8.270 nan 0.000 0.437 285 V N -2.899 117.040 119.914 0.042 0.000 3.444 285 V HA 0.413 4.538 4.120 0.007 0.000 0.308 285 V C 0.643 176.764 176.094 0.045 0.000 1.371 285 V CA 0.273 62.597 62.300 0.040 0.000 1.141 285 V CB 0.071 31.918 31.823 0.039 0.000 1.037 285 V HN 0.410 nan 8.190 nan 0.000 0.433 286 G N 1.701 110.536 108.800 0.058 0.000 2.198 286 G HA2 -0.235 3.730 3.960 0.007 0.000 0.257 286 G HA3 -0.235 3.730 3.960 0.007 0.000 0.257 286 G C 0.548 175.492 174.900 0.074 0.000 1.042 286 G CA 0.500 45.638 45.100 0.064 0.000 0.791 286 G HN 0.484 nan 8.290 nan 0.000 0.502 287 R N -1.131 119.430 120.500 0.101 0.000 2.565 287 R HA 0.149 4.493 4.340 0.007 0.000 0.347 287 R C 0.490 176.881 176.300 0.151 0.000 1.010 287 R CA -0.562 55.593 56.100 0.092 0.000 1.126 287 R CB 0.176 30.512 30.300 0.060 0.000 1.331 287 R HN 0.612 nan 8.270 nan 0.000 0.552 288 W N 1.199 122.489 121.300 -0.016 0.000 2.316 288 W HA 0.465 5.130 4.660 0.007 0.000 0.311 288 W C -0.694 175.831 176.519 0.009 0.000 1.217 288 W CA -0.357 56.979 57.345 -0.015 0.000 1.199 288 W CB 1.296 30.731 29.460 -0.041 0.000 1.202 288 W HN 0.043 nan 8.180 nan 0.000 0.528 289 G N 4.643 113.047 108.800 -0.660 0.000 2.588 289 G HA2 0.107 4.071 3.960 0.007 0.000 0.312 289 G HA3 0.107 4.071 3.960 0.007 0.000 0.312 289 G C 0.167 174.575 174.900 -0.818 0.000 1.257 289 G CA -0.452 44.346 45.100 -0.503 0.000 0.994 289 G HN 0.591 nan 8.290 nan 0.000 0.498 290 D N 1.667 121.771 120.400 -0.492 0.000 2.363 290 D HA -0.019 4.626 4.640 0.007 0.000 0.226 290 D C 1.824 178.033 176.300 -0.152 0.000 1.020 290 D CA 0.475 54.322 54.000 -0.256 0.000 0.892 290 D CB 0.044 40.898 40.800 0.090 0.000 0.900 290 D HN 0.394 nan 8.370 nan 0.000 0.531 291 G N 0.174 108.871 108.800 -0.173 0.000 2.572 291 G HA2 -0.055 3.909 3.960 0.007 0.000 0.216 291 G HA3 -0.055 3.909 3.960 0.007 0.000 0.216 291 G C 0.597 175.431 174.900 -0.109 0.000 1.133 291 G CA 0.031 45.069 45.100 -0.102 0.000 0.791 291 G HN 0.299 nan 8.290 nan 0.000 0.538 292 V N 2.538 122.343 119.914 -0.183 0.000 2.557 292 V HA 0.149 4.274 4.120 0.007 0.000 0.301 292 V C -1.653 174.392 176.094 -0.081 0.000 1.026 292 V CA -1.399 60.799 62.300 -0.169 0.000 1.137 292 V CB 1.175 32.803 31.823 -0.324 0.000 0.917 292 V HN 0.100 nan 8.190 nan 0.000 0.484 293 P HA 0.228 nan 4.420 nan 0.000 0.268 293 P C 0.435 177.738 177.300 0.004 0.000 1.208 293 P CA 1.247 64.332 63.100 -0.024 0.000 0.777 293 P CB 0.390 32.067 31.700 -0.037 0.000 0.875 294 M N 0.148 119.766 119.600 0.030 0.000 2.856 294 M HA -0.256 4.229 4.480 0.007 0.000 0.189 294 M C 1.378 177.830 176.300 0.253 0.000 0.612 294 M CA 1.890 57.233 55.300 0.072 0.000 0.673 294 M CB -2.976 29.602 32.600 -0.037 0.000 2.440 294 M HN 0.537 nan 8.290 nan 0.000 0.437 295 A N -0.505 122.461 122.820 0.245 0.000 2.024 295 A HA 0.234 4.559 4.320 0.007 0.000 0.220 295 A C 1.941 179.776 177.584 0.420 0.000 1.164 295 A CA 2.701 54.968 52.037 0.383 0.000 0.643 295 A CB -1.188 17.937 19.000 0.209 0.000 0.806 295 A HN 2.096 nan 8.150 nan 0.000 0.451 296 D N -1.318 119.235 120.400 0.256 0.000 2.350 296 D HA 0.372 5.017 4.640 0.007 0.000 0.213 296 D C 0.607 176.997 176.300 0.150 0.000 1.031 296 D CA 0.804 54.907 54.000 0.173 0.000 0.861 296 D CB -0.676 40.190 40.800 0.109 0.000 0.926 296 D HN 0.707 nan 8.370 nan 0.000 0.520 297 D N -0.570 119.947 120.400 0.195 0.000 2.412 297 D HA 0.530 5.174 4.640 0.007 0.000 0.224 297 D C 1.286 177.741 176.300 0.258 0.000 1.093 297 D CA 0.265 54.360 54.000 0.158 0.000 0.850 297 D CB 0.436 41.289 40.800 0.089 0.000 1.046 297 D HN 0.499 nan 8.370 nan 0.000 0.507 298 K N 0.353 120.864 120.400 0.184 0.000 2.283 298 K HA -0.070 4.255 4.320 0.007 0.000 0.202 298 K C 1.287 177.999 176.600 0.188 0.000 1.048 298 K CA 1.385 57.786 56.287 0.189 0.000 0.948 298 K CB -0.329 32.195 32.500 0.039 0.000 0.742 298 K HN 0.591 nan 8.250 nan 0.000 0.458 299 D N -0.102 120.375 120.400 0.129 0.000 2.363 299 D HA 0.095 4.740 4.640 0.007 0.000 0.226 299 D C 1.657 177.958 176.300 0.002 0.000 1.020 299 D CA 0.943 54.993 54.000 0.082 0.000 0.892 299 D CB 0.245 41.152 40.800 0.178 0.000 0.900 299 D HN 0.493 nan 8.370 nan 0.000 0.531 300 A N -0.318 122.441 122.820 -0.103 0.000 2.218 300 A HA 0.170 4.495 4.320 0.007 0.000 0.209 300 A C 0.293 177.415 177.584 -0.769 0.000 1.168 300 A CA 0.105 51.861 52.037 -0.468 0.000 0.804 300 A CB -0.090 18.503 19.000 -0.680 0.000 0.834 300 A HN 0.031 nan 8.150 nan 0.000 0.482 301 F N -1.401 118.538 119.950 -0.018 0.000 2.577 301 F HA 0.662 5.193 4.527 0.007 0.000 0.318 301 F C 0.668 176.433 175.800 -0.059 0.000 1.065 301 F CA -0.974 57.003 58.000 -0.039 0.000 0.929 301 F CB 1.434 40.441 39.000 0.012 0.000 1.237 301 F HN 0.051 nan 8.300 nan 0.000 0.468 302 A N 1.102 124.001 122.820 0.132 0.000 2.386 302 A HA 0.412 4.736 4.320 0.007 0.000 0.246 302 A C -0.226 177.304 177.584 -0.090 0.000 1.089 302 A CA -0.284 51.791 52.037 0.064 0.000 0.790 302 A CB 0.186 19.308 19.000 0.205 0.000 1.042 302 A HN 0.816 nan 8.150 nan 0.000 0.497 303 E N -0.653 119.484 120.200 -0.106 0.000 2.235 303 E HA 0.491 4.845 4.350 0.007 0.000 0.265 303 E C -1.550 174.968 176.600 -0.136 0.000 0.940 303 E CA -0.272 55.984 56.400 -0.241 0.000 0.819 303 E CB 1.640 31.270 29.700 -0.115 0.000 1.206 303 E HN 0.546 nan 8.360 nan 0.000 0.409 304 F N 1.396 121.220 119.950 -0.209 0.000 2.361 304 F HA 0.318 4.850 4.527 0.007 0.000 0.364 304 F C -0.158 175.561 175.800 -0.135 0.000 1.120 304 F CA -1.054 56.756 58.000 -0.317 0.000 1.102 304 F CB 1.084 39.380 39.000 -1.173 0.000 1.183 304 F HN 0.027 nan 8.300 nan 0.000 0.476 305 V N 2.976 122.998 119.914 0.180 0.000 2.435 305 V HA 0.384 4.509 4.120 0.007 0.000 0.290 305 V C -0.011 176.150 176.094 0.111 0.000 1.030 305 V CA -0.378 61.984 62.300 0.104 0.000 0.881 305 V CB 1.907 33.740 31.823 0.018 0.000 0.983 305 V HN 0.710 nan 8.190 nan 0.000 0.445 306 T N 4.150 118.777 114.554 0.122 0.000 2.829 306 T HA 0.815 5.169 4.350 0.007 0.000 0.280 306 T C -0.254 174.448 174.700 0.003 0.000 0.999 306 T CA -0.368 61.772 62.100 0.067 0.000 0.983 306 T CB 1.729 70.712 68.868 0.190 0.000 0.968 306 T HN 0.959 nan 8.240 nan 0.000 0.446 307 A N 2.638 125.394 122.820 -0.107 0.000 2.515 307 A HA 0.734 5.059 4.320 0.007 0.000 0.298 307 A C -1.306 176.282 177.584 0.008 0.000 1.059 307 A CA -0.850 51.174 52.037 -0.022 0.000 0.698 307 A CB 1.231 20.165 19.000 -0.110 0.000 1.289 307 A HN 0.882 nan 8.150 nan 0.000 0.404 308 H N 1.017 120.399 119.070 0.521 0.000 2.489 308 H HA 0.431 4.992 4.556 0.008 0.000 0.343 308 H C -0.364 175.204 175.328 0.400 0.000 1.086 308 H CA -0.582 55.747 56.048 0.468 0.000 1.198 308 H CB 1.829 31.756 29.762 0.275 0.000 1.490 308 H HN 0.693 nan 8.280 nan 0.000 0.504 309 R N 2.878 123.520 120.500 0.236 0.000 2.298 309 R HA 0.240 4.585 4.340 0.007 0.000 0.310 309 R C -0.453 175.768 176.300 -0.131 0.000 1.068 309 R CA -0.202 55.699 56.100 -0.333 0.000 0.957 309 R CB -0.121 29.849 30.300 -0.550 0.000 1.003 309 R HN 0.507 nan 8.270 nan 0.000 0.454 310 L N 0.000 121.120 121.223 -0.172 0.000 2.949 310 L HA 0.000 4.344 4.340 0.007 0.000 0.249 310 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 310 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502