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 1f24_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNAAM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.608 177.584 0.039 0.000 1.274 5 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 5 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 6 P HA 0.430 nan 4.420 nan 0.000 0.277 6 P C -0.010 177.421 177.300 0.219 0.000 1.240 6 P CA -0.052 63.150 63.100 0.170 0.000 0.798 6 P CB 1.091 32.936 31.700 0.242 0.000 0.979 7 S N 1.175 116.993 115.700 0.196 0.000 2.549 7 S HA 0.276 4.744 4.470 -0.003 0.000 0.283 7 S C -0.300 174.432 174.600 0.220 0.000 1.320 7 S CA 0.107 58.407 58.200 0.166 0.000 1.058 7 S CB -0.555 62.711 63.200 0.110 0.000 0.882 7 S HN 0.433 nan 8.310 nan 0.000 0.498 8 F N 4.257 124.161 119.950 -0.078 0.000 2.551 8 F HA 0.537 5.063 4.527 -0.002 0.000 0.316 8 F C -2.567 173.151 175.800 -0.137 0.000 1.089 8 F CA -2.315 55.508 58.000 -0.296 0.000 0.915 8 F CB 1.381 40.099 39.000 -0.471 0.000 1.186 8 F HN 0.342 nan 8.300 nan 0.000 0.456 9 P HA 0.123 nan 4.420 nan 0.000 0.269 9 P C -0.938 175.892 177.300 -0.784 0.000 1.209 9 P CA 0.101 62.193 63.100 -1.680 0.000 0.776 9 P CB 0.267 31.406 31.700 -0.935 0.000 0.876 10 F N -0.297 119.245 119.950 -0.680 0.000 2.406 10 F HA 0.233 4.759 4.527 -0.003 0.000 0.327 10 F C 1.365 177.006 175.800 -0.264 0.000 1.153 10 F CA -0.308 57.504 58.000 -0.313 0.000 1.218 10 F CB -0.136 38.685 39.000 -0.298 0.000 1.215 10 F HN 0.121 nan 8.300 nan 0.000 0.570 11 S N 1.720 117.432 115.700 0.020 0.000 2.525 11 S HA 0.403 4.871 4.470 -0.003 0.000 0.278 11 S C 0.141 174.712 174.600 -0.048 0.000 1.234 11 S CA -0.878 57.301 58.200 -0.035 0.000 1.058 11 S CB 0.719 63.898 63.200 -0.035 0.000 0.983 11 S HN 0.380 nan 8.310 nan 0.000 0.495 12 R N 1.199 121.672 120.500 -0.045 0.000 2.697 12 R HA 0.041 4.379 4.340 -0.003 0.000 0.265 12 R C 1.374 177.633 176.300 -0.068 0.000 1.009 12 R CA 0.185 56.255 56.100 -0.051 0.000 1.099 12 R CB 0.099 30.366 30.300 -0.055 0.000 0.965 12 R HN 0.778 nan 8.270 nan 0.000 0.428 13 A N 1.550 124.327 122.820 -0.072 0.000 1.969 13 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 13 A C 0.752 178.295 177.584 -0.069 0.000 1.169 13 A CA 1.707 53.701 52.037 -0.071 0.000 0.635 13 A CB -0.098 18.863 19.000 -0.064 0.000 0.810 13 A HN 0.813 nan 8.150 nan 0.000 0.445 14 S N -5.157 110.489 115.700 -0.090 0.000 2.703 14 S HA 0.507 4.975 4.470 -0.003 0.000 0.273 14 S C 1.133 175.598 174.600 -0.225 0.000 1.178 14 S CA 0.196 58.328 58.200 -0.114 0.000 0.838 14 S CB 0.500 63.646 63.200 -0.090 0.000 1.178 14 S HN 0.970 nan 8.310 nan 0.000 0.494 15 G N 1.392 109.980 108.800 -0.353 0.000 2.631 15 G HA2 -0.115 3.844 3.960 -0.003 0.000 0.219 15 G HA3 -0.115 3.844 3.960 -0.003 0.000 0.219 15 G C -0.759 173.461 174.900 -1.133 0.000 1.214 15 G CA 1.751 46.294 45.100 -0.929 0.000 0.785 15 G HN 0.715 nan 8.290 nan 0.000 0.596 16 P HA 0.240 nan 4.420 nan 0.000 0.268 16 P C -0.045 177.241 177.300 -0.023 0.000 1.329 16 P CA 0.199 63.113 63.100 -0.310 0.000 0.899 16 P CB 0.571 32.257 31.700 -0.022 0.000 1.378 17 E N 0.938 121.081 120.200 -0.094 0.000 2.207 17 E HA 0.415 4.764 4.350 -0.003 0.000 0.270 17 E C -2.568 174.006 176.600 -0.043 0.000 0.927 17 E CA -2.646 53.717 56.400 -0.061 0.000 0.799 17 E CB 1.102 30.769 29.700 -0.055 0.000 1.172 17 E HN 0.033 nan 8.360 nan 0.000 0.404 18 P HA 0.092 nan 4.420 nan 0.000 0.272 18 P C -2.563 174.750 177.300 0.023 0.000 1.240 18 P CA -1.205 61.932 63.100 0.061 0.000 0.791 18 P CB -0.286 31.493 31.700 0.132 0.000 0.978 19 P HA -0.035 nan 4.420 nan 0.000 0.266 19 P C 0.380 177.567 177.300 -0.189 0.000 1.195 19 P CA 0.471 63.478 63.100 -0.154 0.000 0.768 19 P CB 0.186 31.697 31.700 -0.315 0.000 0.838 20 A N 3.152 125.857 122.820 -0.193 0.000 2.067 20 A HA -0.171 4.148 4.320 -0.003 0.000 0.219 20 A C 1.743 179.208 177.584 -0.198 0.000 1.158 20 A CA 1.397 53.343 52.037 -0.151 0.000 0.661 20 A CB -0.858 18.062 19.000 -0.135 0.000 0.801 20 A HN 0.506 nan 8.150 nan 0.000 0.452 21 E N -0.543 119.415 120.200 -0.402 0.000 2.153 21 E HA -0.115 4.233 4.350 -0.003 0.000 0.194 21 E C 1.356 177.866 176.600 -0.149 0.000 0.988 21 E CA 1.072 57.197 56.400 -0.459 0.000 0.811 21 E CB -0.400 28.626 29.700 -1.123 0.000 0.746 21 E HN 0.647 nan 8.360 nan 0.000 0.466 22 F N 0.723 120.683 119.950 0.018 0.000 2.134 22 F HA -0.072 4.453 4.527 -0.003 0.000 0.299 22 F C 2.313 178.139 175.800 0.043 0.000 1.097 22 F CA 0.899 58.952 58.000 0.088 0.000 1.264 22 F CB -1.152 37.922 39.000 0.122 0.000 1.001 22 F HN 0.039 nan 8.300 nan 0.000 0.479 23 A N 0.187 123.123 122.820 0.193 0.000 1.902 23 A HA -0.178 4.141 4.320 -0.003 0.000 0.217 23 A C 2.349 179.976 177.584 0.072 0.000 1.181 23 A CA 1.473 53.576 52.037 0.110 0.000 0.623 23 A CB -0.470 18.568 19.000 0.065 0.000 0.818 23 A HN 0.196 nan 8.150 nan 0.000 0.443 24 K N -0.147 120.278 120.400 0.042 0.000 2.057 24 K HA -0.014 4.305 4.320 -0.003 0.000 0.206 24 K C 1.919 178.546 176.600 0.045 0.000 1.050 24 K CA 1.090 57.389 56.287 0.019 0.000 0.935 24 K CB -0.599 31.888 32.500 -0.022 0.000 0.715 24 K HN 0.534 nan 8.250 nan 0.000 0.439 25 L N 0.620 121.893 121.223 0.083 0.000 2.056 25 L HA -0.117 4.222 4.340 -0.003 0.000 0.207 25 L C 2.691 179.620 176.870 0.098 0.000 1.078 25 L CA 1.081 55.987 54.840 0.110 0.000 0.749 25 L CB -0.373 41.802 42.059 0.193 0.000 0.901 25 L HN 0.158 nan 8.230 nan 0.000 0.433 26 R N -0.052 120.512 120.500 0.106 0.000 2.105 26 R HA -0.149 4.189 4.340 -0.003 0.000 0.239 26 R C 2.331 178.660 176.300 0.048 0.000 1.135 26 R CA 1.441 57.586 56.100 0.074 0.000 0.967 26 R CB -0.377 29.967 30.300 0.074 0.000 0.861 26 R HN 0.361 nan 8.270 nan 0.000 0.442 27 A N -0.026 122.820 122.820 0.043 0.000 2.016 27 A HA -0.086 4.233 4.320 -0.003 0.000 0.217 27 A C 1.949 179.546 177.584 0.023 0.000 1.162 27 A CA 1.677 53.730 52.037 0.027 0.000 0.662 27 A CB -0.050 18.963 19.000 0.022 0.000 0.812 27 A HN 0.480 nan 8.150 nan 0.000 0.450 28 T N -5.887 108.685 114.554 0.029 0.000 2.966 28 T HA 0.218 4.566 4.350 -0.003 0.000 0.254 28 T C 0.193 174.913 174.700 0.033 0.000 0.961 28 T CA 0.484 62.599 62.100 0.025 0.000 0.915 28 T CB 0.103 68.982 68.868 0.019 0.000 1.186 28 T HN 0.213 nan 8.240 nan 0.000 0.505 29 N N 1.609 120.338 118.700 0.048 0.000 2.725 29 N HA 0.305 5.043 4.740 -0.003 0.000 0.225 29 N C -2.582 172.977 175.510 0.082 0.000 1.465 29 N CA -1.418 51.670 53.050 0.063 0.000 0.830 29 N CB 1.473 40.001 38.487 0.068 0.000 1.460 29 N HN 0.003 nan 8.380 nan 0.000 0.538 30 P HA -0.020 nan 4.420 nan 0.000 0.222 30 P C -0.201 177.141 177.300 0.071 0.000 1.147 30 P CA 0.720 63.857 63.100 0.062 0.000 0.790 30 P CB 0.657 32.374 31.700 0.027 0.000 0.780 31 V N 0.574 120.536 119.914 0.081 0.000 2.409 31 V HA 0.404 4.523 4.120 -0.003 0.000 0.290 31 V C 0.103 176.362 176.094 0.274 0.000 1.017 31 V CA -0.388 61.986 62.300 0.123 0.000 0.841 31 V CB 1.382 33.205 31.823 -0.001 0.000 1.003 31 V HN 0.182 nan 8.190 nan 0.000 0.426 32 S N 3.768 119.675 115.700 0.346 0.000 2.607 32 S HA 0.668 5.137 4.470 -0.003 0.000 0.273 32 S C -1.208 173.451 174.600 0.098 0.000 1.148 32 S CA -1.012 57.361 58.200 0.288 0.000 0.833 32 S CB 2.172 65.465 63.200 0.155 0.000 1.130 32 S HN 0.540 nan 8.310 nan 0.000 0.470 33 Q N 0.677 120.349 119.800 -0.213 0.000 2.235 33 Q HA 0.636 4.975 4.340 -0.003 0.000 0.250 33 Q C -0.338 175.539 176.000 -0.205 0.000 0.909 33 Q CA -0.859 54.670 55.803 -0.457 0.000 0.910 33 Q CB 1.764 30.073 28.738 -0.715 0.000 1.223 33 Q HN 0.728 nan 8.270 nan 0.000 0.432 34 V N -0.962 118.826 119.914 -0.209 0.000 3.046 34 V HA 0.625 4.743 4.120 -0.003 0.000 0.316 34 V C -0.877 175.161 176.094 -0.093 0.000 1.104 34 V CA -1.125 61.120 62.300 -0.093 0.000 1.006 34 V CB 1.939 33.685 31.823 -0.129 0.000 1.058 34 V HN 0.675 nan 8.190 nan 0.000 0.440 35 K N 2.163 122.557 120.400 -0.009 0.000 2.185 35 K HA 0.669 4.988 4.320 -0.003 0.000 0.269 35 K C -0.875 175.744 176.600 0.032 0.000 0.987 35 K CA -0.719 55.556 56.287 -0.019 0.000 0.865 35 K CB 1.348 33.841 32.500 -0.011 0.000 1.090 35 K HN 0.812 nan 8.250 nan 0.000 0.450 36 L N 4.444 125.669 121.223 0.005 0.000 2.469 36 L HA 0.278 4.617 4.340 -0.003 0.000 0.253 36 L C 1.551 178.435 176.870 0.025 0.000 1.143 36 L CA -0.692 54.192 54.840 0.073 0.000 0.804 36 L CB 0.207 42.310 42.059 0.074 0.000 1.214 36 L HN 0.795 nan 8.230 nan 0.000 0.476 37 F N 0.146 120.101 119.950 0.008 0.000 2.250 37 F HA -0.198 4.327 4.527 -0.003 0.000 0.301 37 F C 1.582 177.384 175.800 0.003 0.000 1.077 37 F CA 1.012 59.013 58.000 0.002 0.000 1.348 37 F CB -0.538 38.461 39.000 -0.001 0.000 1.040 37 F HN 0.603 nan 8.300 nan 0.000 0.509 38 D N -0.735 118.978 120.400 -1.146 0.000 2.328 38 D HA 0.210 4.848 4.640 -0.003 0.000 0.221 38 D C 1.860 177.933 176.300 -0.379 0.000 1.072 38 D CA 0.472 53.938 54.000 -0.891 0.000 0.850 38 D CB -0.057 40.140 40.800 -1.004 0.000 0.922 38 D HN 0.501 nan 8.370 nan 0.000 0.516 39 G N 0.291 108.939 108.800 -0.254 0.000 2.199 39 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.254 39 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.254 39 G C 0.480 175.301 174.900 -0.131 0.000 0.982 39 G CA 0.443 45.455 45.100 -0.147 0.000 0.632 39 G HN 0.838 nan 8.290 nan 0.000 0.529 40 S N -0.060 115.547 115.700 -0.156 0.000 2.614 40 S HA 0.758 5.226 4.470 -0.003 0.000 0.265 40 S C 0.405 174.936 174.600 -0.115 0.000 1.303 40 S CA -0.451 57.677 58.200 -0.120 0.000 1.000 40 S CB 1.573 64.709 63.200 -0.106 0.000 0.935 40 S HN 0.722 nan 8.310 nan 0.000 0.551 41 L N 0.906 122.051 121.223 -0.131 0.000 2.332 41 L HA 0.866 5.204 4.340 -0.003 0.000 0.269 41 L C 0.172 176.920 176.870 -0.203 0.000 1.016 41 L CA -0.935 53.794 54.840 -0.185 0.000 0.809 41 L CB 1.674 43.579 42.059 -0.256 0.000 1.280 41 L HN 0.966 nan 8.230 nan 0.000 0.447 42 A N 0.232 122.893 122.820 -0.266 0.000 2.572 42 A HA 0.636 4.955 4.320 -0.003 0.000 0.295 42 A C -2.225 175.162 177.584 -0.328 0.000 1.072 42 A CA -0.532 51.360 52.037 -0.242 0.000 0.691 42 A CB 0.828 19.728 19.000 -0.166 0.000 1.291 42 A HN 0.628 nan 8.150 nan 0.000 0.404 43 W N 0.742 121.971 121.300 -0.119 0.000 2.316 43 W HA 0.532 5.191 4.660 -0.003 0.000 0.311 43 W C -0.102 176.316 176.519 -0.169 0.000 1.217 43 W CA 0.035 57.314 57.345 -0.110 0.000 1.199 43 W CB 1.332 30.748 29.460 -0.073 0.000 1.202 43 W HN 0.522 nan 8.180 nan 0.000 0.528 44 L N 5.261 126.522 121.223 0.063 0.000 2.287 44 L HA 0.607 4.946 4.340 -0.003 0.000 0.287 44 L C -0.835 176.059 176.870 0.040 0.000 1.022 44 L CA -0.631 54.163 54.840 -0.076 0.000 0.814 44 L CB 0.915 42.852 42.059 -0.205 0.000 1.217 44 L HN 0.173 nan 8.230 nan 0.000 0.420 45 V N 4.470 124.378 119.914 -0.010 0.000 2.435 45 V HA 0.480 4.598 4.120 -0.003 0.000 0.290 45 V C 0.808 176.875 176.094 -0.046 0.000 1.030 45 V CA 0.291 62.589 62.300 -0.004 0.000 0.881 45 V CB 1.413 33.232 31.823 -0.007 0.000 0.983 45 V HN 0.931 nan 8.190 nan 0.000 0.445 46 T N 0.266 114.807 114.554 -0.023 0.000 2.969 46 T HA 0.275 4.624 4.350 -0.003 0.000 0.258 46 T C 0.528 175.207 174.700 -0.035 0.000 0.962 46 T CA -0.289 61.780 62.100 -0.052 0.000 0.903 46 T CB 0.356 69.258 68.868 0.057 0.000 1.177 46 T HN 0.336 nan 8.240 nan 0.000 0.511 47 K N 1.814 122.207 120.400 -0.011 0.000 2.143 47 K HA 0.262 4.580 4.320 -0.003 0.000 0.272 47 K C 0.873 177.482 176.600 0.016 0.000 1.001 47 K CA -0.587 55.709 56.287 0.014 0.000 0.915 47 K CB 0.978 33.484 32.500 0.010 0.000 1.047 47 K HN 0.151 nan 8.250 nan 0.000 0.458 48 H N 4.365 123.407 119.070 -0.046 0.000 2.319 48 H HA -0.199 4.356 4.556 -0.003 0.000 0.297 48 H C 1.458 176.728 175.328 -0.097 0.000 1.097 48 H CA 2.626 58.635 56.048 -0.065 0.000 1.285 48 H CB 0.525 30.250 29.762 -0.062 0.000 1.368 48 H HN 0.602 nan 8.280 nan 0.000 0.495 49 K N -0.109 120.350 120.400 0.097 0.000 2.097 49 K HA -0.119 4.200 4.320 -0.003 0.000 0.206 49 K C 1.583 178.183 176.600 -0.000 0.000 1.049 49 K CA 1.795 58.108 56.287 0.043 0.000 0.933 49 K CB 0.007 32.525 32.500 0.030 0.000 0.717 49 K HN 0.172 nan 8.250 nan 0.000 0.442 50 D N 1.115 121.507 120.400 -0.013 0.000 2.194 50 D HA -0.061 4.578 4.640 -0.003 0.000 0.204 50 D C 2.129 178.446 176.300 0.028 0.000 0.964 50 D CA 0.782 54.789 54.000 0.012 0.000 0.846 50 D CB -0.042 40.742 40.800 -0.027 0.000 0.962 50 D HN 0.069 nan 8.370 nan 0.000 0.490 51 V N 0.808 120.679 119.914 -0.071 0.000 2.343 51 V HA -0.254 3.864 4.120 -0.003 0.000 0.247 51 V C 2.660 178.678 176.094 -0.127 0.000 1.051 51 V CA 1.202 63.434 62.300 -0.113 0.000 1.036 51 V CB -0.535 31.174 31.823 -0.191 0.000 0.654 51 V HN 0.280 nan 8.190 nan 0.000 0.451 52 C N -0.516 118.634 119.300 -0.250 0.000 2.429 52 C HA -0.164 4.295 4.460 -0.003 0.000 0.277 52 C C 2.549 177.574 174.990 0.058 0.000 1.262 52 C CA 1.096 59.953 59.018 -0.269 0.000 1.733 52 C CB -1.213 26.199 27.740 -0.547 0.000 2.010 52 C HN 0.658 nan 8.230 nan 0.000 0.483 53 F N 1.690 121.614 119.950 -0.044 0.000 2.095 53 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 53 F C 2.259 178.066 175.800 0.011 0.000 1.104 53 F CA 1.898 59.898 58.000 0.001 0.000 1.232 53 F CB -0.523 38.460 39.000 -0.028 0.000 0.987 53 F HN 0.026 nan 8.300 nan 0.000 0.475 54 V N 0.656 120.600 119.914 0.051 0.000 2.343 54 V HA -0.323 3.795 4.120 -0.003 0.000 0.247 54 V C 2.758 178.799 176.094 -0.087 0.000 1.051 54 V CA 1.828 64.098 62.300 -0.050 0.000 1.036 54 V CB -1.593 30.246 31.823 0.027 0.000 0.654 54 V HN 0.510 nan 8.190 nan 0.000 0.451 55 A N 0.386 123.204 122.820 -0.004 0.000 2.024 55 A HA -0.215 4.104 4.320 -0.003 0.000 0.220 55 A C 2.325 179.935 177.584 0.043 0.000 1.164 55 A CA 2.527 54.602 52.037 0.062 0.000 0.643 55 A CB -0.624 18.503 19.000 0.211 0.000 0.806 55 A HN 0.670 nan 8.150 nan 0.000 0.451 56 T N -4.299 110.247 114.554 -0.014 0.000 2.985 56 T HA 0.251 4.599 4.350 -0.003 0.000 0.254 56 T C 0.869 175.469 174.700 -0.166 0.000 1.021 56 T CA 0.589 62.662 62.100 -0.046 0.000 0.957 56 T CB -0.314 68.571 68.868 0.027 0.000 1.047 56 T HN 0.270 nan 8.240 nan 0.000 0.511 57 S N 1.425 116.915 115.700 -0.350 0.000 2.533 57 S HA 0.098 4.567 4.470 -0.003 0.000 0.282 57 S C 1.001 175.488 174.600 -0.189 0.000 1.304 57 S CA -0.404 57.547 58.200 -0.414 0.000 1.063 57 S CB 0.560 63.324 63.200 -0.726 0.000 0.881 57 S HN 0.475 nan 8.310 nan 0.000 0.493 58 E N 3.309 123.437 120.200 -0.120 0.000 2.427 58 E HA -0.028 4.320 4.350 -0.003 0.000 0.196 58 E C 1.258 177.838 176.600 -0.035 0.000 1.028 58 E CA 0.470 56.838 56.400 -0.053 0.000 0.864 58 E CB 0.111 29.794 29.700 -0.028 0.000 0.813 58 E HN 0.666 nan 8.360 nan 0.000 0.514 59 K N 0.439 120.812 120.400 -0.045 0.000 2.486 59 K HA 0.070 4.388 4.320 -0.003 0.000 0.194 59 K C 0.396 176.989 176.600 -0.011 0.000 1.033 59 K CA 0.415 56.693 56.287 -0.015 0.000 1.004 59 K CB 0.235 32.737 32.500 0.004 0.000 0.798 59 K HN 0.063 nan 8.250 nan 0.000 0.495 60 L N -0.095 121.109 121.223 -0.032 0.000 2.342 60 L HA 0.352 4.690 4.340 -0.003 0.000 0.271 60 L C -0.255 176.621 176.870 0.010 0.000 1.008 60 L CA -0.857 53.975 54.840 -0.012 0.000 0.818 60 L CB 1.962 43.995 42.059 -0.044 0.000 1.296 60 L HN -0.186 nan 8.230 nan 0.000 0.427 61 S N 0.385 116.111 115.700 0.045 0.000 2.526 61 S HA 0.401 4.870 4.470 -0.003 0.000 0.293 61 S C 0.159 174.832 174.600 0.120 0.000 1.092 61 S CA -0.690 57.551 58.200 0.069 0.000 0.980 61 S CB 1.788 65.035 63.200 0.078 0.000 1.048 61 S HN 0.678 nan 8.310 nan 0.000 0.483 62 K N 1.980 122.424 120.400 0.073 0.000 2.374 62 K HA 0.201 4.519 4.320 -0.003 0.000 0.196 62 K C -0.194 176.388 176.600 -0.030 0.000 1.023 62 K CA 0.108 56.442 56.287 0.080 0.000 1.103 62 K CB 0.397 32.820 32.500 -0.128 0.000 0.848 62 K HN 0.438 nan 8.250 nan 0.000 0.528 63 V N 2.424 122.329 119.914 -0.016 0.000 2.479 63 V HA 0.018 4.137 4.120 -0.003 0.000 0.281 63 V C 1.170 177.114 176.094 -0.251 0.000 1.031 63 V CA 0.385 62.623 62.300 -0.102 0.000 1.038 63 V CB 0.670 32.481 31.823 -0.020 0.000 0.981 63 V HN 0.242 nan 8.190 nan 0.000 0.478 64 R N 2.157 122.385 120.500 -0.453 0.000 2.310 64 R HA -0.012 4.327 4.340 -0.003 0.000 0.202 64 R C 1.738 177.887 176.300 -0.251 0.000 0.933 64 R CA 0.808 56.481 56.100 -0.711 0.000 1.054 64 R CB -0.059 29.767 30.300 -0.790 0.000 0.985 64 R HN 0.909 nan 8.270 nan 0.000 0.489 65 T N -2.028 112.450 114.554 -0.128 0.000 3.129 65 T HA 0.138 4.486 4.350 -0.003 0.000 0.251 65 T C 0.788 175.493 174.700 0.008 0.000 1.117 65 T CA -0.157 61.919 62.100 -0.040 0.000 1.034 65 T CB 0.101 68.952 68.868 -0.028 0.000 0.968 65 T HN -0.003 nan 8.240 nan 0.000 0.526 66 R N 1.924 122.442 120.500 0.030 0.000 2.438 66 R HA 0.317 4.655 4.340 -0.003 0.000 0.287 66 R C 0.279 176.646 176.300 0.111 0.000 1.077 66 R CA -0.347 55.800 56.100 0.077 0.000 1.034 66 R CB 0.655 31.018 30.300 0.105 0.000 0.993 66 R HN 0.427 nan 8.270 nan 0.000 0.459 67 Q N 0.418 120.268 119.800 0.084 0.000 2.394 67 Q HA 0.187 4.525 4.340 -0.003 0.000 0.248 67 Q C 0.700 176.760 176.000 0.101 0.000 0.992 67 Q CA 1.074 56.930 55.803 0.088 0.000 0.888 67 Q CB 0.862 29.634 28.738 0.057 0.000 1.257 67 Q HN 0.853 nan 8.270 nan 0.000 0.462 68 G N 2.482 111.339 108.800 0.096 0.000 2.175 68 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.244 68 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.244 68 G C -0.223 174.726 174.900 0.081 0.000 0.982 68 G CA -0.062 45.081 45.100 0.072 0.000 0.641 68 G HN 0.626 nan 8.290 nan 0.000 0.527 69 F N 3.749 123.716 119.950 0.029 0.000 2.578 69 F HA 0.453 4.979 4.527 -0.002 0.000 0.376 69 F C -1.216 174.610 175.800 0.043 0.000 1.085 69 F CA -1.171 56.848 58.000 0.032 0.000 1.260 69 F CB 0.862 39.879 39.000 0.028 0.000 1.095 69 F HN -0.009 nan 8.300 nan 0.000 0.573 70 P HA 0.052 nan 4.420 nan 0.000 0.247 70 P C -1.061 176.219 177.300 -0.033 0.000 1.756 70 P CA -0.118 62.839 63.100 -0.240 0.000 1.117 70 P CB 0.236 31.752 31.700 -0.307 0.000 1.869 71 E N 2.157 122.489 120.200 0.221 0.000 2.344 71 E HA 0.123 4.472 4.350 -0.003 0.000 0.270 71 E C 1.050 177.833 176.600 0.304 0.000 1.021 71 E CA -0.241 56.340 56.400 0.302 0.000 0.887 71 E CB 1.400 31.301 29.700 0.335 0.000 0.997 71 E HN 0.446 nan 8.360 nan 0.000 0.429 72 L N 1.026 122.356 121.223 0.178 0.000 2.616 72 L HA 0.062 4.400 4.340 -0.003 0.000 0.229 72 L C 0.667 177.460 176.870 -0.127 0.000 1.110 72 L CA 0.136 55.059 54.840 0.138 0.000 0.884 72 L CB 0.174 42.271 42.059 0.064 0.000 1.115 72 L HN 0.382 nan 8.230 nan 0.000 0.481 73 S N -2.488 112.938 115.700 -0.456 0.000 2.579 73 S HA 0.591 5.060 4.470 -0.003 0.000 0.272 73 S C 0.537 174.446 174.600 -1.151 0.000 1.141 73 S CA -0.213 57.399 58.200 -0.979 0.000 0.843 73 S CB 1.986 64.926 63.200 -0.433 0.000 1.122 73 S HN -0.038 nan 8.310 nan 0.000 0.468 74 A N 1.911 124.041 122.820 -1.151 0.000 1.940 74 A HA -0.066 4.252 4.320 -0.003 0.000 0.219 74 A C 2.289 179.792 177.584 -0.135 0.000 1.176 74 A CA 2.424 54.247 52.037 -0.356 0.000 0.631 74 A CB -1.621 17.308 19.000 -0.119 0.000 0.814 74 A HN 1.581 nan 8.150 nan 0.000 0.446 75 S N -0.482 115.121 115.700 -0.160 0.000 2.402 75 S HA 0.018 4.486 4.470 -0.003 0.000 0.229 75 S C 2.020 176.596 174.600 -0.039 0.000 1.021 75 S CA 1.193 59.350 58.200 -0.072 0.000 0.974 75 S CB -1.153 62.006 63.200 -0.068 0.000 0.800 75 S HN 0.699 nan 8.310 nan 0.000 0.484 76 G N 2.147 110.916 108.800 -0.052 0.000 2.440 76 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.218 76 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.218 76 G C 1.538 176.469 174.900 0.052 0.000 1.154 76 G CA 0.786 45.892 45.100 0.011 0.000 0.767 76 G HN 0.525 nan 8.290 nan 0.000 0.552 77 K N -0.125 120.326 120.400 0.085 0.000 2.097 77 K HA -0.103 4.215 4.320 -0.003 0.000 0.206 77 K C 2.701 179.336 176.600 0.058 0.000 1.049 77 K CA 1.282 57.633 56.287 0.107 0.000 0.933 77 K CB -0.146 32.454 32.500 0.167 0.000 0.717 77 K HN 0.318 nan 8.250 nan 0.000 0.442 78 Q N 0.300 120.124 119.800 0.041 0.000 2.014 78 Q HA -0.173 4.166 4.340 -0.003 0.000 0.207 78 Q C 2.073 178.080 176.000 0.012 0.000 0.993 78 Q CA 2.242 58.059 55.803 0.023 0.000 0.850 78 Q CB -0.268 28.478 28.738 0.014 0.000 0.916 78 Q HN 0.373 nan 8.270 nan 0.000 0.417 79 A N 0.318 123.143 122.820 0.008 0.000 2.019 79 A HA -0.089 4.230 4.320 -0.003 0.000 0.219 79 A C 2.158 179.734 177.584 -0.015 0.000 1.164 79 A CA 1.472 53.510 52.037 0.001 0.000 0.644 79 A CB -0.820 18.183 19.000 0.005 0.000 0.805 79 A HN 0.421 nan 8.150 nan 0.000 0.449 80 A N -0.679 122.129 122.820 -0.020 0.000 2.178 80 A HA -0.069 4.250 4.320 -0.003 0.000 0.218 80 A C 1.904 179.463 177.584 -0.042 0.000 1.157 80 A CA 1.394 53.397 52.037 -0.057 0.000 0.689 80 A CB -0.209 18.755 19.000 -0.060 0.000 0.787 80 A HN 0.331 nan 8.150 nan 0.000 0.465 81 K N 0.014 120.404 120.400 -0.018 0.000 2.365 81 K HA 0.228 4.547 4.320 -0.003 0.000 0.197 81 K C 1.028 177.620 176.600 -0.013 0.000 1.042 81 K CA 0.728 57.008 56.287 -0.012 0.000 0.987 81 K CB -0.569 31.930 32.500 -0.001 0.000 0.779 81 K HN 0.454 nan 8.250 nan 0.000 0.484 82 A N 1.998 124.809 122.820 -0.014 0.000 2.366 82 A HA 0.078 4.397 4.320 -0.003 0.000 0.249 82 A C 0.194 177.772 177.584 -0.010 0.000 1.084 82 A CA -0.294 51.737 52.037 -0.011 0.000 0.794 82 A CB 0.148 19.143 19.000 -0.009 0.000 1.034 82 A HN 0.162 nan 8.150 nan 0.000 0.491 83 K N 1.697 122.095 120.400 -0.002 0.000 2.447 83 K HA 0.156 4.474 4.320 -0.003 0.000 0.281 83 K C -2.103 174.501 176.600 0.008 0.000 1.031 83 K CA -0.947 55.343 56.287 0.005 0.000 1.019 83 K CB 0.218 32.726 32.500 0.013 0.000 0.918 83 K HN 0.520 nan 8.250 nan 0.000 0.476 84 P HA 0.056 nan 4.420 nan 0.000 0.278 84 P C -0.520 176.803 177.300 0.039 0.000 1.238 84 P CA -0.414 62.691 63.100 0.009 0.000 0.794 84 P CB 1.209 32.912 31.700 0.005 0.000 0.955 85 T N -1.246 113.320 114.554 0.020 0.000 2.880 85 T HA 0.316 4.665 4.350 -0.003 0.000 0.279 85 T C 1.253 175.994 174.700 0.069 0.000 0.990 85 T CA -0.557 61.563 62.100 0.034 0.000 0.938 85 T CB 0.052 68.888 68.868 -0.054 0.000 1.206 85 T HN 0.339 nan 8.240 nan 0.000 0.573 86 F N -0.397 119.624 119.950 0.117 0.000 2.365 86 F HA 0.104 4.630 4.527 -0.003 0.000 0.300 86 F C 2.232 178.221 175.800 0.314 0.000 1.090 86 F CA 0.465 58.583 58.000 0.196 0.000 1.408 86 F CB -1.400 37.663 39.000 0.104 0.000 1.060 86 F HN 0.296 nan 8.300 nan 0.000 0.534 87 V N 1.467 121.319 119.914 -0.103 0.000 2.453 87 V HA -0.266 3.852 4.120 -0.003 0.000 0.252 87 V C 1.104 177.264 176.094 0.110 0.000 1.068 87 V CA 2.671 64.996 62.300 0.043 0.000 1.070 87 V CB -0.558 31.173 31.823 -0.152 0.000 0.664 87 V HN 0.437 nan 8.190 nan 0.000 0.461 88 D N -0.658 119.784 120.400 0.070 0.000 2.424 88 D HA 0.278 4.917 4.640 -0.003 0.000 0.220 88 D C 0.379 176.720 176.300 0.068 0.000 1.150 88 D CA 0.107 54.108 54.000 0.002 0.000 0.831 88 D CB 0.353 41.104 40.800 -0.083 0.000 0.981 88 D HN 0.435 nan 8.370 nan 0.000 0.500 89 M N 0.436 120.168 119.600 0.220 0.000 2.478 89 M HA 0.236 4.715 4.480 -0.003 0.000 0.327 89 M C -0.126 176.319 176.300 0.242 0.000 1.187 89 M CA -0.577 54.856 55.300 0.221 0.000 1.022 89 M CB 1.646 34.424 32.600 0.297 0.000 1.629 89 M HN -0.306 nan 8.290 nan 0.000 0.461 90 D N 1.512 122.013 120.400 0.168 0.000 2.385 90 D HA 0.490 5.129 4.640 -0.003 0.000 0.254 90 D C -2.413 173.975 176.300 0.147 0.000 1.053 90 D CA -1.362 52.723 54.000 0.142 0.000 0.992 90 D CB 0.596 41.449 40.800 0.089 0.000 1.145 90 D HN 0.176 nan 8.370 nan 0.000 0.523 91 P HA 0.121 nan 4.420 nan 0.000 0.269 91 P C -1.787 175.555 177.300 0.070 0.000 1.215 91 P CA -0.791 62.369 63.100 0.100 0.000 0.780 91 P CB 0.076 31.817 31.700 0.068 0.000 0.898 92 P HA 0.052 nan 4.420 nan 0.000 0.255 92 P C 0.660 178.011 177.300 0.086 0.000 1.248 92 P CA 0.671 63.807 63.100 0.059 0.000 0.807 92 P CB 0.381 32.097 31.700 0.027 0.000 1.150 93 E N -0.652 119.606 120.200 0.096 0.000 2.110 93 E HA -0.200 4.149 4.350 -0.003 0.000 0.193 93 E C 2.113 178.821 176.600 0.180 0.000 0.988 93 E CA 0.880 57.355 56.400 0.123 0.000 0.804 93 E CB -0.940 28.825 29.700 0.109 0.000 0.745 93 E HN 0.495 nan 8.360 nan 0.000 0.458 94 H N 0.010 119.127 119.070 0.079 0.000 2.251 94 H HA -0.150 4.405 4.556 -0.002 0.000 0.294 94 H C 1.616 176.928 175.328 -0.027 0.000 1.078 94 H CA 1.703 57.784 56.048 0.054 0.000 1.246 94 H CB 0.083 29.826 29.762 -0.032 0.000 1.358 94 H HN 0.118 nan 8.280 nan 0.000 0.488 95 M N 0.035 119.497 119.600 -0.229 0.000 2.419 95 M HA -0.092 4.386 4.480 -0.003 0.000 0.264 95 M C 2.183 178.362 176.300 -0.203 0.000 1.082 95 M CA 1.079 56.164 55.300 -0.358 0.000 1.119 95 M CB -1.263 31.216 32.600 -0.202 0.000 1.398 95 M HN 0.443 nan 8.290 nan 0.000 0.453 96 H N 0.372 119.364 119.070 -0.131 0.000 2.352 96 H HA -0.194 4.361 4.556 -0.003 0.000 0.299 96 H C 2.184 177.453 175.328 -0.098 0.000 1.097 96 H CA 2.541 58.538 56.048 -0.084 0.000 1.311 96 H CB 0.155 29.899 29.762 -0.030 0.000 1.377 96 H HN 0.498 nan 8.280 nan 0.000 0.504 97 Q N -0.268 119.480 119.800 -0.086 0.000 2.134 97 Q HA -0.074 4.265 4.340 -0.003 0.000 0.195 97 Q C 2.567 178.363 176.000 -0.341 0.000 0.958 97 Q CA 0.634 56.371 55.803 -0.110 0.000 0.840 97 Q CB 0.023 28.842 28.738 0.134 0.000 0.918 97 Q HN 0.409 nan 8.270 nan 0.000 0.467 98 R N 0.343 120.440 120.500 -0.672 0.000 2.105 98 R HA -0.134 4.205 4.340 -0.003 0.000 0.239 98 R C 2.309 178.241 176.300 -0.614 0.000 1.135 98 R CA 1.794 57.184 56.100 -1.183 0.000 0.967 98 R CB -0.254 29.234 30.300 -1.353 0.000 0.861 98 R HN 0.347 nan 8.270 nan 0.000 0.442 99 S N 0.046 115.494 115.700 -0.420 0.000 2.442 99 S HA -0.165 4.303 4.470 -0.003 0.000 0.236 99 S C 1.920 176.398 174.600 -0.203 0.000 1.007 99 S CA 1.263 59.303 58.200 -0.266 0.000 0.965 99 S CB -0.251 62.819 63.200 -0.216 0.000 0.773 99 S HN 0.368 nan 8.310 nan 0.000 0.504 100 M N 1.311 120.782 119.600 -0.216 0.000 2.279 100 M HA -0.007 4.471 4.480 -0.003 0.000 0.264 100 M C 1.761 178.027 176.300 -0.056 0.000 1.062 100 M CA 1.375 56.597 55.300 -0.129 0.000 1.099 100 M CB -0.326 32.212 32.600 -0.103 0.000 1.394 100 M HN 0.494 nan 8.290 nan 0.000 0.426 101 V N -5.184 114.701 119.914 -0.050 0.000 3.432 101 V HA 0.198 4.316 4.120 -0.003 0.000 0.298 101 V C 1.322 177.516 176.094 0.166 0.000 1.464 101 V CA -0.121 62.229 62.300 0.083 0.000 1.046 101 V CB -0.361 31.575 31.823 0.189 0.000 0.887 101 V HN 0.253 nan 8.190 nan 0.000 0.441 102 E N 1.615 121.842 120.200 0.045 0.000 2.153 102 E HA -0.118 4.231 4.350 -0.003 0.000 0.194 102 E C -0.495 176.193 176.600 0.147 0.000 0.988 102 E CA 1.664 58.142 56.400 0.130 0.000 0.811 102 E CB -0.996 28.693 29.700 -0.018 0.000 0.746 102 E HN 0.556 nan 8.360 nan 0.000 0.466 103 P HA -0.147 nan 4.420 nan 0.000 0.217 103 P C 1.164 178.430 177.300 -0.056 0.000 1.148 103 P CA 1.419 64.513 63.100 -0.009 0.000 0.828 103 P CB -0.030 31.650 31.700 -0.035 0.000 0.783 104 T N -1.954 112.507 114.554 -0.154 0.000 2.962 104 T HA -0.057 4.291 4.350 -0.003 0.000 0.270 104 T C 0.863 175.290 174.700 -0.455 0.000 1.088 104 T CA 1.083 62.941 62.100 -0.403 0.000 1.127 104 T CB -0.679 67.780 68.868 -0.682 0.000 0.883 104 T HN 0.134 nan 8.240 nan 0.000 0.493 105 F N 1.291 121.254 119.950 0.023 0.000 2.678 105 F HA 0.205 4.731 4.527 -0.002 0.000 0.305 105 F C 1.518 177.371 175.800 0.088 0.000 1.090 105 F CA -0.693 57.339 58.000 0.054 0.000 1.272 105 F CB -0.173 38.856 39.000 0.048 0.000 1.060 105 F HN 0.009 nan 8.300 nan 0.000 0.576 106 T N -2.137 112.508 114.554 0.152 0.000 2.856 106 T HA 0.075 4.423 4.350 -0.003 0.000 0.306 106 T C -1.662 173.022 174.700 -0.026 0.000 1.062 106 T CA -1.353 60.790 62.100 0.070 0.000 1.083 106 T CB 1.152 70.021 68.868 0.002 0.000 0.984 106 T HN -0.161 nan 8.240 nan 0.000 0.542 107 P HA -0.122 nan 4.420 nan 0.000 0.216 107 P C 1.516 178.738 177.300 -0.129 0.000 1.153 107 P CA 1.203 64.117 63.100 -0.311 0.000 0.858 107 P CB 0.088 31.539 31.700 -0.415 0.000 0.789 108 E N -0.323 119.819 120.200 -0.096 0.000 2.072 108 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 108 E C 1.958 178.534 176.600 -0.041 0.000 0.985 108 E CA 1.419 57.784 56.400 -0.060 0.000 0.801 108 E CB -1.034 28.635 29.700 -0.052 0.000 0.750 108 E HN 0.049 nan 8.360 nan 0.000 0.452 109 A N 0.023 122.819 122.820 -0.040 0.000 1.933 109 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 109 A C 2.436 180.006 177.584 -0.025 0.000 1.175 109 A CA 1.544 53.557 52.037 -0.041 0.000 0.628 109 A CB -0.647 18.317 19.000 -0.060 0.000 0.814 109 A HN 0.212 nan 8.150 nan 0.000 0.444 110 V N 0.315 120.227 119.914 -0.003 0.000 2.427 110 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 110 V C 2.478 178.586 176.094 0.024 0.000 1.051 110 V CA 1.953 64.271 62.300 0.030 0.000 1.048 110 V CB -0.556 31.315 31.823 0.080 0.000 0.666 110 V HN 0.396 nan 8.190 nan 0.000 0.456 111 K N 0.530 120.931 120.400 0.001 0.000 2.063 111 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 111 K C 1.853 178.459 176.600 0.010 0.000 1.048 111 K CA 1.261 57.550 56.287 0.003 0.000 0.928 111 K CB -0.652 31.839 32.500 -0.015 0.000 0.713 111 K HN 0.434 nan 8.250 nan 0.000 0.442 112 N N 0.797 119.498 118.700 0.002 0.000 2.459 112 N HA -0.038 4.700 4.740 -0.003 0.000 0.181 112 N C 1.640 177.166 175.510 0.026 0.000 1.046 112 N CA 0.459 53.513 53.050 0.005 0.000 0.904 112 N CB 0.026 38.507 38.487 -0.011 0.000 0.964 112 N HN 0.167 nan 8.380 nan 0.000 0.444 113 L N 0.464 121.711 121.223 0.040 0.000 2.554 113 L HA -0.012 4.327 4.340 -0.003 0.000 0.226 113 L C 2.249 179.194 176.870 0.124 0.000 1.137 113 L CA 0.199 55.098 54.840 0.098 0.000 0.863 113 L CB -0.041 42.081 42.059 0.104 0.000 0.985 113 L HN 0.023 nan 8.230 nan 0.000 0.451 114 Q N 1.346 121.190 119.800 0.073 0.000 2.061 114 Q HA -0.172 4.167 4.340 -0.003 0.000 0.204 114 Q C -0.640 175.390 176.000 0.050 0.000 0.984 114 Q CA 2.115 57.951 55.803 0.055 0.000 0.846 114 Q CB -1.106 27.655 28.738 0.038 0.000 0.902 114 Q HN 0.228 nan 8.270 nan 0.000 0.421 115 P HA -0.139 nan 4.420 nan 0.000 0.218 115 P C 0.678 178.019 177.300 0.068 0.000 1.149 115 P CA 1.164 64.294 63.100 0.051 0.000 0.817 115 P CB -0.302 31.429 31.700 0.051 0.000 0.785 116 Y N 0.505 120.810 120.300 0.008 0.000 2.163 116 Y HA -0.159 4.389 4.550 -0.003 0.000 0.288 116 Y C 1.978 177.894 175.900 0.027 0.000 1.136 116 Y CA 1.339 59.447 58.100 0.015 0.000 1.147 116 Y CB -1.079 37.387 38.460 0.010 0.000 0.987 116 Y HN -0.185 nan 8.280 nan 0.000 0.509 117 I N 0.270 120.702 120.570 -0.230 0.000 2.163 117 I HA -0.325 3.843 4.170 -0.003 0.000 0.243 117 I C 2.501 178.493 176.117 -0.207 0.000 1.085 117 I CA 1.841 62.972 61.300 -0.282 0.000 1.347 117 I CB -0.545 37.415 38.000 -0.066 0.000 1.044 117 I HN 0.254 nan 8.210 nan 0.000 0.408 118 Q N 1.290 121.028 119.800 -0.104 0.000 2.096 118 Q HA -0.252 4.086 4.340 -0.003 0.000 0.204 118 Q C 2.246 178.197 176.000 -0.080 0.000 0.982 118 Q CA 1.823 57.586 55.803 -0.066 0.000 0.850 118 Q CB -0.279 28.443 28.738 -0.027 0.000 0.901 118 Q HN 0.304 nan 8.270 nan 0.000 0.422 119 R N -1.110 119.335 120.500 -0.092 0.000 2.081 119 R HA -0.117 4.222 4.340 -0.003 0.000 0.235 119 R C 1.945 178.195 176.300 -0.082 0.000 1.131 119 R CA 1.936 57.997 56.100 -0.065 0.000 0.960 119 R CB -0.421 29.866 30.300 -0.023 0.000 0.856 119 R HN 0.306 nan 8.270 nan 0.000 0.436 120 T N 0.181 114.615 114.554 -0.201 0.000 2.746 120 T HA -0.095 4.254 4.350 -0.003 0.000 0.267 120 T C 1.802 176.464 174.700 -0.063 0.000 1.039 120 T CA 1.435 63.450 62.100 -0.142 0.000 1.142 120 T CB -0.131 68.550 68.868 -0.311 0.000 0.866 120 T HN 0.039 nan 8.240 nan 0.000 0.444 121 V N 2.075 121.942 119.914 -0.078 0.000 2.295 121 V HA -0.172 3.947 4.120 -0.003 0.000 0.246 121 V C 2.390 178.515 176.094 0.052 0.000 1.049 121 V CA 1.771 64.083 62.300 0.019 0.000 1.024 121 V CB -0.593 31.238 31.823 0.014 0.000 0.648 121 V HN 0.408 nan 8.190 nan 0.000 0.447 122 D N 0.089 120.481 120.400 -0.014 0.000 2.123 122 D HA -0.179 4.459 4.640 -0.003 0.000 0.196 122 D C 1.910 178.198 176.300 -0.019 0.000 0.992 122 D CA 1.545 55.521 54.000 -0.040 0.000 0.833 122 D CB -0.375 40.397 40.800 -0.047 0.000 0.954 122 D HN 0.422 nan 8.370 nan 0.000 0.455 123 D N 0.031 120.441 120.400 0.016 0.000 2.117 123 D HA -0.063 4.576 4.640 -0.003 0.000 0.198 123 D C 2.359 178.703 176.300 0.073 0.000 0.982 123 D CA 0.325 54.356 54.000 0.051 0.000 0.828 123 D CB -0.314 40.541 40.800 0.092 0.000 0.967 123 D HN 0.213 nan 8.370 nan 0.000 0.464 124 L N 0.202 121.479 121.223 0.090 0.000 2.093 124 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 124 L C 2.482 179.418 176.870 0.111 0.000 1.085 124 L CA 0.547 55.458 54.840 0.117 0.000 0.755 124 L CB -0.236 41.890 42.059 0.111 0.000 0.904 124 L HN 0.040 nan 8.230 nan 0.000 0.435 125 L N -0.566 120.685 121.223 0.046 0.000 2.046 125 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 125 L C 2.631 179.443 176.870 -0.098 0.000 1.077 125 L CA 1.017 55.781 54.840 -0.127 0.000 0.747 125 L CB -0.408 41.456 42.059 -0.324 0.000 0.896 125 L HN 0.252 nan 8.230 nan 0.000 0.432 126 E N 0.429 120.588 120.200 -0.068 0.000 2.072 126 E HA -0.234 4.115 4.350 -0.003 0.000 0.191 126 E C 2.153 178.772 176.600 0.032 0.000 0.985 126 E CA 1.446 57.825 56.400 -0.035 0.000 0.801 126 E CB -0.063 29.624 29.700 -0.021 0.000 0.750 126 E HN 0.387 nan 8.360 nan 0.000 0.452 127 Q N -0.419 119.413 119.800 0.052 0.000 2.096 127 Q HA -0.173 4.166 4.340 -0.003 0.000 0.204 127 Q C 2.280 178.327 176.000 0.078 0.000 0.982 127 Q CA 1.995 57.842 55.803 0.073 0.000 0.850 127 Q CB -0.259 28.532 28.738 0.088 0.000 0.901 127 Q HN 0.388 nan 8.270 nan 0.000 0.422 128 M N 0.478 120.116 119.600 0.065 0.000 2.117 128 M HA -0.202 4.276 4.480 -0.003 0.000 0.262 128 M C 2.146 178.497 176.300 0.085 0.000 1.065 128 M CA 1.410 56.732 55.300 0.036 0.000 1.114 128 M CB 0.021 32.580 32.600 -0.068 0.000 1.361 128 M HN -0.030 nan 8.290 nan 0.000 0.408 129 K N 0.014 120.518 120.400 0.172 0.000 2.097 129 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 129 K C 1.737 178.472 176.600 0.225 0.000 1.049 129 K CA 1.807 58.265 56.287 0.286 0.000 0.933 129 K CB -0.114 32.528 32.500 0.236 0.000 0.717 129 K HN 0.574 nan 8.250 nan 0.000 0.442 130 Q N 0.056 119.940 119.800 0.141 0.000 2.187 130 Q HA -0.091 4.247 4.340 -0.003 0.000 0.199 130 Q C 2.108 178.172 176.000 0.108 0.000 0.957 130 Q CA 0.870 56.738 55.803 0.110 0.000 0.857 130 Q CB 0.028 28.813 28.738 0.078 0.000 0.929 130 Q HN 0.234 nan 8.270 nan 0.000 0.453 131 K N 0.524 120.992 120.400 0.113 0.000 2.032 131 K HA -0.124 4.195 4.320 -0.003 0.000 0.209 131 K C 0.795 177.461 176.600 0.110 0.000 1.048 131 K CA 1.346 57.692 56.287 0.098 0.000 0.927 131 K CB -0.265 32.291 32.500 0.094 0.000 0.712 131 K HN 0.258 nan 8.250 nan 0.000 0.441 132 G N -0.640 108.282 108.800 0.203 0.000 2.750 132 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.228 132 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.228 132 G C 0.243 175.137 174.900 -0.010 0.000 1.367 132 G CA -0.206 45.008 45.100 0.190 0.000 0.871 132 G HN 0.720 nan 8.290 nan 0.000 0.560 133 C N -2.479 116.648 119.300 -0.287 0.000 3.359 133 C HA 0.838 5.297 4.460 -0.003 0.000 0.258 133 C C 2.298 177.137 174.990 -0.252 0.000 1.840 133 C CA 0.482 59.281 59.018 -0.365 0.000 1.746 133 C CB -0.274 27.005 27.740 -0.769 0.000 3.306 133 C HN 2.265 nan 8.230 nan 0.000 0.485 134 A N 2.297 125.021 122.820 -0.160 0.000 2.032 134 A HA -0.137 4.181 4.320 -0.003 0.000 0.221 134 A C 1.819 179.351 177.584 -0.087 0.000 1.165 134 A CA 2.077 54.050 52.037 -0.107 0.000 0.645 134 A CB -0.401 18.562 19.000 -0.062 0.000 0.807 134 A HN 0.724 nan 8.150 nan 0.000 0.453 135 N N -0.732 117.921 118.700 -0.079 0.000 2.236 135 N HA 0.325 5.064 4.740 -0.003 0.000 0.196 135 N C 0.569 176.037 175.510 -0.069 0.000 1.114 135 N CA 1.045 54.059 53.050 -0.060 0.000 0.859 135 N CB 0.886 39.349 38.487 -0.040 0.000 0.982 135 N HN 0.598 nan 8.380 nan 0.000 0.493 136 G N 0.837 109.578 108.800 -0.098 0.000 2.347 136 G HA2 0.022 3.980 3.960 -0.003 0.000 0.321 136 G HA3 0.022 3.980 3.960 -0.003 0.000 0.321 136 G C -3.252 171.577 174.900 -0.118 0.000 1.412 136 G CA -1.066 43.977 45.100 -0.095 0.000 0.990 136 G HN -0.177 nan 8.290 nan 0.000 0.637 137 P HA 0.445 nan 4.420 nan 0.000 0.270 137 P C 0.374 177.635 177.300 -0.065 0.000 1.223 137 P CA -0.243 62.793 63.100 -0.106 0.000 0.785 137 P CB 1.064 32.720 31.700 -0.073 0.000 0.923 138 V N -2.072 117.819 119.914 -0.038 0.000 3.019 138 V HA 0.585 4.703 4.120 -0.003 0.000 0.317 138 V C -0.424 175.677 176.094 0.012 0.000 1.094 138 V CA -1.006 61.298 62.300 0.006 0.000 1.000 138 V CB 1.934 33.791 31.823 0.057 0.000 1.060 138 V HN 0.302 nan 8.190 nan 0.000 0.443 139 D N 1.388 121.796 120.400 0.014 0.000 2.365 139 D HA 0.216 4.855 4.640 -0.003 0.000 0.237 139 D C 0.736 177.050 176.300 0.024 0.000 1.190 139 D CA -0.087 53.919 54.000 0.010 0.000 0.867 139 D CB 1.155 41.956 40.800 0.003 0.000 1.050 139 D HN 0.725 nan 8.370 nan 0.000 0.491 140 L N 4.240 125.479 121.223 0.026 0.000 2.187 140 L HA -0.163 4.175 4.340 -0.003 0.000 0.213 140 L C 1.602 178.517 176.870 0.076 0.000 1.100 140 L CA 1.191 56.062 54.840 0.051 0.000 0.765 140 L CB 0.103 42.191 42.059 0.048 0.000 0.904 140 L HN 0.354 nan 8.230 nan 0.000 0.437 141 V N 0.005 119.940 119.914 0.036 0.000 2.229 141 V HA -0.303 3.815 4.120 -0.003 0.000 0.243 141 V C 2.551 178.646 176.094 0.002 0.000 1.042 141 V CA 2.170 64.479 62.300 0.015 0.000 1.000 141 V CB -0.610 31.210 31.823 -0.004 0.000 0.637 141 V HN 0.462 nan 8.190 nan 0.000 0.446 142 K N 0.339 120.741 120.400 0.003 0.000 2.063 142 K HA -0.203 4.115 4.320 -0.003 0.000 0.208 142 K C 1.908 178.510 176.600 0.004 0.000 1.048 142 K CA 1.710 57.996 56.287 -0.002 0.000 0.928 142 K CB -0.209 32.294 32.500 0.005 0.000 0.713 142 K HN 0.395 nan 8.250 nan 0.000 0.442 143 E N -1.518 118.702 120.200 0.034 0.000 2.435 143 E HA -0.014 4.335 4.350 -0.003 0.000 0.195 143 E C 0.927 177.596 176.600 0.115 0.000 1.029 143 E CA 0.539 56.971 56.400 0.054 0.000 0.865 143 E CB 0.199 29.932 29.700 0.056 0.000 0.833 143 E HN 0.407 nan 8.360 nan 0.000 0.510 144 F N -0.729 119.157 119.950 -0.107 0.000 1.827 144 F HA 0.320 4.845 4.527 -0.003 0.000 0.264 144 F C 1.764 177.483 175.800 -0.135 0.000 1.109 144 F CA 0.728 58.648 58.000 -0.134 0.000 1.264 144 F CB -0.466 38.461 39.000 -0.121 0.000 1.648 144 F HN -0.122 nan 8.300 nan 0.000 0.513 145 A N 0.906 123.652 122.820 -0.123 0.000 1.972 145 A HA -0.069 4.249 4.320 -0.003 0.000 0.219 145 A C 1.918 179.371 177.584 -0.218 0.000 1.169 145 A CA 1.964 53.872 52.037 -0.215 0.000 0.635 145 A CB -0.961 18.023 19.000 -0.027 0.000 0.810 145 A HN 0.491 nan 8.150 nan 0.000 0.446 146 L N 0.554 121.683 121.223 -0.157 0.000 2.007 146 L HA 0.024 4.363 4.340 -0.003 0.000 0.205 146 L C -0.689 176.055 176.870 -0.209 0.000 1.073 146 L CA 2.212 56.970 54.840 -0.137 0.000 0.744 146 L CB -0.986 41.025 42.059 -0.080 0.000 0.898 146 L HN 0.191 nan 8.230 nan 0.000 0.435 147 P HA -0.108 nan 4.420 nan 0.000 0.218 147 P C 1.992 178.938 177.300 -0.589 0.000 1.149 147 P CA 1.307 64.046 63.100 -0.603 0.000 0.817 147 P CB 0.010 31.190 31.700 -0.866 0.000 0.785 148 V N 2.733 122.338 119.914 -0.515 0.000 2.220 148 V HA -0.151 3.967 4.120 -0.003 0.000 0.246 148 V C 0.074 176.038 176.094 -0.217 0.000 1.049 148 V CA 3.252 65.295 62.300 -0.429 0.000 1.003 148 V CB -2.523 28.919 31.823 -0.636 0.000 0.634 148 V HN 0.203 nan 8.190 nan 0.000 0.444 149 P HA -0.064 nan 4.420 nan 0.000 0.217 149 P C 1.827 179.113 177.300 -0.024 0.000 1.151 149 P CA 1.566 64.624 63.100 -0.070 0.000 0.828 149 P CB -0.043 31.614 31.700 -0.070 0.000 0.788 150 S N -0.516 115.169 115.700 -0.024 0.000 2.348 150 S HA -0.156 4.312 4.470 -0.003 0.000 0.221 150 S C 2.074 176.852 174.600 0.297 0.000 1.033 150 S CA 1.123 59.355 58.200 0.054 0.000 1.010 150 S CB -1.431 61.862 63.200 0.154 0.000 0.891 150 S HN 0.264 nan 8.310 nan 0.000 0.442 151 Y N 1.185 121.549 120.300 0.106 0.000 2.165 151 Y HA -0.135 4.414 4.550 -0.002 0.000 0.286 151 Y C 2.313 178.337 175.900 0.207 0.000 1.155 151 Y CA 0.592 58.797 58.100 0.176 0.000 1.164 151 Y CB -0.370 38.162 38.460 0.121 0.000 0.978 151 Y HN 0.206 nan 8.280 nan 0.000 0.513 152 I N -0.728 120.027 120.570 0.308 0.000 2.163 152 I HA -0.300 3.868 4.170 -0.003 0.000 0.240 152 I C 2.291 178.553 176.117 0.242 0.000 1.081 152 I CA 1.113 62.599 61.300 0.309 0.000 1.353 152 I CB -0.268 37.846 38.000 0.190 0.000 1.054 152 I HN 0.184 nan 8.210 nan 0.000 0.407 153 I N 0.065 120.716 120.570 0.135 0.000 2.315 153 I HA -0.290 3.878 4.170 -0.003 0.000 0.248 153 I C 2.267 178.447 176.117 0.104 0.000 1.117 153 I CA 1.652 63.003 61.300 0.084 0.000 1.404 153 I CB -0.436 37.558 38.000 -0.010 0.000 1.071 153 I HN 0.139 nan 8.210 nan 0.000 0.419 154 Y N 0.058 120.430 120.300 0.120 0.000 2.181 154 Y HA -0.286 4.262 4.550 -0.002 0.000 0.288 154 Y C 2.564 178.519 175.900 0.091 0.000 1.146 154 Y CA 1.683 59.839 58.100 0.092 0.000 1.164 154 Y CB -0.555 37.940 38.460 0.058 0.000 0.982 154 Y HN 0.121 nan 8.280 nan 0.000 0.515 155 T N 0.560 115.280 114.554 0.277 0.000 2.777 155 T HA -0.161 4.187 4.350 -0.003 0.000 0.266 155 T C 1.924 176.667 174.700 0.072 0.000 1.040 155 T CA 1.138 63.338 62.100 0.166 0.000 1.141 155 T CB -0.455 68.535 68.868 0.205 0.000 0.868 155 T HN 0.239 nan 8.240 nan 0.000 0.444 156 L N 0.401 121.665 121.223 0.069 0.000 2.083 156 L HA -0.047 4.292 4.340 -0.003 0.000 0.209 156 L C 2.431 179.320 176.870 0.031 0.000 1.083 156 L CA 1.105 55.941 54.840 -0.005 0.000 0.752 156 L CB -0.554 41.495 42.059 -0.017 0.000 0.899 156 L HN 0.265 nan 8.230 nan 0.000 0.433 157 L N -0.736 120.550 121.223 0.105 0.000 2.141 157 L HA -0.083 4.256 4.340 -0.003 0.000 0.209 157 L C 1.511 178.452 176.870 0.119 0.000 1.094 157 L CA 1.232 56.151 54.840 0.133 0.000 0.763 157 L CB -0.375 41.804 42.059 0.201 0.000 0.908 157 L HN 0.544 nan 8.230 nan 0.000 0.437 158 G N -1.308 107.565 108.800 0.121 0.000 2.200 158 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.145 158 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.145 158 G C -0.006 174.969 174.900 0.126 0.000 1.021 158 G CA -0.307 44.850 45.100 0.095 0.000 0.720 158 G HN -0.010 nan 8.290 nan 0.000 0.494 159 V N 3.184 123.200 119.914 0.170 0.000 2.585 159 V HA 0.364 4.483 4.120 -0.003 0.000 0.296 159 V C -0.886 175.269 176.094 0.102 0.000 1.035 159 V CA -0.757 61.636 62.300 0.155 0.000 1.084 159 V CB 0.938 32.793 31.823 0.052 0.000 0.953 159 V HN 0.312 nan 8.190 nan 0.000 0.483 160 P HA 0.084 nan 4.420 nan 0.000 0.274 160 P C 0.681 178.036 177.300 0.093 0.000 1.231 160 P CA -0.395 62.767 63.100 0.103 0.000 0.790 160 P CB 0.767 32.525 31.700 0.096 0.000 0.951 161 F N 3.227 123.154 119.950 -0.040 0.000 2.115 161 F HA -0.283 4.242 4.527 -0.003 0.000 0.300 161 F C 1.766 177.502 175.800 -0.107 0.000 1.092 161 F CA 1.944 59.896 58.000 -0.080 0.000 1.245 161 F CB -0.810 38.167 39.000 -0.038 0.000 0.995 161 F HN 0.238 nan 8.300 nan 0.000 0.481 162 N N 0.430 119.060 118.700 -0.115 0.000 2.289 162 N HA -0.154 4.585 4.740 -0.003 0.000 0.184 162 N C 0.994 176.366 175.510 -0.231 0.000 1.016 162 N CA 1.499 54.411 53.050 -0.230 0.000 0.872 162 N CB -0.433 38.034 38.487 -0.033 0.000 0.973 162 N HN 0.422 nan 8.380 nan 0.000 0.433 163 D N -0.021 120.271 120.400 -0.181 0.000 2.339 163 D HA 0.113 4.751 4.640 -0.003 0.000 0.217 163 D C 1.948 178.064 176.300 -0.307 0.000 1.050 163 D CA -0.079 53.810 54.000 -0.185 0.000 0.856 163 D CB 0.165 40.896 40.800 -0.114 0.000 0.922 163 D HN 0.218 nan 8.370 nan 0.000 0.518 164 L N 0.524 121.510 121.223 -0.396 0.000 2.046 164 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 164 L C 2.420 179.110 176.870 -0.299 0.000 1.077 164 L CA 1.233 55.784 54.840 -0.481 0.000 0.747 164 L CB -0.241 41.306 42.059 -0.854 0.000 0.896 164 L HN 0.032 nan 8.230 nan 0.000 0.432 165 E N -0.340 119.722 120.200 -0.231 0.000 2.051 165 E HA -0.296 4.053 4.350 -0.003 0.000 0.192 165 E C 2.220 178.829 176.600 0.014 0.000 0.991 165 E CA 1.530 57.926 56.400 -0.006 0.000 0.799 165 E CB -0.207 29.491 29.700 -0.002 0.000 0.748 165 E HN 0.437 nan 8.360 nan 0.000 0.449 166 Y N 0.884 121.106 120.300 -0.131 0.000 2.200 166 Y HA -0.136 4.412 4.550 -0.002 0.000 0.290 166 Y C 1.860 177.681 175.900 -0.132 0.000 1.137 166 Y CA 1.537 59.570 58.100 -0.112 0.000 1.163 166 Y CB -0.100 38.286 38.460 -0.124 0.000 0.988 166 Y HN 0.034 nan 8.280 nan 0.000 0.518 167 L N -0.962 120.100 121.223 -0.268 0.000 2.217 167 L HA -0.163 4.176 4.340 -0.003 0.000 0.211 167 L C 2.244 179.051 176.870 -0.105 0.000 1.107 167 L CA 1.394 55.989 54.840 -0.409 0.000 0.783 167 L CB -0.668 40.875 42.059 -0.860 0.000 0.919 167 L HN 0.196 nan 8.230 nan 0.000 0.442 168 T N -1.035 113.538 114.554 0.032 0.000 2.777 168 T HA -0.243 4.105 4.350 -0.003 0.000 0.266 168 T C 1.836 176.563 174.700 0.045 0.000 1.040 168 T CA 1.320 63.546 62.100 0.211 0.000 1.141 168 T CB -0.071 68.976 68.868 0.297 0.000 0.868 168 T HN 0.364 nan 8.240 nan 0.000 0.444 169 Q N 0.324 120.089 119.800 -0.058 0.000 2.084 169 Q HA -0.186 4.153 4.340 -0.003 0.000 0.202 169 Q C 2.288 178.197 176.000 -0.153 0.000 0.978 169 Q CA 1.222 56.962 55.803 -0.105 0.000 0.844 169 Q CB -0.019 28.635 28.738 -0.140 0.000 0.898 169 Q HN 0.375 nan 8.270 nan 0.000 0.426 170 Q N 0.390 120.020 119.800 -0.285 0.000 2.119 170 Q HA -0.129 4.209 4.340 -0.003 0.000 0.201 170 Q C 1.708 177.666 176.000 -0.070 0.000 0.972 170 Q CA 1.329 56.993 55.803 -0.231 0.000 0.847 170 Q CB -0.628 27.896 28.738 -0.355 0.000 0.903 170 Q HN 0.559 nan 8.270 nan 0.000 0.433 171 N N 0.381 119.079 118.700 -0.004 0.000 2.166 171 N HA -0.132 4.607 4.740 -0.003 0.000 0.186 171 N C 1.639 177.145 175.510 -0.007 0.000 1.019 171 N CA 1.093 54.163 53.050 0.032 0.000 0.856 171 N CB 0.176 38.705 38.487 0.070 0.000 0.993 171 N HN 0.174 nan 8.380 nan 0.000 0.426 172 A N 1.450 124.260 122.820 -0.016 0.000 1.902 172 A HA -0.078 4.241 4.320 -0.003 0.000 0.217 172 A C 2.211 179.782 177.584 -0.022 0.000 1.181 172 A CA 0.827 52.851 52.037 -0.023 0.000 0.623 172 A CB -0.595 18.391 19.000 -0.023 0.000 0.818 172 A HN 0.353 nan 8.150 nan 0.000 0.443 173 I N -1.121 119.433 120.570 -0.028 0.000 2.361 173 I HA -0.262 3.907 4.170 -0.003 0.000 0.251 173 I C 2.665 178.778 176.117 -0.006 0.000 1.133 173 I CA 1.287 62.575 61.300 -0.020 0.000 1.413 173 I CB -0.301 37.681 38.000 -0.030 0.000 1.073 173 I HN 0.329 nan 8.210 nan 0.000 0.424 174 R N 0.391 120.892 120.500 0.003 0.000 2.103 174 R HA -0.204 4.135 4.340 -0.003 0.000 0.242 174 R C 1.958 178.261 176.300 0.006 0.000 1.142 174 R CA 2.192 58.303 56.100 0.019 0.000 0.960 174 R CB -0.173 30.148 30.300 0.036 0.000 0.858 174 R HN 0.508 nan 8.270 nan 0.000 0.439 175 T N -2.932 111.617 114.554 -0.008 0.000 3.040 175 T HA 0.182 4.531 4.350 -0.003 0.000 0.266 175 T C 0.157 174.848 174.700 -0.014 0.000 1.005 175 T CA -0.614 61.477 62.100 -0.015 0.000 0.906 175 T CB 0.091 68.944 68.868 -0.025 0.000 1.082 175 T HN -0.044 nan 8.240 nan 0.000 0.531 176 N N 2.317 121.009 118.700 -0.013 0.000 2.447 176 N HA 0.244 4.982 4.740 -0.003 0.000 0.263 176 N C 1.568 177.072 175.510 -0.010 0.000 1.226 176 N CA 0.439 53.482 53.050 -0.012 0.000 0.906 176 N CB 1.065 39.545 38.487 -0.012 0.000 1.060 176 N HN 0.427 nan 8.380 nan 0.000 0.468 177 G N 1.107 109.901 108.800 -0.009 0.000 2.462 177 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.220 177 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.220 177 G C 1.312 176.208 174.900 -0.007 0.000 1.121 177 G CA 1.125 46.221 45.100 -0.008 0.000 0.758 177 G HN 0.603 nan 8.290 nan 0.000 0.559 178 S N -0.219 115.477 115.700 -0.006 0.000 2.496 178 S HA 0.182 4.650 4.470 -0.003 0.000 0.224 178 S C 1.214 175.811 174.600 -0.004 0.000 0.996 178 S CA 0.168 58.365 58.200 -0.005 0.000 0.927 178 S CB 0.071 63.268 63.200 -0.005 0.000 0.774 178 S HN 0.110 nan 8.310 nan 0.000 0.524 179 S N 3.306 119.004 115.700 -0.004 0.000 2.562 179 S HA 0.333 4.802 4.470 -0.003 0.000 0.281 179 S C 0.742 175.341 174.600 -0.001 0.000 1.333 179 S CA -0.189 58.010 58.200 -0.002 0.000 1.052 179 S CB 0.716 63.915 63.200 -0.002 0.000 0.884 179 S HN 0.717 nan 8.310 nan 0.000 0.506 180 T N 0.294 114.849 114.554 0.001 0.000 2.766 180 T HA 0.440 4.789 4.350 -0.003 0.000 0.295 180 T C 1.495 176.196 174.700 0.002 0.000 1.024 180 T CA -0.367 61.733 62.100 0.001 0.000 1.018 180 T CB 0.599 69.469 68.868 0.003 0.000 1.002 180 T HN 0.558 nan 8.240 nan 0.000 0.532 181 A N 1.077 123.898 122.820 0.001 0.000 1.940 181 A HA -0.093 4.226 4.320 -0.003 0.000 0.219 181 A C 2.606 180.194 177.584 0.006 0.000 1.176 181 A CA 1.470 53.508 52.037 0.002 0.000 0.631 181 A CB -0.790 18.209 19.000 -0.001 0.000 0.814 181 A HN 0.914 nan 8.150 nan 0.000 0.446 182 R N -0.483 120.021 120.500 0.007 0.000 2.083 182 R HA -0.168 4.171 4.340 -0.003 0.000 0.237 182 R C 2.192 178.499 176.300 0.013 0.000 1.137 182 R CA 1.813 57.919 56.100 0.010 0.000 0.951 182 R CB -0.333 29.973 30.300 0.010 0.000 0.851 182 R HN 0.707 nan 8.270 nan 0.000 0.434 183 E N 0.104 120.311 120.200 0.012 0.000 2.047 183 E HA -0.165 4.184 4.350 -0.003 0.000 0.191 183 E C 2.046 178.655 176.600 0.015 0.000 0.987 183 E CA 1.166 57.574 56.400 0.013 0.000 0.799 183 E CB -0.106 29.599 29.700 0.009 0.000 0.752 183 E HN 0.360 nan 8.360 nan 0.000 0.449 184 A N 0.785 123.613 122.820 0.013 0.000 1.902 184 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 184 A C 2.265 179.867 177.584 0.030 0.000 1.181 184 A CA 1.798 53.847 52.037 0.019 0.000 0.623 184 A CB -0.636 18.372 19.000 0.014 0.000 0.818 184 A HN 0.221 nan 8.150 nan 0.000 0.443 185 S N -0.514 115.200 115.700 0.024 0.000 2.368 185 S HA -0.003 4.465 4.470 -0.003 0.000 0.224 185 S C 2.171 176.788 174.600 0.027 0.000 1.029 185 S CA 1.483 59.698 58.200 0.025 0.000 0.988 185 S CB -0.461 62.749 63.200 0.015 0.000 0.838 185 S HN 0.793 nan 8.310 nan 0.000 0.462 186 A N 1.283 124.119 122.820 0.026 0.000 1.902 186 A HA 0.203 4.522 4.320 -0.003 0.000 0.217 186 A C 2.444 180.054 177.584 0.042 0.000 1.181 186 A CA 1.825 53.881 52.037 0.031 0.000 0.623 186 A CB -1.323 17.695 19.000 0.031 0.000 0.818 186 A HN 0.734 nan 8.150 nan 0.000 0.443 187 A N 0.172 123.016 122.820 0.041 0.000 1.898 187 A HA -0.206 4.113 4.320 -0.003 0.000 0.216 187 A C 1.951 179.584 177.584 0.083 0.000 1.181 187 A CA 2.044 54.108 52.037 0.045 0.000 0.620 187 A CB -0.812 18.200 19.000 0.020 0.000 0.819 187 A HN 0.636 nan 8.150 nan 0.000 0.442 188 N N -0.751 118.006 118.700 0.094 0.000 2.036 188 N HA -0.258 4.481 4.740 -0.003 0.000 0.195 188 N C 1.931 177.470 175.510 0.049 0.000 1.037 188 N CA 2.066 55.200 53.050 0.140 0.000 0.855 188 N CB -0.246 38.313 38.487 0.120 0.000 1.033 188 N HN 0.420 nan 8.380 nan 0.000 0.423 189 Q N 0.784 120.592 119.800 0.013 0.000 2.167 189 Q HA -0.085 4.253 4.340 -0.003 0.000 0.202 189 Q C 1.772 177.781 176.000 0.014 0.000 0.970 189 Q CA 1.447 57.236 55.803 -0.023 0.000 0.855 189 Q CB -0.279 28.451 28.738 -0.012 0.000 0.911 189 Q HN 0.551 nan 8.270 nan 0.000 0.438 190 E N -0.571 119.665 120.200 0.060 0.000 2.051 190 E HA -0.177 4.171 4.350 -0.003 0.000 0.192 190 E C 1.818 178.509 176.600 0.152 0.000 0.991 190 E CA 1.189 57.651 56.400 0.104 0.000 0.799 190 E CB -0.155 29.613 29.700 0.114 0.000 0.748 190 E HN 0.440 nan 8.360 nan 0.000 0.449 191 L N 0.561 121.882 121.223 0.164 0.000 2.042 191 L HA -0.224 4.115 4.340 -0.003 0.000 0.210 191 L C 2.635 179.642 176.870 0.228 0.000 1.076 191 L CA 0.929 55.918 54.840 0.249 0.000 0.749 191 L CB -0.431 41.856 42.059 0.381 0.000 0.893 191 L HN 0.258 nan 8.230 nan 0.000 0.432 192 L N -0.513 120.732 121.223 0.038 0.000 2.083 192 L HA -0.236 4.103 4.340 -0.003 0.000 0.209 192 L C 2.216 179.100 176.870 0.024 0.000 1.083 192 L CA 1.093 55.883 54.840 -0.083 0.000 0.752 192 L CB -0.573 41.323 42.059 -0.272 0.000 0.899 192 L HN 0.277 nan 8.230 nan 0.000 0.433 193 D N -1.152 119.281 120.400 0.055 0.000 2.117 193 D HA -0.210 4.429 4.640 -0.003 0.000 0.198 193 D C 1.889 178.239 176.300 0.083 0.000 0.982 193 D CA 1.077 55.109 54.000 0.055 0.000 0.828 193 D CB -0.208 40.626 40.800 0.057 0.000 0.967 193 D HN 0.268 nan 8.370 nan 0.000 0.464 194 Y N 1.442 121.769 120.300 0.045 0.000 2.097 194 Y HA -0.207 4.342 4.550 -0.003 0.000 0.282 194 Y C 2.237 178.172 175.900 0.058 0.000 1.152 194 Y CA 1.514 59.646 58.100 0.053 0.000 1.136 194 Y CB -0.364 38.139 38.460 0.072 0.000 0.975 194 Y HN -0.094 nan 8.280 nan 0.000 0.498 195 L N -0.473 120.907 121.223 0.261 0.000 2.079 195 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 195 L C 2.734 179.635 176.870 0.051 0.000 1.081 195 L CA 1.089 56.042 54.840 0.188 0.000 0.752 195 L CB -0.934 41.271 42.059 0.244 0.000 0.896 195 L HN 0.361 nan 8.230 nan 0.000 0.433 196 A N 0.236 123.070 122.820 0.023 0.000 1.933 196 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 196 A C 2.202 179.758 177.584 -0.048 0.000 1.175 196 A CA 1.414 53.446 52.037 -0.009 0.000 0.628 196 A CB -0.577 18.416 19.000 -0.012 0.000 0.814 196 A HN 0.374 nan 8.150 nan 0.000 0.444 197 I N -1.067 119.440 120.570 -0.105 0.000 2.252 197 I HA -0.200 3.968 4.170 -0.003 0.000 0.245 197 I C 2.360 178.384 176.117 -0.156 0.000 1.102 197 I CA 0.866 62.076 61.300 -0.150 0.000 1.385 197 I CB -0.258 37.600 38.000 -0.237 0.000 1.064 197 I HN 0.312 nan 8.210 nan 0.000 0.414 198 L N 0.452 121.558 121.223 -0.196 0.000 2.083 198 L HA -0.143 4.195 4.340 -0.003 0.000 0.209 198 L C 2.396 179.241 176.870 -0.042 0.000 1.083 198 L CA 1.662 56.429 54.840 -0.121 0.000 0.752 198 L CB -0.480 41.536 42.059 -0.071 0.000 0.899 198 L HN -0.019 nan 8.230 nan 0.000 0.433 199 V N -0.351 119.553 119.914 -0.018 0.000 2.343 199 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 199 V C 2.602 178.689 176.094 -0.012 0.000 1.051 199 V CA 1.714 64.016 62.300 0.002 0.000 1.036 199 V CB -0.572 31.261 31.823 0.017 0.000 0.654 199 V HN 0.454 nan 8.190 nan 0.000 0.451 200 E N -0.115 120.068 120.200 -0.028 0.000 2.077 200 E HA -0.247 4.102 4.350 -0.003 0.000 0.193 200 E C 2.266 178.850 176.600 -0.028 0.000 0.989 200 E CA 1.363 57.747 56.400 -0.027 0.000 0.800 200 E CB -0.264 29.415 29.700 -0.035 0.000 0.746 200 E HN 0.700 nan 8.360 nan 0.000 0.452 201 Q N 0.040 119.816 119.800 -0.039 0.000 2.079 201 Q HA -0.058 4.280 4.340 -0.003 0.000 0.200 201 Q C 2.121 178.109 176.000 -0.021 0.000 0.974 201 Q CA 0.777 56.559 55.803 -0.035 0.000 0.840 201 Q CB 0.008 28.717 28.738 -0.049 0.000 0.898 201 Q HN 0.049 nan 8.270 nan 0.000 0.430 202 R N 0.492 120.983 120.500 -0.015 0.000 2.193 202 R HA 0.027 4.366 4.340 -0.003 0.000 0.213 202 R C 2.106 178.404 176.300 -0.003 0.000 1.055 202 R CA 0.545 56.642 56.100 -0.005 0.000 0.995 202 R CB -0.382 29.921 30.300 0.005 0.000 0.893 202 R HN 0.313 nan 8.270 nan 0.000 0.459 203 L N 0.035 121.255 121.223 -0.004 0.000 2.141 203 L HA -0.111 4.228 4.340 -0.003 0.000 0.209 203 L C 2.189 179.056 176.870 -0.005 0.000 1.094 203 L CA 0.822 55.660 54.840 -0.003 0.000 0.763 203 L CB -0.222 41.835 42.059 -0.002 0.000 0.908 203 L HN -0.091 nan 8.230 nan 0.000 0.437 204 V N -1.130 118.778 119.914 -0.009 0.000 2.446 204 V HA -0.116 4.003 4.120 -0.003 0.000 0.244 204 V C 0.962 177.051 176.094 -0.009 0.000 1.039 204 V CA 1.025 63.320 62.300 -0.009 0.000 1.045 204 V CB -0.082 31.734 31.823 -0.012 0.000 0.681 204 V HN 0.349 nan 8.190 nan 0.000 0.459 205 E N 0.975 121.169 120.200 -0.009 0.000 2.621 205 E HA 0.268 4.616 4.350 -0.003 0.000 0.263 205 E C -2.787 173.809 176.600 -0.008 0.000 1.033 205 E CA -1.916 54.478 56.400 -0.009 0.000 0.778 205 E CB 1.833 31.527 29.700 -0.010 0.000 1.426 205 E HN 0.255 nan 8.360 nan 0.000 0.394 206 P HA 0.102 nan 4.420 nan 0.000 0.270 206 P C -0.745 176.550 177.300 -0.008 0.000 1.223 206 P CA -0.046 63.050 63.100 -0.006 0.000 0.785 206 P CB 1.250 32.946 31.700 -0.006 0.000 0.923 207 K N 0.024 120.419 120.400 -0.007 0.000 2.213 207 K HA 0.342 4.660 4.320 -0.003 0.000 0.254 207 K C -0.751 175.839 176.600 -0.017 0.000 1.062 207 K CA -0.702 55.578 56.287 -0.011 0.000 0.884 207 K CB 0.792 33.288 32.500 -0.007 0.000 1.437 207 K HN 0.254 nan 8.250 nan 0.000 0.464 208 D N 2.286 122.671 120.400 -0.025 0.000 2.518 208 D HA 0.161 4.800 4.640 -0.003 0.000 0.230 208 D C -1.542 174.732 176.300 -0.044 0.000 1.138 208 D CA 0.016 53.994 54.000 -0.037 0.000 0.964 208 D CB -0.294 40.478 40.800 -0.047 0.000 1.011 208 D HN 0.488 nan 8.370 nan 0.000 0.517 209 D N -0.463 119.920 120.400 -0.029 0.000 2.615 209 D HA 0.191 4.829 4.640 -0.003 0.000 0.267 209 D C 1.079 177.373 176.300 -0.009 0.000 1.236 209 D CA -0.676 53.311 54.000 -0.022 0.000 0.839 209 D CB 0.434 41.236 40.800 0.003 0.000 1.380 209 D HN 0.002 nan 8.370 nan 0.000 0.433 210 I N -0.001 120.572 120.570 0.004 0.000 2.315 210 I HA -0.110 4.059 4.170 -0.003 0.000 0.248 210 I C 2.053 178.198 176.117 0.047 0.000 1.117 210 I CA 0.708 62.022 61.300 0.022 0.000 1.404 210 I CB -0.239 37.791 38.000 0.050 0.000 1.071 210 I HN 0.393 nan 8.210 nan 0.000 0.419 211 I N 0.138 120.745 120.570 0.061 0.000 2.226 211 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 211 I C 2.567 178.708 176.117 0.039 0.000 1.100 211 I CA 1.273 62.612 61.300 0.065 0.000 1.374 211 I CB -0.283 37.764 38.000 0.078 0.000 1.057 211 I HN 0.160 nan 8.210 nan 0.000 0.413 212 S N 0.572 116.287 115.700 0.025 0.000 2.368 212 S HA -0.184 4.285 4.470 -0.003 0.000 0.225 212 S C 1.925 176.530 174.600 0.008 0.000 1.030 212 S CA 1.273 59.480 58.200 0.012 0.000 0.999 212 S CB -0.176 63.025 63.200 0.003 0.000 0.844 212 S HN 0.392 nan 8.310 nan 0.000 0.459 213 K N 1.005 121.409 120.400 0.006 0.000 2.057 213 K HA 0.028 4.347 4.320 -0.003 0.000 0.207 213 K C 2.008 178.612 176.600 0.007 0.000 1.049 213 K CA 0.940 57.227 56.287 -0.000 0.000 0.931 213 K CB -0.389 32.106 32.500 -0.008 0.000 0.714 213 K HN 0.263 nan 8.250 nan 0.000 0.440 214 L N 0.599 121.835 121.223 0.022 0.000 2.042 214 L HA -0.299 4.039 4.340 -0.003 0.000 0.210 214 L C 2.617 179.500 176.870 0.021 0.000 1.076 214 L CA 1.091 55.948 54.840 0.028 0.000 0.749 214 L CB -0.584 41.506 42.059 0.051 0.000 0.893 214 L HN 0.335 nan 8.230 nan 0.000 0.432 215 C N -0.682 118.630 119.300 0.020 0.000 2.432 215 C HA -0.162 4.296 4.460 -0.003 0.000 0.277 215 C C 3.136 178.131 174.990 0.008 0.000 1.249 215 C CA 1.561 60.588 59.018 0.015 0.000 1.725 215 C CB -1.019 26.728 27.740 0.013 0.000 2.028 215 C HN 0.691 nan 8.230 nan 0.000 0.477 216 T N -0.705 113.852 114.554 0.004 0.000 2.851 216 T HA -0.078 4.270 4.350 -0.003 0.000 0.262 216 T C 1.390 176.089 174.700 -0.002 0.000 1.043 216 T CA 1.493 63.593 62.100 -0.000 0.000 1.140 216 T CB -0.390 68.475 68.868 -0.004 0.000 0.872 216 T HN 0.647 nan 8.240 nan 0.000 0.446 217 E N 0.298 120.495 120.200 -0.004 0.000 2.250 217 E HA 0.055 4.404 4.350 -0.003 0.000 0.192 217 E C 2.297 178.892 176.600 -0.007 0.000 0.986 217 E CA 0.491 56.885 56.400 -0.010 0.000 0.849 217 E CB 0.198 29.887 29.700 -0.018 0.000 0.797 217 E HN 0.440 nan 8.360 nan 0.000 0.482 218 Q N -0.634 119.167 119.800 0.000 0.000 2.586 218 Q HA 0.096 4.435 4.340 -0.003 0.000 0.243 218 Q C 2.342 178.353 176.000 0.018 0.000 0.846 218 Q CA 0.426 56.233 55.803 0.007 0.000 0.959 218 Q CB 0.197 28.938 28.738 0.005 0.000 1.227 218 Q HN 0.110 nan 8.270 nan 0.000 0.611 219 V N 2.210 122.135 119.914 0.019 0.000 2.283 219 V HA -0.180 3.939 4.120 -0.003 0.000 0.243 219 V C 2.257 178.360 176.094 0.016 0.000 1.039 219 V CA 1.792 64.105 62.300 0.020 0.000 1.016 219 V CB -0.445 31.390 31.823 0.020 0.000 0.650 219 V HN 0.259 nan 8.190 nan 0.000 0.449 220 K N 0.106 120.512 120.400 0.011 0.000 2.026 220 K HA -0.136 4.182 4.320 -0.003 0.000 0.208 220 K C -0.083 176.523 176.600 0.009 0.000 1.048 220 K CA 1.794 58.086 56.287 0.008 0.000 0.929 220 K CB -1.276 31.227 32.500 0.004 0.000 0.713 220 K HN 0.448 nan 8.250 nan 0.000 0.439 221 P HA 0.003 nan 4.420 nan 0.000 0.239 221 P C 0.256 177.567 177.300 0.018 0.000 1.184 221 P CA 0.951 64.058 63.100 0.012 0.000 0.760 221 P CB 0.158 31.866 31.700 0.012 0.000 0.884 222 G N -0.340 108.472 108.800 0.020 0.000 2.148 222 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.254 222 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.254 222 G C 1.073 175.995 174.900 0.036 0.000 0.981 222 G CA 0.318 45.433 45.100 0.024 0.000 0.670 222 G HN 0.249 nan 8.290 nan 0.000 0.528 223 N N 0.039 118.765 118.700 0.043 0.000 2.216 223 N HA 0.082 4.820 4.740 -0.003 0.000 0.183 223 N C 1.434 176.993 175.510 0.081 0.000 1.017 223 N CA 1.675 54.768 53.050 0.072 0.000 0.861 223 N CB 0.031 38.560 38.487 0.070 0.000 0.986 223 N HN 0.950 nan 8.380 nan 0.000 0.428 224 I N -2.197 118.408 120.570 0.059 0.000 3.174 224 I HA 0.461 4.629 4.170 -0.003 0.000 0.313 224 I C -1.136 175.007 176.117 0.043 0.000 1.155 224 I CA -1.163 60.172 61.300 0.059 0.000 0.977 224 I CB 2.321 40.359 38.000 0.063 0.000 1.248 224 I HN -0.229 nan 8.210 nan 0.000 0.453 225 D N 1.785 122.209 120.400 0.040 0.000 2.487 225 D HA 0.338 4.977 4.640 -0.003 0.000 0.262 225 D C 0.401 176.719 176.300 0.030 0.000 1.130 225 D CA -0.658 53.360 54.000 0.030 0.000 1.038 225 D CB 1.188 42.003 40.800 0.024 0.000 1.142 225 D HN 0.614 nan 8.370 nan 0.000 0.575 226 K N -0.435 119.979 120.400 0.023 0.000 2.063 226 K HA -0.164 4.155 4.320 -0.003 0.000 0.208 226 K C 1.949 178.564 176.600 0.025 0.000 1.048 226 K CA 1.459 57.759 56.287 0.022 0.000 0.928 226 K CB -0.302 32.205 32.500 0.012 0.000 0.713 226 K HN 0.379 nan 8.250 nan 0.000 0.442 227 S N 1.231 116.943 115.700 0.020 0.000 2.382 227 S HA -0.172 4.297 4.470 -0.003 0.000 0.228 227 S C 1.429 176.048 174.600 0.031 0.000 1.027 227 S CA 1.565 59.775 58.200 0.017 0.000 0.991 227 S CB -0.242 62.963 63.200 0.009 0.000 0.823 227 S HN 0.197 nan 8.310 nan 0.000 0.469 228 D N 1.454 121.879 120.400 0.041 0.000 2.123 228 D HA -0.050 4.589 4.640 -0.003 0.000 0.196 228 D C 2.245 178.590 176.300 0.075 0.000 0.992 228 D CA 1.351 55.387 54.000 0.060 0.000 0.833 228 D CB -0.693 40.145 40.800 0.064 0.000 0.954 228 D HN 0.507 nan 8.370 nan 0.000 0.455 229 A N 0.801 123.661 122.820 0.068 0.000 1.902 229 A HA -0.144 4.175 4.320 -0.003 0.000 0.217 229 A C 2.588 180.229 177.584 0.096 0.000 1.181 229 A CA 1.304 53.388 52.037 0.079 0.000 0.623 229 A CB -0.810 18.226 19.000 0.061 0.000 0.818 229 A HN 0.142 nan 8.150 nan 0.000 0.443 230 V N 0.132 120.094 119.914 0.080 0.000 2.287 230 V HA -0.291 3.827 4.120 -0.003 0.000 0.248 230 V C 2.746 178.916 176.094 0.127 0.000 1.053 230 V CA 2.151 64.506 62.300 0.092 0.000 1.027 230 V CB -0.765 31.085 31.823 0.044 0.000 0.646 230 V HN 0.561 nan 8.190 nan 0.000 0.447 231 Q N -0.706 119.153 119.800 0.098 0.000 2.119 231 Q HA -0.057 4.281 4.340 -0.003 0.000 0.201 231 Q C 2.203 178.301 176.000 0.163 0.000 0.972 231 Q CA 1.584 57.462 55.803 0.125 0.000 0.847 231 Q CB -0.279 28.503 28.738 0.074 0.000 0.903 231 Q HN 0.624 nan 8.270 nan 0.000 0.433 232 I N 0.505 121.162 120.570 0.145 0.000 2.233 232 I HA -0.214 3.955 4.170 -0.003 0.000 0.243 232 I C 2.381 178.601 176.117 0.172 0.000 1.093 232 I CA 0.926 62.322 61.300 0.160 0.000 1.380 232 I CB -0.461 37.655 38.000 0.194 0.000 1.067 232 I HN 0.038 nan 8.210 nan 0.000 0.413 233 A N 0.749 123.678 122.820 0.182 0.000 1.917 233 A HA -0.287 4.031 4.320 -0.003 0.000 0.219 233 A C 2.258 179.963 177.584 0.202 0.000 1.182 233 A CA 1.738 53.890 52.037 0.192 0.000 0.633 233 A CB -1.067 18.049 19.000 0.194 0.000 0.819 233 A HN 0.446 nan 8.150 nan 0.000 0.448 234 F N 0.095 120.088 119.950 0.072 0.000 2.102 234 F HA -0.128 4.397 4.527 -0.002 0.000 0.298 234 F C 1.902 177.708 175.800 0.011 0.000 1.105 234 F CA 1.647 59.677 58.000 0.051 0.000 1.239 234 F CB -0.373 38.654 39.000 0.045 0.000 0.991 234 F HN 0.224 nan 8.300 nan 0.000 0.474 235 L N 0.421 121.670 121.223 0.044 0.000 2.013 235 L HA -0.221 4.118 4.340 -0.003 0.000 0.212 235 L C 2.085 178.870 176.870 -0.141 0.000 1.073 235 L CA 1.913 56.686 54.840 -0.111 0.000 0.753 235 L CB -1.004 40.963 42.059 -0.153 0.000 0.890 235 L HN 0.246 nan 8.230 nan 0.000 0.432 236 L N -1.262 119.939 121.223 -0.037 0.000 2.131 236 L HA -0.189 4.150 4.340 -0.003 0.000 0.210 236 L C 2.461 179.293 176.870 -0.063 0.000 1.092 236 L CA 0.987 55.826 54.840 -0.001 0.000 0.759 236 L CB -0.622 41.522 42.059 0.142 0.000 0.903 236 L HN 0.414 nan 8.230 nan 0.000 0.435 237 L N 0.137 121.283 121.223 -0.130 0.000 2.005 237 L HA -0.121 4.217 4.340 -0.003 0.000 0.207 237 L C 2.337 179.026 176.870 -0.303 0.000 1.072 237 L CA 2.056 56.753 54.840 -0.239 0.000 0.744 237 L CB -0.390 41.511 42.059 -0.265 0.000 0.895 237 L HN 0.151 nan 8.230 nan 0.000 0.433 238 V N -2.902 116.759 119.914 -0.421 0.000 3.235 238 V HA 0.257 4.376 4.120 -0.003 0.000 0.259 238 V C 2.361 178.314 176.094 -0.235 0.000 1.133 238 V CA 0.830 62.899 62.300 -0.385 0.000 1.128 238 V CB -1.212 30.255 31.823 -0.594 0.000 0.757 238 V HN 0.407 nan 8.190 nan 0.000 0.469 239 A N 1.433 124.135 122.820 -0.196 0.000 1.902 239 A HA 0.152 4.471 4.320 -0.003 0.000 0.217 239 A C 2.214 179.746 177.584 -0.088 0.000 1.181 239 A CA 1.975 53.935 52.037 -0.129 0.000 0.623 239 A CB -1.038 17.891 19.000 -0.117 0.000 0.818 239 A HN 0.812 nan 8.150 nan 0.000 0.443 240 G N -1.858 106.895 108.800 -0.078 0.000 3.079 240 G HA2 0.077 4.036 3.960 -0.003 0.000 0.233 240 G HA3 0.077 4.036 3.960 -0.003 0.000 0.233 240 G C 1.061 175.936 174.900 -0.042 0.000 1.062 240 G CA 0.726 45.804 45.100 -0.037 0.000 0.809 240 G HN 0.491 nan 8.290 nan 0.000 0.535 241 N N 1.338 119.990 118.700 -0.081 0.000 2.106 241 N HA -0.012 4.726 4.740 -0.003 0.000 0.188 241 N C 2.424 177.896 175.510 -0.062 0.000 1.029 241 N CA 1.545 54.545 53.050 -0.083 0.000 0.848 241 N CB -0.061 38.345 38.487 -0.134 0.000 1.007 241 N HN 0.188 nan 8.380 nan 0.000 0.423 242 A N 0.167 122.950 122.820 -0.063 0.000 1.969 242 A HA 0.077 4.395 4.320 -0.003 0.000 0.218 242 A C 2.254 179.821 177.584 -0.028 0.000 1.169 242 A CA 1.664 53.674 52.037 -0.045 0.000 0.635 242 A CB -1.025 17.948 19.000 -0.045 0.000 0.810 242 A HN 0.403 nan 8.150 nan 0.000 0.445 243 A N -0.857 121.947 122.820 -0.027 0.000 1.902 243 A HA -0.128 4.191 4.320 -0.003 0.000 0.217 243 A C 2.174 179.762 177.584 0.007 0.000 1.181 243 A CA 1.941 53.968 52.037 -0.016 0.000 0.623 243 A CB -0.467 18.516 19.000 -0.029 0.000 0.818 243 A HN 0.407 nan 8.150 nan 0.000 0.443 244 M N -0.346 119.262 119.600 0.013 0.000 2.117 244 M HA -0.107 4.372 4.480 -0.003 0.000 0.262 244 M C 2.240 178.549 176.300 0.015 0.000 1.065 244 M CA 1.343 56.662 55.300 0.032 0.000 1.114 244 M CB -1.210 31.399 32.600 0.016 0.000 1.361 244 M HN 0.261 nan 8.290 nan 0.000 0.408 245 V N 0.958 120.862 119.914 -0.017 0.000 2.343 245 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 245 V C 2.170 178.271 176.094 0.011 0.000 1.051 245 V CA 1.646 63.929 62.300 -0.028 0.000 1.036 245 V CB -0.945 30.853 31.823 -0.041 0.000 0.654 245 V HN 0.439 nan 8.190 nan 0.000 0.451 246 N N -0.348 118.362 118.700 0.017 0.000 2.166 246 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 246 N C 1.751 177.299 175.510 0.064 0.000 1.019 246 N CA 1.302 54.370 53.050 0.030 0.000 0.856 246 N CB -0.284 38.213 38.487 0.017 0.000 0.993 246 N HN 0.295 nan 8.380 nan 0.000 0.426 247 M N 0.576 120.228 119.600 0.087 0.000 2.175 247 M HA -0.002 4.477 4.480 -0.003 0.000 0.264 247 M C 2.135 178.594 176.300 0.264 0.000 1.063 247 M CA 0.776 56.168 55.300 0.154 0.000 1.119 247 M CB -0.883 31.810 32.600 0.155 0.000 1.377 247 M HN 0.084 nan 8.290 nan 0.000 0.415 248 I N 0.093 120.805 120.570 0.236 0.000 2.179 248 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 248 I C 2.596 178.919 176.117 0.343 0.000 1.088 248 I CA 1.331 62.821 61.300 0.315 0.000 1.357 248 I CB -0.631 37.419 38.000 0.083 0.000 1.051 248 I HN 0.210 nan 8.210 nan 0.000 0.409 249 A N 0.864 123.795 122.820 0.185 0.000 1.902 249 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 249 A C 2.301 179.978 177.584 0.156 0.000 1.181 249 A CA 1.414 53.539 52.037 0.147 0.000 0.623 249 A CB -0.914 18.121 19.000 0.058 0.000 0.818 249 A HN 0.378 nan 8.150 nan 0.000 0.443 250 L N -0.608 120.687 121.223 0.120 0.000 2.083 250 L HA -0.144 4.194 4.340 -0.003 0.000 0.209 250 L C 2.805 179.780 176.870 0.175 0.000 1.083 250 L CA 1.043 55.917 54.840 0.057 0.000 0.752 250 L CB -0.722 41.260 42.059 -0.128 0.000 0.899 250 L HN 0.502 nan 8.230 nan 0.000 0.433 251 G N -0.541 108.439 108.800 0.300 0.000 2.418 251 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.217 251 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.217 251 G C 1.581 176.701 174.900 0.367 0.000 1.158 251 G CA 0.910 46.195 45.100 0.308 0.000 0.771 251 G HN 0.200 nan 8.290 nan 0.000 0.545 252 V N 1.524 121.729 119.914 0.486 0.000 2.343 252 V HA -0.124 3.994 4.120 -0.003 0.000 0.247 252 V C 3.321 179.561 176.094 0.244 0.000 1.051 252 V CA 2.012 64.562 62.300 0.418 0.000 1.036 252 V CB -0.875 31.147 31.823 0.332 0.000 0.654 252 V HN 0.474 nan 8.190 nan 0.000 0.451 253 A N -0.241 122.686 122.820 0.180 0.000 1.902 253 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 253 A C 2.399 180.059 177.584 0.127 0.000 1.181 253 A CA 2.513 54.625 52.037 0.126 0.000 0.623 253 A CB -0.984 18.077 19.000 0.102 0.000 0.818 253 A HN 0.500 nan 8.150 nan 0.000 0.443 254 T N 0.357 114.985 114.554 0.123 0.000 2.821 254 T HA -0.054 4.295 4.350 -0.003 0.000 0.267 254 T C 1.784 176.496 174.700 0.021 0.000 1.046 254 T CA 1.388 63.505 62.100 0.029 0.000 1.139 254 T CB -0.337 68.387 68.868 -0.240 0.000 0.871 254 T HN 0.353 nan 8.240 nan 0.000 0.454 255 L N 0.667 121.902 121.223 0.020 0.000 2.093 255 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 255 L C 2.974 179.848 176.870 0.007 0.000 1.085 255 L CA 1.083 55.901 54.840 -0.036 0.000 0.755 255 L CB -0.557 41.409 42.059 -0.155 0.000 0.904 255 L HN 0.234 nan 8.230 nan 0.000 0.435 256 A N -0.836 122.014 122.820 0.050 0.000 1.969 256 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 256 A C 2.177 179.766 177.584 0.007 0.000 1.169 256 A CA 1.128 53.188 52.037 0.039 0.000 0.635 256 A CB -0.283 18.755 19.000 0.063 0.000 0.810 256 A HN 0.432 nan 8.150 nan 0.000 0.445 257 Q N -0.767 119.034 119.800 0.001 0.000 2.369 257 Q HA -0.082 4.256 4.340 -0.003 0.000 0.206 257 Q C -0.247 175.570 176.000 -0.304 0.000 0.963 257 Q CA 0.888 56.617 55.803 -0.124 0.000 0.894 257 Q CB -0.064 28.601 28.738 -0.122 0.000 0.965 257 Q HN 0.906 nan 8.270 nan 0.000 0.475 258 H N -0.921 118.125 119.070 -0.041 0.000 2.379 258 H HA 0.180 4.734 4.556 -0.003 0.000 0.229 258 H C -1.847 173.463 175.328 -0.030 0.000 1.423 258 H CA -1.608 54.425 56.048 -0.026 0.000 1.375 258 H CB 1.030 30.777 29.762 -0.024 0.000 1.592 258 H HN -0.007 nan 8.280 nan 0.000 0.507 259 P HA -0.207 nan 4.420 nan 0.000 0.217 259 P C 1.415 178.719 177.300 0.007 0.000 1.148 259 P CA 1.381 64.485 63.100 0.006 0.000 0.828 259 P CB 0.435 32.134 31.700 -0.003 0.000 0.783 260 D N -0.587 119.832 120.400 0.032 0.000 2.178 260 D HA -0.174 4.465 4.640 -0.003 0.000 0.202 260 D C 1.844 178.155 176.300 0.018 0.000 0.974 260 D CA 1.255 55.269 54.000 0.023 0.000 0.841 260 D CB -0.469 40.351 40.800 0.035 0.000 0.953 260 D HN 0.166 nan 8.370 nan 0.000 0.478 261 Q N -0.740 119.087 119.800 0.045 0.000 2.137 261 Q HA -0.027 4.311 4.340 -0.003 0.000 0.198 261 Q C 2.055 178.019 176.000 -0.060 0.000 0.960 261 Q CA 0.515 56.339 55.803 0.034 0.000 0.847 261 Q CB -0.075 28.733 28.738 0.116 0.000 0.915 261 Q HN 0.297 nan 8.270 nan 0.000 0.448 262 L N 1.057 122.216 121.223 -0.106 0.000 2.042 262 L HA -0.141 4.197 4.340 -0.003 0.000 0.210 262 L C 2.165 178.918 176.870 -0.194 0.000 1.076 262 L CA 2.088 56.780 54.840 -0.246 0.000 0.749 262 L CB -0.899 41.005 42.059 -0.257 0.000 0.893 262 L HN 0.119 nan 8.230 nan 0.000 0.432 263 A N -1.204 121.556 122.820 -0.100 0.000 1.908 263 A HA -0.274 4.045 4.320 -0.003 0.000 0.218 263 A C 2.200 179.753 177.584 -0.051 0.000 1.181 263 A CA 1.906 53.905 52.037 -0.063 0.000 0.627 263 A CB -0.562 18.420 19.000 -0.029 0.000 0.818 263 A HN 0.663 nan 8.150 nan 0.000 0.445 264 Q N -1.291 118.485 119.800 -0.040 0.000 2.084 264 Q HA -0.135 4.203 4.340 -0.003 0.000 0.202 264 Q C 2.109 178.091 176.000 -0.030 0.000 0.978 264 Q CA 1.440 57.232 55.803 -0.019 0.000 0.844 264 Q CB -0.292 28.448 28.738 0.003 0.000 0.898 264 Q HN 0.594 nan 8.270 nan 0.000 0.426 265 L N 1.181 122.358 121.223 -0.077 0.000 2.093 265 L HA -0.157 4.182 4.340 -0.003 0.000 0.208 265 L C 1.812 178.646 176.870 -0.061 0.000 1.085 265 L CA 1.788 56.575 54.840 -0.088 0.000 0.755 265 L CB -0.153 41.771 42.059 -0.225 0.000 0.904 265 L HN -0.016 nan 8.230 nan 0.000 0.435 266 K N -0.574 119.769 120.400 -0.095 0.000 2.148 266 K HA -0.041 4.277 4.320 -0.003 0.000 0.204 266 K C 1.919 178.518 176.600 -0.001 0.000 1.050 266 K CA 1.160 57.428 56.287 -0.031 0.000 0.942 266 K CB -0.254 32.224 32.500 -0.037 0.000 0.724 266 K HN 0.465 nan 8.250 nan 0.000 0.446 267 A N 1.187 124.001 122.820 -0.009 0.000 2.123 267 A HA -0.048 4.270 4.320 -0.003 0.000 0.214 267 A C 0.699 178.291 177.584 0.014 0.000 1.152 267 A CA 0.677 52.717 52.037 0.005 0.000 0.728 267 A CB 0.033 19.035 19.000 0.003 0.000 0.814 267 A HN 0.221 nan 8.150 nan 0.000 0.464 268 N N -1.227 117.483 118.700 0.016 0.000 2.732 268 N HA 0.254 4.992 4.740 -0.003 0.000 0.247 268 N C -2.846 172.689 175.510 0.041 0.000 1.305 268 N CA -1.579 51.488 53.050 0.029 0.000 0.762 268 N CB 1.162 39.667 38.487 0.030 0.000 1.361 268 N HN -0.201 nan 8.380 nan 0.000 0.545 269 P HA -0.031 nan 4.420 nan 0.000 0.223 269 P C 0.778 178.127 177.300 0.081 0.000 1.144 269 P CA 0.919 64.061 63.100 0.070 0.000 0.783 269 P CB 0.350 32.089 31.700 0.065 0.000 0.771 270 S N -0.778 114.962 115.700 0.067 0.000 2.507 270 S HA 0.007 4.475 4.470 -0.003 0.000 0.235 270 S C 1.490 176.142 174.600 0.087 0.000 0.988 270 S CA 0.626 58.868 58.200 0.071 0.000 0.944 270 S CB -0.847 62.386 63.200 0.054 0.000 0.762 270 S HN 0.226 nan 8.310 nan 0.000 0.526 271 L N 0.744 122.023 121.223 0.094 0.000 2.610 271 L HA 0.075 4.414 4.340 -0.003 0.000 0.232 271 L C 2.482 179.458 176.870 0.178 0.000 1.149 271 L CA 0.343 55.255 54.840 0.119 0.000 0.872 271 L CB -0.656 41.464 42.059 0.102 0.000 0.992 271 L HN 0.293 nan 8.230 nan 0.000 0.447 272 A N 1.185 124.117 122.820 0.186 0.000 1.902 272 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 272 A C -0.033 177.720 177.584 0.282 0.000 1.181 272 A CA 1.391 53.598 52.037 0.282 0.000 0.623 272 A CB -1.526 17.640 19.000 0.276 0.000 0.818 272 A HN 0.266 nan 8.150 nan 0.000 0.443 273 P HA -0.243 nan 4.420 nan 0.000 0.216 273 P C 1.642 179.009 177.300 0.112 0.000 1.153 273 P CA 1.822 65.002 63.100 0.133 0.000 0.858 273 P CB -0.202 31.547 31.700 0.081 0.000 0.789 274 Q N -1.723 118.159 119.800 0.136 0.000 2.172 274 Q HA -0.151 4.187 4.340 -0.003 0.000 0.200 274 Q C 2.096 178.198 176.000 0.169 0.000 0.964 274 Q CA 0.971 56.859 55.803 0.141 0.000 0.855 274 Q CB -1.349 27.493 28.738 0.174 0.000 0.918 274 Q HN 0.177 nan 8.270 nan 0.000 0.444 275 F N 2.268 122.273 119.950 0.091 0.000 2.095 275 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 275 F C 1.980 177.842 175.800 0.102 0.000 1.104 275 F CA 1.392 59.446 58.000 0.090 0.000 1.232 275 F CB -0.259 38.781 39.000 0.066 0.000 0.987 275 F HN -0.114 nan 8.300 nan 0.000 0.475 276 V N 0.552 120.475 119.914 0.015 0.000 2.407 276 V HA -0.235 3.884 4.120 -0.003 0.000 0.248 276 V C 2.466 178.530 176.094 -0.051 0.000 1.055 276 V CA 2.014 64.294 62.300 -0.033 0.000 1.049 276 V CB -0.648 31.288 31.823 0.188 0.000 0.662 276 V HN 0.294 nan 8.190 nan 0.000 0.455 277 E N 0.022 120.194 120.200 -0.046 0.000 2.051 277 E HA -0.251 4.097 4.350 -0.003 0.000 0.192 277 E C 2.230 178.848 176.600 0.030 0.000 0.991 277 E CA 1.573 57.897 56.400 -0.126 0.000 0.799 277 E CB -0.189 29.262 29.700 -0.416 0.000 0.748 277 E HN 0.667 nan 8.360 nan 0.000 0.449 278 E N 0.781 121.035 120.200 0.091 0.000 2.077 278 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 278 E C 2.068 178.583 176.600 -0.141 0.000 0.989 278 E CA 0.517 56.878 56.400 -0.066 0.000 0.800 278 E CB -0.357 28.986 29.700 -0.595 0.000 0.746 278 E HN 0.126 nan 8.360 nan 0.000 0.452 279 L N -0.097 121.024 121.223 -0.170 0.000 2.042 279 L HA -0.170 4.169 4.340 -0.003 0.000 0.210 279 L C 2.089 179.016 176.870 0.094 0.000 1.076 279 L CA 1.764 56.612 54.840 0.013 0.000 0.749 279 L CB -0.592 41.275 42.059 -0.319 0.000 0.893 279 L HN 0.302 nan 8.230 nan 0.000 0.432 280 C N -0.829 118.503 119.300 0.054 0.000 2.448 280 C HA -0.016 4.442 4.460 -0.003 0.000 0.280 280 C C 2.828 177.833 174.990 0.025 0.000 1.398 280 C CA 0.615 59.663 59.018 0.049 0.000 1.774 280 C CB -1.138 26.677 27.740 0.126 0.000 1.888 280 C HN 0.547 nan 8.230 nan 0.000 0.519 281 R N -0.455 120.074 120.500 0.048 0.000 2.055 281 R HA -0.092 4.246 4.340 -0.003 0.000 0.226 281 R C 2.262 178.549 176.300 -0.022 0.000 1.135 281 R CA 1.372 57.461 56.100 -0.019 0.000 0.959 281 R CB -0.562 29.705 30.300 -0.055 0.000 0.854 281 R HN 0.558 nan 8.270 nan 0.000 0.431 282 Y N 0.418 120.646 120.300 -0.121 0.000 2.220 282 Y HA -0.085 4.463 4.550 -0.003 0.000 0.291 282 Y C 0.368 176.158 175.900 -0.183 0.000 1.129 282 Y CA 1.252 59.255 58.100 -0.162 0.000 1.161 282 Y CB 0.267 38.661 38.460 -0.110 0.000 0.997 282 Y HN 0.110 nan 8.280 nan 0.000 0.522 283 H N 0.707 119.891 119.070 0.190 0.000 2.690 283 H HA 0.270 4.825 4.556 -0.002 0.000 0.280 283 H C -0.536 174.800 175.328 0.013 0.000 1.138 283 H CA -0.389 55.711 56.048 0.087 0.000 1.241 283 H CB 0.440 30.299 29.762 0.162 0.000 1.394 283 H HN 0.016 nan 8.280 nan 0.000 0.489 284 T N 3.004 117.607 114.554 0.081 0.000 3.176 284 T HA 0.177 4.525 4.350 -0.003 0.000 0.301 284 T C 1.529 176.233 174.700 0.007 0.000 1.115 284 T CA -0.172 61.930 62.100 0.003 0.000 1.027 284 T CB 0.288 69.144 68.868 -0.020 0.000 1.063 284 T HN 0.617 nan 8.240 nan 0.000 0.669 285 A N 2.477 125.289 122.820 -0.012 0.000 2.067 285 A HA 0.087 4.405 4.320 -0.003 0.000 0.219 285 A C 1.586 179.152 177.584 -0.032 0.000 1.158 285 A CA 0.502 52.532 52.037 -0.011 0.000 0.661 285 A CB 0.139 19.130 19.000 -0.015 0.000 0.801 285 A HN 0.571 nan 8.150 nan 0.000 0.452 286 S N -1.132 114.531 115.700 -0.062 0.000 2.653 286 S HA 0.587 5.055 4.470 -0.003 0.000 0.272 286 S C 0.197 174.779 174.600 -0.030 0.000 1.221 286 S CA 0.048 58.220 58.200 -0.046 0.000 1.149 286 S CB 0.891 64.052 63.200 -0.065 0.000 1.029 286 S HN 0.674 nan 8.310 nan 0.000 0.481 287 A N 4.491 127.313 122.820 0.003 0.000 2.431 287 A HA 0.473 4.791 4.320 -0.003 0.000 0.239 287 A C 0.696 178.312 177.584 0.053 0.000 1.230 287 A CA -0.077 51.974 52.037 0.023 0.000 0.928 287 A CB 0.074 19.110 19.000 0.061 0.000 1.006 287 A HN 0.723 nan 8.150 nan 0.000 0.520 288 L N -1.274 119.979 121.223 0.049 0.000 3.122 288 L HA 0.322 4.661 4.340 -0.003 0.000 0.274 288 L C 1.665 178.566 176.870 0.052 0.000 1.222 288 L CA 0.516 55.403 54.840 0.078 0.000 1.028 288 L CB 0.724 42.824 42.059 0.069 0.000 1.386 288 L HN 0.298 nan 8.230 nan 0.000 0.578 289 A N -0.018 122.820 122.820 0.029 0.000 2.220 289 A HA 0.340 4.658 4.320 -0.003 0.000 0.211 289 A C 1.059 178.650 177.584 0.013 0.000 1.176 289 A CA 0.119 52.170 52.037 0.025 0.000 0.834 289 A CB 0.042 19.052 19.000 0.016 0.000 0.868 289 A HN 0.302 nan 8.150 nan 0.000 0.488 290 I N 1.532 122.103 120.570 0.002 0.000 2.257 290 I HA 0.190 4.359 4.170 -0.003 0.000 0.290 290 I C -0.565 175.528 176.117 -0.040 0.000 1.137 290 I CA 0.066 61.356 61.300 -0.017 0.000 1.255 290 I CB 0.053 38.046 38.000 -0.012 0.000 1.485 290 I HN 0.093 nan 8.210 nan 0.000 0.534 291 K N 5.769 126.142 120.400 -0.045 0.000 2.318 291 K HA 0.741 5.059 4.320 -0.003 0.000 0.249 291 K C -0.542 175.992 176.600 -0.111 0.000 0.942 291 K CA -1.062 55.148 56.287 -0.128 0.000 0.808 291 K CB 2.690 35.080 32.500 -0.184 0.000 1.189 291 K HN 0.295 nan 8.250 nan 0.000 0.428 292 R N 0.316 120.697 120.500 -0.199 0.000 2.752 292 R HA 0.391 4.730 4.340 -0.003 0.000 0.271 292 R C -0.735 175.490 176.300 -0.126 0.000 1.026 292 R CA -0.782 55.279 56.100 -0.066 0.000 0.901 292 R CB 1.732 32.016 30.300 -0.026 0.000 1.243 292 R HN 0.896 nan 8.270 nan 0.000 0.463 293 T N -2.331 112.251 114.554 0.047 0.000 2.912 293 T HA 0.740 5.088 4.350 -0.003 0.000 0.288 293 T C -0.073 174.662 174.700 0.059 0.000 1.030 293 T CA -0.779 61.356 62.100 0.058 0.000 1.020 293 T CB 1.897 70.843 68.868 0.129 0.000 1.056 293 T HN 0.601 nan 8.240 nan 0.000 0.480 294 A N 2.185 125.039 122.820 0.057 0.000 2.409 294 A HA 0.360 4.679 4.320 -0.003 0.000 0.267 294 A C 1.251 178.865 177.584 0.050 0.000 1.127 294 A CA -0.628 51.437 52.037 0.046 0.000 0.795 294 A CB 0.057 19.083 19.000 0.044 0.000 1.061 294 A HN 0.968 nan 8.150 nan 0.000 0.502 295 K N 1.019 121.443 120.400 0.041 0.000 2.217 295 K HA -0.038 4.280 4.320 -0.003 0.000 0.202 295 K C 0.465 177.085 176.600 0.034 0.000 1.051 295 K CA 1.545 57.855 56.287 0.039 0.000 0.952 295 K CB 0.097 32.616 32.500 0.032 0.000 0.736 295 K HN 0.955 nan 8.250 nan 0.000 0.453 296 E N 0.035 120.254 120.200 0.031 0.000 2.437 296 E HA 0.186 4.534 4.350 -0.003 0.000 0.280 296 E C -1.666 174.950 176.600 0.026 0.000 1.044 296 E CA -1.019 55.398 56.400 0.028 0.000 0.826 296 E CB 0.722 30.437 29.700 0.024 0.000 1.358 296 E HN -0.240 nan 8.360 nan 0.000 0.459 297 D N 0.498 120.911 120.400 0.020 0.000 2.443 297 D HA 0.294 4.932 4.640 -0.003 0.000 0.239 297 D C -0.856 175.449 176.300 0.008 0.000 1.136 297 D CA 0.186 54.191 54.000 0.009 0.000 0.879 297 D CB 1.534 42.336 40.800 0.004 0.000 1.195 297 D HN 0.292 nan 8.370 nan 0.000 0.443 298 V N 3.158 123.066 119.914 -0.010 0.000 2.808 298 V HA 0.374 4.493 4.120 -0.003 0.000 0.308 298 V C -1.064 174.991 176.094 -0.065 0.000 1.099 298 V CA -0.778 61.530 62.300 0.014 0.000 0.920 298 V CB 1.785 33.663 31.823 0.092 0.000 1.014 298 V HN 0.459 nan 8.190 nan 0.000 0.425 299 M N 7.097 126.646 119.600 -0.084 0.000 2.188 299 M HA 0.581 5.060 4.480 -0.003 0.000 0.357 299 M C -0.859 175.273 176.300 -0.280 0.000 1.204 299 M CA 0.021 55.215 55.300 -0.178 0.000 1.095 299 M CB 1.276 33.787 32.600 -0.149 0.000 1.604 299 M HN 0.458 nan 8.290 nan 0.000 0.464 300 I N 2.903 123.285 120.570 -0.314 0.000 2.468 300 I HA 0.479 4.647 4.170 -0.003 0.000 0.284 300 I C 0.743 176.688 176.117 -0.287 0.000 1.038 300 I CA -0.462 60.622 61.300 -0.361 0.000 1.083 300 I CB 1.324 39.161 38.000 -0.272 0.000 1.223 300 I HN 0.981 nan 8.210 nan 0.000 0.443 301 G N 5.872 114.512 108.800 -0.266 0.000 2.611 301 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.301 301 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.301 301 G C 0.432 175.238 174.900 -0.158 0.000 1.233 301 G CA 0.769 45.762 45.100 -0.178 0.000 0.993 301 G HN 0.876 nan 8.290 nan 0.000 0.553 302 D N 0.973 121.300 120.400 -0.120 0.000 2.336 302 D HA 0.238 4.876 4.640 -0.003 0.000 0.228 302 D C 0.516 176.746 176.300 -0.117 0.000 1.120 302 D CA 0.441 54.384 54.000 -0.096 0.000 0.839 302 D CB 0.181 40.948 40.800 -0.054 0.000 0.932 302 D HN 0.360 nan 8.370 nan 0.000 0.509 303 K N 0.456 120.735 120.400 -0.202 0.000 2.259 303 K HA 0.419 4.737 4.320 -0.003 0.000 0.249 303 K C -0.812 175.575 176.600 -0.355 0.000 0.942 303 K CA -1.161 54.940 56.287 -0.310 0.000 0.816 303 K CB 2.560 34.695 32.500 -0.608 0.000 1.155 303 K HN 0.063 nan 8.250 nan 0.000 0.428 304 L N 2.252 123.290 121.223 -0.308 0.000 2.257 304 L HA 0.280 4.618 4.340 -0.003 0.000 0.290 304 L C -1.007 175.642 176.870 -0.369 0.000 1.044 304 L CA -0.504 54.185 54.840 -0.251 0.000 0.810 304 L CB 1.239 43.235 42.059 -0.106 0.000 1.193 304 L HN 0.277 nan 8.230 nan 0.000 0.425 305 V N 6.519 126.193 119.914 -0.400 0.000 2.364 305 V HA 0.460 4.578 4.120 -0.003 0.000 0.272 305 V C 0.596 176.648 176.094 -0.070 0.000 1.036 305 V CA -0.565 61.514 62.300 -0.370 0.000 0.880 305 V CB 0.814 32.373 31.823 -0.439 0.000 0.991 305 V HN 0.730 nan 8.190 nan 0.000 0.460 306 R N 2.881 123.420 120.500 0.065 0.000 2.528 306 R HA 0.649 4.988 4.340 -0.003 0.000 0.271 306 R C 0.515 176.857 176.300 0.071 0.000 1.056 306 R CA -0.365 55.774 56.100 0.065 0.000 1.117 306 R CB 0.834 31.189 30.300 0.092 0.000 1.085 306 R HN 0.831 nan 8.270 nan 0.000 0.530 307 A N 2.418 125.269 122.820 0.052 0.000 2.598 307 A HA -0.104 4.214 4.320 -0.003 0.000 0.239 307 A C 0.277 177.899 177.584 0.063 0.000 1.032 307 A CA 0.313 52.381 52.037 0.051 0.000 0.760 307 A CB -0.145 18.880 19.000 0.041 0.000 0.946 307 A HN 0.993 nan 8.150 nan 0.000 0.512 308 N N -0.158 118.582 118.700 0.066 0.000 2.878 308 N HA -0.134 4.605 4.740 -0.003 0.000 0.247 308 N C -0.317 175.239 175.510 0.078 0.000 1.021 308 N CA 1.621 54.713 53.050 0.069 0.000 0.873 308 N CB -1.194 37.328 38.487 0.057 0.000 1.128 308 N HN 0.920 nan 8.380 nan 0.000 0.571 309 E N 0.379 120.642 120.200 0.104 0.000 2.242 309 E HA 0.538 4.886 4.350 -0.003 0.000 0.275 309 E C 0.881 177.552 176.600 0.118 0.000 1.002 309 E CA -0.423 56.059 56.400 0.137 0.000 0.841 309 E CB 1.109 30.973 29.700 0.273 0.000 1.109 309 E HN 0.255 nan 8.360 nan 0.000 0.394 310 G N 1.662 110.502 108.800 0.067 0.000 2.425 310 G HA2 0.580 4.538 3.960 -0.003 0.000 0.302 310 G HA3 0.580 4.538 3.960 -0.003 0.000 0.302 310 G C -0.468 174.460 174.900 0.048 0.000 1.159 310 G CA -0.435 44.650 45.100 -0.024 0.000 0.865 310 G HN 0.383 nan 8.290 nan 0.000 0.515 311 I N 0.379 120.926 120.570 -0.040 0.000 2.619 311 I HA 0.378 4.547 4.170 -0.003 0.000 0.292 311 I C -0.905 175.147 176.117 -0.109 0.000 1.100 311 I CA -0.632 60.667 61.300 -0.002 0.000 1.043 311 I CB 2.539 40.555 38.000 0.027 0.000 1.239 311 I HN 0.206 nan 8.210 nan 0.000 0.420 312 I N 4.807 125.310 120.570 -0.112 0.000 2.418 312 I HA 0.592 4.760 4.170 -0.003 0.000 0.287 312 I C -0.080 175.964 176.117 -0.122 0.000 1.008 312 I CA -0.433 60.779 61.300 -0.146 0.000 1.104 312 I CB 1.980 39.837 38.000 -0.238 0.000 1.264 312 I HN 0.628 nan 8.210 nan 0.000 0.438 313 A N 4.192 126.960 122.820 -0.087 0.000 2.267 313 A HA 0.537 4.855 4.320 -0.003 0.000 0.315 313 A C -0.066 177.456 177.584 -0.103 0.000 1.297 313 A CA -0.426 51.561 52.037 -0.084 0.000 0.865 313 A CB 1.012 19.979 19.000 -0.056 0.000 1.165 313 A HN 0.598 nan 8.150 nan 0.000 0.513 314 S N 2.610 118.211 115.700 -0.165 0.000 2.416 314 S HA 0.071 4.539 4.470 -0.003 0.000 0.302 314 S C 1.402 175.872 174.600 -0.217 0.000 1.120 314 S CA -0.432 57.628 58.200 -0.232 0.000 1.067 314 S CB -0.241 62.617 63.200 -0.570 0.000 1.057 314 S HN 0.795 nan 8.310 nan 0.000 0.518 315 N N 5.039 123.660 118.700 -0.131 0.000 2.289 315 N HA -0.219 4.520 4.740 -0.003 0.000 0.184 315 N C 1.503 176.956 175.510 -0.096 0.000 1.016 315 N CA 1.047 54.037 53.050 -0.099 0.000 0.872 315 N CB -0.475 37.979 38.487 -0.054 0.000 0.973 315 N HN 0.805 nan 8.380 nan 0.000 0.433 316 Q N 0.597 120.322 119.800 -0.126 0.000 2.061 316 Q HA -0.137 4.202 4.340 -0.003 0.000 0.204 316 Q C 2.065 177.978 176.000 -0.145 0.000 0.984 316 Q CA 1.978 57.721 55.803 -0.101 0.000 0.846 316 Q CB -0.175 28.549 28.738 -0.024 0.000 0.902 316 Q HN 0.402 nan 8.270 nan 0.000 0.421 317 S N -0.529 114.951 115.700 -0.368 0.000 2.368 317 S HA -0.141 4.327 4.470 -0.003 0.000 0.225 317 S C 1.964 176.514 174.600 -0.084 0.000 1.030 317 S CA 1.197 59.208 58.200 -0.315 0.000 0.999 317 S CB -0.440 62.373 63.200 -0.646 0.000 0.844 317 S HN 0.554 nan 8.310 nan 0.000 0.459 318 A N 1.950 124.728 122.820 -0.070 0.000 1.940 318 A HA -0.117 4.202 4.320 -0.003 0.000 0.219 318 A C 1.940 179.691 177.584 0.279 0.000 1.176 318 A CA 1.858 53.947 52.037 0.086 0.000 0.631 318 A CB -0.888 18.101 19.000 -0.020 0.000 0.814 318 A HN 0.610 nan 8.150 nan 0.000 0.446 319 N N -0.561 118.231 118.700 0.153 0.000 2.512 319 N HA -0.043 4.695 4.740 -0.003 0.000 0.183 319 N C 0.866 176.396 175.510 0.034 0.000 1.073 319 N CA 0.559 53.660 53.050 0.085 0.000 0.911 319 N CB -0.056 38.404 38.487 -0.046 0.000 0.964 319 N HN 0.280 nan 8.380 nan 0.000 0.447 320 R N 0.380 120.933 120.500 0.090 0.000 2.586 320 R HA 0.135 4.474 4.340 -0.003 0.000 0.336 320 R C -0.481 175.905 176.300 0.143 0.000 1.060 320 R CA -0.286 55.862 56.100 0.080 0.000 1.079 320 R CB -0.308 30.008 30.300 0.028 0.000 1.317 320 R HN 0.070 nan 8.270 nan 0.000 0.568 321 D N 2.520 123.054 120.400 0.224 0.000 2.336 321 D HA -0.029 4.610 4.640 -0.003 0.000 0.249 321 D C 1.277 177.634 176.300 0.095 0.000 1.213 321 D CA 0.031 54.114 54.000 0.138 0.000 0.870 321 D CB 1.080 41.957 40.800 0.128 0.000 1.076 321 D HN 0.128 nan 8.370 nan 0.000 0.483 322 E N 3.349 123.583 120.200 0.056 0.000 2.265 322 E HA -0.257 4.091 4.350 -0.003 0.000 0.196 322 E C 1.169 177.751 176.600 -0.030 0.000 0.996 322 E CA 0.843 57.257 56.400 0.023 0.000 0.832 322 E CB -0.178 29.534 29.700 0.020 0.000 0.756 322 E HN 0.738 nan 8.360 nan 0.000 0.491 323 E N 0.756 120.926 120.200 -0.050 0.000 2.274 323 E HA -0.070 4.278 4.350 -0.003 0.000 0.194 323 E C 1.641 178.132 176.600 -0.181 0.000 0.996 323 E CA 0.762 57.108 56.400 -0.091 0.000 0.840 323 E CB 0.388 30.045 29.700 -0.072 0.000 0.772 323 E HN 0.175 nan 8.360 nan 0.000 0.491 324 V N -0.321 119.424 119.914 -0.282 0.000 2.806 324 V HA 0.098 4.216 4.120 -0.003 0.000 0.239 324 V C 0.182 175.870 176.094 -0.677 0.000 1.113 324 V CA 0.504 62.444 62.300 -0.600 0.000 1.137 324 V CB 0.174 31.393 31.823 -1.007 0.000 0.865 324 V HN 0.096 nan 8.190 nan 0.000 0.482 325 F N 1.246 121.126 119.950 -0.117 0.000 2.325 325 F HA 0.423 4.949 4.527 -0.002 0.000 0.369 325 F C 0.438 176.163 175.800 -0.124 0.000 1.095 325 F CA -0.523 57.392 58.000 -0.140 0.000 1.082 325 F CB 0.686 39.603 39.000 -0.137 0.000 1.289 325 F HN 0.001 nan 8.300 nan 0.000 0.462 326 E N 3.161 123.360 120.200 -0.002 0.000 2.452 326 E HA -0.062 4.287 4.350 -0.003 0.000 0.261 326 E C -0.049 176.538 176.600 -0.022 0.000 0.987 326 E CA 0.172 56.556 56.400 -0.027 0.000 0.926 326 E CB 0.154 29.820 29.700 -0.056 0.000 0.934 326 E HN 0.745 nan 8.360 nan 0.000 0.452 327 N N 3.846 122.539 118.700 -0.011 0.000 2.669 327 N HA -0.163 4.575 4.740 -0.003 0.000 0.266 327 N C -2.125 173.388 175.510 0.006 0.000 1.024 327 N CA 0.131 53.178 53.050 -0.004 0.000 0.766 327 N CB -0.298 38.177 38.487 -0.020 0.000 0.898 327 N HN 0.502 nan 8.380 nan 0.000 0.548 328 P HA -0.115 nan 4.420 nan 0.000 0.223 328 P C 0.147 177.481 177.300 0.057 0.000 1.151 328 P CA 1.109 64.236 63.100 0.044 0.000 0.787 328 P CB 0.286 32.035 31.700 0.082 0.000 0.788 329 D N -0.367 120.080 120.400 0.079 0.000 2.339 329 D HA 0.018 4.657 4.640 -0.003 0.000 0.217 329 D C 0.587 177.047 176.300 0.266 0.000 1.050 329 D CA 0.299 54.384 54.000 0.141 0.000 0.856 329 D CB 0.145 40.997 40.800 0.086 0.000 0.922 329 D HN 0.361 nan 8.370 nan 0.000 0.518 330 E N 0.683 120.978 120.200 0.159 0.000 2.200 330 E HA 0.099 4.448 4.350 -0.003 0.000 0.283 330 E C -0.898 175.689 176.600 -0.022 0.000 1.015 330 E CA -0.582 55.876 56.400 0.096 0.000 0.819 330 E CB 0.647 30.355 29.700 0.013 0.000 1.081 330 E HN -0.127 nan 8.360 nan 0.000 0.397 331 F N 5.451 125.207 119.950 -0.323 0.000 2.444 331 F HA 0.251 4.776 4.527 -0.002 0.000 0.360 331 F C -0.418 175.109 175.800 -0.454 0.000 1.106 331 F CA -0.221 57.355 58.000 -0.708 0.000 1.170 331 F CB 0.495 38.721 39.000 -1.290 0.000 1.113 331 F HN 0.386 nan 8.300 nan 0.000 0.521 332 N N 6.988 125.219 118.700 -0.782 0.000 2.581 332 N HA 0.106 4.844 4.740 -0.003 0.000 0.279 332 N C 0.328 175.540 175.510 -0.497 0.000 1.124 332 N CA -0.583 52.192 53.050 -0.459 0.000 0.833 332 N CB 1.050 39.358 38.487 -0.297 0.000 1.338 332 N HN 0.823 nan 8.380 nan 0.000 0.533 333 M N 1.274 120.685 119.600 -0.315 0.000 2.549 333 M HA 0.118 4.596 4.480 -0.003 0.000 0.260 333 M C -0.452 175.841 176.300 -0.012 0.000 1.076 333 M CA 1.352 56.582 55.300 -0.117 0.000 1.090 333 M CB 0.091 32.811 32.600 0.199 0.000 1.418 333 M HN 0.111 nan 8.290 nan 0.000 0.486 334 N N 1.881 120.551 118.700 -0.049 0.000 2.276 334 N HA 0.098 4.837 4.740 -0.003 0.000 0.212 334 N C -0.170 175.295 175.510 -0.075 0.000 1.127 334 N CA -0.005 53.037 53.050 -0.013 0.000 0.834 334 N CB -0.157 38.327 38.487 -0.005 0.000 1.014 334 N HN 0.495 nan 8.380 nan 0.000 0.491 335 R N 1.881 122.260 120.500 -0.201 0.000 2.566 335 R HA -0.079 4.260 4.340 -0.003 0.000 0.273 335 R C 0.248 176.335 176.300 -0.355 0.000 0.981 335 R CA 0.314 56.162 56.100 -0.420 0.000 1.091 335 R CB 0.501 30.286 30.300 -0.858 0.000 0.924 335 R HN -0.059 nan 8.270 nan 0.000 0.411 336 K N 5.128 125.359 120.400 -0.281 0.000 2.273 336 K HA 0.064 4.382 4.320 -0.003 0.000 0.287 336 K C -1.151 175.351 176.600 -0.162 0.000 1.089 336 K CA -0.423 55.792 56.287 -0.120 0.000 0.909 336 K CB 0.468 32.932 32.500 -0.061 0.000 1.123 336 K HN 0.409 nan 8.250 nan 0.000 0.473 337 W N 5.709 127.031 121.300 0.037 0.000 2.261 337 W HA 0.220 4.878 4.660 -0.002 0.000 0.323 337 W C -1.443 175.101 176.519 0.041 0.000 1.243 337 W CA -1.269 56.122 57.345 0.076 0.000 1.210 337 W CB 0.376 29.886 29.460 0.082 0.000 1.149 337 W HN 0.535 nan 8.180 nan 0.000 0.562 338 P HA 0.248 nan 4.420 nan 0.000 0.282 338 P C -1.859 175.500 177.300 0.099 0.000 1.287 338 P CA -1.049 62.088 63.100 0.062 0.000 0.792 338 P CB 0.737 32.357 31.700 -0.134 0.000 1.163 339 P HA -0.025 nan 4.420 nan 0.000 0.223 339 P C 0.109 177.442 177.300 0.055 0.000 1.151 339 P CA 1.016 64.146 63.100 0.050 0.000 0.787 339 P CB 0.245 31.959 31.700 0.023 0.000 0.788 340 Q N 1.127 120.911 119.800 -0.027 0.000 2.314 340 Q HA 0.168 4.507 4.340 -0.003 0.000 0.258 340 Q C -0.159 175.923 176.000 0.137 0.000 0.954 340 Q CA 0.210 55.996 55.803 -0.029 0.000 0.890 340 Q CB -0.182 28.329 28.738 -0.377 0.000 1.210 340 Q HN 0.045 nan 8.270 nan 0.000 0.410 341 D N 4.314 124.882 120.400 0.279 0.000 2.425 341 D HA 0.086 4.724 4.640 -0.003 0.000 0.247 341 D C -2.125 174.501 176.300 0.543 0.000 1.147 341 D CA -1.298 52.923 54.000 0.368 0.000 0.879 341 D CB 0.303 41.350 40.800 0.410 0.000 1.179 341 D HN 0.297 nan 8.370 nan 0.000 0.456 342 P HA 0.047 nan 4.420 nan 0.000 0.269 342 P C 0.082 177.578 177.300 0.326 0.000 1.215 342 P CA -0.080 63.302 63.100 0.470 0.000 0.780 342 P CB 0.842 32.690 31.700 0.246 0.000 0.898 343 L N 1.148 122.511 121.223 0.234 0.000 3.110 343 L HA 0.243 4.581 4.340 -0.003 0.000 0.266 343 L C 2.220 179.136 176.870 0.077 0.000 1.257 343 L CA -0.050 54.883 54.840 0.154 0.000 1.038 343 L CB -0.189 41.889 42.059 0.032 0.000 1.395 343 L HN 0.475 nan 8.230 nan 0.000 0.566 344 G N 0.383 109.210 108.800 0.045 0.000 2.485 344 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.221 344 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.221 344 G C 0.951 175.617 174.900 -0.389 0.000 1.115 344 G CA 0.861 45.850 45.100 -0.183 0.000 0.751 344 G HN 0.354 nan 8.290 nan 0.000 0.567 345 F N 0.825 120.805 119.950 0.049 0.000 2.668 345 F HA 0.441 4.967 4.527 -0.003 0.000 0.301 345 F C 1.575 177.411 175.800 0.061 0.000 1.106 345 F CA 0.085 58.105 58.000 0.034 0.000 1.289 345 F CB 0.629 39.630 39.000 0.001 0.000 1.006 345 F HN 0.391 nan 8.300 nan 0.000 0.535 346 G N 1.124 110.030 108.800 0.176 0.000 2.593 346 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.237 346 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.237 346 G C -1.048 174.042 174.900 0.316 0.000 1.312 346 G CA -0.288 44.924 45.100 0.186 0.000 0.896 346 G HN 0.197 nan 8.290 nan 0.000 0.574 347 F N -0.415 119.571 119.950 0.061 0.000 2.744 347 F HA 0.614 5.139 4.527 -0.002 0.000 0.311 347 F C 0.740 176.571 175.800 0.051 0.000 1.144 347 F CA 1.580 59.609 58.000 0.049 0.000 0.938 347 F CB 1.206 40.214 39.000 0.013 0.000 1.292 347 F HN 2.527 nan 8.300 nan 0.000 0.444 348 G N 3.513 112.042 108.800 -0.452 0.000 2.642 348 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.231 348 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.231 348 G C 0.130 174.966 174.900 -0.107 0.000 1.338 348 G CA 0.119 45.078 45.100 -0.235 0.000 0.883 348 G HN 0.710 nan 8.290 nan 0.000 0.570 349 D N -0.431 119.942 120.400 -0.045 0.000 2.158 349 D HA -0.073 4.565 4.640 -0.003 0.000 0.197 349 D C 1.856 178.168 176.300 0.022 0.000 0.995 349 D CA 1.706 55.692 54.000 -0.023 0.000 0.846 349 D CB -0.235 40.526 40.800 -0.065 0.000 0.941 349 D HN 0.554 nan 8.370 nan 0.000 0.456 350 H N -0.058 119.023 119.070 0.018 0.000 2.539 350 H HA 0.092 4.647 4.556 -0.003 0.000 0.267 350 H C 0.667 176.054 175.328 0.098 0.000 0.982 350 H CA -0.165 55.922 56.048 0.065 0.000 1.146 350 H CB 0.312 30.051 29.762 -0.037 0.000 1.382 350 H HN 0.061 nan 8.280 nan 0.000 0.577 351 R N 1.227 121.812 120.500 0.141 0.000 2.566 351 R HA -0.086 4.252 4.340 -0.003 0.000 0.273 351 R C -0.011 176.348 176.300 0.098 0.000 0.981 351 R CA -0.019 56.148 56.100 0.112 0.000 1.091 351 R CB 0.101 30.421 30.300 0.032 0.000 0.924 351 R HN 0.235 nan 8.270 nan 0.000 0.411 352 C N 6.597 125.977 119.300 0.133 0.000 2.106 352 C HA -0.101 4.358 4.460 -0.003 0.000 0.402 352 C C 2.264 177.239 174.990 -0.024 0.000 1.548 352 C CA 0.038 59.122 59.018 0.109 0.000 1.432 352 C CB -1.592 26.306 27.740 0.264 0.000 2.584 352 C HN 0.976 nan 8.230 nan 0.000 0.604 353 I N 4.971 125.505 120.570 -0.060 0.000 2.423 353 I HA -0.140 4.029 4.170 -0.003 0.000 0.254 353 I C 2.009 177.935 176.117 -0.318 0.000 1.151 353 I CA 1.987 63.166 61.300 -0.201 0.000 1.421 353 I CB 0.083 37.919 38.000 -0.273 0.000 1.079 353 I HN 0.884 nan 8.210 nan 0.000 0.431 354 A N -0.339 122.308 122.820 -0.289 0.000 2.460 354 A HA 0.023 4.342 4.320 -0.003 0.000 0.258 354 A C 1.855 179.348 177.584 -0.152 0.000 1.300 354 A CA -0.023 51.910 52.037 -0.173 0.000 0.913 354 A CB -0.420 18.515 19.000 -0.109 0.000 1.031 354 A HN 0.545 nan 8.150 nan 0.000 0.512 355 E N 0.055 120.027 120.200 -0.380 0.000 2.085 355 E HA -0.270 4.078 4.350 -0.003 0.000 0.194 355 E C 1.425 177.618 176.600 -0.678 0.000 0.994 355 E CA 1.639 57.533 56.400 -0.843 0.000 0.801 355 E CB -0.212 28.919 29.700 -0.949 0.000 0.743 355 E HN 0.763 nan 8.360 nan 0.000 0.453 356 H N 0.014 118.967 119.070 -0.195 0.000 2.357 356 H HA -0.124 4.431 4.556 -0.003 0.000 0.301 356 H C 2.303 177.613 175.328 -0.030 0.000 1.082 356 H CA 1.328 57.314 56.048 -0.104 0.000 1.342 356 H CB -0.467 29.275 29.762 -0.033 0.000 1.389 356 H HN 0.246 nan 8.280 nan 0.000 0.511 357 L N 1.202 122.507 121.223 0.138 0.000 2.017 357 L HA -0.045 4.293 4.340 -0.003 0.000 0.208 357 L C 2.577 179.510 176.870 0.106 0.000 1.073 357 L CA 1.827 56.762 54.840 0.158 0.000 0.745 357 L CB -0.881 41.342 42.059 0.273 0.000 0.894 357 L HN 0.176 nan 8.230 nan 0.000 0.432 358 A N -0.473 122.391 122.820 0.072 0.000 1.883 358 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 358 A C 2.353 180.014 177.584 0.127 0.000 1.186 358 A CA 2.138 54.253 52.037 0.129 0.000 0.624 358 A CB -0.586 18.571 19.000 0.260 0.000 0.822 358 A HN 0.525 nan 8.150 nan 0.000 0.444 359 K N -0.501 119.912 120.400 0.022 0.000 2.097 359 K HA -0.037 4.282 4.320 -0.003 0.000 0.206 359 K C 2.269 178.930 176.600 0.102 0.000 1.049 359 K CA 1.004 57.331 56.287 0.067 0.000 0.933 359 K CB -0.283 32.201 32.500 -0.028 0.000 0.717 359 K HN 0.463 nan 8.250 nan 0.000 0.442 360 A N 1.684 124.554 122.820 0.085 0.000 1.898 360 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 360 A C 1.874 179.509 177.584 0.086 0.000 1.181 360 A CA 1.317 53.406 52.037 0.086 0.000 0.620 360 A CB -0.300 18.747 19.000 0.079 0.000 0.819 360 A HN 0.277 nan 8.150 nan 0.000 0.442 361 E N -0.023 120.227 120.200 0.083 0.000 2.038 361 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 361 E C 1.970 178.619 176.600 0.081 0.000 1.000 361 E CA 1.378 57.810 56.400 0.053 0.000 0.803 361 E CB -0.357 29.366 29.700 0.038 0.000 0.750 361 E HN 0.619 nan 8.360 nan 0.000 0.448 362 L N 0.659 121.981 121.223 0.164 0.000 2.056 362 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 362 L C 2.630 179.718 176.870 0.364 0.000 1.078 362 L CA 1.198 56.216 54.840 0.295 0.000 0.749 362 L CB -0.554 41.736 42.059 0.384 0.000 0.901 362 L HN 0.160 nan 8.230 nan 0.000 0.433 363 T N -1.210 113.506 114.554 0.271 0.000 2.746 363 T HA -0.170 4.178 4.350 -0.003 0.000 0.267 363 T C 1.903 176.722 174.700 0.197 0.000 1.039 363 T CA 1.869 64.127 62.100 0.264 0.000 1.142 363 T CB -0.247 68.728 68.868 0.178 0.000 0.866 363 T HN 0.348 nan 8.240 nan 0.000 0.444 364 T N 1.817 116.443 114.554 0.120 0.000 2.746 364 T HA -0.075 4.273 4.350 -0.003 0.000 0.267 364 T C 2.171 176.895 174.700 0.041 0.000 1.039 364 T CA 0.887 63.026 62.100 0.064 0.000 1.142 364 T CB -0.545 68.337 68.868 0.024 0.000 0.866 364 T HN 0.138 nan 8.240 nan 0.000 0.444 365 V N 0.644 120.558 119.914 -0.001 0.000 2.255 365 V HA -0.129 3.989 4.120 -0.003 0.000 0.247 365 V C 1.989 177.956 176.094 -0.211 0.000 1.051 365 V CA 1.724 63.945 62.300 -0.132 0.000 1.018 365 V CB -0.658 30.963 31.823 -0.337 0.000 0.641 365 V HN 0.490 nan 8.190 nan 0.000 0.445 366 F N 0.493 120.569 119.950 0.210 0.000 2.780 366 F HA -0.026 4.500 4.527 -0.002 0.000 0.299 366 F C 2.315 178.208 175.800 0.155 0.000 1.146 366 F CA 0.809 58.936 58.000 0.210 0.000 1.428 366 F CB -0.166 39.007 39.000 0.289 0.000 1.115 366 F HN 0.263 nan 8.300 nan 0.000 0.583 367 S N -2.431 113.404 115.700 0.224 0.000 2.556 367 S HA 0.053 4.522 4.470 -0.003 0.000 0.216 367 S C 1.276 175.922 174.600 0.077 0.000 0.970 367 S CA 0.582 58.870 58.200 0.147 0.000 0.912 367 S CB -0.182 63.091 63.200 0.121 0.000 0.790 367 S HN 0.174 nan 8.310 nan 0.000 0.504 368 T N 1.453 116.026 114.554 0.032 0.000 3.019 368 T HA 0.274 4.623 4.350 -0.003 0.000 0.247 368 T C 1.331 175.947 174.700 -0.139 0.000 0.992 368 T CA 0.232 62.302 62.100 -0.049 0.000 1.036 368 T CB -0.299 68.533 68.868 -0.059 0.000 1.063 368 T HN 0.220 nan 8.240 nan 0.000 0.476 369 L N 1.179 122.283 121.223 -0.199 0.000 2.042 369 L HA -0.042 4.297 4.340 -0.003 0.000 0.210 369 L C 1.567 178.183 176.870 -0.424 0.000 1.076 369 L CA 1.974 56.550 54.840 -0.441 0.000 0.749 369 L CB -0.743 40.940 42.059 -0.628 0.000 0.893 369 L HN 0.343 nan 8.230 nan 0.000 0.432 370 Y N -1.625 118.643 120.300 -0.052 0.000 2.466 370 Y HA 0.071 4.620 4.550 -0.002 0.000 0.272 370 Y C 2.350 178.228 175.900 -0.037 0.000 1.169 370 Y CA 0.003 58.096 58.100 -0.010 0.000 1.285 370 Y CB -0.038 38.431 38.460 0.014 0.000 1.078 370 Y HN 0.247 nan 8.280 nan 0.000 0.523 371 Q N 0.321 120.136 119.800 0.025 0.000 2.123 371 Q HA -0.115 4.224 4.340 -0.003 0.000 0.196 371 Q C 2.049 177.970 176.000 -0.131 0.000 0.958 371 Q CA 0.972 56.757 55.803 -0.030 0.000 0.841 371 Q CB -0.070 28.648 28.738 -0.032 0.000 0.915 371 Q HN 0.281 nan 8.270 nan 0.000 0.455 372 K N 0.216 120.443 120.400 -0.290 0.000 2.025 372 K HA -0.044 4.275 4.320 -0.003 0.000 0.207 372 K C 0.084 176.315 176.600 -0.616 0.000 1.049 372 K CA 1.025 56.966 56.287 -0.576 0.000 0.933 372 K CB 0.071 32.012 32.500 -0.930 0.000 0.714 372 K HN 0.045 nan 8.250 nan 0.000 0.438 373 F N 0.849 120.703 119.950 -0.160 0.000 2.550 373 F HA 0.302 4.827 4.527 -0.003 0.000 0.348 373 F C -1.830 173.977 175.800 0.013 0.000 1.219 373 F CA -2.054 55.884 58.000 -0.103 0.000 1.203 373 F CB 1.736 40.593 39.000 -0.239 0.000 1.436 373 F HN 0.023 nan 8.300 nan 0.000 0.541 374 P HA -0.096 nan 4.420 nan 0.000 0.226 374 P C 0.254 177.675 177.300 0.202 0.000 1.153 374 P CA 1.221 64.437 63.100 0.194 0.000 0.777 374 P CB 0.380 32.149 31.700 0.116 0.000 0.794 375 D N -0.477 120.044 120.400 0.202 0.000 2.424 375 D HA 0.106 4.745 4.640 -0.003 0.000 0.220 375 D C 0.567 176.969 176.300 0.171 0.000 1.150 375 D CA -0.453 53.643 54.000 0.160 0.000 0.831 375 D CB 0.047 40.919 40.800 0.120 0.000 0.981 375 D HN 0.139 nan 8.370 nan 0.000 0.500 376 L N 1.375 122.731 121.223 0.222 0.000 2.559 376 L HA 0.049 4.388 4.340 -0.003 0.000 0.274 376 L C -0.074 176.895 176.870 0.165 0.000 1.205 376 L CA 0.755 55.696 54.840 0.168 0.000 0.907 376 L CB 0.132 42.241 42.059 0.085 0.000 1.153 376 L HN -0.247 nan 8.230 nan 0.000 0.490 377 K N 3.395 123.854 120.400 0.098 0.000 2.426 377 K HA 0.503 4.822 4.320 -0.003 0.000 0.251 377 K C -1.322 175.306 176.600 0.047 0.000 0.941 377 K CA -1.005 55.326 56.287 0.074 0.000 0.808 377 K CB 2.255 34.779 32.500 0.040 0.000 1.265 377 K HN 0.359 nan 8.250 nan 0.000 0.432 378 V N 2.244 122.187 119.914 0.047 0.000 2.572 378 V HA 0.086 4.204 4.120 -0.003 0.000 0.291 378 V C 0.708 176.804 176.094 0.003 0.000 1.039 378 V CA 0.206 62.520 62.300 0.025 0.000 1.055 378 V CB 1.061 32.901 31.823 0.028 0.000 0.969 378 V HN 0.954 nan 8.190 nan 0.000 0.482 379 A N 5.188 128.001 122.820 -0.012 0.000 2.577 379 A HA 0.570 4.889 4.320 -0.003 0.000 0.280 379 A C 0.221 177.791 177.584 -0.023 0.000 1.331 379 A CA 0.060 52.082 52.037 -0.025 0.000 0.935 379 A CB -0.207 18.768 19.000 -0.043 0.000 1.082 379 A HN 0.990 nan 8.150 nan 0.000 0.525 380 V N -4.862 115.041 119.914 -0.018 0.000 3.078 380 V HA 0.676 4.794 4.120 -0.003 0.000 0.311 380 V C -3.301 172.788 176.094 -0.008 0.000 1.138 380 V CA -2.794 59.497 62.300 -0.016 0.000 1.007 380 V CB 1.211 33.021 31.823 -0.022 0.000 1.045 380 V HN 0.065 nan 8.190 nan 0.000 0.432 381 P HA 0.329 nan 4.420 nan 0.000 0.269 381 P C 0.986 178.293 177.300 0.012 0.000 1.209 381 P CA -0.138 62.965 63.100 0.005 0.000 0.776 381 P CB 0.535 32.239 31.700 0.006 0.000 0.876 382 L N 1.554 122.789 121.223 0.020 0.000 2.191 382 L HA -0.130 4.208 4.340 -0.003 0.000 0.212 382 L C 2.444 179.353 176.870 0.064 0.000 1.103 382 L CA 1.758 56.620 54.840 0.037 0.000 0.769 382 L CB -1.107 40.977 42.059 0.041 0.000 0.908 382 L HN 0.602 nan 8.230 nan 0.000 0.438 383 G N -0.251 108.582 108.800 0.055 0.000 2.470 383 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.220 383 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.220 383 G C 1.497 176.442 174.900 0.075 0.000 1.121 383 G CA 0.397 45.539 45.100 0.070 0.000 0.766 383 G HN 0.170 nan 8.290 nan 0.000 0.553 384 K N 0.098 120.523 120.400 0.043 0.000 2.397 384 K HA 0.298 4.617 4.320 -0.003 0.000 0.202 384 K C 0.582 177.179 176.600 -0.006 0.000 1.022 384 K CA -0.555 55.748 56.287 0.026 0.000 1.141 384 K CB 0.452 32.958 32.500 0.009 0.000 0.857 384 K HN 0.309 nan 8.250 nan 0.000 0.514 385 I N 2.374 122.924 120.570 -0.034 0.000 2.815 385 I HA -0.142 4.027 4.170 -0.003 0.000 0.291 385 I C 0.729 176.702 176.117 -0.239 0.000 1.209 385 I CA 0.022 61.203 61.300 -0.199 0.000 1.431 385 I CB 0.139 37.897 38.000 -0.403 0.000 1.351 385 I HN -0.013 nan 8.210 nan 0.000 0.585 386 N N 6.498 125.058 118.700 -0.233 0.000 2.482 386 N HA 0.163 4.901 4.740 -0.003 0.000 0.242 386 N C -0.978 174.418 175.510 -0.189 0.000 1.100 386 N CA -0.006 52.964 53.050 -0.133 0.000 0.946 386 N CB 0.067 38.509 38.487 -0.075 0.000 1.227 386 N HN 0.228 nan 8.380 nan 0.000 0.508 387 Y N 0.258 120.556 120.300 -0.003 0.000 2.295 387 Y HA 0.194 4.742 4.550 -0.002 0.000 0.331 387 Y C 1.716 177.609 175.900 -0.011 0.000 1.311 387 Y CA -0.620 57.474 58.100 -0.009 0.000 1.430 387 Y CB 0.413 38.869 38.460 -0.007 0.000 1.339 387 Y HN 0.347 nan 8.280 nan 0.000 0.552 388 T N -0.247 114.406 114.554 0.165 0.000 2.795 388 T HA 0.169 4.517 4.350 -0.003 0.000 0.314 388 T C -2.527 172.214 174.700 0.068 0.000 1.069 388 T CA -1.564 60.584 62.100 0.081 0.000 1.071 388 T CB 0.100 69.000 68.868 0.054 0.000 0.988 388 T HN 0.248 nan 8.240 nan 0.000 0.543 389 P HA 0.136 nan 4.420 nan 0.000 0.266 389 P C 0.967 178.269 177.300 0.003 0.000 1.195 389 P CA -0.229 62.880 63.100 0.015 0.000 0.768 389 P CB 0.258 31.957 31.700 -0.003 0.000 0.838 390 L N 1.706 122.925 121.223 -0.005 0.000 2.261 390 L HA -0.168 4.171 4.340 -0.003 0.000 0.216 390 L C 1.709 178.558 176.870 -0.035 0.000 1.114 390 L CA 1.288 56.114 54.840 -0.024 0.000 0.777 390 L CB -0.779 41.262 42.059 -0.030 0.000 0.910 390 L HN 0.515 nan 8.230 nan 0.000 0.440 391 N N -0.019 118.656 118.700 -0.041 0.000 2.314 391 N HA -0.006 4.732 4.740 -0.003 0.000 0.200 391 N C 0.464 175.925 175.510 -0.082 0.000 1.135 391 N CA 0.021 53.030 53.050 -0.069 0.000 0.835 391 N CB 0.247 38.691 38.487 -0.072 0.000 0.989 391 N HN 0.306 nan 8.380 nan 0.000 0.478 392 R N -0.260 120.209 120.500 -0.052 0.000 2.893 392 R HA 0.304 4.642 4.340 -0.003 0.000 0.245 392 R C -0.705 175.581 176.300 -0.024 0.000 1.192 392 R CA -0.882 55.191 56.100 -0.045 0.000 1.077 392 R CB 0.657 30.940 30.300 -0.029 0.000 1.253 392 R HN 0.067 nan 8.270 nan 0.000 0.505 393 D N 1.008 121.399 120.400 -0.015 0.000 2.449 393 D HA -0.032 4.607 4.640 -0.003 0.000 0.236 393 D C -0.201 176.108 176.300 0.016 0.000 1.149 393 D CA 0.251 54.253 54.000 0.005 0.000 0.878 393 D CB 0.957 41.757 40.800 0.000 0.000 1.198 393 D HN 0.036 nan 8.370 nan 0.000 0.446 394 V N 1.388 121.318 119.914 0.028 0.000 2.763 394 V HA 0.483 4.602 4.120 -0.003 0.000 0.306 394 V C 0.660 176.778 176.094 0.040 0.000 1.059 394 V CA 1.019 63.340 62.300 0.035 0.000 1.138 394 V CB 0.620 32.470 31.823 0.045 0.000 0.940 394 V HN 0.726 nan 8.190 nan 0.000 0.489 395 G N 5.386 114.234 108.800 0.080 0.000 2.441 395 G HA2 0.473 4.432 3.960 -0.003 0.000 0.294 395 G HA3 0.473 4.432 3.960 -0.003 0.000 0.294 395 G C -1.787 173.187 174.900 0.124 0.000 1.393 395 G CA -0.720 44.423 45.100 0.072 0.000 0.796 395 G HN 0.766 nan 8.290 nan 0.000 0.494 396 I N 0.642 121.230 120.570 0.030 0.000 2.533 396 I HA 0.276 4.445 4.170 -0.003 0.000 0.290 396 I C 0.960 177.050 176.117 -0.045 0.000 1.056 396 I CA -0.866 60.398 61.300 -0.060 0.000 1.057 396 I CB 2.361 40.279 38.000 -0.137 0.000 1.240 396 I HN 0.288 nan 8.210 nan 0.000 0.423 397 V N 3.451 123.333 119.914 -0.053 0.000 2.346 397 V HA -0.066 4.052 4.120 -0.003 0.000 0.244 397 V C 0.469 176.540 176.094 -0.039 0.000 1.037 397 V CA 1.434 63.713 62.300 -0.034 0.000 1.029 397 V CB -0.503 31.304 31.823 -0.026 0.000 0.663 397 V HN 0.906 nan 8.190 nan 0.000 0.454 398 D N -1.149 119.217 120.400 -0.056 0.000 2.661 398 D HA 0.429 5.068 4.640 -0.003 0.000 0.228 398 D C -1.538 174.724 176.300 -0.063 0.000 1.210 398 D CA -0.557 53.416 54.000 -0.045 0.000 0.826 398 D CB 2.954 43.734 40.800 -0.034 0.000 1.542 398 D HN 0.050 nan 8.370 nan 0.000 0.447 399 L N 1.158 122.357 121.223 -0.040 0.000 2.563 399 L HA 0.366 4.704 4.340 -0.003 0.000 0.259 399 L C -2.939 173.920 176.870 -0.019 0.000 1.034 399 L CA -1.265 53.550 54.840 -0.040 0.000 0.899 399 L CB 1.806 43.849 42.059 -0.027 0.000 1.159 399 L HN 0.133 nan 8.230 nan 0.000 0.456 400 P HA 0.227 nan 4.420 nan 0.000 0.267 400 P C -1.029 176.263 177.300 -0.014 0.000 1.205 400 P CA 0.130 63.218 63.100 -0.021 0.000 0.765 400 P CB 0.829 32.512 31.700 -0.029 0.000 0.828 401 V N 2.465 122.374 119.914 -0.008 0.000 3.078 401 V HA 0.748 4.866 4.120 -0.003 0.000 0.311 401 V C -0.362 175.707 176.094 -0.043 0.000 1.138 401 V CA -1.027 61.273 62.300 -0.000 0.000 1.007 401 V CB 2.447 34.288 31.823 0.029 0.000 1.045 401 V HN 0.433 nan 8.190 nan 0.000 0.432 402 I N 0.559 121.086 120.570 -0.072 0.000 3.108 402 I HA 0.957 5.126 4.170 -0.003 0.000 0.312 402 I C -0.838 175.186 176.117 -0.155 0.000 1.095 402 I CA -0.843 60.309 61.300 -0.247 0.000 1.000 402 I CB 1.986 39.855 38.000 -0.217 0.000 1.229 402 I HN 1.052 nan 8.210 nan 0.000 0.454 403 F N 0.000 119.828 119.950 -0.204 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.868 58.000 -0.219 0.000 1.383 403 F CB 0.000 38.641 39.000 -0.598 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574