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 2jbm_1_A DATA FIRST_RESID 3 DATA SEQUENCE MDAEGLALLL PPVTLAALVD SWLREDCPGL NYAALVSGAG PSQAALWAKS DATA SEQUENCE PGVLAGQPFF DAIFTQLNCQ VSWFLPEGSK LVPVARVAEV RGPAHCLLLG DATA SEQUENCE ERVALNTLAR CSGIASAAAA AVEAARGAGW TGHVAGTRKT TPGFRLVEKY DATA SEQUENCE GLLVGGAASH RYDLGGLVMV KDNHVVAAGG VEKAVRAARQ AADFALKVEV DATA SEQUENCE ECSSLQEAVQ AAEAGADLVL LDNFKPEELH PTATVLKAQF PSVAVEASGG DATA SEQUENCE ITLDNLPQFC GPHIDVISMG MLTQAAPALD FSLKLFAKEV 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.269 176.300 -0.052 0.000 1.140 3 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 3 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 4 D N 1.872 122.248 120.400 -0.041 0.000 2.658 4 D HA 0.262 4.902 4.640 -0.000 0.000 0.230 4 D C 1.068 177.341 176.300 -0.045 0.000 1.118 4 D CA 0.954 54.931 54.000 -0.039 0.000 0.848 4 D CB 0.921 41.704 40.800 -0.028 0.000 1.160 4 D HN 0.571 nan 8.370 nan 0.000 0.497 5 A N 4.117 126.904 122.820 -0.056 0.000 1.948 5 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 5 A C 1.878 179.431 177.584 -0.051 0.000 1.177 5 A CA 1.691 53.683 52.037 -0.075 0.000 0.636 5 A CB -0.521 18.429 19.000 -0.083 0.000 0.815 5 A HN 0.834 nan 8.150 nan 0.000 0.449 6 E N -0.933 119.243 120.200 -0.041 0.000 2.204 6 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 6 E C 1.894 178.483 176.600 -0.018 0.000 0.989 6 E CA 0.651 57.030 56.400 -0.035 0.000 0.824 6 E CB -0.271 29.408 29.700 -0.034 0.000 0.756 6 E HN 0.624 nan 8.360 nan 0.000 0.477 7 G N 0.683 109.475 108.800 -0.014 0.000 2.813 7 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.209 7 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.209 7 G C 1.392 176.300 174.900 0.014 0.000 1.150 7 G CA -0.130 44.966 45.100 -0.006 0.000 0.785 7 G HN 0.055 nan 8.290 nan 0.000 0.535 8 L N 0.954 122.199 121.223 0.036 0.000 2.201 8 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 8 L C 3.081 180.078 176.870 0.212 0.000 1.105 8 L CA 1.486 56.386 54.840 0.100 0.000 0.775 8 L CB -1.258 40.819 42.059 0.030 0.000 0.913 8 L HN 0.329 nan 8.230 nan 0.000 0.440 9 A N 0.047 122.957 122.820 0.149 0.000 2.070 9 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 9 A C 2.276 179.822 177.584 -0.063 0.000 1.159 9 A CA 0.959 52.992 52.037 -0.007 0.000 0.656 9 A CB -0.510 18.439 19.000 -0.085 0.000 0.800 9 A HN 0.417 nan 8.150 nan 0.000 0.453 10 L N -0.803 120.407 121.223 -0.021 0.000 2.362 10 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 10 L C 2.054 178.903 176.870 -0.035 0.000 1.134 10 L CA 0.514 55.333 54.840 -0.035 0.000 0.807 10 L CB -0.541 41.505 42.059 -0.021 0.000 0.927 10 L HN 0.386 nan 8.230 nan 0.000 0.447 11 L N -0.090 121.127 121.223 -0.009 0.000 2.362 11 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 11 L C 0.687 177.529 176.870 -0.047 0.000 1.134 11 L CA 0.547 55.382 54.840 -0.008 0.000 0.807 11 L CB -0.133 41.961 42.059 0.058 0.000 0.927 11 L HN 0.236 nan 8.230 nan 0.000 0.447 12 L N 1.044 122.206 121.223 -0.101 0.000 2.264 12 L HA 0.349 4.689 4.340 -0.000 0.000 0.287 12 L C -2.176 174.609 176.870 -0.141 0.000 1.039 12 L CA -1.992 52.753 54.840 -0.157 0.000 0.829 12 L CB 0.525 42.376 42.059 -0.346 0.000 1.211 12 L HN -0.199 nan 8.230 nan 0.000 0.427 13 P HA 0.095 nan 4.420 nan 0.000 0.268 13 P C -1.903 175.337 177.300 -0.100 0.000 1.204 13 P CA -1.098 61.951 63.100 -0.086 0.000 0.768 13 P CB 0.268 31.929 31.700 -0.065 0.000 0.842 14 P HA -0.104 nan 4.420 nan 0.000 0.219 14 P C 1.168 178.416 177.300 -0.085 0.000 1.150 14 P CA 0.950 63.993 63.100 -0.095 0.000 0.814 14 P CB 0.094 31.750 31.700 -0.074 0.000 0.787 15 V N 0.425 120.297 119.914 -0.071 0.000 2.453 15 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 15 V C 2.576 178.626 176.094 -0.073 0.000 1.048 15 V CA 2.422 64.683 62.300 -0.065 0.000 1.049 15 V CB -1.898 29.895 31.823 -0.051 0.000 0.672 15 V HN 0.173 nan 8.190 nan 0.000 0.457 16 T N 0.626 115.138 114.554 -0.070 0.000 2.746 16 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 16 T C 1.923 176.568 174.700 -0.091 0.000 1.039 16 T CA 1.461 63.521 62.100 -0.065 0.000 1.142 16 T CB -0.286 68.556 68.868 -0.043 0.000 0.866 16 T HN 0.271 nan 8.240 nan 0.000 0.444 17 L N 0.721 121.881 121.223 -0.105 0.000 2.046 17 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 17 L C 3.127 179.894 176.870 -0.172 0.000 1.077 17 L CA 1.354 56.116 54.840 -0.129 0.000 0.747 17 L CB -0.807 41.151 42.059 -0.168 0.000 0.896 17 L HN 0.275 nan 8.230 nan 0.000 0.432 18 A N 0.069 122.807 122.820 -0.137 0.000 1.908 18 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 18 A C 2.520 180.005 177.584 -0.164 0.000 1.181 18 A CA 1.882 53.840 52.037 -0.131 0.000 0.627 18 A CB -0.680 18.264 19.000 -0.092 0.000 0.818 18 A HN 0.426 nan 8.150 nan 0.000 0.445 19 A N -0.844 121.884 122.820 -0.154 0.000 1.898 19 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 19 A C 2.106 179.537 177.584 -0.254 0.000 1.181 19 A CA 1.693 53.636 52.037 -0.156 0.000 0.620 19 A CB -0.600 18.336 19.000 -0.108 0.000 0.819 19 A HN 0.486 nan 8.150 nan 0.000 0.442 20 L N -0.157 120.855 121.223 -0.352 0.000 1.989 20 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 20 L C 2.555 178.736 176.870 -1.149 0.000 1.071 20 L CA 1.822 56.260 54.840 -0.669 0.000 0.749 20 L CB -0.735 40.946 42.059 -0.630 0.000 0.890 20 L HN 0.183 nan 8.230 nan 0.000 0.431 21 V N -0.089 119.303 119.914 -0.871 0.000 2.287 21 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 21 V C 2.273 178.200 176.094 -0.278 0.000 1.053 21 V CA 2.040 64.003 62.300 -0.562 0.000 1.027 21 V CB -0.701 30.976 31.823 -0.243 0.000 0.646 21 V HN 0.467 nan 8.190 nan 0.000 0.447 22 D N 0.181 120.443 120.400 -0.230 0.000 2.123 22 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 22 D C 2.430 178.677 176.300 -0.088 0.000 0.992 22 D CA 1.815 55.741 54.000 -0.123 0.000 0.833 22 D CB -0.400 40.338 40.800 -0.104 0.000 0.954 22 D HN 0.611 nan 8.370 nan 0.000 0.455 23 S N -0.246 115.367 115.700 -0.145 0.000 2.382 23 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 23 S C 1.952 176.622 174.600 0.116 0.000 1.027 23 S CA 0.606 58.782 58.200 -0.040 0.000 0.991 23 S CB -0.642 62.526 63.200 -0.053 0.000 0.823 23 S HN 0.268 nan 8.310 nan 0.000 0.469 24 W N 1.671 122.972 121.300 0.000 0.000 2.381 24 W HA 0.266 4.926 4.660 -0.000 0.000 0.301 24 W C 2.233 178.730 176.519 -0.036 0.000 1.205 24 W CA -0.269 57.067 57.345 -0.014 0.000 1.285 24 W CB -1.305 28.152 29.460 -0.004 0.000 1.133 24 W HN 0.333 nan 8.180 nan 0.000 0.521 25 L N -0.103 121.225 121.223 0.175 0.000 2.093 25 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 25 L C 2.750 179.647 176.870 0.046 0.000 1.085 25 L CA 1.336 56.216 54.840 0.067 0.000 0.755 25 L CB -0.788 41.276 42.059 0.008 0.000 0.904 25 L HN -0.088 nan 8.230 nan 0.000 0.435 26 R N 0.445 120.972 120.500 0.045 0.000 2.081 26 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 26 R C 2.220 178.546 176.300 0.043 0.000 1.131 26 R CA 1.711 57.830 56.100 0.031 0.000 0.960 26 R CB -0.120 30.193 30.300 0.022 0.000 0.856 26 R HN 0.376 nan 8.270 nan 0.000 0.436 27 E N 0.088 120.329 120.200 0.069 0.000 2.085 27 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 27 E C 1.172 177.794 176.600 0.038 0.000 0.994 27 E CA 1.862 58.297 56.400 0.058 0.000 0.801 27 E CB -0.097 29.651 29.700 0.081 0.000 0.743 27 E HN 0.269 nan 8.360 nan 0.000 0.453 28 D N -1.077 119.346 120.400 0.039 0.000 2.289 28 D HA -0.032 4.608 4.640 -0.000 0.000 0.207 28 D C -0.581 175.734 176.300 0.025 0.000 0.966 28 D CA 0.316 54.329 54.000 0.022 0.000 0.868 28 D CB 0.341 41.148 40.800 0.013 0.000 0.943 28 D HN 0.067 nan 8.370 nan 0.000 0.514 29 C N 1.305 120.619 119.300 0.024 0.000 3.362 29 C HA 0.371 4.831 4.460 -0.000 0.000 0.276 29 C C -1.764 173.233 174.990 0.011 0.000 1.102 29 C CA -1.145 57.884 59.018 0.019 0.000 1.361 29 C CB 0.483 28.227 27.740 0.007 0.000 1.822 29 C HN 0.134 nan 8.230 nan 0.000 0.538 30 P HA 0.163 nan 4.420 nan 0.000 0.229 30 P C 0.860 178.161 177.300 0.002 0.000 1.160 30 P CA 1.277 64.385 63.100 0.014 0.000 0.777 30 P CB 0.578 32.292 31.700 0.023 0.000 0.814 31 G N -0.345 108.450 108.800 -0.008 0.000 3.359 31 G HA2 0.452 4.412 3.960 -0.000 0.000 0.187 31 G HA3 0.452 4.412 3.960 -0.000 0.000 0.187 31 G C -0.867 173.969 174.900 -0.106 0.000 1.294 31 G CA -0.502 44.577 45.100 -0.036 0.000 0.769 31 G HN 0.035 nan 8.290 nan 0.000 0.733 32 L N 1.512 122.601 121.223 -0.223 0.000 2.380 32 L HA 0.298 4.638 4.340 -0.000 0.000 0.273 32 L C -0.117 176.453 176.870 -0.501 0.000 1.138 32 L CA -0.550 54.027 54.840 -0.438 0.000 0.832 32 L CB 1.022 42.630 42.059 -0.752 0.000 1.124 32 L HN 0.384 nan 8.230 nan 0.000 0.454 33 N N 1.733 120.244 118.700 -0.315 0.000 3.229 33 N HA 0.096 4.836 4.740 -0.000 0.000 0.275 33 N C 0.631 176.065 175.510 -0.126 0.000 1.225 33 N CA -0.148 52.813 53.050 -0.149 0.000 1.119 33 N CB 0.042 38.511 38.487 -0.030 0.000 1.392 33 N HN 0.375 nan 8.380 nan 0.000 0.520 34 Y N 1.127 121.442 120.300 0.024 0.000 2.139 34 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 34 Y C 2.283 178.196 175.900 0.022 0.000 1.179 34 Y CA 1.701 59.812 58.100 0.018 0.000 1.161 34 Y CB -0.490 37.979 38.460 0.014 0.000 0.970 34 Y HN 0.545 nan 8.280 nan 0.000 0.511 35 A N 0.220 123.149 122.820 0.181 0.000 2.125 35 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 35 A C 2.384 180.024 177.584 0.094 0.000 1.156 35 A CA 1.297 53.406 52.037 0.120 0.000 0.671 35 A CB -1.084 17.979 19.000 0.105 0.000 0.794 35 A HN 0.459 nan 8.150 nan 0.000 0.459 36 A N -0.049 122.823 122.820 0.085 0.000 1.972 36 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 36 A C 1.991 179.586 177.584 0.020 0.000 1.169 36 A CA 1.384 53.471 52.037 0.084 0.000 0.635 36 A CB -0.496 18.551 19.000 0.079 0.000 0.810 36 A HN 0.506 nan 8.150 nan 0.000 0.446 37 L N -0.540 120.696 121.223 0.021 0.000 2.376 37 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 37 L C 2.216 179.097 176.870 0.018 0.000 1.133 37 L CA 0.461 55.305 54.840 0.006 0.000 0.816 37 L CB -0.380 41.695 42.059 0.026 0.000 0.933 37 L HN 0.251 nan 8.230 nan 0.000 0.449 38 V N -0.661 119.276 119.914 0.038 0.000 2.407 38 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 38 V C 2.535 178.649 176.094 0.032 0.000 1.041 38 V CA 1.877 64.199 62.300 0.037 0.000 1.040 38 V CB -0.161 31.690 31.823 0.047 0.000 0.671 38 V HN 0.575 nan 8.190 nan 0.000 0.455 39 S N -0.543 115.182 115.700 0.043 0.000 2.439 39 S HA 0.344 4.814 4.470 -0.000 0.000 0.224 39 S C 1.324 175.942 174.600 0.030 0.000 1.029 39 S CA 0.614 58.841 58.200 0.046 0.000 0.946 39 S CB 0.107 63.351 63.200 0.073 0.000 0.797 39 S HN 1.220 nan 8.310 nan 0.000 0.504 40 G N 1.052 109.854 108.800 0.004 0.000 2.782 40 G HA2 0.132 4.092 3.960 -0.000 0.000 0.228 40 G HA3 0.132 4.092 3.960 -0.000 0.000 0.228 40 G C 0.389 175.279 174.900 -0.017 0.000 1.372 40 G CA -0.217 44.858 45.100 -0.042 0.000 0.862 40 G HN 1.356 nan 8.290 nan 0.000 0.547 41 A N -0.015 122.780 122.820 -0.042 0.000 2.430 41 A HA 0.701 5.021 4.320 -0.000 0.000 0.243 41 A C 1.574 179.212 177.584 0.088 0.000 1.254 41 A CA 1.420 53.507 52.037 0.083 0.000 0.914 41 A CB -0.278 18.697 19.000 -0.042 0.000 0.998 41 A HN 2.394 nan 8.150 nan 0.000 0.515 42 G N 1.171 109.995 108.800 0.039 0.000 2.414 42 G HA2 0.385 4.345 3.960 -0.000 0.000 0.236 42 G HA3 0.385 4.345 3.960 -0.000 0.000 0.236 42 G C -2.773 172.133 174.900 0.011 0.000 1.293 42 G CA -0.591 44.519 45.100 0.017 0.000 0.869 42 G HN 0.153 nan 8.290 nan 0.000 0.556 43 P HA 0.158 nan 4.420 nan 0.000 0.263 43 P C -0.269 176.995 177.300 -0.060 0.000 1.195 43 P CA 0.339 63.422 63.100 -0.028 0.000 0.762 43 P CB 1.004 32.688 31.700 -0.027 0.000 0.799 44 S N 2.312 117.958 115.700 -0.091 0.000 2.661 44 S HA 0.631 5.101 4.470 -0.000 0.000 0.285 44 S C -0.984 173.477 174.600 -0.232 0.000 1.138 44 S CA -0.744 57.364 58.200 -0.153 0.000 0.855 44 S CB 1.662 64.793 63.200 -0.116 0.000 1.136 44 S HN 0.306 nan 8.310 nan 0.000 0.484 45 Q N 0.143 119.704 119.800 -0.399 0.000 2.359 45 Q HA 0.816 5.156 4.340 -0.000 0.000 0.274 45 Q C -1.265 174.367 176.000 -0.613 0.000 1.074 45 Q CA -0.582 54.899 55.803 -0.537 0.000 0.810 45 Q CB 2.239 30.499 28.738 -0.796 0.000 1.342 45 Q HN 0.818 nan 8.270 nan 0.000 0.427 46 A N 0.852 123.535 122.820 -0.227 0.000 2.435 46 A HA 0.929 5.249 4.320 -0.000 0.000 0.304 46 A C -1.354 176.406 177.584 0.293 0.000 1.064 46 A CA -0.584 51.501 52.037 0.079 0.000 0.727 46 A CB 1.496 20.504 19.000 0.014 0.000 1.284 46 A HN 0.719 nan 8.150 nan 0.000 0.415 47 A N 0.977 124.043 122.820 0.411 0.000 2.305 47 A HA 0.649 4.969 4.320 -0.000 0.000 0.322 47 A C -0.687 176.866 177.584 -0.050 0.000 1.187 47 A CA -0.438 51.638 52.037 0.065 0.000 0.825 47 A CB 0.603 19.502 19.000 -0.168 0.000 1.164 47 A HN 1.564 nan 8.150 nan 0.000 0.498 48 L N 2.374 123.465 121.223 -0.219 0.000 2.265 48 L HA 0.663 5.003 4.340 -0.000 0.000 0.288 48 L C -1.364 175.418 176.870 -0.146 0.000 1.058 48 L CA -0.140 54.645 54.840 -0.091 0.000 0.809 48 L CB 0.167 42.091 42.059 -0.224 0.000 1.179 48 L HN 0.665 nan 8.230 nan 0.000 0.429 49 W N 4.596 126.022 121.300 0.211 0.000 2.529 49 W HA 0.737 5.397 4.660 -0.000 0.000 0.321 49 W C -0.256 176.435 176.519 0.286 0.000 1.047 49 W CA -0.763 56.703 57.345 0.201 0.000 1.216 49 W CB 1.828 31.369 29.460 0.134 0.000 1.357 49 W HN 0.708 nan 8.180 nan 0.000 0.489 50 A N 3.170 126.250 122.820 0.433 0.000 2.260 50 A HA 0.470 4.790 4.320 -0.000 0.000 0.308 50 A C 0.331 177.952 177.584 0.061 0.000 1.254 50 A CA -0.578 51.544 52.037 0.142 0.000 0.874 50 A CB 0.613 19.701 19.000 0.147 0.000 1.153 50 A HN 0.836 nan 8.150 nan 0.000 0.527 51 K N 1.020 121.371 120.400 -0.082 0.000 2.358 51 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 51 K C -0.177 176.372 176.600 -0.085 0.000 1.030 51 K CA 0.287 56.552 56.287 -0.037 0.000 1.097 51 K CB 0.742 33.234 32.500 -0.014 0.000 0.862 51 K HN 0.543 nan 8.250 nan 0.000 0.534 52 S N 1.707 117.310 115.700 -0.162 0.000 2.536 52 S HA 0.452 4.922 4.470 -0.000 0.000 0.298 52 S C -2.684 171.860 174.600 -0.094 0.000 1.083 52 S CA -1.407 56.717 58.200 -0.128 0.000 0.995 52 S CB 1.905 65.001 63.200 -0.172 0.000 1.058 52 S HN -0.028 nan 8.310 nan 0.000 0.488 53 P HA 0.612 nan 4.420 nan 0.000 0.276 53 P C 0.307 177.595 177.300 -0.019 0.000 1.244 53 P CA 0.091 63.178 63.100 -0.021 0.000 0.801 53 P CB 0.944 32.639 31.700 -0.008 0.000 1.006 54 G N -0.444 108.357 108.800 0.003 0.000 2.366 54 G HA2 0.185 4.145 3.960 -0.000 0.000 0.190 54 G HA3 0.185 4.145 3.960 -0.000 0.000 0.190 54 G C -1.817 173.103 174.900 0.035 0.000 1.299 54 G CA -0.432 44.678 45.100 0.016 0.000 1.056 54 G HN 0.467 nan 8.290 nan 0.000 0.468 55 V N 0.850 120.794 119.914 0.050 0.000 2.540 55 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 55 V C -0.240 175.913 176.094 0.099 0.000 1.035 55 V CA -0.657 61.675 62.300 0.055 0.000 0.873 55 V CB 1.532 33.372 31.823 0.028 0.000 0.992 55 V HN 0.886 nan 8.190 nan 0.000 0.428 56 L N 4.993 126.277 121.223 0.102 0.000 2.361 56 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 56 L C 0.224 177.123 176.870 0.048 0.000 1.113 56 L CA 0.583 55.500 54.840 0.128 0.000 0.849 56 L CB 0.349 42.460 42.059 0.087 0.000 1.155 56 L HN 0.872 nan 8.230 nan 0.000 0.452 57 A N 3.367 126.237 122.820 0.083 0.000 2.517 57 A HA 0.706 5.026 4.320 -0.000 0.000 0.297 57 A C 0.311 178.004 177.584 0.182 0.000 1.050 57 A CA 0.098 52.189 52.037 0.091 0.000 0.694 57 A CB 1.406 20.445 19.000 0.066 0.000 1.277 57 A HN 1.527 nan 8.150 nan 0.000 0.400 58 G N 0.566 109.557 108.800 0.318 0.000 2.183 58 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.168 58 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.168 58 G C 0.679 175.723 174.900 0.240 0.000 1.008 58 G CA 0.502 45.857 45.100 0.424 0.000 0.677 58 G HN 0.752 nan 8.290 nan 0.000 0.498 59 Q N 0.103 119.846 119.800 -0.094 0.000 2.133 59 Q HA -0.151 4.189 4.340 -0.000 0.000 0.208 59 Q C -0.364 175.631 176.000 -0.008 0.000 0.991 59 Q CA 2.189 57.795 55.803 -0.327 0.000 0.867 59 Q CB -0.550 27.579 28.738 -1.013 0.000 0.911 59 Q HN 0.517 nan 8.270 nan 0.000 0.417 60 P HA -0.144 nan 4.420 nan 0.000 0.218 60 P C 0.602 177.754 177.300 -0.246 0.000 1.149 60 P CA 1.245 64.165 63.100 -0.299 0.000 0.817 60 P CB -0.093 31.204 31.700 -0.670 0.000 0.785 61 F N -2.306 117.675 119.950 0.053 0.000 2.149 61 F HA 0.019 4.546 4.527 -0.000 0.000 0.294 61 F C 2.298 178.253 175.800 0.259 0.000 1.095 61 F CA 0.654 58.747 58.000 0.155 0.000 1.276 61 F CB -1.209 37.928 39.000 0.230 0.000 1.023 61 F HN -0.196 nan 8.300 nan 0.000 0.480 62 F N 1.703 121.874 119.950 0.369 0.000 2.065 62 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 62 F C 2.121 178.140 175.800 0.365 0.000 1.112 62 F CA 1.903 60.119 58.000 0.360 0.000 1.212 62 F CB -0.382 38.903 39.000 0.474 0.000 0.975 62 F HN -0.099 nan 8.300 nan 0.000 0.476 63 D N 0.355 121.133 120.400 0.631 0.000 2.123 63 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 63 D C 2.317 178.747 176.300 0.218 0.000 0.992 63 D CA 1.477 55.740 54.000 0.438 0.000 0.833 63 D CB -0.722 40.290 40.800 0.353 0.000 0.954 63 D HN 0.405 nan 8.370 nan 0.000 0.455 64 A N 0.425 123.323 122.820 0.130 0.000 1.930 64 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 64 A C 2.354 179.943 177.584 0.008 0.000 1.175 64 A CA 0.753 52.813 52.037 0.038 0.000 0.627 64 A CB -0.655 18.336 19.000 -0.015 0.000 0.815 64 A HN 0.175 nan 8.150 nan 0.000 0.443 65 I N -1.657 118.906 120.570 -0.012 0.000 2.127 65 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 65 I C 2.285 178.240 176.117 -0.271 0.000 1.075 65 I CA 1.692 62.883 61.300 -0.180 0.000 1.334 65 I CB -0.407 37.398 38.000 -0.326 0.000 1.040 65 I HN 0.352 nan 8.210 nan 0.000 0.405 66 F N 0.285 120.178 119.950 -0.094 0.000 2.234 66 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 66 F C 2.661 178.424 175.800 -0.061 0.000 1.087 66 F CA 1.321 59.258 58.000 -0.105 0.000 1.340 66 F CB -0.652 38.263 39.000 -0.141 0.000 1.031 66 F HN -0.010 nan 8.300 nan 0.000 0.500 67 T N -0.758 113.870 114.554 0.125 0.000 2.746 67 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 67 T C 1.920 176.632 174.700 0.019 0.000 1.039 67 T CA 1.099 63.236 62.100 0.063 0.000 1.142 67 T CB -0.217 68.679 68.868 0.046 0.000 0.866 67 T HN 0.144 nan 8.240 nan 0.000 0.444 68 Q N 0.593 120.387 119.800 -0.010 0.000 2.291 68 Q HA 0.080 4.420 4.340 -0.000 0.000 0.206 68 Q C 1.787 177.769 176.000 -0.031 0.000 0.976 68 Q CA 0.883 56.667 55.803 -0.033 0.000 0.875 68 Q CB -0.336 28.367 28.738 -0.058 0.000 0.927 68 Q HN 0.510 nan 8.270 nan 0.000 0.450 69 L N 0.649 121.861 121.223 -0.019 0.000 2.741 69 L HA 0.144 4.484 4.340 -0.000 0.000 0.237 69 L C -0.228 176.640 176.870 -0.003 0.000 1.178 69 L CA -0.285 54.543 54.840 -0.021 0.000 0.973 69 L CB -0.062 41.983 42.059 -0.024 0.000 1.255 69 L HN 0.113 nan 8.230 nan 0.000 0.498 70 N N -0.484 118.223 118.700 0.011 0.000 2.735 70 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 70 N C -0.424 175.092 175.510 0.009 0.000 1.083 70 N CA 0.652 53.706 53.050 0.007 0.000 0.703 70 N CB -1.822 36.661 38.487 -0.006 0.000 1.005 70 N HN 0.313 nan 8.380 nan 0.000 0.550 71 C N 0.163 119.490 119.300 0.046 0.000 2.562 71 C HA 0.597 5.057 4.460 -0.000 0.000 0.332 71 C C 0.524 175.516 174.990 0.003 0.000 1.201 71 C CA -0.687 58.336 59.018 0.007 0.000 1.803 71 C CB 2.058 29.810 27.740 0.021 0.000 2.328 71 C HN 0.276 nan 8.230 nan 0.000 0.500 72 Q N 0.468 120.226 119.800 -0.069 0.000 2.377 72 Q HA 0.778 5.118 4.340 -0.000 0.000 0.271 72 Q C -1.220 174.699 176.000 -0.135 0.000 1.077 72 Q CA -0.438 55.332 55.803 -0.055 0.000 0.820 72 Q CB 1.834 30.546 28.738 -0.044 0.000 1.347 72 Q HN 0.523 nan 8.270 nan 0.000 0.444 73 V N 1.089 120.937 119.914 -0.111 0.000 2.487 73 V HA 0.602 4.722 4.120 -0.000 0.000 0.298 73 V C -0.780 175.126 176.094 -0.313 0.000 1.028 73 V CA -0.749 61.386 62.300 -0.274 0.000 0.860 73 V CB 2.065 33.764 31.823 -0.207 0.000 0.991 73 V HN 0.749 nan 8.190 nan 0.000 0.427 74 S N 3.688 119.111 115.700 -0.461 0.000 2.456 74 S HA 0.534 5.003 4.470 -0.000 0.000 0.316 74 S C -1.010 173.104 174.600 -0.810 0.000 1.089 74 S CA -0.530 57.435 58.200 -0.391 0.000 1.101 74 S CB 0.647 63.736 63.200 -0.186 0.000 0.995 74 S HN 0.627 nan 8.310 nan 0.000 0.468 75 W N 2.565 123.636 121.300 -0.382 0.000 2.365 75 W HA 0.444 5.104 4.660 -0.000 0.000 0.316 75 W C 0.149 176.482 176.519 -0.310 0.000 1.164 75 W CA -0.811 56.267 57.345 -0.444 0.000 1.204 75 W CB 0.360 29.689 29.460 -0.217 0.000 1.213 75 W HN 0.654 nan 8.180 nan 0.000 0.539 76 F N 1.602 121.644 119.950 0.154 0.000 2.721 76 F HA 0.360 4.887 4.527 -0.000 0.000 0.301 76 F C 0.303 176.156 175.800 0.088 0.000 1.096 76 F CA -0.379 57.663 58.000 0.071 0.000 1.308 76 F CB -0.481 38.510 39.000 -0.015 0.000 1.086 76 F HN -0.060 nan 8.300 nan 0.000 0.587 77 L N 1.709 123.090 121.223 0.263 0.000 2.401 77 L HA 0.467 4.807 4.340 -0.000 0.000 0.266 77 L C -2.438 174.481 176.870 0.082 0.000 0.991 77 L CA -2.130 52.806 54.840 0.159 0.000 0.818 77 L CB 2.618 44.763 42.059 0.144 0.000 1.321 77 L HN -0.306 nan 8.230 nan 0.000 0.413 78 P HA 0.060 nan 4.420 nan 0.000 0.274 78 P C -0.699 176.535 177.300 -0.110 0.000 1.237 78 P CA -0.401 62.670 63.100 -0.049 0.000 0.793 78 P CB 0.780 32.468 31.700 -0.020 0.000 0.977 79 E N 0.799 120.890 120.200 -0.182 0.000 2.502 79 E HA 0.226 4.576 4.350 -0.000 0.000 0.261 79 E C 1.360 177.904 176.600 -0.093 0.000 0.974 79 E CA 1.666 57.962 56.400 -0.174 0.000 0.936 79 E CB -0.754 28.857 29.700 -0.150 0.000 0.926 79 E HN 0.776 nan 8.360 nan 0.000 0.459 80 G N 2.942 111.698 108.800 -0.074 0.000 2.179 80 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 80 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 80 G C 0.309 175.197 174.900 -0.020 0.000 0.977 80 G CA 0.295 45.366 45.100 -0.049 0.000 0.641 80 G HN 0.608 nan 8.290 nan 0.000 0.533 81 S N 1.376 117.070 115.700 -0.009 0.000 2.568 81 S HA 0.380 4.850 4.470 -0.000 0.000 0.282 81 S C 0.759 175.378 174.600 0.032 0.000 1.338 81 S CA -0.150 58.060 58.200 0.016 0.000 1.045 81 S CB 0.842 64.062 63.200 0.034 0.000 0.873 81 S HN 0.351 nan 8.310 nan 0.000 0.516 82 K N 2.144 122.563 120.400 0.031 0.000 2.401 82 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 82 K C -0.399 176.232 176.600 0.052 0.000 1.018 82 K CA 0.138 56.447 56.287 0.036 0.000 0.981 82 K CB 0.218 32.735 32.500 0.028 0.000 0.933 82 K HN 0.477 nan 8.250 nan 0.000 0.477 83 L N 2.498 123.754 121.223 0.055 0.000 2.295 83 L HA 0.349 4.688 4.340 -0.000 0.000 0.285 83 L C -0.338 176.557 176.870 0.041 0.000 1.035 83 L CA -0.997 53.881 54.840 0.063 0.000 0.806 83 L CB 1.561 43.660 42.059 0.067 0.000 1.214 83 L HN 0.144 nan 8.230 nan 0.000 0.426 84 V N 4.157 124.100 119.914 0.049 0.000 2.325 84 V HA 0.321 4.441 4.120 -0.000 0.000 0.280 84 V C -1.964 174.161 176.094 0.051 0.000 1.016 84 V CA -1.448 60.876 62.300 0.039 0.000 0.818 84 V CB 1.192 33.038 31.823 0.039 0.000 1.019 84 V HN 0.616 nan 8.190 nan 0.000 0.434 85 P HA 0.224 nan 4.420 nan 0.000 0.272 85 P C -0.490 176.844 177.300 0.056 0.000 1.223 85 P CA -0.038 63.092 63.100 0.050 0.000 0.784 85 P CB 1.472 33.179 31.700 0.013 0.000 0.923 86 V N 1.805 121.767 119.914 0.079 0.000 2.407 86 V HA 0.527 4.647 4.120 -0.000 0.000 0.278 86 V C 0.530 176.771 176.094 0.245 0.000 1.037 86 V CA -0.299 62.083 62.300 0.136 0.000 0.900 86 V CB 0.733 32.603 31.823 0.079 0.000 0.983 86 V HN 0.821 nan 8.190 nan 0.000 0.459 87 A N 5.424 128.427 122.820 0.305 0.000 2.371 87 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 87 A C -0.262 177.478 177.584 0.259 0.000 1.068 87 A CA -0.826 51.371 52.037 0.267 0.000 0.744 87 A CB 1.089 20.191 19.000 0.170 0.000 1.239 87 A HN 0.785 nan 8.150 nan 0.000 0.435 88 R N 2.429 122.910 120.500 -0.032 0.000 2.204 88 R HA 0.409 4.749 4.340 -0.000 0.000 0.341 88 R C 0.287 176.514 176.300 -0.122 0.000 1.035 88 R CA 0.037 55.781 56.100 -0.592 0.000 0.887 88 R CB 0.635 30.241 30.300 -1.158 0.000 1.114 88 R HN 0.790 nan 8.270 nan 0.000 0.473 89 V N 0.863 120.735 119.914 -0.070 0.000 3.661 89 V HA 0.559 4.679 4.120 -0.000 0.000 0.271 89 V C 0.276 176.248 176.094 -0.203 0.000 1.315 89 V CA 0.601 62.947 62.300 0.076 0.000 1.072 89 V CB 0.352 32.278 31.823 0.170 0.000 0.830 89 V HN 0.621 nan 8.190 nan 0.000 0.443 90 A N -0.399 122.088 122.820 -0.556 0.000 2.601 90 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 90 A C -1.237 175.858 177.584 -0.815 0.000 1.075 90 A CA -0.666 50.658 52.037 -1.188 0.000 0.671 90 A CB 1.485 19.602 19.000 -1.472 0.000 1.277 90 A HN 0.335 nan 8.150 nan 0.000 0.417 91 E N -0.202 119.516 120.200 -0.802 0.000 2.256 91 E HA 0.614 4.964 4.350 -0.000 0.000 0.267 91 E C -1.406 174.978 176.600 -0.361 0.000 0.892 91 E CA -0.837 55.388 56.400 -0.291 0.000 0.775 91 E CB 2.529 32.259 29.700 0.051 0.000 1.207 91 E HN 0.431 nan 8.360 nan 0.000 0.420 92 V N 2.616 122.363 119.914 -0.279 0.000 2.604 92 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 92 V C -0.362 175.556 176.094 -0.292 0.000 1.043 92 V CA -0.840 61.225 62.300 -0.392 0.000 0.888 92 V CB 1.659 33.072 31.823 -0.683 0.000 0.995 92 V HN 0.592 nan 8.190 nan 0.000 0.429 93 R N 2.238 122.586 120.500 -0.253 0.000 2.686 93 R HA 0.881 5.221 4.340 -0.000 0.000 0.286 93 R C -0.041 176.165 176.300 -0.157 0.000 0.969 93 R CA -0.574 55.418 56.100 -0.180 0.000 0.898 93 R CB 2.375 32.604 30.300 -0.118 0.000 1.183 93 R HN 1.059 nan 8.270 nan 0.000 0.456 94 G N 2.006 110.731 108.800 -0.126 0.000 2.313 94 G HA2 0.198 4.158 3.960 -0.000 0.000 0.296 94 G HA3 0.198 4.158 3.960 -0.000 0.000 0.296 94 G C -3.179 171.685 174.900 -0.061 0.000 1.356 94 G CA -1.032 44.018 45.100 -0.084 0.000 0.833 94 G HN 0.244 nan 8.290 nan 0.000 0.552 95 P HA 0.326 nan 4.420 nan 0.000 0.266 95 P C 1.040 178.354 177.300 0.023 0.000 1.195 95 P CA 0.744 63.862 63.100 0.030 0.000 0.768 95 P CB 1.096 32.850 31.700 0.090 0.000 0.838 96 A N 4.104 126.975 122.820 0.084 0.000 1.892 96 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 96 A C 1.936 179.578 177.584 0.096 0.000 1.188 96 A CA 2.042 54.118 52.037 0.064 0.000 0.631 96 A CB -1.709 17.330 19.000 0.065 0.000 0.822 96 A HN 0.785 nan 8.150 nan 0.000 0.447 97 H N -1.305 117.772 119.070 0.011 0.000 2.457 97 H HA -0.067 4.489 4.556 -0.000 0.000 0.294 97 H C 2.099 177.448 175.328 0.034 0.000 1.064 97 H CA 1.504 57.565 56.048 0.021 0.000 1.330 97 H CB -1.266 28.503 29.762 0.011 0.000 1.395 97 H HN 0.430 nan 8.280 nan 0.000 0.541 98 C N 1.160 120.152 119.300 -0.512 0.000 2.466 98 C HA 0.040 4.500 4.460 -0.000 0.000 0.278 98 C C 3.249 178.228 174.990 -0.019 0.000 1.288 98 C CA 0.298 59.124 59.018 -0.321 0.000 1.722 98 C CB -0.986 26.561 27.740 -0.322 0.000 2.017 98 C HN 0.446 nan 8.230 nan 0.000 0.488 99 L N 0.468 121.699 121.223 0.013 0.000 2.042 99 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 99 L C 2.457 179.435 176.870 0.180 0.000 1.076 99 L CA 1.546 56.454 54.840 0.114 0.000 0.749 99 L CB -0.603 41.439 42.059 -0.027 0.000 0.893 99 L HN 0.393 nan 8.230 nan 0.000 0.432 100 L N -0.985 120.294 121.223 0.093 0.000 2.240 100 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 100 L C 2.439 179.352 176.870 0.073 0.000 1.106 100 L CA 0.175 55.072 54.840 0.094 0.000 0.793 100 L CB -0.300 41.809 42.059 0.082 0.000 0.927 100 L HN 0.256 nan 8.230 nan 0.000 0.446 101 L N 0.429 121.678 121.223 0.044 0.000 2.093 101 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 101 L C 2.211 179.057 176.870 -0.041 0.000 1.085 101 L CA 1.976 56.819 54.840 0.006 0.000 0.755 101 L CB -0.861 41.185 42.059 -0.021 0.000 0.904 101 L HN 0.086 nan 8.230 nan 0.000 0.435 102 G N -1.476 107.287 108.800 -0.061 0.000 2.551 102 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 102 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 102 G C 1.365 176.092 174.900 -0.289 0.000 1.137 102 G CA 0.494 45.382 45.100 -0.352 0.000 0.798 102 G HN 0.522 nan 8.290 nan 0.000 0.536 103 E N 0.528 120.750 120.200 0.037 0.000 2.035 103 E HA -0.315 4.035 4.350 -0.000 0.000 0.204 103 E C 2.453 179.084 176.600 0.051 0.000 1.025 103 E CA 1.618 58.103 56.400 0.141 0.000 0.835 103 E CB -0.105 29.692 29.700 0.161 0.000 0.764 103 E HN 0.278 nan 8.360 nan 0.000 0.457 104 R N 0.142 120.654 120.500 0.021 0.000 2.066 104 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 104 R C 2.335 178.616 176.300 -0.031 0.000 1.131 104 R CA 1.557 57.667 56.100 0.016 0.000 0.955 104 R CB -0.718 29.589 30.300 0.011 0.000 0.851 104 R HN 0.174 nan 8.270 nan 0.000 0.432 105 V N 0.824 120.691 119.914 -0.077 0.000 2.343 105 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 105 V C 2.338 178.361 176.094 -0.117 0.000 1.051 105 V CA 1.991 64.227 62.300 -0.107 0.000 1.036 105 V CB -0.919 30.868 31.823 -0.060 0.000 0.654 105 V HN 0.553 nan 8.190 nan 0.000 0.451 106 A N -0.376 122.329 122.820 -0.193 0.000 1.902 106 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 106 A C 2.207 179.847 177.584 0.093 0.000 1.181 106 A CA 1.768 53.675 52.037 -0.216 0.000 0.623 106 A CB -0.510 18.046 19.000 -0.740 0.000 0.818 106 A HN 0.501 nan 8.150 nan 0.000 0.443 107 L N -0.335 120.969 121.223 0.135 0.000 2.056 107 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 107 L C 2.255 179.224 176.870 0.166 0.000 1.078 107 L CA 1.097 56.073 54.840 0.227 0.000 0.749 107 L CB -0.659 41.542 42.059 0.236 0.000 0.901 107 L HN 0.346 nan 8.230 nan 0.000 0.433 108 N N -0.494 118.241 118.700 0.059 0.000 2.166 108 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 108 N C 1.824 177.328 175.510 -0.011 0.000 1.019 108 N CA 1.823 54.865 53.050 -0.014 0.000 0.856 108 N CB -0.535 37.868 38.487 -0.140 0.000 0.993 108 N HN 0.283 nan 8.380 nan 0.000 0.426 109 T N 1.462 116.010 114.554 -0.010 0.000 2.732 109 T HA -0.044 4.306 4.350 -0.000 0.000 0.261 109 T C 2.011 176.815 174.700 0.173 0.000 1.040 109 T CA 0.454 62.591 62.100 0.062 0.000 1.145 109 T CB -0.428 68.444 68.868 0.006 0.000 0.866 109 T HN 0.046 nan 8.240 nan 0.000 0.427 110 L N 1.356 122.701 121.223 0.204 0.000 2.042 110 L HA -0.006 4.333 4.340 -0.000 0.000 0.210 110 L C 2.633 179.640 176.870 0.228 0.000 1.076 110 L CA 1.811 56.735 54.840 0.140 0.000 0.749 110 L CB -0.906 41.103 42.059 -0.084 0.000 0.893 110 L HN 0.253 nan 8.230 nan 0.000 0.432 111 A N -0.681 122.336 122.820 0.329 0.000 1.902 111 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 111 A C 2.441 180.199 177.584 0.290 0.000 1.181 111 A CA 1.991 54.310 52.037 0.469 0.000 0.623 111 A CB -0.490 18.719 19.000 0.349 0.000 0.818 111 A HN 0.478 nan 8.150 nan 0.000 0.443 112 R N -1.684 118.946 120.500 0.217 0.000 2.075 112 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 112 R C 2.360 178.778 176.300 0.197 0.000 1.114 112 R CA 1.141 57.359 56.100 0.196 0.000 0.972 112 R CB -0.799 29.641 30.300 0.233 0.000 0.869 112 R HN 0.633 nan 8.270 nan 0.000 0.437 113 C N 0.325 119.739 119.300 0.191 0.000 2.413 113 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 113 C C 2.658 177.744 174.990 0.159 0.000 1.236 113 C CA 1.481 60.586 59.018 0.145 0.000 1.735 113 C CB -0.742 27.096 27.740 0.163 0.000 2.031 113 C HN 0.466 nan 8.230 nan 0.000 0.474 114 S N 0.196 116.026 115.700 0.217 0.000 2.383 114 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 114 S C 1.981 176.676 174.600 0.158 0.000 1.026 114 S CA 1.298 59.632 58.200 0.223 0.000 0.981 114 S CB -0.701 62.748 63.200 0.414 0.000 0.818 114 S HN 0.834 nan 8.310 nan 0.000 0.472 115 G N 1.723 110.616 108.800 0.154 0.000 2.440 115 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 115 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 115 G C 1.329 176.272 174.900 0.071 0.000 1.154 115 G CA 0.714 45.872 45.100 0.095 0.000 0.767 115 G HN 0.486 nan 8.290 nan 0.000 0.552 116 I N 1.194 121.811 120.570 0.079 0.000 2.233 116 I HA -0.090 4.080 4.170 -0.000 0.000 0.243 116 I C 3.299 179.438 176.117 0.038 0.000 1.093 116 I CA 0.844 62.177 61.300 0.055 0.000 1.380 116 I CB -0.238 37.797 38.000 0.059 0.000 1.067 116 I HN 0.231 nan 8.210 nan 0.000 0.413 117 A N 0.328 123.172 122.820 0.039 0.000 1.917 117 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 117 A C 2.474 180.070 177.584 0.019 0.000 1.182 117 A CA 2.421 54.467 52.037 0.014 0.000 0.633 117 A CB -0.784 18.222 19.000 0.009 0.000 0.819 117 A HN 0.421 nan 8.150 nan 0.000 0.448 118 S N -0.127 115.594 115.700 0.036 0.000 2.368 118 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 118 S C 2.324 176.937 174.600 0.021 0.000 1.030 118 S CA 1.191 59.409 58.200 0.029 0.000 0.999 118 S CB -0.524 62.695 63.200 0.032 0.000 0.844 118 S HN 0.826 nan 8.310 nan 0.000 0.459 119 A N 1.757 124.591 122.820 0.023 0.000 1.902 119 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 119 A C 2.382 179.975 177.584 0.016 0.000 1.181 119 A CA 1.723 53.771 52.037 0.018 0.000 0.623 119 A CB -1.180 17.832 19.000 0.019 0.000 0.818 119 A HN 0.511 nan 8.150 nan 0.000 0.443 120 A N -0.051 122.778 122.820 0.015 0.000 1.883 120 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 120 A C 2.533 180.125 177.584 0.013 0.000 1.186 120 A CA 2.324 54.368 52.037 0.012 0.000 0.624 120 A CB -1.124 17.878 19.000 0.003 0.000 0.822 120 A HN 1.117 nan 8.150 nan 0.000 0.444 121 A N -0.271 122.555 122.820 0.009 0.000 1.933 121 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 121 A C 2.500 180.095 177.584 0.018 0.000 1.175 121 A CA 2.156 54.199 52.037 0.010 0.000 0.628 121 A CB -0.999 18.004 19.000 0.006 0.000 0.814 121 A HN 1.082 nan 8.150 nan 0.000 0.444 122 A N -0.097 122.734 122.820 0.019 0.000 1.877 122 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 122 A C 2.525 180.125 177.584 0.026 0.000 1.186 122 A CA 2.161 54.211 52.037 0.021 0.000 0.620 122 A CB -1.062 17.948 19.000 0.017 0.000 0.822 122 A HN 1.059 nan 8.150 nan 0.000 0.443 123 A N -0.573 122.263 122.820 0.026 0.000 1.877 123 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 123 A C 2.233 179.853 177.584 0.059 0.000 1.186 123 A CA 1.821 53.878 52.037 0.033 0.000 0.620 123 A CB -1.032 17.983 19.000 0.024 0.000 0.822 123 A HN 0.412 nan 8.150 nan 0.000 0.443 124 V N 0.250 120.201 119.914 0.061 0.000 2.332 124 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 124 V C 2.649 178.790 176.094 0.079 0.000 1.055 124 V CA 2.535 64.883 62.300 0.081 0.000 1.038 124 V CB -0.729 31.121 31.823 0.045 0.000 0.651 124 V HN 0.765 nan 8.190 nan 0.000 0.450 125 E N 0.871 121.103 120.200 0.053 0.000 2.072 125 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 125 E C 2.104 178.738 176.600 0.056 0.000 0.985 125 E CA 1.709 58.138 56.400 0.048 0.000 0.801 125 E CB -0.519 29.201 29.700 0.032 0.000 0.750 125 E HN 0.492 nan 8.360 nan 0.000 0.452 126 A N 0.878 123.730 122.820 0.053 0.000 1.902 126 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 126 A C 2.465 180.092 177.584 0.072 0.000 1.181 126 A CA 2.180 54.247 52.037 0.050 0.000 0.623 126 A CB -1.077 17.944 19.000 0.036 0.000 0.818 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 A N -0.386 122.499 122.820 0.109 0.000 1.877 127 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 127 A C 2.267 179.989 177.584 0.231 0.000 1.186 127 A CA 1.716 53.871 52.037 0.196 0.000 0.620 127 A CB -0.525 18.689 19.000 0.357 0.000 0.822 127 A HN 0.545 nan 8.150 nan 0.000 0.443 128 R N -0.548 120.054 120.500 0.170 0.000 2.091 128 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 128 R C 2.205 178.561 176.300 0.094 0.000 1.136 128 R CA 1.578 57.752 56.100 0.123 0.000 0.959 128 R CB -0.697 29.649 30.300 0.077 0.000 0.856 128 R HN 0.469 nan 8.270 nan 0.000 0.437 129 G N -0.400 108.446 108.800 0.075 0.000 2.448 129 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 129 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 129 G C 1.266 176.199 174.900 0.056 0.000 1.127 129 G CA 0.658 45.790 45.100 0.054 0.000 0.766 129 G HN 0.468 nan 8.290 nan 0.000 0.552 130 A N -0.386 122.480 122.820 0.076 0.000 2.251 130 A HA 0.476 4.796 4.320 -0.000 0.000 0.209 130 A C 1.970 179.612 177.584 0.097 0.000 1.187 130 A CA 1.217 53.295 52.037 0.069 0.000 0.823 130 A CB -0.381 18.650 19.000 0.053 0.000 0.846 130 A HN 1.539 nan 8.150 nan 0.000 0.486 131 G N -2.512 106.356 108.800 0.115 0.000 2.137 131 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.237 131 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.237 131 G C -0.182 174.818 174.900 0.167 0.000 1.002 131 G CA 0.237 45.399 45.100 0.103 0.000 0.702 131 G HN 0.688 nan 8.290 nan 0.000 0.515 132 W N 1.489 122.789 121.300 -0.001 0.000 2.365 132 W HA 0.590 5.250 4.660 -0.000 0.000 0.316 132 W C 1.391 177.920 176.519 0.017 0.000 1.164 132 W CA 0.198 57.545 57.345 0.004 0.000 1.204 132 W CB 1.272 30.745 29.460 0.022 0.000 1.213 132 W HN 0.366 nan 8.180 nan 0.000 0.539 133 T N 1.637 115.907 114.554 -0.472 0.000 3.092 133 T HA 0.351 4.701 4.350 -0.000 0.000 0.258 133 T C 0.712 174.965 174.700 -0.744 0.000 1.031 133 T CA 0.049 61.888 62.100 -0.434 0.000 0.925 133 T CB -0.204 68.511 68.868 -0.254 0.000 1.036 133 T HN 0.448 nan 8.240 nan 0.000 0.544 134 G N 0.362 108.103 108.800 -1.765 0.000 2.588 134 G HA2 0.458 4.418 3.960 -0.000 0.000 0.278 134 G HA3 0.458 4.418 3.960 -0.000 0.000 0.278 134 G C -0.973 173.397 174.900 -0.883 0.000 1.307 134 G CA -0.825 43.201 45.100 -1.789 0.000 1.016 134 G HN 0.664 nan 8.290 nan 0.000 0.503 135 H N -1.512 117.273 119.070 -0.474 0.000 2.476 135 H HA 0.372 4.928 4.556 -0.000 0.000 0.328 135 H C -0.513 174.940 175.328 0.207 0.000 1.073 135 H CA -1.017 54.987 56.048 -0.073 0.000 1.229 135 H CB 2.063 31.781 29.762 -0.074 0.000 1.432 135 H HN 0.158 nan 8.280 nan 0.000 0.477 136 V N 2.673 122.788 119.914 0.334 0.000 2.583 136 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 136 V C 0.309 176.459 176.094 0.093 0.000 1.051 136 V CA -0.155 62.280 62.300 0.225 0.000 1.010 136 V CB 0.884 32.808 31.823 0.168 0.000 0.988 136 V HN 0.894 nan 8.190 nan 0.000 0.478 137 A N 3.685 126.522 122.820 0.028 0.000 2.454 137 A HA 0.911 5.231 4.320 -0.000 0.000 0.302 137 A C 0.174 177.768 177.584 0.017 0.000 1.079 137 A CA -0.051 51.974 52.037 -0.021 0.000 0.731 137 A CB 1.703 20.547 19.000 -0.258 0.000 1.299 137 A HN 0.966 nan 8.150 nan 0.000 0.413 138 G N -0.504 108.336 108.800 0.066 0.000 2.531 138 G HA2 0.665 4.625 3.960 -0.000 0.000 0.281 138 G HA3 0.665 4.625 3.960 -0.000 0.000 0.281 138 G C 0.146 175.113 174.900 0.111 0.000 1.382 138 G CA 0.342 45.484 45.100 0.069 0.000 1.045 138 G HN 1.631 nan 8.290 nan 0.000 0.533 139 T N -4.119 110.480 114.554 0.075 0.000 2.647 139 T HA 0.428 4.778 4.350 -0.000 0.000 0.295 139 T C 0.465 175.174 174.700 0.015 0.000 1.126 139 T CA -0.812 61.329 62.100 0.068 0.000 1.040 139 T CB 1.721 70.616 68.868 0.046 0.000 1.472 139 T HN 0.281 nan 8.240 nan 0.000 0.500 140 R N -0.003 120.496 120.500 -0.002 0.000 2.335 140 R HA 0.212 4.552 4.340 -0.000 0.000 0.223 140 R C 0.235 176.518 176.300 -0.027 0.000 0.940 140 R CA 0.004 56.079 56.100 -0.040 0.000 1.086 140 R CB -0.065 30.213 30.300 -0.036 0.000 1.073 140 R HN 0.412 nan 8.270 nan 0.000 0.504 141 K N 1.605 122.000 120.400 -0.008 0.000 2.480 141 K HA 0.031 4.351 4.320 -0.000 0.000 0.241 141 K C -0.189 176.412 176.600 0.002 0.000 1.261 141 K CA 0.032 56.318 56.287 -0.001 0.000 1.193 141 K CB 0.331 32.834 32.500 0.004 0.000 1.598 141 K HN 0.095 nan 8.250 nan 0.000 0.278 142 T N -2.746 111.806 114.554 -0.004 0.000 2.950 142 T HA 0.263 4.613 4.350 -0.000 0.000 0.288 142 T C 0.342 175.064 174.700 0.036 0.000 1.035 142 T CA -0.923 61.185 62.100 0.014 0.000 1.028 142 T CB 1.537 70.393 68.868 -0.020 0.000 1.109 142 T HN -0.001 nan 8.240 nan 0.000 0.514 143 T N 3.993 118.596 114.554 0.082 0.000 2.853 143 T HA 0.279 4.629 4.350 -0.000 0.000 0.298 143 T C -2.333 172.425 174.700 0.097 0.000 0.978 143 T CA -0.432 61.715 62.100 0.078 0.000 1.152 143 T CB -0.075 68.843 68.868 0.084 0.000 0.914 143 T HN 0.456 nan 8.240 nan 0.000 0.539 144 P HA 0.153 nan 4.420 nan 0.000 0.262 144 P C 1.121 178.487 177.300 0.110 0.000 1.182 144 P CA 0.978 64.116 63.100 0.064 0.000 0.761 144 P CB 0.203 31.926 31.700 0.039 0.000 0.795 145 G N 2.346 111.226 108.800 0.133 0.000 2.225 145 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 145 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 145 G C 0.486 175.582 174.900 0.326 0.000 0.988 145 G CA -0.104 45.113 45.100 0.196 0.000 0.625 145 G HN 0.512 nan 8.290 nan 0.000 0.527 146 F N 1.257 121.250 119.950 0.072 0.000 2.654 146 F HA 0.466 4.993 4.527 -0.000 0.000 0.303 146 F C 1.936 177.757 175.800 0.035 0.000 1.099 146 F CA 0.125 58.163 58.000 0.064 0.000 1.270 146 F CB 0.040 39.025 39.000 -0.026 0.000 1.024 146 F HN 0.181 nan 8.300 nan 0.000 0.548 147 R N -0.198 120.333 120.500 0.051 0.000 2.096 147 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 147 R C 2.019 178.294 176.300 -0.041 0.000 1.127 147 R CA 1.665 57.726 56.100 -0.065 0.000 0.968 147 R CB -0.399 29.791 30.300 -0.183 0.000 0.861 147 R HN 0.380 nan 8.270 nan 0.000 0.440 148 L N 0.524 121.785 121.223 0.064 0.000 2.012 148 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 148 L C 2.119 179.019 176.870 0.050 0.000 1.073 148 L CA 1.601 56.559 54.840 0.197 0.000 0.748 148 L CB -0.388 41.815 42.059 0.239 0.000 0.891 148 L HN 0.036 nan 8.230 nan 0.000 0.431 149 V N -0.364 119.297 119.914 -0.422 0.000 2.295 149 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 149 V C 2.466 178.372 176.094 -0.313 0.000 1.049 149 V CA 2.108 63.946 62.300 -0.771 0.000 1.024 149 V CB -0.734 30.071 31.823 -1.696 0.000 0.648 149 V HN 0.510 nan 8.190 nan 0.000 0.447 150 E N -0.189 119.833 120.200 -0.297 0.000 2.072 150 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 150 E C 2.317 178.927 176.600 0.018 0.000 0.985 150 E CA 0.815 57.163 56.400 -0.086 0.000 0.801 150 E CB -0.137 29.548 29.700 -0.025 0.000 0.750 150 E HN 0.447 nan 8.360 nan 0.000 0.452 151 K N 0.546 120.984 120.400 0.063 0.000 2.097 151 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 151 K C 2.054 178.758 176.600 0.174 0.000 1.050 151 K CA 0.893 57.265 56.287 0.142 0.000 0.938 151 K CB -0.552 32.107 32.500 0.265 0.000 0.718 151 K HN 0.227 nan 8.250 nan 0.000 0.442 152 Y N 1.642 122.014 120.300 0.120 0.000 2.165 152 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 152 Y C 2.233 178.189 175.900 0.094 0.000 1.155 152 Y CA 1.923 60.106 58.100 0.139 0.000 1.164 152 Y CB -0.695 37.932 38.460 0.278 0.000 0.978 152 Y HN 0.098 nan 8.280 nan 0.000 0.513 153 G N 0.445 109.282 108.800 0.062 0.000 2.446 153 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 153 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 153 G C 1.703 176.562 174.900 -0.068 0.000 1.168 153 G CA 1.260 46.348 45.100 -0.020 0.000 0.771 153 G HN 0.465 nan 8.290 nan 0.000 0.551 154 L N -0.128 121.080 121.223 -0.025 0.000 2.012 154 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 154 L C 2.961 179.795 176.870 -0.061 0.000 1.073 154 L CA 0.787 55.615 54.840 -0.020 0.000 0.748 154 L CB -0.432 41.639 42.059 0.020 0.000 0.891 154 L HN 0.199 nan 8.230 nan 0.000 0.431 155 L N -1.130 120.035 121.223 -0.097 0.000 2.046 155 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 155 L C 2.523 179.277 176.870 -0.194 0.000 1.077 155 L CA 0.908 55.669 54.840 -0.132 0.000 0.747 155 L CB -0.544 41.435 42.059 -0.134 0.000 0.896 155 L HN 0.064 nan 8.230 nan 0.000 0.432 156 V N 0.187 119.914 119.914 -0.311 0.000 2.407 156 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 156 V C 2.434 178.446 176.094 -0.137 0.000 1.055 156 V CA 1.955 64.094 62.300 -0.269 0.000 1.049 156 V CB -1.154 30.467 31.823 -0.337 0.000 0.662 156 V HN 0.592 nan 8.190 nan 0.000 0.455 157 G N -1.067 107.672 108.800 -0.101 0.000 2.776 157 G HA2 0.267 4.227 3.960 -0.000 0.000 0.209 157 G HA3 0.267 4.227 3.960 -0.000 0.000 0.209 157 G C 1.252 176.125 174.900 -0.045 0.000 1.145 157 G CA 0.774 45.843 45.100 -0.051 0.000 0.791 157 G HN 1.016 nan 8.290 nan 0.000 0.530 158 G N -1.674 107.087 108.800 -0.066 0.000 2.157 158 G HA2 0.135 4.095 3.960 -0.000 0.000 0.239 158 G HA3 0.135 4.095 3.960 -0.000 0.000 0.239 158 G C 0.458 175.321 174.900 -0.062 0.000 0.982 158 G CA 0.317 45.378 45.100 -0.065 0.000 0.650 158 G HN 1.298 nan 8.290 nan 0.000 0.527 159 A N -0.114 122.680 122.820 -0.042 0.000 2.264 159 A HA 0.955 5.274 4.320 -0.000 0.000 0.304 159 A C 0.770 178.339 177.584 -0.025 0.000 1.100 159 A CA 0.664 52.689 52.037 -0.021 0.000 0.839 159 A CB 0.895 19.900 19.000 0.008 0.000 1.121 159 A HN 2.025 nan 8.150 nan 0.000 0.496 160 A N 0.448 123.268 122.820 -0.000 0.000 2.363 160 A HA 0.485 4.805 4.320 -0.000 0.000 0.270 160 A C 1.357 179.002 177.584 0.101 0.000 1.121 160 A CA 0.201 52.265 52.037 0.044 0.000 0.800 160 A CB -0.052 19.001 19.000 0.089 0.000 1.052 160 A HN 1.600 nan 8.150 nan 0.000 0.493 161 S N 1.867 117.643 115.700 0.126 0.000 2.368 161 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 161 S C 1.054 175.800 174.600 0.244 0.000 1.029 161 S CA 1.353 59.655 58.200 0.170 0.000 0.988 161 S CB -0.648 62.674 63.200 0.204 0.000 0.838 161 S HN 1.376 nan 8.310 nan 0.000 0.462 162 H N 1.488 120.621 119.070 0.106 0.000 1.452 162 H HA -0.192 4.364 4.556 -0.000 0.000 0.090 162 H C -0.460 174.934 175.328 0.111 0.000 0.900 162 H CA 1.048 57.154 56.048 0.097 0.000 1.901 162 H CB -1.043 28.768 29.762 0.082 0.000 2.257 162 H HN 0.473 nan 8.280 nan 0.000 0.961 163 R N 0.962 121.356 120.500 -0.176 0.000 2.446 163 R HA 0.047 4.387 4.340 -0.000 0.000 0.325 163 R C 0.469 176.790 176.300 0.035 0.000 0.997 163 R CA 0.748 56.775 56.100 -0.122 0.000 1.010 163 R CB -0.174 30.031 30.300 -0.157 0.000 0.946 163 R HN 0.421 nan 8.270 nan 0.000 0.422 164 Y N 2.541 122.826 120.300 -0.024 0.000 2.262 164 Y HA -0.081 4.469 4.550 -0.000 0.000 0.295 164 Y C 0.431 176.338 175.900 0.012 0.000 1.121 164 Y CA 1.447 59.553 58.100 0.011 0.000 1.144 164 Y CB 0.584 39.054 38.460 0.017 0.000 1.043 164 Y HN 0.746 nan 8.280 nan 0.000 0.528 165 D N -2.485 118.011 120.400 0.159 0.000 2.825 165 D HA 0.126 4.766 4.640 -0.000 0.000 0.327 165 D C -0.289 176.048 176.300 0.061 0.000 1.277 165 D CA -0.515 53.537 54.000 0.086 0.000 0.950 165 D CB 0.025 40.934 40.800 0.183 0.000 1.438 165 D HN 0.019 nan 8.370 nan 0.000 0.526 166 L N -0.169 121.083 121.223 0.049 0.000 2.610 166 L HA 0.321 4.661 4.340 -0.000 0.000 0.232 166 L C 1.644 178.531 176.870 0.028 0.000 1.149 166 L CA 0.859 55.718 54.840 0.031 0.000 0.872 166 L CB -0.196 41.883 42.059 0.034 0.000 0.992 166 L HN 0.679 nan 8.230 nan 0.000 0.447 167 G N -1.347 107.479 108.800 0.044 0.000 3.159 167 G HA2 0.133 4.093 3.960 -0.000 0.000 0.232 167 G HA3 0.133 4.093 3.960 -0.000 0.000 0.232 167 G C 1.229 176.143 174.900 0.023 0.000 1.116 167 G CA 0.489 45.608 45.100 0.031 0.000 0.767 167 G HN 0.377 nan 8.290 nan 0.000 0.547 168 G N 0.509 109.325 108.800 0.026 0.000 2.497 168 G HA2 0.395 4.355 3.960 -0.000 0.000 0.210 168 G HA3 0.395 4.355 3.960 -0.000 0.000 0.210 168 G C 0.387 175.280 174.900 -0.012 0.000 1.177 168 G CA 1.104 46.213 45.100 0.016 0.000 0.822 168 G HN 0.635 nan 8.290 nan 0.000 0.550 169 L N -1.693 119.511 121.223 -0.032 0.000 2.434 169 L HA 0.743 5.083 4.340 -0.000 0.000 0.260 169 L C -0.819 176.015 176.870 -0.059 0.000 0.983 169 L CA -1.656 53.155 54.840 -0.048 0.000 0.820 169 L CB 1.780 43.799 42.059 -0.068 0.000 1.361 169 L HN -0.165 nan 8.230 nan 0.000 0.410 170 V N 2.723 122.597 119.914 -0.067 0.000 2.387 170 V HA 0.360 4.480 4.120 -0.000 0.000 0.260 170 V C 0.395 176.417 176.094 -0.121 0.000 1.054 170 V CA 0.111 62.355 62.300 -0.092 0.000 0.967 170 V CB 0.579 32.348 31.823 -0.090 0.000 1.036 170 V HN 0.881 nan 8.190 nan 0.000 0.481 171 M N 7.452 126.964 119.600 -0.147 0.000 2.080 171 M HA 0.402 4.882 4.480 -0.000 0.000 0.350 171 M C -0.690 175.435 176.300 -0.292 0.000 1.173 171 M CA 0.106 55.318 55.300 -0.147 0.000 1.052 171 M CB 1.101 33.652 32.600 -0.082 0.000 1.577 171 M HN 0.343 nan 8.290 nan 0.000 0.455 172 V N 7.034 126.823 119.914 -0.209 0.000 2.320 172 V HA 0.359 4.479 4.120 -0.000 0.000 0.265 172 V C 0.285 176.381 176.094 0.003 0.000 1.048 172 V CA -0.581 61.593 62.300 -0.211 0.000 0.865 172 V CB 0.205 31.963 31.823 -0.108 0.000 1.043 172 V HN 0.790 nan 8.190 nan 0.000 0.474 173 K N 2.382 122.921 120.400 0.231 0.000 2.209 173 K HA 0.245 4.565 4.320 -0.000 0.000 0.238 173 K C 1.063 177.772 176.600 0.181 0.000 1.028 173 K CA -0.417 56.010 56.287 0.233 0.000 0.935 173 K CB 0.675 33.336 32.500 0.268 0.000 1.162 173 K HN 0.698 nan 8.250 nan 0.000 0.485 174 D N 0.395 120.854 120.400 0.099 0.000 2.158 174 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 174 D C 0.895 177.213 176.300 0.030 0.000 0.995 174 D CA 1.568 55.602 54.000 0.057 0.000 0.846 174 D CB -0.357 40.463 40.800 0.035 0.000 0.941 174 D HN 0.332 nan 8.370 nan 0.000 0.456 175 N N 0.567 119.261 118.700 -0.010 0.000 2.104 175 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 175 N C 1.691 177.104 175.510 -0.162 0.000 1.024 175 N CA 1.319 54.297 53.050 -0.121 0.000 0.853 175 N CB -0.641 37.711 38.487 -0.226 0.000 1.008 175 N HN 0.519 nan 8.380 nan 0.000 0.424 176 H N -0.367 118.703 119.070 0.000 0.000 2.389 176 H HA 0.062 4.618 4.556 -0.000 0.000 0.299 176 H C 2.070 177.396 175.328 -0.003 0.000 1.081 176 H CA 0.819 56.866 56.048 -0.002 0.000 1.345 176 H CB -0.140 29.620 29.762 -0.003 0.000 1.393 176 H HN -0.051 nan 8.280 nan 0.000 0.520 177 V N 0.138 120.121 119.914 0.115 0.000 2.343 177 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 177 V C 2.330 178.443 176.094 0.032 0.000 1.051 177 V CA 1.514 63.850 62.300 0.061 0.000 1.036 177 V CB -0.523 31.328 31.823 0.047 0.000 0.654 177 V HN 0.276 nan 8.190 nan 0.000 0.451 178 V N 0.315 120.239 119.914 0.016 0.000 2.295 178 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 178 V C 2.708 178.801 176.094 -0.001 0.000 1.049 178 V CA 2.087 64.388 62.300 0.001 0.000 1.024 178 V CB -1.136 30.679 31.823 -0.013 0.000 0.648 178 V HN 0.559 nan 8.190 nan 0.000 0.447 179 A N -0.139 122.677 122.820 -0.007 0.000 1.933 179 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 179 A C 2.310 179.901 177.584 0.013 0.000 1.175 179 A CA 1.936 53.970 52.037 -0.006 0.000 0.628 179 A CB -0.634 18.353 19.000 -0.021 0.000 0.814 179 A HN 0.581 nan 8.150 nan 0.000 0.444 180 A N -2.027 120.809 122.820 0.028 0.000 2.119 180 A HA 0.391 4.711 4.320 -0.000 0.000 0.216 180 A C 1.832 179.426 177.584 0.016 0.000 1.152 180 A CA 1.360 53.413 52.037 0.027 0.000 0.708 180 A CB -0.759 18.264 19.000 0.037 0.000 0.805 180 A HN 1.918 nan 8.150 nan 0.000 0.460 181 G N -2.712 106.096 108.800 0.014 0.000 2.130 181 G HA2 0.364 4.324 3.960 -0.000 0.000 0.216 181 G HA3 0.364 4.324 3.960 -0.000 0.000 0.216 181 G C 0.849 175.755 174.900 0.009 0.000 0.999 181 G CA 0.285 45.390 45.100 0.009 0.000 0.686 181 G HN 2.316 nan 8.290 nan 0.000 0.515 182 G N -2.953 105.855 108.800 0.013 0.000 2.333 182 G HA2 0.413 4.373 3.960 -0.000 0.000 0.330 182 G HA3 0.413 4.373 3.960 -0.000 0.000 0.330 182 G C 0.469 175.376 174.900 0.011 0.000 1.465 182 G CA 0.625 45.732 45.100 0.011 0.000 0.996 182 G HN 1.570 nan 8.290 nan 0.000 0.655 183 V N 0.199 120.118 119.914 0.009 0.000 2.295 183 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 183 V C 2.352 178.441 176.094 -0.007 0.000 1.049 183 V CA 3.189 65.491 62.300 0.003 0.000 1.024 183 V CB -0.247 31.576 31.823 0.000 0.000 0.648 183 V HN 0.938 nan 8.190 nan 0.000 0.447 184 E N -0.308 119.887 120.200 -0.008 0.000 2.051 184 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 184 E C 2.314 178.907 176.600 -0.011 0.000 0.991 184 E CA 1.718 58.111 56.400 -0.013 0.000 0.799 184 E CB -0.174 29.522 29.700 -0.007 0.000 0.748 184 E HN 0.647 nan 8.360 nan 0.000 0.449 185 K N 0.043 120.441 120.400 -0.004 0.000 2.057 185 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 185 K C 2.207 178.806 176.600 -0.002 0.000 1.049 185 K CA 1.070 57.355 56.287 -0.002 0.000 0.931 185 K CB -0.177 32.326 32.500 0.004 0.000 0.714 185 K HN 0.145 nan 8.250 nan 0.000 0.440 186 A N 1.066 123.889 122.820 0.003 0.000 1.877 186 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 186 A C 2.318 179.891 177.584 -0.018 0.000 1.186 186 A CA 1.647 53.688 52.037 0.007 0.000 0.620 186 A CB -0.808 18.208 19.000 0.026 0.000 0.822 186 A HN 0.180 nan 8.150 nan 0.000 0.443 187 V N 0.197 120.095 119.914 -0.027 0.000 2.427 187 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 187 V C 2.534 178.599 176.094 -0.047 0.000 1.051 187 V CA 2.455 64.727 62.300 -0.046 0.000 1.048 187 V CB -0.669 31.122 31.823 -0.055 0.000 0.666 187 V HN 0.682 nan 8.190 nan 0.000 0.456 188 R N 0.028 120.506 120.500 -0.036 0.000 2.083 188 R HA -0.150 4.189 4.340 -0.000 0.000 0.237 188 R C 2.271 178.550 176.300 -0.035 0.000 1.137 188 R CA 1.925 58.004 56.100 -0.035 0.000 0.951 188 R CB -0.665 29.621 30.300 -0.024 0.000 0.851 188 R HN 0.567 nan 8.270 nan 0.000 0.434 189 A N 0.820 123.624 122.820 -0.026 0.000 1.908 189 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 189 A C 2.397 179.960 177.584 -0.036 0.000 1.181 189 A CA 1.838 53.861 52.037 -0.023 0.000 0.627 189 A CB -0.818 18.177 19.000 -0.009 0.000 0.818 189 A HN 0.576 nan 8.150 nan 0.000 0.445 190 A N -0.414 122.377 122.820 -0.048 0.000 1.902 190 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 190 A C 2.195 179.737 177.584 -0.070 0.000 1.181 190 A CA 2.136 54.134 52.037 -0.066 0.000 0.623 190 A CB -0.432 18.518 19.000 -0.083 0.000 0.818 190 A HN 0.471 nan 8.150 nan 0.000 0.443 191 R N -0.058 120.398 120.500 -0.074 0.000 2.092 191 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 191 R C 2.248 178.489 176.300 -0.098 0.000 1.119 191 R CA 2.036 58.078 56.100 -0.095 0.000 0.970 191 R CB -0.556 29.687 30.300 -0.096 0.000 0.864 191 R HN 0.699 nan 8.270 nan 0.000 0.440 192 Q N -0.811 118.947 119.800 -0.069 0.000 2.084 192 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 192 Q C 2.082 178.057 176.000 -0.043 0.000 0.978 192 Q CA 1.749 57.520 55.803 -0.054 0.000 0.844 192 Q CB -0.193 28.525 28.738 -0.033 0.000 0.898 192 Q HN 0.457 nan 8.270 nan 0.000 0.426 193 A N 0.824 123.620 122.820 -0.040 0.000 1.930 193 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 193 A C 2.226 179.790 177.584 -0.033 0.000 1.175 193 A CA 1.428 53.447 52.037 -0.029 0.000 0.627 193 A CB -0.590 18.393 19.000 -0.029 0.000 0.815 193 A HN 0.379 nan 8.150 nan 0.000 0.443 194 A N -1.167 121.621 122.820 -0.052 0.000 1.930 194 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 194 A C 1.047 178.599 177.584 -0.054 0.000 1.176 194 A CA 1.520 53.525 52.037 -0.053 0.000 0.632 194 A CB -0.529 18.428 19.000 -0.072 0.000 0.819 194 A HN 0.631 nan 8.150 nan 0.000 0.445 195 D N -2.901 117.443 120.400 -0.094 0.000 3.321 195 D HA -0.278 4.362 4.640 -0.000 0.000 0.178 195 D C 0.336 176.507 176.300 -0.216 0.000 1.208 195 D CA 2.197 56.121 54.000 -0.127 0.000 1.074 195 D CB -1.276 39.534 40.800 0.016 0.000 0.560 195 D HN 0.185 nan 8.370 nan 0.000 0.618 196 F N -0.538 119.410 119.950 -0.004 0.000 2.569 196 F HA 0.399 4.926 4.527 -0.000 0.000 0.295 196 F C 2.108 177.906 175.800 -0.004 0.000 1.115 196 F CA 0.801 58.799 58.000 -0.003 0.000 1.450 196 F CB -0.044 38.955 39.000 -0.002 0.000 1.107 196 F HN 0.311 nan 8.300 nan 0.000 0.563 197 A N -0.385 122.522 122.820 0.145 0.000 2.072 197 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 197 A C 0.791 178.402 177.584 0.044 0.000 1.156 197 A CA 0.623 52.712 52.037 0.088 0.000 0.701 197 A CB -0.239 18.800 19.000 0.065 0.000 0.816 197 A HN 0.195 nan 8.150 nan 0.000 0.458 198 L N -0.154 121.080 121.223 0.018 0.000 2.354 198 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 198 L C -0.326 176.530 176.870 -0.023 0.000 1.005 198 L CA -0.868 53.969 54.840 -0.005 0.000 0.819 198 L CB 2.097 44.147 42.059 -0.015 0.000 1.311 198 L HN 0.072 nan 8.230 nan 0.000 0.423 199 K N 0.835 121.221 120.400 -0.023 0.000 2.107 199 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 199 K C -0.990 175.581 176.600 -0.049 0.000 1.012 199 K CA -0.617 55.651 56.287 -0.032 0.000 0.920 199 K CB 1.769 34.258 32.500 -0.019 0.000 1.033 199 K HN 0.199 nan 8.250 nan 0.000 0.478 200 V N 1.593 121.473 119.914 -0.055 0.000 2.495 200 V HA 0.227 4.347 4.120 -0.000 0.000 0.298 200 V C -0.489 175.572 176.094 -0.055 0.000 1.031 200 V CA -0.657 61.603 62.300 -0.066 0.000 0.871 200 V CB 1.464 33.241 31.823 -0.076 0.000 0.988 200 V HN 0.757 nan 8.190 nan 0.000 0.432 201 E N 3.402 123.568 120.200 -0.057 0.000 2.199 201 E HA 0.730 5.080 4.350 -0.000 0.000 0.269 201 E C -1.777 174.798 176.600 -0.042 0.000 0.899 201 E CA -0.531 55.847 56.400 -0.037 0.000 0.772 201 E CB 2.206 31.894 29.700 -0.019 0.000 1.155 201 E HN 0.458 nan 8.360 nan 0.000 0.408 202 V N 3.850 123.747 119.914 -0.028 0.000 2.531 202 V HA 0.236 4.356 4.120 -0.000 0.000 0.301 202 V C -0.330 175.770 176.094 0.009 0.000 1.034 202 V CA -0.855 61.433 62.300 -0.019 0.000 0.865 202 V CB 1.533 33.337 31.823 -0.032 0.000 0.995 202 V HN 0.759 nan 8.190 nan 0.000 0.424 203 E N 3.434 123.652 120.200 0.030 0.000 2.217 203 E HA 0.338 4.688 4.350 -0.000 0.000 0.279 203 E C -1.164 175.478 176.600 0.069 0.000 1.068 203 E CA -0.225 56.208 56.400 0.056 0.000 0.882 203 E CB 0.702 30.442 29.700 0.067 0.000 1.039 203 E HN 0.797 nan 8.360 nan 0.000 0.418 204 C N 2.997 122.356 119.300 0.097 0.000 2.563 204 C HA 0.315 4.775 4.460 -0.000 0.000 0.314 204 C C 1.062 176.199 174.990 0.246 0.000 1.199 204 C CA -0.622 58.473 59.018 0.128 0.000 1.564 204 C CB 1.405 29.208 27.740 0.105 0.000 2.173 204 C HN 0.859 nan 8.230 nan 0.000 0.485 205 S N 0.064 115.873 115.700 0.182 0.000 2.554 205 S HA 0.319 4.789 4.470 -0.000 0.000 0.226 205 S C 0.183 174.787 174.600 0.007 0.000 0.980 205 S CA 0.121 58.388 58.200 0.111 0.000 0.939 205 S CB -0.195 62.999 63.200 -0.011 0.000 0.832 205 S HN 1.148 nan 8.310 nan 0.000 0.486 206 S N -0.080 115.765 115.700 0.242 0.000 2.588 206 S HA 0.528 4.998 4.470 -0.000 0.000 0.269 206 S C 0.151 174.921 174.600 0.284 0.000 1.157 206 S CA -0.671 57.661 58.200 0.219 0.000 0.824 206 S CB 0.770 64.005 63.200 0.059 0.000 1.126 206 S HN 0.216 nan 8.310 nan 0.000 0.464 207 L N 1.309 122.676 121.223 0.241 0.000 2.079 207 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 207 L C 2.378 179.312 176.870 0.107 0.000 1.081 207 L CA 2.191 57.127 54.840 0.160 0.000 0.752 207 L CB -1.098 41.041 42.059 0.132 0.000 0.896 207 L HN 0.857 nan 8.230 nan 0.000 0.433 208 Q N -0.146 119.708 119.800 0.090 0.000 2.079 208 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 208 Q C 2.179 178.209 176.000 0.050 0.000 0.974 208 Q CA 1.950 57.791 55.803 0.064 0.000 0.840 208 Q CB -0.247 28.520 28.738 0.048 0.000 0.898 208 Q HN 0.611 nan 8.270 nan 0.000 0.430 209 E N 0.159 120.392 120.200 0.055 0.000 2.077 209 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 209 E C 1.955 178.565 176.600 0.017 0.000 0.989 209 E CA 0.890 57.312 56.400 0.038 0.000 0.800 209 E CB -0.195 29.536 29.700 0.052 0.000 0.746 209 E HN 0.382 nan 8.360 nan 0.000 0.452 210 A N 1.066 123.906 122.820 0.034 0.000 1.908 210 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 210 A C 2.520 180.053 177.584 -0.084 0.000 1.181 210 A CA 1.260 53.289 52.037 -0.014 0.000 0.627 210 A CB -0.751 18.256 19.000 0.011 0.000 0.818 210 A HN 0.117 nan 8.150 nan 0.000 0.445 211 V N 0.031 119.934 119.914 -0.019 0.000 2.287 211 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 211 V C 2.682 178.713 176.094 -0.105 0.000 1.053 211 V CA 2.363 64.656 62.300 -0.012 0.000 1.027 211 V CB -0.916 30.993 31.823 0.143 0.000 0.646 211 V HN 0.658 nan 8.190 nan 0.000 0.447 212 Q N -0.427 119.345 119.800 -0.047 0.000 2.084 212 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 212 Q C 2.418 178.356 176.000 -0.104 0.000 0.978 212 Q CA 1.749 57.523 55.803 -0.049 0.000 0.844 212 Q CB -0.399 28.329 28.738 -0.017 0.000 0.898 212 Q HN 0.690 nan 8.270 nan 0.000 0.426 213 A N 1.203 123.950 122.820 -0.122 0.000 1.877 213 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 213 A C 2.320 179.766 177.584 -0.229 0.000 1.186 213 A CA 1.616 53.572 52.037 -0.135 0.000 0.620 213 A CB -0.820 18.119 19.000 -0.102 0.000 0.822 213 A HN 0.395 nan 8.150 nan 0.000 0.443 214 A N -0.193 122.382 122.820 -0.407 0.000 1.877 214 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 214 A C 1.894 179.118 177.584 -0.600 0.000 1.186 214 A CA 1.663 53.289 52.037 -0.686 0.000 0.620 214 A CB -0.636 17.514 19.000 -1.417 0.000 0.822 214 A HN 0.626 nan 8.150 nan 0.000 0.443 215 E N -0.394 119.506 120.200 -0.500 0.000 2.171 215 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 215 E C 1.911 178.471 176.600 -0.066 0.000 0.997 215 E CA 1.031 57.366 56.400 -0.109 0.000 0.810 215 E CB -0.242 29.470 29.700 0.020 0.000 0.738 215 E HN 0.620 nan 8.360 nan 0.000 0.467 216 A N -0.147 122.612 122.820 -0.101 0.000 2.251 216 A HA 0.295 4.615 4.320 -0.000 0.000 0.209 216 A C 1.502 179.041 177.584 -0.076 0.000 1.187 216 A CA 0.754 52.750 52.037 -0.067 0.000 0.823 216 A CB 0.055 19.019 19.000 -0.061 0.000 0.846 216 A HN 0.320 nan 8.150 nan 0.000 0.486 217 G N -1.934 106.807 108.800 -0.098 0.000 2.138 217 G HA2 0.181 4.141 3.960 -0.000 0.000 0.193 217 G HA3 0.181 4.141 3.960 -0.000 0.000 0.193 217 G C 0.327 175.170 174.900 -0.095 0.000 0.998 217 G CA 0.035 45.083 45.100 -0.086 0.000 0.668 217 G HN 1.483 nan 8.290 nan 0.000 0.516 218 A N 0.100 122.849 122.820 -0.118 0.000 2.498 218 A HA 0.512 4.832 4.320 -0.000 0.000 0.239 218 A C 1.234 178.770 177.584 -0.080 0.000 1.068 218 A CA 0.906 52.884 52.037 -0.099 0.000 0.766 218 A CB 0.303 19.238 19.000 -0.108 0.000 1.003 218 A HN 0.283 nan 8.150 nan 0.000 0.497 219 D N 0.833 121.201 120.400 -0.054 0.000 2.183 219 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 219 D C -0.129 176.162 176.300 -0.015 0.000 0.962 219 D CA 1.207 55.190 54.000 -0.029 0.000 0.849 219 D CB 0.115 40.903 40.800 -0.019 0.000 0.978 219 D HN 0.406 nan 8.370 nan 0.000 0.488 220 L N 0.648 121.860 121.223 -0.017 0.000 2.386 220 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 220 L C -0.651 176.210 176.870 -0.015 0.000 0.993 220 L CA -0.661 54.180 54.840 0.002 0.000 0.819 220 L CB 3.062 45.142 42.059 0.035 0.000 1.294 220 L HN -0.343 nan 8.230 nan 0.000 0.414 221 V N 3.645 123.550 119.914 -0.014 0.000 2.417 221 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 221 V C -0.701 175.387 176.094 -0.009 0.000 1.024 221 V CA -0.591 61.693 62.300 -0.026 0.000 0.861 221 V CB 1.888 33.680 31.823 -0.051 0.000 0.985 221 V HN 0.462 nan 8.190 nan 0.000 0.436 222 L N 7.360 128.586 121.223 0.005 0.000 2.262 222 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 222 L C -0.475 176.400 176.870 0.009 0.000 1.035 222 L CA 0.017 54.866 54.840 0.016 0.000 0.820 222 L CB 0.787 42.873 42.059 0.045 0.000 1.204 222 L HN 0.524 nan 8.230 nan 0.000 0.424 223 L N 4.888 126.070 121.223 -0.069 0.000 2.295 223 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 223 L C -0.307 176.609 176.870 0.076 0.000 1.079 223 L CA -0.245 54.493 54.840 -0.170 0.000 0.830 223 L CB 0.585 42.223 42.059 -0.703 0.000 1.200 223 L HN 0.614 nan 8.230 nan 0.000 0.438 224 D N 3.525 124.113 120.400 0.313 0.000 2.233 224 D HA 0.179 4.819 4.640 -0.000 0.000 0.240 224 D C 0.400 176.890 176.300 0.316 0.000 1.074 224 D CA -0.182 53.963 54.000 0.242 0.000 0.838 224 D CB 0.651 41.537 40.800 0.143 0.000 1.124 224 D HN 0.396 nan 8.370 nan 0.000 0.475 225 N N 2.484 121.314 118.700 0.217 0.000 2.725 225 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 225 N C -0.917 174.706 175.510 0.189 0.000 1.103 225 N CA 0.553 53.698 53.050 0.157 0.000 0.707 225 N CB -1.058 37.465 38.487 0.061 0.000 1.043 225 N HN 0.329 nan 8.380 nan 0.000 0.553 226 F N 1.394 121.399 119.950 0.090 0.000 2.389 226 F HA 0.239 4.766 4.527 -0.000 0.000 0.337 226 F C 1.561 177.430 175.800 0.116 0.000 1.112 226 F CA -0.113 57.932 58.000 0.075 0.000 1.192 226 F CB 0.649 39.676 39.000 0.044 0.000 1.185 226 F HN -0.254 nan 8.300 nan 0.000 0.552 227 K N 4.188 124.693 120.400 0.175 0.000 2.326 227 K HA 0.098 4.418 4.320 -0.000 0.000 0.275 227 K C -1.732 174.850 176.600 -0.030 0.000 1.018 227 K CA -1.187 55.138 56.287 0.064 0.000 0.962 227 K CB 0.440 32.949 32.500 0.014 0.000 0.953 227 K HN 0.257 nan 8.250 nan 0.000 0.475 228 P HA -0.288 nan 4.420 nan 0.000 0.216 228 P C 0.887 178.115 177.300 -0.119 0.000 1.154 228 P CA 1.414 64.267 63.100 -0.411 0.000 0.865 228 P CB 0.132 31.520 31.700 -0.520 0.000 0.789 229 E N -0.332 119.839 120.200 -0.047 0.000 2.204 229 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 229 E C 1.450 178.082 176.600 0.052 0.000 0.990 229 E CA 1.178 57.590 56.400 0.021 0.000 0.821 229 E CB -0.751 28.953 29.700 0.007 0.000 0.750 229 E HN 0.319 nan 8.360 nan 0.000 0.477 230 E N 0.656 120.899 120.200 0.072 0.000 2.140 230 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 230 E C 2.200 178.917 176.600 0.194 0.000 0.973 230 E CA 0.119 56.614 56.400 0.158 0.000 0.829 230 E CB -0.216 29.603 29.700 0.198 0.000 0.781 230 E HN 0.200 nan 8.360 nan 0.000 0.466 231 L N 1.632 122.905 121.223 0.085 0.000 1.989 231 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 231 L C 2.283 179.008 176.870 -0.241 0.000 1.071 231 L CA 1.899 56.624 54.840 -0.192 0.000 0.749 231 L CB -0.539 41.303 42.059 -0.362 0.000 0.890 231 L HN 0.146 nan 8.230 nan 0.000 0.431 232 H N -0.766 118.310 119.070 0.010 0.000 2.326 232 H HA -0.007 4.549 4.556 -0.000 0.000 0.301 232 H C -0.330 175.035 175.328 0.062 0.000 1.081 232 H CA 1.762 57.833 56.048 0.038 0.000 1.334 232 H CB -1.808 27.971 29.762 0.028 0.000 1.385 232 H HN 0.369 nan 8.280 nan 0.000 0.504 233 P HA -0.091 nan 4.420 nan 0.000 0.216 233 P C 1.592 178.930 177.300 0.064 0.000 1.150 233 P CA 1.713 64.873 63.100 0.100 0.000 0.837 233 P CB -0.091 31.661 31.700 0.088 0.000 0.786 234 T N -0.454 114.133 114.554 0.055 0.000 2.674 234 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 234 T C 1.933 176.622 174.700 -0.017 0.000 1.039 234 T CA 1.735 63.852 62.100 0.029 0.000 1.150 234 T CB -1.018 67.864 68.868 0.022 0.000 0.864 234 T HN 0.045 nan 8.240 nan 0.000 0.427 235 A N 1.237 124.036 122.820 -0.036 0.000 1.933 235 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 235 A C 2.544 180.103 177.584 -0.042 0.000 1.175 235 A CA 2.081 54.116 52.037 -0.003 0.000 0.628 235 A CB -1.273 17.767 19.000 0.067 0.000 0.814 235 A HN 0.477 nan 8.150 nan 0.000 0.444 236 T N -0.441 114.074 114.554 -0.065 0.000 2.652 236 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 236 T C 1.887 176.436 174.700 -0.253 0.000 1.039 236 T CA 1.709 63.605 62.100 -0.340 0.000 1.153 236 T CB -0.481 68.343 68.868 -0.074 0.000 0.863 236 T HN 0.142 nan 8.240 nan 0.000 0.428 237 V N 1.202 121.061 119.914 -0.092 0.000 2.295 237 V HA -0.099 4.021 4.120 -0.000 0.000 0.246 237 V C 2.420 178.503 176.094 -0.018 0.000 1.049 237 V CA 1.352 63.625 62.300 -0.045 0.000 1.024 237 V CB -0.593 31.232 31.823 0.004 0.000 0.648 237 V HN 0.309 nan 8.190 nan 0.000 0.447 238 L N -0.066 121.169 121.223 0.021 0.000 2.042 238 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 238 L C 2.474 179.412 176.870 0.114 0.000 1.076 238 L CA 1.972 56.881 54.840 0.116 0.000 0.749 238 L CB -0.632 41.481 42.059 0.090 0.000 0.893 238 L HN 0.140 nan 8.230 nan 0.000 0.432 239 K N -0.369 120.029 120.400 -0.003 0.000 2.147 239 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 239 K C 2.092 178.666 176.600 -0.044 0.000 1.049 239 K CA 1.189 57.468 56.287 -0.012 0.000 0.936 239 K CB -0.620 31.831 32.500 -0.082 0.000 0.722 239 K HN 0.472 nan 8.250 nan 0.000 0.446 240 A N 1.302 124.060 122.820 -0.102 0.000 1.892 240 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 240 A C 2.207 179.707 177.584 -0.140 0.000 1.188 240 A CA 1.981 53.956 52.037 -0.104 0.000 0.631 240 A CB -0.525 18.413 19.000 -0.104 0.000 0.822 240 A HN 0.435 nan 8.150 nan 0.000 0.447 241 Q N -2.287 117.394 119.800 -0.199 0.000 2.163 241 Q HA 0.050 4.390 4.340 -0.000 0.000 0.198 241 Q C -0.537 175.026 176.000 -0.728 0.000 0.954 241 Q CA 0.636 56.138 55.803 -0.502 0.000 0.851 241 Q CB 0.173 28.546 28.738 -0.609 0.000 0.928 241 Q HN 0.612 nan 8.270 nan 0.000 0.459 242 F N 0.483 120.422 119.950 -0.019 0.000 2.584 242 F HA 0.335 4.862 4.527 -0.000 0.000 0.328 242 F C -1.906 173.889 175.800 -0.009 0.000 1.407 242 F CA -1.852 56.142 58.000 -0.011 0.000 1.145 242 F CB 1.565 40.559 39.000 -0.010 0.000 1.440 242 F HN 0.065 nan 8.300 nan 0.000 0.580 243 P HA -0.086 nan 4.420 nan 0.000 0.226 243 P C 1.239 178.584 177.300 0.075 0.000 1.153 243 P CA 1.023 64.163 63.100 0.066 0.000 0.777 243 P CB 0.378 32.095 31.700 0.029 0.000 0.794 244 S N -0.652 115.103 115.700 0.091 0.000 2.489 244 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 244 S C 1.032 175.671 174.600 0.066 0.000 0.995 244 S CA 0.107 58.350 58.200 0.071 0.000 0.934 244 S CB -0.367 62.876 63.200 0.072 0.000 0.771 244 S HN -0.016 nan 8.310 nan 0.000 0.522 245 V N 2.523 122.490 119.914 0.088 0.000 2.530 245 V HA 0.490 4.610 4.120 -0.000 0.000 0.282 245 V C 0.418 176.539 176.094 0.046 0.000 1.048 245 V CA -0.842 61.487 62.300 0.050 0.000 0.997 245 V CB 0.669 32.509 31.823 0.028 0.000 0.987 245 V HN 0.357 nan 8.190 nan 0.000 0.477 246 A N 5.260 128.098 122.820 0.030 0.000 2.327 246 A HA 0.686 5.006 4.320 -0.000 0.000 0.283 246 A C -0.411 177.194 177.584 0.037 0.000 1.127 246 A CA -0.385 51.672 52.037 0.033 0.000 0.810 246 A CB 0.842 19.858 19.000 0.027 0.000 1.066 246 A HN 0.652 nan 8.150 nan 0.000 0.492 247 V N 2.373 122.318 119.914 0.051 0.000 2.417 247 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 247 V C 0.098 176.229 176.094 0.062 0.000 1.024 247 V CA -0.423 61.903 62.300 0.044 0.000 0.861 247 V CB 1.332 33.185 31.823 0.051 0.000 0.985 247 V HN 1.010 nan 8.190 nan 0.000 0.436 248 E N 3.421 123.645 120.200 0.039 0.000 2.183 248 E HA 0.761 5.111 4.350 -0.000 0.000 0.271 248 E C -0.720 175.882 176.600 0.005 0.000 0.919 248 E CA -0.666 55.762 56.400 0.048 0.000 0.781 248 E CB 1.893 31.635 29.700 0.069 0.000 1.140 248 E HN 0.820 nan 8.360 nan 0.000 0.402 249 A N 3.000 125.819 122.820 -0.001 0.000 2.337 249 A HA 0.700 5.020 4.320 -0.000 0.000 0.329 249 A C -0.725 176.813 177.584 -0.077 0.000 1.146 249 A CA -0.459 51.553 52.037 -0.041 0.000 0.800 249 A CB 1.842 20.832 19.000 -0.018 0.000 1.220 249 A HN 0.461 nan 8.150 nan 0.000 0.472 250 S N -0.169 115.483 115.700 -0.080 0.000 2.588 250 S HA 0.778 5.248 4.470 -0.000 0.000 0.269 250 S C -0.574 173.959 174.600 -0.112 0.000 1.157 250 S CA 0.432 58.562 58.200 -0.117 0.000 0.824 250 S CB 1.624 64.802 63.200 -0.038 0.000 1.126 250 S HN 2.675 nan 8.310 nan 0.000 0.464 251 G N 0.657 109.368 108.800 -0.147 0.000 3.373 251 G HA2 0.446 4.406 3.960 -0.000 0.000 0.685 251 G HA3 0.446 4.406 3.960 -0.000 0.000 0.685 251 G C 0.855 175.670 174.900 -0.142 0.000 1.166 251 G CA 0.385 45.432 45.100 -0.088 0.000 1.063 251 G HN 2.108 nan 8.290 nan 0.000 0.481 252 G N 0.317 109.046 108.800 -0.118 0.000 2.160 252 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.251 252 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.251 252 G C 0.490 175.282 174.900 -0.181 0.000 1.008 252 G CA 0.555 45.600 45.100 -0.092 0.000 0.724 252 G HN 1.568 nan 8.290 nan 0.000 0.514 253 I N 1.781 122.158 120.570 -0.322 0.000 2.365 253 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 253 I C 1.011 177.023 176.117 -0.175 0.000 1.004 253 I CA 0.139 61.186 61.300 -0.421 0.000 1.311 253 I CB 1.415 39.035 38.000 -0.633 0.000 1.401 253 I HN 0.311 nan 8.210 nan 0.000 0.491 254 T N 2.420 116.923 114.554 -0.085 0.000 2.888 254 T HA 0.320 4.670 4.350 -0.000 0.000 0.288 254 T C 0.575 175.268 174.700 -0.012 0.000 1.063 254 T CA -0.831 61.249 62.100 -0.033 0.000 1.010 254 T CB 1.673 70.541 68.868 -0.001 0.000 1.214 254 T HN 0.394 nan 8.240 nan 0.000 0.533 255 L N 0.756 121.977 121.223 -0.003 0.000 2.042 255 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 255 L C 2.022 178.904 176.870 0.020 0.000 1.076 255 L CA 2.330 57.174 54.840 0.007 0.000 0.749 255 L CB -1.083 40.981 42.059 0.008 0.000 0.893 255 L HN 0.947 nan 8.230 nan 0.000 0.432 256 D N -0.752 119.663 120.400 0.025 0.000 2.144 256 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 256 D C 1.697 178.027 176.300 0.051 0.000 0.978 256 D CA 1.295 55.314 54.000 0.032 0.000 0.833 256 D CB -0.098 40.719 40.800 0.028 0.000 0.961 256 D HN 0.655 nan 8.370 nan 0.000 0.470 257 N N -0.086 118.663 118.700 0.082 0.000 2.280 257 N HA -0.047 4.693 4.740 -0.000 0.000 0.192 257 N C 1.613 177.256 175.510 0.221 0.000 1.109 257 N CA -0.001 53.138 53.050 0.149 0.000 0.855 257 N CB -0.440 38.184 38.487 0.228 0.000 0.974 257 N HN 0.198 nan 8.380 nan 0.000 0.482 258 L N 1.354 122.656 121.223 0.132 0.000 2.021 258 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 258 L C -0.937 175.973 176.870 0.067 0.000 1.074 258 L CA 2.119 57.017 54.840 0.096 0.000 0.760 258 L CB -1.561 40.498 42.059 -0.001 0.000 0.889 258 L HN 0.057 nan 8.230 nan 0.000 0.433 259 P HA -0.196 nan 4.420 nan 0.000 0.218 259 P C 1.420 178.700 177.300 -0.034 0.000 1.146 259 P CA 1.520 64.611 63.100 -0.016 0.000 0.813 259 P CB -0.110 31.589 31.700 -0.002 0.000 0.778 260 Q N -2.086 117.703 119.800 -0.019 0.000 2.224 260 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 260 Q C 1.426 177.325 176.000 -0.168 0.000 0.970 260 Q CA 1.118 56.844 55.803 -0.130 0.000 0.865 260 Q CB -0.451 28.145 28.738 -0.236 0.000 0.922 260 Q HN 0.327 nan 8.270 nan 0.000 0.445 261 F N -0.516 119.414 119.950 -0.033 0.000 2.743 261 F HA 0.045 4.572 4.527 -0.000 0.000 0.297 261 F C 0.826 176.524 175.800 -0.171 0.000 1.131 261 F CA -0.448 57.502 58.000 -0.084 0.000 1.426 261 F CB 0.311 39.207 39.000 -0.174 0.000 1.116 261 F HN -0.053 nan 8.300 nan 0.000 0.583 262 C N 1.443 120.621 119.300 -0.204 0.000 2.576 262 C HA 0.637 5.097 4.460 -0.000 0.000 0.401 262 C C 0.982 175.845 174.990 -0.212 0.000 1.314 262 C CA -0.353 58.298 59.018 -0.611 0.000 1.855 262 C CB -0.710 26.712 27.740 -0.530 0.000 2.537 262 C HN 0.574 nan 8.230 nan 0.000 0.578 263 G N 3.865 112.657 108.800 -0.013 0.000 2.623 263 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 263 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 263 G C -2.420 172.621 174.900 0.235 0.000 1.437 263 G CA -0.498 44.600 45.100 -0.004 0.000 0.798 263 G HN 0.266 nan 8.290 nan 0.000 0.488 264 P HA -0.042 nan 4.420 nan 0.000 0.226 264 P C 0.504 177.673 177.300 -0.219 0.000 1.153 264 P CA 1.173 64.177 63.100 -0.161 0.000 0.777 264 P CB 0.100 31.568 31.700 -0.386 0.000 0.794 265 H N -1.223 117.957 119.070 0.184 0.000 2.542 265 H HA 0.217 4.773 4.556 -0.000 0.000 0.283 265 H C 0.419 175.856 175.328 0.181 0.000 1.059 265 H CA -0.507 55.630 56.048 0.149 0.000 1.162 265 H CB 0.156 29.985 29.762 0.113 0.000 1.539 265 H HN 0.026 nan 8.280 nan 0.000 0.543 266 I N 1.336 122.126 120.570 0.367 0.000 2.354 266 I HA 0.067 4.237 4.170 -0.000 0.000 0.292 266 I C 0.260 176.665 176.117 0.480 0.000 0.989 266 I CA -0.321 61.210 61.300 0.386 0.000 1.188 266 I CB 1.743 39.965 38.000 0.369 0.000 1.342 266 I HN 0.247 nan 8.210 nan 0.000 0.457 267 D N 4.176 124.743 120.400 0.278 0.000 2.324 267 D HA 0.110 4.750 4.640 -0.000 0.000 0.212 267 D C 0.277 176.644 176.300 0.112 0.000 0.984 267 D CA 1.113 55.160 54.000 0.079 0.000 0.885 267 D CB 1.348 42.140 40.800 -0.013 0.000 0.996 267 D HN 0.215 nan 8.370 nan 0.000 0.505 268 V N 1.485 121.563 119.914 0.274 0.000 2.760 268 V HA 0.396 4.516 4.120 -0.000 0.000 0.309 268 V C -0.608 175.633 176.094 0.245 0.000 1.077 268 V CA -0.690 61.748 62.300 0.230 0.000 0.910 268 V CB 2.965 34.778 31.823 -0.016 0.000 1.008 268 V HN -0.096 nan 8.190 nan 0.000 0.424 269 I N 3.736 124.446 120.570 0.234 0.000 2.410 269 I HA 0.464 4.634 4.170 -0.000 0.000 0.286 269 I C 0.060 176.160 176.117 -0.028 0.000 1.009 269 I CA -0.165 61.137 61.300 0.003 0.000 1.111 269 I CB 2.144 40.030 38.000 -0.191 0.000 1.262 269 I HN 0.738 nan 8.210 nan 0.000 0.443 270 S N 6.740 122.402 115.700 -0.063 0.000 2.525 270 S HA 0.798 5.268 4.470 -0.000 0.000 0.290 270 S C -0.564 173.997 174.600 -0.065 0.000 1.152 270 S CA -0.831 57.341 58.200 -0.047 0.000 1.072 270 S CB 1.788 64.989 63.200 0.000 0.000 1.027 270 S HN 0.546 nan 8.310 nan 0.000 0.500 271 M N 2.863 122.438 119.600 -0.043 0.000 2.106 271 M HA 0.370 4.850 4.480 -0.000 0.000 0.288 271 M C 1.233 177.517 176.300 -0.026 0.000 0.941 271 M CA -0.788 54.478 55.300 -0.057 0.000 0.934 271 M CB 2.042 34.607 32.600 -0.058 0.000 1.551 271 M HN 0.975 nan 8.290 nan 0.000 0.437 272 G N 2.781 111.565 108.800 -0.027 0.000 2.442 272 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 272 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 272 G C 1.202 176.097 174.900 -0.009 0.000 1.141 272 G CA 0.837 45.931 45.100 -0.012 0.000 0.763 272 G HN 0.674 nan 8.290 nan 0.000 0.554 273 M N 0.011 119.600 119.600 -0.018 0.000 2.279 273 M HA 0.063 4.543 4.480 -0.000 0.000 0.264 273 M C 2.373 178.673 176.300 -0.001 0.000 1.062 273 M CA 0.789 56.082 55.300 -0.011 0.000 1.099 273 M CB -0.293 32.295 32.600 -0.019 0.000 1.394 273 M HN 0.192 nan 8.290 nan 0.000 0.426 274 L N -0.509 120.714 121.223 0.000 0.000 2.191 274 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 274 L C 2.389 179.271 176.870 0.020 0.000 1.103 274 L CA 1.595 56.441 54.840 0.010 0.000 0.769 274 L CB -0.938 41.128 42.059 0.011 0.000 0.908 274 L HN 0.470 nan 8.230 nan 0.000 0.438 275 T N -6.178 108.388 114.554 0.019 0.000 2.978 275 T HA 0.038 4.388 4.350 -0.000 0.000 0.248 275 T C 1.665 176.381 174.700 0.027 0.000 1.018 275 T CA -0.212 61.906 62.100 0.029 0.000 1.026 275 T CB 0.253 69.137 68.868 0.027 0.000 1.032 275 T HN 0.195 nan 8.240 nan 0.000 0.485 276 Q N 0.775 120.584 119.800 0.015 0.000 2.376 276 Q HA 0.452 4.792 4.340 -0.000 0.000 0.206 276 Q C 1.210 177.215 176.000 0.008 0.000 0.921 276 Q CA 0.715 56.524 55.803 0.010 0.000 0.911 276 Q CB 0.409 29.148 28.738 0.003 0.000 1.032 276 Q HN 0.625 nan 8.270 nan 0.000 0.510 277 A N 0.068 122.893 122.820 0.009 0.000 2.676 277 A HA 0.571 4.891 4.320 -0.000 0.000 0.258 277 A C -0.413 177.178 177.584 0.011 0.000 0.898 277 A CA -0.321 51.719 52.037 0.006 0.000 1.087 277 A CB 0.526 19.527 19.000 0.001 0.000 1.214 277 A HN 0.121 nan 8.150 nan 0.000 0.474 278 A N 1.524 124.355 122.820 0.019 0.000 2.253 278 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 278 A C -2.608 174.992 177.584 0.027 0.000 1.327 278 A CA -1.297 50.755 52.037 0.024 0.000 0.917 278 A CB -0.211 18.809 19.000 0.034 0.000 1.162 278 A HN 0.261 nan 8.150 nan 0.000 0.535 279 P HA 0.329 nan 4.420 nan 0.000 0.268 279 P C 0.197 177.517 177.300 0.032 0.000 1.205 279 P CA 0.023 63.135 63.100 0.019 0.000 0.771 279 P CB 0.795 32.501 31.700 0.010 0.000 0.858 280 A N 3.630 126.474 122.820 0.039 0.000 2.483 280 A HA 0.202 4.522 4.320 -0.000 0.000 0.238 280 A C 0.319 177.932 177.584 0.050 0.000 1.070 280 A CA -0.246 51.832 52.037 0.068 0.000 0.770 280 A CB -0.371 18.672 19.000 0.071 0.000 1.008 280 A HN 0.539 nan 8.150 nan 0.000 0.497 281 L N 1.049 122.311 121.223 0.064 0.000 2.436 281 L HA 0.172 4.512 4.340 -0.000 0.000 0.265 281 L C 0.237 177.048 176.870 -0.099 0.000 1.168 281 L CA -0.508 54.288 54.840 -0.074 0.000 0.815 281 L CB 0.469 42.403 42.059 -0.207 0.000 1.109 281 L HN 0.712 nan 8.230 nan 0.000 0.462 282 D N 1.499 121.783 120.400 -0.194 0.000 2.339 282 D HA 0.332 4.972 4.640 -0.000 0.000 0.241 282 D C -1.039 175.126 176.300 -0.226 0.000 1.183 282 D CA 0.140 54.075 54.000 -0.109 0.000 0.859 282 D CB 0.170 40.931 40.800 -0.065 0.000 1.067 282 D HN 0.088 nan 8.370 nan 0.000 0.484 283 F N 1.315 121.345 119.950 0.133 0.000 2.561 283 F HA 0.469 4.996 4.527 -0.000 0.000 0.321 283 F C 0.704 176.618 175.800 0.190 0.000 1.065 283 F CA -0.749 57.358 58.000 0.178 0.000 0.934 283 F CB 1.999 41.118 39.000 0.199 0.000 1.215 283 F HN 0.232 nan 8.300 nan 0.000 0.471 284 S N 1.935 117.909 115.700 0.458 0.000 2.595 284 S HA 0.824 5.294 4.470 -0.000 0.000 0.281 284 S C -1.837 173.007 174.600 0.408 0.000 1.117 284 S CA -0.794 57.622 58.200 0.360 0.000 0.873 284 S CB 2.104 65.463 63.200 0.264 0.000 1.108 284 S HN 0.591 nan 8.310 nan 0.000 0.477 285 L N 1.500 122.923 121.223 0.334 0.000 2.343 285 L HA 0.631 4.971 4.340 -0.000 0.000 0.278 285 L C -1.221 175.823 176.870 0.290 0.000 0.996 285 L CA -0.242 54.784 54.840 0.311 0.000 0.831 285 L CB 1.364 43.585 42.059 0.271 0.000 1.232 285 L HN 0.737 nan 8.230 nan 0.000 0.413 286 K N 6.217 126.833 120.400 0.359 0.000 2.450 286 K HA 0.367 4.687 4.320 -0.000 0.000 0.257 286 K C -0.953 175.849 176.600 0.336 0.000 0.953 286 K CA -0.712 55.775 56.287 0.333 0.000 0.844 286 K CB 2.346 35.086 32.500 0.399 0.000 1.103 286 K HN 0.622 nan 8.250 nan 0.000 0.429 287 L N 4.723 126.069 121.223 0.206 0.000 2.418 287 L HA 0.095 4.435 4.340 -0.000 0.000 0.274 287 L C 0.412 177.380 176.870 0.165 0.000 1.135 287 L CA 0.080 54.983 54.840 0.106 0.000 0.870 287 L CB -0.030 42.052 42.059 0.039 0.000 1.154 287 L HN 0.684 nan 8.230 nan 0.000 0.462 288 F N 3.180 123.175 119.950 0.076 0.000 2.746 288 F HA 0.679 5.206 4.527 -0.000 0.000 0.313 288 F C 0.230 176.061 175.800 0.053 0.000 1.095 288 F CA -0.131 57.916 58.000 0.078 0.000 1.224 288 F CB -0.001 39.064 39.000 0.108 0.000 1.060 288 F HN 0.352 nan 8.300 nan 0.000 0.584 289 A N 1.188 123.743 122.820 -0.442 0.000 2.520 289 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 289 A C -1.267 176.182 177.584 -0.225 0.000 1.051 289 A CA -0.741 51.120 52.037 -0.294 0.000 0.690 289 A CB 1.652 20.397 19.000 -0.424 0.000 1.281 289 A HN 0.270 nan 8.150 nan 0.000 0.402 290 K N 1.462 121.797 120.400 -0.108 0.000 2.550 290 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 290 K C -0.976 175.598 176.600 -0.043 0.000 0.943 290 K CA 0.150 56.391 56.287 -0.077 0.000 0.806 290 K CB 1.693 34.165 32.500 -0.047 0.000 1.289 290 K HN 1.299 nan 8.250 nan 0.000 0.435 291 E N 1.378 121.555 120.200 -0.039 0.000 5.926 291 E HA 0.370 4.720 4.350 -0.000 0.000 0.547 291 E C -2.127 174.461 176.600 -0.019 0.000 1.334 291 E CA -0.168 56.220 56.400 -0.020 0.000 2.995 291 E CB -0.619 29.075 29.700 -0.010 0.000 0.819 291 E HN 0.898 nan 8.360 nan 0.000 0.266 292 V N 0.000 119.907 119.914 -0.011 0.000 2.409 292 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 292 V CA 0.000 nan 62.300 nan 0.000 1.235 292 V CB 0.000 nan 31.823 nan 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556