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 1ry6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVVVRKRP LSELEKKKKD SDIITVKNNC TLYIDEPRYK VDMTKYIERH DATA SEQUENCE EFIVDKVFDD TVDNFTVYEN TIKPLIIDLY ENGCVCSCFA YGQTGSGKTY DATA SEQUENCE TMLGSQPYGQ SDTPGIFQYA AGDIFTFLNI YDKDNTKGIF ISFYEIYCGK DATA SEQUENCE LYDLLQXXXX XXXXXXXKKE VVVKDLKILR VLTKEELILK MIDGVLLRKI DATA SEQUENCE GVNSQNDESS RSHAILNIDL KDINKNTSLG KIAFIDLAGS ERGADTVSQN DATA SEQUENCE KQTQTDGANI NRSLLALKEC IRAMDSDKNH IPFRDSELTK VLRDIFVGKS DATA SEQUENCE KSIMIANISP TISCCEQTLN TLRYSSRVKN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 1.202 121.787 120.570 0.024 0.000 2.607 2 I HA 0.670 4.840 4.170 -0.001 0.000 0.290 2 I C -0.648 175.477 176.117 0.014 0.000 1.129 2 I CA -0.815 60.503 61.300 0.031 0.000 1.042 2 I CB 1.934 39.961 38.000 0.045 0.000 1.242 2 I HN 0.998 nan 8.210 nan 0.000 0.421 3 K N 6.370 126.782 120.400 0.021 0.000 2.159 3 K HA 0.672 4.991 4.320 -0.001 0.000 0.266 3 K C -1.730 174.885 176.600 0.026 0.000 0.975 3 K CA -0.545 55.749 56.287 0.012 0.000 0.865 3 K CB 1.735 34.240 32.500 0.009 0.000 1.087 3 K HN 0.421 nan 8.250 nan 0.000 0.446 4 V N 5.476 125.395 119.914 0.009 0.000 2.409 4 V HA 0.339 4.459 4.120 -0.001 0.000 0.291 4 V C -0.499 175.601 176.094 0.009 0.000 1.020 4 V CA -0.807 61.502 62.300 0.015 0.000 0.848 4 V CB 1.310 33.125 31.823 -0.014 0.000 0.990 4 V HN 0.635 nan 8.190 nan 0.000 0.430 5 V N 3.664 123.604 119.914 0.043 0.000 2.864 5 V HA 0.859 4.979 4.120 -0.001 0.000 0.314 5 V C -0.621 175.519 176.094 0.076 0.000 1.073 5 V CA -0.718 61.597 62.300 0.024 0.000 0.956 5 V CB 2.101 33.957 31.823 0.054 0.000 1.023 5 V HN 0.437 nan 8.190 nan 0.000 0.435 6 V N 3.844 123.783 119.914 0.043 0.000 2.513 6 V HA 0.644 4.764 4.120 -0.001 0.000 0.299 6 V C -0.009 176.189 176.094 0.174 0.000 1.035 6 V CA -0.634 61.719 62.300 0.087 0.000 0.889 6 V CB 1.710 33.545 31.823 0.021 0.000 0.988 6 V HN 1.047 nan 8.190 nan 0.000 0.440 7 R N 3.524 124.152 120.500 0.212 0.000 2.439 7 R HA 0.420 4.760 4.340 -0.001 0.000 0.310 7 R C -0.519 175.878 176.300 0.162 0.000 0.955 7 R CA -0.693 55.560 56.100 0.255 0.000 0.853 7 R CB 1.199 31.657 30.300 0.263 0.000 1.171 7 R HN 0.724 nan 8.270 nan 0.000 0.449 8 K N 5.139 125.625 120.400 0.144 0.000 2.276 8 K HA 0.144 4.464 4.320 -0.001 0.000 0.285 8 K C -0.302 176.353 176.600 0.092 0.000 1.062 8 K CA -0.540 55.806 56.287 0.099 0.000 0.918 8 K CB 0.667 33.218 32.500 0.085 0.000 1.055 8 K HN 0.655 nan 8.250 nan 0.000 0.477 9 R N 4.342 124.881 120.500 0.065 0.000 2.531 9 R HA 0.381 4.721 4.340 -0.001 0.000 0.273 9 R C -2.412 173.897 176.300 0.016 0.000 1.070 9 R CA -1.477 54.642 56.100 0.031 0.000 1.112 9 R CB 0.308 30.610 30.300 0.004 0.000 1.049 9 R HN 0.319 nan 8.270 nan 0.000 0.508 10 P HA 0.071 nan 4.420 nan 0.000 0.276 10 P C -0.278 177.014 177.300 -0.015 0.000 1.244 10 P CA -0.491 62.608 63.100 -0.002 0.000 0.801 10 P CB 0.624 32.319 31.700 -0.008 0.000 1.006 11 L N 0.988 122.209 121.223 -0.003 0.000 2.559 11 L HA -0.022 4.317 4.340 -0.001 0.000 0.282 11 L C 1.569 178.427 176.870 -0.020 0.000 1.232 11 L CA 0.295 55.131 54.840 -0.007 0.000 0.885 11 L CB -0.319 41.742 42.059 0.002 0.000 1.131 11 L HN 0.534 nan 8.230 nan 0.000 0.498 12 S N 1.817 117.502 115.700 -0.024 0.000 2.624 12 S HA 0.112 4.581 4.470 -0.001 0.000 0.263 12 S C 0.968 175.557 174.600 -0.018 0.000 1.287 12 S CA -0.800 57.382 58.200 -0.030 0.000 0.990 12 S CB 1.224 64.406 63.200 -0.030 0.000 0.950 12 S HN 0.581 nan 8.310 nan 0.000 0.561 13 E N 0.218 120.407 120.200 -0.019 0.000 2.070 13 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 13 E C 1.847 178.442 176.600 -0.009 0.000 1.004 13 E CA 1.228 57.621 56.400 -0.012 0.000 0.805 13 E CB -0.781 28.912 29.700 -0.012 0.000 0.744 13 E HN 0.682 nan 8.360 nan 0.000 0.451 14 L N 1.471 122.688 121.223 -0.010 0.000 2.046 14 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 14 L C 1.957 178.824 176.870 -0.005 0.000 1.077 14 L CA 1.857 56.693 54.840 -0.007 0.000 0.747 14 L CB -0.380 41.674 42.059 -0.008 0.000 0.896 14 L HN 0.017 nan 8.230 nan 0.000 0.432 15 E N -0.433 119.763 120.200 -0.006 0.000 2.110 15 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 15 E C 2.128 178.728 176.600 0.000 0.000 0.988 15 E CA 1.442 57.841 56.400 -0.002 0.000 0.804 15 E CB -0.037 29.662 29.700 -0.003 0.000 0.745 15 E HN 0.509 nan 8.360 nan 0.000 0.458 16 K N 0.729 121.129 120.400 -0.000 0.000 2.025 16 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 16 K C 2.127 178.728 176.600 0.002 0.000 1.049 16 K CA 1.036 57.324 56.287 0.002 0.000 0.933 16 K CB -0.026 32.475 32.500 0.001 0.000 0.714 16 K HN -0.084 nan 8.250 nan 0.000 0.438 17 K N 1.686 122.086 120.400 0.001 0.000 2.063 17 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 17 K C 1.324 177.925 176.600 0.002 0.000 1.048 17 K CA 1.619 57.906 56.287 0.001 0.000 0.928 17 K CB 0.087 32.587 32.500 -0.001 0.000 0.713 17 K HN -0.035 nan 8.250 nan 0.000 0.442 18 K N 0.629 121.030 120.400 0.002 0.000 2.555 18 K HA -0.029 4.291 4.320 -0.001 0.000 0.193 18 K C 0.022 176.625 176.600 0.004 0.000 1.032 18 K CA 0.251 56.539 56.287 0.003 0.000 1.004 18 K CB 0.140 32.641 32.500 0.002 0.000 0.804 18 K HN 0.066 nan 8.250 nan 0.000 0.496 19 K N 1.804 122.207 120.400 0.005 0.000 3.071 19 K HA -0.167 4.153 4.320 -0.001 0.000 0.262 19 K C -1.222 175.382 176.600 0.008 0.000 0.977 19 K CA 0.578 56.869 56.287 0.007 0.000 0.721 19 K CB -1.291 31.213 32.500 0.007 0.000 1.293 19 K HN 0.273 nan 8.250 nan 0.000 0.475 20 D N 0.182 120.587 120.400 0.007 0.000 2.449 20 D HA 0.047 4.686 4.640 -0.001 0.000 0.236 20 D C 0.254 176.561 176.300 0.012 0.000 1.149 20 D CA 0.375 54.381 54.000 0.009 0.000 0.878 20 D CB 0.674 41.479 40.800 0.008 0.000 1.198 20 D HN 0.259 nan 8.370 nan 0.000 0.446 21 S N 0.684 116.393 115.700 0.014 0.000 2.617 21 S HA 0.272 4.741 4.470 -0.001 0.000 0.283 21 S C -0.307 174.306 174.600 0.022 0.000 1.189 21 S CA -1.076 57.134 58.200 0.018 0.000 1.036 21 S CB 1.576 64.787 63.200 0.018 0.000 1.014 21 S HN 0.398 nan 8.310 nan 0.000 0.522 22 D N 1.208 121.623 120.400 0.027 0.000 2.313 22 D HA 0.213 4.852 4.640 -0.001 0.000 0.239 22 D C 0.652 176.977 176.300 0.042 0.000 1.142 22 D CA -0.768 53.253 54.000 0.034 0.000 0.847 22 D CB 0.405 41.226 40.800 0.035 0.000 1.082 22 D HN 0.619 nan 8.370 nan 0.000 0.480 23 I N 1.295 121.894 120.570 0.049 0.000 3.928 23 I HA 0.340 4.509 4.170 -0.001 0.000 0.335 23 I C -0.016 176.154 176.117 0.089 0.000 1.325 23 I CA -0.310 61.027 61.300 0.061 0.000 1.107 23 I CB 0.070 38.105 38.000 0.058 0.000 1.014 23 I HN 0.117 nan 8.210 nan 0.000 0.400 24 I N 1.634 122.256 120.570 0.086 0.000 2.339 24 I HA 0.324 4.494 4.170 -0.001 0.000 0.290 24 I C -0.401 175.780 176.117 0.108 0.000 0.994 24 I CA -0.257 61.105 61.300 0.104 0.000 1.191 24 I CB 1.788 39.836 38.000 0.080 0.000 1.343 24 I HN 0.009 nan 8.210 nan 0.000 0.458 25 T N 5.855 120.497 114.554 0.147 0.000 2.791 25 T HA 0.336 4.685 4.350 -0.001 0.000 0.288 25 T C -0.177 174.567 174.700 0.073 0.000 0.999 25 T CA -0.374 61.815 62.100 0.148 0.000 0.952 25 T CB 1.488 70.513 68.868 0.262 0.000 0.938 25 T HN 0.166 nan 8.240 nan 0.000 0.444 26 V N 5.437 125.373 119.914 0.036 0.000 2.368 26 V HA 0.258 4.378 4.120 -0.001 0.000 0.266 26 V C 1.526 177.594 176.094 -0.044 0.000 1.045 26 V CA -0.294 61.992 62.300 -0.024 0.000 0.899 26 V CB 1.087 32.915 31.823 0.008 0.000 1.006 26 V HN 0.823 nan 8.190 nan 0.000 0.470 27 K N 4.431 124.742 120.400 -0.150 0.000 2.021 27 K HA -0.016 4.304 4.320 -0.001 0.000 0.205 27 K C 0.688 177.255 176.600 -0.056 0.000 1.047 27 K CA 1.564 57.782 56.287 -0.114 0.000 0.943 27 K CB 0.324 32.646 32.500 -0.297 0.000 0.725 27 K HN 0.931 nan 8.250 nan 0.000 0.439 28 N N -2.323 116.329 118.700 -0.080 0.000 3.522 28 N HA -0.017 4.723 4.740 -0.001 0.000 0.328 28 N C 0.048 175.520 175.510 -0.062 0.000 1.623 28 N CA -0.681 52.339 53.050 -0.049 0.000 0.812 28 N CB -0.291 38.173 38.487 -0.039 0.000 2.008 28 N HN -0.199 nan 8.380 nan 0.000 0.601 29 N N -0.975 117.690 118.700 -0.057 0.000 2.184 29 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 29 N C -0.120 175.322 175.510 -0.112 0.000 1.011 29 N CA 1.620 54.621 53.050 -0.082 0.000 0.867 29 N CB -0.138 38.309 38.487 -0.066 0.000 0.993 29 N HN 0.550 nan 8.380 nan 0.000 0.433 30 C N -1.179 118.066 119.300 -0.091 0.000 3.724 30 C HA 0.306 4.766 4.460 -0.001 0.000 0.327 30 C C 0.230 175.174 174.990 -0.078 0.000 1.490 30 C CA -0.380 58.586 59.018 -0.085 0.000 1.825 30 C CB 0.214 27.916 27.740 -0.063 0.000 2.613 30 C HN 0.175 nan 8.230 nan 0.000 0.692 31 T N 2.375 116.866 114.554 -0.105 0.000 2.893 31 T HA 0.710 5.060 4.350 -0.001 0.000 0.293 31 T C -0.819 173.748 174.700 -0.222 0.000 1.027 31 T CA -0.281 61.729 62.100 -0.150 0.000 0.988 31 T CB 1.876 70.630 68.868 -0.190 0.000 1.043 31 T HN 0.362 nan 8.240 nan 0.000 0.461 32 L N -0.281 120.805 121.223 -0.229 0.000 2.465 32 L HA 0.835 5.174 4.340 -0.001 0.000 0.257 32 L C -2.021 174.743 176.870 -0.178 0.000 0.988 32 L CA -1.310 53.394 54.840 -0.227 0.000 0.827 32 L CB 1.661 43.700 42.059 -0.034 0.000 1.397 32 L HN 0.475 nan 8.230 nan 0.000 0.410 33 Y N 2.189 122.567 120.300 0.129 0.000 2.393 33 Y HA 0.666 5.215 4.550 -0.001 0.000 0.341 33 Y C -0.135 175.859 175.900 0.158 0.000 0.988 33 Y CA -1.212 56.972 58.100 0.140 0.000 1.078 33 Y CB 2.024 40.530 38.460 0.076 0.000 1.203 33 Y HN 0.324 nan 8.280 nan 0.000 0.453 34 I N 3.492 124.292 120.570 0.384 0.000 2.330 34 I HA 0.218 4.388 4.170 -0.001 0.000 0.289 34 I C -0.616 175.632 176.117 0.219 0.000 1.001 34 I CA -1.112 60.361 61.300 0.289 0.000 1.193 34 I CB 1.109 39.312 38.000 0.339 0.000 1.345 34 I HN 0.544 nan 8.210 nan 0.000 0.461 35 D N 6.272 126.750 120.400 0.130 0.000 2.456 35 D HA 0.182 4.822 4.640 -0.001 0.000 0.219 35 D C 0.448 176.764 176.300 0.027 0.000 1.126 35 D CA -0.177 53.847 54.000 0.040 0.000 0.890 35 D CB 0.805 41.615 40.800 0.016 0.000 1.025 35 D HN 0.567 nan 8.370 nan 0.000 0.511 36 E N 1.299 121.507 120.200 0.014 0.000 2.167 36 E HA 0.432 4.781 4.350 -0.001 0.000 0.284 36 E C -2.592 173.946 176.600 -0.103 0.000 1.016 36 E CA -2.052 54.354 56.400 0.010 0.000 0.817 36 E CB 1.066 30.836 29.700 0.116 0.000 1.080 36 E HN -0.023 nan 8.360 nan 0.000 0.397 37 P HA 0.152 nan 4.420 nan 0.000 0.276 37 P C -0.871 176.332 177.300 -0.161 0.000 1.243 37 P CA -0.308 62.714 63.100 -0.130 0.000 0.768 37 P CB 0.721 32.388 31.700 -0.056 0.000 0.856 38 R N 1.539 121.852 120.500 -0.311 0.000 2.888 38 R HA 0.699 5.039 4.340 -0.001 0.000 0.266 38 R C -0.716 175.560 176.300 -0.040 0.000 1.020 38 R CA -0.720 55.239 56.100 -0.235 0.000 0.963 38 R CB 1.705 31.760 30.300 -0.408 0.000 1.197 38 R HN 0.473 nan 8.270 nan 0.000 0.481 39 Y N -0.367 119.996 120.300 0.105 0.000 2.646 39 Y HA 0.605 5.155 4.550 -0.001 0.000 0.334 39 Y C 0.004 176.027 175.900 0.205 0.000 1.004 39 Y CA -0.850 57.360 58.100 0.182 0.000 1.301 39 Y CB 0.932 39.449 38.460 0.095 0.000 1.093 39 Y HN 0.745 nan 8.280 nan 0.000 0.530 40 K N -0.075 120.503 120.400 0.296 0.000 2.352 40 K HA 0.857 5.176 4.320 -0.001 0.000 0.240 40 K C 0.857 177.468 176.600 0.019 0.000 1.017 40 K CA -0.160 56.224 56.287 0.162 0.000 0.851 40 K CB 1.233 33.877 32.500 0.239 0.000 1.261 40 K HN 1.994 nan 8.250 nan 0.000 0.451 41 V N 0.083 119.999 119.914 0.003 0.000 3.191 41 V HA -0.330 3.790 4.120 -0.001 0.000 0.181 41 V C 0.527 176.612 176.094 -0.016 0.000 0.444 41 V CA 3.684 65.969 62.300 -0.025 0.000 1.114 41 V CB -1.458 30.323 31.823 -0.071 0.000 1.275 41 V HN 1.490 nan 8.190 nan 0.000 1.153 42 D N -3.342 117.060 120.400 0.004 0.000 1.858 42 D HA 0.391 5.031 4.640 -0.001 0.000 0.069 42 D C 0.388 176.701 176.300 0.022 0.000 1.447 42 D CA 1.413 55.416 54.000 0.006 0.000 0.518 42 D CB -0.118 40.678 40.800 -0.006 0.000 3.280 42 D HN 1.740 nan 8.370 nan 0.000 0.191 43 M N 0.397 120.016 119.600 0.031 0.000 5.595 43 M HA 0.423 4.902 4.480 -0.001 0.000 0.650 43 M C -0.847 175.484 176.300 0.051 0.000 2.309 43 M CA 0.243 55.571 55.300 0.047 0.000 0.277 43 M CB -1.157 31.463 32.600 0.034 0.000 3.061 43 M HN 0.594 nan 8.290 nan 0.000 0.701 44 T N -0.147 114.449 114.554 0.070 0.000 2.903 44 T HA 0.938 5.287 4.350 -0.001 0.000 0.299 44 T C 0.228 175.015 174.700 0.146 0.000 1.093 44 T CA -0.223 61.922 62.100 0.075 0.000 1.002 44 T CB 1.688 70.579 68.868 0.039 0.000 1.127 44 T HN 1.609 nan 8.240 nan 0.000 0.488 45 K N 1.334 121.808 120.400 0.122 0.000 2.383 45 K HA 0.564 4.884 4.320 -0.001 0.000 0.286 45 K C -0.553 176.185 176.600 0.229 0.000 1.051 45 K CA -0.219 56.151 56.287 0.139 0.000 0.974 45 K CB -0.672 31.870 32.500 0.070 0.000 0.968 45 K HN 0.887 nan 8.250 nan 0.000 0.475 46 Y N -1.458 118.841 120.300 -0.002 0.000 2.689 46 Y HA 0.712 5.262 4.550 -0.001 0.000 0.333 46 Y C -0.719 175.173 175.900 -0.012 0.000 1.190 46 Y CA -2.042 56.052 58.100 -0.010 0.000 1.063 46 Y CB 1.149 39.600 38.460 -0.014 0.000 1.294 46 Y HN 0.526 nan 8.280 nan 0.000 0.466 47 I N -0.237 120.265 120.570 -0.114 0.000 2.389 47 I HA 0.506 4.676 4.170 -0.001 0.000 0.288 47 I C -0.753 175.242 176.117 -0.204 0.000 0.999 47 I CA -0.789 60.384 61.300 -0.212 0.000 1.129 47 I CB 1.866 39.812 38.000 -0.091 0.000 1.288 47 I HN 0.746 nan 8.210 nan 0.000 0.444 48 E N 5.918 125.928 120.200 -0.317 0.000 2.194 48 E HA 0.290 4.640 4.350 -0.001 0.000 0.284 48 E C -0.555 175.838 176.600 -0.345 0.000 1.035 48 E CA -0.807 55.424 56.400 -0.282 0.000 0.836 48 E CB 0.918 30.430 29.700 -0.313 0.000 1.070 48 E HN 0.663 nan 8.360 nan 0.000 0.401 49 R N 4.292 124.617 120.500 -0.292 0.000 2.202 49 R HA 0.149 4.489 4.340 -0.001 0.000 0.334 49 R C -0.824 175.302 176.300 -0.290 0.000 1.036 49 R CA -0.414 55.547 56.100 -0.232 0.000 0.878 49 R CB 0.409 30.582 30.300 -0.213 0.000 1.067 49 R HN 0.548 nan 8.270 nan 0.000 0.457 50 H N 3.173 122.287 119.070 0.073 0.000 2.504 50 H HA 0.131 4.687 4.556 -0.001 0.000 0.322 50 H C -0.677 174.690 175.328 0.065 0.000 1.055 50 H CA -0.499 55.561 56.048 0.020 0.000 1.231 50 H CB 1.569 31.410 29.762 0.133 0.000 1.417 50 H HN 0.629 nan 8.280 nan 0.000 0.472 51 E N 3.672 123.883 120.200 0.018 0.000 2.191 51 E HA 0.380 4.730 4.350 -0.001 0.000 0.278 51 E C -1.276 175.151 176.600 -0.289 0.000 0.972 51 E CA -0.550 55.910 56.400 0.100 0.000 0.804 51 E CB 0.819 30.648 29.700 0.216 0.000 1.110 51 E HN 0.270 nan 8.360 nan 0.000 0.394 52 F N 3.408 123.391 119.950 0.055 0.000 2.576 52 F HA 0.516 5.043 4.527 -0.001 0.000 0.313 52 F C -0.212 175.568 175.800 -0.034 0.000 1.078 52 F CA -0.777 57.233 58.000 0.016 0.000 0.921 52 F CB 1.586 40.596 39.000 0.018 0.000 1.232 52 F HN 0.319 nan 8.300 nan 0.000 0.459 53 I N 3.824 124.482 120.570 0.146 0.000 2.447 53 I HA 0.635 4.805 4.170 -0.001 0.000 0.287 53 I C -0.767 175.379 176.117 0.049 0.000 1.023 53 I CA -0.930 60.401 61.300 0.051 0.000 1.083 53 I CB 1.714 39.721 38.000 0.012 0.000 1.245 53 I HN 0.453 nan 8.210 nan 0.000 0.434 54 V N 1.018 120.938 119.914 0.010 0.000 3.119 54 V HA 0.540 4.659 4.120 -0.001 0.000 0.311 54 V C 0.309 176.379 176.094 -0.040 0.000 1.259 54 V CA -0.603 61.691 62.300 -0.009 0.000 1.067 54 V CB 1.701 33.517 31.823 -0.013 0.000 1.123 54 V HN 0.555 nan 8.190 nan 0.000 0.463 55 D N 0.252 120.624 120.400 -0.047 0.000 2.097 55 D HA -0.003 4.637 4.640 -0.001 0.000 0.195 55 D C 0.536 176.773 176.300 -0.105 0.000 0.989 55 D CA 2.009 55.972 54.000 -0.061 0.000 0.827 55 D CB 0.244 41.016 40.800 -0.047 0.000 0.966 55 D HN 0.619 nan 8.370 nan 0.000 0.456 56 K N -0.417 119.889 120.400 -0.157 0.000 2.542 56 K HA 0.399 4.719 4.320 -0.001 0.000 0.259 56 K C -1.892 174.498 176.600 -0.350 0.000 0.932 56 K CA -0.483 55.630 56.287 -0.290 0.000 0.820 56 K CB 2.479 34.732 32.500 -0.412 0.000 1.345 56 K HN -0.294 nan 8.250 nan 0.000 0.432 57 V N 3.842 123.540 119.914 -0.362 0.000 2.540 57 V HA 0.544 4.664 4.120 -0.001 0.000 0.302 57 V C -1.071 174.828 176.094 -0.324 0.000 1.035 57 V CA -0.765 61.376 62.300 -0.265 0.000 0.873 57 V CB 1.269 33.026 31.823 -0.111 0.000 0.992 57 V HN 0.566 nan 8.190 nan 0.000 0.428 58 F N 3.547 123.516 119.950 0.031 0.000 2.427 58 F HA 0.478 5.005 4.527 -0.001 0.000 0.346 58 F C 0.579 176.405 175.800 0.043 0.000 1.120 58 F CA -1.195 56.829 58.000 0.040 0.000 1.033 58 F CB 1.144 40.177 39.000 0.055 0.000 1.126 58 F HN 0.710 nan 8.300 nan 0.000 0.462 59 D N 0.731 121.258 120.400 0.211 0.000 2.414 59 D HA 0.015 4.655 4.640 -0.001 0.000 0.259 59 D C 0.731 177.115 176.300 0.141 0.000 1.269 59 D CA -0.391 53.693 54.000 0.141 0.000 1.028 59 D CB 0.399 41.256 40.800 0.096 0.000 1.093 59 D HN 0.533 nan 8.370 nan 0.000 0.545 60 D N -2.431 118.029 120.400 0.100 0.000 2.363 60 D HA -0.109 4.531 4.640 -0.001 0.000 0.226 60 D C 1.380 177.728 176.300 0.079 0.000 1.020 60 D CA 1.085 55.135 54.000 0.083 0.000 0.892 60 D CB -0.743 40.092 40.800 0.057 0.000 0.900 60 D HN 0.458 nan 8.370 nan 0.000 0.531 61 T N -2.877 111.730 114.554 0.088 0.000 3.044 61 T HA 0.180 4.529 4.350 -0.001 0.000 0.250 61 T C 0.758 175.517 174.700 0.098 0.000 1.081 61 T CA -0.393 61.758 62.100 0.084 0.000 1.040 61 T CB -0.274 68.639 68.868 0.075 0.000 0.962 61 T HN -0.063 nan 8.240 nan 0.000 0.506 62 V N 4.557 124.539 119.914 0.114 0.000 2.508 62 V HA 0.309 4.428 4.120 -0.001 0.000 0.281 62 V C 0.370 176.509 176.094 0.074 0.000 1.041 62 V CA -1.013 61.345 62.300 0.096 0.000 1.016 62 V CB 0.292 32.182 31.823 0.111 0.000 0.984 62 V HN 0.614 nan 8.190 nan 0.000 0.478 63 D N 4.048 124.498 120.400 0.083 0.000 2.423 63 D HA 0.118 4.757 4.640 -0.001 0.000 0.255 63 D C 0.777 177.125 176.300 0.080 0.000 1.174 63 D CA -0.692 53.382 54.000 0.123 0.000 1.008 63 D CB 0.485 41.376 40.800 0.152 0.000 1.101 63 D HN 0.194 nan 8.370 nan 0.000 0.516 64 N N -0.576 118.201 118.700 0.128 0.000 2.188 64 N HA -0.111 4.629 4.740 -0.001 0.000 0.184 64 N C 1.306 176.907 175.510 0.152 0.000 1.018 64 N CA 0.484 53.597 53.050 0.105 0.000 0.858 64 N CB -0.605 37.934 38.487 0.087 0.000 0.989 64 N HN 0.483 nan 8.380 nan 0.000 0.426 65 F N 1.969 121.928 119.950 0.014 0.000 2.126 65 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 65 F C 2.135 177.851 175.800 -0.141 0.000 1.096 65 F CA 1.329 59.142 58.000 -0.312 0.000 1.255 65 F CB -0.657 38.109 39.000 -0.390 0.000 0.997 65 F HN -0.053 nan 8.300 nan 0.000 0.479 66 T N 0.073 114.563 114.554 -0.107 0.000 2.821 66 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 66 T C 2.186 176.706 174.700 -0.301 0.000 1.046 66 T CA 1.492 63.482 62.100 -0.184 0.000 1.139 66 T CB -0.595 68.264 68.868 -0.015 0.000 0.871 66 T HN 0.139 nan 8.240 nan 0.000 0.454 67 V N 0.758 120.451 119.914 -0.368 0.000 2.295 67 V HA -0.187 3.932 4.120 -0.001 0.000 0.246 67 V C 2.032 177.972 176.094 -0.256 0.000 1.049 67 V CA 1.750 63.738 62.300 -0.519 0.000 1.024 67 V CB -0.787 30.743 31.823 -0.488 0.000 0.648 67 V HN 0.521 nan 8.190 nan 0.000 0.447 68 Y N 1.401 121.545 120.300 -0.261 0.000 2.128 68 Y HA -0.239 4.311 4.550 -0.001 0.000 0.284 68 Y C 2.591 178.338 175.900 -0.255 0.000 1.154 68 Y CA 2.087 60.067 58.100 -0.199 0.000 1.149 68 Y CB -0.261 38.086 38.460 -0.190 0.000 0.976 68 Y HN 0.233 nan 8.280 nan 0.000 0.505 69 E N 0.202 119.986 120.200 -0.692 0.000 2.150 69 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 69 E C 1.836 178.201 176.600 -0.391 0.000 0.985 69 E CA 0.967 56.978 56.400 -0.649 0.000 0.814 69 E CB -0.329 29.023 29.700 -0.580 0.000 0.752 69 E HN 0.638 nan 8.360 nan 0.000 0.466 70 N N 0.014 118.564 118.700 -0.251 0.000 2.250 70 N HA -0.071 4.669 4.740 -0.001 0.000 0.181 70 N C 1.903 177.378 175.510 -0.059 0.000 1.017 70 N CA 1.806 54.815 53.050 -0.069 0.000 0.866 70 N CB 0.240 38.810 38.487 0.139 0.000 0.985 70 N HN 0.286 nan 8.380 nan 0.000 0.429 71 T N -1.784 112.714 114.554 -0.094 0.000 3.045 71 T HA 0.209 4.559 4.350 -0.001 0.000 0.239 71 T C 1.829 176.465 174.700 -0.107 0.000 1.008 71 T CA 0.096 62.175 62.100 -0.035 0.000 1.143 71 T CB 0.110 69.015 68.868 0.062 0.000 0.894 71 T HN -0.117 nan 8.240 nan 0.000 0.451 72 I N 1.096 121.529 120.570 -0.228 0.000 3.172 72 I HA 0.299 4.469 4.170 -0.001 0.000 0.278 72 I C 2.423 178.380 176.117 -0.267 0.000 1.174 72 I CA 0.499 61.702 61.300 -0.162 0.000 1.445 72 I CB -0.834 37.211 38.000 0.075 0.000 1.175 72 I HN 0.261 nan 8.210 nan 0.000 0.447 73 K N 1.841 121.874 120.400 -0.611 0.000 2.074 73 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 73 K C -0.630 175.880 176.600 -0.150 0.000 1.048 73 K CA 1.874 57.946 56.287 -0.359 0.000 0.926 73 K CB -0.775 31.478 32.500 -0.411 0.000 0.713 73 K HN 0.142 nan 8.250 nan 0.000 0.444 74 P HA -0.144 nan 4.420 nan 0.000 0.218 74 P C 1.117 178.354 177.300 -0.104 0.000 1.148 74 P CA 1.150 64.191 63.100 -0.097 0.000 0.822 74 P CB 0.019 31.669 31.700 -0.082 0.000 0.784 75 L N -1.536 119.621 121.223 -0.111 0.000 2.056 75 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 75 L C 2.414 179.203 176.870 -0.135 0.000 1.078 75 L CA 1.275 56.043 54.840 -0.119 0.000 0.749 75 L CB -0.770 41.214 42.059 -0.126 0.000 0.901 75 L HN -0.079 nan 8.230 nan 0.000 0.433 76 I N -0.143 120.363 120.570 -0.106 0.000 2.315 76 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 76 I C 2.424 178.360 176.117 -0.302 0.000 1.117 76 I CA 1.321 62.548 61.300 -0.121 0.000 1.404 76 I CB -0.131 37.874 38.000 0.009 0.000 1.071 76 I HN 0.174 nan 8.210 nan 0.000 0.419 77 I N 0.714 121.089 120.570 -0.325 0.000 2.226 77 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 77 I C 2.080 178.058 176.117 -0.233 0.000 1.100 77 I CA 1.388 62.466 61.300 -0.371 0.000 1.374 77 I CB -0.462 37.451 38.000 -0.145 0.000 1.057 77 I HN 0.238 nan 8.210 nan 0.000 0.413 78 D N 0.817 121.115 120.400 -0.170 0.000 2.123 78 D HA -0.197 4.442 4.640 -0.001 0.000 0.196 78 D C 2.160 178.348 176.300 -0.186 0.000 0.992 78 D CA 1.109 55.023 54.000 -0.143 0.000 0.833 78 D CB -0.392 40.335 40.800 -0.121 0.000 0.954 78 D HN 0.295 nan 8.370 nan 0.000 0.455 79 L N -0.449 120.632 121.223 -0.236 0.000 1.971 79 L HA -0.281 4.059 4.340 -0.001 0.000 0.215 79 L C 2.343 178.960 176.870 -0.421 0.000 1.072 79 L CA 1.563 56.209 54.840 -0.324 0.000 0.758 79 L CB -0.249 41.584 42.059 -0.377 0.000 0.889 79 L HN 0.032 nan 8.230 nan 0.000 0.433 80 Y N 0.093 120.115 120.300 -0.462 0.000 2.220 80 Y HA -0.171 4.379 4.550 -0.001 0.000 0.291 80 Y C 2.635 178.179 175.900 -0.594 0.000 1.129 80 Y CA 1.643 59.332 58.100 -0.685 0.000 1.161 80 Y CB -0.054 37.809 38.460 -0.995 0.000 0.997 80 Y HN 0.271 nan 8.280 nan 0.000 0.522 81 E N -0.612 119.465 120.200 -0.204 0.000 2.112 81 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 81 E C 1.007 177.589 176.600 -0.030 0.000 0.979 81 E CA 0.969 57.356 56.400 -0.022 0.000 0.814 81 E CB 0.031 29.751 29.700 0.034 0.000 0.762 81 E HN 0.456 nan 8.360 nan 0.000 0.460 82 N N -1.104 117.544 118.700 -0.086 0.000 2.181 82 N HA 0.065 4.805 4.740 -0.001 0.000 0.207 82 N C 0.738 176.193 175.510 -0.090 0.000 1.182 82 N CA 0.789 53.799 53.050 -0.067 0.000 0.893 82 N CB 1.781 40.232 38.487 -0.060 0.000 1.032 82 N HN 0.190 nan 8.380 nan 0.000 0.513 83 G N 1.406 110.122 108.800 -0.140 0.000 2.160 83 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.251 83 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.251 83 G C 0.344 175.157 174.900 -0.144 0.000 1.008 83 G CA 0.280 45.290 45.100 -0.150 0.000 0.724 83 G HN 0.461 nan 8.290 nan 0.000 0.514 84 C N 0.449 119.660 119.300 -0.149 0.000 2.642 84 C HA 0.434 4.893 4.460 -0.001 0.000 0.420 84 C C 1.406 176.304 174.990 -0.154 0.000 1.349 84 C CA -0.055 58.882 59.018 -0.135 0.000 1.821 84 C CB -0.063 27.599 27.740 -0.130 0.000 2.637 84 C HN 0.564 nan 8.230 nan 0.000 0.605 85 V N 6.956 126.788 119.914 -0.136 0.000 2.427 85 V HA 0.293 4.412 4.120 -0.001 0.000 0.268 85 V C 0.424 176.422 176.094 -0.159 0.000 1.046 85 V CA -0.041 62.170 62.300 -0.148 0.000 0.970 85 V CB 0.055 31.798 31.823 -0.134 0.000 1.001 85 V HN 1.076 nan 8.190 nan 0.000 0.476 86 C N 3.802 122.988 119.300 -0.190 0.000 2.779 86 C HA 0.931 5.391 4.460 -0.001 0.000 0.314 86 C C 0.188 175.011 174.990 -0.277 0.000 1.231 86 C CA -0.713 58.179 59.018 -0.209 0.000 1.652 86 C CB 1.709 29.320 27.740 -0.215 0.000 2.198 86 C HN 0.924 nan 8.230 nan 0.000 0.483 87 S N -0.356 115.170 115.700 -0.290 0.000 2.550 87 S HA 0.722 5.191 4.470 -0.001 0.000 0.270 87 S C -1.280 173.093 174.600 -0.378 0.000 1.145 87 S CA -0.610 57.342 58.200 -0.414 0.000 0.852 87 S CB 1.270 64.212 63.200 -0.430 0.000 1.119 87 S HN 1.192 nan 8.310 nan 0.000 0.465 88 C N 3.274 122.260 119.300 -0.523 0.000 2.432 88 C HA 0.775 5.234 4.460 -0.001 0.000 0.334 88 C C -1.469 173.356 174.990 -0.275 0.000 1.155 88 C CA -0.703 58.146 59.018 -0.282 0.000 1.335 88 C CB -1.120 26.462 27.740 -0.264 0.000 1.964 88 C HN 0.768 nan 8.230 nan 0.000 0.444 89 F N 4.381 124.353 119.950 0.037 0.000 2.404 89 F HA 0.618 5.145 4.527 -0.001 0.000 0.339 89 F C 0.825 176.711 175.800 0.143 0.000 1.105 89 F CA -0.167 57.890 58.000 0.095 0.000 1.087 89 F CB 1.417 40.488 39.000 0.118 0.000 1.143 89 F HN 0.785 nan 8.300 nan 0.000 0.491 90 A N 4.133 127.142 122.820 0.314 0.000 2.271 90 A HA 0.570 4.890 4.320 -0.001 0.000 0.317 90 A C -1.799 175.954 177.584 0.282 0.000 1.245 90 A CA -0.482 51.714 52.037 0.266 0.000 0.857 90 A CB 0.165 19.275 19.000 0.184 0.000 1.175 90 A HN 0.729 nan 8.150 nan 0.000 0.512 91 Y N 1.883 122.265 120.300 0.137 0.000 2.425 91 Y HA 0.645 5.194 4.550 -0.001 0.000 0.344 91 Y C 0.320 176.243 175.900 0.037 0.000 0.969 91 Y CA 0.504 58.645 58.100 0.069 0.000 1.052 91 Y CB 1.967 40.449 38.460 0.037 0.000 1.215 91 Y HN 1.368 nan 8.280 nan 0.000 0.451 92 G N 4.087 112.634 108.800 -0.422 0.000 2.368 92 G HA2 0.170 4.129 3.960 -0.001 0.000 0.302 92 G HA3 0.170 4.129 3.960 -0.001 0.000 0.302 92 G C -1.876 172.883 174.900 -0.235 0.000 1.329 92 G CA -0.758 44.202 45.100 -0.232 0.000 0.935 92 G HN 0.882 nan 8.290 nan 0.000 0.590 93 Q N -0.498 119.231 119.800 -0.119 0.000 2.368 93 Q HA 0.594 4.934 4.340 -0.001 0.000 0.237 93 Q C 0.020 175.984 176.000 -0.060 0.000 0.987 93 Q CA 0.006 55.751 55.803 -0.096 0.000 0.896 93 Q CB 0.523 29.229 28.738 -0.052 0.000 1.241 93 Q HN 0.434 nan 8.270 nan 0.000 0.485 94 T N 1.326 115.849 114.554 -0.051 0.000 2.908 94 T HA 0.301 4.651 4.350 -0.001 0.000 0.301 94 T C 1.059 175.753 174.700 -0.009 0.000 1.019 94 T CA 0.943 63.028 62.100 -0.025 0.000 1.152 94 T CB 0.123 68.977 68.868 -0.023 0.000 0.966 94 T HN 1.001 nan 8.240 nan 0.000 0.540 95 G N 2.206 111.009 108.800 0.006 0.000 2.175 95 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.244 95 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.244 95 G C 1.074 175.984 174.900 0.016 0.000 0.982 95 G CA 0.537 45.644 45.100 0.011 0.000 0.641 95 G HN 1.016 nan 8.290 nan 0.000 0.527 96 S N -0.313 115.400 115.700 0.021 0.000 2.562 96 S HA 0.431 4.901 4.470 -0.001 0.000 0.221 96 S C 2.021 176.658 174.600 0.062 0.000 0.975 96 S CA 1.342 59.562 58.200 0.034 0.000 0.918 96 S CB 0.357 63.576 63.200 0.032 0.000 0.772 96 S HN 2.354 nan 8.310 nan 0.000 0.531 97 G N 1.265 110.114 108.800 0.081 0.000 2.154 97 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.186 97 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.186 97 G C 0.690 175.696 174.900 0.177 0.000 1.000 97 G CA 0.168 45.355 45.100 0.145 0.000 0.664 97 G HN 0.465 nan 8.290 nan 0.000 0.513 98 K N -0.235 120.239 120.400 0.124 0.000 2.009 98 K HA -0.073 4.247 4.320 -0.001 0.000 0.210 98 K C 2.515 179.177 176.600 0.104 0.000 1.049 98 K CA 1.921 58.277 56.287 0.115 0.000 0.929 98 K CB -0.312 32.238 32.500 0.083 0.000 0.714 98 K HN 0.312 nan 8.250 nan 0.000 0.440 99 T N 0.372 114.985 114.554 0.099 0.000 2.857 99 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 99 T C 1.580 176.340 174.700 0.100 0.000 1.048 99 T CA 1.044 63.180 62.100 0.060 0.000 1.139 99 T CB -0.340 68.569 68.868 0.069 0.000 0.874 99 T HN 0.274 nan 8.240 nan 0.000 0.455 100 Y N 2.130 122.474 120.300 0.074 0.000 2.181 100 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 100 Y C 2.509 178.454 175.900 0.075 0.000 1.146 100 Y CA 1.523 59.679 58.100 0.094 0.000 1.164 100 Y CB -0.795 37.717 38.460 0.086 0.000 0.982 100 Y HN 0.098 nan 8.280 nan 0.000 0.515 101 T N 0.999 115.603 114.554 0.083 0.000 2.720 101 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 101 T C 1.858 176.531 174.700 -0.046 0.000 1.037 101 T CA 1.851 63.952 62.100 0.002 0.000 1.144 101 T CB -0.198 68.742 68.868 0.119 0.000 0.864 101 T HN 0.297 nan 8.240 nan 0.000 0.444 102 M N -0.047 119.538 119.600 -0.025 0.000 2.200 102 M HA 0.199 4.679 4.480 -0.001 0.000 0.265 102 M C 1.833 178.065 176.300 -0.112 0.000 1.066 102 M CA 1.378 56.648 55.300 -0.050 0.000 1.127 102 M CB -0.606 31.948 32.600 -0.076 0.000 1.379 102 M HN 0.228 nan 8.290 nan 0.000 0.420 103 L N -1.788 119.337 121.223 -0.163 0.000 3.039 103 L HA 0.321 4.660 4.340 -0.001 0.000 0.269 103 L C 0.913 177.732 176.870 -0.084 0.000 1.169 103 L CA 0.110 54.844 54.840 -0.177 0.000 0.986 103 L CB 0.813 42.624 42.059 -0.414 0.000 1.377 103 L HN 0.481 nan 8.230 nan 0.000 0.575 104 G N 0.966 109.662 108.800 -0.173 0.000 2.568 104 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.222 104 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.222 104 G C -0.136 174.858 174.900 0.156 0.000 1.321 104 G CA -0.139 44.833 45.100 -0.213 0.000 0.893 104 G HN 0.349 nan 8.290 nan 0.000 0.569 105 S N -0.479 115.339 115.700 0.197 0.000 2.646 105 S HA 0.679 5.149 4.470 -0.001 0.000 0.276 105 S C 0.147 174.749 174.600 0.003 0.000 1.222 105 S CA 0.007 58.337 58.200 0.218 0.000 1.014 105 S CB 1.723 65.048 63.200 0.208 0.000 0.991 105 S HN 0.850 nan 8.310 nan 0.000 0.533 106 Q N 1.072 120.771 119.800 -0.169 0.000 2.306 106 Q HA 0.404 4.744 4.340 -0.001 0.000 0.241 106 Q C -2.276 173.594 176.000 -0.216 0.000 0.948 106 Q CA -1.893 53.641 55.803 -0.449 0.000 0.886 106 Q CB 0.184 28.651 28.738 -0.451 0.000 1.227 106 Q HN 0.529 nan 8.270 nan 0.000 0.457 107 P HA -0.002 nan 4.420 nan 0.000 0.271 107 P C -1.348 175.817 177.300 -0.225 0.000 1.216 107 P CA 0.097 63.031 63.100 -0.277 0.000 0.776 107 P CB 0.219 31.838 31.700 -0.136 0.000 0.881 108 Y N 0.895 121.190 120.300 -0.008 0.000 2.544 108 Y HA 0.311 4.861 4.550 -0.001 0.000 0.330 108 Y C 2.025 177.910 175.900 -0.025 0.000 1.136 108 Y CA 0.881 58.970 58.100 -0.019 0.000 1.417 108 Y CB -0.074 38.374 38.460 -0.021 0.000 1.229 108 Y HN 0.792 nan 8.280 nan 0.000 0.532 109 G N 1.932 110.797 108.800 0.109 0.000 2.217 109 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.246 109 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.246 109 G C 0.838 175.743 174.900 0.007 0.000 0.990 109 G CA 0.697 45.821 45.100 0.040 0.000 0.627 109 G HN 0.618 nan 8.290 nan 0.000 0.522 110 Q N 0.212 120.012 119.800 -0.000 0.000 2.387 110 Q HA 0.393 4.733 4.340 -0.001 0.000 0.212 110 Q C 1.763 177.753 176.000 -0.018 0.000 0.925 110 Q CA 0.894 56.688 55.803 -0.016 0.000 0.901 110 Q CB 0.213 28.935 28.738 -0.026 0.000 1.020 110 Q HN 0.667 nan 8.270 nan 0.000 0.545 111 S N 1.442 117.132 115.700 -0.017 0.000 2.559 111 S HA -0.081 4.388 4.470 -0.001 0.000 0.282 111 S C 0.408 175.005 174.600 -0.006 0.000 1.336 111 S CA 0.277 58.472 58.200 -0.008 0.000 1.037 111 S CB 0.534 63.733 63.200 -0.001 0.000 0.853 111 S HN 0.467 nan 8.310 nan 0.000 0.523 112 D N 1.687 122.089 120.400 0.002 0.000 2.319 112 D HA 0.079 4.719 4.640 -0.001 0.000 0.230 112 D C -0.116 176.192 176.300 0.014 0.000 1.094 112 D CA -0.025 53.975 54.000 0.001 0.000 0.856 112 D CB -0.387 40.417 40.800 0.007 0.000 0.915 112 D HN 0.327 nan 8.370 nan 0.000 0.517 113 T N 3.012 117.579 114.554 0.021 0.000 3.150 113 T HA 0.315 4.664 4.350 -0.001 0.000 0.383 113 T C -2.634 172.047 174.700 -0.032 0.000 1.313 113 T CA -1.243 60.879 62.100 0.038 0.000 1.235 113 T CB 1.896 70.831 68.868 0.112 0.000 1.088 113 T HN 0.083 nan 8.240 nan 0.000 0.556 114 P HA 0.392 nan 4.420 nan 0.000 0.274 114 P C 0.458 177.609 177.300 -0.249 0.000 1.256 114 P CA -0.129 62.830 63.100 -0.236 0.000 0.795 114 P CB 0.814 32.224 31.700 -0.484 0.000 1.038 115 G N -0.354 108.294 108.800 -0.255 0.000 2.642 115 G HA2 0.401 4.361 3.960 -0.001 0.000 0.291 115 G HA3 0.401 4.361 3.960 -0.001 0.000 0.291 115 G C 1.057 175.900 174.900 -0.095 0.000 1.345 115 G CA -0.851 44.140 45.100 -0.181 0.000 1.043 115 G HN 0.562 nan 8.290 nan 0.000 0.528 116 I N -2.730 117.868 120.570 0.046 0.000 2.493 116 I HA 0.039 4.208 4.170 -0.001 0.000 0.254 116 I C 2.122 178.244 176.117 0.008 0.000 1.160 116 I CA 1.191 62.598 61.300 0.178 0.000 1.445 116 I CB -0.236 37.928 38.000 0.273 0.000 1.086 116 I HN 0.318 nan 8.210 nan 0.000 0.433 117 F N 2.316 122.107 119.950 -0.266 0.000 2.146 117 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 117 F C 2.440 178.031 175.800 -0.348 0.000 1.096 117 F CA 1.842 59.568 58.000 -0.456 0.000 1.275 117 F CB -0.286 38.378 39.000 -0.559 0.000 1.008 117 F HN 0.065 nan 8.300 nan 0.000 0.480 118 Q N -0.725 118.864 119.800 -0.352 0.000 2.084 118 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 118 Q C 1.985 177.692 176.000 -0.488 0.000 0.978 118 Q CA 2.191 57.733 55.803 -0.435 0.000 0.844 118 Q CB -0.731 27.769 28.738 -0.396 0.000 0.898 118 Q HN 0.509 nan 8.270 nan 0.000 0.426 119 Y N 0.118 120.155 120.300 -0.439 0.000 2.181 119 Y HA -0.163 4.387 4.550 -0.001 0.000 0.288 119 Y C 2.324 177.734 175.900 -0.816 0.000 1.146 119 Y CA 0.874 58.575 58.100 -0.665 0.000 1.164 119 Y CB -0.922 36.937 38.460 -1.001 0.000 0.982 119 Y HN 0.152 nan 8.280 nan 0.000 0.515 120 A N 0.105 122.586 122.820 -0.566 0.000 1.902 120 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 120 A C 2.499 179.955 177.584 -0.214 0.000 1.181 120 A CA 1.919 53.840 52.037 -0.193 0.000 0.623 120 A CB -1.241 17.755 19.000 -0.007 0.000 0.818 120 A HN 0.395 nan 8.150 nan 0.000 0.443 121 A N -0.478 122.067 122.820 -0.458 0.000 1.933 121 A HA 0.106 4.425 4.320 -0.001 0.000 0.218 121 A C 2.409 180.012 177.584 0.031 0.000 1.175 121 A CA 1.969 53.846 52.037 -0.265 0.000 0.628 121 A CB -1.386 17.372 19.000 -0.404 0.000 0.814 121 A HN 0.733 nan 8.150 nan 0.000 0.444 122 G N -0.375 108.400 108.800 -0.042 0.000 2.421 122 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 122 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 122 G C 1.147 176.112 174.900 0.109 0.000 1.171 122 G CA 1.220 46.346 45.100 0.043 0.000 0.775 122 G HN 0.453 nan 8.290 nan 0.000 0.543 123 D N 0.217 120.688 120.400 0.119 0.000 2.224 123 D HA 0.025 4.664 4.640 -0.001 0.000 0.205 123 D C 2.501 178.976 176.300 0.292 0.000 0.965 123 D CA 0.121 54.257 54.000 0.226 0.000 0.852 123 D CB 0.010 41.037 40.800 0.378 0.000 0.947 123 D HN 0.352 nan 8.370 nan 0.000 0.494 124 I N -0.132 120.556 120.570 0.196 0.000 2.226 124 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 124 I C 1.842 177.924 176.117 -0.058 0.000 1.100 124 I CA 0.915 62.288 61.300 0.122 0.000 1.374 124 I CB -0.113 37.878 38.000 -0.016 0.000 1.057 124 I HN -0.091 nan 8.210 nan 0.000 0.413 125 F N 0.365 120.368 119.950 0.087 0.000 2.293 125 F HA -0.137 4.390 4.527 -0.001 0.000 0.297 125 F C 2.631 178.437 175.800 0.009 0.000 1.089 125 F CA 1.193 59.223 58.000 0.051 0.000 1.377 125 F CB -0.866 38.140 39.000 0.011 0.000 1.051 125 F HN -0.045 nan 8.300 nan 0.000 0.511 126 T N 0.017 114.635 114.554 0.107 0.000 2.708 126 T HA -0.194 4.155 4.350 -0.001 0.000 0.266 126 T C 1.768 176.370 174.700 -0.162 0.000 1.037 126 T CA 1.405 63.480 62.100 -0.042 0.000 1.146 126 T CB -0.579 68.221 68.868 -0.113 0.000 0.865 126 T HN 0.050 nan 8.240 nan 0.000 0.435 127 F N 0.825 120.646 119.950 -0.215 0.000 2.171 127 F HA 0.026 4.553 4.527 -0.001 0.000 0.300 127 F C 2.067 177.596 175.800 -0.451 0.000 1.090 127 F CA 0.379 58.096 58.000 -0.472 0.000 1.293 127 F CB -0.663 37.674 39.000 -1.105 0.000 1.013 127 F HN 0.060 nan 8.300 nan 0.000 0.486 128 L N 0.411 121.555 121.223 -0.132 0.000 2.042 128 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 128 L C 1.953 178.895 176.870 0.120 0.000 1.076 128 L CA 1.994 56.891 54.840 0.095 0.000 0.749 128 L CB -1.153 40.944 42.059 0.063 0.000 0.893 128 L HN 0.207 nan 8.230 nan 0.000 0.432 129 N N -0.974 117.768 118.700 0.070 0.000 2.244 129 N HA -0.167 4.573 4.740 -0.001 0.000 0.183 129 N C 1.933 177.452 175.510 0.016 0.000 1.016 129 N CA 1.074 54.155 53.050 0.052 0.000 0.866 129 N CB -0.086 38.422 38.487 0.034 0.000 0.980 129 N HN 0.436 nan 8.380 nan 0.000 0.430 130 I N -0.276 120.285 120.570 -0.014 0.000 2.252 130 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 130 I C 1.100 177.153 176.117 -0.106 0.000 1.102 130 I CA 1.091 62.344 61.300 -0.079 0.000 1.385 130 I CB -0.190 37.735 38.000 -0.125 0.000 1.064 130 I HN 0.230 nan 8.210 nan 0.000 0.414 131 Y N -0.354 119.964 120.300 0.031 0.000 2.490 131 Y HA 0.080 4.630 4.550 -0.001 0.000 0.281 131 Y C 0.065 176.019 175.900 0.090 0.000 1.174 131 Y CA 0.215 58.372 58.100 0.095 0.000 1.295 131 Y CB 0.256 38.840 38.460 0.207 0.000 1.062 131 Y HN 0.068 nan 8.280 nan 0.000 0.522 132 D N -0.833 119.665 120.400 0.163 0.000 2.738 132 D HA 0.205 4.845 4.640 -0.001 0.000 0.218 132 D C -0.544 175.804 176.300 0.080 0.000 1.345 132 D CA -0.407 53.668 54.000 0.125 0.000 0.943 132 D CB 0.962 41.856 40.800 0.156 0.000 1.514 132 D HN -0.024 nan 8.370 nan 0.000 0.585 133 K N 1.937 122.369 120.400 0.053 0.000 2.438 133 K HA 0.222 4.541 4.320 -0.001 0.000 0.205 133 K C -0.327 176.297 176.600 0.039 0.000 1.033 133 K CA -0.218 56.093 56.287 0.039 0.000 1.089 133 K CB 1.312 33.823 32.500 0.019 0.000 0.857 133 K HN 0.225 nan 8.250 nan 0.000 0.522 134 D N 0.854 121.283 120.400 0.048 0.000 2.513 134 D HA -0.012 4.628 4.640 -0.001 0.000 0.222 134 D C -0.262 176.069 176.300 0.052 0.000 1.210 134 D CA -0.073 53.954 54.000 0.044 0.000 0.825 134 D CB 0.201 41.026 40.800 0.041 0.000 1.037 134 D HN 0.009 nan 8.370 nan 0.000 0.506 135 N N 1.102 119.839 118.700 0.062 0.000 2.725 135 N HA -0.191 4.548 4.740 -0.001 0.000 0.251 135 N C 0.681 176.235 175.510 0.074 0.000 1.031 135 N CA 1.189 54.281 53.050 0.069 0.000 0.720 135 N CB -1.268 37.252 38.487 0.056 0.000 0.930 135 N HN 0.281 nan 8.380 nan 0.000 0.543 136 T N -4.003 110.600 114.554 0.081 0.000 3.022 136 T HA 0.237 4.587 4.350 -0.001 0.000 0.250 136 T C 0.532 175.294 174.700 0.104 0.000 1.060 136 T CA 0.207 62.357 62.100 0.083 0.000 1.013 136 T CB 0.473 69.384 68.868 0.071 0.000 0.982 136 T HN 0.295 nan 8.240 nan 0.000 0.508 137 K N 0.142 120.614 120.400 0.120 0.000 2.385 137 K HA 0.731 5.051 4.320 -0.001 0.000 0.248 137 K C -0.575 176.115 176.600 0.150 0.000 0.955 137 K CA -1.092 55.280 56.287 0.141 0.000 0.816 137 K CB 2.425 35.009 32.500 0.139 0.000 1.250 137 K HN 0.231 nan 8.250 nan 0.000 0.434 138 G N 0.976 109.891 108.800 0.193 0.000 2.692 138 G HA2 0.522 4.481 3.960 -0.001 0.000 0.291 138 G HA3 0.522 4.481 3.960 -0.001 0.000 0.291 138 G C -1.441 173.492 174.900 0.054 0.000 1.423 138 G CA -0.602 44.552 45.100 0.090 0.000 0.843 138 G HN 0.306 nan 8.290 nan 0.000 0.486 139 I N 0.462 120.927 120.570 -0.174 0.000 2.359 139 I HA 0.528 4.698 4.170 -0.001 0.000 0.294 139 I C -1.099 174.820 176.117 -0.331 0.000 0.987 139 I CA -0.586 60.638 61.300 -0.128 0.000 1.225 139 I CB 1.047 38.947 38.000 -0.166 0.000 1.366 139 I HN 0.246 nan 8.210 nan 0.000 0.466 140 F N 6.612 126.584 119.950 0.037 0.000 2.557 140 F HA 0.532 5.059 4.527 -0.001 0.000 0.316 140 F C 0.257 176.091 175.800 0.055 0.000 1.141 140 F CA -0.770 57.261 58.000 0.051 0.000 0.922 140 F CB 1.785 40.803 39.000 0.031 0.000 1.194 140 F HN 0.296 nan 8.300 nan 0.000 0.443 141 I N -0.602 120.090 120.570 0.203 0.000 2.693 141 I HA 0.890 5.060 4.170 -0.001 0.000 0.303 141 I C -0.726 175.502 176.117 0.185 0.000 1.025 141 I CA -0.408 60.991 61.300 0.166 0.000 1.086 141 I CB 2.289 40.366 38.000 0.129 0.000 1.268 141 I HN 0.378 nan 8.210 nan 0.000 0.440 142 S N 3.881 119.699 115.700 0.197 0.000 2.570 142 S HA 0.762 5.231 4.470 -0.001 0.000 0.286 142 S C -1.409 173.401 174.600 0.350 0.000 1.099 142 S CA -0.399 57.961 58.200 0.266 0.000 0.913 142 S CB 1.862 65.231 63.200 0.282 0.000 1.085 142 S HN 0.553 nan 8.310 nan 0.000 0.480 143 F N 3.848 123.917 119.950 0.199 0.000 2.630 143 F HA 0.599 5.126 4.527 -0.001 0.000 0.325 143 F C -1.757 174.163 175.800 0.200 0.000 1.184 143 F CA -1.328 56.727 58.000 0.092 0.000 1.011 143 F CB 0.944 39.950 39.000 0.011 0.000 1.268 143 F HN 0.695 nan 8.300 nan 0.000 0.480 144 Y N 2.074 122.487 120.300 0.189 0.000 2.597 144 Y HA 0.640 5.190 4.550 -0.001 0.000 0.340 144 Y C -1.347 174.579 175.900 0.044 0.000 1.097 144 Y CA -1.346 56.776 58.100 0.037 0.000 1.037 144 Y CB 1.184 39.693 38.460 0.081 0.000 1.305 144 Y HN 0.604 nan 8.280 nan 0.000 0.463 145 E N 2.205 122.522 120.200 0.196 0.000 2.191 145 E HA 0.559 4.908 4.350 -0.001 0.000 0.278 145 E C -1.416 175.417 176.600 0.387 0.000 0.972 145 E CA -0.839 55.676 56.400 0.192 0.000 0.804 145 E CB 1.143 30.917 29.700 0.122 0.000 1.110 145 E HN 0.729 nan 8.360 nan 0.000 0.394 146 I N 5.018 125.800 120.570 0.353 0.000 2.328 146 I HA 0.224 4.393 4.170 -0.001 0.000 0.287 146 I C -1.143 175.181 176.117 0.346 0.000 1.012 146 I CA -0.827 60.706 61.300 0.388 0.000 1.195 146 I CB 0.692 38.945 38.000 0.422 0.000 1.350 146 I HN 0.504 nan 8.210 nan 0.000 0.464 147 Y N 5.787 126.239 120.300 0.253 0.000 2.346 147 Y HA 0.288 4.838 4.550 -0.001 0.000 0.332 147 Y C 0.509 176.512 175.900 0.171 0.000 0.985 147 Y CA -1.134 57.045 58.100 0.132 0.000 1.112 147 Y CB 1.284 39.770 38.460 0.043 0.000 1.170 147 Y HN 0.717 nan 8.280 nan 0.000 0.447 148 C N 4.791 123.847 119.300 -0.407 0.000 4.350 148 C HA -0.107 4.353 4.460 -0.001 0.000 0.302 148 C C 1.601 176.551 174.990 -0.067 0.000 1.390 148 C CA 1.392 60.217 59.018 -0.322 0.000 2.016 148 C CB -2.231 25.216 27.740 -0.489 0.000 1.271 148 C HN 1.881 nan 8.230 nan 0.000 0.760 149 G N -0.329 108.487 108.800 0.025 0.000 2.168 149 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.263 149 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.263 149 G C -0.050 174.901 174.900 0.085 0.000 0.977 149 G CA 1.079 46.225 45.100 0.077 0.000 0.659 149 G HN 0.743 nan 8.290 nan 0.000 0.533 150 K N -0.580 119.889 120.400 0.116 0.000 2.281 150 K HA 0.760 5.080 4.320 -0.001 0.000 0.242 150 K C 0.078 176.666 176.600 -0.019 0.000 0.971 150 K CA -0.961 55.341 56.287 0.024 0.000 0.834 150 K CB 1.761 34.265 32.500 0.006 0.000 1.181 150 K HN 0.121 nan 8.250 nan 0.000 0.435 151 L N 1.976 123.049 121.223 -0.251 0.000 2.322 151 L HA 0.494 4.833 4.340 -0.001 0.000 0.279 151 L C -1.074 175.471 176.870 -0.541 0.000 1.036 151 L CA -0.902 53.829 54.840 -0.182 0.000 0.807 151 L CB 0.448 42.407 42.059 -0.166 0.000 1.226 151 L HN 0.509 nan 8.230 nan 0.000 0.433 152 Y N 0.111 120.483 120.300 0.120 0.000 2.386 152 Y HA 0.244 4.793 4.550 -0.001 0.000 0.334 152 Y C -0.270 175.676 175.900 0.076 0.000 1.002 152 Y CA -0.986 57.155 58.100 0.069 0.000 1.068 152 Y CB 1.765 40.252 38.460 0.044 0.000 1.203 152 Y HN 0.458 nan 8.280 nan 0.000 0.443 153 D N 3.482 123.969 120.400 0.145 0.000 2.317 153 D HA 0.171 4.811 4.640 -0.001 0.000 0.252 153 D C 0.339 176.677 176.300 0.063 0.000 1.174 153 D CA 0.273 54.342 54.000 0.115 0.000 0.866 153 D CB 1.200 42.042 40.800 0.069 0.000 1.127 153 D HN 0.695 nan 8.370 nan 0.000 0.467 154 L N 3.859 125.078 121.223 -0.007 0.000 2.592 154 L HA 0.097 4.437 4.340 -0.001 0.000 0.227 154 L C 1.779 178.609 176.870 -0.066 0.000 1.127 154 L CA 0.044 54.786 54.840 -0.163 0.000 0.884 154 L CB 0.167 41.873 42.059 -0.589 0.000 1.065 154 L HN 0.370 nan 8.230 nan 0.000 0.457 155 L N -1.396 119.855 121.223 0.046 0.000 2.513 155 L HA 0.083 4.422 4.340 -0.001 0.000 0.222 155 L C 1.260 178.162 176.870 0.052 0.000 1.096 155 L CA -0.134 54.754 54.840 0.081 0.000 0.857 155 L CB -0.000 42.136 42.059 0.129 0.000 1.026 155 L HN 0.224 nan 8.230 nan 0.000 0.469 169 K N 2.249 122.744 120.400 0.158 0.000 2.185 169 K HA 0.128 4.447 4.320 -0.001 0.000 0.271 169 K C -0.285 176.387 176.600 0.121 0.000 1.013 169 K CA -0.441 55.935 56.287 0.148 0.000 0.943 169 K CB 1.396 33.936 32.500 0.066 0.000 0.998 169 K HN 0.730 nan 8.250 nan 0.000 0.468 170 E N 1.487 121.688 120.200 0.002 0.000 2.404 170 E HA 0.151 4.501 4.350 -0.001 0.000 0.261 170 E C -0.660 175.823 176.600 -0.196 0.000 1.074 170 E CA -0.488 55.711 56.400 -0.336 0.000 0.917 170 E CB 0.821 30.339 29.700 -0.304 0.000 0.965 170 E HN 0.308 nan 8.360 nan 0.000 0.433 171 V N 1.038 120.805 119.914 -0.244 0.000 2.962 171 V HA 0.598 4.717 4.120 -0.001 0.000 0.313 171 V C 0.123 176.121 176.094 -0.159 0.000 1.099 171 V CA -0.913 61.297 62.300 -0.150 0.000 0.971 171 V CB 1.091 32.843 31.823 -0.118 0.000 1.028 171 V HN 0.572 nan 8.190 nan 0.000 0.430 172 V N 1.071 120.915 119.914 -0.117 0.000 3.036 172 V HA 0.516 4.636 4.120 -0.001 0.000 0.308 172 V C 1.379 177.392 176.094 -0.136 0.000 1.070 172 V CA 0.099 62.332 62.300 -0.112 0.000 1.056 172 V CB 1.079 32.858 31.823 -0.073 0.000 1.084 172 V HN 0.772 nan 8.190 nan 0.000 0.471 173 V N 1.570 121.397 119.914 -0.145 0.000 2.332 173 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 173 V C 2.670 178.685 176.094 -0.132 0.000 1.055 173 V CA 2.605 64.793 62.300 -0.188 0.000 1.038 173 V CB -0.983 30.749 31.823 -0.152 0.000 0.651 173 V HN 1.145 nan 8.190 nan 0.000 0.450 174 K N -0.121 120.227 120.400 -0.086 0.000 2.362 174 K HA -0.207 4.113 4.320 -0.001 0.000 0.200 174 K C 1.101 177.669 176.600 -0.052 0.000 1.046 174 K CA 1.826 58.077 56.287 -0.061 0.000 0.952 174 K CB -0.249 32.224 32.500 -0.045 0.000 0.753 174 K HN 0.392 nan 8.250 nan 0.000 0.466 175 D N 1.026 121.390 120.400 -0.061 0.000 2.339 175 D HA 0.110 4.749 4.640 -0.001 0.000 0.217 175 D C 0.359 176.635 176.300 -0.040 0.000 1.050 175 D CA 0.034 54.008 54.000 -0.044 0.000 0.856 175 D CB 0.129 40.902 40.800 -0.044 0.000 0.922 175 D HN 0.174 nan 8.370 nan 0.000 0.518 176 L N 1.363 122.549 121.223 -0.062 0.000 2.485 176 L HA 0.014 4.354 4.340 -0.001 0.000 0.275 176 L C 1.031 177.912 176.870 0.018 0.000 1.207 176 L CA 0.126 54.944 54.840 -0.036 0.000 0.855 176 L CB 0.511 42.520 42.059 -0.082 0.000 1.114 176 L HN -0.211 nan 8.230 nan 0.000 0.485 177 K N 3.858 124.288 120.400 0.051 0.000 2.401 177 K HA 0.212 4.531 4.320 -0.001 0.000 0.278 177 K C -0.796 175.865 176.600 0.102 0.000 1.018 177 K CA -0.408 55.921 56.287 0.071 0.000 0.981 177 K CB 0.535 33.079 32.500 0.074 0.000 0.933 177 K HN 0.360 nan 8.250 nan 0.000 0.477 178 I N 6.020 126.654 120.570 0.107 0.000 2.362 178 I HA 0.259 4.429 4.170 -0.001 0.000 0.289 178 I C -0.562 175.667 176.117 0.185 0.000 0.994 178 I CA -0.920 60.471 61.300 0.152 0.000 1.158 178 I CB 0.916 38.995 38.000 0.132 0.000 1.315 178 I HN 0.565 nan 8.210 nan 0.000 0.451 179 L N 7.005 128.342 121.223 0.191 0.000 2.362 179 L HA 0.569 4.908 4.340 -0.001 0.000 0.275 179 L C -0.037 176.888 176.870 0.091 0.000 0.998 179 L CA -0.543 54.383 54.840 0.143 0.000 0.820 179 L CB 1.548 43.671 42.059 0.107 0.000 1.270 179 L HN 0.606 nan 8.230 nan 0.000 0.415 180 R N 3.797 124.294 120.500 -0.006 0.000 2.389 180 R HA 0.618 4.957 4.340 -0.001 0.000 0.295 180 R C -1.208 174.999 176.300 -0.154 0.000 1.075 180 R CA -0.213 55.689 56.100 -0.331 0.000 1.005 180 R CB 0.711 30.800 30.300 -0.351 0.000 0.987 180 R HN 0.598 nan 8.270 nan 0.000 0.452 181 V N 3.576 123.417 119.914 -0.123 0.000 2.604 181 V HA 0.397 4.517 4.120 -0.001 0.000 0.305 181 V C 0.327 176.489 176.094 0.113 0.000 1.043 181 V CA -0.795 61.521 62.300 0.027 0.000 0.888 181 V CB 1.842 33.737 31.823 0.121 0.000 0.995 181 V HN 0.856 nan 8.190 nan 0.000 0.429 182 L N 2.481 123.707 121.223 0.005 0.000 2.609 182 L HA 0.310 4.650 4.340 -0.001 0.000 0.230 182 L C 1.066 177.748 176.870 -0.314 0.000 1.087 182 L CA 0.938 55.776 54.840 -0.003 0.000 0.874 182 L CB 0.628 42.664 42.059 -0.038 0.000 1.114 182 L HN 1.020 nan 8.230 nan 0.000 0.488 183 T N -4.142 110.022 114.554 -0.650 0.000 2.883 183 T HA 0.237 4.586 4.350 -0.001 0.000 0.296 183 T C 0.644 174.588 174.700 -1.259 0.000 1.117 183 T CA -0.773 60.699 62.100 -1.047 0.000 1.006 183 T CB 2.226 70.817 68.868 -0.462 0.000 1.191 183 T HN 0.128 nan 8.240 nan 0.000 0.508 184 K N 0.613 120.380 120.400 -1.055 0.000 2.097 184 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 184 K C 1.398 177.860 176.600 -0.230 0.000 1.049 184 K CA 1.681 57.708 56.287 -0.433 0.000 0.933 184 K CB -0.302 32.109 32.500 -0.148 0.000 0.717 184 K HN 0.588 nan 8.250 nan 0.000 0.442 185 E N 1.374 121.439 120.200 -0.225 0.000 2.077 185 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 185 E C 2.005 178.553 176.600 -0.088 0.000 0.989 185 E CA 1.583 57.907 56.400 -0.128 0.000 0.800 185 E CB -0.061 29.570 29.700 -0.116 0.000 0.746 185 E HN 0.542 nan 8.360 nan 0.000 0.452 186 E N 0.069 120.197 120.200 -0.119 0.000 2.077 186 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 186 E C 1.959 178.561 176.600 0.004 0.000 0.989 186 E CA 0.732 57.096 56.400 -0.060 0.000 0.800 186 E CB -0.030 29.620 29.700 -0.083 0.000 0.746 186 E HN 0.170 nan 8.360 nan 0.000 0.452 187 L N 0.994 122.230 121.223 0.021 0.000 2.046 187 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 187 L C 2.051 179.043 176.870 0.205 0.000 1.077 187 L CA 1.581 56.511 54.840 0.150 0.000 0.747 187 L CB -0.366 41.844 42.059 0.252 0.000 0.896 187 L HN 0.220 nan 8.230 nan 0.000 0.432 188 I N -1.006 119.655 120.570 0.152 0.000 2.286 188 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 188 I C 2.322 178.491 176.117 0.086 0.000 1.115 188 I CA 1.046 62.456 61.300 0.185 0.000 1.392 188 I CB -0.369 37.666 38.000 0.060 0.000 1.065 188 I HN 0.347 nan 8.210 nan 0.000 0.418 189 L N 0.780 122.031 121.223 0.046 0.000 2.093 189 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 189 L C 2.341 179.237 176.870 0.043 0.000 1.085 189 L CA 1.893 56.752 54.840 0.032 0.000 0.755 189 L CB -0.660 41.409 42.059 0.015 0.000 0.904 189 L HN 0.033 nan 8.230 nan 0.000 0.435 190 K N -0.838 119.596 120.400 0.056 0.000 2.097 190 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 190 K C 2.060 178.716 176.600 0.093 0.000 1.050 190 K CA 1.706 58.042 56.287 0.083 0.000 0.938 190 K CB -0.483 32.072 32.500 0.093 0.000 0.718 190 K HN 0.376 nan 8.250 nan 0.000 0.442 191 M N 1.098 120.663 119.600 -0.057 0.000 2.099 191 M HA -0.069 4.410 4.480 -0.001 0.000 0.262 191 M C 1.902 178.161 176.300 -0.068 0.000 1.067 191 M CA 1.451 56.582 55.300 -0.282 0.000 1.124 191 M CB -0.295 31.761 32.600 -0.907 0.000 1.353 191 M HN 0.020 nan 8.290 nan 0.000 0.410 192 I N 0.273 120.805 120.570 -0.063 0.000 2.163 192 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 192 I C 1.737 177.871 176.117 0.028 0.000 1.085 192 I CA 1.503 62.783 61.300 -0.033 0.000 1.347 192 I CB -0.793 37.221 38.000 0.023 0.000 1.044 192 I HN 0.301 nan 8.210 nan 0.000 0.408 193 D N 0.727 121.158 120.400 0.051 0.000 2.178 193 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 193 D C 2.170 178.482 176.300 0.019 0.000 0.974 193 D CA 1.370 55.396 54.000 0.042 0.000 0.841 193 D CB -0.398 40.426 40.800 0.041 0.000 0.953 193 D HN 0.385 nan 8.370 nan 0.000 0.478 194 G N 0.438 109.276 108.800 0.063 0.000 2.402 194 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.216 194 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.216 194 G C 1.845 176.624 174.900 -0.203 0.000 1.162 194 G CA 0.583 45.605 45.100 -0.131 0.000 0.777 194 G HN 0.221 nan 8.290 nan 0.000 0.539 195 V N 0.971 120.886 119.914 0.001 0.000 2.332 195 V HA -0.142 3.978 4.120 -0.001 0.000 0.248 195 V C 2.909 178.975 176.094 -0.048 0.000 1.055 195 V CA 1.503 63.775 62.300 -0.046 0.000 1.038 195 V CB -0.406 31.359 31.823 -0.098 0.000 0.651 195 V HN 0.333 nan 8.190 nan 0.000 0.450 196 L N -0.979 120.242 121.223 -0.005 0.000 2.093 196 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 196 L C 2.389 179.245 176.870 -0.023 0.000 1.085 196 L CA 1.004 55.860 54.840 0.027 0.000 0.755 196 L CB -0.509 41.588 42.059 0.064 0.000 0.904 196 L HN 0.334 nan 8.230 nan 0.000 0.435 197 L N 0.273 121.462 121.223 -0.055 0.000 2.046 197 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 197 L C 2.728 179.532 176.870 -0.110 0.000 1.077 197 L CA 1.703 56.496 54.840 -0.080 0.000 0.747 197 L CB -0.511 41.493 42.059 -0.092 0.000 0.896 197 L HN 0.129 nan 8.230 nan 0.000 0.432 198 R N -0.249 120.167 120.500 -0.140 0.000 2.120 198 R HA -0.221 4.119 4.340 -0.001 0.000 0.234 198 R C 2.402 178.634 176.300 -0.113 0.000 1.123 198 R CA 1.712 57.723 56.100 -0.149 0.000 0.975 198 R CB -0.270 29.930 30.300 -0.166 0.000 0.866 198 R HN 0.433 nan 8.270 nan 0.000 0.446 199 K N 0.210 120.568 120.400 -0.071 0.000 2.211 199 K HA -0.093 4.227 4.320 -0.001 0.000 0.203 199 K C 1.642 178.208 176.600 -0.056 0.000 1.050 199 K CA 1.004 57.264 56.287 -0.045 0.000 0.945 199 K CB 0.102 32.605 32.500 0.006 0.000 0.732 199 K HN 0.156 nan 8.250 nan 0.000 0.451 200 I N 0.969 121.501 120.570 -0.064 0.000 2.546 200 I HA -0.014 4.156 4.170 -0.001 0.000 0.255 200 I C 0.915 176.974 176.117 -0.097 0.000 1.163 200 I CA 1.420 62.679 61.300 -0.067 0.000 1.457 200 I CB -1.111 36.853 38.000 -0.060 0.000 1.092 200 I HN 0.451 nan 8.210 nan 0.000 0.434 201 G N 1.085 109.805 108.800 -0.134 0.000 2.780 201 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.364 201 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.364 201 G C 0.671 175.445 174.900 -0.210 0.000 1.045 201 G CA 0.123 45.109 45.100 -0.190 0.000 1.202 201 G HN 0.245 nan 8.290 nan 0.000 0.534 202 V N -1.286 118.475 119.914 -0.254 0.000 2.626 202 V HA -0.025 4.095 4.120 -0.001 0.000 0.252 202 V C 1.625 177.541 176.094 -0.297 0.000 1.067 202 V CA 1.940 64.093 62.300 -0.245 0.000 1.081 202 V CB -0.160 31.521 31.823 -0.236 0.000 0.686 202 V HN 0.578 nan 8.190 nan 0.000 0.468 203 N N -0.031 118.420 118.700 -0.415 0.000 2.235 203 N HA 0.165 4.905 4.740 -0.001 0.000 0.209 203 N C 0.479 175.846 175.510 -0.238 0.000 1.122 203 N CA 0.741 53.573 53.050 -0.363 0.000 0.845 203 N CB 0.854 39.019 38.487 -0.536 0.000 1.004 203 N HN 0.559 nan 8.380 nan 0.000 0.499 204 S N 0.827 116.404 115.700 -0.204 0.000 3.635 204 S HA -0.141 4.329 4.470 -0.001 0.000 0.328 204 S C -0.047 174.478 174.600 -0.126 0.000 1.135 204 S CA 0.687 58.807 58.200 -0.134 0.000 0.942 204 S CB -0.943 62.205 63.200 -0.087 0.000 0.930 204 S HN 0.433 nan 8.310 nan 0.000 0.512 205 Q N 1.083 120.772 119.800 -0.185 0.000 2.235 205 Q HA 0.337 4.676 4.340 -0.001 0.000 0.256 205 Q C 0.319 176.253 176.000 -0.110 0.000 0.951 205 Q CA -0.492 55.231 55.803 -0.133 0.000 0.890 205 Q CB 0.774 29.408 28.738 -0.173 0.000 1.279 205 Q HN 0.558 nan 8.270 nan 0.000 0.444 206 N N 2.085 120.749 118.700 -0.060 0.000 2.483 206 N HA -0.114 4.625 4.740 -0.001 0.000 0.264 206 N C -0.299 175.181 175.510 -0.049 0.000 1.197 206 N CA 0.026 53.048 53.050 -0.047 0.000 0.927 206 N CB 0.372 38.843 38.487 -0.027 0.000 1.065 206 N HN 0.481 nan 8.380 nan 0.000 0.461 207 D N 1.889 122.259 120.400 -0.051 0.000 2.704 207 D HA -0.213 4.427 4.640 -0.001 0.000 0.232 207 D C 0.807 177.069 176.300 -0.064 0.000 1.183 207 D CA 0.853 54.825 54.000 -0.047 0.000 0.647 207 D CB -0.732 40.051 40.800 -0.028 0.000 1.013 207 D HN 0.790 nan 8.370 nan 0.000 0.415 208 E N -0.521 119.611 120.200 -0.112 0.000 2.153 208 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 208 E C 1.917 178.442 176.600 -0.125 0.000 0.988 208 E CA 1.428 57.722 56.400 -0.176 0.000 0.811 208 E CB 0.051 29.558 29.700 -0.321 0.000 0.746 208 E HN 0.550 nan 8.360 nan 0.000 0.466 209 S N 0.144 115.789 115.700 -0.092 0.000 2.382 209 S HA -0.202 4.268 4.470 -0.001 0.000 0.228 209 S C 2.156 176.732 174.600 -0.039 0.000 1.027 209 S CA 1.411 59.574 58.200 -0.063 0.000 0.991 209 S CB -0.550 62.624 63.200 -0.044 0.000 0.823 209 S HN 0.345 nan 8.310 nan 0.000 0.469 210 S N 1.603 117.282 115.700 -0.034 0.000 2.453 210 S HA 0.089 4.559 4.470 -0.001 0.000 0.231 210 S C 1.579 176.158 174.600 -0.036 0.000 1.005 210 S CA 0.194 58.375 58.200 -0.030 0.000 0.949 210 S CB -0.369 62.816 63.200 -0.026 0.000 0.774 210 S HN 0.576 nan 8.310 nan 0.000 0.510 211 R N 1.425 121.913 120.500 -0.019 0.000 2.552 211 R HA 0.329 4.669 4.340 -0.001 0.000 0.314 211 R C -0.259 176.075 176.300 0.057 0.000 1.041 211 R CA 0.210 56.323 56.100 0.022 0.000 1.076 211 R CB 0.678 31.037 30.300 0.098 0.000 1.290 211 R HN 0.583 nan 8.270 nan 0.000 0.563 212 S N -1.150 114.526 115.700 -0.040 0.000 2.596 212 S HA 0.417 4.886 4.470 -0.001 0.000 0.270 212 S C -0.939 173.557 174.600 -0.173 0.000 1.155 212 S CA -1.123 57.032 58.200 -0.075 0.000 0.827 212 S CB 1.664 64.911 63.200 0.079 0.000 1.130 212 S HN 0.067 nan 8.310 nan 0.000 0.467 213 H N 0.402 119.542 119.070 0.117 0.000 2.502 213 H HA 0.816 5.371 4.556 -0.001 0.000 0.338 213 H C -0.067 175.298 175.328 0.062 0.000 1.155 213 H CA -0.400 55.703 56.048 0.093 0.000 1.237 213 H CB 1.705 31.538 29.762 0.119 0.000 1.534 213 H HN 0.994 nan 8.280 nan 0.000 0.523 214 A N 2.491 125.413 122.820 0.170 0.000 2.393 214 A HA 0.619 4.938 4.320 -0.001 0.000 0.306 214 A C -0.692 176.917 177.584 0.042 0.000 1.050 214 A CA -0.639 51.447 52.037 0.080 0.000 0.724 214 A CB 0.957 20.017 19.000 0.099 0.000 1.248 214 A HN 0.608 nan 8.150 nan 0.000 0.424 215 I N 2.384 122.874 120.570 -0.133 0.000 2.439 215 I HA 0.334 4.504 4.170 -0.001 0.000 0.285 215 I C -0.878 175.158 176.117 -0.136 0.000 1.021 215 I CA -0.289 60.860 61.300 -0.253 0.000 1.091 215 I CB 1.802 39.460 38.000 -0.569 0.000 1.242 215 I HN 0.599 nan 8.210 nan 0.000 0.439 216 L N 6.605 127.745 121.223 -0.138 0.000 2.276 216 L HA 0.477 4.816 4.340 -0.001 0.000 0.286 216 L C -0.573 176.266 176.870 -0.052 0.000 1.024 216 L CA -0.357 54.327 54.840 -0.259 0.000 0.826 216 L CB 0.853 42.456 42.059 -0.759 0.000 1.211 216 L HN 0.535 nan 8.230 nan 0.000 0.422 217 N N 5.045 123.760 118.700 0.026 0.000 2.426 217 N HA 0.453 5.193 4.740 -0.001 0.000 0.275 217 N C -1.092 174.467 175.510 0.082 0.000 1.019 217 N CA -0.239 52.843 53.050 0.053 0.000 0.941 217 N CB 1.071 39.610 38.487 0.087 0.000 1.123 217 N HN 0.469 nan 8.380 nan 0.000 0.486 218 I N 1.965 122.581 120.570 0.076 0.000 2.354 218 I HA 0.235 4.404 4.170 -0.001 0.000 0.286 218 I C -0.547 175.583 176.117 0.022 0.000 1.007 218 I CA -0.743 60.607 61.300 0.084 0.000 1.167 218 I CB 1.249 39.328 38.000 0.131 0.000 1.320 218 I HN 0.386 nan 8.210 nan 0.000 0.458 219 D N 6.335 126.768 120.400 0.054 0.000 2.308 219 D HA 0.329 4.968 4.640 -0.001 0.000 0.242 219 D C -0.988 175.346 176.300 0.057 0.000 1.059 219 D CA -0.522 53.493 54.000 0.026 0.000 0.830 219 D CB 1.907 42.739 40.800 0.052 0.000 1.161 219 D HN 0.216 nan 8.370 nan 0.000 0.494 220 L N 3.904 125.094 121.223 -0.056 0.000 2.278 220 L HA 0.385 4.725 4.340 -0.001 0.000 0.287 220 L C -0.550 176.320 176.870 0.000 0.000 1.072 220 L CA 0.255 55.056 54.840 -0.065 0.000 0.819 220 L CB 0.085 41.975 42.059 -0.281 0.000 1.176 220 L HN 0.268 nan 8.230 nan 0.000 0.435 221 K N 3.465 123.938 120.400 0.122 0.000 2.318 221 K HA 0.283 4.602 4.320 -0.001 0.000 0.249 221 K C -1.150 175.499 176.600 0.082 0.000 0.942 221 K CA -0.971 55.341 56.287 0.041 0.000 0.808 221 K CB 1.770 34.208 32.500 -0.103 0.000 1.189 221 K HN 0.504 nan 8.250 nan 0.000 0.428 222 D N 3.215 123.627 120.400 0.021 0.000 2.346 222 D HA 0.039 4.678 4.640 -0.001 0.000 0.260 222 D C 0.893 177.213 176.300 0.033 0.000 1.252 222 D CA 0.162 54.184 54.000 0.036 0.000 0.895 222 D CB 0.575 41.381 40.800 0.011 0.000 1.097 222 D HN 0.461 nan 8.370 nan 0.000 0.489 223 I N 3.619 124.243 120.570 0.089 0.000 2.226 223 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 223 I C 2.391 178.533 176.117 0.043 0.000 1.100 223 I CA 0.688 62.053 61.300 0.108 0.000 1.374 223 I CB -0.222 37.883 38.000 0.175 0.000 1.057 223 I HN 0.507 nan 8.210 nan 0.000 0.413 224 N N 1.616 120.339 118.700 0.037 0.000 2.207 224 N HA -0.181 4.559 4.740 -0.001 0.000 0.182 224 N C 1.560 177.070 175.510 -0.001 0.000 1.020 224 N CA 1.146 54.209 53.050 0.021 0.000 0.858 224 N CB -0.312 38.190 38.487 0.025 0.000 0.991 224 N HN 0.333 nan 8.380 nan 0.000 0.427 225 K N 0.114 120.510 120.400 -0.007 0.000 2.439 225 K HA -0.038 4.281 4.320 -0.001 0.000 0.197 225 K C 0.119 176.691 176.600 -0.047 0.000 1.041 225 K CA 0.157 56.431 56.287 -0.021 0.000 0.970 225 K CB -0.314 32.175 32.500 -0.018 0.000 0.773 225 K HN 0.199 nan 8.250 nan 0.000 0.479 226 N N 1.525 120.184 118.700 -0.069 0.000 2.716 226 N HA -0.155 4.585 4.740 -0.001 0.000 0.250 226 N C -1.244 174.190 175.510 -0.126 0.000 1.033 226 N CA 1.176 54.148 53.050 -0.130 0.000 0.727 226 N CB -0.952 37.460 38.487 -0.125 0.000 0.950 226 N HN 0.389 nan 8.380 nan 0.000 0.541 227 T N -3.741 110.754 114.554 -0.098 0.000 2.912 227 T HA 0.591 4.941 4.350 -0.001 0.000 0.288 227 T C 0.072 174.720 174.700 -0.088 0.000 1.030 227 T CA -0.626 61.423 62.100 -0.085 0.000 1.020 227 T CB 1.845 70.678 68.868 -0.057 0.000 1.056 227 T HN 0.154 nan 8.240 nan 0.000 0.480 228 S N 0.733 116.380 115.700 -0.087 0.000 2.545 228 S HA 0.400 4.870 4.470 -0.001 0.000 0.275 228 S C 0.508 175.057 174.600 -0.084 0.000 1.299 228 S CA -0.867 57.281 58.200 -0.087 0.000 1.048 228 S CB -0.323 62.823 63.200 -0.090 0.000 0.938 228 S HN 0.650 nan 8.310 nan 0.000 0.496 229 L N 4.326 125.489 121.223 -0.099 0.000 2.857 229 L HA 0.475 4.814 4.340 -0.001 0.000 0.249 229 L C 0.844 177.606 176.870 -0.181 0.000 1.172 229 L CA -0.099 54.670 54.840 -0.117 0.000 0.980 229 L CB -0.104 41.892 42.059 -0.104 0.000 1.299 229 L HN 0.897 nan 8.230 nan 0.000 0.535 230 G N 1.181 109.873 108.800 -0.180 0.000 2.335 230 G HA2 0.119 4.078 3.960 -0.001 0.000 0.592 230 G HA3 0.119 4.078 3.960 -0.001 0.000 0.592 230 G C -1.625 173.148 174.900 -0.212 0.000 1.442 230 G CA -0.840 44.129 45.100 -0.219 0.000 0.976 230 G HN 0.111 nan 8.290 nan 0.000 0.652 231 K N -0.611 119.670 120.400 -0.198 0.000 2.575 231 K HA 0.818 5.137 4.320 -0.001 0.000 0.279 231 K C -1.593 174.899 176.600 -0.180 0.000 0.969 231 K CA -1.162 55.026 56.287 -0.164 0.000 0.868 231 K CB 2.622 35.052 32.500 -0.117 0.000 1.457 231 K HN 1.162 nan 8.250 nan 0.000 0.426 232 I N 0.800 121.275 120.570 -0.159 0.000 2.569 232 I HA 0.571 4.741 4.170 -0.001 0.000 0.290 232 I C -1.562 174.424 176.117 -0.218 0.000 1.088 232 I CA -0.591 60.572 61.300 -0.230 0.000 1.047 232 I CB 2.042 39.895 38.000 -0.246 0.000 1.237 232 I HN 0.941 nan 8.210 nan 0.000 0.421 233 A N 6.898 129.519 122.820 -0.331 0.000 2.304 233 A HA 0.725 5.045 4.320 -0.001 0.000 0.323 233 A C -1.455 175.828 177.584 -0.502 0.000 1.195 233 A CA -0.290 51.573 52.037 -0.291 0.000 0.826 233 A CB 0.423 19.267 19.000 -0.260 0.000 1.184 233 A HN 0.590 nan 8.150 nan 0.000 0.496 234 F N 1.972 121.812 119.950 -0.182 0.000 2.411 234 F HA 0.544 5.070 4.527 -0.001 0.000 0.352 234 F C -0.185 175.484 175.800 -0.219 0.000 1.123 234 F CA -0.264 57.629 58.000 -0.178 0.000 1.044 234 F CB 1.638 40.573 39.000 -0.109 0.000 1.135 234 F HN 0.304 nan 8.300 nan 0.000 0.461 235 I N 2.796 123.290 120.570 -0.126 0.000 2.382 235 I HA 0.201 4.371 4.170 -0.001 0.000 0.285 235 I C -0.717 175.438 176.117 0.065 0.000 1.007 235 I CA -0.464 60.777 61.300 -0.099 0.000 1.142 235 I CB 1.429 39.250 38.000 -0.299 0.000 1.289 235 I HN 0.363 nan 8.210 nan 0.000 0.453 236 D N 7.314 127.776 120.400 0.104 0.000 2.428 236 D HA 0.361 5.000 4.640 -0.001 0.000 0.221 236 D C -0.355 176.056 176.300 0.186 0.000 1.123 236 D CA -0.171 53.907 54.000 0.131 0.000 0.869 236 D CB 0.556 41.410 40.800 0.090 0.000 1.032 236 D HN 0.326 nan 8.370 nan 0.000 0.506 237 L N 2.240 123.597 121.223 0.223 0.000 2.452 237 L HA 0.381 4.720 4.340 -0.001 0.000 0.267 237 L C 1.189 178.185 176.870 0.209 0.000 1.188 237 L CA -0.925 54.112 54.840 0.330 0.000 0.821 237 L CB 0.614 42.817 42.059 0.240 0.000 1.102 237 L HN 0.425 nan 8.230 nan 0.000 0.470 238 A N 1.720 124.673 122.820 0.222 0.000 2.583 238 A HA 0.255 4.574 4.320 -0.001 0.000 0.231 238 A C 0.823 178.359 177.584 -0.080 0.000 1.065 238 A CA 0.199 52.210 52.037 -0.043 0.000 0.760 238 A CB -0.280 18.589 19.000 -0.218 0.000 1.001 238 A HN 0.862 nan 8.150 nan 0.000 0.509 239 G N 0.811 109.554 108.800 -0.096 0.000 2.225 239 G HA2 0.294 4.253 3.960 -0.001 0.000 0.245 239 G HA3 0.294 4.253 3.960 -0.001 0.000 0.245 239 G C 1.092 175.885 174.900 -0.179 0.000 1.249 239 G CA 0.382 45.403 45.100 -0.132 0.000 0.919 239 G HN 1.515 nan 8.290 nan 0.000 0.486 240 S N 1.407 116.927 115.700 -0.300 0.000 2.474 240 S HA -0.130 4.339 4.470 -0.001 0.000 0.235 240 S C 1.797 176.311 174.600 -0.143 0.000 0.997 240 S CA 1.162 59.163 58.200 -0.332 0.000 0.949 240 S CB 0.054 62.911 63.200 -0.571 0.000 0.766 240 S HN 0.778 nan 8.310 nan 0.000 0.517 241 E N 1.767 121.906 120.200 -0.102 0.000 2.358 241 E HA -0.046 4.304 4.350 -0.001 0.000 0.195 241 E C 1.432 178.010 176.600 -0.037 0.000 1.010 241 E CA 0.266 56.635 56.400 -0.051 0.000 0.856 241 E CB -0.364 29.313 29.700 -0.038 0.000 0.795 241 E HN 0.300 nan 8.360 nan 0.000 0.504 242 R N 0.722 121.194 120.500 -0.048 0.000 2.328 242 R HA 0.039 4.379 4.340 -0.001 0.000 0.207 242 R C 2.103 178.390 176.300 -0.021 0.000 1.056 242 R CA 0.844 56.924 56.100 -0.032 0.000 1.016 242 R CB -0.993 29.283 30.300 -0.039 0.000 0.872 242 R HN 0.408 nan 8.270 nan 0.000 0.471 243 G N 0.583 109.373 108.800 -0.016 0.000 2.509 243 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 243 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 243 G C 1.472 176.372 174.900 0.000 0.000 1.124 243 G CA 0.644 45.743 45.100 -0.002 0.000 0.776 243 G HN 0.369 nan 8.290 nan 0.000 0.547 244 A N 0.982 123.801 122.820 -0.002 0.000 2.125 244 A HA -0.035 4.285 4.320 -0.001 0.000 0.219 244 A C 1.921 179.505 177.584 -0.000 0.000 1.156 244 A CA 1.749 53.786 52.037 0.000 0.000 0.671 244 A CB -0.254 18.746 19.000 -0.000 0.000 0.794 244 A HN 0.251 nan 8.150 nan 0.000 0.459 245 D N -1.086 119.313 120.400 -0.003 0.000 2.309 245 D HA -0.085 4.554 4.640 -0.001 0.000 0.212 245 D C 1.813 178.112 176.300 -0.002 0.000 0.968 245 D CA 1.462 55.461 54.000 -0.002 0.000 0.882 245 D CB -0.371 40.428 40.800 -0.003 0.000 0.918 245 D HN 0.389 nan 8.370 nan 0.000 0.503 246 T N -0.256 114.297 114.554 -0.002 0.000 2.929 246 T HA -0.094 4.255 4.350 -0.001 0.000 0.271 246 T C 1.789 176.490 174.700 0.001 0.000 1.085 246 T CA 1.143 63.242 62.100 -0.001 0.000 1.125 246 T CB 0.004 68.873 68.868 0.001 0.000 0.874 246 T HN 0.132 nan 8.240 nan 0.000 0.494 247 V N -0.234 119.682 119.914 0.002 0.000 3.573 247 V HA 0.303 4.423 4.120 -0.001 0.000 0.270 247 V C 1.198 177.294 176.094 0.003 0.000 1.221 247 V CA 0.055 62.357 62.300 0.003 0.000 1.163 247 V CB -0.830 30.996 31.823 0.005 0.000 0.847 247 V HN 0.325 nan 8.190 nan 0.000 0.468 248 S N 0.513 116.215 115.700 0.003 0.000 2.568 248 S HA 0.077 4.547 4.470 -0.001 0.000 0.282 248 S C 0.939 175.541 174.600 0.004 0.000 1.338 248 S CA 0.122 58.325 58.200 0.003 0.000 1.045 248 S CB 1.003 64.206 63.200 0.005 0.000 0.873 248 S HN 0.690 nan 8.310 nan 0.000 0.516 249 Q N 1.589 121.391 119.800 0.004 0.000 2.425 249 Q HA 0.089 4.429 4.340 -0.001 0.000 0.204 249 Q C 0.139 176.142 176.000 0.005 0.000 0.933 249 Q CA -0.061 55.744 55.803 0.004 0.000 0.939 249 Q CB 0.011 28.751 28.738 0.004 0.000 1.044 249 Q HN 0.596 nan 8.270 nan 0.000 0.513 250 N N 1.488 120.191 118.700 0.007 0.000 2.420 250 N HA -0.038 4.702 4.740 -0.001 0.000 0.262 250 N C 0.571 176.086 175.510 0.010 0.000 1.144 250 N CA 0.203 53.259 53.050 0.009 0.000 0.952 250 N CB 1.275 39.769 38.487 0.011 0.000 1.081 250 N HN -0.137 nan 8.380 nan 0.000 0.480 251 K N 2.695 123.101 120.400 0.010 0.000 2.063 251 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 251 K C 1.457 178.061 176.600 0.008 0.000 1.048 251 K CA 1.496 57.788 56.287 0.008 0.000 0.928 251 K CB 0.004 32.509 32.500 0.009 0.000 0.713 251 K HN 0.524 nan 8.250 nan 0.000 0.442 252 Q N -0.194 119.619 119.800 0.021 0.000 2.084 252 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 252 Q C 2.065 178.079 176.000 0.024 0.000 0.978 252 Q CA 2.016 57.839 55.803 0.034 0.000 0.844 252 Q CB -0.598 28.190 28.738 0.084 0.000 0.898 252 Q HN 0.398 nan 8.270 nan 0.000 0.426 253 T N 1.028 115.600 114.554 0.030 0.000 2.777 253 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 253 T C 1.767 176.467 174.700 -0.000 0.000 1.040 253 T CA 1.528 63.643 62.100 0.026 0.000 1.141 253 T CB -0.157 68.724 68.868 0.022 0.000 0.868 253 T HN 0.409 nan 8.240 nan 0.000 0.444 254 Q N 0.632 120.430 119.800 -0.003 0.000 2.077 254 Q HA -0.188 4.151 4.340 -0.001 0.000 0.206 254 Q C 2.151 178.136 176.000 -0.025 0.000 0.989 254 Q CA 2.044 57.841 55.803 -0.010 0.000 0.853 254 Q CB -0.409 28.326 28.738 -0.005 0.000 0.907 254 Q HN 0.445 nan 8.270 nan 0.000 0.418 255 T N 1.229 115.760 114.554 -0.038 0.000 2.746 255 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 255 T C 1.263 175.897 174.700 -0.111 0.000 1.039 255 T CA 1.593 63.653 62.100 -0.067 0.000 1.142 255 T CB -0.568 68.254 68.868 -0.076 0.000 0.866 255 T HN 0.714 nan 8.240 nan 0.000 0.444 256 D N 1.265 121.582 120.400 -0.137 0.000 2.144 256 D HA -0.024 4.616 4.640 -0.001 0.000 0.199 256 D C 2.305 178.558 176.300 -0.078 0.000 0.984 256 D CA 1.339 55.240 54.000 -0.164 0.000 0.834 256 D CB -1.013 39.711 40.800 -0.128 0.000 0.955 256 D HN 0.379 nan 8.370 nan 0.000 0.465 257 G N 0.426 109.201 108.800 -0.042 0.000 2.446 257 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 257 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 257 G C 1.804 176.695 174.900 -0.015 0.000 1.168 257 G CA 1.491 46.578 45.100 -0.022 0.000 0.771 257 G HN 0.526 nan 8.290 nan 0.000 0.551 258 A N 0.848 123.657 122.820 -0.019 0.000 1.930 258 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 258 A C 2.252 179.837 177.584 0.001 0.000 1.175 258 A CA 1.619 53.652 52.037 -0.006 0.000 0.627 258 A CB -0.418 18.576 19.000 -0.010 0.000 0.815 258 A HN 0.385 nan 8.150 nan 0.000 0.443 259 N N -0.191 118.498 118.700 -0.018 0.000 2.188 259 N HA -0.065 4.674 4.740 -0.001 0.000 0.184 259 N C 1.693 177.231 175.510 0.045 0.000 1.018 259 N CA 1.447 54.498 53.050 0.001 0.000 0.858 259 N CB -0.202 38.258 38.487 -0.045 0.000 0.989 259 N HN 0.532 nan 8.380 nan 0.000 0.426 260 I N 1.242 121.824 120.570 0.020 0.000 2.286 260 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 260 I C 1.744 177.909 176.117 0.080 0.000 1.104 260 I CA 0.824 62.156 61.300 0.053 0.000 1.397 260 I CB -0.215 37.779 38.000 -0.010 0.000 1.072 260 I HN 0.117 nan 8.210 nan 0.000 0.417 261 N N 0.501 119.230 118.700 0.049 0.000 2.069 261 N HA -0.241 4.499 4.740 -0.001 0.000 0.191 261 N C 2.011 177.567 175.510 0.077 0.000 1.031 261 N CA 1.107 54.192 53.050 0.059 0.000 0.852 261 N CB -0.139 38.373 38.487 0.040 0.000 1.018 261 N HN 0.222 nan 8.380 nan 0.000 0.423 262 R N 1.040 121.581 120.500 0.068 0.000 2.081 262 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 262 R C 2.283 178.638 176.300 0.093 0.000 1.131 262 R CA 1.936 58.077 56.100 0.068 0.000 0.960 262 R CB -0.164 30.169 30.300 0.053 0.000 0.856 262 R HN 0.299 nan 8.270 nan 0.000 0.436 263 S N 0.506 116.285 115.700 0.133 0.000 2.368 263 S HA -0.095 4.375 4.470 -0.001 0.000 0.224 263 S C 2.124 176.808 174.600 0.140 0.000 1.029 263 S CA 0.986 59.281 58.200 0.158 0.000 0.988 263 S CB -0.468 62.909 63.200 0.294 0.000 0.838 263 S HN 0.346 nan 8.310 nan 0.000 0.462 264 L N 0.247 121.569 121.223 0.164 0.000 2.109 264 L HA 0.043 4.382 4.340 -0.001 0.000 0.207 264 L C 2.642 179.657 176.870 0.242 0.000 1.086 264 L CA 0.789 55.743 54.840 0.190 0.000 0.760 264 L CB -0.633 41.515 42.059 0.149 0.000 0.910 264 L HN 0.299 nan 8.230 nan 0.000 0.437 265 L N 0.596 121.924 121.223 0.174 0.000 2.017 265 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 265 L C 2.705 179.613 176.870 0.062 0.000 1.073 265 L CA 2.025 56.943 54.840 0.130 0.000 0.745 265 L CB -0.807 41.302 42.059 0.083 0.000 0.894 265 L HN 0.139 nan 8.230 nan 0.000 0.432 266 A N -0.576 122.273 122.820 0.049 0.000 1.917 266 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 266 A C 2.277 179.838 177.584 -0.039 0.000 1.182 266 A CA 2.220 54.259 52.037 0.003 0.000 0.633 266 A CB -1.117 17.901 19.000 0.029 0.000 0.819 266 A HN 0.512 nan 8.150 nan 0.000 0.448 267 L N 0.015 121.251 121.223 0.021 0.000 2.056 267 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 267 L C 2.350 179.173 176.870 -0.079 0.000 1.078 267 L CA 2.661 57.497 54.840 -0.007 0.000 0.749 267 L CB -0.565 41.534 42.059 0.067 0.000 0.901 267 L HN 0.498 nan 8.230 nan 0.000 0.433 268 K N -0.717 119.661 120.400 -0.037 0.000 2.032 268 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 268 K C 1.883 178.374 176.600 -0.182 0.000 1.048 268 K CA 1.681 57.852 56.287 -0.193 0.000 0.927 268 K CB -0.139 32.196 32.500 -0.276 0.000 0.712 268 K HN 0.366 nan 8.250 nan 0.000 0.441 269 E N 0.631 120.746 120.200 -0.141 0.000 2.085 269 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 269 E C 2.266 178.749 176.600 -0.195 0.000 0.994 269 E CA 1.263 57.578 56.400 -0.142 0.000 0.801 269 E CB -0.612 29.023 29.700 -0.107 0.000 0.743 269 E HN 0.427 nan 8.360 nan 0.000 0.453 270 C N 0.588 119.704 119.300 -0.307 0.000 2.425 270 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 270 C C 2.796 177.532 174.990 -0.423 0.000 1.280 270 C CA 0.185 58.872 59.018 -0.551 0.000 1.744 270 C CB -0.976 26.054 27.740 -1.184 0.000 1.989 270 C HN 0.347 nan 8.230 nan 0.000 0.491 271 I N 0.246 120.666 120.570 -0.250 0.000 2.252 271 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 271 I C 2.803 178.879 176.117 -0.068 0.000 1.102 271 I CA 1.341 62.608 61.300 -0.055 0.000 1.385 271 I CB -0.486 37.477 38.000 -0.062 0.000 1.064 271 I HN 0.296 nan 8.210 nan 0.000 0.414 272 R N 0.707 121.137 120.500 -0.116 0.000 2.081 272 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 272 R C 2.461 178.720 176.300 -0.068 0.000 1.131 272 R CA 1.460 57.502 56.100 -0.095 0.000 0.960 272 R CB -0.434 29.799 30.300 -0.113 0.000 0.856 272 R HN 0.362 nan 8.270 nan 0.000 0.436 273 A N 1.420 124.194 122.820 -0.077 0.000 1.858 273 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 273 A C 2.162 179.741 177.584 -0.009 0.000 1.190 273 A CA 1.417 53.425 52.037 -0.048 0.000 0.617 273 A CB -0.591 18.376 19.000 -0.055 0.000 0.827 273 A HN 0.268 nan 8.150 nan 0.000 0.443 274 M N -0.286 119.322 119.600 0.014 0.000 2.089 274 M HA -0.239 4.240 4.480 -0.001 0.000 0.257 274 M C 0.353 176.676 176.300 0.037 0.000 1.071 274 M CA 2.370 57.711 55.300 0.070 0.000 1.096 274 M CB -0.617 32.076 32.600 0.154 0.000 1.330 274 M HN 0.322 nan 8.290 nan 0.000 0.403 275 D N 0.134 120.541 120.400 0.012 0.000 2.324 275 D HA 0.051 4.691 4.640 -0.001 0.000 0.235 275 D C 0.952 177.246 176.300 -0.011 0.000 1.095 275 D CA 0.684 54.684 54.000 -0.000 0.000 0.871 275 D CB 0.312 41.102 40.800 -0.016 0.000 0.906 275 D HN 0.537 nan 8.370 nan 0.000 0.522 276 S N -1.227 114.466 115.700 -0.011 0.000 6.857 276 S HA -0.100 4.370 4.470 -0.001 0.000 0.074 276 S C -0.151 174.436 174.600 -0.022 0.000 1.363 276 S CA -0.635 57.554 58.200 -0.019 0.000 1.202 276 S CB 0.109 63.291 63.200 -0.029 0.000 1.621 276 S HN 0.115 nan 8.310 nan 0.000 0.554 277 D N 3.030 123.411 120.400 -0.033 0.000 2.885 277 D HA 0.137 4.776 4.640 -0.001 0.000 0.234 277 D C 0.712 176.987 176.300 -0.040 0.000 1.129 277 D CA -0.125 53.846 54.000 -0.049 0.000 0.991 277 D CB 0.238 41.000 40.800 -0.064 0.000 1.137 277 D HN 0.632 nan 8.370 nan 0.000 0.459 278 K N 1.007 121.399 120.400 -0.013 0.000 2.404 278 K HA -0.021 4.299 4.320 -0.001 0.000 0.194 278 K C 0.821 177.463 176.600 0.070 0.000 1.023 278 K CA -0.183 56.121 56.287 0.028 0.000 1.094 278 K CB -0.019 32.500 32.500 0.031 0.000 0.841 278 K HN 0.071 nan 8.250 nan 0.000 0.523 279 N N -0.034 118.702 118.700 0.060 0.000 2.069 279 N HA -0.118 4.621 4.740 -0.001 0.000 0.191 279 N C -0.320 175.438 175.510 0.413 0.000 1.031 279 N CA 0.937 54.102 53.050 0.193 0.000 0.852 279 N CB 0.017 38.579 38.487 0.124 0.000 1.018 279 N HN 0.248 nan 8.380 nan 0.000 0.423 280 H N -0.016 119.067 119.070 0.021 0.000 2.587 280 H HA 0.324 4.880 4.556 -0.001 0.000 0.325 280 H C -0.574 174.765 175.328 0.018 0.000 1.012 280 H CA -0.681 55.378 56.048 0.019 0.000 1.213 280 H CB 0.775 30.528 29.762 -0.015 0.000 1.431 280 H HN 0.001 nan 8.280 nan 0.000 0.492 281 I N 5.143 125.821 120.570 0.181 0.000 2.331 281 I HA 0.166 4.335 4.170 -0.001 0.000 0.292 281 I C -1.720 174.424 176.117 0.045 0.000 0.998 281 I CA -2.847 58.529 61.300 0.127 0.000 1.267 281 I CB 1.420 39.567 38.000 0.244 0.000 1.386 281 I HN 0.381 nan 8.210 nan 0.000 0.476 282 P HA 0.055 nan 4.420 nan 0.000 0.237 282 P C 1.058 178.271 177.300 -0.145 0.000 1.723 282 P CA -0.228 62.788 63.100 -0.141 0.000 0.882 282 P CB -0.741 30.895 31.700 -0.105 0.000 1.810 283 F N -0.176 119.742 119.950 -0.054 0.000 2.307 283 F HA -0.033 4.494 4.527 -0.001 0.000 0.301 283 F C 1.619 177.434 175.800 0.025 0.000 1.076 283 F CA 0.616 58.611 58.000 -0.008 0.000 1.383 283 F CB -1.056 38.007 39.000 0.104 0.000 1.055 283 F HN -0.150 nan 8.300 nan 0.000 0.526 284 R N 0.522 120.831 120.500 -0.319 0.000 2.323 284 R HA -0.054 4.286 4.340 -0.001 0.000 0.198 284 R C 1.014 177.280 176.300 -0.057 0.000 0.988 284 R CA 0.548 56.556 56.100 -0.153 0.000 1.041 284 R CB -0.516 29.612 30.300 -0.287 0.000 0.926 284 R HN 0.268 nan 8.270 nan 0.000 0.476 285 D N 0.262 120.633 120.400 -0.048 0.000 2.263 285 D HA -0.068 4.571 4.640 -0.001 0.000 0.208 285 D C 0.411 176.726 176.300 0.025 0.000 0.971 285 D CA 1.080 55.068 54.000 -0.021 0.000 0.867 285 D CB 0.221 41.004 40.800 -0.030 0.000 0.929 285 D HN 0.210 nan 8.370 nan 0.000 0.492 286 S N -1.716 114.023 115.700 0.064 0.000 2.547 286 S HA 0.310 4.779 4.470 -0.001 0.000 0.270 286 S C 0.517 175.194 174.600 0.129 0.000 1.150 286 S CA -0.849 57.407 58.200 0.092 0.000 0.850 286 S CB 2.267 65.528 63.200 0.102 0.000 1.118 286 S HN -0.199 nan 8.310 nan 0.000 0.461 287 E N 0.769 121.046 120.200 0.128 0.000 2.085 287 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 287 E C 1.686 178.397 176.600 0.185 0.000 0.994 287 E CA 1.839 58.327 56.400 0.146 0.000 0.801 287 E CB -0.370 29.409 29.700 0.131 0.000 0.743 287 E HN 0.645 nan 8.360 nan 0.000 0.453 288 L N 0.558 121.895 121.223 0.190 0.000 1.990 288 L HA -0.209 4.131 4.340 -0.001 0.000 0.213 288 L C 2.398 179.406 176.870 0.229 0.000 1.072 288 L CA 2.939 57.887 54.840 0.179 0.000 0.755 288 L CB -1.266 40.829 42.059 0.059 0.000 0.889 288 L HN 0.422 nan 8.230 nan 0.000 0.432 289 T N -3.281 111.422 114.554 0.247 0.000 2.951 289 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 289 T C 1.924 176.864 174.700 0.399 0.000 1.073 289 T CA 1.341 63.661 62.100 0.367 0.000 1.134 289 T CB -0.433 68.568 68.868 0.223 0.000 0.884 289 T HN 0.450 nan 8.240 nan 0.000 0.479 290 K N 1.312 121.905 120.400 0.321 0.000 2.001 290 K HA -0.062 4.257 4.320 -0.001 0.000 0.208 290 K C 2.485 179.188 176.600 0.173 0.000 1.048 290 K CA 1.605 58.091 56.287 0.332 0.000 0.932 290 K CB -0.444 32.220 32.500 0.273 0.000 0.715 290 K HN 0.370 nan 8.250 nan 0.000 0.437 291 V N -0.269 119.746 119.914 0.167 0.000 2.490 291 V HA -0.136 3.983 4.120 -0.001 0.000 0.250 291 V C 1.713 177.870 176.094 0.104 0.000 1.061 291 V CA 1.442 63.822 62.300 0.132 0.000 1.064 291 V CB -0.573 31.371 31.823 0.201 0.000 0.670 291 V HN 0.220 nan 8.190 nan 0.000 0.461 292 L N 0.949 122.250 121.223 0.129 0.000 2.629 292 L HA 0.232 4.572 4.340 -0.001 0.000 0.230 292 L C 2.657 179.480 176.870 -0.078 0.000 1.151 292 L CA 0.406 55.262 54.840 0.027 0.000 0.924 292 L CB -0.433 41.671 42.059 0.076 0.000 1.137 292 L HN 0.440 nan 8.230 nan 0.000 0.457 293 R N -0.611 119.869 120.500 -0.034 0.000 2.117 293 R HA -0.209 4.131 4.340 -0.001 0.000 0.243 293 R C 0.960 177.159 176.300 -0.169 0.000 1.143 293 R CA 1.836 57.867 56.100 -0.116 0.000 0.968 293 R CB -0.619 29.215 30.300 -0.777 0.000 0.863 293 R HN 0.218 nan 8.270 nan 0.000 0.444 294 D N 1.583 121.857 120.400 -0.210 0.000 2.265 294 D HA -0.133 4.506 4.640 -0.001 0.000 0.208 294 D C 1.935 178.104 176.300 -0.218 0.000 0.977 294 D CA 1.434 55.325 54.000 -0.182 0.000 0.871 294 D CB -0.195 40.513 40.800 -0.154 0.000 0.925 294 D HN 0.621 nan 8.370 nan 0.000 0.485 295 I N -2.959 117.376 120.570 -0.391 0.000 3.111 295 I HA -0.024 4.145 4.170 -0.001 0.000 0.272 295 I C 0.991 176.866 176.117 -0.403 0.000 1.268 295 I CA 0.621 61.652 61.300 -0.450 0.000 1.467 295 I CB -0.464 37.208 38.000 -0.546 0.000 1.087 295 I HN -0.234 nan 8.210 nan 0.000 0.467 296 F N 1.749 121.707 119.950 0.014 0.000 2.692 296 F HA 0.167 4.694 4.527 -0.001 0.000 0.303 296 F C 1.531 177.345 175.800 0.022 0.000 1.114 296 F CA -0.330 57.689 58.000 0.032 0.000 1.361 296 F CB 0.361 39.398 39.000 0.062 0.000 1.063 296 F HN 0.034 nan 8.300 nan 0.000 0.550 297 V N -2.073 117.900 119.914 0.098 0.000 3.140 297 V HA 0.613 4.732 4.120 -0.001 0.000 0.379 297 V C 1.232 177.351 176.094 0.041 0.000 1.296 297 V CA 0.323 62.663 62.300 0.066 0.000 1.351 297 V CB -0.557 31.276 31.823 0.018 0.000 1.311 297 V HN 0.489 nan 8.190 nan 0.000 0.508 298 G N 2.820 111.650 108.800 0.050 0.000 3.078 298 G HA2 -0.489 3.471 3.960 -0.001 0.000 0.227 298 G HA3 -0.489 3.471 3.960 -0.001 0.000 0.227 298 G C 0.997 175.902 174.900 0.008 0.000 1.306 298 G CA 0.982 46.100 45.100 0.031 0.000 0.841 298 G HN 0.881 nan 8.290 nan 0.000 0.530 299 K N 1.336 121.733 120.400 -0.004 0.000 2.366 299 K HA 0.475 4.795 4.320 -0.001 0.000 0.198 299 K C 1.351 177.929 176.600 -0.037 0.000 1.044 299 K CA 1.107 57.381 56.287 -0.021 0.000 0.973 299 K CB -0.070 32.415 32.500 -0.025 0.000 0.767 299 K HN 0.409 nan 8.250 nan 0.000 0.475 300 S N 1.247 116.922 115.700 -0.041 0.000 2.569 300 S HA 0.081 4.551 4.470 -0.001 0.000 0.274 300 S C -0.133 174.435 174.600 -0.053 0.000 1.353 300 S CA -0.162 57.999 58.200 -0.063 0.000 1.023 300 S CB 0.376 63.532 63.200 -0.073 0.000 0.876 300 S HN 0.172 nan 8.310 nan 0.000 0.540 301 K N 1.829 122.185 120.400 -0.072 0.000 2.502 301 K HA 0.469 4.789 4.320 -0.001 0.000 0.254 301 K C -0.699 175.863 176.600 -0.064 0.000 0.947 301 K CA -0.330 55.922 56.287 -0.060 0.000 0.834 301 K CB 1.823 34.278 32.500 -0.074 0.000 1.112 301 K HN 0.553 nan 8.250 nan 0.000 0.427 302 S N 3.449 119.137 115.700 -0.020 0.000 2.570 302 S HA 0.742 5.212 4.470 -0.001 0.000 0.286 302 S C -1.128 173.504 174.600 0.053 0.000 1.099 302 S CA -0.807 57.405 58.200 0.019 0.000 0.913 302 S CB 1.349 64.607 63.200 0.097 0.000 1.085 302 S HN 0.608 nan 8.310 nan 0.000 0.480 303 I N 3.525 124.147 120.570 0.086 0.000 2.686 303 I HA 0.568 4.737 4.170 -0.001 0.000 0.295 303 I C -1.136 175.115 176.117 0.222 0.000 1.114 303 I CA -0.914 60.453 61.300 0.113 0.000 1.038 303 I CB 1.960 40.000 38.000 0.068 0.000 1.238 303 I HN 0.868 nan 8.210 nan 0.000 0.420 304 M N 8.429 128.148 119.600 0.198 0.000 2.181 304 M HA 0.547 5.027 4.480 -0.001 0.000 0.323 304 M C -1.759 174.656 176.300 0.191 0.000 1.004 304 M CA -0.556 54.886 55.300 0.237 0.000 0.941 304 M CB 1.210 33.892 32.600 0.138 0.000 1.579 304 M HN 0.445 nan 8.290 nan 0.000 0.427 305 I N 4.756 125.464 120.570 0.231 0.000 2.304 305 I HA 0.387 4.557 4.170 -0.001 0.000 0.291 305 I C 0.102 176.358 176.117 0.231 0.000 1.018 305 I CA -0.550 60.883 61.300 0.220 0.000 1.260 305 I CB 1.426 39.560 38.000 0.222 0.000 1.390 305 I HN 0.778 nan 8.210 nan 0.000 0.475 306 A N 7.152 130.090 122.820 0.196 0.000 2.294 306 A HA 0.406 4.725 4.320 -0.001 0.000 0.316 306 A C -0.198 177.494 177.584 0.179 0.000 1.359 306 A CA -0.693 51.470 52.037 0.211 0.000 0.956 306 A CB -0.027 19.047 19.000 0.123 0.000 1.155 306 A HN 0.722 nan 8.150 nan 0.000 0.544 307 N N 2.306 121.115 118.700 0.182 0.000 2.499 307 N HA 0.502 5.242 4.740 -0.001 0.000 0.281 307 N C -0.464 175.107 175.510 0.101 0.000 1.098 307 N CA 0.129 53.262 53.050 0.138 0.000 0.979 307 N CB 1.622 40.186 38.487 0.128 0.000 1.121 307 N HN 0.747 nan 8.380 nan 0.000 0.466 308 I N -1.901 118.717 120.570 0.080 0.000 2.647 308 I HA 0.453 4.622 4.170 -0.001 0.000 0.295 308 I C -0.335 175.807 176.117 0.043 0.000 1.078 308 I CA -0.851 60.480 61.300 0.050 0.000 1.048 308 I CB 2.064 40.081 38.000 0.029 0.000 1.239 308 I HN 0.079 nan 8.210 nan 0.000 0.421 309 S N 5.421 121.139 115.700 0.030 0.000 2.562 309 S HA 0.415 4.885 4.470 -0.001 0.000 0.275 309 S C -1.712 172.904 174.600 0.026 0.000 1.281 309 S CA -0.929 57.285 58.200 0.023 0.000 1.045 309 S CB 1.229 64.438 63.200 0.015 0.000 0.962 309 S HN 0.667 nan 8.310 nan 0.000 0.503 310 P HA 0.084 nan 4.420 nan 0.000 0.261 310 P C 0.294 177.613 177.300 0.031 0.000 1.268 310 P CA 0.134 63.254 63.100 0.033 0.000 0.833 310 P CB -0.188 31.531 31.700 0.033 0.000 1.231 311 T N -2.665 111.904 114.554 0.024 0.000 2.874 311 T HA 0.345 4.695 4.350 -0.001 0.000 0.281 311 T C 1.511 176.225 174.700 0.024 0.000 0.994 311 T CA -0.626 61.487 62.100 0.021 0.000 1.015 311 T CB 0.833 69.710 68.868 0.014 0.000 1.028 311 T HN -0.230 nan 8.240 nan 0.000 0.523 312 I N 1.388 121.971 120.570 0.022 0.000 2.194 312 I HA -0.244 3.926 4.170 -0.001 0.000 0.246 312 I C 2.896 179.024 176.117 0.018 0.000 1.093 312 I CA 1.949 63.262 61.300 0.021 0.000 1.355 312 I CB -0.498 37.511 38.000 0.015 0.000 1.046 312 I HN 0.894 nan 8.210 nan 0.000 0.413 313 S N -0.660 115.049 115.700 0.014 0.000 2.442 313 S HA -0.165 4.304 4.470 -0.001 0.000 0.236 313 S C 1.754 176.362 174.600 0.012 0.000 1.007 313 S CA 0.987 59.195 58.200 0.012 0.000 0.965 313 S CB -0.915 62.290 63.200 0.009 0.000 0.773 313 S HN 0.490 nan 8.310 nan 0.000 0.504 314 C N 0.674 119.982 119.300 0.014 0.000 2.697 314 C HA 0.342 4.802 4.460 -0.001 0.000 0.267 314 C C 2.717 177.717 174.990 0.017 0.000 1.278 314 C CA -0.696 58.330 59.018 0.013 0.000 1.708 314 C CB -2.213 25.534 27.740 0.012 0.000 1.860 314 C HN 0.840 nan 8.230 nan 0.000 0.589 315 C N 1.383 120.698 119.300 0.025 0.000 2.398 315 C HA -0.180 4.279 4.460 -0.001 0.000 0.276 315 C C 2.740 177.746 174.990 0.026 0.000 1.222 315 C CA 2.063 61.102 59.018 0.035 0.000 1.746 315 C CB -1.167 26.602 27.740 0.048 0.000 2.039 315 C HN 0.729 nan 8.230 nan 0.000 0.470 316 E N -0.779 119.433 120.200 0.020 0.000 2.077 316 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 316 E C 2.217 178.822 176.600 0.008 0.000 0.989 316 E CA 1.312 57.720 56.400 0.014 0.000 0.800 316 E CB -0.191 29.519 29.700 0.016 0.000 0.746 316 E HN 0.633 nan 8.360 nan 0.000 0.452 317 Q N -0.131 119.673 119.800 0.007 0.000 2.167 317 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 317 Q C 2.229 178.231 176.000 0.002 0.000 0.970 317 Q CA 1.537 57.343 55.803 0.005 0.000 0.855 317 Q CB -0.385 28.352 28.738 -0.002 0.000 0.911 317 Q HN 0.304 nan 8.270 nan 0.000 0.438 318 T N 1.836 116.387 114.554 -0.005 0.000 2.777 318 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 318 T C 2.078 176.727 174.700 -0.086 0.000 1.040 318 T CA 0.721 62.805 62.100 -0.026 0.000 1.141 318 T CB -0.204 68.658 68.868 -0.009 0.000 0.868 318 T HN 0.161 nan 8.240 nan 0.000 0.444 319 L N 1.176 122.362 121.223 -0.063 0.000 2.042 319 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 319 L C 2.586 179.418 176.870 -0.063 0.000 1.076 319 L CA 1.072 55.858 54.840 -0.090 0.000 0.749 319 L CB -0.673 41.352 42.059 -0.056 0.000 0.893 319 L HN 0.213 nan 8.230 nan 0.000 0.432 320 N N -0.559 118.137 118.700 -0.007 0.000 2.104 320 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 320 N C 1.853 177.407 175.510 0.074 0.000 1.024 320 N CA 1.854 54.930 53.050 0.043 0.000 0.853 320 N CB -0.607 37.913 38.487 0.056 0.000 1.008 320 N HN 0.241 nan 8.380 nan 0.000 0.424 321 T N 1.582 116.174 114.554 0.064 0.000 2.746 321 T HA 0.001 4.351 4.350 -0.001 0.000 0.267 321 T C 2.062 176.749 174.700 -0.021 0.000 1.039 321 T CA 0.724 62.903 62.100 0.132 0.000 1.142 321 T CB -0.184 68.770 68.868 0.144 0.000 0.866 321 T HN 0.137 nan 8.240 nan 0.000 0.444 322 L N 0.115 121.210 121.223 -0.213 0.000 2.156 322 L HA 0.013 4.352 4.340 -0.001 0.000 0.208 322 L C 2.814 179.523 176.870 -0.269 0.000 1.095 322 L CA 1.105 55.663 54.840 -0.471 0.000 0.770 322 L CB -0.394 40.922 42.059 -1.239 0.000 0.914 322 L HN 0.134 nan 8.230 nan 0.000 0.439 323 R N -0.918 119.529 120.500 -0.088 0.000 2.073 323 R HA -0.214 4.126 4.340 -0.001 0.000 0.234 323 R C 2.309 178.645 176.300 0.060 0.000 1.134 323 R CA 1.778 57.941 56.100 0.105 0.000 0.952 323 R CB -0.614 29.763 30.300 0.128 0.000 0.850 323 R HN 0.245 nan 8.270 nan 0.000 0.433 324 Y N 1.324 121.575 120.300 -0.082 0.000 2.207 324 Y HA -0.239 4.310 4.550 -0.001 0.000 0.287 324 Y C 2.275 178.050 175.900 -0.209 0.000 1.156 324 Y CA 1.721 59.733 58.100 -0.146 0.000 1.182 324 Y CB 0.038 38.371 38.460 -0.211 0.000 0.979 324 Y HN -0.041 nan 8.280 nan 0.000 0.521 325 S N -0.760 114.913 115.700 -0.046 0.000 2.406 325 S HA -0.152 4.318 4.470 -0.001 0.000 0.228 325 S C 2.048 176.595 174.600 -0.089 0.000 1.020 325 S CA 1.187 59.331 58.200 -0.092 0.000 0.965 325 S CB -0.279 62.880 63.200 -0.069 0.000 0.798 325 S HN 0.508 nan 8.310 nan 0.000 0.488 326 S N 1.651 117.329 115.700 -0.036 0.000 2.383 326 S HA 0.005 4.475 4.470 -0.001 0.000 0.227 326 S C 1.831 176.391 174.600 -0.067 0.000 1.026 326 S CA 0.741 58.942 58.200 0.002 0.000 0.981 326 S CB -0.137 63.132 63.200 0.114 0.000 0.818 326 S HN 0.443 nan 8.310 nan 0.000 0.472 327 R N 0.828 121.247 120.500 -0.135 0.000 2.153 327 R HA 0.012 4.352 4.340 -0.001 0.000 0.218 327 R C 2.413 178.571 176.300 -0.236 0.000 1.072 327 R CA 1.283 57.275 56.100 -0.180 0.000 0.990 327 R CB -0.503 29.662 30.300 -0.225 0.000 0.889 327 R HN 0.514 nan 8.270 nan 0.000 0.452 328 V N -1.123 118.601 119.914 -0.316 0.000 2.649 328 V HA -0.003 4.117 4.120 -0.001 0.000 0.248 328 V C 2.050 178.048 176.094 -0.159 0.000 1.054 328 V CA 1.130 63.256 62.300 -0.290 0.000 1.073 328 V CB -0.316 31.283 31.823 -0.372 0.000 0.699 328 V HN -0.066 nan 8.190 nan 0.000 0.463 329 K N 1.594 121.921 120.400 -0.122 0.000 2.281 329 K HA -0.041 4.278 4.320 -0.001 0.000 0.203 329 K C 1.176 177.739 176.600 -0.062 0.000 1.046 329 K CA 0.604 56.848 56.287 -0.072 0.000 0.938 329 K CB -0.951 31.519 32.500 -0.050 0.000 0.737 329 K HN 0.730 nan 8.250 nan 0.000 0.458 330 N N 0.000 118.654 118.700 -0.077 0.000 1.763 330 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 330 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 330 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 330 N HN 0.000 nan 8.380 nan 0.000 0.667