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 1jee_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAPHGGILQD LIARDALKKN ELLSEAQSSD ILVWNLTPRQ LCDIELILNG DATA SEQUENCE GFSPLTGFLN ENDYSSVVTD SRLADGTLWT IPITLDVDEA FANQIKPDTR DATA SEQUENCE IALFQDDEIP IAILTVQDVY KPNKTIEAEK VFRGDPEHPA ISYLFNVAGD DATA SEQUENCE YYVGGSLEAI QLPQHYDYPG LRKTPAQLRL EFQSRQWDRV VAFQTRNPMH DATA SEQUENCE RAHRELTVRA AREANAKVLI HPVVGLTKPG DIDHHTRVRV YQEIIKRYPN DATA SEQUENCE GIAFLSLLPL AMRMSGDREA VWHAIIRKNY GASHFIVGRD HAGPGKNSKG DATA SEQUENCE VDFYGPYDAQ ELVESYKHEL DIEVVPFRMV TYLPDEDRYA PIDQIDTTKT DATA SEQUENCE RTLNISGTEL RRRLRVGGEI PEWFSYPEVV KILRESNPPR PKQGFSIVLG DATA SEQUENCE NSLTVSREQL SIALLSTFLQ FGGGRYYKIF EHNNKTELLS LIQDFIGSGS DATA SEQUENCE GLIIPNQWED DKDSVVGKQN VYLLDTSSSA DIQLESADEP ISHIVQKVVL DATA SEQUENCE FLEDNGFFVF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.333 177.300 0.056 0.000 1.155 2 P CA 0.000 63.133 63.100 0.055 0.000 0.800 2 P CB 0.000 31.731 31.700 0.051 0.000 0.726 3 A N 2.120 124.969 122.820 0.050 0.000 2.462 3 A HA 0.544 4.864 4.320 -0.000 0.000 0.243 3 A C -2.010 175.612 177.584 0.063 0.000 1.076 3 A CA -0.644 51.419 52.037 0.044 0.000 0.773 3 A CB -0.771 18.248 19.000 0.033 0.000 1.010 3 A HN 0.391 nan 8.150 nan 0.000 0.493 4 P HA -0.026 nan 4.420 nan 0.000 0.268 4 P C -0.379 176.999 177.300 0.130 0.000 1.208 4 P CA 0.183 63.331 63.100 0.082 0.000 0.777 4 P CB 0.226 31.951 31.700 0.041 0.000 0.875 5 H N 0.871 119.982 119.070 0.069 0.000 3.107 5 H HA 0.242 4.798 4.556 -0.000 0.000 0.301 5 H C 1.697 177.067 175.328 0.070 0.000 0.981 5 H CA 2.314 58.416 56.048 0.091 0.000 1.443 5 H CB -0.624 29.238 29.762 0.167 0.000 1.479 5 H HN 0.784 nan 8.280 nan 0.000 0.564 6 G N 2.484 111.162 108.800 -0.203 0.000 2.213 6 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 6 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 6 G C 1.248 176.106 174.900 -0.070 0.000 0.991 6 G CA 0.700 45.710 45.100 -0.150 0.000 0.629 6 G HN 1.730 nan 8.290 nan 0.000 0.517 7 G N -0.809 107.973 108.800 -0.031 0.000 2.284 7 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.230 7 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.230 7 G C 0.283 175.178 174.900 -0.008 0.000 1.021 7 G CA 0.503 45.594 45.100 -0.015 0.000 0.619 7 G HN 1.420 nan 8.290 nan 0.000 0.510 8 I N 1.341 121.904 120.570 -0.011 0.000 2.436 8 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 8 I C -0.122 175.988 176.117 -0.012 0.000 1.010 8 I CA -1.093 60.199 61.300 -0.014 0.000 1.098 8 I CB 1.909 39.895 38.000 -0.023 0.000 1.266 8 I HN 0.117 nan 8.210 nan 0.000 0.434 9 L N 7.129 128.339 121.223 -0.021 0.000 2.433 9 L HA 0.109 4.449 4.340 -0.000 0.000 0.275 9 L C 0.549 177.393 176.870 -0.043 0.000 1.128 9 L CA 0.463 55.282 54.840 -0.035 0.000 0.875 9 L CB 0.201 42.225 42.059 -0.058 0.000 1.171 9 L HN 0.510 nan 8.230 nan 0.000 0.463 10 Q N 3.227 123.003 119.800 -0.040 0.000 2.938 10 Q HA 0.065 4.405 4.340 -0.000 0.000 0.343 10 Q C -0.526 175.437 176.000 -0.062 0.000 1.185 10 Q CA -0.030 55.745 55.803 -0.045 0.000 0.939 10 Q CB -0.444 28.271 28.738 -0.037 0.000 1.480 10 Q HN 0.589 nan 8.270 nan 0.000 0.442 11 D N 1.139 121.496 120.400 -0.071 0.000 2.441 11 D HA 0.000 4.640 4.640 -0.000 0.000 0.243 11 D C 0.846 177.107 176.300 -0.065 0.000 1.257 11 D CA 0.009 53.960 54.000 -0.082 0.000 1.027 11 D CB 0.156 40.903 40.800 -0.088 0.000 1.084 11 D HN 0.289 nan 8.370 nan 0.000 0.514 12 L N 3.349 124.534 121.223 -0.063 0.000 2.376 12 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 12 L C 2.070 178.911 176.870 -0.048 0.000 1.133 12 L CA 0.067 54.876 54.840 -0.052 0.000 0.816 12 L CB -0.152 41.876 42.059 -0.050 0.000 0.933 12 L HN 0.444 nan 8.230 nan 0.000 0.449 13 I N 0.685 121.222 120.570 -0.055 0.000 2.252 13 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 13 I C 2.825 178.915 176.117 -0.046 0.000 1.102 13 I CA 1.585 62.855 61.300 -0.050 0.000 1.385 13 I CB -1.161 36.806 38.000 -0.055 0.000 1.064 13 I HN 0.202 nan 8.210 nan 0.000 0.414 14 A N 0.689 123.480 122.820 -0.050 0.000 1.873 14 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 14 A C 2.546 180.107 177.584 -0.038 0.000 1.186 14 A CA 1.567 53.577 52.037 -0.045 0.000 0.616 14 A CB -0.667 18.303 19.000 -0.050 0.000 0.823 14 A HN 0.321 nan 8.150 nan 0.000 0.442 15 R N -0.314 120.163 120.500 -0.039 0.000 2.083 15 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 15 R C 0.436 176.719 176.300 -0.028 0.000 1.137 15 R CA 1.993 58.073 56.100 -0.033 0.000 0.951 15 R CB -0.305 29.974 30.300 -0.034 0.000 0.851 15 R HN 0.385 nan 8.270 nan 0.000 0.434 16 D N -0.023 120.360 120.400 -0.029 0.000 2.328 16 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 16 D C 1.284 177.569 176.300 -0.024 0.000 1.072 16 D CA 0.575 54.561 54.000 -0.024 0.000 0.850 16 D CB 0.486 41.273 40.800 -0.023 0.000 0.922 16 D HN 0.327 nan 8.370 nan 0.000 0.516 17 A N 0.835 123.639 122.820 -0.027 0.000 1.896 17 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 17 A C 1.770 179.341 177.584 -0.021 0.000 1.206 17 A CA 1.237 53.258 52.037 -0.026 0.000 0.647 17 A CB -0.592 18.391 19.000 -0.027 0.000 0.828 17 A HN 0.236 nan 8.150 nan 0.000 0.455 18 L N -0.722 120.490 121.223 -0.018 0.000 2.551 18 L HA 0.004 4.344 4.340 -0.000 0.000 0.228 18 L C 1.794 178.656 176.870 -0.012 0.000 1.153 18 L CA 1.545 56.376 54.840 -0.015 0.000 0.851 18 L CB -0.678 41.373 42.059 -0.013 0.000 0.959 18 L HN 0.408 nan 8.230 nan 0.000 0.451 19 K N -1.130 119.262 120.400 -0.013 0.000 2.358 19 K HA -0.021 4.299 4.320 -0.000 0.000 0.197 19 K C 1.703 178.296 176.600 -0.012 0.000 1.025 19 K CA -0.185 56.096 56.287 -0.010 0.000 1.104 19 K CB 0.572 33.067 32.500 -0.009 0.000 0.855 19 K HN -0.054 nan 8.250 nan 0.000 0.531 20 K N 2.241 122.631 120.400 -0.017 0.000 2.001 20 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 20 K C 1.255 177.844 176.600 -0.018 0.000 1.050 20 K CA 2.047 58.321 56.287 -0.022 0.000 0.934 20 K CB -0.221 32.264 32.500 -0.024 0.000 0.718 20 K HN 0.161 nan 8.250 nan 0.000 0.443 21 N N -0.522 118.170 118.700 -0.014 0.000 2.166 21 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 21 N C 1.486 176.993 175.510 -0.004 0.000 1.019 21 N CA 1.322 54.366 53.050 -0.009 0.000 0.856 21 N CB -0.059 38.424 38.487 -0.007 0.000 0.993 21 N HN 0.297 nan 8.380 nan 0.000 0.426 22 E N 1.008 121.207 120.200 -0.002 0.000 2.046 22 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 22 E C 1.953 178.557 176.600 0.008 0.000 0.982 22 E CA 0.639 57.042 56.400 0.004 0.000 0.800 22 E CB -0.232 29.470 29.700 0.004 0.000 0.756 22 E HN 0.289 nan 8.360 nan 0.000 0.449 23 L N 0.304 121.529 121.223 0.002 0.000 2.083 23 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 23 L C 2.403 179.274 176.870 0.002 0.000 1.083 23 L CA 0.826 55.669 54.840 0.005 0.000 0.752 23 L CB -0.356 41.700 42.059 -0.004 0.000 0.899 23 L HN 0.183 nan 8.230 nan 0.000 0.433 24 L N -1.028 120.189 121.223 -0.010 0.000 2.056 24 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 24 L C 2.852 179.730 176.870 0.012 0.000 1.078 24 L CA 1.234 56.063 54.840 -0.018 0.000 0.749 24 L CB -0.142 41.903 42.059 -0.025 0.000 0.901 24 L HN 0.233 nan 8.230 nan 0.000 0.433 25 S N -0.535 115.176 115.700 0.018 0.000 2.355 25 S HA -0.272 4.198 4.470 -0.000 0.000 0.222 25 S C 1.928 176.556 174.600 0.048 0.000 1.031 25 S CA 1.727 59.945 58.200 0.031 0.000 0.993 25 S CB -0.173 63.041 63.200 0.023 0.000 0.859 25 S HN 0.479 nan 8.310 nan 0.000 0.453 26 E N 0.349 120.576 120.200 0.045 0.000 2.118 26 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 26 E C 2.057 178.714 176.600 0.095 0.000 0.992 26 E CA 1.058 57.494 56.400 0.060 0.000 0.804 26 E CB -0.388 29.344 29.700 0.052 0.000 0.741 26 E HN 0.606 nan 8.360 nan 0.000 0.458 27 A N 0.549 123.428 122.820 0.098 0.000 1.972 27 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 27 A C 1.892 179.649 177.584 0.287 0.000 1.169 27 A CA 1.489 53.629 52.037 0.171 0.000 0.635 27 A CB -0.262 18.759 19.000 0.035 0.000 0.810 27 A HN 0.332 nan 8.150 nan 0.000 0.446 28 Q N 0.267 120.182 119.800 0.192 0.000 2.247 28 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 28 Q C 0.245 176.317 176.000 0.119 0.000 0.872 28 Q CA 0.194 56.117 55.803 0.200 0.000 0.951 28 Q CB 0.319 29.147 28.738 0.150 0.000 1.099 28 Q HN 0.689 nan 8.270 nan 0.000 0.501 29 S N -0.060 115.700 115.700 0.099 0.000 2.531 29 S HA 0.039 4.509 4.470 -0.000 0.000 0.279 29 S C 1.226 175.859 174.600 0.056 0.000 1.305 29 S CA -0.078 58.161 58.200 0.065 0.000 1.058 29 S CB 1.470 64.704 63.200 0.057 0.000 0.899 29 S HN 0.289 nan 8.310 nan 0.000 0.493 30 S N 1.204 116.926 115.700 0.037 0.000 2.537 30 S HA -0.122 4.348 4.470 -0.000 0.000 0.240 30 S C 0.705 175.318 174.600 0.021 0.000 0.981 30 S CA 1.106 59.319 58.200 0.022 0.000 0.948 30 S CB -0.454 62.754 63.200 0.014 0.000 0.759 30 S HN 0.793 nan 8.310 nan 0.000 0.531 31 D N 0.667 121.085 120.400 0.029 0.000 2.240 31 D HA 0.311 4.951 4.640 -0.000 0.000 0.206 31 D C 0.620 176.940 176.300 0.035 0.000 0.963 31 D CA -0.011 54.005 54.000 0.026 0.000 0.863 31 D CB 0.037 40.851 40.800 0.023 0.000 0.973 31 D HN 0.507 nan 8.370 nan 0.000 0.501 32 I N 1.037 121.639 120.570 0.052 0.000 2.754 32 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 32 I C -0.368 175.799 176.117 0.083 0.000 1.166 32 I CA -0.561 60.783 61.300 0.074 0.000 1.417 32 I CB 0.647 38.710 38.000 0.105 0.000 1.382 32 I HN -0.161 nan 8.210 nan 0.000 0.588 33 L N 7.851 129.139 121.223 0.107 0.000 2.349 33 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 33 L C -0.720 176.302 176.870 0.253 0.000 1.115 33 L CA 0.163 55.099 54.840 0.159 0.000 0.820 33 L CB 1.170 43.301 42.059 0.121 0.000 1.135 33 L HN 0.338 nan 8.230 nan 0.000 0.445 34 V N 5.021 125.083 119.914 0.247 0.000 2.555 34 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 34 V C -0.896 175.295 176.094 0.162 0.000 1.038 34 V CA -0.754 61.642 62.300 0.160 0.000 0.887 34 V CB 1.805 33.513 31.823 -0.191 0.000 0.991 34 V HN 0.836 nan 8.190 nan 0.000 0.434 35 W N 4.830 126.074 121.300 -0.095 0.000 2.600 35 W HA 0.485 5.145 4.660 -0.000 0.000 0.325 35 W C -0.864 175.567 176.519 -0.146 0.000 1.034 35 W CA -0.725 56.397 57.345 -0.371 0.000 1.226 35 W CB 1.831 30.974 29.460 -0.529 0.000 1.379 35 W HN 0.677 nan 8.180 nan 0.000 0.466 36 N N 5.388 123.535 118.700 -0.923 0.000 2.414 36 N HA 0.236 4.976 4.740 -0.000 0.000 0.256 36 N C -0.237 174.818 175.510 -0.758 0.000 1.029 36 N CA -0.173 52.526 53.050 -0.585 0.000 0.948 36 N CB 0.688 38.909 38.487 -0.444 0.000 1.102 36 N HN 0.408 nan 8.380 nan 0.000 0.496 37 L N 2.125 123.195 121.223 -0.254 0.000 2.559 37 L HA 0.051 4.391 4.340 -0.000 0.000 0.282 37 L C 1.261 178.106 176.870 -0.042 0.000 1.232 37 L CA -0.089 54.741 54.840 -0.016 0.000 0.885 37 L CB -0.188 41.941 42.059 0.117 0.000 1.131 37 L HN 0.602 nan 8.230 nan 0.000 0.498 38 T N -0.179 114.420 114.554 0.074 0.000 2.849 38 T HA 0.247 4.597 4.350 -0.000 0.000 0.284 38 T C -1.781 172.988 174.700 0.115 0.000 1.004 38 T CA -1.759 60.389 62.100 0.080 0.000 1.021 38 T CB 1.441 70.410 68.868 0.169 0.000 1.013 38 T HN 0.334 nan 8.240 nan 0.000 0.527 39 P HA -0.137 nan 4.420 nan 0.000 0.215 39 P C 1.706 179.091 177.300 0.142 0.000 1.163 39 P CA 1.172 64.344 63.100 0.121 0.000 0.894 39 P CB 0.027 31.802 31.700 0.125 0.000 0.791 40 R N -0.233 120.365 120.500 0.164 0.000 2.096 40 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 40 R C 2.313 178.717 176.300 0.173 0.000 1.127 40 R CA 1.556 57.729 56.100 0.123 0.000 0.968 40 R CB -0.390 29.913 30.300 0.005 0.000 0.861 40 R HN 0.268 nan 8.270 nan 0.000 0.440 41 Q N 0.069 119.987 119.800 0.197 0.000 2.119 41 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 41 Q C 2.206 178.359 176.000 0.254 0.000 0.972 41 Q CA 1.266 57.214 55.803 0.241 0.000 0.847 41 Q CB -0.033 28.825 28.738 0.200 0.000 0.903 41 Q HN 0.383 nan 8.270 nan 0.000 0.433 42 L N -0.249 121.081 121.223 0.179 0.000 2.083 42 L HA -0.258 4.082 4.340 -0.000 0.000 0.209 42 L C 2.446 179.397 176.870 0.133 0.000 1.083 42 L CA 0.819 55.739 54.840 0.135 0.000 0.752 42 L CB -0.363 41.746 42.059 0.083 0.000 0.899 42 L HN 0.426 nan 8.230 nan 0.000 0.433 43 C N -0.293 119.094 119.300 0.145 0.000 2.432 43 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 43 C C 2.419 177.481 174.990 0.120 0.000 1.249 43 C CA 0.603 59.693 59.018 0.120 0.000 1.725 43 C CB -0.745 27.069 27.740 0.123 0.000 2.028 43 C HN 0.554 nan 8.230 nan 0.000 0.477 44 D N 0.608 121.153 120.400 0.242 0.000 2.084 44 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 44 D C 1.833 178.234 176.300 0.168 0.000 0.990 44 D CA 0.962 55.171 54.000 0.348 0.000 0.826 44 D CB -0.628 40.514 40.800 0.571 0.000 0.971 44 D HN 0.352 nan 8.370 nan 0.000 0.453 45 I N 1.205 121.916 120.570 0.234 0.000 2.248 45 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 45 I C 2.058 178.172 176.117 -0.005 0.000 1.107 45 I CA 1.543 62.918 61.300 0.126 0.000 1.373 45 I CB -0.151 37.996 38.000 0.245 0.000 1.055 45 I HN 0.025 nan 8.210 nan 0.000 0.418 46 E N -0.367 119.827 120.200 -0.010 0.000 2.107 46 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 46 E C 2.058 178.568 176.600 -0.149 0.000 0.982 46 E CA 0.776 57.145 56.400 -0.051 0.000 0.809 46 E CB -0.036 29.668 29.700 0.006 0.000 0.756 46 E HN 0.421 nan 8.360 nan 0.000 0.459 47 L N 0.821 121.861 121.223 -0.305 0.000 2.313 47 L HA -0.006 4.334 4.340 -0.000 0.000 0.214 47 L C 2.063 178.631 176.870 -0.503 0.000 1.119 47 L CA 0.854 55.336 54.840 -0.597 0.000 0.809 47 L CB -0.350 40.875 42.059 -1.390 0.000 0.933 47 L HN 0.340 nan 8.230 nan 0.000 0.449 48 I N -0.709 119.695 120.570 -0.276 0.000 2.339 48 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 48 I C 2.335 178.389 176.117 -0.104 0.000 1.096 48 I CA 0.717 61.963 61.300 -0.091 0.000 1.408 48 I CB -0.113 37.812 38.000 -0.125 0.000 1.092 48 I HN 0.122 nan 8.210 nan 0.000 0.423 49 L N 1.574 122.731 121.223 -0.110 0.000 2.131 49 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 49 L C 1.886 178.699 176.870 -0.094 0.000 1.092 49 L CA 1.292 56.079 54.840 -0.087 0.000 0.759 49 L CB -0.860 41.158 42.059 -0.068 0.000 0.903 49 L HN 0.494 nan 8.230 nan 0.000 0.435 50 N N -0.182 118.446 118.700 -0.120 0.000 2.336 50 N HA 0.047 4.787 4.740 -0.000 0.000 0.189 50 N C 1.214 176.617 175.510 -0.178 0.000 1.113 50 N CA 0.782 53.750 53.050 -0.138 0.000 0.858 50 N CB 0.579 38.984 38.487 -0.136 0.000 0.970 50 N HN 0.237 nan 8.380 nan 0.000 0.471 51 G N -1.311 107.401 108.800 -0.147 0.000 2.195 51 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 51 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 51 G C 1.104 175.920 174.900 -0.140 0.000 0.984 51 G CA 0.212 45.235 45.100 -0.129 0.000 0.633 51 G HN 0.654 nan 8.290 nan 0.000 0.525 52 G N -0.032 108.627 108.800 -0.235 0.000 2.450 52 G HA2 0.046 4.006 3.960 -0.000 0.000 0.220 52 G HA3 0.046 4.006 3.960 -0.000 0.000 0.220 52 G C 1.052 176.101 174.900 0.249 0.000 1.130 52 G CA 1.447 46.445 45.100 -0.170 0.000 0.760 52 G HN 0.467 nan 8.290 nan 0.000 0.557 53 F N 1.842 121.886 119.950 0.157 0.000 2.730 53 F HA 0.394 4.921 4.527 -0.000 0.000 0.295 53 F C 1.067 176.977 175.800 0.183 0.000 1.143 53 F CA -1.611 56.609 58.000 0.367 0.000 1.367 53 F CB -0.452 38.753 39.000 0.341 0.000 0.970 53 F HN -0.147 nan 8.300 nan 0.000 0.514 54 S N 3.628 119.505 115.700 0.294 0.000 2.552 54 S HA 0.010 4.480 4.470 -0.000 0.000 0.289 54 S C -1.175 173.569 174.600 0.240 0.000 1.304 54 S CA -0.515 57.780 58.200 0.158 0.000 1.063 54 S CB 0.554 63.821 63.200 0.112 0.000 0.848 54 S HN 0.179 nan 8.310 nan 0.000 0.499 55 P HA 0.090 nan 4.420 nan 0.000 0.249 55 P C -0.133 177.089 177.300 -0.131 0.000 1.229 55 P CA -0.019 63.053 63.100 -0.046 0.000 0.788 55 P CB 0.061 31.717 31.700 -0.072 0.000 1.072 56 L N 1.329 122.411 121.223 -0.234 0.000 2.516 56 L HA 0.012 4.352 4.340 -0.000 0.000 0.288 56 L C 1.619 178.417 176.870 -0.120 0.000 1.246 56 L CA 1.695 56.392 54.840 -0.239 0.000 0.844 56 L CB -0.381 41.503 42.059 -0.291 0.000 1.106 56 L HN 0.071 nan 8.230 nan 0.000 0.509 57 T N -1.844 112.634 114.554 -0.125 0.000 3.475 57 T HA 0.642 4.992 4.350 -0.000 0.000 0.310 57 T C 0.150 174.782 174.700 -0.113 0.000 0.963 57 T CA 0.069 62.111 62.100 -0.097 0.000 0.985 57 T CB -0.143 68.683 68.868 -0.070 0.000 1.198 57 T HN 0.934 nan 8.240 nan 0.000 0.508 58 G N 0.660 109.356 108.800 -0.172 0.000 2.321 58 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 58 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 58 G C -1.966 172.753 174.900 -0.301 0.000 1.287 58 G CA -1.026 43.947 45.100 -0.211 0.000 0.846 58 G HN 0.148 nan 8.290 nan 0.000 0.508 59 F N 0.999 120.967 119.950 0.030 0.000 2.396 59 F HA 0.494 5.021 4.527 -0.000 0.000 0.343 59 F C 1.270 177.082 175.800 0.020 0.000 1.104 59 F CA -0.636 57.375 58.000 0.019 0.000 1.161 59 F CB 1.268 40.266 39.000 -0.003 0.000 1.146 59 F HN 0.148 nan 8.300 nan 0.000 0.522 60 L N 4.359 125.691 121.223 0.182 0.000 2.578 60 L HA -0.057 4.283 4.340 -0.000 0.000 0.279 60 L C 0.709 177.730 176.870 0.253 0.000 1.227 60 L CA 0.129 55.063 54.840 0.157 0.000 0.900 60 L CB -0.285 41.877 42.059 0.172 0.000 1.144 60 L HN 0.757 nan 8.230 nan 0.000 0.496 61 N N 2.142 120.943 118.700 0.169 0.000 2.379 61 N HA 0.013 4.753 4.740 -0.000 0.000 0.260 61 N C 0.590 176.076 175.510 -0.040 0.000 1.254 61 N CA -0.828 52.310 53.050 0.146 0.000 0.958 61 N CB 1.054 39.571 38.487 0.050 0.000 1.208 61 N HN 0.653 nan 8.380 nan 0.000 0.532 62 E N 0.183 120.039 120.200 -0.573 0.000 2.118 62 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 62 E C 1.608 178.071 176.600 -0.230 0.000 0.992 62 E CA 1.235 57.099 56.400 -0.894 0.000 0.804 62 E CB -0.142 28.896 29.700 -1.102 0.000 0.741 62 E HN 0.689 nan 8.360 nan 0.000 0.458 63 N N -0.116 118.491 118.700 -0.154 0.000 2.043 63 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 63 N C 1.492 176.977 175.510 -0.042 0.000 1.037 63 N CA 1.501 54.503 53.050 -0.079 0.000 0.851 63 N CB -0.008 38.441 38.487 -0.063 0.000 1.027 63 N HN 0.158 nan 8.380 nan 0.000 0.422 64 D N -0.429 119.961 120.400 -0.017 0.000 2.149 64 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 64 D C 1.672 177.989 176.300 0.029 0.000 0.972 64 D CA 0.552 54.546 54.000 -0.010 0.000 0.835 64 D CB -0.315 40.469 40.800 -0.026 0.000 0.966 64 D HN 0.386 nan 8.370 nan 0.000 0.476 65 Y N 2.178 122.470 120.300 -0.013 0.000 2.128 65 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 65 Y C 2.423 178.345 175.900 0.036 0.000 1.154 65 Y CA 2.364 60.500 58.100 0.061 0.000 1.149 65 Y CB -0.505 38.083 38.460 0.213 0.000 0.976 65 Y HN -0.028 nan 8.280 nan 0.000 0.505 66 S N -1.670 113.885 115.700 -0.242 0.000 2.406 66 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 66 S C 2.248 176.714 174.600 -0.222 0.000 1.020 66 S CA 0.976 58.982 58.200 -0.324 0.000 0.965 66 S CB -0.871 62.258 63.200 -0.119 0.000 0.798 66 S HN 0.449 nan 8.310 nan 0.000 0.488 67 S N 0.900 116.519 115.700 -0.136 0.000 2.368 67 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 67 S C 1.801 176.344 174.600 -0.096 0.000 1.030 67 S CA 1.239 59.385 58.200 -0.090 0.000 0.999 67 S CB -0.562 62.605 63.200 -0.054 0.000 0.844 67 S HN 0.438 nan 8.310 nan 0.000 0.459 68 V N 1.207 121.054 119.914 -0.112 0.000 2.427 68 V HA -0.085 4.035 4.120 -0.000 0.000 0.248 68 V C 2.347 178.339 176.094 -0.171 0.000 1.051 68 V CA 1.482 63.732 62.300 -0.084 0.000 1.048 68 V CB -0.493 31.326 31.823 -0.007 0.000 0.666 68 V HN 0.375 nan 8.190 nan 0.000 0.456 69 V N 0.791 120.525 119.914 -0.300 0.000 2.307 69 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 69 V C 2.635 178.614 176.094 -0.192 0.000 1.045 69 V CA 2.572 64.683 62.300 -0.314 0.000 1.024 69 V CB -0.892 30.659 31.823 -0.453 0.000 0.651 69 V HN 0.798 nan 8.190 nan 0.000 0.449 70 T N -4.101 110.359 114.554 -0.155 0.000 3.057 70 T HA 0.022 4.372 4.350 -0.000 0.000 0.254 70 T C 1.102 175.771 174.700 -0.052 0.000 1.094 70 T CA 0.783 62.828 62.100 -0.090 0.000 1.088 70 T CB 0.098 68.921 68.868 -0.075 0.000 0.934 70 T HN 0.354 nan 8.240 nan 0.000 0.497 71 D N 0.245 120.614 120.400 -0.051 0.000 2.500 71 D HA 0.285 4.925 4.640 -0.000 0.000 0.217 71 D C 0.422 176.723 176.300 0.003 0.000 1.159 71 D CA 0.038 54.030 54.000 -0.012 0.000 0.828 71 D CB 0.486 41.279 40.800 -0.012 0.000 1.039 71 D HN 0.200 nan 8.370 nan 0.000 0.512 72 S N 0.450 116.137 115.700 -0.023 0.000 3.521 72 S HA -0.234 4.236 4.470 -0.000 0.000 0.328 72 S C 0.197 174.782 174.600 -0.025 0.000 1.165 72 S CA 0.888 59.070 58.200 -0.031 0.000 0.941 72 S CB -0.698 62.510 63.200 0.013 0.000 0.951 72 S HN 0.380 nan 8.310 nan 0.000 0.539 73 R N -0.843 119.662 120.500 0.009 0.000 2.707 73 R HA 0.562 4.902 4.340 -0.000 0.000 0.272 73 R C -0.408 175.912 176.300 0.034 0.000 1.011 73 R CA -0.978 55.146 56.100 0.039 0.000 0.893 73 R CB 1.026 31.336 30.300 0.017 0.000 1.233 73 R HN 0.118 nan 8.270 nan 0.000 0.464 74 L N 1.165 122.411 121.223 0.038 0.000 2.472 74 L HA 0.144 4.484 4.340 -0.000 0.000 0.260 74 L C 1.720 178.574 176.870 -0.027 0.000 1.209 74 L CA 0.254 55.080 54.840 -0.024 0.000 0.817 74 L CB 0.674 42.690 42.059 -0.072 0.000 1.106 74 L HN 0.931 nan 8.230 nan 0.000 0.479 75 A N 1.129 123.925 122.820 -0.040 0.000 1.948 75 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 75 A C 1.522 179.088 177.584 -0.030 0.000 1.177 75 A CA 1.999 54.015 52.037 -0.035 0.000 0.636 75 A CB -0.671 18.306 19.000 -0.039 0.000 0.815 75 A HN 0.935 nan 8.150 nan 0.000 0.449 76 D N -2.158 118.221 120.400 -0.035 0.000 2.324 76 D HA 0.286 4.926 4.640 -0.000 0.000 0.235 76 D C 1.135 177.421 176.300 -0.024 0.000 1.095 76 D CA 1.017 54.998 54.000 -0.032 0.000 0.871 76 D CB -0.601 40.174 40.800 -0.041 0.000 0.906 76 D HN 0.832 nan 8.370 nan 0.000 0.522 77 G N -0.649 108.142 108.800 -0.015 0.000 2.217 77 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 77 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 77 G C 0.508 175.410 174.900 0.003 0.000 0.990 77 G CA 0.236 45.334 45.100 -0.004 0.000 0.627 77 G HN 0.468 nan 8.290 nan 0.000 0.522 78 T N 2.066 116.617 114.554 -0.006 0.000 2.867 78 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 78 T C 0.539 175.303 174.700 0.107 0.000 0.989 78 T CA 0.168 62.273 62.100 0.008 0.000 1.159 78 T CB 1.295 70.146 68.868 -0.028 0.000 0.928 78 T HN 0.718 nan 8.240 nan 0.000 0.538 79 L N 5.694 127.003 121.223 0.144 0.000 2.562 79 L HA 0.243 4.583 4.340 -0.000 0.000 0.271 79 L C -0.744 176.296 176.870 0.282 0.000 1.167 79 L CA 0.306 55.210 54.840 0.106 0.000 0.917 79 L CB -0.394 41.661 42.059 -0.006 0.000 1.187 79 L HN 0.706 nan 8.230 nan 0.000 0.482 80 W N 5.810 127.058 121.300 -0.088 0.000 3.423 80 W HA 0.163 4.823 4.660 -0.000 0.000 0.330 80 W C 0.120 176.541 176.519 -0.164 0.000 1.102 80 W CA 0.054 57.343 57.345 -0.093 0.000 1.261 80 W CB 2.006 31.432 29.460 -0.056 0.000 1.283 80 W HN 0.695 nan 8.180 nan 0.000 0.447 81 T N 1.261 115.536 114.554 -0.465 0.000 3.037 81 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 81 T C 0.554 174.998 174.700 -0.427 0.000 1.079 81 T CA 0.397 62.289 62.100 -0.346 0.000 1.067 81 T CB 0.586 69.308 68.868 -0.244 0.000 0.948 81 T HN 0.138 nan 8.240 nan 0.000 0.496 82 I N 3.861 123.970 120.570 -0.768 0.000 2.389 82 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 82 I C -2.637 173.285 176.117 -0.326 0.000 0.999 82 I CA -3.480 57.392 61.300 -0.714 0.000 1.129 82 I CB 1.504 38.587 38.000 -1.529 0.000 1.288 82 I HN -0.015 nan 8.210 nan 0.000 0.444 83 P HA 0.209 nan 4.420 nan 0.000 0.276 83 P C -0.740 176.608 177.300 0.081 0.000 1.243 83 P CA -0.178 62.980 63.100 0.098 0.000 0.768 83 P CB 1.090 32.923 31.700 0.222 0.000 0.856 84 I N 4.589 125.237 120.570 0.130 0.000 2.330 84 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 84 I C 1.035 177.279 176.117 0.213 0.000 1.025 84 I CA -0.200 61.199 61.300 0.165 0.000 1.197 84 I CB 0.540 38.652 38.000 0.185 0.000 1.358 84 I HN 0.362 nan 8.210 nan 0.000 0.467 85 T N 3.433 118.020 114.554 0.056 0.000 2.916 85 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 85 T C -0.584 173.879 174.700 -0.395 0.000 1.064 85 T CA -0.852 61.124 62.100 -0.206 0.000 1.011 85 T CB 2.451 70.698 68.868 -1.034 0.000 1.152 85 T HN 0.231 nan 8.240 nan 0.000 0.510 86 L N 3.084 123.921 121.223 -0.643 0.000 2.272 86 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 86 L C -0.736 175.812 176.870 -0.536 0.000 1.045 86 L CA -0.516 53.790 54.840 -0.891 0.000 0.842 86 L CB 0.183 41.562 42.059 -1.133 0.000 1.224 86 L HN 0.757 nan 8.230 nan 0.000 0.430 87 D N 5.282 125.468 120.400 -0.356 0.000 2.295 87 D HA 0.391 5.031 4.640 -0.000 0.000 0.248 87 D C 0.043 176.242 176.300 -0.169 0.000 1.154 87 D CA -0.309 53.641 54.000 -0.084 0.000 0.857 87 D CB 1.739 42.597 40.800 0.097 0.000 1.117 87 D HN 0.327 nan 8.370 nan 0.000 0.468 88 V N -0.865 118.939 119.914 -0.183 0.000 3.155 88 V HA 0.622 4.742 4.120 -0.000 0.000 0.313 88 V C -0.595 175.562 176.094 0.105 0.000 1.162 88 V CA -1.173 60.956 62.300 -0.285 0.000 1.048 88 V CB 1.778 33.204 31.823 -0.662 0.000 1.092 88 V HN 0.606 nan 8.190 nan 0.000 0.447 89 D N -0.920 119.597 120.400 0.196 0.000 2.340 89 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 89 D C 0.828 177.165 176.300 0.063 0.000 1.080 89 D CA -0.177 53.960 54.000 0.228 0.000 0.971 89 D CB 1.429 42.360 40.800 0.218 0.000 1.137 89 D HN 0.849 nan 8.370 nan 0.000 0.475 90 E N 0.517 120.697 120.200 -0.033 0.000 2.114 90 E HA -0.323 4.027 4.350 -0.000 0.000 0.199 90 E C 1.872 178.321 176.600 -0.252 0.000 1.008 90 E CA 1.695 57.822 56.400 -0.454 0.000 0.810 90 E CB -0.248 29.359 29.700 -0.155 0.000 0.739 90 E HN 0.574 nan 8.360 nan 0.000 0.456 91 A N 0.609 123.400 122.820 -0.048 0.000 1.859 91 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 91 A C 2.062 179.662 177.584 0.027 0.000 1.198 91 A CA 1.791 53.833 52.037 0.008 0.000 0.629 91 A CB -1.103 17.946 19.000 0.082 0.000 0.830 91 A HN 0.527 nan 8.150 nan 0.000 0.446 92 F N 0.581 120.516 119.950 -0.025 0.000 2.146 92 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 92 F C 2.568 178.301 175.800 -0.112 0.000 1.096 92 F CA 0.942 58.940 58.000 -0.003 0.000 1.275 92 F CB -0.449 38.628 39.000 0.128 0.000 1.008 92 F HN 0.255 nan 8.300 nan 0.000 0.480 93 A N 0.355 123.082 122.820 -0.155 0.000 1.948 93 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 93 A C 1.957 179.346 177.584 -0.325 0.000 1.177 93 A CA 2.245 54.103 52.037 -0.298 0.000 0.636 93 A CB -1.287 17.388 19.000 -0.542 0.000 0.815 93 A HN 0.621 nan 8.150 nan 0.000 0.449 94 N N -0.593 117.924 118.700 -0.305 0.000 2.453 94 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 94 N C 1.359 176.742 175.510 -0.212 0.000 1.041 94 N CA 0.842 53.755 53.050 -0.228 0.000 0.900 94 N CB -0.074 38.305 38.487 -0.180 0.000 0.961 94 N HN 0.667 nan 8.380 nan 0.000 0.443 95 Q N 0.512 120.135 119.800 -0.296 0.000 2.360 95 Q HA 0.173 4.513 4.340 -0.000 0.000 0.202 95 Q C 0.121 175.947 176.000 -0.289 0.000 0.915 95 Q CA 0.259 55.893 55.803 -0.282 0.000 0.943 95 Q CB 0.339 28.877 28.738 -0.334 0.000 1.064 95 Q HN 0.501 nan 8.270 nan 0.000 0.511 96 I N -1.564 118.829 120.570 -0.295 0.000 2.646 96 I HA 0.577 4.747 4.170 -0.000 0.000 0.299 96 I C -0.744 175.300 176.117 -0.122 0.000 1.036 96 I CA -1.302 59.870 61.300 -0.213 0.000 1.074 96 I CB 1.974 39.824 38.000 -0.251 0.000 1.258 96 I HN -0.149 nan 8.210 nan 0.000 0.430 97 K N 3.102 123.458 120.400 -0.074 0.000 2.466 97 K HA 0.753 5.073 4.320 -0.000 0.000 0.260 97 K C -3.209 173.382 176.600 -0.014 0.000 1.011 97 K CA -1.956 54.308 56.287 -0.038 0.000 0.871 97 K CB 1.526 34.005 32.500 -0.034 0.000 1.404 97 K HN 0.224 nan 8.250 nan 0.000 0.450 98 P HA 0.044 nan 4.420 nan 0.000 0.270 98 P C -0.739 176.567 177.300 0.009 0.000 1.223 98 P CA 0.472 63.580 63.100 0.013 0.000 0.785 98 P CB 0.234 31.944 31.700 0.016 0.000 0.923 99 D N -2.677 117.733 120.400 0.016 0.000 2.495 99 D HA -0.129 4.511 4.640 -0.000 0.000 0.175 99 D C -0.142 176.169 176.300 0.017 0.000 1.040 99 D CA 1.445 55.454 54.000 0.016 0.000 1.049 99 D CB -2.035 38.770 40.800 0.009 0.000 1.105 99 D HN 0.364 nan 8.370 nan 0.000 0.457 100 T N 1.157 115.719 114.554 0.013 0.000 2.900 100 T HA 0.342 4.692 4.350 -0.000 0.000 0.307 100 T C 0.737 175.459 174.700 0.036 0.000 1.065 100 T CA 0.065 62.173 62.100 0.013 0.000 1.105 100 T CB 1.071 69.934 68.868 -0.009 0.000 0.979 100 T HN 0.053 nan 8.240 nan 0.000 0.544 101 R N 1.700 122.229 120.500 0.047 0.000 2.393 101 R HA 0.557 4.897 4.340 -0.000 0.000 0.315 101 R C -0.560 175.803 176.300 0.104 0.000 0.952 101 R CA -0.482 55.662 56.100 0.073 0.000 0.842 101 R CB 1.175 31.514 30.300 0.065 0.000 1.163 101 R HN 0.544 nan 8.270 nan 0.000 0.450 102 I N 1.635 122.292 120.570 0.144 0.000 2.562 102 I HA 0.454 4.624 4.170 -0.000 0.000 0.301 102 I C 0.048 176.306 176.117 0.235 0.000 1.003 102 I CA -1.038 60.391 61.300 0.214 0.000 1.127 102 I CB 2.109 40.283 38.000 0.290 0.000 1.304 102 I HN 0.579 nan 8.210 nan 0.000 0.446 103 A N 7.065 130.058 122.820 0.289 0.000 2.260 103 A HA 0.656 4.976 4.320 -0.000 0.000 0.308 103 A C -0.553 177.298 177.584 0.444 0.000 1.254 103 A CA -0.449 51.800 52.037 0.353 0.000 0.874 103 A CB 0.235 19.528 19.000 0.489 0.000 1.153 103 A HN 0.657 nan 8.150 nan 0.000 0.527 104 L N 3.410 124.837 121.223 0.339 0.000 2.255 104 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 104 L C -0.974 176.051 176.870 0.259 0.000 1.046 104 L CA -0.217 54.827 54.840 0.340 0.000 0.816 104 L CB 0.319 42.546 42.059 0.280 0.000 1.197 104 L HN 0.591 nan 8.230 nan 0.000 0.427 105 F N 1.482 121.452 119.950 0.033 0.000 2.450 105 F HA 0.436 4.963 4.527 -0.000 0.000 0.328 105 F C 0.449 176.223 175.800 -0.043 0.000 1.068 105 F CA -0.581 57.411 58.000 -0.013 0.000 1.007 105 F CB 1.461 40.438 39.000 -0.039 0.000 1.251 105 F HN 0.388 nan 8.300 nan 0.000 0.492 106 Q N 1.310 121.169 119.800 0.098 0.000 2.331 106 Q HA 0.269 4.609 4.340 -0.000 0.000 0.267 106 Q C -1.182 174.850 176.000 0.053 0.000 1.006 106 Q CA -0.487 55.334 55.803 0.031 0.000 0.818 106 Q CB 1.011 29.728 28.738 -0.034 0.000 1.276 106 Q HN 0.722 nan 8.270 nan 0.000 0.450 107 D N 3.158 123.570 120.400 0.020 0.000 2.870 107 D HA -0.192 4.448 4.640 -0.000 0.000 0.228 107 D C -0.818 175.503 176.300 0.035 0.000 1.147 107 D CA 1.417 55.426 54.000 0.015 0.000 0.757 107 D CB -0.820 39.996 40.800 0.027 0.000 1.091 107 D HN 0.875 nan 8.370 nan 0.000 0.429 108 D N -0.552 119.872 120.400 0.040 0.000 2.692 108 D HA -0.246 4.394 4.640 -0.000 0.000 0.233 108 D C 1.089 177.463 176.300 0.123 0.000 1.172 108 D CA 1.779 55.789 54.000 0.017 0.000 0.636 108 D CB -0.454 40.291 40.800 -0.091 0.000 1.028 108 D HN 0.813 nan 8.370 nan 0.000 0.419 109 E N -1.179 119.209 120.200 0.313 0.000 2.586 109 E HA 0.074 4.424 4.350 -0.000 0.000 0.225 109 E C 0.239 176.979 176.600 0.233 0.000 1.064 109 E CA -0.219 56.345 56.400 0.274 0.000 1.695 109 E CB 0.484 30.255 29.700 0.118 0.000 2.917 109 E HN 0.172 nan 8.360 nan 0.000 1.096 110 I N 5.105 125.726 120.570 0.086 0.000 2.304 110 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 110 I C -2.349 173.502 176.117 -0.444 0.000 1.018 110 I CA -2.244 58.981 61.300 -0.125 0.000 1.260 110 I CB 1.432 39.376 38.000 -0.093 0.000 1.390 110 I HN -0.020 nan 8.210 nan 0.000 0.475 111 P HA 0.153 nan 4.420 nan 0.000 0.282 111 P C 0.290 177.323 177.300 -0.446 0.000 1.274 111 P CA -0.146 62.322 63.100 -1.053 0.000 0.770 111 P CB 1.703 32.840 31.700 -0.938 0.000 0.867 112 I N 2.079 122.467 120.570 -0.303 0.000 2.556 112 I HA 0.211 4.381 4.170 -0.000 0.000 0.251 112 I C 1.303 177.376 176.117 -0.074 0.000 1.105 112 I CA 0.648 61.868 61.300 -0.133 0.000 1.436 112 I CB -1.020 36.952 38.000 -0.047 0.000 1.139 112 I HN 0.366 nan 8.210 nan 0.000 0.438 113 A N 0.335 123.139 122.820 -0.027 0.000 2.536 113 A HA 0.669 4.989 4.320 -0.000 0.000 0.293 113 A C -1.491 176.132 177.584 0.064 0.000 1.119 113 A CA -0.412 51.636 52.037 0.017 0.000 0.654 113 A CB 1.391 20.419 19.000 0.047 0.000 1.291 113 A HN -0.046 nan 8.150 nan 0.000 0.439 114 I N 1.675 122.287 120.570 0.070 0.000 2.389 114 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 114 I C -0.780 175.400 176.117 0.106 0.000 0.999 114 I CA -0.404 60.955 61.300 0.097 0.000 1.129 114 I CB 1.387 39.430 38.000 0.073 0.000 1.288 114 I HN 0.592 nan 8.210 nan 0.000 0.444 115 L N 6.701 128.009 121.223 0.141 0.000 2.282 115 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 115 L C -0.365 176.574 176.870 0.115 0.000 1.033 115 L CA 0.059 54.987 54.840 0.146 0.000 0.807 115 L CB 1.558 43.739 42.059 0.203 0.000 1.209 115 L HN 0.549 nan 8.230 nan 0.000 0.423 116 T N 4.858 119.466 114.554 0.090 0.000 2.738 116 T HA 0.308 4.658 4.350 -0.000 0.000 0.298 116 T C 0.235 174.978 174.700 0.071 0.000 0.962 116 T CA -0.320 61.821 62.100 0.069 0.000 0.972 116 T CB 1.010 69.907 68.868 0.048 0.000 0.928 116 T HN 0.420 nan 8.240 nan 0.000 0.474 117 V N 4.920 124.873 119.914 0.066 0.000 2.599 117 V HA 0.020 4.140 4.120 -0.000 0.000 0.300 117 V C 1.156 177.284 176.094 0.055 0.000 1.034 117 V CA 0.511 62.849 62.300 0.063 0.000 1.115 117 V CB 0.769 32.618 31.823 0.043 0.000 0.934 117 V HN 0.927 nan 8.190 nan 0.000 0.485 118 Q N 1.834 121.676 119.800 0.069 0.000 2.442 118 Q HA 0.176 4.516 4.340 -0.000 0.000 0.228 118 Q C -0.143 175.897 176.000 0.067 0.000 0.902 118 Q CA 0.512 56.350 55.803 0.058 0.000 0.933 118 Q CB 0.822 29.595 28.738 0.058 0.000 1.071 118 Q HN 1.038 nan 8.270 nan 0.000 0.562 119 D N -1.738 118.725 120.400 0.104 0.000 2.694 119 D HA 0.221 4.861 4.640 -0.000 0.000 0.260 119 D C -1.224 175.193 176.300 0.195 0.000 1.250 119 D CA -0.649 53.430 54.000 0.131 0.000 0.763 119 D CB 1.210 42.084 40.800 0.122 0.000 1.311 119 D HN -0.175 nan 8.370 nan 0.000 0.420 120 V N 1.318 121.347 119.914 0.192 0.000 2.447 120 V HA 0.556 4.676 4.120 -0.000 0.000 0.292 120 V C -1.050 175.194 176.094 0.248 0.000 1.021 120 V CA -0.700 61.697 62.300 0.161 0.000 0.850 120 V CB 0.474 32.330 31.823 0.054 0.000 1.005 120 V HN 0.625 nan 8.190 nan 0.000 0.426 121 Y N 1.560 121.895 120.300 0.059 0.000 2.602 121 Y HA 0.772 5.322 4.550 -0.000 0.000 0.342 121 Y C -0.258 175.589 175.900 -0.088 0.000 1.029 121 Y CA -1.541 56.566 58.100 0.012 0.000 1.080 121 Y CB 1.957 40.409 38.460 -0.013 0.000 1.284 121 Y HN 0.420 nan 8.280 nan 0.000 0.485 122 K N 4.336 124.690 120.400 -0.076 0.000 2.419 122 K HA 0.385 4.705 4.320 -0.000 0.000 0.244 122 K C -2.670 173.734 176.600 -0.326 0.000 1.045 122 K CA -2.135 53.900 56.287 -0.420 0.000 1.004 122 K CB 0.561 32.813 32.500 -0.412 0.000 1.376 122 K HN 0.573 nan 8.250 nan 0.000 0.460 123 P HA -0.046 nan 4.420 nan 0.000 0.267 123 P C -1.029 176.140 177.300 -0.218 0.000 1.200 123 P CA -0.071 62.824 63.100 -0.341 0.000 0.772 123 P CB 0.543 31.741 31.700 -0.837 0.000 0.855 124 N N 1.498 120.176 118.700 -0.037 0.000 2.555 124 N HA 0.030 4.770 4.740 -0.000 0.000 0.244 124 N C 1.110 176.619 175.510 -0.001 0.000 1.114 124 N CA -0.451 52.593 53.050 -0.008 0.000 0.963 124 N CB 0.102 38.611 38.487 0.037 0.000 1.276 124 N HN 0.185 nan 8.380 nan 0.000 0.510 125 K N 0.877 121.231 120.400 -0.077 0.000 2.218 125 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 125 K C 1.248 177.847 176.600 -0.001 0.000 1.046 125 K CA 1.326 57.499 56.287 -0.188 0.000 0.933 125 K CB 0.055 32.190 32.500 -0.608 0.000 0.728 125 K HN 0.538 nan 8.250 nan 0.000 0.454 126 T N 1.640 116.326 114.554 0.219 0.000 2.777 126 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 126 T C 1.877 176.665 174.700 0.145 0.000 1.040 126 T CA 0.901 63.174 62.100 0.288 0.000 1.141 126 T CB -0.070 68.930 68.868 0.220 0.000 0.868 126 T HN 0.156 nan 8.240 nan 0.000 0.444 127 I N 0.817 121.437 120.570 0.083 0.000 2.202 127 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 127 I C 2.734 178.845 176.117 -0.011 0.000 1.091 127 I CA 1.350 62.669 61.300 0.033 0.000 1.368 127 I CB -0.423 37.589 38.000 0.020 0.000 1.058 127 I HN 0.327 nan 8.210 nan 0.000 0.410 128 E N 1.400 121.600 120.200 -0.001 0.000 2.058 128 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 128 E C 2.274 178.788 176.600 -0.144 0.000 0.997 128 E CA 1.554 57.910 56.400 -0.073 0.000 0.801 128 E CB -0.040 29.711 29.700 0.085 0.000 0.746 128 E HN 0.466 nan 8.360 nan 0.000 0.450 129 A N 0.957 123.798 122.820 0.034 0.000 1.908 129 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 129 A C 1.949 179.589 177.584 0.094 0.000 1.181 129 A CA 1.871 54.012 52.037 0.174 0.000 0.627 129 A CB -0.492 18.700 19.000 0.319 0.000 0.818 129 A HN 0.357 nan 8.150 nan 0.000 0.445 130 E N -0.833 119.402 120.200 0.058 0.000 2.060 130 E HA -0.094 4.256 4.350 -0.000 0.000 0.189 130 E C 1.918 178.505 176.600 -0.021 0.000 0.974 130 E CA 0.777 57.200 56.400 0.038 0.000 0.808 130 E CB -0.093 29.638 29.700 0.051 0.000 0.768 130 E HN 0.260 nan 8.360 nan 0.000 0.453 131 K N 0.605 120.961 120.400 -0.073 0.000 2.116 131 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 131 K C 2.110 178.609 176.600 -0.169 0.000 1.052 131 K CA 0.628 56.855 56.287 -0.099 0.000 0.952 131 K CB -0.119 32.316 32.500 -0.108 0.000 0.729 131 K HN 0.038 nan 8.250 nan 0.000 0.446 132 V N -0.243 119.462 119.914 -0.348 0.000 2.575 132 V HA -0.037 4.083 4.120 -0.000 0.000 0.242 132 V C 1.251 177.049 176.094 -0.493 0.000 1.045 132 V CA 1.105 63.054 62.300 -0.585 0.000 1.065 132 V CB -0.301 30.841 31.823 -1.136 0.000 0.717 132 V HN 0.017 nan 8.190 nan 0.000 0.467 133 F N -0.238 119.666 119.950 -0.077 0.000 2.661 133 F HA 0.470 4.997 4.527 -0.000 0.000 0.306 133 F C 1.300 177.029 175.800 -0.119 0.000 1.094 133 F CA -0.770 57.112 58.000 -0.197 0.000 1.254 133 F CB -0.298 38.371 39.000 -0.552 0.000 1.040 133 F HN -0.031 nan 8.300 nan 0.000 0.562 134 R N -0.586 119.963 120.500 0.081 0.000 3.919 134 R HA -0.199 4.141 4.340 -0.000 0.000 0.412 134 R C 1.547 177.904 176.300 0.096 0.000 1.102 134 R CA 0.424 56.564 56.100 0.066 0.000 1.082 134 R CB -2.067 28.238 30.300 0.008 0.000 1.671 134 R HN 0.581 nan 8.270 nan 0.000 0.540 135 G N 0.464 109.338 108.800 0.122 0.000 2.396 135 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.242 135 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.242 135 G C -0.002 175.004 174.900 0.178 0.000 1.069 135 G CA 0.417 45.603 45.100 0.143 0.000 0.633 135 G HN 0.496 nan 8.290 nan 0.000 0.517 136 D N 2.552 123.084 120.400 0.220 0.000 2.451 136 D HA 0.181 4.821 4.640 -0.000 0.000 0.254 136 D C 0.029 176.503 176.300 0.290 0.000 1.204 136 D CA -0.694 53.464 54.000 0.263 0.000 0.896 136 D CB 1.236 42.263 40.800 0.379 0.000 1.136 136 D HN 0.273 nan 8.370 nan 0.000 0.499 137 P HA -0.140 nan 4.420 nan 0.000 0.223 137 P C 0.619 178.049 177.300 0.216 0.000 1.144 137 P CA 1.009 64.220 63.100 0.185 0.000 0.783 137 P CB 0.397 32.156 31.700 0.097 0.000 0.771 138 E N -1.882 118.489 120.200 0.285 0.000 2.400 138 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 138 E C 0.907 177.672 176.600 0.275 0.000 1.012 138 E CA -0.231 56.351 56.400 0.303 0.000 0.875 138 E CB -0.222 29.687 29.700 0.349 0.000 0.859 138 E HN 0.342 nan 8.360 nan 0.000 0.498 139 H N 1.558 120.706 119.070 0.130 0.000 3.070 139 H HA -0.026 4.530 4.556 -0.000 0.000 0.313 139 H C -1.875 173.346 175.328 -0.177 0.000 0.997 139 H CA -1.374 54.500 56.048 -0.290 0.000 1.438 139 H CB 1.125 30.802 29.762 -0.141 0.000 1.455 139 H HN -0.104 nan 8.280 nan 0.000 0.575 140 P HA -0.190 nan 4.420 nan 0.000 0.216 140 P C 1.143 178.497 177.300 0.089 0.000 1.157 140 P CA 2.514 65.625 63.100 0.018 0.000 0.880 140 P CB 0.023 31.660 31.700 -0.106 0.000 0.791 141 A N -1.022 121.845 122.820 0.078 0.000 1.933 141 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 141 A C 2.209 179.609 177.584 -0.307 0.000 1.175 141 A CA 1.437 53.210 52.037 -0.440 0.000 0.628 141 A CB -1.558 16.558 19.000 -1.473 0.000 0.814 141 A HN 0.133 nan 8.150 nan 0.000 0.444 142 I N -0.971 119.517 120.570 -0.136 0.000 2.353 142 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 142 I C 2.776 179.047 176.117 0.257 0.000 1.119 142 I CA 1.342 62.723 61.300 0.135 0.000 1.417 142 I CB -0.193 37.945 38.000 0.230 0.000 1.078 142 I HN 0.408 nan 8.210 nan 0.000 0.421 143 S N 0.123 115.951 115.700 0.213 0.000 2.368 143 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 143 S C 2.147 176.859 174.600 0.187 0.000 1.029 143 S CA 1.174 59.501 58.200 0.212 0.000 0.988 143 S CB -0.348 62.948 63.200 0.160 0.000 0.838 143 S HN 0.477 nan 8.310 nan 0.000 0.462 144 Y N 1.478 121.812 120.300 0.057 0.000 2.145 144 Y HA -0.086 4.464 4.550 -0.000 0.000 0.286 144 Y C 2.113 178.037 175.900 0.040 0.000 1.145 144 Y CA 1.846 59.971 58.100 0.041 0.000 1.148 144 Y CB -0.523 37.939 38.460 0.003 0.000 0.981 144 Y HN 0.338 nan 8.280 nan 0.000 0.507 145 L N -0.619 120.730 121.223 0.210 0.000 2.081 145 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 145 L C 1.731 178.506 176.870 -0.159 0.000 1.080 145 L CA 1.976 56.841 54.840 0.041 0.000 0.754 145 L CB -0.804 41.234 42.059 -0.034 0.000 0.893 145 L HN 0.288 nan 8.230 nan 0.000 0.433 146 F N -1.206 118.783 119.950 0.065 0.000 2.530 146 F HA 0.074 4.601 4.527 -0.000 0.000 0.292 146 F C 1.948 177.741 175.800 -0.012 0.000 1.109 146 F CA 0.858 58.875 58.000 0.028 0.000 1.450 146 F CB -0.044 38.981 39.000 0.042 0.000 1.114 146 F HN 0.175 nan 8.300 nan 0.000 0.560 147 N N -1.250 117.526 118.700 0.125 0.000 2.294 147 N HA 0.056 4.796 4.740 -0.000 0.000 0.186 147 N C 1.008 176.461 175.510 -0.095 0.000 1.107 147 N CA 0.226 53.294 53.050 0.030 0.000 0.884 147 N CB 0.890 39.401 38.487 0.039 0.000 1.030 147 N HN -0.014 nan 8.380 nan 0.000 0.482 148 V N 0.112 119.864 119.914 -0.270 0.000 3.250 148 V HA 0.314 4.434 4.120 -0.000 0.000 0.240 148 V C 0.703 176.579 176.094 -0.364 0.000 1.275 148 V CA -0.014 62.018 62.300 -0.447 0.000 1.206 148 V CB 0.204 31.427 31.823 -1.000 0.000 0.976 148 V HN 0.157 nan 8.190 nan 0.000 0.467 149 A N 1.044 123.672 122.820 -0.321 0.000 2.445 149 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 149 A C 0.859 178.462 177.584 0.030 0.000 1.075 149 A CA 0.587 52.609 52.037 -0.025 0.000 0.777 149 A CB -0.098 18.982 19.000 0.134 0.000 1.013 149 A HN 0.471 nan 8.150 nan 0.000 0.493 150 G N 0.112 108.971 108.800 0.098 0.000 2.594 150 G HA2 0.356 4.316 3.960 -0.000 0.000 0.243 150 G HA3 0.356 4.316 3.960 -0.000 0.000 0.243 150 G C -0.169 174.743 174.900 0.019 0.000 1.229 150 G CA -0.209 44.950 45.100 0.099 0.000 0.843 150 G HN 0.652 nan 8.290 nan 0.000 0.578 151 D N -0.838 119.549 120.400 -0.022 0.000 2.340 151 D HA 0.126 4.766 4.640 -0.000 0.000 0.220 151 D C -0.449 175.413 176.300 -0.730 0.000 1.039 151 D CA 0.683 54.495 54.000 -0.312 0.000 0.866 151 D CB 0.124 40.764 40.800 -0.268 0.000 0.913 151 D HN 0.329 nan 8.370 nan 0.000 0.523 152 Y N -0.526 119.653 120.300 -0.201 0.000 2.425 152 Y HA 0.368 4.918 4.550 -0.000 0.000 0.344 152 Y C -0.369 175.413 175.900 -0.197 0.000 0.969 152 Y CA -1.071 56.868 58.100 -0.268 0.000 1.052 152 Y CB 1.376 39.737 38.460 -0.164 0.000 1.215 152 Y HN -0.158 nan 8.280 nan 0.000 0.451 153 Y N 1.503 121.481 120.300 -0.536 0.000 2.409 153 Y HA 0.634 5.184 4.550 -0.000 0.000 0.339 153 Y C -0.551 175.034 175.900 -0.525 0.000 1.033 153 Y CA -1.417 56.270 58.100 -0.688 0.000 1.094 153 Y CB 2.045 39.774 38.460 -1.218 0.000 1.210 153 Y HN 0.167 nan 8.280 nan 0.000 0.456 154 V N 2.987 122.805 119.914 -0.160 0.000 2.305 154 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 154 V C 0.382 176.524 176.094 0.080 0.000 1.020 154 V CA -0.772 61.507 62.300 -0.036 0.000 0.811 154 V CB 0.912 32.686 31.823 -0.082 0.000 1.031 154 V HN 0.958 nan 8.190 nan 0.000 0.439 155 G N 2.579 111.522 108.800 0.237 0.000 2.483 155 G HA2 0.622 4.582 3.960 -0.000 0.000 0.248 155 G HA3 0.622 4.582 3.960 -0.000 0.000 0.248 155 G C 0.193 175.197 174.900 0.174 0.000 1.248 155 G CA 0.443 45.693 45.100 0.251 0.000 0.838 155 G HN 1.259 nan 8.290 nan 0.000 0.566 156 G N -0.699 108.199 108.800 0.162 0.000 2.340 156 G HA2 0.551 4.511 3.960 -0.000 0.000 0.300 156 G HA3 0.551 4.511 3.960 -0.000 0.000 0.300 156 G C -0.435 174.528 174.900 0.105 0.000 1.488 156 G CA 0.049 45.222 45.100 0.122 0.000 0.878 156 G HN 1.457 nan 8.290 nan 0.000 0.618 157 S N -0.069 115.670 115.700 0.065 0.000 2.610 157 S HA 0.805 5.275 4.470 -0.000 0.000 0.273 157 S C -0.156 174.469 174.600 0.042 0.000 1.274 157 S CA -0.686 57.532 58.200 0.031 0.000 1.023 157 S CB 1.509 64.717 63.200 0.013 0.000 0.962 157 S HN 0.655 nan 8.310 nan 0.000 0.523 158 L N 1.417 122.644 121.223 0.007 0.000 2.334 158 L HA 0.608 4.948 4.340 -0.000 0.000 0.270 158 L C 0.111 176.983 176.870 0.003 0.000 1.018 158 L CA -0.359 54.490 54.840 0.015 0.000 0.811 158 L CB 1.290 43.336 42.059 -0.021 0.000 1.271 158 L HN 0.902 nan 8.230 nan 0.000 0.443 159 E N 0.888 121.096 120.200 0.013 0.000 2.283 159 E HA 0.560 4.910 4.350 -0.000 0.000 0.258 159 E C -0.954 175.644 176.600 -0.002 0.000 0.893 159 E CA -0.639 55.763 56.400 0.002 0.000 0.798 159 E CB 1.974 31.681 29.700 0.011 0.000 1.242 159 E HN 0.695 nan 8.360 nan 0.000 0.414 160 A N 3.768 126.577 122.820 -0.018 0.000 2.440 160 A HA 0.278 4.598 4.320 -0.000 0.000 0.251 160 A C 0.598 178.163 177.584 -0.033 0.000 1.089 160 A CA 0.043 52.064 52.037 -0.027 0.000 0.779 160 A CB 0.157 19.134 19.000 -0.038 0.000 1.022 160 A HN 0.797 nan 8.150 nan 0.000 0.492 161 I N 0.007 120.550 120.570 -0.045 0.000 3.039 161 I HA 0.096 4.266 4.170 -0.000 0.000 0.270 161 I C 0.660 176.738 176.117 -0.066 0.000 1.150 161 I CA 0.622 61.887 61.300 -0.059 0.000 1.448 161 I CB 0.155 38.104 38.000 -0.085 0.000 1.197 161 I HN 0.901 nan 8.210 nan 0.000 0.450 162 Q N 0.436 120.193 119.800 -0.072 0.000 2.686 162 Q HA 0.381 4.721 4.340 -0.000 0.000 0.266 162 Q C -1.461 174.493 176.000 -0.077 0.000 0.965 162 Q CA -0.763 54.995 55.803 -0.075 0.000 0.894 162 Q CB 1.207 29.893 28.738 -0.088 0.000 1.583 162 Q HN 0.007 nan 8.270 nan 0.000 0.405 163 L N 1.010 122.190 121.223 -0.071 0.000 2.473 163 L HA 0.401 4.741 4.340 -0.000 0.000 0.268 163 L C -1.964 174.842 176.870 -0.107 0.000 1.215 163 L CA -1.845 52.955 54.840 -0.066 0.000 0.823 163 L CB -0.224 41.811 42.059 -0.040 0.000 1.099 163 L HN 0.491 nan 8.230 nan 0.000 0.483 164 P HA -0.006 nan 4.420 nan 0.000 0.267 164 P C -0.843 176.196 177.300 -0.435 0.000 1.200 164 P CA -0.227 62.736 63.100 -0.229 0.000 0.772 164 P CB 0.444 32.032 31.700 -0.187 0.000 0.855 165 Q N 2.435 121.973 119.800 -0.437 0.000 2.311 165 Q HA 0.132 4.472 4.340 -0.000 0.000 0.272 165 Q C -0.960 174.596 176.000 -0.740 0.000 1.012 165 Q CA 0.905 56.398 55.803 -0.516 0.000 0.891 165 Q CB -0.031 28.468 28.738 -0.398 0.000 1.201 165 Q HN 0.463 nan 8.270 nan 0.000 0.391 166 H N 2.596 121.433 119.070 -0.389 0.000 2.782 166 H HA 0.239 4.795 4.556 -0.000 0.000 0.347 166 H C -0.924 174.177 175.328 -0.379 0.000 1.038 166 H CA -0.515 55.363 56.048 -0.283 0.000 1.255 166 H CB 1.026 30.704 29.762 -0.139 0.000 1.623 166 H HN 0.707 nan 8.280 nan 0.000 0.525 167 Y N 0.014 120.365 120.300 0.085 0.000 2.458 167 Y HA 0.056 4.606 4.550 -0.000 0.000 0.256 167 Y C 0.227 176.107 175.900 -0.034 0.000 1.159 167 Y CA -0.512 57.598 58.100 0.017 0.000 1.261 167 Y CB 0.483 38.939 38.460 -0.007 0.000 1.119 167 Y HN 0.603 nan 8.280 nan 0.000 0.524 168 D N -2.079 118.352 120.400 0.052 0.000 2.185 168 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 168 D C -0.401 175.783 176.300 -0.193 0.000 1.027 168 D CA -1.043 52.831 54.000 -0.211 0.000 0.861 168 D CB 0.664 41.259 40.800 -0.342 0.000 1.202 168 D HN 0.095 nan 8.370 nan 0.000 0.453 169 Y N -1.587 118.732 120.300 0.032 0.000 3.305 169 Y HA -0.166 4.384 4.550 -0.000 0.000 0.212 169 Y C -1.663 174.222 175.900 -0.025 0.000 1.248 169 Y CA 0.043 58.135 58.100 -0.014 0.000 1.359 169 Y CB -2.641 35.783 38.460 -0.060 0.000 1.407 169 Y HN 0.448 nan 8.280 nan 0.000 0.572 170 P HA -0.209 nan 4.420 nan 0.000 0.216 170 P C 1.868 179.198 177.300 0.050 0.000 1.154 170 P CA 2.493 65.626 63.100 0.055 0.000 0.865 170 P CB 0.023 31.750 31.700 0.045 0.000 0.789 171 G N -1.049 107.785 108.800 0.057 0.000 2.421 171 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 171 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 171 G C 1.144 176.063 174.900 0.031 0.000 1.143 171 G CA 0.463 45.585 45.100 0.036 0.000 0.784 171 G HN 0.171 nan 8.290 nan 0.000 0.541 172 L N -0.043 121.201 121.223 0.034 0.000 2.418 172 L HA 0.250 4.590 4.340 -0.000 0.000 0.218 172 L C 1.528 178.398 176.870 -0.000 0.000 1.125 172 L CA 0.424 55.263 54.840 -0.003 0.000 0.835 172 L CB -0.083 41.938 42.059 -0.064 0.000 0.953 172 L HN 0.009 nan 8.230 nan 0.000 0.454 173 R N 1.055 121.553 120.500 -0.004 0.000 4.164 173 R HA 0.095 4.435 4.340 -0.000 0.000 0.195 173 R C -0.243 176.071 176.300 0.023 0.000 1.712 173 R CA -0.178 55.905 56.100 -0.029 0.000 1.457 173 R CB -0.255 29.994 30.300 -0.085 0.000 1.387 173 R HN -0.063 nan 8.270 nan 0.000 0.785 174 K N 1.593 122.029 120.400 0.060 0.000 2.401 174 K HA 0.018 4.338 4.320 -0.000 0.000 0.278 174 K C 0.751 177.434 176.600 0.138 0.000 1.018 174 K CA 0.135 56.464 56.287 0.070 0.000 0.981 174 K CB 0.567 33.104 32.500 0.061 0.000 0.933 174 K HN 0.386 nan 8.250 nan 0.000 0.477 175 T N -0.219 114.371 114.554 0.060 0.000 2.874 175 T HA 0.211 4.561 4.350 -0.000 0.000 0.281 175 T C -1.724 172.933 174.700 -0.071 0.000 0.994 175 T CA -1.840 60.276 62.100 0.026 0.000 1.015 175 T CB 1.141 69.969 68.868 -0.066 0.000 1.028 175 T HN 0.127 nan 8.240 nan 0.000 0.523 176 P HA -0.149 nan 4.420 nan 0.000 0.216 176 P C 1.736 178.888 177.300 -0.246 0.000 1.157 176 P CA 1.963 64.781 63.100 -0.471 0.000 0.880 176 P CB -0.337 30.947 31.700 -0.692 0.000 0.791 177 A N -0.566 122.132 122.820 -0.204 0.000 1.883 177 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 177 A C 2.247 179.731 177.584 -0.166 0.000 1.186 177 A CA 2.011 53.954 52.037 -0.156 0.000 0.624 177 A CB -1.477 17.449 19.000 -0.122 0.000 0.822 177 A HN 0.219 nan 8.150 nan 0.000 0.444 178 Q N -0.653 119.055 119.800 -0.153 0.000 2.084 178 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 178 Q C 2.161 177.992 176.000 -0.282 0.000 0.978 178 Q CA 1.281 56.985 55.803 -0.164 0.000 0.844 178 Q CB -0.286 28.390 28.738 -0.104 0.000 0.898 178 Q HN 0.658 nan 8.270 nan 0.000 0.426 179 L N 0.352 121.373 121.223 -0.337 0.000 2.017 179 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 179 L C 2.463 178.777 176.870 -0.926 0.000 1.073 179 L CA 1.472 55.895 54.840 -0.694 0.000 0.745 179 L CB -0.205 41.501 42.059 -0.587 0.000 0.894 179 L HN 0.227 nan 8.230 nan 0.000 0.432 180 R N -0.440 119.744 120.500 -0.526 0.000 2.103 180 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 180 R C 2.236 178.383 176.300 -0.256 0.000 1.142 180 R CA 1.353 57.267 56.100 -0.311 0.000 0.960 180 R CB -0.377 29.841 30.300 -0.136 0.000 0.858 180 R HN 0.347 nan 8.270 nan 0.000 0.439 181 L N 0.612 121.684 121.223 -0.251 0.000 2.083 181 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 181 L C 2.400 179.127 176.870 -0.239 0.000 1.083 181 L CA 1.167 55.894 54.840 -0.189 0.000 0.752 181 L CB -0.393 41.573 42.059 -0.156 0.000 0.899 181 L HN 0.248 nan 8.230 nan 0.000 0.433 182 E N -0.022 119.941 120.200 -0.394 0.000 2.058 182 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 182 E C 2.148 178.496 176.600 -0.420 0.000 0.997 182 E CA 1.421 57.533 56.400 -0.479 0.000 0.801 182 E CB -0.302 28.891 29.700 -0.844 0.000 0.746 182 E HN 0.365 nan 8.360 nan 0.000 0.450 183 F N 1.688 121.382 119.950 -0.426 0.000 2.171 183 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 183 F C 2.507 178.176 175.800 -0.218 0.000 1.090 183 F CA 0.840 58.642 58.000 -0.330 0.000 1.293 183 F CB -1.029 37.927 39.000 -0.072 0.000 1.013 183 F HN 0.074 nan 8.300 nan 0.000 0.486 184 Q N 0.053 119.866 119.800 0.020 0.000 2.016 184 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 184 Q C 2.448 178.419 176.000 -0.048 0.000 0.978 184 Q CA 2.090 57.897 55.803 0.006 0.000 0.833 184 Q CB -0.575 28.157 28.738 -0.011 0.000 0.895 184 Q HN 0.466 nan 8.270 nan 0.000 0.427 185 S N 0.841 116.481 115.700 -0.100 0.000 2.423 185 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 185 S C 1.710 176.240 174.600 -0.116 0.000 1.028 185 S CA 1.247 59.388 58.200 -0.098 0.000 1.000 185 S CB -0.240 62.891 63.200 -0.115 0.000 0.797 185 S HN 0.287 nan 8.310 nan 0.000 0.487 186 R N 0.387 120.760 120.500 -0.211 0.000 2.312 186 R HA 0.250 4.590 4.340 -0.000 0.000 0.205 186 R C 0.237 176.527 176.300 -0.017 0.000 0.904 186 R CA 0.357 56.291 56.100 -0.277 0.000 1.052 186 R CB -0.098 29.641 30.300 -0.936 0.000 1.014 186 R HN 0.492 nan 8.270 nan 0.000 0.503 187 Q N -0.667 119.162 119.800 0.048 0.000 2.481 187 Q HA -0.169 4.171 4.340 -0.000 0.000 0.283 187 Q C -1.444 174.752 176.000 0.327 0.000 1.292 187 Q CA 0.296 56.192 55.803 0.155 0.000 0.819 187 Q CB -1.167 27.648 28.738 0.128 0.000 1.202 187 Q HN 0.279 nan 8.270 nan 0.000 0.446 188 W N 1.465 122.768 121.300 0.005 0.000 2.308 188 W HA 0.253 4.913 4.660 -0.000 0.000 0.311 188 W C 0.655 177.141 176.519 -0.056 0.000 1.088 188 W CA -0.555 56.755 57.345 -0.059 0.000 1.309 188 W CB 0.398 29.777 29.460 -0.135 0.000 1.229 188 W HN 0.247 nan 8.180 nan 0.000 0.427 189 D N 0.842 121.315 120.400 0.121 0.000 2.433 189 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 189 D C 0.224 176.538 176.300 0.023 0.000 1.114 189 D CA 0.031 54.075 54.000 0.074 0.000 0.837 189 D CB 0.258 41.097 40.800 0.066 0.000 0.984 189 D HN 0.176 nan 8.370 nan 0.000 0.505 190 R N 0.278 120.745 120.500 -0.055 0.000 2.483 190 R HA 0.637 4.977 4.340 -0.000 0.000 0.303 190 R C -1.689 174.468 176.300 -0.238 0.000 0.987 190 R CA -0.684 55.361 56.100 -0.091 0.000 0.881 190 R CB 2.732 32.961 30.300 -0.118 0.000 1.177 190 R HN -0.114 nan 8.270 nan 0.000 0.451 191 V N 3.560 123.360 119.914 -0.191 0.000 2.612 191 V HA 0.249 4.369 4.120 -0.000 0.000 0.301 191 V C -0.756 175.272 176.094 -0.111 0.000 1.059 191 V CA -0.856 61.259 62.300 -0.307 0.000 0.886 191 V CB 2.236 33.704 31.823 -0.591 0.000 1.007 191 V HN 0.487 nan 8.190 nan 0.000 0.426 192 V N 5.711 125.555 119.914 -0.118 0.000 2.350 192 V HA 0.851 4.971 4.120 -0.000 0.000 0.276 192 V C 0.559 176.713 176.094 0.100 0.000 1.028 192 V CA -0.081 62.246 62.300 0.045 0.000 0.860 192 V CB 1.277 33.098 31.823 -0.003 0.000 0.990 192 V HN 1.085 nan 8.190 nan 0.000 0.453 193 A N 6.651 129.603 122.820 0.220 0.000 2.327 193 A HA 0.695 5.015 4.320 -0.000 0.000 0.283 193 A C -0.832 176.962 177.584 0.351 0.000 1.127 193 A CA -0.377 51.829 52.037 0.283 0.000 0.810 193 A CB 0.499 19.695 19.000 0.326 0.000 1.066 193 A HN 1.071 nan 8.150 nan 0.000 0.492 194 F N 2.371 122.383 119.950 0.103 0.000 2.403 194 F HA 0.504 5.031 4.527 -0.000 0.000 0.355 194 F C 0.116 175.934 175.800 0.030 0.000 1.119 194 F CA -0.786 57.223 58.000 0.015 0.000 1.007 194 F CB 1.502 40.477 39.000 -0.040 0.000 1.194 194 F HN 0.716 nan 8.300 nan 0.000 0.443 195 Q N 4.232 123.803 119.800 -0.381 0.000 2.354 195 Q HA 0.617 4.957 4.340 -0.000 0.000 0.244 195 Q C -0.908 174.545 176.000 -0.911 0.000 0.969 195 Q CA 0.119 55.675 55.803 -0.410 0.000 0.885 195 Q CB 1.529 30.272 28.738 0.008 0.000 1.241 195 Q HN 0.792 nan 8.270 nan 0.000 0.461 196 T N 1.383 115.567 114.554 -0.617 0.000 2.927 196 T HA 0.473 4.823 4.350 -0.000 0.000 0.350 196 T C -1.235 173.299 174.700 -0.276 0.000 1.746 196 T CA -0.335 61.454 62.100 -0.518 0.000 1.081 196 T CB 0.484 69.015 68.868 -0.562 0.000 1.551 196 T HN 0.840 nan 8.240 nan 0.000 0.489 197 R N 1.600 122.003 120.500 -0.160 0.000 2.538 197 R HA 0.440 4.780 4.340 -0.000 0.000 0.372 197 R C 0.054 176.346 176.300 -0.013 0.000 0.950 197 R CA -0.586 55.475 56.100 -0.066 0.000 1.168 197 R CB 0.108 30.368 30.300 -0.066 0.000 1.542 197 R HN 0.372 nan 8.270 nan 0.000 0.536 198 N N 1.402 120.091 118.700 -0.017 0.000 2.453 198 N HA 0.432 5.172 4.740 -0.000 0.000 0.290 198 N C -2.890 172.591 175.510 -0.048 0.000 1.250 198 N CA -2.197 50.837 53.050 -0.027 0.000 0.815 198 N CB 2.130 40.601 38.487 -0.026 0.000 1.381 198 N HN -0.127 nan 8.380 nan 0.000 0.510 199 P HA 0.091 nan 4.420 nan 0.000 0.275 199 P C -1.077 175.941 177.300 -0.469 0.000 1.228 199 P CA 0.202 63.117 63.100 -0.308 0.000 0.786 199 P CB 0.713 32.219 31.700 -0.323 0.000 0.927 200 M N 2.805 122.224 119.600 -0.301 0.000 2.216 200 M HA 0.232 4.712 4.480 -0.000 0.000 0.356 200 M C 0.750 176.791 176.300 -0.432 0.000 1.205 200 M CA -0.071 55.011 55.300 -0.364 0.000 1.122 200 M CB 0.453 33.043 32.600 -0.017 0.000 1.571 200 M HN 0.405 nan 8.290 nan 0.000 0.464 201 H N 1.227 120.309 119.070 0.021 0.000 2.960 201 H HA 0.447 5.003 4.556 -0.000 0.000 0.302 201 H C 0.646 175.939 175.328 -0.058 0.000 1.515 201 H CA -0.769 55.223 56.048 -0.093 0.000 1.431 201 H CB 0.783 30.247 29.762 -0.497 0.000 1.890 201 H HN 0.593 nan 8.280 nan 0.000 0.762 202 R N 0.340 120.789 120.500 -0.084 0.000 2.103 202 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 202 R C 1.932 177.857 176.300 -0.625 0.000 1.142 202 R CA 1.490 57.439 56.100 -0.252 0.000 0.960 202 R CB -0.621 29.486 30.300 -0.321 0.000 0.858 202 R HN 0.649 nan 8.270 nan 0.000 0.439 203 A N 0.646 122.964 122.820 -0.837 0.000 1.883 203 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 203 A C 1.859 179.085 177.584 -0.597 0.000 1.186 203 A CA 1.920 53.406 52.037 -0.917 0.000 0.624 203 A CB -0.836 17.820 19.000 -0.573 0.000 0.822 203 A HN 0.457 nan 8.150 nan 0.000 0.444 204 H N -1.157 117.730 119.070 -0.305 0.000 2.353 204 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 204 H C 2.233 177.308 175.328 -0.422 0.000 1.090 204 H CA 1.493 57.339 56.048 -0.338 0.000 1.327 204 H CB -0.128 29.527 29.762 -0.178 0.000 1.383 204 H HN 0.342 nan 8.280 nan 0.000 0.508 205 R N 1.235 121.620 120.500 -0.192 0.000 2.083 205 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 205 R C 1.603 177.707 176.300 -0.325 0.000 1.137 205 R CA 1.682 57.620 56.100 -0.269 0.000 0.951 205 R CB -0.066 30.105 30.300 -0.215 0.000 0.851 205 R HN 0.299 nan 8.270 nan 0.000 0.434 206 E N 0.951 120.970 120.200 -0.302 0.000 2.077 206 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 206 E C 1.951 178.392 176.600 -0.265 0.000 0.989 206 E CA 0.926 57.184 56.400 -0.236 0.000 0.800 206 E CB -0.422 29.168 29.700 -0.184 0.000 0.746 206 E HN 0.299 nan 8.360 nan 0.000 0.452 207 L N 0.574 121.557 121.223 -0.400 0.000 1.989 207 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 207 L C 2.267 178.794 176.870 -0.571 0.000 1.071 207 L CA 2.236 56.697 54.840 -0.631 0.000 0.749 207 L CB -0.677 40.954 42.059 -0.712 0.000 0.890 207 L HN 0.362 nan 8.230 nan 0.000 0.431 208 T N -3.703 110.561 114.554 -0.483 0.000 2.821 208 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 208 T C 1.740 176.376 174.700 -0.107 0.000 1.046 208 T CA 1.252 63.163 62.100 -0.316 0.000 1.139 208 T CB -0.808 67.885 68.868 -0.292 0.000 0.871 208 T HN 0.210 nan 8.240 nan 0.000 0.454 209 V N 1.627 121.473 119.914 -0.113 0.000 2.379 209 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 209 V C 2.980 179.061 176.094 -0.022 0.000 1.044 209 V CA 1.607 63.871 62.300 -0.059 0.000 1.036 209 V CB -0.665 31.084 31.823 -0.124 0.000 0.664 209 V HN 0.406 nan 8.190 nan 0.000 0.453 210 R N 0.351 120.849 120.500 -0.003 0.000 2.083 210 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 210 R C 2.465 178.863 176.300 0.163 0.000 1.137 210 R CA 1.659 57.821 56.100 0.102 0.000 0.951 210 R CB -0.712 29.715 30.300 0.211 0.000 0.851 210 R HN 0.529 nan 8.270 nan 0.000 0.434 211 A N 1.177 124.141 122.820 0.240 0.000 1.908 211 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 211 A C 2.387 179.995 177.584 0.039 0.000 1.181 211 A CA 1.833 54.010 52.037 0.232 0.000 0.627 211 A CB -0.809 18.349 19.000 0.264 0.000 0.818 211 A HN 0.433 nan 8.150 nan 0.000 0.445 212 A N -0.676 122.139 122.820 -0.008 0.000 1.940 212 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 212 A C 2.271 179.802 177.584 -0.088 0.000 1.176 212 A CA 1.834 53.823 52.037 -0.080 0.000 0.631 212 A CB -0.451 18.509 19.000 -0.067 0.000 0.814 212 A HN 0.552 nan 8.150 nan 0.000 0.446 213 R N -0.672 119.803 120.500 -0.043 0.000 2.062 213 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 213 R C 2.081 178.354 176.300 -0.044 0.000 1.128 213 R CA 1.289 57.364 56.100 -0.042 0.000 0.960 213 R CB -0.134 30.155 30.300 -0.017 0.000 0.855 213 R HN 0.503 nan 8.270 nan 0.000 0.432 214 E N 0.349 120.534 120.200 -0.025 0.000 2.051 214 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 214 E C 1.720 178.283 176.600 -0.062 0.000 0.991 214 E CA 1.541 57.919 56.400 -0.036 0.000 0.799 214 E CB -0.292 29.387 29.700 -0.035 0.000 0.748 214 E HN 0.403 nan 8.360 nan 0.000 0.449 215 A N 0.726 123.480 122.820 -0.110 0.000 2.208 215 A HA -0.048 4.272 4.320 -0.000 0.000 0.209 215 A C 0.620 178.057 177.584 -0.246 0.000 1.161 215 A CA 0.160 52.060 52.037 -0.229 0.000 0.782 215 A CB -0.248 18.442 19.000 -0.517 0.000 0.816 215 A HN 0.227 nan 8.150 nan 0.000 0.477 216 N N -1.213 117.383 118.700 -0.173 0.000 2.738 216 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 216 N C -0.168 175.211 175.510 -0.219 0.000 1.047 216 N CA 0.926 53.884 53.050 -0.155 0.000 0.707 216 N CB -1.259 37.165 38.487 -0.105 0.000 0.937 216 N HN 0.855 nan 8.380 nan 0.000 0.545 217 A N -0.175 122.476 122.820 -0.280 0.000 2.527 217 A HA 0.689 5.009 4.320 -0.000 0.000 0.293 217 A C -0.061 177.288 177.584 -0.392 0.000 1.117 217 A CA -0.740 51.086 52.037 -0.352 0.000 0.723 217 A CB 1.534 20.275 19.000 -0.431 0.000 1.313 217 A HN 0.034 nan 8.150 nan 0.000 0.411 218 K N 0.141 120.194 120.400 -0.577 0.000 2.138 218 K HA 0.450 4.770 4.320 -0.000 0.000 0.251 218 K C -0.431 175.870 176.600 -0.498 0.000 1.015 218 K CA -0.231 55.587 56.287 -0.783 0.000 0.917 218 K CB 1.158 32.593 32.500 -1.774 0.000 1.021 218 K HN 0.401 nan 8.250 nan 0.000 0.485 219 V N 2.831 122.522 119.914 -0.372 0.000 2.439 219 V HA 0.217 4.337 4.120 -0.000 0.000 0.282 219 V C -0.327 175.737 176.094 -0.051 0.000 1.039 219 V CA -0.870 61.324 62.300 -0.176 0.000 0.913 219 V CB 1.249 32.979 31.823 -0.155 0.000 0.983 219 V HN 0.479 nan 8.190 nan 0.000 0.460 220 L N 7.087 128.326 121.223 0.027 0.000 2.324 220 L HA 0.555 4.895 4.340 -0.000 0.000 0.274 220 L C -0.442 176.511 176.870 0.138 0.000 1.012 220 L CA -0.070 54.866 54.840 0.161 0.000 0.859 220 L CB 0.941 43.107 42.059 0.179 0.000 1.224 220 L HN 0.412 nan 8.230 nan 0.000 0.429 221 I N 4.869 125.485 120.570 0.076 0.000 2.406 221 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 221 I C 0.378 176.524 176.117 0.048 0.000 1.101 221 I CA 0.395 61.709 61.300 0.024 0.000 1.334 221 I CB -0.250 37.663 38.000 -0.145 0.000 1.421 221 I HN 0.701 nan 8.210 nan 0.000 0.513 222 H N 7.871 126.880 119.070 -0.102 0.000 2.328 222 H HA 0.285 4.841 4.556 -0.000 0.000 0.230 222 H C -2.282 172.866 175.328 -0.301 0.000 1.481 222 H CA -1.816 54.125 56.048 -0.179 0.000 1.306 222 H CB 0.944 30.628 29.762 -0.129 0.000 1.531 222 H HN 0.359 nan 8.280 nan 0.000 0.533 223 P HA -0.030 nan 4.420 nan 0.000 0.271 223 P C 0.020 177.079 177.300 -0.402 0.000 1.218 223 P CA -0.164 62.663 63.100 -0.455 0.000 0.780 223 P CB 2.126 33.467 31.700 -0.599 0.000 0.901 224 V N 3.631 123.349 119.914 -0.326 0.000 2.488 224 V HA 0.074 4.194 4.120 -0.000 0.000 0.277 224 V C 1.415 177.405 176.094 -0.173 0.000 1.046 224 V CA 0.118 62.247 62.300 -0.285 0.000 0.986 224 V CB 1.009 32.690 31.823 -0.237 0.000 0.989 224 V HN 0.538 nan 8.190 nan 0.000 0.475 225 V N 1.600 121.381 119.914 -0.221 0.000 3.166 225 V HA 0.516 4.636 4.120 -0.000 0.000 0.332 225 V C 1.061 177.013 176.094 -0.238 0.000 1.434 225 V CA 0.810 62.958 62.300 -0.252 0.000 1.121 225 V CB 0.124 31.676 31.823 -0.452 0.000 1.062 225 V HN 0.724 nan 8.190 nan 0.000 0.489 226 G N 0.902 109.627 108.800 -0.125 0.000 2.664 226 G HA2 0.455 4.415 3.960 -0.000 0.000 0.216 226 G HA3 0.455 4.415 3.960 -0.000 0.000 0.216 226 G C 0.017 174.944 174.900 0.044 0.000 1.243 226 G CA 0.453 45.525 45.100 -0.046 0.000 0.859 226 G HN 0.447 nan 8.290 nan 0.000 0.574 227 L N 0.620 121.865 121.223 0.036 0.000 2.641 227 L HA 0.490 4.830 4.340 -0.000 0.000 0.261 227 L C -0.061 176.829 176.870 0.033 0.000 0.926 227 L CA -0.378 54.494 54.840 0.053 0.000 0.917 227 L CB 2.156 44.244 42.059 0.049 0.000 1.361 227 L HN 0.539 nan 8.230 nan 0.000 0.417 228 T N -0.178 114.395 114.554 0.031 0.000 2.572 228 T HA 0.407 4.757 4.350 -0.000 0.000 0.244 228 T C -0.264 174.444 174.700 0.013 0.000 0.860 228 T CA -0.737 61.373 62.100 0.017 0.000 1.125 228 T CB 0.830 69.701 68.868 0.006 0.000 1.491 228 T HN 0.509 nan 8.240 nan 0.000 0.532 229 K N 2.105 122.507 120.400 0.004 0.000 2.368 229 K HA 0.301 4.621 4.320 -0.000 0.000 0.282 229 K C -2.498 174.111 176.600 0.015 0.000 1.035 229 K CA -1.677 54.608 56.287 -0.002 0.000 0.973 229 K CB 0.036 32.529 32.500 -0.010 0.000 0.957 229 K HN 0.230 nan 8.250 nan 0.000 0.474 230 P HA -0.019 nan 4.420 nan 0.000 0.265 230 P C 0.078 177.397 177.300 0.032 0.000 1.193 230 P CA 0.886 64.008 63.100 0.036 0.000 0.765 230 P CB 0.664 32.392 31.700 0.047 0.000 0.823 231 G N 1.531 110.348 108.800 0.029 0.000 2.176 231 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.253 231 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.253 231 G C 0.121 175.034 174.900 0.022 0.000 0.979 231 G CA -0.288 44.829 45.100 0.028 0.000 0.641 231 G HN 0.470 nan 8.290 nan 0.000 0.530 232 D N 0.302 120.712 120.400 0.017 0.000 2.371 232 D HA 0.414 5.054 4.640 -0.000 0.000 0.242 232 D C 1.428 177.728 176.300 -0.000 0.000 1.218 232 D CA -0.387 53.620 54.000 0.012 0.000 0.945 232 D CB 0.436 41.241 40.800 0.007 0.000 1.137 232 D HN 0.097 nan 8.370 nan 0.000 0.464 233 I N 1.772 122.338 120.570 -0.007 0.000 2.588 233 I HA -0.021 4.149 4.170 -0.000 0.000 0.283 233 I C 1.023 177.114 176.117 -0.043 0.000 1.119 233 I CA -0.297 60.989 61.300 -0.023 0.000 1.419 233 I CB -0.158 37.821 38.000 -0.035 0.000 1.394 233 I HN 0.403 nan 8.210 nan 0.000 0.562 234 D N 6.148 126.514 120.400 -0.057 0.000 2.419 234 D HA -0.105 4.535 4.640 -0.000 0.000 0.236 234 D C 1.269 177.489 176.300 -0.133 0.000 1.165 234 D CA -0.001 53.926 54.000 -0.122 0.000 0.882 234 D CB 0.559 41.309 40.800 -0.083 0.000 1.201 234 D HN 0.717 nan 8.370 nan 0.000 0.443 235 H N 1.068 120.089 119.070 -0.082 0.000 2.457 235 H HA -0.123 4.433 4.556 -0.000 0.000 0.294 235 H C 1.053 176.286 175.328 -0.158 0.000 1.064 235 H CA 1.110 57.066 56.048 -0.153 0.000 1.330 235 H CB -0.571 29.081 29.762 -0.183 0.000 1.395 235 H HN 0.565 nan 8.280 nan 0.000 0.541 236 H N 1.247 120.419 119.070 0.169 0.000 2.319 236 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 236 H C 2.261 177.633 175.328 0.074 0.000 1.092 236 H CA 2.423 58.623 56.048 0.254 0.000 1.302 236 H CB -0.137 29.706 29.762 0.133 0.000 1.373 236 H HN 0.316 nan 8.280 nan 0.000 0.497 237 T N 0.607 115.217 114.554 0.093 0.000 2.708 237 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 237 T C 1.973 176.574 174.700 -0.165 0.000 1.037 237 T CA 1.218 63.305 62.100 -0.022 0.000 1.146 237 T CB -0.113 68.734 68.868 -0.036 0.000 0.865 237 T HN 0.318 nan 8.240 nan 0.000 0.435 238 R N 0.428 120.783 120.500 -0.242 0.000 2.091 238 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 238 R C 2.528 178.314 176.300 -0.857 0.000 1.136 238 R CA 1.081 56.829 56.100 -0.587 0.000 0.959 238 R CB -0.882 29.149 30.300 -0.449 0.000 0.856 238 R HN 0.243 nan 8.270 nan 0.000 0.437 239 V N 1.082 120.748 119.914 -0.413 0.000 2.287 239 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 239 V C 2.395 178.329 176.094 -0.267 0.000 1.053 239 V CA 1.787 63.889 62.300 -0.331 0.000 1.027 239 V CB -0.511 30.978 31.823 -0.556 0.000 0.646 239 V HN 0.329 nan 8.190 nan 0.000 0.447 240 R N -0.568 119.827 120.500 -0.175 0.000 2.091 240 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 240 R C 2.256 178.462 176.300 -0.157 0.000 1.136 240 R CA 1.518 57.556 56.100 -0.103 0.000 0.959 240 R CB -0.585 29.692 30.300 -0.038 0.000 0.856 240 R HN 0.416 nan 8.270 nan 0.000 0.437 241 V N 0.274 120.027 119.914 -0.269 0.000 2.295 241 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 241 V C 1.934 177.901 176.094 -0.212 0.000 1.049 241 V CA 1.787 63.921 62.300 -0.277 0.000 1.024 241 V CB -0.615 30.968 31.823 -0.399 0.000 0.648 241 V HN 0.344 nan 8.190 nan 0.000 0.447 242 Y N 0.021 120.242 120.300 -0.131 0.000 2.145 242 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 242 Y C 2.803 178.622 175.900 -0.135 0.000 1.145 242 Y CA 1.455 59.473 58.100 -0.136 0.000 1.148 242 Y CB -0.344 38.025 38.460 -0.152 0.000 0.981 242 Y HN 0.231 nan 8.280 nan 0.000 0.507 243 Q N -0.082 119.718 119.800 -0.000 0.000 2.181 243 Q HA -0.253 4.087 4.340 -0.000 0.000 0.205 243 Q C 2.025 177.995 176.000 -0.049 0.000 0.980 243 Q CA 1.755 57.530 55.803 -0.046 0.000 0.862 243 Q CB -0.076 28.624 28.738 -0.063 0.000 0.905 243 Q HN 0.367 nan 8.270 nan 0.000 0.429 244 E N 0.918 121.082 120.200 -0.060 0.000 2.051 244 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 244 E C 1.595 178.132 176.600 -0.106 0.000 0.979 244 E CA 0.764 57.121 56.400 -0.071 0.000 0.803 244 E CB -0.187 29.469 29.700 -0.072 0.000 0.761 244 E HN 0.320 nan 8.360 nan 0.000 0.451 245 I N 0.115 120.614 120.570 -0.120 0.000 2.493 245 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 245 I C 2.023 178.117 176.117 -0.039 0.000 1.160 245 I CA 0.446 61.626 61.300 -0.200 0.000 1.445 245 I CB 0.019 37.923 38.000 -0.160 0.000 1.086 245 I HN 0.213 nan 8.210 nan 0.000 0.433 246 I N 1.138 121.716 120.570 0.014 0.000 2.423 246 I HA -0.312 3.858 4.170 -0.000 0.000 0.254 246 I C 2.114 178.289 176.117 0.096 0.000 1.151 246 I CA 1.685 63.004 61.300 0.031 0.000 1.421 246 I CB -0.277 37.666 38.000 -0.095 0.000 1.079 246 I HN 0.074 nan 8.210 nan 0.000 0.431 247 K N 0.139 120.549 120.400 0.017 0.000 2.439 247 K HA -0.016 4.304 4.320 -0.000 0.000 0.197 247 K C 1.211 177.820 176.600 0.015 0.000 1.041 247 K CA 0.436 56.729 56.287 0.011 0.000 0.970 247 K CB -0.004 32.482 32.500 -0.022 0.000 0.773 247 K HN 0.272 nan 8.250 nan 0.000 0.479 248 R N 0.179 120.666 120.500 -0.022 0.000 2.334 248 R HA 0.108 4.448 4.340 -0.000 0.000 0.220 248 R C -0.097 176.149 176.300 -0.091 0.000 0.917 248 R CA 0.167 56.211 56.100 -0.095 0.000 1.073 248 R CB -0.393 29.709 30.300 -0.330 0.000 1.056 248 R HN 0.139 nan 8.270 nan 0.000 0.506 249 Y N 1.995 122.254 120.300 -0.068 0.000 2.376 249 Y HA 0.317 4.867 4.550 -0.000 0.000 0.325 249 Y C -1.608 174.280 175.900 -0.021 0.000 1.199 249 Y CA -2.650 55.422 58.100 -0.045 0.000 1.206 249 Y CB 0.535 38.966 38.460 -0.049 0.000 1.229 249 Y HN -0.057 nan 8.280 nan 0.000 0.480 250 P HA 0.014 nan 4.420 nan 0.000 0.269 250 P C -1.071 176.290 177.300 0.101 0.000 1.209 250 P CA -0.240 62.910 63.100 0.083 0.000 0.776 250 P CB 0.531 32.261 31.700 0.051 0.000 0.876 251 N N 1.201 119.948 118.700 0.078 0.000 2.301 251 N HA 0.203 4.943 4.740 -0.000 0.000 0.267 251 N C 1.483 177.054 175.510 0.102 0.000 1.304 251 N CA 1.882 54.980 53.050 0.080 0.000 0.851 251 N CB -0.599 37.925 38.487 0.061 0.000 1.070 251 N HN 0.780 nan 8.380 nan 0.000 0.483 252 G N 1.509 110.389 108.800 0.134 0.000 2.147 252 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 252 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 252 G C 0.575 175.617 174.900 0.238 0.000 1.005 252 G CA 0.233 45.462 45.100 0.214 0.000 0.713 252 G HN 0.635 nan 8.290 nan 0.000 0.515 253 I N -0.463 120.193 120.570 0.142 0.000 3.526 253 I HA 0.563 4.733 4.170 -0.000 0.000 0.294 253 I C 1.321 177.408 176.117 -0.051 0.000 1.229 253 I CA 0.921 62.227 61.300 0.010 0.000 1.408 253 I CB 0.212 38.234 38.000 0.037 0.000 1.127 253 I HN 0.412 nan 8.210 nan 0.000 0.439 254 A N 0.015 122.869 122.820 0.057 0.000 2.380 254 A HA 0.607 4.927 4.320 -0.000 0.000 0.315 254 A C -1.568 176.168 177.584 0.252 0.000 1.101 254 A CA -0.350 51.681 52.037 -0.010 0.000 0.771 254 A CB 1.244 19.936 19.000 -0.514 0.000 1.287 254 A HN 0.159 nan 8.150 nan 0.000 0.436 255 F N 1.016 121.056 119.950 0.151 0.000 2.565 255 F HA 0.667 5.194 4.527 -0.000 0.000 0.313 255 F C -1.217 174.609 175.800 0.044 0.000 1.091 255 F CA -0.946 57.148 58.000 0.158 0.000 0.915 255 F CB 1.918 41.113 39.000 0.325 0.000 1.208 255 F HN 0.548 nan 8.300 nan 0.000 0.453 256 L N 4.566 125.521 121.223 -0.446 0.000 2.322 256 L HA 0.725 5.065 4.340 -0.000 0.000 0.281 256 L C -1.063 175.750 176.870 -0.095 0.000 1.014 256 L CA -0.001 54.717 54.840 -0.203 0.000 0.815 256 L CB 1.589 43.490 42.059 -0.262 0.000 1.247 256 L HN 0.530 nan 8.230 nan 0.000 0.421 257 S N 4.924 120.694 115.700 0.117 0.000 2.614 257 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 257 S C -1.073 173.566 174.600 0.065 0.000 1.161 257 S CA -0.699 57.605 58.200 0.174 0.000 0.969 257 S CB 0.736 64.128 63.200 0.320 0.000 1.059 257 S HN 0.607 nan 8.310 nan 0.000 0.482 258 L N 4.230 125.414 121.223 -0.063 0.000 2.331 258 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 258 L C -0.429 176.281 176.870 -0.267 0.000 1.106 258 L CA -0.742 53.980 54.840 -0.197 0.000 0.824 258 L CB 0.794 42.721 42.059 -0.220 0.000 1.142 258 L HN 0.498 nan 8.230 nan 0.000 0.443 259 L N 7.392 128.337 121.223 -0.463 0.000 2.276 259 L HA 0.457 4.797 4.340 -0.000 0.000 0.286 259 L C -2.078 174.561 176.870 -0.385 0.000 1.024 259 L CA -1.623 52.876 54.840 -0.569 0.000 0.826 259 L CB 1.224 42.650 42.059 -1.056 0.000 1.211 259 L HN 0.258 nan 8.230 nan 0.000 0.422 260 P HA 0.067 nan 4.420 nan 0.000 0.237 260 P C -0.415 176.799 177.300 -0.144 0.000 1.723 260 P CA -0.191 62.787 63.100 -0.203 0.000 0.882 260 P CB 0.055 31.663 31.700 -0.153 0.000 1.810 261 L N 0.562 121.669 121.223 -0.194 0.000 2.375 261 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 261 L C -0.099 176.757 176.870 -0.023 0.000 1.107 261 L CA -0.496 54.267 54.840 -0.129 0.000 0.806 261 L CB 1.102 42.997 42.059 -0.273 0.000 1.146 261 L HN 0.052 nan 8.230 nan 0.000 0.447 262 A N 6.401 129.293 122.820 0.121 0.000 2.394 262 A HA 0.523 4.843 4.320 -0.000 0.000 0.333 262 A C -0.037 177.697 177.584 0.249 0.000 1.397 262 A CA -0.657 51.469 52.037 0.147 0.000 0.884 262 A CB -0.211 18.885 19.000 0.160 0.000 1.147 262 A HN 0.822 nan 8.150 nan 0.000 0.505 263 M N 0.718 120.422 119.600 0.173 0.000 2.240 263 M HA 0.166 4.646 4.480 -0.000 0.000 0.317 263 M C 1.121 177.541 176.300 0.199 0.000 1.087 263 M CA 0.346 55.806 55.300 0.266 0.000 1.176 263 M CB 0.427 33.123 32.600 0.159 0.000 1.439 263 M HN 0.636 nan 8.290 nan 0.000 0.452 264 R N 0.650 121.288 120.500 0.230 0.000 2.476 264 R HA 0.292 4.632 4.340 -0.000 0.000 0.276 264 R C -0.415 175.919 176.300 0.056 0.000 0.941 264 R CA 0.159 56.285 56.100 0.042 0.000 1.088 264 R CB 0.373 30.681 30.300 0.014 0.000 1.216 264 R HN 0.692 nan 8.270 nan 0.000 0.533 265 M N -0.083 119.568 119.600 0.084 0.000 2.360 265 M HA -0.197 4.283 4.480 -0.000 0.000 0.202 265 M C 0.164 176.520 176.300 0.094 0.000 0.390 265 M CA 0.674 55.979 55.300 0.009 0.000 0.470 265 M CB -2.864 29.662 32.600 -0.124 0.000 1.637 265 M HN 0.033 nan 8.290 nan 0.000 0.885 266 S N -0.163 115.637 115.700 0.166 0.000 2.704 266 S HA 0.470 4.940 4.470 -0.000 0.000 0.241 266 S C 1.629 176.140 174.600 -0.148 0.000 1.264 266 S CA 0.704 59.085 58.200 0.301 0.000 1.236 266 S CB -0.407 63.028 63.200 0.392 0.000 0.928 266 S HN 0.953 nan 8.310 nan 0.000 0.492 267 G N 3.252 111.628 108.800 -0.707 0.000 2.667 267 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.379 267 G HA3 -0.487 3.473 3.960 -0.000 0.000 0.379 267 G C 0.776 175.397 174.900 -0.465 0.000 1.236 267 G CA 1.273 45.710 45.100 -1.105 0.000 0.946 267 G HN 0.683 nan 8.290 nan 0.000 0.573 268 D N 0.311 120.497 120.400 -0.357 0.000 2.106 268 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 268 D C 2.309 178.608 176.300 -0.003 0.000 0.997 268 D CA 2.039 56.007 54.000 -0.052 0.000 0.834 268 D CB -0.735 40.115 40.800 0.084 0.000 0.956 268 D HN 0.627 nan 8.370 nan 0.000 0.448 269 R N 0.212 120.735 120.500 0.038 0.000 2.091 269 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 269 R C 2.496 178.793 176.300 -0.005 0.000 1.136 269 R CA 1.561 57.679 56.100 0.030 0.000 0.959 269 R CB -0.376 29.940 30.300 0.027 0.000 0.856 269 R HN 0.443 nan 8.270 nan 0.000 0.437 270 E N 0.603 120.801 120.200 -0.003 0.000 2.077 270 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 270 E C 1.912 178.410 176.600 -0.170 0.000 0.989 270 E CA 1.245 57.661 56.400 0.026 0.000 0.800 270 E CB -0.054 29.641 29.700 -0.007 0.000 0.746 270 E HN 0.349 nan 8.360 nan 0.000 0.452 271 A N 0.375 123.098 122.820 -0.161 0.000 1.917 271 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 271 A C 2.424 179.977 177.584 -0.053 0.000 1.182 271 A CA 1.833 53.749 52.037 -0.201 0.000 0.633 271 A CB -0.873 17.981 19.000 -0.243 0.000 0.819 271 A HN 0.238 nan 8.150 nan 0.000 0.448 272 V N -2.113 117.792 119.914 -0.015 0.000 2.295 272 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 272 V C 2.213 178.262 176.094 -0.075 0.000 1.049 272 V CA 1.924 64.217 62.300 -0.012 0.000 1.024 272 V CB -1.084 30.742 31.823 0.005 0.000 0.648 272 V HN 0.870 nan 8.190 nan 0.000 0.447 273 W N 0.969 122.074 121.300 -0.325 0.000 2.338 273 W HA -0.177 4.483 4.660 -0.000 0.000 0.304 273 W C 2.541 178.913 176.519 -0.245 0.000 1.212 273 W CA 1.957 59.035 57.345 -0.444 0.000 1.264 273 W CB -0.845 28.360 29.460 -0.426 0.000 1.142 273 W HN 0.405 nan 8.180 nan 0.000 0.512 274 H N -0.945 117.981 119.070 -0.240 0.000 2.353 274 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 274 H C 2.280 177.126 175.328 -0.804 0.000 1.090 274 H CA 1.245 57.011 56.048 -0.471 0.000 1.327 274 H CB -0.379 29.333 29.762 -0.084 0.000 1.383 274 H HN 0.198 nan 8.280 nan 0.000 0.508 275 A N 1.008 123.476 122.820 -0.586 0.000 1.933 275 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 275 A C 2.394 179.751 177.584 -0.378 0.000 1.175 275 A CA 1.177 52.832 52.037 -0.636 0.000 0.628 275 A CB -0.600 18.292 19.000 -0.180 0.000 0.814 275 A HN 0.298 nan 8.150 nan 0.000 0.444 276 I N -0.455 119.921 120.570 -0.323 0.000 2.252 276 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 276 I C 2.264 178.284 176.117 -0.161 0.000 1.102 276 I CA 1.241 62.350 61.300 -0.317 0.000 1.385 276 I CB -0.297 37.420 38.000 -0.471 0.000 1.064 276 I HN 0.300 nan 8.210 nan 0.000 0.414 277 I N 0.232 120.684 120.570 -0.195 0.000 2.179 277 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 277 I C 2.629 178.796 176.117 0.084 0.000 1.088 277 I CA 1.277 62.561 61.300 -0.026 0.000 1.357 277 I CB -0.291 37.594 38.000 -0.192 0.000 1.051 277 I HN 0.101 nan 8.210 nan 0.000 0.409 278 R N 0.812 121.236 120.500 -0.126 0.000 2.115 278 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 278 R C 2.147 178.481 176.300 0.056 0.000 1.111 278 R CA 1.080 57.158 56.100 -0.038 0.000 0.976 278 R CB -0.418 29.753 30.300 -0.216 0.000 0.870 278 R HN 0.277 nan 8.270 nan 0.000 0.445 279 K N 0.348 120.747 120.400 -0.003 0.000 2.026 279 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 279 K C 1.426 178.078 176.600 0.086 0.000 1.048 279 K CA 1.649 57.964 56.287 0.047 0.000 0.929 279 K CB -0.068 32.449 32.500 0.028 0.000 0.713 279 K HN 0.092 nan 8.250 nan 0.000 0.439 280 N N 0.210 118.964 118.700 0.091 0.000 2.137 280 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 280 N C 1.336 176.831 175.510 -0.026 0.000 1.017 280 N CA 1.293 54.369 53.050 0.043 0.000 0.859 280 N CB -0.395 38.112 38.487 0.034 0.000 1.002 280 N HN 0.312 nan 8.380 nan 0.000 0.428 281 Y N -0.041 120.254 120.300 -0.008 0.000 2.632 281 Y HA 0.109 4.659 4.550 -0.000 0.000 0.301 281 Y C 1.757 177.643 175.900 -0.023 0.000 1.172 281 Y CA 0.581 58.650 58.100 -0.052 0.000 1.328 281 Y CB -0.107 38.297 38.460 -0.094 0.000 1.016 281 Y HN 0.211 nan 8.280 nan 0.000 0.529 282 G N -0.845 108.057 108.800 0.170 0.000 2.179 282 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 282 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 282 G C 0.369 175.466 174.900 0.329 0.000 0.990 282 G CA -0.217 45.033 45.100 0.250 0.000 0.646 282 G HN 0.575 nan 8.290 nan 0.000 0.517 283 A N 0.442 123.410 122.820 0.247 0.000 2.351 283 A HA 0.746 5.066 4.320 -0.000 0.000 0.257 283 A C 1.496 179.157 177.584 0.128 0.000 1.087 283 A CA 1.171 53.306 52.037 0.163 0.000 0.798 283 A CB 0.652 19.745 19.000 0.155 0.000 1.033 283 A HN 1.585 nan 8.150 nan 0.000 0.488 284 S N 0.125 115.909 115.700 0.140 0.000 2.512 284 S HA 0.282 4.752 4.470 -0.000 0.000 0.216 284 S C 0.178 174.807 174.600 0.049 0.000 1.006 284 S CA 0.163 58.442 58.200 0.132 0.000 0.915 284 S CB -0.152 63.169 63.200 0.203 0.000 0.824 284 S HN 0.786 nan 8.310 nan 0.000 0.497 285 H N -0.345 118.769 119.070 0.073 0.000 2.930 285 H HA 0.687 5.243 4.556 -0.000 0.000 0.371 285 H C -1.967 173.501 175.328 0.235 0.000 1.169 285 H CA -0.844 55.274 56.048 0.116 0.000 1.157 285 H CB 1.484 31.285 29.762 0.064 0.000 1.789 285 H HN 0.223 nan 8.280 nan 0.000 0.547 286 F N 2.526 122.573 119.950 0.161 0.000 2.557 286 F HA 0.504 5.031 4.527 -0.000 0.000 0.316 286 F C -1.218 174.692 175.800 0.183 0.000 1.141 286 F CA -0.895 57.195 58.000 0.150 0.000 0.922 286 F CB 0.839 39.895 39.000 0.094 0.000 1.194 286 F HN 0.467 nan 8.300 nan 0.000 0.443 287 I N 5.815 126.203 120.570 -0.303 0.000 2.634 287 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 287 I C -0.640 175.244 176.117 -0.388 0.000 1.124 287 I CA -0.478 60.737 61.300 -0.141 0.000 1.417 287 I CB 1.045 39.133 38.000 0.146 0.000 1.396 287 I HN 0.320 nan 8.210 nan 0.000 0.571 288 V N 5.572 125.470 119.914 -0.027 0.000 2.498 288 V HA 0.379 4.499 4.120 -0.000 0.000 0.283 288 V C 0.481 176.713 176.094 0.230 0.000 1.015 288 V CA -0.507 61.803 62.300 0.018 0.000 0.867 288 V CB 0.995 32.763 31.823 -0.091 0.000 1.025 288 V HN 0.977 nan 8.190 nan 0.000 0.441 289 G N 3.154 112.135 108.800 0.300 0.000 2.630 289 G HA2 0.391 4.351 3.960 -0.000 0.000 0.223 289 G HA3 0.391 4.351 3.960 -0.000 0.000 0.223 289 G C -0.111 174.954 174.900 0.276 0.000 1.434 289 G CA -0.706 44.588 45.100 0.323 0.000 1.057 289 G HN 0.559 nan 8.290 nan 0.000 0.570 290 R N 0.062 120.685 120.500 0.205 0.000 2.438 290 R HA 0.161 4.501 4.340 -0.000 0.000 0.287 290 R C -0.276 176.006 176.300 -0.031 0.000 1.077 290 R CA 0.219 56.308 56.100 -0.019 0.000 1.034 290 R CB 0.196 30.470 30.300 -0.044 0.000 0.993 290 R HN 0.574 nan 8.270 nan 0.000 0.459 291 D N 1.892 122.223 120.400 -0.114 0.000 2.697 291 D HA -0.265 4.375 4.640 -0.000 0.000 0.235 291 D C -0.715 175.603 176.300 0.029 0.000 1.167 291 D CA 0.781 54.766 54.000 -0.024 0.000 0.656 291 D CB -1.006 39.791 40.800 -0.006 0.000 1.025 291 D HN 0.498 nan 8.370 nan 0.000 0.419 292 H N 0.740 119.788 119.070 -0.036 0.000 3.004 292 H HA 0.300 4.856 4.556 -0.000 0.000 0.316 292 H C 1.363 176.636 175.328 -0.093 0.000 1.014 292 H CA 1.376 57.406 56.048 -0.030 0.000 1.454 292 H CB 0.216 29.975 29.762 -0.004 0.000 1.472 292 H HN 0.470 nan 8.280 nan 0.000 0.571 293 A N 3.205 125.912 122.820 -0.188 0.000 2.816 293 A HA -0.181 4.139 4.320 -0.000 0.000 0.270 293 A C 1.029 178.539 177.584 -0.124 0.000 1.413 293 A CA 1.154 53.125 52.037 -0.111 0.000 0.866 293 A CB -1.911 17.053 19.000 -0.060 0.000 1.032 293 A HN 0.974 nan 8.150 nan 0.000 0.642 294 G N -0.599 108.149 108.800 -0.086 0.000 2.377 294 G HA2 0.557 4.517 3.960 -0.000 0.000 0.299 294 G HA3 0.557 4.517 3.960 -0.000 0.000 0.299 294 G C -1.156 173.775 174.900 0.052 0.000 1.150 294 G CA -0.748 44.351 45.100 -0.002 0.000 0.847 294 G HN 0.304 nan 8.290 nan 0.000 0.501 295 P HA 0.190 nan 4.420 nan 0.000 0.249 295 P C 1.197 178.660 177.300 0.271 0.000 1.583 295 P CA 0.639 63.729 63.100 -0.016 0.000 0.988 295 P CB 0.207 31.621 31.700 -0.477 0.000 1.530 296 G N 1.502 110.492 108.800 0.317 0.000 2.531 296 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.274 296 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.274 296 G C -0.621 174.455 174.900 0.293 0.000 1.159 296 G CA -0.190 45.077 45.100 0.278 0.000 0.969 296 G HN 0.390 nan 8.290 nan 0.000 0.554 297 K N 1.273 121.738 120.400 0.108 0.000 2.281 297 K HA 0.472 4.792 4.320 -0.000 0.000 0.242 297 K C 0.530 176.929 176.600 -0.336 0.000 0.971 297 K CA -0.231 55.931 56.287 -0.208 0.000 0.834 297 K CB 1.562 33.996 32.500 -0.109 0.000 1.181 297 K HN 0.891 nan 8.250 nan 0.000 0.435 298 N N -1.233 117.070 118.700 -0.660 0.000 2.405 298 N HA 0.015 4.755 4.740 -0.000 0.000 0.269 298 N C 0.798 176.237 175.510 -0.119 0.000 1.249 298 N CA -0.427 52.399 53.050 -0.373 0.000 0.974 298 N CB 0.975 39.200 38.487 -0.437 0.000 1.204 298 N HN 0.537 nan 8.380 nan 0.000 0.565 299 S N -0.320 115.367 115.700 -0.021 0.000 2.440 299 S HA -0.186 4.284 4.470 -0.000 0.000 0.240 299 S C 1.188 175.776 174.600 -0.020 0.000 1.014 299 S CA 0.899 59.100 58.200 0.002 0.000 0.980 299 S CB -0.399 62.818 63.200 0.028 0.000 0.775 299 S HN 0.597 nan 8.310 nan 0.000 0.499 300 K N 0.612 120.983 120.400 -0.050 0.000 2.444 300 K HA 0.254 4.574 4.320 -0.000 0.000 0.193 300 K C 1.368 177.934 176.600 -0.056 0.000 1.024 300 K CA 0.371 56.631 56.287 -0.045 0.000 1.077 300 K CB -0.174 32.299 32.500 -0.046 0.000 0.833 300 K HN 0.574 nan 8.250 nan 0.000 0.517 301 G N 1.549 110.304 108.800 -0.074 0.000 2.179 301 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 301 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 301 G C 0.181 175.026 174.900 -0.092 0.000 0.977 301 G CA 0.387 45.447 45.100 -0.066 0.000 0.641 301 G HN 0.294 nan 8.290 nan 0.000 0.533 302 V N 0.230 120.062 119.914 -0.138 0.000 2.686 302 V HA 0.643 4.763 4.120 -0.000 0.000 0.295 302 V C -0.001 175.950 176.094 -0.238 0.000 1.057 302 V CA -0.731 61.482 62.300 -0.146 0.000 1.012 302 V CB 1.309 33.057 31.823 -0.126 0.000 1.006 302 V HN 0.154 nan 8.190 nan 0.000 0.477 303 D N 4.135 124.448 120.400 -0.145 0.000 2.389 303 D HA 0.175 4.815 4.640 -0.000 0.000 0.247 303 D C 0.580 176.799 176.300 -0.134 0.000 1.128 303 D CA 0.397 54.335 54.000 -0.103 0.000 0.884 303 D CB 0.970 41.775 40.800 0.009 0.000 1.194 303 D HN 0.628 nan 8.370 nan 0.000 0.441 304 F N 0.712 120.664 119.950 0.003 0.000 2.186 304 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 304 F C 0.555 176.140 175.800 -0.357 0.000 1.090 304 F CA 0.976 58.901 58.000 -0.126 0.000 1.307 304 F CB 0.090 39.055 39.000 -0.058 0.000 1.019 304 F HN 0.322 nan 8.300 nan 0.000 0.489 305 Y N -1.317 119.125 120.300 0.236 0.000 2.581 305 Y HA 0.546 5.096 4.550 -0.000 0.000 0.345 305 Y C 0.570 176.525 175.900 0.093 0.000 1.036 305 Y CA -1.918 56.277 58.100 0.158 0.000 1.042 305 Y CB 0.567 39.119 38.460 0.154 0.000 1.289 305 Y HN -0.217 nan 8.280 nan 0.000 0.471 306 G N 1.673 110.619 108.800 0.243 0.000 2.483 306 G HA2 0.257 4.217 3.960 -0.000 0.000 0.248 306 G HA3 0.257 4.217 3.960 -0.000 0.000 0.248 306 G C -1.640 173.309 174.900 0.081 0.000 1.248 306 G CA -1.163 44.022 45.100 0.142 0.000 0.838 306 G HN 0.487 nan 8.290 nan 0.000 0.566 307 P HA -0.130 nan 4.420 nan 0.000 0.226 307 P C -0.172 176.743 177.300 -0.641 0.000 1.146 307 P CA 1.350 64.245 63.100 -0.342 0.000 0.773 307 P CB 0.047 31.470 31.700 -0.461 0.000 0.772 308 Y N -1.571 118.797 120.300 0.113 0.000 2.738 308 Y HA 0.179 4.729 4.550 -0.000 0.000 0.249 308 Y C 1.484 177.436 175.900 0.087 0.000 1.153 308 Y CA -0.531 57.626 58.100 0.093 0.000 1.165 308 Y CB 0.134 38.639 38.460 0.075 0.000 1.235 308 Y HN -0.197 nan 8.280 nan 0.000 0.559 309 D N 1.051 121.562 120.400 0.186 0.000 2.117 309 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 309 D C 2.244 178.621 176.300 0.128 0.000 0.987 309 D CA 1.507 55.610 54.000 0.171 0.000 0.829 309 D CB -0.085 40.852 40.800 0.229 0.000 0.961 309 D HN 0.375 nan 8.370 nan 0.000 0.460 310 A N 0.684 123.560 122.820 0.095 0.000 1.908 310 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 310 A C 2.137 179.758 177.584 0.061 0.000 1.181 310 A CA 1.699 53.763 52.037 0.046 0.000 0.627 310 A CB -0.717 18.289 19.000 0.010 0.000 0.818 310 A HN 0.218 nan 8.150 nan 0.000 0.445 311 Q N -0.699 119.169 119.800 0.114 0.000 2.084 311 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 311 Q C 2.066 178.108 176.000 0.069 0.000 0.978 311 Q CA 1.831 57.697 55.803 0.106 0.000 0.844 311 Q CB -0.161 28.684 28.738 0.179 0.000 0.898 311 Q HN 0.804 nan 8.270 nan 0.000 0.426 312 E N 0.421 120.668 120.200 0.079 0.000 2.051 312 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 312 E C 2.039 178.635 176.600 -0.006 0.000 0.991 312 E CA 0.752 57.175 56.400 0.038 0.000 0.799 312 E CB -0.119 29.613 29.700 0.054 0.000 0.748 312 E HN 0.288 nan 8.360 nan 0.000 0.449 313 L N 0.864 122.090 121.223 0.006 0.000 2.017 313 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 313 L C 2.414 179.267 176.870 -0.029 0.000 1.073 313 L CA 1.172 55.986 54.840 -0.042 0.000 0.745 313 L CB -0.205 41.883 42.059 0.049 0.000 0.894 313 L HN 0.103 nan 8.230 nan 0.000 0.432 314 V N 0.052 119.997 119.914 0.052 0.000 2.407 314 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 314 V C 2.487 178.614 176.094 0.055 0.000 1.055 314 V CA 1.917 64.273 62.300 0.095 0.000 1.049 314 V CB -0.366 31.499 31.823 0.071 0.000 0.662 314 V HN 0.492 nan 8.190 nan 0.000 0.455 315 E N 1.218 121.423 120.200 0.008 0.000 2.077 315 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 315 E C 2.316 178.897 176.600 -0.030 0.000 0.989 315 E CA 1.867 58.260 56.400 -0.013 0.000 0.800 315 E CB -0.461 29.231 29.700 -0.015 0.000 0.746 315 E HN 0.699 nan 8.360 nan 0.000 0.452 316 S N -1.136 114.504 115.700 -0.100 0.000 2.423 316 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 316 S C 1.680 176.190 174.600 -0.150 0.000 1.014 316 S CA 0.939 59.037 58.200 -0.170 0.000 0.965 316 S CB -0.647 62.358 63.200 -0.326 0.000 0.785 316 S HN 0.459 nan 8.310 nan 0.000 0.495 317 Y N 1.549 121.881 120.300 0.052 0.000 2.468 317 Y HA 0.350 4.900 4.550 -0.000 0.000 0.268 317 Y C 2.102 178.033 175.900 0.052 0.000 1.177 317 Y CA -0.308 57.829 58.100 0.062 0.000 1.265 317 Y CB 0.063 38.552 38.460 0.049 0.000 1.103 317 Y HN 0.230 nan 8.280 nan 0.000 0.522 318 K N 0.754 121.226 120.400 0.120 0.000 2.097 318 K HA -0.307 4.013 4.320 -0.000 0.000 0.214 318 K C 0.849 177.406 176.600 -0.073 0.000 1.052 318 K CA 2.448 58.720 56.287 -0.026 0.000 0.932 318 K CB -0.300 32.096 32.500 -0.175 0.000 0.716 318 K HN 0.455 nan 8.250 nan 0.000 0.455 319 H N -0.582 118.537 119.070 0.081 0.000 2.563 319 H HA 0.007 4.563 4.556 -0.000 0.000 0.272 319 H C 0.897 176.272 175.328 0.078 0.000 1.005 319 H CA 1.235 57.323 56.048 0.066 0.000 1.171 319 H CB 0.254 30.047 29.762 0.053 0.000 1.351 319 H HN 0.592 nan 8.280 nan 0.000 0.602 320 E N -0.437 119.877 120.200 0.190 0.000 2.641 320 E HA 0.085 4.435 4.350 -0.000 0.000 0.224 320 E C 0.936 177.632 176.600 0.161 0.000 0.951 320 E CA 0.007 56.504 56.400 0.162 0.000 1.102 320 E CB -0.045 29.752 29.700 0.161 0.000 1.091 320 E HN 0.314 nan 8.360 nan 0.000 0.507 321 L N 1.080 122.383 121.223 0.132 0.000 2.179 321 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 321 L C 0.637 177.566 176.870 0.098 0.000 1.096 321 L CA 1.129 56.033 54.840 0.106 0.000 0.779 321 L CB -0.156 41.942 42.059 0.066 0.000 0.922 321 L HN 0.226 nan 8.230 nan 0.000 0.443 322 D N -0.098 120.345 120.400 0.071 0.000 2.945 322 D HA -0.255 4.385 4.640 -0.000 0.000 0.225 322 D C -0.198 176.116 176.300 0.023 0.000 1.158 322 D CA 0.683 54.715 54.000 0.052 0.000 0.805 322 D CB -0.825 40.024 40.800 0.082 0.000 1.098 322 D HN 0.324 nan 8.370 nan 0.000 0.426 323 I N -0.473 120.097 120.570 -0.000 0.000 2.571 323 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 323 I C -0.537 175.542 176.117 -0.064 0.000 1.115 323 I CA -0.837 60.446 61.300 -0.029 0.000 1.045 323 I CB 1.497 39.501 38.000 0.006 0.000 1.238 323 I HN -0.113 nan 8.210 nan 0.000 0.424 324 E N 5.589 125.671 120.200 -0.195 0.000 2.324 324 E HA 0.253 4.603 4.350 -0.000 0.000 0.271 324 E C -1.065 175.498 176.600 -0.062 0.000 1.028 324 E CA -0.293 55.976 56.400 -0.219 0.000 0.890 324 E CB 1.684 31.096 29.700 -0.479 0.000 1.004 324 E HN 0.406 nan 8.360 nan 0.000 0.431 325 V N 4.727 124.649 119.914 0.014 0.000 2.407 325 V HA 0.109 4.229 4.120 -0.000 0.000 0.278 325 V C 0.013 176.144 176.094 0.061 0.000 1.037 325 V CA -0.577 61.775 62.300 0.087 0.000 0.900 325 V CB 1.594 33.467 31.823 0.082 0.000 0.983 325 V HN 0.386 nan 8.190 nan 0.000 0.459 326 V N 8.661 128.631 119.914 0.094 0.000 2.304 326 V HA 0.311 4.431 4.120 -0.000 0.000 0.269 326 V C -1.947 174.154 176.094 0.011 0.000 1.036 326 V CA -1.499 60.826 62.300 0.041 0.000 0.840 326 V CB 1.208 33.105 31.823 0.124 0.000 1.036 326 V HN 0.740 nan 8.190 nan 0.000 0.466 327 P HA 0.479 nan 4.420 nan 0.000 0.282 327 P C -1.174 176.014 177.300 -0.187 0.000 1.249 327 P CA -0.340 62.739 63.100 -0.034 0.000 0.806 327 P CB 1.285 32.962 31.700 -0.039 0.000 0.984 328 F N 1.582 121.580 119.950 0.081 0.000 2.578 328 F HA 0.417 4.944 4.527 -0.000 0.000 0.311 328 F C 0.620 176.517 175.800 0.163 0.000 1.094 328 F CA -0.699 57.355 58.000 0.090 0.000 0.923 328 F CB 1.964 41.019 39.000 0.091 0.000 1.230 328 F HN 0.135 nan 8.300 nan 0.000 0.450 329 R N 1.267 121.963 120.500 0.326 0.000 2.607 329 R HA 0.598 4.938 4.340 -0.000 0.000 0.261 329 R C -0.580 175.935 176.300 0.358 0.000 1.051 329 R CA -1.307 54.981 56.100 0.313 0.000 1.110 329 R CB 0.220 30.568 30.300 0.080 0.000 1.158 329 R HN 0.624 nan 8.270 nan 0.000 0.543 330 M N 1.023 120.852 119.600 0.382 0.000 2.453 330 M HA -0.035 4.445 4.480 -0.000 0.000 0.420 330 M C -1.111 175.307 176.300 0.196 0.000 1.649 330 M CA 0.548 55.998 55.300 0.251 0.000 0.937 330 M CB -0.131 32.605 32.600 0.226 0.000 2.111 330 M HN 0.322 nan 8.290 nan 0.000 0.497 331 V N 6.464 126.470 119.914 0.154 0.000 2.461 331 V HA 0.485 4.605 4.120 -0.000 0.000 0.275 331 V C 0.512 176.724 176.094 0.197 0.000 1.047 331 V CA -0.052 62.333 62.300 0.142 0.000 0.955 331 V CB 1.091 32.926 31.823 0.021 0.000 0.988 331 V HN 0.954 nan 8.190 nan 0.000 0.471 332 T N 4.029 118.726 114.554 0.238 0.000 2.838 332 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 332 T C -1.430 173.395 174.700 0.208 0.000 1.113 332 T CA -0.439 61.820 62.100 0.264 0.000 1.008 332 T CB 1.360 70.315 68.868 0.144 0.000 1.259 332 T HN 0.453 nan 8.240 nan 0.000 0.520 333 Y N 2.024 122.233 120.300 -0.151 0.000 2.304 333 Y HA 0.610 5.160 4.550 -0.000 0.000 0.328 333 Y C -0.683 174.934 175.900 -0.472 0.000 1.123 333 Y CA -1.226 56.491 58.100 -0.638 0.000 1.218 333 Y CB 0.552 38.499 38.460 -0.856 0.000 1.207 333 Y HN 0.449 nan 8.280 nan 0.000 0.495 334 L N 9.867 130.352 121.223 -1.231 0.000 2.335 334 L HA 0.283 4.623 4.340 -0.000 0.000 0.268 334 L C -1.913 174.148 176.870 -1.348 0.000 1.037 334 L CA -1.825 52.434 54.840 -0.968 0.000 0.895 334 L CB 1.132 42.887 42.059 -0.506 0.000 1.266 334 L HN 0.548 nan 8.230 nan 0.000 0.439 335 P HA -0.220 nan 4.420 nan 0.000 0.206 335 P C 0.838 177.845 177.300 -0.489 0.000 1.142 335 P CA 1.312 63.906 63.100 -0.843 0.000 0.946 335 P CB 0.250 31.662 31.700 -0.481 0.000 0.777 336 D N -0.732 119.466 120.400 -0.336 0.000 2.332 336 D HA -0.194 4.446 4.640 -0.000 0.000 0.209 336 D C 1.255 177.443 176.300 -0.187 0.000 0.988 336 D CA 1.241 55.114 54.000 -0.211 0.000 0.912 336 D CB -0.434 40.264 40.800 -0.171 0.000 0.899 336 D HN 0.529 nan 8.370 nan 0.000 0.477 337 E N -0.487 119.565 120.200 -0.247 0.000 2.601 337 E HA 0.038 4.388 4.350 -0.000 0.000 0.219 337 E C -0.413 176.097 176.600 -0.150 0.000 0.964 337 E CA -0.290 56.008 56.400 -0.171 0.000 1.050 337 E CB 0.659 30.264 29.700 -0.158 0.000 1.068 337 E HN -0.096 nan 8.360 nan 0.000 0.496 338 D N 2.024 122.293 120.400 -0.217 0.000 3.205 338 D HA -0.189 4.451 4.640 -0.000 0.000 0.227 338 D C -0.786 175.533 176.300 0.030 0.000 1.171 338 D CA 1.307 55.283 54.000 -0.039 0.000 0.929 338 D CB -0.636 40.195 40.800 0.053 0.000 0.900 338 D HN 0.425 nan 8.370 nan 0.000 0.404 339 R N -0.120 120.365 120.500 -0.024 0.000 3.062 339 R HA 0.513 4.853 4.340 -0.000 0.000 0.279 339 R C -1.535 174.758 176.300 -0.012 0.000 1.003 339 R CA -1.019 55.125 56.100 0.074 0.000 0.872 339 R CB 0.238 30.553 30.300 0.026 0.000 1.280 339 R HN -0.047 nan 8.270 nan 0.000 0.516 340 Y N 0.374 120.742 120.300 0.114 0.000 2.488 340 Y HA 0.914 5.464 4.550 -0.000 0.000 0.325 340 Y C 0.242 176.163 175.900 0.035 0.000 1.204 340 Y CA 0.085 58.246 58.100 0.100 0.000 1.229 340 Y CB 2.471 40.990 38.460 0.098 0.000 1.274 340 Y HN 0.994 nan 8.280 nan 0.000 0.493 341 A N 1.327 124.265 122.820 0.197 0.000 2.590 341 A HA 0.564 4.884 4.320 -0.000 0.000 0.296 341 A C -3.220 174.443 177.584 0.132 0.000 1.050 341 A CA -1.676 50.437 52.037 0.127 0.000 0.697 341 A CB 0.820 19.853 19.000 0.055 0.000 1.277 341 A HN 0.401 nan 8.150 nan 0.000 0.411 342 P HA 0.146 nan 4.420 nan 0.000 0.264 342 P C 0.874 178.234 177.300 0.100 0.000 1.193 342 P CA -0.088 63.107 63.100 0.159 0.000 0.763 342 P CB 0.461 32.263 31.700 0.171 0.000 0.810 343 I N 3.889 124.523 120.570 0.107 0.000 2.567 343 I HA -0.201 3.969 4.170 -0.000 0.000 0.257 343 I C 1.489 177.633 176.117 0.045 0.000 1.184 343 I CA 1.514 62.858 61.300 0.074 0.000 1.451 343 I CB -0.633 37.425 38.000 0.096 0.000 1.089 343 I HN 0.354 nan 8.210 nan 0.000 0.441 344 D N 0.515 120.938 120.400 0.039 0.000 2.348 344 D HA -0.236 4.404 4.640 -0.000 0.000 0.216 344 D C 1.197 177.495 176.300 -0.004 0.000 0.970 344 D CA 0.806 54.807 54.000 0.001 0.000 0.889 344 D CB -0.480 40.300 40.800 -0.033 0.000 0.912 344 D HN 0.689 nan 8.370 nan 0.000 0.524 345 Q N 0.493 120.298 119.800 0.008 0.000 2.324 345 Q HA 0.435 4.775 4.340 -0.000 0.000 0.373 345 Q C 0.481 176.478 176.000 -0.005 0.000 0.909 345 Q CA -0.541 55.261 55.803 -0.002 0.000 1.135 345 Q CB -0.194 28.545 28.738 0.001 0.000 1.313 345 Q HN 0.508 nan 8.270 nan 0.000 0.417 346 I N -5.090 115.475 120.570 -0.008 0.000 3.981 346 I HA 0.456 4.626 4.170 -0.000 0.000 0.248 346 I C -0.200 175.906 176.117 -0.019 0.000 0.862 346 I CA -0.597 60.692 61.300 -0.019 0.000 1.956 346 I CB 0.032 38.015 38.000 -0.028 0.000 1.107 346 I HN 0.087 nan 8.210 nan 0.000 0.394 347 D N 1.206 121.591 120.400 -0.025 0.000 3.845 347 D HA -0.298 4.342 4.640 -0.000 0.000 0.144 347 D C 0.704 176.988 176.300 -0.025 0.000 0.889 347 D CA 3.720 57.706 54.000 -0.023 0.000 1.096 347 D CB -1.490 39.305 40.800 -0.008 0.000 0.515 347 D HN 1.320 nan 8.370 nan 0.000 0.525 348 T N -1.529 113.015 114.554 -0.018 0.000 5.221 348 T HA -0.251 4.099 4.350 -0.000 0.000 0.299 348 T C 1.184 175.871 174.700 -0.021 0.000 1.489 348 T CA 2.706 64.795 62.100 -0.018 0.000 2.593 348 T CB -2.241 66.615 68.868 -0.020 0.000 1.859 348 T HN 1.003 nan 8.240 nan 0.000 0.982 349 T N -0.476 114.064 114.554 -0.024 0.000 10.732 349 T HA -0.313 4.037 4.350 -0.000 0.000 0.396 349 T C 1.403 176.081 174.700 -0.036 0.000 1.605 349 T CA 2.120 64.203 62.100 -0.027 0.000 2.571 349 T CB -1.120 67.735 68.868 -0.021 0.000 2.779 349 T HN 0.695 nan 8.240 nan 0.000 1.025 350 K N 1.008 121.387 120.400 -0.035 0.000 2.286 350 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 350 K C 0.501 177.069 176.600 -0.054 0.000 1.045 350 K CA 1.258 57.521 56.287 -0.040 0.000 0.935 350 K CB -0.094 32.384 32.500 -0.035 0.000 0.737 350 K HN 0.503 nan 8.250 nan 0.000 0.460 351 T N 0.540 115.058 114.554 -0.060 0.000 2.848 351 T HA 0.267 4.617 4.350 -0.000 0.000 0.285 351 T C -0.754 173.890 174.700 -0.093 0.000 0.995 351 T CA -0.796 61.254 62.100 -0.084 0.000 0.970 351 T CB 2.477 71.292 68.868 -0.089 0.000 0.976 351 T HN 0.058 nan 8.240 nan 0.000 0.441 352 R N 2.240 122.667 120.500 -0.121 0.000 2.265 352 R HA 0.563 4.903 4.340 -0.000 0.000 0.319 352 R C 0.365 176.554 176.300 -0.185 0.000 1.006 352 R CA -0.365 55.657 56.100 -0.129 0.000 0.880 352 R CB 0.514 30.739 30.300 -0.125 0.000 1.077 352 R HN 0.861 nan 8.270 nan 0.000 0.454 353 T N 1.056 115.520 114.554 -0.151 0.000 2.889 353 T HA 0.617 4.967 4.350 -0.000 0.000 0.278 353 T C -0.068 174.532 174.700 -0.167 0.000 0.995 353 T CA -0.885 61.106 62.100 -0.181 0.000 0.966 353 T CB 1.135 69.950 68.868 -0.089 0.000 1.237 353 T HN 0.414 nan 8.240 nan 0.000 0.591 354 L N 0.724 121.862 121.223 -0.141 0.000 2.513 354 L HA 0.552 4.892 4.340 -0.000 0.000 0.261 354 L C -1.301 175.639 176.870 0.118 0.000 0.945 354 L CA -0.889 53.915 54.840 -0.060 0.000 0.848 354 L CB 2.390 44.300 42.059 -0.249 0.000 1.334 354 L HN 0.756 nan 8.230 nan 0.000 0.407 355 N N 3.675 122.505 118.700 0.215 0.000 2.572 355 N HA 0.402 5.142 4.740 -0.000 0.000 0.287 355 N C -1.434 174.235 175.510 0.265 0.000 1.136 355 N CA -0.340 52.888 53.050 0.296 0.000 0.900 355 N CB 2.000 40.608 38.487 0.202 0.000 1.484 355 N HN 0.517 nan 8.380 nan 0.000 0.526 356 I N 2.892 123.639 120.570 0.295 0.000 2.276 356 I HA 0.081 4.251 4.170 -0.000 0.000 0.290 356 I C 1.110 177.241 176.117 0.023 0.000 1.109 356 I CA -0.429 60.868 61.300 -0.005 0.000 1.229 356 I CB 0.335 38.005 38.000 -0.550 0.000 1.452 356 I HN 0.440 nan 8.210 nan 0.000 0.497 357 S N 3.615 119.350 115.700 0.057 0.000 2.569 357 S HA 0.067 4.537 4.470 -0.000 0.000 0.274 357 S C 1.559 176.193 174.600 0.056 0.000 1.353 357 S CA -0.118 58.136 58.200 0.090 0.000 1.023 357 S CB 1.308 64.552 63.200 0.073 0.000 0.876 357 S HN 0.754 nan 8.310 nan 0.000 0.540 358 G N 1.329 110.199 108.800 0.117 0.000 2.442 358 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 358 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 358 G C 1.254 176.184 174.900 0.050 0.000 1.141 358 G CA 1.260 46.428 45.100 0.114 0.000 0.763 358 G HN 0.754 nan 8.290 nan 0.000 0.554 359 T N 0.564 115.144 114.554 0.044 0.000 2.486 359 T HA -0.187 4.163 4.350 -0.000 0.000 0.257 359 T C 2.080 176.774 174.700 -0.010 0.000 1.175 359 T CA 1.505 63.619 62.100 0.024 0.000 1.207 359 T CB -0.372 68.512 68.868 0.026 0.000 0.864 359 T HN 0.332 nan 8.240 nan 0.000 0.405 360 E N 0.685 120.867 120.200 -0.030 0.000 2.284 360 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 360 E C 2.121 178.649 176.600 -0.120 0.000 1.008 360 E CA 0.713 57.072 56.400 -0.069 0.000 0.829 360 E CB -0.273 29.382 29.700 -0.075 0.000 0.744 360 E HN 0.296 nan 8.360 nan 0.000 0.491 361 L N 1.209 122.355 121.223 -0.128 0.000 2.056 361 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 361 L C 2.309 179.130 176.870 -0.082 0.000 1.078 361 L CA 1.567 56.306 54.840 -0.168 0.000 0.749 361 L CB -0.386 41.608 42.059 -0.108 0.000 0.901 361 L HN -0.043 nan 8.230 nan 0.000 0.433 362 R N -0.256 120.224 120.500 -0.033 0.000 2.073 362 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 362 R C 2.328 178.604 176.300 -0.040 0.000 1.134 362 R CA 1.436 57.526 56.100 -0.018 0.000 0.952 362 R CB -0.999 29.303 30.300 0.003 0.000 0.850 362 R HN 0.434 nan 8.270 nan 0.000 0.433 363 R N 0.973 121.444 120.500 -0.049 0.000 2.112 363 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 363 R C 2.317 178.572 176.300 -0.074 0.000 1.137 363 R CA 1.772 57.838 56.100 -0.058 0.000 0.944 363 R CB -0.106 30.160 30.300 -0.057 0.000 0.857 363 R HN 0.197 nan 8.270 nan 0.000 0.435 364 R N 0.022 120.466 120.500 -0.092 0.000 2.115 364 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 364 R C 2.412 178.663 176.300 -0.082 0.000 1.100 364 R CA 0.939 56.980 56.100 -0.099 0.000 0.980 364 R CB -0.192 30.028 30.300 -0.133 0.000 0.875 364 R HN 0.304 nan 8.270 nan 0.000 0.445 365 L N -0.036 121.145 121.223 -0.069 0.000 2.093 365 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 365 L C 2.631 179.468 176.870 -0.054 0.000 1.085 365 L CA 1.202 56.013 54.840 -0.049 0.000 0.755 365 L CB -0.264 41.779 42.059 -0.026 0.000 0.904 365 L HN 0.151 nan 8.230 nan 0.000 0.435 366 R N 0.058 120.520 120.500 -0.062 0.000 2.240 366 R HA -0.044 4.296 4.340 -0.000 0.000 0.203 366 R C 1.403 177.636 176.300 -0.111 0.000 1.011 366 R CA 0.846 56.898 56.100 -0.080 0.000 1.007 366 R CB 0.357 30.616 30.300 -0.069 0.000 0.911 366 R HN 0.352 nan 8.270 nan 0.000 0.468 367 V N -3.390 116.465 119.914 -0.098 0.000 3.176 367 V HA 0.442 4.562 4.120 -0.000 0.000 0.332 367 V C 0.707 176.747 176.094 -0.089 0.000 1.414 367 V CA 0.260 62.497 62.300 -0.105 0.000 1.133 367 V CB 0.286 32.051 31.823 -0.096 0.000 1.088 367 V HN 0.269 nan 8.190 nan 0.000 0.473 368 G N 0.342 109.094 108.800 -0.079 0.000 2.200 368 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.267 368 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.267 368 G C 0.741 175.603 174.900 -0.063 0.000 0.993 368 G CA 0.450 45.511 45.100 -0.065 0.000 0.701 368 G HN 1.555 nan 8.290 nan 0.000 0.524 369 G N -0.662 108.094 108.800 -0.072 0.000 2.554 369 G HA2 0.435 4.395 3.960 -0.000 0.000 0.238 369 G HA3 0.435 4.395 3.960 -0.000 0.000 0.238 369 G C 0.008 174.860 174.900 -0.080 0.000 1.259 369 G CA 0.008 45.063 45.100 -0.075 0.000 0.843 369 G HN 0.358 nan 8.290 nan 0.000 0.582 370 E N -0.212 119.941 120.200 -0.079 0.000 2.259 370 E HA 0.280 4.630 4.350 -0.000 0.000 0.281 370 E C 0.095 176.617 176.600 -0.131 0.000 1.037 370 E CA -0.097 56.252 56.400 -0.085 0.000 0.854 370 E CB 0.750 30.410 29.700 -0.066 0.000 1.051 370 E HN 0.285 nan 8.360 nan 0.000 0.409 371 I N 6.710 127.193 120.570 -0.145 0.000 2.312 371 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 371 I C -1.879 174.081 176.117 -0.262 0.000 1.008 371 I CA -2.277 58.887 61.300 -0.227 0.000 1.226 371 I CB 1.138 39.035 38.000 -0.172 0.000 1.371 371 I HN 0.400 nan 8.210 nan 0.000 0.468 372 P HA -0.159 nan 4.420 nan 0.000 0.263 372 P C 0.699 177.692 177.300 -0.512 0.000 1.145 372 P CA 0.375 63.099 63.100 -0.627 0.000 0.755 372 P CB 0.514 31.360 31.700 -1.423 0.000 0.746 373 E N 2.731 122.753 120.200 -0.298 0.000 2.118 373 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 373 E C 1.800 178.294 176.600 -0.175 0.000 0.992 373 E CA 1.436 57.739 56.400 -0.162 0.000 0.804 373 E CB -0.261 29.413 29.700 -0.043 0.000 0.741 373 E HN 0.699 nan 8.360 nan 0.000 0.458 374 W N -0.327 120.883 121.300 -0.149 0.000 2.388 374 W HA -0.143 4.517 4.660 -0.000 0.000 0.294 374 W C 1.947 178.340 176.519 -0.210 0.000 1.212 374 W CA 0.237 57.401 57.345 -0.300 0.000 1.271 374 W CB -1.454 27.591 29.460 -0.691 0.000 1.126 374 W HN -0.058 nan 8.180 nan 0.000 0.535 375 F N 2.425 121.919 119.950 -0.759 0.000 2.069 375 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 375 F C 1.244 176.920 175.800 -0.206 0.000 1.113 375 F CA 2.250 59.932 58.000 -0.528 0.000 1.214 375 F CB -0.459 37.958 39.000 -0.972 0.000 0.978 375 F HN -0.143 nan 8.300 nan 0.000 0.474 376 S N -2.357 113.181 115.700 -0.270 0.000 2.588 376 S HA 0.426 4.896 4.470 -0.000 0.000 0.275 376 S C -1.475 173.083 174.600 -0.070 0.000 1.130 376 S CA -0.771 57.334 58.200 -0.159 0.000 0.855 376 S CB 0.386 63.609 63.200 0.038 0.000 1.116 376 S HN 0.052 nan 8.310 nan 0.000 0.472 377 Y N 2.879 123.163 120.300 -0.026 0.000 2.480 377 Y HA 0.200 4.750 4.550 -0.000 0.000 0.338 377 Y C -0.932 174.966 175.900 -0.002 0.000 1.220 377 Y CA -1.201 56.890 58.100 -0.015 0.000 1.430 377 Y CB 0.037 38.486 38.460 -0.018 0.000 1.311 377 Y HN 0.526 nan 8.280 nan 0.000 0.575 378 P HA -0.192 nan 4.420 nan 0.000 0.215 378 P C 0.491 177.835 177.300 0.074 0.000 1.157 378 P CA 2.041 65.182 63.100 0.068 0.000 0.863 378 P CB 0.273 31.999 31.700 0.043 0.000 0.787 379 E N 0.074 120.325 120.200 0.084 0.000 2.171 379 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 379 E C 2.129 178.752 176.600 0.038 0.000 0.997 379 E CA 1.107 57.536 56.400 0.049 0.000 0.810 379 E CB -1.296 28.426 29.700 0.037 0.000 0.738 379 E HN 0.107 nan 8.360 nan 0.000 0.467 380 V N 0.771 120.725 119.914 0.066 0.000 2.283 380 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 380 V C 2.284 178.415 176.094 0.062 0.000 1.039 380 V CA 1.380 63.708 62.300 0.047 0.000 1.016 380 V CB -0.316 31.554 31.823 0.079 0.000 0.650 380 V HN 0.177 nan 8.190 nan 0.000 0.449 381 V N 0.274 120.243 119.914 0.092 0.000 2.392 381 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 381 V C 2.411 178.529 176.094 0.039 0.000 1.059 381 V CA 2.379 64.727 62.300 0.079 0.000 1.051 381 V CB -0.799 31.060 31.823 0.061 0.000 0.658 381 V HN 0.571 nan 8.190 nan 0.000 0.455 382 K N 0.233 120.650 120.400 0.029 0.000 2.009 382 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 382 K C 2.143 178.748 176.600 0.007 0.000 1.049 382 K CA 2.016 58.312 56.287 0.014 0.000 0.929 382 K CB -0.295 32.213 32.500 0.013 0.000 0.714 382 K HN 0.418 nan 8.250 nan 0.000 0.440 383 I N 1.297 121.868 120.570 0.003 0.000 2.264 383 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 383 I C 2.270 178.381 176.117 -0.010 0.000 1.111 383 I CA 1.100 62.393 61.300 -0.011 0.000 1.382 383 I CB -0.189 37.793 38.000 -0.030 0.000 1.060 383 I HN 0.224 nan 8.210 nan 0.000 0.418 384 L N 0.063 121.287 121.223 0.002 0.000 2.005 384 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 384 L C 2.783 179.656 176.870 0.006 0.000 1.072 384 L CA 1.457 56.302 54.840 0.009 0.000 0.744 384 L CB -0.587 41.500 42.059 0.047 0.000 0.895 384 L HN 0.130 nan 8.230 nan 0.000 0.433 385 R N -0.061 120.443 120.500 0.006 0.000 2.091 385 R HA -0.243 4.097 4.340 -0.000 0.000 0.238 385 R C 2.201 178.497 176.300 -0.007 0.000 1.136 385 R CA 1.751 57.849 56.100 -0.004 0.000 0.959 385 R CB -0.430 29.866 30.300 -0.007 0.000 0.856 385 R HN 0.427 nan 8.270 nan 0.000 0.437 386 E N 0.349 120.545 120.200 -0.006 0.000 2.160 386 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 386 E C 1.252 177.845 176.600 -0.011 0.000 0.991 386 E CA 1.479 57.874 56.400 -0.009 0.000 0.810 386 E CB 0.141 29.836 29.700 -0.008 0.000 0.742 386 E HN 0.196 nan 8.360 nan 0.000 0.466 387 S N -0.119 115.574 115.700 -0.011 0.000 2.486 387 S HA 0.075 4.545 4.470 -0.000 0.000 0.220 387 S C -0.070 174.523 174.600 -0.011 0.000 1.011 387 S CA 0.057 58.249 58.200 -0.014 0.000 0.921 387 S CB 0.211 63.403 63.200 -0.014 0.000 0.785 387 S HN 0.220 nan 8.310 nan 0.000 0.517 388 N N 1.814 120.509 118.700 -0.007 0.000 2.790 388 N HA 0.284 5.024 4.740 -0.000 0.000 0.256 388 N C -3.020 172.485 175.510 -0.010 0.000 1.409 388 N CA -1.222 51.825 53.050 -0.005 0.000 0.799 388 N CB 1.443 39.929 38.487 -0.001 0.000 1.170 388 N HN 0.195 nan 8.380 nan 0.000 0.507 389 P HA 0.132 nan 4.420 nan 0.000 0.269 389 P C -2.581 174.701 177.300 -0.030 0.000 1.215 389 P CA -0.806 62.285 63.100 -0.015 0.000 0.780 389 P CB 0.421 32.117 31.700 -0.005 0.000 0.898 390 P HA 0.118 nan 4.420 nan 0.000 0.272 390 P C 1.149 178.386 177.300 -0.105 0.000 1.240 390 P CA -0.258 62.796 63.100 -0.076 0.000 0.791 390 P CB 0.684 32.342 31.700 -0.072 0.000 0.978 391 R N 1.471 121.854 120.500 -0.195 0.000 2.113 391 R HA -0.138 4.202 4.340 -0.000 0.000 0.244 391 R C -0.494 175.677 176.300 -0.215 0.000 1.142 391 R CA 2.190 58.078 56.100 -0.353 0.000 0.953 391 R CB -2.591 27.340 30.300 -0.614 0.000 0.860 391 R HN 0.555 nan 8.270 nan 0.000 0.438 392 P HA -0.106 nan 4.420 nan 0.000 0.229 392 P C 0.279 177.602 177.300 0.039 0.000 1.150 392 P CA 1.369 64.449 63.100 -0.034 0.000 0.765 392 P CB -0.031 31.641 31.700 -0.047 0.000 0.783 393 K N -1.319 119.096 120.400 0.025 0.000 2.438 393 K HA 0.167 4.487 4.320 -0.000 0.000 0.206 393 K C 0.824 177.466 176.600 0.070 0.000 1.081 393 K CA -0.127 56.187 56.287 0.045 0.000 1.053 393 K CB 0.609 33.118 32.500 0.016 0.000 0.908 393 K HN 0.231 nan 8.250 nan 0.000 0.556 394 Q N 0.009 119.881 119.800 0.119 0.000 2.260 394 Q HA 0.280 4.620 4.340 -0.000 0.000 0.242 394 Q C 0.368 176.540 176.000 0.287 0.000 0.932 394 Q CA -0.496 55.422 55.803 0.193 0.000 0.891 394 Q CB 1.451 30.319 28.738 0.218 0.000 1.222 394 Q HN 0.187 nan 8.270 nan 0.000 0.453 395 G N 0.493 109.404 108.800 0.186 0.000 2.535 395 G HA2 0.641 4.601 3.960 -0.000 0.000 0.303 395 G HA3 0.641 4.601 3.960 -0.000 0.000 0.303 395 G C -0.912 174.062 174.900 0.123 0.000 1.237 395 G CA -0.277 44.836 45.100 0.021 0.000 0.986 395 G HN 0.566 nan 8.290 nan 0.000 0.494 396 F N -2.966 116.981 119.950 -0.006 0.000 2.978 396 F HA 0.762 5.289 4.527 -0.000 0.000 0.324 396 F C -0.807 175.003 175.800 0.017 0.000 1.157 396 F CA -1.553 56.421 58.000 -0.042 0.000 0.879 396 F CB 1.028 39.798 39.000 -0.384 0.000 1.364 396 F HN 0.518 nan 8.300 nan 0.000 0.465 397 S N 1.319 117.280 115.700 0.434 0.000 2.546 397 S HA 0.804 5.274 4.470 -0.000 0.000 0.274 397 S C -1.650 173.237 174.600 0.479 0.000 1.121 397 S CA -0.611 57.805 58.200 0.361 0.000 0.887 397 S CB 1.896 65.231 63.200 0.225 0.000 1.094 397 S HN 0.576 nan 8.310 nan 0.000 0.474 398 I N 2.794 123.619 120.570 0.425 0.000 2.389 398 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 398 I C -0.594 175.662 176.117 0.231 0.000 0.999 398 I CA -0.670 60.825 61.300 0.325 0.000 1.129 398 I CB 1.358 39.570 38.000 0.353 0.000 1.288 398 I HN 0.287 nan 8.210 nan 0.000 0.444 399 V N 6.729 126.730 119.914 0.146 0.000 2.370 399 V HA 0.344 4.464 4.120 -0.000 0.000 0.283 399 V C 0.446 176.557 176.094 0.029 0.000 1.023 399 V CA -0.727 61.620 62.300 0.079 0.000 0.857 399 V CB 1.922 33.718 31.823 -0.045 0.000 0.985 399 V HN 0.411 nan 8.190 nan 0.000 0.443 400 L N 5.295 126.541 121.223 0.037 0.000 2.407 400 L HA 0.318 4.658 4.340 -0.000 0.000 0.282 400 L C 1.342 178.197 176.870 -0.025 0.000 1.110 400 L CA 0.075 54.921 54.840 0.010 0.000 0.863 400 L CB -0.036 42.034 42.059 0.018 0.000 1.207 400 L HN 0.823 nan 8.230 nan 0.000 0.454 401 G N 2.550 111.326 108.800 -0.040 0.000 2.670 401 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.233 401 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.233 401 G C 0.889 175.759 174.900 -0.049 0.000 1.251 401 G CA -0.361 44.703 45.100 -0.059 0.000 0.849 401 G HN 0.690 nan 8.290 nan 0.000 0.588 402 N N 0.184 118.849 118.700 -0.058 0.000 2.120 402 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 402 N C 2.701 178.193 175.510 -0.031 0.000 1.024 402 N CA 1.607 54.632 53.050 -0.042 0.000 0.852 402 N CB -0.292 38.168 38.487 -0.045 0.000 1.003 402 N HN 0.591 nan 8.380 nan 0.000 0.424 403 S N 0.301 115.983 115.700 -0.031 0.000 2.500 403 S HA -0.049 4.421 4.470 -0.000 0.000 0.239 403 S C 0.861 175.448 174.600 -0.022 0.000 0.989 403 S CA 0.098 58.284 58.200 -0.024 0.000 0.951 403 S CB -0.302 62.885 63.200 -0.022 0.000 0.759 403 S HN 0.098 nan 8.310 nan 0.000 0.523 404 L N 2.853 124.062 121.223 -0.024 0.000 2.584 404 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 404 L C 1.323 178.180 176.870 -0.021 0.000 1.195 404 L CA 0.917 55.744 54.840 -0.022 0.000 0.920 404 L CB -0.070 41.977 42.059 -0.021 0.000 1.173 404 L HN 0.328 nan 8.230 nan 0.000 0.489 405 T N 2.789 117.330 114.554 -0.022 0.000 3.040 405 T HA 0.046 4.396 4.350 -0.000 0.000 0.252 405 T C 0.978 175.663 174.700 -0.025 0.000 1.064 405 T CA 0.095 62.181 62.100 -0.023 0.000 1.110 405 T CB 0.291 69.146 68.868 -0.023 0.000 0.921 405 T HN 0.517 nan 8.240 nan 0.000 0.480 406 V N 0.726 120.623 119.914 -0.028 0.000 3.503 406 V HA 0.399 4.519 4.120 -0.000 0.000 0.300 406 V C 0.655 176.732 176.094 -0.029 0.000 1.099 406 V CA -1.088 61.192 62.300 -0.032 0.000 1.117 406 V CB 0.547 32.348 31.823 -0.036 0.000 1.122 406 V HN 0.170 nan 8.190 nan 0.000 0.476 407 S N 0.684 116.365 115.700 -0.031 0.000 2.481 407 S HA 0.208 4.678 4.470 -0.000 0.000 0.282 407 S C 1.142 175.725 174.600 -0.028 0.000 1.243 407 S CA 0.011 58.194 58.200 -0.029 0.000 1.078 407 S CB -0.132 63.049 63.200 -0.031 0.000 0.916 407 S HN 0.791 nan 8.310 nan 0.000 0.495 408 R N 3.123 123.608 120.500 -0.025 0.000 2.115 408 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 408 R C 1.801 178.086 176.300 -0.024 0.000 1.111 408 R CA 1.832 57.920 56.100 -0.021 0.000 0.976 408 R CB -0.114 30.175 30.300 -0.018 0.000 0.870 408 R HN 0.656 nan 8.270 nan 0.000 0.445 409 E N 0.454 120.637 120.200 -0.027 0.000 2.051 409 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 409 E C 2.043 178.622 176.600 -0.035 0.000 0.991 409 E CA 0.977 57.360 56.400 -0.029 0.000 0.799 409 E CB -0.063 29.619 29.700 -0.029 0.000 0.748 409 E HN 0.165 nan 8.360 nan 0.000 0.449 410 Q N -0.001 119.777 119.800 -0.037 0.000 2.123 410 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 410 Q C 2.293 178.260 176.000 -0.054 0.000 0.966 410 Q CA 0.672 56.448 55.803 -0.045 0.000 0.845 410 Q CB -0.368 28.345 28.738 -0.042 0.000 0.907 410 Q HN 0.255 nan 8.270 nan 0.000 0.439 411 L N 0.657 121.851 121.223 -0.048 0.000 2.141 411 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 411 L C 2.012 178.843 176.870 -0.065 0.000 1.094 411 L CA 1.513 56.321 54.840 -0.053 0.000 0.763 411 L CB -0.571 41.467 42.059 -0.036 0.000 0.908 411 L HN -0.015 nan 8.230 nan 0.000 0.437 412 S N -0.218 115.454 115.700 -0.048 0.000 2.345 412 S HA -0.107 4.363 4.470 -0.000 0.000 0.220 412 S C 1.936 176.489 174.600 -0.080 0.000 1.031 412 S CA 1.748 59.924 58.200 -0.041 0.000 0.996 412 S CB -0.374 62.818 63.200 -0.013 0.000 0.882 412 S HN 0.486 nan 8.310 nan 0.000 0.445 413 I N 1.898 122.423 120.570 -0.075 0.000 2.163 413 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 413 I C 2.727 178.758 176.117 -0.143 0.000 1.085 413 I CA 1.140 62.385 61.300 -0.092 0.000 1.347 413 I CB -0.597 37.361 38.000 -0.070 0.000 1.044 413 I HN 0.259 nan 8.210 nan 0.000 0.408 414 A N 1.109 123.846 122.820 -0.139 0.000 1.892 414 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 414 A C 2.314 179.724 177.584 -0.290 0.000 1.188 414 A CA 1.777 53.710 52.037 -0.172 0.000 0.631 414 A CB -1.024 17.899 19.000 -0.128 0.000 0.822 414 A HN 0.405 nan 8.150 nan 0.000 0.447 415 L N -1.331 119.686 121.223 -0.343 0.000 2.046 415 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 415 L C 2.563 178.912 176.870 -0.870 0.000 1.077 415 L CA 1.177 55.606 54.840 -0.686 0.000 0.747 415 L CB -0.562 41.171 42.059 -0.544 0.000 0.896 415 L HN 0.475 nan 8.230 nan 0.000 0.432 416 L N -0.600 120.362 121.223 -0.436 0.000 1.989 416 L HA -0.216 4.123 4.340 -0.000 0.000 0.211 416 L C 2.610 179.287 176.870 -0.321 0.000 1.071 416 L CA 1.926 56.593 54.840 -0.288 0.000 0.749 416 L CB -0.632 41.354 42.059 -0.122 0.000 0.890 416 L HN 0.082 nan 8.230 nan 0.000 0.431 417 S N -1.211 114.324 115.700 -0.275 0.000 2.382 417 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 417 S C 1.752 176.145 174.600 -0.344 0.000 1.027 417 S CA 1.596 59.649 58.200 -0.245 0.000 0.991 417 S CB -0.471 62.621 63.200 -0.181 0.000 0.823 417 S HN 0.638 nan 8.310 nan 0.000 0.469 418 T N 1.967 116.249 114.554 -0.454 0.000 2.701 418 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 418 T C 1.400 175.587 174.700 -0.854 0.000 1.040 418 T CA 1.110 62.871 62.100 -0.566 0.000 1.147 418 T CB -0.443 68.136 68.868 -0.482 0.000 0.865 418 T HN 0.312 nan 8.240 nan 0.000 0.426 419 F N 1.492 120.987 119.950 -0.757 0.000 2.161 419 F HA 0.038 4.565 4.527 -0.000 0.000 0.300 419 F C 2.166 177.450 175.800 -0.859 0.000 1.089 419 F CA 0.008 57.445 58.000 -0.939 0.000 1.282 419 F CB -1.393 37.018 39.000 -0.982 0.000 1.010 419 F HN 0.106 nan 8.300 nan 0.000 0.485 420 L N -0.013 120.955 121.223 -0.426 0.000 2.127 420 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 420 L C 2.465 179.245 176.870 -0.149 0.000 1.089 420 L CA 1.526 56.252 54.840 -0.190 0.000 0.757 420 L CB -0.786 41.190 42.059 -0.138 0.000 0.899 420 L HN 0.312 nan 8.230 nan 0.000 0.434 421 Q N -1.104 118.515 119.800 -0.301 0.000 2.435 421 Q HA -0.112 4.228 4.340 -0.000 0.000 0.207 421 Q C 1.891 177.921 176.000 0.051 0.000 0.956 421 Q CA 1.089 56.803 55.803 -0.147 0.000 0.917 421 Q CB -0.327 28.311 28.738 -0.167 0.000 0.997 421 Q HN 0.481 nan 8.270 nan 0.000 0.497 422 F N 1.948 121.917 119.950 0.031 0.000 2.293 422 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 422 F C 1.525 177.362 175.800 0.061 0.000 1.089 422 F CA 0.168 58.197 58.000 0.048 0.000 1.377 422 F CB -0.166 38.763 39.000 -0.119 0.000 1.051 422 F HN 0.287 nan 8.300 nan 0.000 0.511 423 G N 0.149 109.116 108.800 0.278 0.000 2.901 423 G HA2 0.094 4.054 3.960 -0.000 0.000 0.654 423 G HA3 0.094 4.054 3.960 -0.000 0.000 0.654 423 G C 0.465 175.488 174.900 0.206 0.000 1.550 423 G CA -0.248 44.980 45.100 0.213 0.000 0.978 423 G HN 1.088 nan 8.290 nan 0.000 0.566 424 G N -1.609 107.287 108.800 0.160 0.000 2.407 424 G HA2 0.522 4.482 3.960 -0.000 0.000 0.210 424 G HA3 0.522 4.482 3.960 -0.000 0.000 0.210 424 G C 1.785 176.754 174.900 0.116 0.000 1.015 424 G CA 0.881 46.057 45.100 0.128 0.000 0.807 424 G HN 2.999 nan 8.290 nan 0.000 0.539 425 G N -0.336 108.532 108.800 0.113 0.000 2.184 425 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 425 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 425 G C 0.518 175.457 174.900 0.064 0.000 0.975 425 G CA 1.306 46.458 45.100 0.085 0.000 0.642 425 G HN 1.136 nan 8.290 nan 0.000 0.536 426 R N -0.249 120.281 120.500 0.050 0.000 2.438 426 R HA 0.511 4.851 4.340 -0.000 0.000 0.287 426 R C -0.325 175.790 176.300 -0.308 0.000 1.077 426 R CA -0.647 55.370 56.100 -0.137 0.000 1.034 426 R CB 0.200 30.373 30.300 -0.212 0.000 0.993 426 R HN 0.233 nan 8.270 nan 0.000 0.459 427 Y N 4.030 124.078 120.300 -0.420 0.000 2.320 427 Y HA 0.275 4.825 4.550 -0.000 0.000 0.334 427 Y C -1.368 174.222 175.900 -0.518 0.000 1.055 427 Y CA -0.198 57.718 58.100 -0.307 0.000 1.143 427 Y CB 0.735 39.124 38.460 -0.117 0.000 1.193 427 Y HN 0.504 nan 8.280 nan 0.000 0.477 428 Y N 4.210 124.383 120.300 -0.212 0.000 2.509 428 Y HA 0.580 5.130 4.550 -0.000 0.000 0.341 428 Y C -0.468 175.372 175.900 -0.100 0.000 1.038 428 Y CA -1.124 56.935 58.100 -0.070 0.000 1.089 428 Y CB 2.111 40.593 38.460 0.037 0.000 1.241 428 Y HN 0.470 nan 8.280 nan 0.000 0.468 429 K N 2.232 122.726 120.400 0.157 0.000 2.557 429 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 429 K C -1.964 174.711 176.600 0.125 0.000 0.933 429 K CA -0.605 55.742 56.287 0.099 0.000 0.820 429 K CB 1.401 33.926 32.500 0.042 0.000 1.330 429 K HN 0.583 nan 8.250 nan 0.000 0.432 430 I N 4.370 125.010 120.570 0.116 0.000 2.396 430 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 430 I C -0.406 175.813 176.117 0.169 0.000 1.056 430 I CA -0.103 61.270 61.300 0.122 0.000 1.365 430 I CB -0.024 38.013 38.000 0.061 0.000 1.407 430 I HN 0.538 nan 8.210 nan 0.000 0.509 431 F N 6.400 126.362 119.950 0.019 0.000 2.403 431 F HA 0.363 4.889 4.527 -0.000 0.000 0.355 431 F C 0.176 176.012 175.800 0.059 0.000 1.119 431 F CA -0.607 57.405 58.000 0.019 0.000 1.007 431 F CB 0.984 39.985 39.000 0.002 0.000 1.194 431 F HN 0.444 nan 8.300 nan 0.000 0.443 432 E N 4.836 124.797 120.200 -0.399 0.000 2.081 432 E HA 0.113 4.463 4.350 -0.000 0.000 0.281 432 E C -0.040 176.234 176.600 -0.543 0.000 0.986 432 E CA -0.222 55.950 56.400 -0.380 0.000 0.796 432 E CB 0.598 30.145 29.700 -0.255 0.000 1.085 432 E HN 0.796 nan 8.360 nan 0.000 0.398 433 H N 2.391 121.323 119.070 -0.229 0.000 2.525 433 H HA 0.166 4.722 4.556 -0.000 0.000 0.275 433 H C 0.057 175.358 175.328 -0.045 0.000 0.984 433 H CA 0.317 56.283 56.048 -0.138 0.000 1.264 433 H CB -0.127 29.709 29.762 0.124 0.000 1.432 433 H HN 0.552 nan 8.280 nan 0.000 0.549 434 N N 0.639 119.236 118.700 -0.173 0.000 2.710 434 N HA -0.317 4.423 4.740 -0.000 0.000 0.249 434 N C -0.706 174.908 175.510 0.174 0.000 1.059 434 N CA 0.473 53.517 53.050 -0.010 0.000 0.720 434 N CB -1.313 37.150 38.487 -0.039 0.000 0.983 434 N HN 0.576 nan 8.380 nan 0.000 0.544 435 N N -1.193 117.787 118.700 0.467 0.000 2.650 435 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 435 N C -1.150 174.453 175.510 0.155 0.000 1.155 435 N CA 1.522 54.757 53.050 0.309 0.000 0.747 435 N CB -0.286 38.330 38.487 0.215 0.000 1.132 435 N HN 0.518 nan 8.380 nan 0.000 0.564 436 K N -0.198 120.283 120.400 0.135 0.000 2.262 436 K HA 0.155 4.475 4.320 -0.000 0.000 0.282 436 K C 1.532 178.163 176.600 0.052 0.000 1.066 436 K CA 0.290 56.620 56.287 0.071 0.000 0.901 436 K CB 0.860 33.392 32.500 0.053 0.000 1.089 436 K HN 0.249 nan 8.250 nan 0.000 0.476 437 T N -0.053 114.512 114.554 0.019 0.000 2.897 437 T HA -0.209 4.141 4.350 -0.000 0.000 0.271 437 T C 1.406 176.107 174.700 0.003 0.000 1.084 437 T CA 1.540 63.631 62.100 -0.015 0.000 1.123 437 T CB -0.225 68.626 68.868 -0.027 0.000 0.865 437 T HN 0.730 nan 8.240 nan 0.000 0.496 438 E N 0.780 120.994 120.200 0.023 0.000 2.268 438 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 438 E C 2.097 178.745 176.600 0.080 0.000 0.995 438 E CA 0.725 57.145 56.400 0.033 0.000 0.836 438 E CB -0.445 29.272 29.700 0.028 0.000 0.763 438 E HN 0.499 nan 8.360 nan 0.000 0.491 439 L N 0.253 121.544 121.223 0.114 0.000 2.269 439 L HA 0.051 4.391 4.340 -0.000 0.000 0.200 439 L C 2.460 179.515 176.870 0.309 0.000 1.069 439 L CA 0.175 55.164 54.840 0.248 0.000 0.804 439 L CB -0.200 41.952 42.059 0.155 0.000 0.987 439 L HN 0.106 nan 8.230 nan 0.000 0.468 440 L N 0.127 121.430 121.223 0.132 0.000 2.043 440 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 440 L C 2.783 179.597 176.870 -0.092 0.000 1.075 440 L CA 1.814 56.624 54.840 -0.050 0.000 0.752 440 L CB -0.720 41.184 42.059 -0.258 0.000 0.891 440 L HN 0.395 nan 8.230 nan 0.000 0.432 441 S N -0.477 115.187 115.700 -0.060 0.000 2.500 441 S HA -0.104 4.366 4.470 -0.000 0.000 0.239 441 S C 1.755 176.319 174.600 -0.059 0.000 0.989 441 S CA 0.823 58.979 58.200 -0.073 0.000 0.951 441 S CB -0.488 62.681 63.200 -0.053 0.000 0.759 441 S HN 0.421 nan 8.310 nan 0.000 0.523 442 L N 0.283 121.503 121.223 -0.005 0.000 2.446 442 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 442 L C 2.220 179.038 176.870 -0.087 0.000 1.116 442 L CA 0.207 55.023 54.840 -0.041 0.000 0.844 442 L CB -0.408 41.701 42.059 0.082 0.000 0.970 442 L HN 0.284 nan 8.230 nan 0.000 0.457 443 I N -0.234 120.278 120.570 -0.096 0.000 2.151 443 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 443 I C 2.484 178.558 176.117 -0.073 0.000 1.080 443 I CA 1.300 62.519 61.300 -0.135 0.000 1.339 443 I CB -0.248 37.675 38.000 -0.128 0.000 1.039 443 I HN 0.376 nan 8.210 nan 0.000 0.409 444 Q N 0.211 119.960 119.800 -0.085 0.000 2.369 444 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 444 Q C 1.635 177.584 176.000 -0.085 0.000 0.963 444 Q CA 1.021 56.785 55.803 -0.065 0.000 0.894 444 Q CB -0.260 28.439 28.738 -0.064 0.000 0.965 444 Q HN 0.536 nan 8.270 nan 0.000 0.475 445 D N -0.408 119.906 120.400 -0.144 0.000 2.097 445 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 445 D C 1.745 177.892 176.300 -0.255 0.000 0.984 445 D CA 0.830 54.691 54.000 -0.231 0.000 0.826 445 D CB -0.274 40.319 40.800 -0.344 0.000 0.973 445 D HN 0.228 nan 8.370 nan 0.000 0.460 446 F N 1.171 121.010 119.950 -0.184 0.000 2.075 446 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 446 F C 2.551 178.253 175.800 -0.162 0.000 1.113 446 F CA 0.652 58.535 58.000 -0.196 0.000 1.218 446 F CB -0.270 38.571 39.000 -0.265 0.000 0.984 446 F HN -0.107 nan 8.300 nan 0.000 0.472 447 I N -0.223 120.376 120.570 0.049 0.000 2.264 447 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 447 I C 2.703 178.822 176.117 0.002 0.000 1.111 447 I CA 1.525 62.828 61.300 0.007 0.000 1.382 447 I CB -1.230 36.781 38.000 0.019 0.000 1.060 447 I HN 0.227 nan 8.210 nan 0.000 0.418 448 G N -0.099 108.686 108.800 -0.026 0.000 2.432 448 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 448 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 448 G C 1.618 176.490 174.900 -0.048 0.000 1.135 448 G CA 0.744 45.821 45.100 -0.038 0.000 0.767 448 G HN 0.391 nan 8.290 nan 0.000 0.550 449 S N -0.143 115.519 115.700 -0.064 0.000 2.603 449 S HA 0.330 4.800 4.470 -0.000 0.000 0.220 449 S C 1.834 176.413 174.600 -0.036 0.000 0.967 449 S CA 0.821 58.979 58.200 -0.069 0.000 0.920 449 S CB 0.101 63.233 63.200 -0.113 0.000 0.773 449 S HN 1.161 nan 8.310 nan 0.000 0.529 450 G N 1.293 110.080 108.800 -0.021 0.000 2.175 450 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 450 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 450 G C 0.194 175.044 174.900 -0.083 0.000 0.982 450 G CA 0.152 45.239 45.100 -0.022 0.000 0.641 450 G HN 0.498 nan 8.290 nan 0.000 0.527 451 S N -0.104 115.548 115.700 -0.079 0.000 2.603 451 S HA 0.594 5.064 4.470 -0.000 0.000 0.268 451 S C 0.702 175.063 174.600 -0.398 0.000 1.317 451 S CA 0.238 58.339 58.200 -0.164 0.000 1.012 451 S CB 1.671 64.888 63.200 0.028 0.000 0.926 451 S HN 1.364 nan 8.310 nan 0.000 0.539 452 G N 1.115 109.568 108.800 -0.577 0.000 2.422 452 G HA2 0.594 4.554 3.960 -0.000 0.000 0.317 452 G HA3 0.594 4.554 3.960 -0.000 0.000 0.317 452 G C -0.951 173.787 174.900 -0.269 0.000 1.210 452 G CA -0.606 43.972 45.100 -0.871 0.000 0.930 452 G HN 0.556 nan 8.290 nan 0.000 0.468 453 L N 2.441 123.535 121.223 -0.215 0.000 2.317 453 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 453 L C -0.248 176.747 176.870 0.209 0.000 1.024 453 L CA -0.834 54.008 54.840 0.003 0.000 0.810 453 L CB 2.225 44.235 42.059 -0.082 0.000 1.240 453 L HN 0.334 nan 8.230 nan 0.000 0.427 454 I N 4.350 125.069 120.570 0.248 0.000 2.359 454 I HA 0.331 4.501 4.170 -0.000 0.000 0.284 454 I C -0.385 175.873 176.117 0.235 0.000 1.018 454 I CA -0.168 61.294 61.300 0.270 0.000 1.173 454 I CB 1.280 39.416 38.000 0.226 0.000 1.326 454 I HN 0.429 nan 8.210 nan 0.000 0.462 455 I N 9.106 129.829 120.570 0.256 0.000 2.306 455 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 455 I C -1.227 174.996 176.117 0.177 0.000 1.036 455 I CA -1.618 59.850 61.300 0.280 0.000 1.221 455 I CB 1.288 39.539 38.000 0.418 0.000 1.385 455 I HN 0.370 nan 8.210 nan 0.000 0.472 456 P HA -0.098 nan 4.420 nan 0.000 0.223 456 P C -0.329 176.989 177.300 0.031 0.000 1.144 456 P CA 1.132 64.259 63.100 0.045 0.000 0.783 456 P CB 0.136 31.840 31.700 0.006 0.000 0.771 457 N N -1.628 117.112 118.700 0.066 0.000 2.396 457 N HA 0.203 4.943 4.740 -0.000 0.000 0.275 457 N C -0.670 174.963 175.510 0.205 0.000 1.218 457 N CA -0.758 52.336 53.050 0.073 0.000 0.812 457 N CB 1.356 39.851 38.487 0.012 0.000 1.592 457 N HN -0.141 nan 8.380 nan 0.000 0.480 458 Q N 0.195 120.015 119.800 0.032 0.000 2.396 458 Q HA 0.324 4.664 4.340 -0.000 0.000 0.221 458 Q C -0.834 175.196 176.000 0.050 0.000 1.025 458 Q CA -0.241 55.437 55.803 -0.208 0.000 0.946 458 Q CB 0.968 29.517 28.738 -0.316 0.000 1.224 458 Q HN 0.580 nan 8.270 nan 0.000 0.539 459 W N -0.448 120.871 121.300 0.031 0.000 2.570 459 W HA 0.434 5.094 4.660 -0.000 0.000 0.337 459 W C -0.337 176.191 176.519 0.015 0.000 1.067 459 W CA -1.104 56.225 57.345 -0.026 0.000 1.229 459 W CB 0.447 29.731 29.460 -0.294 0.000 1.355 459 W HN 0.273 nan 8.180 nan 0.000 0.555 460 E N 1.975 122.336 120.200 0.268 0.000 2.481 460 E HA -0.112 4.238 4.350 -0.000 0.000 0.263 460 E C 0.843 177.572 176.600 0.215 0.000 0.992 460 E CA 0.433 56.935 56.400 0.171 0.000 0.938 460 E CB 0.476 30.257 29.700 0.135 0.000 0.933 460 E HN 0.497 nan 8.360 nan 0.000 0.453 461 D N 1.652 122.133 120.400 0.134 0.000 2.228 461 D HA -0.190 4.450 4.640 -0.000 0.000 0.203 461 D C 1.131 177.509 176.300 0.130 0.000 0.988 461 D CA 1.454 55.535 54.000 0.135 0.000 0.864 461 D CB -0.138 40.707 40.800 0.076 0.000 0.928 461 D HN 0.540 nan 8.370 nan 0.000 0.469 462 D N -0.152 120.310 120.400 0.105 0.000 2.348 462 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 462 D C 1.396 177.738 176.300 0.070 0.000 0.970 462 D CA 0.802 54.847 54.000 0.075 0.000 0.889 462 D CB -0.001 40.833 40.800 0.058 0.000 0.912 462 D HN 0.002 nan 8.370 nan 0.000 0.524 463 K N -0.140 120.321 120.400 0.102 0.000 2.354 463 K HA 0.020 4.340 4.320 -0.000 0.000 0.194 463 K C 1.065 177.643 176.600 -0.035 0.000 1.045 463 K CA 0.385 56.689 56.287 0.028 0.000 1.026 463 K CB 0.061 32.575 32.500 0.023 0.000 0.866 463 K HN 0.103 nan 8.250 nan 0.000 0.530 464 D N 1.801 122.297 120.400 0.161 0.000 2.254 464 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 464 D C 1.633 177.952 176.300 0.032 0.000 0.998 464 D CA 1.892 56.030 54.000 0.231 0.000 0.885 464 D CB 0.194 41.200 40.800 0.343 0.000 0.915 464 D HN 0.186 nan 8.370 nan 0.000 0.460 465 S N -1.285 114.416 115.700 0.002 0.000 2.428 465 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 465 S C 2.076 176.630 174.600 -0.077 0.000 1.014 465 S CA 0.797 58.985 58.200 -0.019 0.000 0.957 465 S CB -0.334 62.865 63.200 -0.001 0.000 0.784 465 S HN 0.155 nan 8.310 nan 0.000 0.499 466 V N 1.414 121.245 119.914 -0.138 0.000 2.759 466 V HA 0.074 4.194 4.120 -0.000 0.000 0.256 466 V C 0.912 176.871 176.094 -0.224 0.000 1.080 466 V CA 0.588 62.788 62.300 -0.166 0.000 1.101 466 V CB -0.741 30.969 31.823 -0.189 0.000 0.698 466 V HN 0.431 nan 8.190 nan 0.000 0.477 467 V N 0.769 120.494 119.914 -0.315 0.000 2.394 467 V HA 0.642 4.762 4.120 -0.000 0.000 0.282 467 V C 0.785 176.790 176.094 -0.149 0.000 1.031 467 V CA -0.445 61.649 62.300 -0.342 0.000 0.881 467 V CB 1.065 32.433 31.823 -0.758 0.000 0.982 467 V HN 0.322 nan 8.190 nan 0.000 0.451 468 G N 4.363 113.103 108.800 -0.101 0.000 2.356 468 G HA2 0.208 4.168 3.960 -0.000 0.000 0.273 468 G HA3 0.208 4.168 3.960 -0.000 0.000 0.273 468 G C 1.041 175.941 174.900 -0.000 0.000 1.213 468 G CA -0.477 44.601 45.100 -0.036 0.000 0.955 468 G HN 0.826 nan 8.290 nan 0.000 0.454 469 K N 2.396 122.813 120.400 0.028 0.000 2.293 469 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 469 K C 1.018 177.620 176.600 0.003 0.000 1.045 469 K CA 0.500 56.814 56.287 0.044 0.000 0.933 469 K CB -0.383 32.145 32.500 0.047 0.000 0.736 469 K HN 0.528 nan 8.250 nan 0.000 0.463 470 Q N 2.480 122.284 119.800 0.006 0.000 2.262 470 Q HA -0.063 4.277 4.340 -0.000 0.000 0.298 470 Q C -0.572 175.425 176.000 -0.005 0.000 1.083 470 Q CA 0.921 56.729 55.803 0.009 0.000 0.962 470 Q CB -0.498 28.257 28.738 0.028 0.000 1.104 470 Q HN 0.432 nan 8.270 nan 0.000 0.376 471 N N 1.415 120.092 118.700 -0.038 0.000 2.714 471 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 471 N C -1.337 174.015 175.510 -0.265 0.000 1.117 471 N CA 0.353 53.376 53.050 -0.045 0.000 0.719 471 N CB -0.703 37.945 38.487 0.268 0.000 1.081 471 N HN 0.274 nan 8.380 nan 0.000 0.557 472 V N 1.939 121.607 119.914 -0.409 0.000 2.334 472 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 472 V C -0.329 175.523 176.094 -0.403 0.000 1.016 472 V CA -0.409 61.767 62.300 -0.205 0.000 0.832 472 V CB 0.409 32.259 31.823 0.044 0.000 0.999 472 V HN 0.082 nan 8.190 nan 0.000 0.439 473 Y N 4.128 124.495 120.300 0.112 0.000 2.387 473 Y HA 0.539 5.089 4.550 -0.000 0.000 0.336 473 Y C 0.059 175.939 175.900 -0.035 0.000 1.067 473 Y CA -0.962 57.150 58.100 0.020 0.000 1.114 473 Y CB 1.576 39.998 38.460 -0.064 0.000 1.208 473 Y HN 0.359 nan 8.280 nan 0.000 0.458 474 L N 5.224 126.479 121.223 0.053 0.000 2.264 474 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 474 L C -1.273 175.564 176.870 -0.054 0.000 1.044 474 L CA -0.913 53.914 54.840 -0.021 0.000 0.807 474 L CB 1.086 43.115 42.059 -0.049 0.000 1.192 474 L HN 0.650 nan 8.230 nan 0.000 0.425 475 L N 5.676 126.870 121.223 -0.049 0.000 2.255 475 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 475 L C -0.925 175.916 176.870 -0.047 0.000 1.046 475 L CA 0.471 55.273 54.840 -0.063 0.000 0.816 475 L CB 1.024 43.063 42.059 -0.033 0.000 1.197 475 L HN 0.723 nan 8.230 nan 0.000 0.427 476 D N 0.629 121.000 120.400 -0.048 0.000 2.725 476 D HA 0.273 4.913 4.640 -0.000 0.000 0.292 476 D C 0.573 176.857 176.300 -0.026 0.000 1.288 476 D CA 0.373 54.351 54.000 -0.036 0.000 0.784 476 D CB 1.481 42.256 40.800 -0.042 0.000 1.308 476 D HN 0.473 nan 8.370 nan 0.000 0.429 477 T N -1.703 112.840 114.554 -0.020 0.000 3.067 477 T HA 0.132 4.482 4.350 -0.000 0.000 0.261 477 T C 1.192 175.887 174.700 -0.009 0.000 1.110 477 T CA 0.482 62.575 62.100 -0.012 0.000 1.113 477 T CB -0.142 68.720 68.868 -0.009 0.000 0.917 477 T HN 0.288 nan 8.240 nan 0.000 0.499 478 S N 1.870 117.562 115.700 -0.013 0.000 2.569 478 S HA 0.090 4.560 4.470 -0.000 0.000 0.274 478 S C 1.720 176.319 174.600 -0.003 0.000 1.353 478 S CA 0.105 58.299 58.200 -0.009 0.000 1.023 478 S CB 0.730 63.921 63.200 -0.015 0.000 0.876 478 S HN 0.591 nan 8.310 nan 0.000 0.540 479 S N 1.633 117.335 115.700 0.003 0.000 2.461 479 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 479 S C 1.636 176.245 174.600 0.015 0.000 1.005 479 S CA 0.798 59.005 58.200 0.011 0.000 0.942 479 S CB -0.791 62.416 63.200 0.013 0.000 0.776 479 S HN 1.091 nan 8.310 nan 0.000 0.514 480 S N 1.096 116.801 115.700 0.009 0.000 2.671 480 S HA 0.589 5.059 4.470 -0.000 0.000 0.220 480 S C 0.541 175.146 174.600 0.009 0.000 0.951 480 S CA -0.209 57.999 58.200 0.013 0.000 0.932 480 S CB -0.461 62.744 63.200 0.008 0.000 0.777 480 S HN 0.717 nan 8.310 nan 0.000 0.508 481 A N 1.205 124.025 122.820 0.000 0.000 2.331 481 A HA 0.400 4.720 4.320 -0.000 0.000 0.283 481 A C 0.848 178.429 177.584 -0.004 0.000 1.142 481 A CA -0.538 51.490 52.037 -0.015 0.000 0.812 481 A CB 0.357 19.339 19.000 -0.031 0.000 1.074 481 A HN 0.372 nan 8.150 nan 0.000 0.497 482 D N 1.074 121.469 120.400 -0.009 0.000 2.183 482 D HA -0.013 4.627 4.640 -0.000 0.000 0.203 482 D C 0.069 176.266 176.300 -0.172 0.000 0.969 482 D CA 1.530 55.541 54.000 0.018 0.000 0.842 482 D CB 0.196 41.083 40.800 0.145 0.000 0.957 482 D HN 0.534 nan 8.370 nan 0.000 0.484 483 I N 1.475 121.880 120.570 -0.275 0.000 2.495 483 I HA 0.112 4.282 4.170 -0.000 0.000 0.277 483 I C -0.234 175.806 176.117 -0.128 0.000 1.045 483 I CA -0.451 60.652 61.300 -0.328 0.000 1.135 483 I CB 1.857 39.548 38.000 -0.515 0.000 1.241 483 I HN -0.267 nan 8.210 nan 0.000 0.469 484 Q N 5.926 125.694 119.800 -0.053 0.000 2.288 484 Q HA 0.475 4.815 4.340 -0.000 0.000 0.258 484 Q C -1.005 174.990 176.000 -0.009 0.000 0.957 484 Q CA -0.357 55.433 55.803 -0.021 0.000 0.919 484 Q CB 1.247 29.987 28.738 0.003 0.000 1.185 484 Q HN 0.593 nan 8.270 nan 0.000 0.408 485 L N 3.013 124.230 121.223 -0.009 0.000 2.379 485 L HA 0.160 4.500 4.340 -0.000 0.000 0.269 485 L C 1.159 178.035 176.870 0.010 0.000 1.084 485 L CA -0.354 54.488 54.840 0.003 0.000 0.802 485 L CB 1.110 43.167 42.059 -0.002 0.000 1.175 485 L HN 0.758 nan 8.230 nan 0.000 0.448 486 E N 0.977 121.189 120.200 0.020 0.000 2.047 486 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 486 E C 0.040 176.647 176.600 0.012 0.000 0.987 486 E CA 1.007 57.420 56.400 0.022 0.000 0.799 486 E CB 0.341 30.063 29.700 0.037 0.000 0.752 486 E HN 0.641 nan 8.360 nan 0.000 0.449 487 S N -2.561 113.143 115.700 0.006 0.000 2.579 487 S HA 0.671 5.141 4.470 -0.000 0.000 0.272 487 S C 0.532 175.126 174.600 -0.009 0.000 1.141 487 S CA -0.479 57.719 58.200 -0.003 0.000 0.843 487 S CB 1.298 64.495 63.200 -0.006 0.000 1.122 487 S HN 0.113 nan 8.310 nan 0.000 0.468 488 A N 0.774 123.586 122.820 -0.013 0.000 2.125 488 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 488 A C 1.324 178.895 177.584 -0.022 0.000 1.156 488 A CA 1.634 53.661 52.037 -0.017 0.000 0.671 488 A CB -0.743 18.247 19.000 -0.017 0.000 0.794 488 A HN 0.918 nan 8.150 nan 0.000 0.459 489 D N -0.681 119.703 120.400 -0.026 0.000 2.501 489 D HA 0.065 4.705 4.640 -0.000 0.000 0.226 489 D C 0.258 176.526 176.300 -0.054 0.000 1.198 489 D CA -0.351 53.627 54.000 -0.037 0.000 0.830 489 D CB -0.674 40.104 40.800 -0.036 0.000 1.014 489 D HN 0.512 nan 8.370 nan 0.000 0.496 490 E N 2.360 122.531 120.200 -0.047 0.000 2.502 490 E HA 0.026 4.376 4.350 -0.000 0.000 0.261 490 E C -1.901 174.628 176.600 -0.117 0.000 0.974 490 E CA -1.265 55.093 56.400 -0.070 0.000 0.936 490 E CB 0.600 30.292 29.700 -0.014 0.000 0.926 490 E HN 0.063 nan 8.360 nan 0.000 0.459 491 P HA -0.088 nan 4.420 nan 0.000 0.266 491 P C 0.852 178.071 177.300 -0.134 0.000 1.195 491 P CA 0.361 63.311 63.100 -0.250 0.000 0.768 491 P CB 0.636 32.067 31.700 -0.448 0.000 0.838 492 I N 2.173 122.698 120.570 -0.076 0.000 2.091 492 I HA -0.378 3.792 4.170 -0.000 0.000 0.240 492 I C 2.539 178.663 176.117 0.013 0.000 1.046 492 I CA 2.707 63.988 61.300 -0.032 0.000 1.306 492 I CB -1.003 36.971 38.000 -0.043 0.000 1.018 492 I HN 0.448 nan 8.210 nan 0.000 0.404 493 S N -0.337 115.385 115.700 0.036 0.000 2.420 493 S HA -0.259 4.211 4.470 -0.000 0.000 0.237 493 S C 1.780 176.485 174.600 0.175 0.000 1.023 493 S CA 1.446 59.700 58.200 0.089 0.000 0.991 493 S CB -1.018 62.245 63.200 0.105 0.000 0.792 493 S HN 0.569 nan 8.310 nan 0.000 0.488 494 H N 0.885 119.948 119.070 -0.012 0.000 2.363 494 H HA 0.159 4.715 4.556 -0.000 0.000 0.301 494 H C 2.156 177.486 175.328 0.003 0.000 1.074 494 H CA 1.306 57.352 56.048 -0.003 0.000 1.354 494 H CB -0.109 29.651 29.762 -0.004 0.000 1.397 494 H HN 0.381 nan 8.280 nan 0.000 0.516 495 I N 0.685 121.334 120.570 0.132 0.000 2.226 495 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 495 I C 2.396 178.549 176.117 0.060 0.000 1.100 495 I CA 0.787 62.127 61.300 0.067 0.000 1.374 495 I CB -0.214 37.802 38.000 0.026 0.000 1.057 495 I HN 0.066 nan 8.210 nan 0.000 0.413 496 V N 0.461 120.404 119.914 0.047 0.000 2.295 496 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 496 V C 2.495 178.642 176.094 0.087 0.000 1.049 496 V CA 2.008 64.329 62.300 0.035 0.000 1.024 496 V CB -0.741 31.074 31.823 -0.013 0.000 0.648 496 V HN 0.500 nan 8.190 nan 0.000 0.447 497 Q N -0.248 119.597 119.800 0.075 0.000 2.084 497 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 497 Q C 2.369 178.429 176.000 0.099 0.000 0.978 497 Q CA 1.821 57.669 55.803 0.075 0.000 0.844 497 Q CB -0.037 28.713 28.738 0.020 0.000 0.898 497 Q HN 0.575 nan 8.270 nan 0.000 0.426 498 K N -0.647 119.805 120.400 0.087 0.000 2.032 498 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 498 K C 1.986 178.673 176.600 0.144 0.000 1.048 498 K CA 1.679 58.023 56.287 0.095 0.000 0.927 498 K CB -0.084 32.456 32.500 0.066 0.000 0.712 498 K HN 0.061 nan 8.250 nan 0.000 0.441 499 V N 0.272 120.273 119.914 0.146 0.000 2.295 499 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 499 V C 2.175 178.476 176.094 0.345 0.000 1.049 499 V CA 1.567 63.989 62.300 0.203 0.000 1.024 499 V CB -0.318 31.636 31.823 0.218 0.000 0.648 499 V HN 0.125 nan 8.190 nan 0.000 0.447 500 V N -0.179 119.971 119.914 0.392 0.000 2.295 500 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 500 V C 2.289 178.603 176.094 0.366 0.000 1.049 500 V CA 2.051 64.660 62.300 0.516 0.000 1.024 500 V CB -0.479 31.614 31.823 0.450 0.000 0.648 500 V HN 0.452 nan 8.190 nan 0.000 0.447 501 L N -1.269 120.091 121.223 0.228 0.000 2.201 501 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 501 L C 2.313 179.270 176.870 0.144 0.000 1.105 501 L CA 1.550 56.479 54.840 0.149 0.000 0.775 501 L CB -0.560 41.553 42.059 0.089 0.000 0.913 501 L HN 0.421 nan 8.230 nan 0.000 0.440 502 F N 0.766 120.735 119.950 0.030 0.000 2.128 502 F HA -0.158 4.369 4.527 -0.000 0.000 0.295 502 F C 2.159 177.904 175.800 -0.092 0.000 1.100 502 F CA 1.382 59.356 58.000 -0.042 0.000 1.260 502 F CB -0.081 38.870 39.000 -0.082 0.000 1.009 502 F HN -0.152 nan 8.300 nan 0.000 0.476 503 L N 0.242 121.479 121.223 0.023 0.000 2.141 503 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 503 L C 2.571 179.382 176.870 -0.099 0.000 1.094 503 L CA 1.424 56.132 54.840 -0.220 0.000 0.763 503 L CB -0.706 41.073 42.059 -0.465 0.000 0.908 503 L HN 0.280 nan 8.230 nan 0.000 0.437 504 E N 0.265 120.525 120.200 0.100 0.000 2.072 504 E HA -0.257 4.093 4.350 -0.000 0.000 0.190 504 E C 1.567 178.160 176.600 -0.012 0.000 0.982 504 E CA 1.317 57.812 56.400 0.160 0.000 0.803 504 E CB 0.126 29.986 29.700 0.266 0.000 0.755 504 E HN 0.375 nan 8.360 nan 0.000 0.453 505 D N 0.551 120.897 120.400 -0.091 0.000 2.178 505 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 505 D C 0.730 176.892 176.300 -0.230 0.000 0.980 505 D CA 0.954 54.864 54.000 -0.149 0.000 0.842 505 D CB -0.218 40.479 40.800 -0.172 0.000 0.948 505 D HN 0.075 nan 8.370 nan 0.000 0.472 506 N N -0.987 117.511 118.700 -0.336 0.000 2.322 506 N HA 0.293 5.033 4.740 -0.000 0.000 0.216 506 N C 0.892 176.150 175.510 -0.420 0.000 1.144 506 N CA 0.550 53.387 53.050 -0.354 0.000 0.830 506 N CB 0.803 39.047 38.487 -0.404 0.000 1.034 506 N HN 0.195 nan 8.380 nan 0.000 0.484 507 G N -0.119 108.502 108.800 -0.299 0.000 2.189 507 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 507 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 507 G C 0.798 175.482 174.900 -0.360 0.000 0.975 507 G CA 0.390 45.304 45.100 -0.310 0.000 0.644 507 G HN 0.417 nan 8.290 nan 0.000 0.537 508 F N -0.616 119.156 119.950 -0.295 0.000 2.293 508 F HA 0.327 4.854 4.527 -0.000 0.000 0.300 508 F C 1.145 176.728 175.800 -0.363 0.000 1.086 508 F CA 0.799 58.576 58.000 -0.372 0.000 1.375 508 F CB -0.044 38.556 39.000 -0.667 0.000 1.045 508 F HN 0.114 nan 8.300 nan 0.000 0.516 509 F N -0.845 119.115 119.950 0.017 0.000 2.520 509 F HA 0.595 5.122 4.527 -0.000 0.000 0.322 509 F C -0.371 175.215 175.800 -0.356 0.000 1.103 509 F CA -2.114 55.753 58.000 -0.221 0.000 0.926 509 F CB 1.435 40.300 39.000 -0.225 0.000 1.154 509 F HN -0.569 nan 8.300 nan 0.000 0.453 510 V N 4.098 123.778 119.914 -0.391 0.000 2.623 510 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 510 V C -0.781 174.977 176.094 -0.561 0.000 1.054 510 V CA -0.872 61.243 62.300 -0.307 0.000 0.882 510 V CB 1.548 33.287 31.823 -0.140 0.000 1.002 510 V HN 0.529 nan 8.190 nan 0.000 0.424 511 F N 0.000 119.924 119.950 -0.043 0.000 2.286 511 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 511 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 511 F CB 0.000 38.931 39.000 -0.116 0.000 1.145 511 F HN 0.000 nan 8.300 nan 0.000 0.574