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 2nu6_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.159 176.300 -0.235 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.121 0.000 1.302 2 N N 4.606 123.100 118.700 -0.343 0.000 2.524 2 N HA 0.684 5.423 4.740 -0.002 0.000 0.283 2 N C -1.085 173.972 175.510 -0.755 0.000 1.142 2 N CA -0.183 52.515 53.050 -0.586 0.000 0.984 2 N CB 1.487 39.497 38.487 -0.795 0.000 1.155 2 N HN 0.598 nan 8.380 nan 0.000 0.467 3 L N 0.695 121.552 121.223 -0.609 0.000 2.313 3 L HA 0.391 4.730 4.340 -0.002 0.000 0.268 3 L C 0.470 177.100 176.870 -0.400 0.000 1.010 3 L CA -0.944 53.625 54.840 -0.452 0.000 0.814 3 L CB 1.172 43.035 42.059 -0.326 0.000 1.304 3 L HN 0.356 nan 8.230 nan 0.000 0.441 4 H N 0.492 119.458 119.070 -0.174 0.000 2.547 4 H HA 0.037 4.592 4.556 -0.002 0.000 0.362 4 H C 0.452 175.655 175.328 -0.208 0.000 1.181 4 H CA -0.056 55.938 56.048 -0.090 0.000 1.376 4 H CB 1.680 31.356 29.762 -0.144 0.000 1.488 4 H HN 0.691 nan 8.280 nan 0.000 0.583 5 E N 2.079 122.334 120.200 0.092 0.000 2.118 5 E HA -0.244 4.104 4.350 -0.002 0.000 0.195 5 E C 1.576 178.168 176.600 -0.012 0.000 0.992 5 E CA 1.503 57.911 56.400 0.014 0.000 0.804 5 E CB -0.144 29.602 29.700 0.077 0.000 0.741 5 E HN 0.720 nan 8.360 nan 0.000 0.458 6 Y N 0.244 120.545 120.300 0.001 0.000 2.293 6 Y HA -0.074 4.475 4.550 -0.002 0.000 0.291 6 Y C 1.994 177.858 175.900 -0.060 0.000 1.137 6 Y CA 1.268 59.347 58.100 -0.034 0.000 1.202 6 Y CB -0.545 37.899 38.460 -0.027 0.000 0.990 6 Y HN 0.005 nan 8.280 nan 0.000 0.537 7 Q N 0.794 120.198 119.800 -0.660 0.000 2.123 7 Q HA -0.015 4.324 4.340 -0.002 0.000 0.199 7 Q C 2.623 178.388 176.000 -0.391 0.000 0.966 7 Q CA 1.139 56.621 55.803 -0.535 0.000 0.845 7 Q CB -0.251 28.135 28.738 -0.587 0.000 0.907 7 Q HN 0.663 nan 8.270 nan 0.000 0.439 8 A N 1.532 124.078 122.820 -0.457 0.000 1.898 8 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 8 A C 1.884 178.816 177.584 -1.088 0.000 1.181 8 A CA 1.336 52.918 52.037 -0.758 0.000 0.620 8 A CB -0.219 18.355 19.000 -0.710 0.000 0.819 8 A HN 0.147 nan 8.150 nan 0.000 0.442 9 K N -0.429 119.619 120.400 -0.586 0.000 2.148 9 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 9 K C 2.288 178.807 176.600 -0.135 0.000 1.050 9 K CA 1.401 57.515 56.287 -0.288 0.000 0.942 9 K CB -0.172 32.304 32.500 -0.039 0.000 0.724 9 K HN 0.624 nan 8.250 nan 0.000 0.446 10 Q N 0.809 120.537 119.800 -0.121 0.000 2.050 10 Q HA -0.146 4.192 4.340 -0.002 0.000 0.202 10 Q C 2.251 178.241 176.000 -0.018 0.000 0.980 10 Q CA 1.220 57.007 55.803 -0.026 0.000 0.840 10 Q CB -0.218 28.518 28.738 -0.003 0.000 0.898 10 Q HN 0.264 nan 8.270 nan 0.000 0.424 11 L N -0.098 121.060 121.223 -0.107 0.000 2.013 11 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 11 L C 2.267 179.276 176.870 0.232 0.000 1.073 11 L CA 1.135 55.981 54.840 0.011 0.000 0.753 11 L CB -0.316 41.660 42.059 -0.137 0.000 0.890 11 L HN 0.185 nan 8.230 nan 0.000 0.432 12 F N -0.276 119.709 119.950 0.057 0.000 2.095 12 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 12 F C 2.574 178.429 175.800 0.091 0.000 1.104 12 F CA 0.815 58.848 58.000 0.054 0.000 1.232 12 F CB -1.624 37.377 39.000 0.002 0.000 0.987 12 F HN 0.094 nan 8.300 nan 0.000 0.475 13 A N 0.647 123.622 122.820 0.258 0.000 1.849 13 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 13 A C 2.366 180.026 177.584 0.127 0.000 1.202 13 A CA 2.179 54.304 52.037 0.148 0.000 0.629 13 A CB -1.009 18.044 19.000 0.089 0.000 0.834 13 A HN 0.342 nan 8.150 nan 0.000 0.447 14 R N -2.188 118.384 120.500 0.119 0.000 2.185 14 R HA -0.194 4.145 4.340 -0.002 0.000 0.247 14 R C 0.967 177.224 176.300 -0.072 0.000 1.159 14 R CA 1.748 57.862 56.100 0.023 0.000 0.988 14 R CB -0.401 29.914 30.300 0.025 0.000 0.871 14 R HN 0.693 nan 8.270 nan 0.000 0.458 15 Y N -0.558 119.772 120.300 0.050 0.000 2.571 15 Y HA 0.238 4.787 4.550 -0.002 0.000 0.275 15 Y C 1.302 177.208 175.900 0.010 0.000 1.179 15 Y CA 0.223 58.340 58.100 0.029 0.000 1.242 15 Y CB 0.790 39.274 38.460 0.039 0.000 1.126 15 Y HN 0.216 nan 8.280 nan 0.000 0.524 16 G N 0.812 109.680 108.800 0.112 0.000 2.198 16 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.260 16 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.260 16 G C -0.081 174.850 174.900 0.052 0.000 1.025 16 G CA 0.063 45.200 45.100 0.061 0.000 0.769 16 G HN 0.284 nan 8.290 nan 0.000 0.507 17 L N 0.918 122.188 121.223 0.078 0.000 2.357 17 L HA 0.517 4.856 4.340 -0.002 0.000 0.273 17 L C -1.471 175.414 176.870 0.024 0.000 1.080 17 L CA -2.142 52.697 54.840 -0.001 0.000 0.803 17 L CB 1.318 43.320 42.059 -0.095 0.000 1.174 17 L HN 0.002 nan 8.230 nan 0.000 0.443 18 P HA 0.397 nan 4.420 nan 0.000 0.286 18 P C -1.295 176.021 177.300 0.027 0.000 1.269 18 P CA -0.205 62.900 63.100 0.008 0.000 0.787 18 P CB 1.893 33.587 31.700 -0.011 0.000 0.920 19 A N 4.471 127.325 122.820 0.057 0.000 2.587 19 A HA 0.757 5.076 4.320 -0.002 0.000 0.293 19 A C -2.839 174.767 177.584 0.038 0.000 1.087 19 A CA -1.683 50.401 52.037 0.077 0.000 0.692 19 A CB 0.341 19.435 19.000 0.156 0.000 1.291 19 A HN 0.300 nan 8.150 nan 0.000 0.407 20 P HA 0.251 nan 4.420 nan 0.000 0.270 20 P C -0.507 176.773 177.300 -0.034 0.000 1.227 20 P CA -0.233 62.869 63.100 0.003 0.000 0.788 20 P CB 0.337 32.041 31.700 0.007 0.000 0.926 21 V N 1.266 121.153 119.914 -0.045 0.000 2.488 21 V HA 0.580 4.699 4.120 -0.002 0.000 0.277 21 V C 0.928 176.892 176.094 -0.216 0.000 1.046 21 V CA 0.782 63.012 62.300 -0.117 0.000 0.986 21 V CB 0.184 31.985 31.823 -0.037 0.000 0.989 21 V HN 0.870 nan 8.190 nan 0.000 0.475 22 G N 3.889 112.397 108.800 -0.486 0.000 2.623 22 G HA2 0.656 4.614 3.960 -0.002 0.000 0.290 22 G HA3 0.656 4.614 3.960 -0.002 0.000 0.290 22 G C -2.243 172.118 174.900 -0.899 0.000 1.437 22 G CA -0.505 44.286 45.100 -0.514 0.000 0.798 22 G HN 0.364 nan 8.290 nan 0.000 0.488 23 Y N -0.512 119.788 120.300 -0.001 0.000 2.470 23 Y HA 0.669 5.218 4.550 -0.002 0.000 0.341 23 Y C 0.381 176.223 175.900 -0.097 0.000 1.021 23 Y CA -0.895 57.182 58.100 -0.038 0.000 1.025 23 Y CB 2.527 40.961 38.460 -0.044 0.000 1.266 23 Y HN 0.839 nan 8.280 nan 0.000 0.448 24 A N 2.209 124.999 122.820 -0.050 0.000 2.302 24 A HA 0.608 4.927 4.320 -0.002 0.000 0.295 24 A C -0.702 176.763 177.584 -0.198 0.000 1.235 24 A CA -0.344 51.512 52.037 -0.301 0.000 0.876 24 A CB -0.583 17.884 19.000 -0.888 0.000 1.133 24 A HN 0.809 nan 8.150 nan 0.000 0.533 25 C N 1.748 120.967 119.300 -0.136 0.000 2.435 25 C HA 0.663 5.122 4.460 -0.002 0.000 0.333 25 C C 1.733 176.662 174.990 -0.102 0.000 1.202 25 C CA 0.180 59.142 59.018 -0.092 0.000 1.830 25 C CB 1.313 29.027 27.740 -0.043 0.000 2.326 25 C HN 0.914 nan 8.230 nan 0.000 0.507 26 T N -2.420 112.083 114.554 -0.084 0.000 3.054 26 T HA 0.227 4.576 4.350 -0.002 0.000 0.255 26 T C 0.332 175.005 174.700 -0.046 0.000 1.035 26 T CA 0.206 62.264 62.100 -0.071 0.000 0.941 26 T CB -0.198 68.629 68.868 -0.068 0.000 1.026 26 T HN 0.860 nan 8.240 nan 0.000 0.533 27 T N -1.795 112.735 114.554 -0.040 0.000 2.900 27 T HA 0.540 4.889 4.350 -0.002 0.000 0.303 27 T C -2.717 171.968 174.700 -0.025 0.000 1.142 27 T CA -1.651 60.431 62.100 -0.031 0.000 1.007 27 T CB 2.012 70.860 68.868 -0.033 0.000 1.156 27 T HN -0.355 nan 8.240 nan 0.000 0.490 28 P HA -0.065 nan 4.420 nan 0.000 0.218 28 P C 1.576 178.860 177.300 -0.027 0.000 1.148 28 P CA 0.803 63.897 63.100 -0.011 0.000 0.822 28 P CB 0.145 31.838 31.700 -0.012 0.000 0.784 29 R N 0.340 120.819 120.500 -0.034 0.000 2.073 29 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 29 R C 2.061 178.326 176.300 -0.059 0.000 1.134 29 R CA 1.615 57.688 56.100 -0.045 0.000 0.952 29 R CB -0.422 29.853 30.300 -0.042 0.000 0.850 29 R HN 0.157 nan 8.270 nan 0.000 0.433 30 E N -0.108 120.057 120.200 -0.058 0.000 2.051 30 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 30 E C 1.988 178.543 176.600 -0.076 0.000 0.991 30 E CA 1.170 57.526 56.400 -0.072 0.000 0.799 30 E CB -0.137 29.523 29.700 -0.066 0.000 0.748 30 E HN 0.485 nan 8.360 nan 0.000 0.449 31 A N 2.105 124.893 122.820 -0.053 0.000 1.883 31 A HA -0.291 4.028 4.320 -0.002 0.000 0.217 31 A C 2.098 179.621 177.584 -0.102 0.000 1.186 31 A CA 2.059 54.069 52.037 -0.045 0.000 0.624 31 A CB -0.740 18.264 19.000 0.006 0.000 0.822 31 A HN 0.448 nan 8.150 nan 0.000 0.444 32 E N -0.321 119.816 120.200 -0.105 0.000 2.204 32 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 32 E C 1.581 178.066 176.600 -0.193 0.000 0.989 32 E CA 1.267 57.570 56.400 -0.162 0.000 0.824 32 E CB -0.349 29.286 29.700 -0.110 0.000 0.756 32 E HN 0.747 nan 8.360 nan 0.000 0.477 33 E N 0.609 120.722 120.200 -0.144 0.000 2.285 33 E HA -0.018 4.331 4.350 -0.002 0.000 0.194 33 E C 1.995 178.495 176.600 -0.166 0.000 0.997 33 E CA 0.628 56.943 56.400 -0.142 0.000 0.845 33 E CB 0.051 29.683 29.700 -0.114 0.000 0.782 33 E HN 0.427 nan 8.360 nan 0.000 0.491 34 A N 1.355 124.077 122.820 -0.163 0.000 2.015 34 A HA -0.045 4.274 4.320 -0.002 0.000 0.219 34 A C 2.327 179.826 177.584 -0.142 0.000 1.163 34 A CA 1.265 53.227 52.037 -0.126 0.000 0.646 34 A CB -0.395 18.604 19.000 -0.003 0.000 0.806 34 A HN 0.284 nan 8.150 nan 0.000 0.448 35 A N -0.327 122.272 122.820 -0.368 0.000 1.873 35 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 35 A C 2.446 179.895 177.584 -0.225 0.000 1.193 35 A CA 2.263 53.849 52.037 -0.752 0.000 0.629 35 A CB -1.039 17.168 19.000 -1.321 0.000 0.826 35 A HN 0.439 nan 8.150 nan 0.000 0.447 36 S N -0.865 114.757 115.700 -0.131 0.000 2.423 36 S HA -0.091 4.377 4.470 -0.002 0.000 0.231 36 S C 2.058 176.692 174.600 0.057 0.000 1.014 36 S CA 1.282 59.497 58.200 0.025 0.000 0.965 36 S CB -0.170 63.025 63.200 -0.008 0.000 0.785 36 S HN 0.463 nan 8.310 nan 0.000 0.495 37 K N 1.676 122.083 120.400 0.011 0.000 2.148 37 K HA 0.120 4.439 4.320 -0.002 0.000 0.204 37 K C 1.643 178.351 176.600 0.180 0.000 1.050 37 K CA 0.976 57.280 56.287 0.028 0.000 0.942 37 K CB -0.449 31.963 32.500 -0.146 0.000 0.724 37 K HN 0.403 nan 8.250 nan 0.000 0.446 38 I N -0.831 119.888 120.570 0.248 0.000 2.333 38 I HA -0.047 4.121 4.170 -0.002 0.000 0.246 38 I C 1.435 177.717 176.117 0.276 0.000 1.106 38 I CA 0.826 62.315 61.300 0.314 0.000 1.411 38 I CB -0.049 38.188 38.000 0.394 0.000 1.082 38 I HN 0.334 nan 8.210 nan 0.000 0.420 39 G N 0.017 109.016 108.800 0.331 0.000 2.255 39 G HA2 0.099 4.058 3.960 -0.002 0.000 0.216 39 G HA3 0.099 4.058 3.960 -0.002 0.000 0.216 39 G C -0.705 174.389 174.900 0.322 0.000 1.307 39 G CA -0.391 44.861 45.100 0.254 0.000 1.162 39 G HN 0.433 nan 8.290 nan 0.000 0.494 40 A N 0.347 123.238 122.820 0.118 0.000 2.511 40 A HA 0.638 4.957 4.320 -0.002 0.000 0.242 40 A C 1.385 178.750 177.584 -0.365 0.000 1.069 40 A CA 1.500 53.521 52.037 -0.027 0.000 0.763 40 A CB -0.089 18.874 19.000 -0.061 0.000 1.001 40 A HN 2.342 nan 8.150 nan 0.000 0.498 41 G N 1.725 110.041 108.800 -0.807 0.000 2.583 41 G HA2 0.467 4.426 3.960 -0.002 0.000 0.275 41 G HA3 0.467 4.426 3.960 -0.002 0.000 0.275 41 G C -1.915 172.511 174.900 -0.790 0.000 1.342 41 G CA -0.604 43.472 45.100 -1.706 0.000 1.030 41 G HN 0.704 nan 8.290 nan 0.000 0.520 42 P HA 0.295 nan 4.420 nan 0.000 0.279 42 P C -0.797 176.071 177.300 -0.720 0.000 1.276 42 P CA -0.349 62.286 63.100 -0.774 0.000 0.801 42 P CB 1.173 32.684 31.700 -0.316 0.000 1.127 43 W N -1.027 120.262 121.300 -0.019 0.000 2.781 43 W HA 0.411 5.070 4.660 -0.002 0.000 0.345 43 W C -1.004 175.479 176.519 -0.059 0.000 1.085 43 W CA -0.744 56.585 57.345 -0.026 0.000 1.198 43 W CB 1.903 31.357 29.460 -0.011 0.000 1.423 43 W HN -0.057 nan 8.180 nan 0.000 0.532 44 V N 2.958 122.963 119.914 0.151 0.000 2.439 44 V HA 0.333 4.452 4.120 -0.002 0.000 0.282 44 V C 0.059 176.145 176.094 -0.012 0.000 1.039 44 V CA -0.862 61.453 62.300 0.025 0.000 0.913 44 V CB 0.970 32.798 31.823 0.008 0.000 0.983 44 V HN 0.328 nan 8.190 nan 0.000 0.460 45 V N 2.517 122.331 119.914 -0.168 0.000 2.409 45 V HA 0.719 4.838 4.120 -0.002 0.000 0.291 45 V C -0.594 175.344 176.094 -0.261 0.000 1.020 45 V CA -0.838 61.322 62.300 -0.234 0.000 0.848 45 V CB 1.279 32.819 31.823 -0.472 0.000 0.990 45 V HN 0.897 nan 8.190 nan 0.000 0.430 46 K N 4.208 124.603 120.400 -0.007 0.000 2.463 46 K HA 0.603 4.921 4.320 -0.002 0.000 0.255 46 K C -0.826 175.837 176.600 0.105 0.000 0.942 46 K CA -0.444 55.872 56.287 0.048 0.000 0.814 46 K CB 1.928 34.437 32.500 0.014 0.000 1.122 46 K HN 0.749 nan 8.250 nan 0.000 0.425 47 C N 2.495 121.836 119.300 0.068 0.000 2.679 47 C HA 0.034 4.493 4.460 -0.002 0.000 0.417 47 C C 0.394 175.359 174.990 -0.042 0.000 1.302 47 C CA -0.305 58.669 59.018 -0.074 0.000 1.973 47 C CB -0.310 27.223 27.740 -0.345 0.000 2.715 47 C HN 0.602 nan 8.230 nan 0.000 0.628 48 Q N 2.222 121.995 119.800 -0.046 0.000 2.431 48 Q HA 0.528 4.867 4.340 -0.002 0.000 0.249 48 Q C -0.377 175.653 176.000 0.049 0.000 1.025 48 Q CA -0.038 55.769 55.803 0.007 0.000 0.835 48 Q CB 1.223 29.902 28.738 -0.099 0.000 1.207 48 Q HN 0.720 nan 8.270 nan 0.000 0.490 49 V N -1.298 118.709 119.914 0.154 0.000 2.962 49 V HA 0.421 4.540 4.120 -0.002 0.000 0.313 49 V C 0.803 177.015 176.094 0.196 0.000 1.099 49 V CA -0.807 61.579 62.300 0.144 0.000 0.971 49 V CB 1.787 33.613 31.823 0.005 0.000 1.028 49 V HN 0.772 nan 8.190 nan 0.000 0.430 50 H N 1.556 120.633 119.070 0.011 0.000 2.423 50 H HA 0.234 4.789 4.556 -0.002 0.000 0.297 50 H C 1.570 176.852 175.328 -0.077 0.000 1.075 50 H CA 0.867 56.856 56.048 -0.099 0.000 1.342 50 H CB 0.320 29.981 29.762 -0.168 0.000 1.395 50 H HN 0.933 nan 8.280 nan 0.000 0.530 51 A N 1.070 123.921 122.820 0.051 0.000 2.386 51 A HA 0.396 4.715 4.320 -0.002 0.000 0.246 51 A C 1.008 178.540 177.584 -0.086 0.000 1.089 51 A CA 0.298 52.310 52.037 -0.042 0.000 0.790 51 A CB 0.028 18.980 19.000 -0.080 0.000 1.042 51 A HN 0.383 nan 8.150 nan 0.000 0.497 52 G N -1.982 106.718 108.800 -0.167 0.000 2.613 52 G HA2 0.562 4.521 3.960 -0.002 0.000 0.303 52 G HA3 0.562 4.521 3.960 -0.002 0.000 0.303 52 G C 0.884 175.549 174.900 -0.393 0.000 1.312 52 G CA -0.153 44.830 45.100 -0.194 0.000 1.036 52 G HN 2.239 nan 8.290 nan 0.000 0.513 53 G N -1.122 107.492 108.800 -0.310 0.000 2.160 53 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.251 53 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.251 53 G C 1.209 176.014 174.900 -0.159 0.000 1.008 53 G CA 0.833 45.747 45.100 -0.309 0.000 0.724 53 G HN 0.716 nan 8.290 nan 0.000 0.514 54 R N -0.081 120.345 120.500 -0.123 0.000 2.092 54 R HA 0.046 4.385 4.340 -0.002 0.000 0.231 54 R C 2.988 179.256 176.300 -0.053 0.000 1.119 54 R CA 1.430 57.465 56.100 -0.107 0.000 0.970 54 R CB -0.420 29.820 30.300 -0.099 0.000 0.864 54 R HN 0.433 nan 8.270 nan 0.000 0.440 55 G N 1.671 110.464 108.800 -0.011 0.000 2.511 55 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.216 55 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.216 55 G C 1.134 176.066 174.900 0.053 0.000 1.218 55 G CA 0.645 45.761 45.100 0.026 0.000 0.788 55 G HN 0.233 nan 8.290 nan 0.000 0.560 56 K N 0.757 121.202 120.400 0.076 0.000 2.520 56 K HA 0.090 4.409 4.320 -0.002 0.000 0.197 56 K C 2.021 178.680 176.600 0.099 0.000 1.043 56 K CA 0.599 56.949 56.287 0.104 0.000 0.944 56 K CB -0.027 32.569 32.500 0.161 0.000 0.770 56 K HN 0.317 nan 8.250 nan 0.000 0.480 57 A N -0.246 122.614 122.820 0.067 0.000 2.430 57 A HA 0.339 4.658 4.320 -0.002 0.000 0.243 57 A C 1.157 178.819 177.584 0.129 0.000 1.254 57 A CA 0.399 52.486 52.037 0.083 0.000 0.914 57 A CB 0.187 19.206 19.000 0.031 0.000 0.998 57 A HN 0.304 nan 8.150 nan 0.000 0.515 58 G N -1.483 107.396 108.800 0.133 0.000 2.159 58 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.256 58 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.256 58 G C 1.092 176.142 174.900 0.250 0.000 0.977 58 G CA 0.335 45.581 45.100 0.243 0.000 0.652 58 G HN 1.345 nan 8.290 nan 0.000 0.531 59 G N -0.906 107.860 108.800 -0.056 0.000 3.026 59 G HA2 0.446 4.405 3.960 -0.002 0.000 0.208 59 G HA3 0.446 4.405 3.960 -0.002 0.000 0.208 59 G C 0.208 175.136 174.900 0.047 0.000 1.169 59 G CA 0.907 45.832 45.100 -0.291 0.000 0.788 59 G HN 1.088 nan 8.290 nan 0.000 0.533 60 V N 0.295 120.246 119.914 0.062 0.000 2.623 60 V HA 0.533 4.652 4.120 -0.002 0.000 0.304 60 V C -0.669 175.387 176.094 -0.062 0.000 1.054 60 V CA -0.906 61.377 62.300 -0.028 0.000 0.882 60 V CB 2.092 33.903 31.823 -0.020 0.000 1.002 60 V HN 0.118 nan 8.190 nan 0.000 0.424 61 K N 2.971 123.232 120.400 -0.232 0.000 2.532 61 K HA 0.687 5.006 4.320 -0.002 0.000 0.265 61 K C -1.742 174.755 176.600 -0.173 0.000 0.948 61 K CA -0.857 55.323 56.287 -0.178 0.000 0.842 61 K CB 3.137 35.525 32.500 -0.187 0.000 1.392 61 K HN 0.330 nan 8.250 nan 0.000 0.436 62 V N 2.841 122.711 119.914 -0.075 0.000 2.311 62 V HA 0.228 4.347 4.120 -0.002 0.000 0.275 62 V C 0.012 176.102 176.094 -0.007 0.000 1.022 62 V CA -0.722 61.556 62.300 -0.038 0.000 0.830 62 V CB 1.015 32.821 31.823 -0.028 0.000 1.012 62 V HN 0.564 nan 8.190 nan 0.000 0.452 63 V N 2.680 122.619 119.914 0.042 0.000 2.975 63 V HA 0.723 4.842 4.120 -0.002 0.000 0.318 63 V C 0.310 176.505 176.094 0.169 0.000 1.077 63 V CA -0.628 61.737 62.300 0.109 0.000 1.000 63 V CB 2.121 34.024 31.823 0.133 0.000 1.066 63 V HN 0.807 nan 8.190 nan 0.000 0.452 64 N N -0.172 118.628 118.700 0.166 0.000 2.241 64 N HA 0.247 4.986 4.740 -0.002 0.000 0.238 64 N C -0.206 175.499 175.510 0.324 0.000 1.244 64 N CA 0.273 53.375 53.050 0.087 0.000 0.880 64 N CB 0.426 38.883 38.487 -0.051 0.000 1.179 64 N HN 1.001 nan 8.380 nan 0.000 0.513 65 S N -1.150 114.845 115.700 0.491 0.000 2.540 65 S HA 0.427 4.895 4.470 -0.002 0.000 0.275 65 S C 0.406 175.147 174.600 0.235 0.000 1.123 65 S CA -0.850 57.588 58.200 0.396 0.000 0.907 65 S CB 2.371 65.686 63.200 0.192 0.000 1.081 65 S HN 0.020 nan 8.310 nan 0.000 0.476 66 K N 1.286 121.712 120.400 0.042 0.000 2.074 66 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 66 K C 1.320 177.893 176.600 -0.045 0.000 1.048 66 K CA 2.105 58.295 56.287 -0.163 0.000 0.926 66 K CB -0.311 32.097 32.500 -0.153 0.000 0.713 66 K HN 0.658 nan 8.250 nan 0.000 0.444 67 E N 1.040 121.249 120.200 0.015 0.000 2.219 67 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 67 E C 1.480 178.111 176.600 0.052 0.000 0.998 67 E CA 1.333 57.750 56.400 0.028 0.000 0.818 67 E CB -0.168 29.555 29.700 0.039 0.000 0.741 67 E HN 0.276 nan 8.360 nan 0.000 0.477 68 D N -0.345 120.103 120.400 0.081 0.000 2.162 68 D HA 0.012 4.651 4.640 -0.002 0.000 0.205 68 D C 1.989 178.372 176.300 0.139 0.000 0.964 68 D CA 0.453 54.523 54.000 0.116 0.000 0.847 68 D CB -0.056 40.827 40.800 0.139 0.000 0.988 68 D HN 0.172 nan 8.370 nan 0.000 0.480 69 I N 0.927 121.548 120.570 0.085 0.000 2.127 69 I HA -0.311 3.858 4.170 -0.002 0.000 0.241 69 I C 2.627 178.822 176.117 0.129 0.000 1.075 69 I CA 1.079 62.425 61.300 0.076 0.000 1.334 69 I CB -0.215 37.733 38.000 -0.088 0.000 1.040 69 I HN -0.048 nan 8.210 nan 0.000 0.405 70 R N 1.435 121.968 120.500 0.055 0.000 2.094 70 R HA -0.219 4.120 4.340 -0.002 0.000 0.239 70 R C 2.350 178.692 176.300 0.069 0.000 1.137 70 R CA 2.081 58.207 56.100 0.044 0.000 0.943 70 R CB -0.473 29.832 30.300 0.008 0.000 0.850 70 R HN 0.352 nan 8.270 nan 0.000 0.433 71 A N 0.091 122.961 122.820 0.084 0.000 1.908 71 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 71 A C 2.111 179.751 177.584 0.094 0.000 1.181 71 A CA 1.486 53.563 52.037 0.067 0.000 0.627 71 A CB -0.923 18.122 19.000 0.075 0.000 0.818 71 A HN 0.555 nan 8.150 nan 0.000 0.445 72 F N 0.974 120.958 119.950 0.056 0.000 2.069 72 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 72 F C 2.600 178.499 175.800 0.166 0.000 1.113 72 F CA 1.449 59.531 58.000 0.137 0.000 1.214 72 F CB -0.640 38.464 39.000 0.173 0.000 0.978 72 F HN 0.252 nan 8.300 nan 0.000 0.474 73 A N -0.291 122.641 122.820 0.187 0.000 1.917 73 A HA -0.265 4.053 4.320 -0.002 0.000 0.219 73 A C 2.145 179.713 177.584 -0.028 0.000 1.182 73 A CA 2.069 54.151 52.037 0.074 0.000 0.633 73 A CB -1.041 18.017 19.000 0.095 0.000 0.819 73 A HN 0.576 nan 8.150 nan 0.000 0.448 74 E N -0.778 119.398 120.200 -0.040 0.000 2.106 74 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 74 E C 2.015 178.519 176.600 -0.160 0.000 0.984 74 E CA 1.173 57.526 56.400 -0.078 0.000 0.806 74 E CB -0.141 29.523 29.700 -0.060 0.000 0.750 74 E HN 0.693 nan 8.360 nan 0.000 0.458 75 N N -0.538 118.003 118.700 -0.265 0.000 2.120 75 N HA -0.159 4.580 4.740 -0.002 0.000 0.188 75 N C 1.127 176.253 175.510 -0.641 0.000 1.024 75 N CA 1.422 54.170 53.050 -0.503 0.000 0.852 75 N CB -0.065 38.007 38.487 -0.691 0.000 1.003 75 N HN 0.208 nan 8.380 nan 0.000 0.424 76 W N 0.192 121.298 121.300 -0.323 0.000 2.640 76 W HA 0.362 5.021 4.660 -0.002 0.000 0.271 76 W C 0.141 176.552 176.519 -0.180 0.000 1.218 76 W CA -0.715 56.456 57.345 -0.289 0.000 1.382 76 W CB -0.127 29.055 29.460 -0.464 0.000 1.067 76 W HN -0.134 nan 8.180 nan 0.000 0.590 77 L N 1.753 123.012 121.223 0.059 0.000 2.601 77 L HA 0.059 4.398 4.340 -0.002 0.000 0.277 77 L C 1.539 178.417 176.870 0.013 0.000 1.219 77 L CA 1.385 56.242 54.840 0.027 0.000 0.915 77 L CB -0.187 41.870 42.059 -0.002 0.000 1.160 77 L HN 0.529 nan 8.230 nan 0.000 0.494 78 G N 2.328 111.140 108.800 0.021 0.000 2.234 78 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 78 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 78 G C 0.362 175.277 174.900 0.026 0.000 0.987 78 G CA 0.489 45.597 45.100 0.012 0.000 0.625 78 G HN 0.599 nan 8.290 nan 0.000 0.532 79 K N 0.462 120.896 120.400 0.057 0.000 2.109 79 K HA 0.662 4.981 4.320 -0.002 0.000 0.243 79 K C 0.210 176.895 176.600 0.143 0.000 1.006 79 K CA -0.938 55.396 56.287 0.078 0.000 0.917 79 K CB 0.589 33.114 32.500 0.042 0.000 1.081 79 K HN 0.233 nan 8.250 nan 0.000 0.468 80 R N 1.848 122.436 120.500 0.146 0.000 2.393 80 R HA 0.308 4.647 4.340 -0.002 0.000 0.310 80 R C -0.900 175.523 176.300 0.205 0.000 0.968 80 R CA -0.995 55.184 56.100 0.132 0.000 0.867 80 R CB 1.088 31.437 30.300 0.080 0.000 1.124 80 R HN 0.360 nan 8.270 nan 0.000 0.450 81 L N 3.464 124.753 121.223 0.109 0.000 2.292 81 L HA 0.343 4.682 4.340 -0.002 0.000 0.284 81 L C -0.918 175.964 176.870 0.020 0.000 1.065 81 L CA -0.329 54.527 54.840 0.026 0.000 0.806 81 L CB 1.719 43.628 42.059 -0.249 0.000 1.175 81 L HN 0.321 nan 8.230 nan 0.000 0.431 82 V N 4.723 124.670 119.914 0.056 0.000 2.384 82 V HA 0.650 4.769 4.120 -0.002 0.000 0.287 82 V C 0.324 176.427 176.094 0.015 0.000 1.020 82 V CA -0.083 62.241 62.300 0.040 0.000 0.850 82 V CB 1.421 33.286 31.823 0.071 0.000 0.987 82 V HN 0.982 nan 8.190 nan 0.000 0.436 83 T N 1.123 115.660 114.554 -0.027 0.000 2.883 83 T HA 0.442 4.791 4.350 -0.002 0.000 0.284 83 T C 0.733 175.418 174.700 -0.024 0.000 1.041 83 T CA -0.331 61.727 62.100 -0.070 0.000 1.007 83 T CB 1.307 70.049 68.868 -0.210 0.000 1.220 83 T HN 0.599 nan 8.240 nan 0.000 0.552 84 Y N -0.509 119.804 120.300 0.021 0.000 2.616 84 Y HA 0.291 4.839 4.550 -0.002 0.000 0.296 84 Y C 1.876 177.786 175.900 0.015 0.000 1.154 84 Y CA 0.423 58.534 58.100 0.019 0.000 1.325 84 Y CB -0.688 37.783 38.460 0.018 0.000 1.007 84 Y HN 0.603 nan 8.280 nan 0.000 0.542 85 Q N 0.962 120.635 119.800 -0.212 0.000 2.282 85 Q HA 0.154 4.493 4.340 -0.002 0.000 0.206 85 Q C 0.223 176.197 176.000 -0.043 0.000 0.878 85 Q CA 0.442 56.182 55.803 -0.105 0.000 0.944 85 Q CB 0.577 29.152 28.738 -0.272 0.000 1.100 85 Q HN 0.593 nan 8.270 nan 0.000 0.509 86 T N -2.099 112.437 114.554 -0.029 0.000 2.940 86 T HA 0.347 4.695 4.350 -0.002 0.000 0.288 86 T C -0.120 174.593 174.700 0.022 0.000 1.045 86 T CA -0.970 61.127 62.100 -0.005 0.000 1.018 86 T CB 1.691 70.552 68.868 -0.011 0.000 1.151 86 T HN 0.032 nan 8.240 nan 0.000 0.529 87 D N 0.200 120.616 120.400 0.026 0.000 2.414 87 D HA 0.412 5.051 4.640 -0.002 0.000 0.259 87 D C 1.579 177.902 176.300 0.038 0.000 1.269 87 D CA -0.229 53.791 54.000 0.034 0.000 1.028 87 D CB -0.019 40.801 40.800 0.032 0.000 1.093 87 D HN 0.674 nan 8.370 nan 0.000 0.545 88 A N -0.337 122.508 122.820 0.041 0.000 2.125 88 A HA -0.184 4.134 4.320 -0.002 0.000 0.219 88 A C 1.845 179.456 177.584 0.044 0.000 1.156 88 A CA 1.338 53.401 52.037 0.044 0.000 0.671 88 A CB -1.037 17.988 19.000 0.041 0.000 0.794 88 A HN 0.587 nan 8.150 nan 0.000 0.459 89 N N -0.739 117.986 118.700 0.041 0.000 2.463 89 N HA 0.240 4.979 4.740 -0.002 0.000 0.181 89 N C 0.942 176.478 175.510 0.042 0.000 1.078 89 N CA 1.147 54.222 53.050 0.041 0.000 0.902 89 N CB -0.028 38.483 38.487 0.040 0.000 0.970 89 N HN 0.663 nan 8.380 nan 0.000 0.451 90 G N -0.062 108.761 108.800 0.038 0.000 2.877 90 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.279 90 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.279 90 G C -0.877 174.037 174.900 0.024 0.000 1.431 90 G CA -0.489 44.630 45.100 0.033 0.000 0.883 90 G HN 0.346 nan 8.290 nan 0.000 0.547 91 Q N 0.682 120.489 119.800 0.012 0.000 2.365 91 Q HA 0.513 4.852 4.340 -0.002 0.000 0.269 91 Q C -2.268 173.737 176.000 0.009 0.000 1.061 91 Q CA -1.837 53.967 55.803 0.002 0.000 0.816 91 Q CB 2.996 31.724 28.738 -0.018 0.000 1.325 91 Q HN 0.560 nan 8.270 nan 0.000 0.446 92 P HA -0.018 nan 4.420 nan 0.000 0.268 92 P C -0.684 176.620 177.300 0.007 0.000 1.204 92 P CA 0.035 63.147 63.100 0.020 0.000 0.768 92 P CB 0.721 32.430 31.700 0.016 0.000 0.842 93 V N 4.855 124.781 119.914 0.020 0.000 2.318 93 V HA 0.178 4.296 4.120 -0.002 0.000 0.271 93 V C 1.216 177.302 176.094 -0.013 0.000 1.030 93 V CA -0.074 62.221 62.300 -0.009 0.000 0.844 93 V CB 0.216 32.048 31.823 0.015 0.000 1.015 93 V HN 0.554 nan 8.190 nan 0.000 0.460 94 N N 3.294 121.963 118.700 -0.052 0.000 2.197 94 N HA 0.153 4.892 4.740 -0.002 0.000 0.201 94 N C 0.155 175.609 175.510 -0.094 0.000 1.148 94 N CA 0.052 53.070 53.050 -0.053 0.000 0.883 94 N CB 1.420 39.883 38.487 -0.039 0.000 1.012 94 N HN 0.607 nan 8.380 nan 0.000 0.507 95 Q N 0.209 119.926 119.800 -0.139 0.000 2.389 95 Q HA 0.515 4.854 4.340 -0.002 0.000 0.277 95 Q C -1.223 174.704 176.000 -0.121 0.000 1.082 95 Q CA -0.381 55.309 55.803 -0.188 0.000 0.810 95 Q CB 2.817 31.330 28.738 -0.375 0.000 1.374 95 Q HN -0.038 nan 8.270 nan 0.000 0.422 96 I N 2.476 123.001 120.570 -0.076 0.000 2.436 96 I HA 0.321 4.490 4.170 -0.002 0.000 0.289 96 I C -1.027 175.084 176.117 -0.010 0.000 1.010 96 I CA -0.836 60.484 61.300 0.033 0.000 1.098 96 I CB 1.386 39.470 38.000 0.140 0.000 1.266 96 I HN 0.538 nan 8.210 nan 0.000 0.434 97 L N 8.319 129.550 121.223 0.013 0.000 2.276 97 L HA 0.479 4.818 4.340 -0.002 0.000 0.286 97 L C -0.612 176.274 176.870 0.026 0.000 1.061 97 L CA -0.115 54.723 54.840 -0.003 0.000 0.807 97 L CB 1.350 43.426 42.059 0.027 0.000 1.177 97 L HN 0.295 nan 8.230 nan 0.000 0.429 98 V N 6.153 126.084 119.914 0.028 0.000 2.334 98 V HA 0.479 4.598 4.120 -0.002 0.000 0.281 98 V C -0.095 176.029 176.094 0.050 0.000 1.016 98 V CA -0.534 61.795 62.300 0.048 0.000 0.832 98 V CB 0.938 32.787 31.823 0.044 0.000 0.999 98 V HN 0.904 nan 8.190 nan 0.000 0.439 99 E N 4.027 124.267 120.200 0.066 0.000 2.339 99 E HA 0.867 5.216 4.350 -0.002 0.000 0.262 99 E C -0.389 176.292 176.600 0.136 0.000 0.934 99 E CA -1.146 55.286 56.400 0.054 0.000 0.802 99 E CB 2.101 31.805 29.700 0.006 0.000 1.275 99 E HN 0.572 nan 8.360 nan 0.000 0.427 100 A N 0.823 123.705 122.820 0.103 0.000 2.445 100 A HA 0.469 4.788 4.320 -0.002 0.000 0.242 100 A C 0.361 177.964 177.584 0.032 0.000 1.075 100 A CA 0.198 52.293 52.037 0.096 0.000 0.777 100 A CB 0.002 19.037 19.000 0.058 0.000 1.013 100 A HN 0.706 nan 8.150 nan 0.000 0.493 101 A N 2.033 124.839 122.820 -0.024 0.000 2.445 101 A HA 0.534 4.852 4.320 -0.002 0.000 0.242 101 A C 0.578 178.144 177.584 -0.031 0.000 1.075 101 A CA 0.350 52.361 52.037 -0.044 0.000 0.777 101 A CB -0.118 18.820 19.000 -0.104 0.000 1.013 101 A HN 0.860 nan 8.150 nan 0.000 0.493 102 T N 1.729 116.271 114.554 -0.019 0.000 2.829 102 T HA 0.351 4.700 4.350 -0.002 0.000 0.280 102 T C -0.909 173.782 174.700 -0.014 0.000 0.999 102 T CA -0.441 61.653 62.100 -0.011 0.000 0.983 102 T CB 1.042 69.910 68.868 0.001 0.000 0.968 102 T HN 0.583 nan 8.240 nan 0.000 0.446 103 D N 3.187 123.580 120.400 -0.013 0.000 2.422 103 D HA 0.224 4.863 4.640 -0.002 0.000 0.227 103 D C 0.194 176.493 176.300 -0.002 0.000 1.190 103 D CA -0.009 53.984 54.000 -0.011 0.000 0.905 103 D CB 0.409 41.202 40.800 -0.012 0.000 1.034 103 D HN 0.444 nan 8.370 nan 0.000 0.507 104 I N 1.784 122.354 120.570 0.001 0.000 2.452 104 I HA 0.074 4.243 4.170 -0.002 0.000 0.287 104 I C 1.356 177.479 176.117 0.010 0.000 1.079 104 I CA -0.153 61.153 61.300 0.009 0.000 1.387 104 I CB 1.433 39.441 38.000 0.013 0.000 1.404 104 I HN 0.306 nan 8.210 nan 0.000 0.522 105 A N 6.530 129.358 122.820 0.013 0.000 1.944 105 A HA 0.199 4.518 4.320 -0.002 0.000 0.207 105 A C 0.853 178.447 177.584 0.017 0.000 1.265 105 A CA 0.635 52.679 52.037 0.013 0.000 0.712 105 A CB 0.358 19.366 19.000 0.012 0.000 0.915 105 A HN 0.682 nan 8.150 nan 0.000 0.470 106 K N 0.093 120.507 120.400 0.023 0.000 2.532 106 K HA 0.435 4.753 4.320 -0.002 0.000 0.265 106 K C -1.808 174.814 176.600 0.037 0.000 0.948 106 K CA -0.458 55.846 56.287 0.028 0.000 0.842 106 K CB 1.659 34.176 32.500 0.027 0.000 1.392 106 K HN 0.261 nan 8.250 nan 0.000 0.436 107 E N 3.694 123.921 120.200 0.044 0.000 2.155 107 E HA 0.327 4.676 4.350 -0.002 0.000 0.264 107 E C -0.739 175.908 176.600 0.079 0.000 0.886 107 E CA -0.560 55.874 56.400 0.058 0.000 0.752 107 E CB 1.508 31.242 29.700 0.057 0.000 1.133 107 E HN 0.345 nan 8.360 nan 0.000 0.414 108 L N 2.067 123.347 121.223 0.095 0.000 2.298 108 L HA 0.573 4.912 4.340 -0.002 0.000 0.268 108 L C -0.812 176.165 176.870 0.179 0.000 1.010 108 L CA -1.281 53.640 54.840 0.135 0.000 0.812 108 L CB 0.888 43.032 42.059 0.142 0.000 1.331 108 L HN 0.512 nan 8.230 nan 0.000 0.450 109 Y N 1.336 121.687 120.300 0.086 0.000 2.391 109 Y HA 0.683 5.232 4.550 -0.002 0.000 0.341 109 Y C -1.510 174.466 175.900 0.127 0.000 0.965 109 Y CA -0.996 57.153 58.100 0.081 0.000 1.067 109 Y CB 1.785 40.275 38.460 0.050 0.000 1.199 109 Y HN 0.375 nan 8.280 nan 0.000 0.450 110 L N 5.669 126.699 121.223 -0.322 0.000 2.470 110 L HA 0.980 5.319 4.340 -0.002 0.000 0.268 110 L C -0.951 175.705 176.870 -0.358 0.000 0.964 110 L CA -0.077 54.737 54.840 -0.042 0.000 0.839 110 L CB 2.050 44.137 42.059 0.046 0.000 1.276 110 L HN 0.809 nan 8.230 nan 0.000 0.403 111 G N 2.692 111.448 108.800 -0.073 0.000 2.660 111 G HA2 0.907 4.866 3.960 -0.002 0.000 0.290 111 G HA3 0.907 4.866 3.960 -0.002 0.000 0.290 111 G C -2.154 172.585 174.900 -0.269 0.000 1.432 111 G CA -0.171 44.837 45.100 -0.154 0.000 0.807 111 G HN 1.050 nan 8.290 nan 0.000 0.485 112 A N -0.898 121.667 122.820 -0.425 0.000 2.574 112 A HA 0.974 5.293 4.320 -0.002 0.000 0.297 112 A C -0.501 176.908 177.584 -0.292 0.000 1.062 112 A CA -0.071 51.508 52.037 -0.762 0.000 0.686 112 A CB 1.622 19.422 19.000 -2.001 0.000 1.285 112 A HN 2.286 nan 8.150 nan 0.000 0.403 113 V N -1.617 118.139 119.914 -0.263 0.000 3.181 113 V HA 0.846 4.964 4.120 -0.002 0.000 0.307 113 V C -0.741 175.318 176.094 -0.058 0.000 1.310 113 V CA -0.927 61.365 62.300 -0.013 0.000 1.067 113 V CB 1.363 33.186 31.823 0.001 0.000 1.081 113 V HN 0.881 nan 8.190 nan 0.000 0.453 114 V N 2.130 122.092 119.914 0.081 0.000 2.385 114 V HA 0.358 4.477 4.120 -0.002 0.000 0.269 114 V C -0.247 175.855 176.094 0.013 0.000 1.043 114 V CA 0.123 62.453 62.300 0.049 0.000 0.906 114 V CB 0.793 32.681 31.823 0.109 0.000 0.995 114 V HN 0.986 nan 8.190 nan 0.000 0.467 115 D N 4.991 125.387 120.400 -0.007 0.000 2.316 115 D HA 0.184 4.822 4.640 -0.002 0.000 0.245 115 D C 1.197 177.500 176.300 0.006 0.000 1.171 115 D CA -0.260 53.738 54.000 -0.003 0.000 0.856 115 D CB 0.974 41.770 40.800 -0.006 0.000 1.090 115 D HN 0.411 nan 8.370 nan 0.000 0.476 116 R N 2.211 122.715 120.500 0.006 0.000 2.148 116 R HA -0.078 4.261 4.340 -0.002 0.000 0.223 116 R C 1.897 178.201 176.300 0.007 0.000 1.088 116 R CA 0.432 56.537 56.100 0.008 0.000 0.985 116 R CB -0.084 30.219 30.300 0.005 0.000 0.880 116 R HN 0.346 nan 8.270 nan 0.000 0.451 117 S N 0.802 116.505 115.700 0.005 0.000 2.371 117 S HA -0.090 4.378 4.470 -0.002 0.000 0.224 117 S C 1.858 176.464 174.600 0.010 0.000 1.029 117 S CA 1.634 59.838 58.200 0.006 0.000 0.978 117 S CB 0.051 63.253 63.200 0.004 0.000 0.833 117 S HN 0.430 nan 8.310 nan 0.000 0.466 118 S N 0.311 116.018 115.700 0.011 0.000 2.535 118 S HA 0.312 4.780 4.470 -0.002 0.000 0.214 118 S C 0.466 175.076 174.600 0.017 0.000 0.980 118 S CA -0.280 57.930 58.200 0.016 0.000 0.907 118 S CB -0.277 62.935 63.200 0.019 0.000 0.790 118 S HN 0.595 nan 8.310 nan 0.000 0.510 119 R N 1.095 121.604 120.500 0.016 0.000 3.336 119 R HA -0.109 4.230 4.340 -0.002 0.000 0.260 119 R C -0.759 175.553 176.300 0.021 0.000 1.032 119 R CA 0.478 56.590 56.100 0.019 0.000 0.693 119 R CB -1.527 28.785 30.300 0.020 0.000 1.134 119 R HN 0.369 nan 8.270 nan 0.000 0.433 120 R N -0.681 119.828 120.500 0.015 0.000 2.764 120 R HA 0.468 4.807 4.340 -0.002 0.000 0.270 120 R C -0.463 175.824 176.300 -0.021 0.000 1.014 120 R CA -1.065 55.040 56.100 0.009 0.000 0.904 120 R CB 1.387 31.697 30.300 0.018 0.000 1.236 120 R HN -0.038 nan 8.270 nan 0.000 0.466 121 V N 1.692 121.572 119.914 -0.058 0.000 2.498 121 V HA 0.326 4.445 4.120 -0.002 0.000 0.279 121 V C -0.113 175.906 176.094 -0.125 0.000 1.048 121 V CA -0.405 61.770 62.300 -0.209 0.000 0.967 121 V CB 1.575 33.173 31.823 -0.374 0.000 0.988 121 V HN 0.360 nan 8.190 nan 0.000 0.473 122 V N 5.753 125.568 119.914 -0.165 0.000 2.531 122 V HA 0.485 4.604 4.120 -0.002 0.000 0.301 122 V C -0.665 175.385 176.094 -0.075 0.000 1.034 122 V CA -0.620 61.669 62.300 -0.020 0.000 0.865 122 V CB 1.716 33.535 31.823 -0.007 0.000 0.995 122 V HN 0.627 nan 8.190 nan 0.000 0.424 123 F N 5.502 125.454 119.950 0.003 0.000 2.399 123 F HA 0.718 5.244 4.527 -0.002 0.000 0.334 123 F C 0.440 176.307 175.800 0.112 0.000 1.097 123 F CA -0.580 57.463 58.000 0.073 0.000 1.076 123 F CB 1.695 40.830 39.000 0.225 0.000 1.162 123 F HN 0.394 nan 8.300 nan 0.000 0.495 124 M N 2.731 122.476 119.600 0.241 0.000 2.393 124 M HA 0.907 5.386 4.480 -0.002 0.000 0.299 124 M C -1.594 174.916 176.300 0.349 0.000 1.103 124 M CA -0.855 54.583 55.300 0.231 0.000 0.910 124 M CB 2.018 34.695 32.600 0.129 0.000 1.659 124 M HN 0.544 nan 8.290 nan 0.000 0.445 125 A N 1.813 124.822 122.820 0.316 0.000 2.435 125 A HA 0.905 5.223 4.320 -0.002 0.000 0.304 125 A C -1.083 176.655 177.584 0.256 0.000 1.064 125 A CA -0.679 51.577 52.037 0.365 0.000 0.727 125 A CB 2.178 21.395 19.000 0.362 0.000 1.284 125 A HN 0.890 nan 8.150 nan 0.000 0.415 126 S N -0.877 114.977 115.700 0.255 0.000 2.556 126 S HA 0.570 5.038 4.470 -0.002 0.000 0.271 126 S C 0.777 175.459 174.600 0.136 0.000 1.135 126 S CA 0.324 58.602 58.200 0.131 0.000 0.858 126 S CB 1.417 64.611 63.200 -0.010 0.000 1.114 126 S HN 1.396 nan 8.310 nan 0.000 0.468 127 T N -0.081 114.526 114.554 0.088 0.000 3.100 127 T HA 0.195 4.544 4.350 -0.002 0.000 0.253 127 T C 0.215 174.950 174.700 0.059 0.000 1.118 127 T CA 0.277 62.420 62.100 0.071 0.000 1.058 127 T CB -0.143 68.758 68.868 0.056 0.000 0.953 127 T HN 0.451 nan 8.240 nan 0.000 0.515 128 E N 2.521 122.744 120.200 0.038 0.000 2.515 128 E HA 0.338 4.686 4.350 -0.002 0.000 0.315 128 E C 0.763 177.401 176.600 0.064 0.000 1.523 128 E CA -0.307 56.105 56.400 0.019 0.000 1.704 128 E CB -0.294 29.380 29.700 -0.044 0.000 1.395 128 E HN 0.629 nan 8.360 nan 0.000 0.490 129 G N -0.902 107.962 108.800 0.107 0.000 2.539 129 G HA2 0.397 4.356 3.960 -0.002 0.000 0.258 129 G HA3 0.397 4.356 3.960 -0.002 0.000 0.258 129 G C 1.014 175.980 174.900 0.109 0.000 1.202 129 G CA 0.019 45.211 45.100 0.153 0.000 0.851 129 G HN 0.365 nan 8.290 nan 0.000 0.556 130 G N -1.463 107.413 108.800 0.126 0.000 2.234 130 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.260 130 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.260 130 G C 0.305 175.257 174.900 0.087 0.000 0.987 130 G CA 0.531 45.687 45.100 0.094 0.000 0.625 130 G HN 1.325 nan 8.290 nan 0.000 0.532 131 V N 1.292 121.256 119.914 0.082 0.000 2.532 131 V HA 0.561 4.680 4.120 -0.002 0.000 0.295 131 V C 0.285 176.410 176.094 0.052 0.000 1.041 131 V CA -1.355 60.972 62.300 0.046 0.000 0.926 131 V CB 1.835 33.660 31.823 0.004 0.000 0.992 131 V HN 0.231 nan 8.190 nan 0.000 0.457 132 E N 2.952 123.178 120.200 0.045 0.000 2.415 132 E HA 0.061 4.410 4.350 -0.002 0.000 0.260 132 E C 1.027 177.607 176.600 -0.034 0.000 1.016 132 E CA 0.084 56.516 56.400 0.053 0.000 0.924 132 E CB 0.711 30.450 29.700 0.065 0.000 0.961 132 E HN 0.601 nan 8.360 nan 0.000 0.459 133 I N 2.657 123.177 120.570 -0.083 0.000 2.264 133 I HA -0.319 3.850 4.170 -0.002 0.000 0.248 133 I C 1.926 177.928 176.117 -0.192 0.000 1.111 133 I CA 1.558 62.685 61.300 -0.288 0.000 1.382 133 I CB 0.056 37.695 38.000 -0.602 0.000 1.060 133 I HN 0.635 nan 8.210 nan 0.000 0.418 134 E N 0.859 120.999 120.200 -0.101 0.000 2.118 134 E HA -0.316 4.033 4.350 -0.002 0.000 0.195 134 E C 2.266 178.818 176.600 -0.081 0.000 0.992 134 E CA 1.568 57.923 56.400 -0.075 0.000 0.804 134 E CB -0.067 29.613 29.700 -0.033 0.000 0.741 134 E HN 0.411 nan 8.360 nan 0.000 0.458 135 K N -0.082 120.271 120.400 -0.079 0.000 2.031 135 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 135 K C 2.059 178.602 176.600 -0.094 0.000 1.049 135 K CA 1.262 57.503 56.287 -0.077 0.000 0.939 135 K CB 0.037 32.496 32.500 -0.067 0.000 0.717 135 K HN 0.039 nan 8.250 nan 0.000 0.438 136 V N 1.571 121.412 119.914 -0.122 0.000 2.332 136 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 136 V C 2.430 178.425 176.094 -0.164 0.000 1.055 136 V CA 2.080 64.289 62.300 -0.151 0.000 1.038 136 V CB -0.761 30.945 31.823 -0.195 0.000 0.651 136 V HN 0.482 nan 8.190 nan 0.000 0.450 137 A N -0.849 121.876 122.820 -0.158 0.000 2.015 137 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 137 A C 2.263 179.788 177.584 -0.098 0.000 1.163 137 A CA 1.692 53.646 52.037 -0.138 0.000 0.646 137 A CB -0.354 18.572 19.000 -0.124 0.000 0.806 137 A HN 0.486 nan 8.150 nan 0.000 0.448 138 E N 0.337 120.487 120.200 -0.084 0.000 2.021 138 E HA -0.112 4.237 4.350 -0.002 0.000 0.189 138 E C 1.927 178.497 176.600 -0.050 0.000 0.980 138 E CA 1.532 57.896 56.400 -0.059 0.000 0.803 138 E CB -0.236 29.431 29.700 -0.054 0.000 0.766 138 E HN 0.745 nan 8.360 nan 0.000 0.449 139 E N -0.514 119.651 120.200 -0.059 0.000 2.051 139 E HA -0.031 4.318 4.350 -0.002 0.000 0.189 139 E C 0.628 177.204 176.600 -0.041 0.000 0.979 139 E CA 1.358 57.733 56.400 -0.042 0.000 0.803 139 E CB 0.116 29.790 29.700 -0.044 0.000 0.761 139 E HN 0.189 nan 8.360 nan 0.000 0.451 140 T N -1.089 113.397 114.554 -0.112 0.000 3.401 140 T HA 0.216 4.565 4.350 -0.002 0.000 0.341 140 T C -2.283 172.180 174.700 -0.393 0.000 1.674 140 T CA -1.878 60.088 62.100 -0.223 0.000 1.600 140 T CB 1.066 69.762 68.868 -0.286 0.000 0.974 140 T HN -0.181 nan 8.240 nan 0.000 0.672 141 P HA -0.280 nan 4.420 nan 0.000 0.215 141 P C 1.624 178.773 177.300 -0.252 0.000 1.163 141 P CA 1.766 64.765 63.100 -0.167 0.000 0.894 141 P CB -0.282 31.391 31.700 -0.045 0.000 0.791 142 H N -0.596 118.420 119.070 -0.090 0.000 2.557 142 H HA -0.013 4.542 4.556 -0.002 0.000 0.287 142 H C 1.658 176.865 175.328 -0.201 0.000 1.043 142 H CA 0.546 56.531 56.048 -0.104 0.000 1.226 142 H CB -1.260 28.476 29.762 -0.042 0.000 1.361 142 H HN 0.219 nan 8.280 nan 0.000 0.592 143 L N 0.721 121.521 121.223 -0.705 0.000 2.591 143 L HA 0.223 4.562 4.340 -0.002 0.000 0.228 143 L C 0.649 177.188 176.870 -0.552 0.000 1.133 143 L CA 0.101 54.636 54.840 -0.509 0.000 0.880 143 L CB 0.195 42.023 42.059 -0.386 0.000 1.033 143 L HN 0.123 nan 8.230 nan 0.000 0.450 144 I N 0.080 120.341 120.570 -0.514 0.000 2.312 144 I HA 0.185 4.354 4.170 -0.002 0.000 0.290 144 I C -0.159 175.706 176.117 -0.419 0.000 1.008 144 I CA -0.434 60.633 61.300 -0.389 0.000 1.226 144 I CB 0.871 38.724 38.000 -0.245 0.000 1.371 144 I HN 0.036 nan 8.210 nan 0.000 0.468 145 H N 6.248 125.323 119.070 0.008 0.000 2.479 145 H HA 0.555 5.110 4.556 -0.002 0.000 0.335 145 H C -0.679 174.681 175.328 0.052 0.000 1.142 145 H CA -0.661 55.401 56.048 0.023 0.000 1.234 145 H CB 1.756 31.524 29.762 0.010 0.000 1.503 145 H HN 0.450 nan 8.280 nan 0.000 0.510 146 K N 1.194 121.689 120.400 0.159 0.000 2.435 146 K HA 0.563 4.882 4.320 -0.002 0.000 0.251 146 K C -0.928 175.740 176.600 0.113 0.000 0.954 146 K CA -0.976 55.390 56.287 0.131 0.000 0.820 146 K CB 3.042 35.594 32.500 0.086 0.000 1.292 146 K HN 0.367 nan 8.250 nan 0.000 0.436 147 V N -1.946 118.047 119.914 0.132 0.000 2.925 147 V HA 0.890 5.009 4.120 -0.002 0.000 0.311 147 V C -0.967 175.208 176.094 0.136 0.000 1.104 147 V CA -1.095 61.261 62.300 0.093 0.000 0.954 147 V CB 1.670 33.493 31.823 0.000 0.000 1.022 147 V HN 0.861 nan 8.190 nan 0.000 0.427 148 A N 4.248 127.127 122.820 0.098 0.000 2.304 148 A HA 0.820 5.139 4.320 -0.002 0.000 0.323 148 A C -0.342 177.293 177.584 0.085 0.000 1.195 148 A CA -0.758 51.332 52.037 0.088 0.000 0.826 148 A CB 0.759 19.797 19.000 0.063 0.000 1.184 148 A HN 0.997 nan 8.150 nan 0.000 0.496 149 L N 2.154 123.424 121.223 0.078 0.000 2.410 149 L HA 0.114 4.453 4.340 -0.002 0.000 0.273 149 L C 0.225 177.120 176.870 0.041 0.000 1.152 149 L CA -0.343 54.525 54.840 0.048 0.000 0.855 149 L CB 0.509 42.571 42.059 0.006 0.000 1.129 149 L HN 0.671 nan 8.230 nan 0.000 0.463 150 D N 5.222 125.650 120.400 0.047 0.000 2.325 150 D HA 0.130 4.768 4.640 -0.002 0.000 0.251 150 D C -1.646 174.678 176.300 0.040 0.000 1.196 150 D CA -1.809 52.222 54.000 0.053 0.000 0.866 150 D CB 1.832 42.676 40.800 0.074 0.000 1.101 150 D HN 0.226 nan 8.370 nan 0.000 0.476 151 P HA -0.120 nan 4.420 nan 0.000 0.219 151 P C 1.409 178.729 177.300 0.033 0.000 1.146 151 P CA 0.395 63.516 63.100 0.033 0.000 0.808 151 P CB 0.246 31.966 31.700 0.034 0.000 0.779 152 L N -0.557 120.688 121.223 0.037 0.000 2.240 152 L HA 0.019 4.358 4.340 -0.002 0.000 0.211 152 L C 1.723 178.616 176.870 0.037 0.000 1.106 152 L CA 2.257 57.118 54.840 0.035 0.000 0.793 152 L CB -1.184 40.896 42.059 0.036 0.000 0.927 152 L HN 0.044 nan 8.230 nan 0.000 0.446 153 T N -4.117 110.463 114.554 0.043 0.000 2.959 153 T HA 0.566 4.915 4.350 -0.002 0.000 0.254 153 T C 0.939 175.660 174.700 0.034 0.000 1.003 153 T CA 0.234 62.361 62.100 0.046 0.000 0.950 153 T CB -0.064 68.845 68.868 0.068 0.000 1.090 153 T HN 0.729 nan 8.240 nan 0.000 0.503 154 G N 2.671 111.485 108.800 0.023 0.000 2.756 154 G HA2 0.017 3.975 3.960 -0.002 0.000 0.678 154 G HA3 0.017 3.975 3.960 -0.002 0.000 0.678 154 G C -2.973 171.917 174.900 -0.017 0.000 1.349 154 G CA -0.635 44.464 45.100 -0.002 0.000 0.847 154 G HN 0.445 nan 8.290 nan 0.000 0.548 155 P HA 0.342 nan 4.420 nan 0.000 0.266 155 P C -0.392 176.904 177.300 -0.005 0.000 1.195 155 P CA 0.206 63.243 63.100 -0.105 0.000 0.768 155 P CB 0.693 32.151 31.700 -0.403 0.000 0.838 156 M N 4.191 123.812 119.600 0.035 0.000 2.535 156 M HA 0.318 4.797 4.480 -0.002 0.000 0.314 156 M C -1.764 174.521 176.300 -0.025 0.000 1.153 156 M CA -3.018 52.287 55.300 0.008 0.000 0.924 156 M CB 1.250 33.869 32.600 0.031 0.000 1.710 156 M HN 0.068 nan 8.290 nan 0.000 0.451 157 P HA -0.173 nan 4.420 nan 0.000 0.216 157 P C 1.310 178.571 177.300 -0.065 0.000 1.150 157 P CA 1.601 64.712 63.100 0.020 0.000 0.843 157 P CB -0.300 31.437 31.700 0.061 0.000 0.787 158 Y N -0.008 120.278 120.300 -0.024 0.000 2.274 158 Y HA -0.175 4.374 4.550 -0.001 0.000 0.290 158 Y C 1.969 177.789 175.900 -0.133 0.000 1.145 158 Y CA 1.058 59.131 58.100 -0.044 0.000 1.203 158 Y CB -1.760 36.696 38.460 -0.007 0.000 0.984 158 Y HN 0.013 nan 8.280 nan 0.000 0.533 159 Q N 0.684 119.874 119.800 -1.018 0.000 2.119 159 Q HA -0.057 4.282 4.340 -0.002 0.000 0.201 159 Q C 2.569 177.967 176.000 -1.004 0.000 0.972 159 Q CA 1.241 56.489 55.803 -0.924 0.000 0.847 159 Q CB -0.456 27.755 28.738 -0.878 0.000 0.903 159 Q HN 0.723 nan 8.270 nan 0.000 0.433 160 G N 0.944 109.037 108.800 -1.178 0.000 2.403 160 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 160 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 160 G C 1.417 176.106 174.900 -0.352 0.000 1.154 160 G CA 0.183 44.718 45.100 -0.942 0.000 0.784 160 G HN 0.156 nan 8.290 nan 0.000 0.538 161 R N 0.135 120.443 120.500 -0.319 0.000 2.090 161 R HA 0.020 4.359 4.340 -0.002 0.000 0.228 161 R C 2.361 178.432 176.300 -0.382 0.000 1.110 161 R CA 1.046 56.895 56.100 -0.419 0.000 0.973 161 R CB -0.334 29.827 30.300 -0.231 0.000 0.869 161 R HN 0.496 nan 8.270 nan 0.000 0.440 162 E N 1.297 121.401 120.200 -0.160 0.000 2.065 162 E HA -0.234 4.115 4.350 -0.002 0.000 0.201 162 E C 1.972 178.477 176.600 -0.159 0.000 1.016 162 E CA 1.391 57.763 56.400 -0.047 0.000 0.818 162 E CB -0.059 29.620 29.700 -0.034 0.000 0.749 162 E HN 0.258 nan 8.360 nan 0.000 0.453 163 L N 0.126 121.199 121.223 -0.250 0.000 2.046 163 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 163 L C 2.717 179.244 176.870 -0.573 0.000 1.077 163 L CA 1.007 55.676 54.840 -0.286 0.000 0.747 163 L CB -0.557 41.439 42.059 -0.105 0.000 0.896 163 L HN 0.250 nan 8.230 nan 0.000 0.432 164 A N 0.053 122.406 122.820 -0.778 0.000 1.908 164 A HA -0.211 4.107 4.320 -0.002 0.000 0.218 164 A C 1.971 179.229 177.584 -0.543 0.000 1.181 164 A CA 1.607 53.081 52.037 -0.938 0.000 0.627 164 A CB -0.720 17.816 19.000 -0.775 0.000 0.818 164 A HN 0.307 nan 8.150 nan 0.000 0.445 165 F N 0.069 119.861 119.950 -0.264 0.000 2.259 165 F HA 0.009 4.535 4.527 -0.002 0.000 0.298 165 F C 2.182 177.846 175.800 -0.227 0.000 1.088 165 F CA 1.206 59.089 58.000 -0.194 0.000 1.358 165 F CB -0.286 38.633 39.000 -0.135 0.000 1.040 165 F HN 0.150 nan 8.300 nan 0.000 0.505 166 K N 0.006 120.317 120.400 -0.148 0.000 2.365 166 K HA 0.022 4.341 4.320 -0.002 0.000 0.199 166 K C 1.599 178.014 176.600 -0.308 0.000 1.045 166 K CA 0.615 56.704 56.287 -0.330 0.000 0.962 166 K CB -0.159 31.952 32.500 -0.648 0.000 0.759 166 K HN 0.295 nan 8.250 nan 0.000 0.469 167 L N -0.102 120.970 121.223 -0.251 0.000 2.591 167 L HA 0.106 4.444 4.340 -0.002 0.000 0.228 167 L C 1.022 177.828 176.870 -0.106 0.000 1.133 167 L CA 0.162 54.904 54.840 -0.163 0.000 0.880 167 L CB 0.013 41.908 42.059 -0.274 0.000 1.033 167 L HN 0.350 nan 8.230 nan 0.000 0.450 168 G N 0.513 109.265 108.800 -0.080 0.000 2.166 168 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.260 168 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.260 168 G C 0.392 175.284 174.900 -0.014 0.000 0.986 168 G CA 0.041 45.129 45.100 -0.020 0.000 0.683 168 G HN 0.259 nan 8.290 nan 0.000 0.527 169 L N 0.237 121.417 121.223 -0.071 0.000 2.473 169 L HA 0.553 4.892 4.340 -0.002 0.000 0.268 169 L C 0.964 177.849 176.870 0.025 0.000 1.215 169 L CA 0.511 55.315 54.840 -0.060 0.000 0.823 169 L CB 0.486 42.448 42.059 -0.162 0.000 1.099 169 L HN 0.654 nan 8.230 nan 0.000 0.483 170 E N 0.091 120.311 120.200 0.034 0.000 2.447 170 E HA 0.592 4.941 4.350 -0.002 0.000 0.279 170 E C -0.084 176.550 176.600 0.057 0.000 1.053 170 E CA -0.464 55.988 56.400 0.087 0.000 0.840 170 E CB 1.404 31.156 29.700 0.086 0.000 1.409 170 E HN 0.685 nan 8.360 nan 0.000 0.461 171 G N 1.820 110.664 108.800 0.073 0.000 2.547 171 G HA2 -0.449 3.510 3.960 -0.002 0.000 0.271 171 G HA3 -0.449 3.510 3.960 -0.002 0.000 0.271 171 G C 0.655 175.578 174.900 0.039 0.000 1.209 171 G CA 0.838 45.968 45.100 0.049 0.000 0.959 171 G HN 0.904 nan 8.290 nan 0.000 0.563 172 K N 0.404 120.821 120.400 0.029 0.000 2.283 172 K HA 0.197 4.516 4.320 -0.002 0.000 0.202 172 K C 2.520 179.133 176.600 0.022 0.000 1.048 172 K CA 1.751 58.052 56.287 0.024 0.000 0.948 172 K CB -0.183 32.329 32.500 0.020 0.000 0.742 172 K HN 0.456 nan 8.250 nan 0.000 0.458 173 L N 1.284 122.520 121.223 0.022 0.000 2.191 173 L HA -0.145 4.193 4.340 -0.002 0.000 0.212 173 L C 2.298 179.183 176.870 0.026 0.000 1.103 173 L CA 0.548 55.405 54.840 0.029 0.000 0.769 173 L CB -0.299 41.774 42.059 0.023 0.000 0.908 173 L HN 0.065 nan 8.230 nan 0.000 0.438 174 V N -0.950 118.950 119.914 -0.022 0.000 2.323 174 V HA -0.256 3.863 4.120 -0.002 0.000 0.244 174 V C 2.423 178.494 176.094 -0.039 0.000 1.041 174 V CA 1.381 63.615 62.300 -0.109 0.000 1.025 174 V CB -0.379 31.317 31.823 -0.210 0.000 0.656 174 V HN 0.376 nan 8.190 nan 0.000 0.451 175 Q N 0.012 119.805 119.800 -0.011 0.000 2.084 175 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 175 Q C 2.249 178.256 176.000 0.011 0.000 0.978 175 Q CA 1.716 57.520 55.803 0.001 0.000 0.844 175 Q CB -0.467 28.278 28.738 0.011 0.000 0.898 175 Q HN 0.664 nan 8.270 nan 0.000 0.426 176 Q N -1.236 118.578 119.800 0.023 0.000 2.124 176 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 176 Q C 1.764 177.771 176.000 0.011 0.000 0.977 176 Q CA 1.100 56.913 55.803 0.015 0.000 0.850 176 Q CB -0.166 28.587 28.738 0.025 0.000 0.901 176 Q HN 0.366 nan 8.270 nan 0.000 0.429 177 F N 0.927 120.830 119.950 -0.079 0.000 2.163 177 F HA -0.147 4.379 4.527 -0.002 0.000 0.297 177 F C 2.193 177.951 175.800 -0.071 0.000 1.094 177 F CA 1.401 59.351 58.000 -0.083 0.000 1.290 177 F CB -0.178 38.747 39.000 -0.124 0.000 1.017 177 F HN -0.093 nan 8.300 nan 0.000 0.483 178 T N 0.383 114.978 114.554 0.068 0.000 2.759 178 T HA -0.246 4.103 4.350 -0.002 0.000 0.269 178 T C 1.950 176.636 174.700 -0.023 0.000 1.042 178 T CA 1.768 63.875 62.100 0.012 0.000 1.140 178 T CB -0.291 68.576 68.868 -0.002 0.000 0.864 178 T HN 0.211 nan 8.240 nan 0.000 0.455 179 K N 0.619 120.987 120.400 -0.053 0.000 2.026 179 K HA 0.006 4.325 4.320 -0.002 0.000 0.208 179 K C 2.192 178.715 176.600 -0.128 0.000 1.048 179 K CA 1.186 57.435 56.287 -0.064 0.000 0.929 179 K CB -0.295 32.177 32.500 -0.047 0.000 0.713 179 K HN 0.270 nan 8.250 nan 0.000 0.439 180 I N 0.501 120.948 120.570 -0.204 0.000 2.208 180 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 180 I C 2.156 178.073 176.117 -0.333 0.000 1.097 180 I CA 1.138 62.263 61.300 -0.292 0.000 1.363 180 I CB -0.268 37.505 38.000 -0.378 0.000 1.051 180 I HN 0.211 nan 8.210 nan 0.000 0.413 181 F N 1.146 120.762 119.950 -0.556 0.000 2.075 181 F HA -0.268 4.258 4.527 -0.002 0.000 0.297 181 F C 2.498 178.008 175.800 -0.483 0.000 1.113 181 F CA 1.662 59.310 58.000 -0.586 0.000 1.218 181 F CB -0.215 38.447 39.000 -0.562 0.000 0.984 181 F HN -0.103 nan 8.300 nan 0.000 0.472 182 M N 0.934 120.349 119.600 -0.308 0.000 2.106 182 M HA -0.157 4.322 4.480 -0.002 0.000 0.259 182 M C 2.531 178.624 176.300 -0.344 0.000 1.068 182 M CA 1.728 56.814 55.300 -0.357 0.000 1.100 182 M CB -2.366 30.175 32.600 -0.098 0.000 1.351 182 M HN 0.384 nan 8.290 nan 0.000 0.404 183 G N -0.399 108.260 108.800 -0.234 0.000 2.394 183 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.215 183 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.215 183 G C 1.718 176.479 174.900 -0.231 0.000 1.165 183 G CA 0.277 45.292 45.100 -0.142 0.000 0.784 183 G HN 0.399 nan 8.290 nan 0.000 0.535 184 L N 0.695 121.753 121.223 -0.275 0.000 2.046 184 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 184 L C 3.374 180.223 176.870 -0.034 0.000 1.077 184 L CA 1.044 55.799 54.840 -0.142 0.000 0.747 184 L CB -0.354 41.691 42.059 -0.023 0.000 0.896 184 L HN 0.312 nan 8.230 nan 0.000 0.432 185 A N -0.836 121.754 122.820 -0.384 0.000 1.969 185 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 185 A C 2.338 179.827 177.584 -0.158 0.000 1.169 185 A CA 2.081 53.896 52.037 -0.369 0.000 0.635 185 A CB -0.682 17.635 19.000 -1.138 0.000 0.810 185 A HN 0.355 nan 8.150 nan 0.000 0.445 186 T N 0.146 114.580 114.554 -0.200 0.000 2.857 186 T HA -0.003 4.346 4.350 -0.002 0.000 0.266 186 T C 1.772 176.409 174.700 -0.104 0.000 1.048 186 T CA 1.280 63.324 62.100 -0.093 0.000 1.139 186 T CB -0.324 68.530 68.868 -0.024 0.000 0.874 186 T HN 0.429 nan 8.240 nan 0.000 0.455 187 I N 0.237 120.637 120.570 -0.285 0.000 2.226 187 I HA -0.125 4.044 4.170 -0.002 0.000 0.245 187 I C 2.093 178.128 176.117 -0.138 0.000 1.100 187 I CA 1.255 62.288 61.300 -0.444 0.000 1.374 187 I CB -0.398 37.266 38.000 -0.559 0.000 1.057 187 I HN 0.156 nan 8.210 nan 0.000 0.413 188 F N 1.700 121.563 119.950 -0.145 0.000 2.065 188 F HA -0.270 4.256 4.527 -0.002 0.000 0.298 188 F C 2.276 178.030 175.800 -0.077 0.000 1.112 188 F CA 1.864 59.813 58.000 -0.085 0.000 1.212 188 F CB -0.244 38.750 39.000 -0.009 0.000 0.975 188 F HN -0.110 nan 8.300 nan 0.000 0.476 189 L N -0.482 120.887 121.223 0.242 0.000 2.005 189 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 189 L C 2.311 179.199 176.870 0.030 0.000 1.072 189 L CA 1.645 56.569 54.840 0.140 0.000 0.744 189 L CB -0.973 41.143 42.059 0.095 0.000 0.895 189 L HN 0.138 nan 8.230 nan 0.000 0.433 190 E N 0.094 120.301 120.200 0.013 0.000 2.150 190 E HA -0.132 4.216 4.350 -0.002 0.000 0.193 190 E C 1.697 178.272 176.600 -0.042 0.000 0.985 190 E CA 0.609 57.013 56.400 0.006 0.000 0.814 190 E CB 0.073 29.817 29.700 0.073 0.000 0.752 190 E HN 0.324 nan 8.360 nan 0.000 0.466 191 R N 0.832 121.273 120.500 -0.099 0.000 2.359 191 R HA 0.062 4.400 4.340 -0.002 0.000 0.231 191 R C -0.311 175.866 176.300 -0.205 0.000 0.913 191 R CA -0.017 56.000 56.100 -0.139 0.000 1.075 191 R CB -0.260 29.949 30.300 -0.153 0.000 1.087 191 R HN 0.070 nan 8.270 nan 0.000 0.515 192 D N 1.352 121.630 120.400 -0.203 0.000 2.705 192 D HA -0.178 4.461 4.640 -0.002 0.000 0.240 192 D C -0.334 175.740 176.300 -0.376 0.000 1.137 192 D CA 0.658 54.516 54.000 -0.238 0.000 0.677 192 D CB -0.807 39.865 40.800 -0.212 0.000 1.049 192 D HN 0.220 nan 8.370 nan 0.000 0.427 193 L N -0.413 120.426 121.223 -0.639 0.000 2.464 193 L HA 0.333 4.671 4.340 -0.002 0.000 0.264 193 L C 1.750 178.021 176.870 -0.999 0.000 1.199 193 L CA 0.267 54.588 54.840 -0.865 0.000 0.818 193 L CB 0.849 42.237 42.059 -1.119 0.000 1.102 193 L HN 0.142 nan 8.230 nan 0.000 0.473 194 A N 2.476 124.933 122.820 -0.605 0.000 2.055 194 A HA 0.368 4.687 4.320 -0.002 0.000 0.205 194 A C 0.155 177.675 177.584 -0.107 0.000 1.235 194 A CA 0.251 52.122 52.037 -0.277 0.000 0.822 194 A CB 0.524 19.428 19.000 -0.160 0.000 0.903 194 A HN 0.546 nan 8.150 nan 0.000 0.473 195 L N -0.771 120.344 121.223 -0.179 0.000 2.506 195 L HA 0.699 5.037 4.340 -0.002 0.000 0.257 195 L C -2.177 174.688 176.870 -0.009 0.000 0.964 195 L CA -0.614 54.236 54.840 0.017 0.000 0.836 195 L CB 1.993 44.041 42.059 -0.019 0.000 1.384 195 L HN 0.141 nan 8.230 nan 0.000 0.410 196 I N 3.165 123.769 120.570 0.057 0.000 2.533 196 I HA 0.480 4.648 4.170 -0.002 0.000 0.290 196 I C -1.168 174.923 176.117 -0.045 0.000 1.056 196 I CA -0.368 60.942 61.300 0.017 0.000 1.057 196 I CB 2.166 40.193 38.000 0.043 0.000 1.240 196 I HN 0.637 nan 8.210 nan 0.000 0.423 197 E N 6.982 127.156 120.200 -0.043 0.000 2.302 197 E HA 0.380 4.729 4.350 -0.002 0.000 0.263 197 E C -1.593 174.913 176.600 -0.157 0.000 0.897 197 E CA -0.590 55.729 56.400 -0.135 0.000 0.809 197 E CB 1.476 31.158 29.700 -0.030 0.000 1.270 197 E HN 0.355 nan 8.360 nan 0.000 0.410 198 I N 4.027 124.406 120.570 -0.318 0.000 2.330 198 I HA 0.355 4.523 4.170 -0.002 0.000 0.286 198 I C -0.409 175.530 176.117 -0.297 0.000 1.025 198 I CA -0.751 60.421 61.300 -0.214 0.000 1.197 198 I CB 0.458 38.325 38.000 -0.221 0.000 1.358 198 I HN 0.423 nan 8.210 nan 0.000 0.467 199 N N 8.911 127.535 118.700 -0.127 0.000 2.594 199 N HA 0.439 5.178 4.740 -0.002 0.000 0.280 199 N C -2.981 172.553 175.510 0.040 0.000 1.156 199 N CA -1.059 51.979 53.050 -0.020 0.000 0.831 199 N CB 2.646 41.191 38.487 0.097 0.000 1.379 199 N HN 0.237 nan 8.380 nan 0.000 0.536 200 P HA 0.320 nan 4.420 nan 0.000 0.290 200 P C -1.039 176.267 177.300 0.010 0.000 1.283 200 P CA -0.802 62.322 63.100 0.039 0.000 0.869 200 P CB 1.860 33.595 31.700 0.058 0.000 1.100 201 L N 3.659 124.886 121.223 0.007 0.000 2.260 201 L HA 0.333 4.672 4.340 -0.002 0.000 0.289 201 L C -0.840 176.054 176.870 0.039 0.000 1.057 201 L CA -0.439 54.402 54.840 0.001 0.000 0.811 201 L CB 0.492 42.558 42.059 0.012 0.000 1.184 201 L HN 0.052 nan 8.230 nan 0.000 0.429 202 V N 6.553 126.484 119.914 0.029 0.000 2.532 202 V HA 0.436 4.555 4.120 -0.002 0.000 0.295 202 V C 0.336 176.451 176.094 0.036 0.000 1.041 202 V CA -0.542 61.779 62.300 0.035 0.000 0.926 202 V CB 1.830 33.669 31.823 0.026 0.000 0.992 202 V HN 0.622 nan 8.190 nan 0.000 0.457 203 I N 4.050 124.642 120.570 0.037 0.000 2.312 203 I HA 0.291 4.460 4.170 -0.002 0.000 0.290 203 I C 0.781 176.911 176.117 0.022 0.000 1.008 203 I CA -0.218 61.102 61.300 0.032 0.000 1.226 203 I CB 1.625 39.644 38.000 0.031 0.000 1.371 203 I HN 0.748 nan 8.210 nan 0.000 0.468 204 T N 2.640 117.204 114.554 0.017 0.000 2.882 204 T HA 0.242 4.591 4.350 -0.002 0.000 0.287 204 T C 1.169 175.875 174.700 0.009 0.000 1.014 204 T CA -0.790 61.317 62.100 0.011 0.000 1.049 204 T CB 1.449 70.322 68.868 0.008 0.000 1.001 204 T HN 0.443 nan 8.240 nan 0.000 0.525 205 K N 1.061 121.464 120.400 0.005 0.000 2.074 205 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 205 K C 2.001 178.604 176.600 0.004 0.000 1.048 205 K CA 1.531 57.820 56.287 0.004 0.000 0.926 205 K CB -0.405 32.095 32.500 -0.001 0.000 0.713 205 K HN 0.629 nan 8.250 nan 0.000 0.444 206 Q N -0.332 119.470 119.800 0.004 0.000 2.557 206 Q HA 0.071 4.410 4.340 -0.002 0.000 0.217 206 Q C 0.619 176.624 176.000 0.008 0.000 0.978 206 Q CA 0.707 56.512 55.803 0.005 0.000 0.950 206 Q CB -0.179 28.561 28.738 0.004 0.000 0.991 206 Q HN 0.496 nan 8.270 nan 0.000 0.533 207 G N 0.590 109.396 108.800 0.010 0.000 2.272 207 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.280 207 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.280 207 G C -0.872 174.037 174.900 0.016 0.000 1.067 207 G CA 0.164 45.272 45.100 0.013 0.000 0.902 207 G HN 0.271 nan 8.290 nan 0.000 0.500 208 D N -0.640 119.770 120.400 0.016 0.000 2.575 208 D HA 0.487 5.126 4.640 -0.002 0.000 0.236 208 D C 0.507 176.819 176.300 0.019 0.000 1.075 208 D CA -0.606 53.404 54.000 0.016 0.000 0.860 208 D CB 1.653 42.460 40.800 0.012 0.000 1.475 208 D HN 0.129 nan 8.370 nan 0.000 0.474 209 L N 1.824 123.060 121.223 0.022 0.000 2.331 209 L HA 0.476 4.814 4.340 -0.002 0.000 0.278 209 L C 0.085 176.955 176.870 0.001 0.000 1.106 209 L CA -0.182 54.672 54.840 0.023 0.000 0.824 209 L CB 0.814 42.894 42.059 0.035 0.000 1.142 209 L HN 0.236 nan 8.230 nan 0.000 0.443 210 I N 1.996 122.566 120.570 -0.000 0.000 2.722 210 I HA 0.262 4.431 4.170 -0.002 0.000 0.295 210 I C -0.864 175.245 176.117 -0.013 0.000 1.161 210 I CA -0.454 60.842 61.300 -0.007 0.000 1.032 210 I CB 2.128 40.132 38.000 0.007 0.000 1.244 210 I HN 0.566 nan 8.210 nan 0.000 0.421 211 C N 7.256 126.545 119.300 -0.018 0.000 2.252 211 C HA 0.189 4.648 4.460 -0.002 0.000 0.342 211 C C 1.532 176.550 174.990 0.046 0.000 1.110 211 C CA -0.439 58.573 59.018 -0.011 0.000 1.581 211 C CB -0.667 27.050 27.740 -0.038 0.000 2.087 211 C HN 0.729 nan 8.230 nan 0.000 0.500 212 L N 1.866 123.109 121.223 0.032 0.000 2.141 212 L HA 0.058 4.397 4.340 -0.002 0.000 0.209 212 L C 0.992 177.895 176.870 0.054 0.000 1.094 212 L CA 2.005 56.869 54.840 0.039 0.000 0.763 212 L CB -0.185 41.892 42.059 0.030 0.000 0.908 212 L HN 0.665 nan 8.230 nan 0.000 0.437 213 D N -2.312 118.126 120.400 0.063 0.000 2.636 213 D HA 0.609 5.248 4.640 -0.002 0.000 0.275 213 D C -0.956 175.424 176.300 0.133 0.000 1.130 213 D CA 0.101 54.146 54.000 0.075 0.000 1.031 213 D CB 2.282 43.111 40.800 0.049 0.000 1.451 213 D HN -0.002 nan 8.370 nan 0.000 0.505 214 G N 0.674 109.550 108.800 0.127 0.000 2.750 214 G HA2 0.455 4.414 3.960 -0.002 0.000 0.298 214 G HA3 0.455 4.414 3.960 -0.002 0.000 0.298 214 G C -1.691 173.241 174.900 0.052 0.000 1.412 214 G CA -0.621 44.603 45.100 0.208 0.000 1.078 214 G HN 0.351 nan 8.290 nan 0.000 0.573 215 K N 2.885 123.309 120.400 0.041 0.000 2.640 215 K HA 0.569 4.888 4.320 -0.002 0.000 0.245 215 K C -0.928 175.637 176.600 -0.058 0.000 0.962 215 K CA -0.710 55.555 56.287 -0.036 0.000 0.896 215 K CB 1.023 33.508 32.500 -0.024 0.000 1.147 215 K HN 0.380 nan 8.250 nan 0.000 0.445 216 L N 2.887 124.028 121.223 -0.138 0.000 2.325 216 L HA 0.638 4.977 4.340 -0.002 0.000 0.278 216 L C 0.343 177.086 176.870 -0.212 0.000 1.023 216 L CA -1.098 53.647 54.840 -0.159 0.000 0.811 216 L CB 1.972 43.908 42.059 -0.204 0.000 1.249 216 L HN 0.811 nan 8.230 nan 0.000 0.431 217 G N 1.495 110.173 108.800 -0.204 0.000 2.557 217 G HA2 0.653 4.611 3.960 -0.002 0.000 0.310 217 G HA3 0.653 4.611 3.960 -0.002 0.000 0.310 217 G C -0.755 173.993 174.900 -0.254 0.000 1.328 217 G CA -0.292 44.677 45.100 -0.217 0.000 0.945 217 G HN 0.725 nan 8.290 nan 0.000 0.494 218 A N 2.103 124.778 122.820 -0.241 0.000 2.282 218 A HA 0.643 4.962 4.320 -0.002 0.000 0.319 218 A C -0.147 177.314 177.584 -0.206 0.000 1.121 218 A CA -0.575 51.313 52.037 -0.247 0.000 0.836 218 A CB 1.059 19.932 19.000 -0.212 0.000 1.146 218 A HN 0.586 nan 8.150 nan 0.000 0.494 219 D N 1.443 121.717 120.400 -0.209 0.000 2.336 219 D HA 0.298 4.937 4.640 -0.002 0.000 0.249 219 D C 1.400 177.631 176.300 -0.114 0.000 1.213 219 D CA 0.674 54.586 54.000 -0.147 0.000 0.870 219 D CB 1.108 41.823 40.800 -0.142 0.000 1.076 219 D HN 0.472 nan 8.370 nan 0.000 0.483 220 G N 4.181 112.934 108.800 -0.078 0.000 2.442 220 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.219 220 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.219 220 G C 1.374 176.268 174.900 -0.010 0.000 1.141 220 G CA 0.136 45.208 45.100 -0.047 0.000 0.763 220 G HN 0.480 nan 8.290 nan 0.000 0.554 221 N N 0.804 119.507 118.700 0.005 0.000 2.585 221 N HA 0.047 4.786 4.740 -0.002 0.000 0.188 221 N C 1.698 177.257 175.510 0.081 0.000 1.102 221 N CA 0.881 53.974 53.050 0.072 0.000 0.920 221 N CB -0.013 38.514 38.487 0.068 0.000 0.963 221 N HN 0.363 nan 8.380 nan 0.000 0.447 222 A N -0.694 122.072 122.820 -0.091 0.000 2.470 222 A HA 0.279 4.598 4.320 -0.002 0.000 0.251 222 A C 1.725 179.023 177.584 -0.478 0.000 1.245 222 A CA -0.309 51.512 52.037 -0.360 0.000 0.932 222 A CB -0.040 18.771 19.000 -0.314 0.000 1.037 222 A HN 0.130 nan 8.150 nan 0.000 0.522 223 L N -0.451 120.646 121.223 -0.210 0.000 2.187 223 L HA -0.204 4.135 4.340 -0.002 0.000 0.213 223 L C 2.449 179.237 176.870 -0.137 0.000 1.100 223 L CA 1.700 56.449 54.840 -0.153 0.000 0.765 223 L CB -0.759 41.269 42.059 -0.052 0.000 0.904 223 L HN 0.750 nan 8.230 nan 0.000 0.437 224 F N 1.238 121.174 119.950 -0.024 0.000 2.250 224 F HA -0.180 4.346 4.527 -0.002 0.000 0.301 224 F C 2.205 177.995 175.800 -0.017 0.000 1.077 224 F CA 0.865 58.854 58.000 -0.019 0.000 1.348 224 F CB -0.747 38.244 39.000 -0.016 0.000 1.040 224 F HN 0.062 nan 8.300 nan 0.000 0.509 225 R N 0.072 120.144 120.500 -0.713 0.000 2.546 225 R HA 0.255 4.594 4.340 -0.002 0.000 0.320 225 R C -0.293 175.861 176.300 -0.244 0.000 1.021 225 R CA -0.173 55.711 56.100 -0.360 0.000 1.088 225 R CB -0.110 29.917 30.300 -0.456 0.000 1.278 225 R HN 0.257 nan 8.270 nan 0.000 0.557 226 Q N 1.607 121.277 119.800 -0.217 0.000 2.943 226 Q HA 0.212 4.551 4.340 -0.002 0.000 0.327 226 Q C -2.070 173.879 176.000 -0.086 0.000 0.937 226 Q CA -1.926 53.790 55.803 -0.144 0.000 0.914 226 Q CB 1.828 30.463 28.738 -0.172 0.000 1.339 226 Q HN 0.141 nan 8.270 nan 0.000 0.417 227 P HA -0.197 nan 4.420 nan 0.000 0.216 227 P C 0.441 177.725 177.300 -0.027 0.000 1.153 227 P CA 1.225 64.309 63.100 -0.026 0.000 0.858 227 P CB 0.612 32.305 31.700 -0.010 0.000 0.789 228 D N 0.022 120.404 120.400 -0.030 0.000 2.092 228 D HA -0.107 4.532 4.640 -0.002 0.000 0.193 228 D C 2.257 178.532 176.300 -0.042 0.000 0.994 228 D CA 0.989 54.972 54.000 -0.027 0.000 0.828 228 D CB -0.922 39.866 40.800 -0.020 0.000 0.963 228 D HN 0.167 nan 8.370 nan 0.000 0.450 229 L N 0.213 121.398 121.223 -0.063 0.000 2.046 229 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 229 L C 2.639 179.469 176.870 -0.067 0.000 1.077 229 L CA 0.952 55.742 54.840 -0.084 0.000 0.747 229 L CB -0.370 41.620 42.059 -0.115 0.000 0.896 229 L HN 0.009 nan 8.230 nan 0.000 0.432 230 R N 0.181 120.648 120.500 -0.055 0.000 2.113 230 R HA -0.215 4.124 4.340 -0.002 0.000 0.244 230 R C 2.167 178.456 176.300 -0.020 0.000 1.142 230 R CA 1.761 57.840 56.100 -0.034 0.000 0.953 230 R CB -0.095 30.192 30.300 -0.021 0.000 0.860 230 R HN 0.313 nan 8.270 nan 0.000 0.438 231 E N -0.051 120.140 120.200 -0.015 0.000 2.268 231 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 231 E C 1.761 178.363 176.600 0.003 0.000 0.995 231 E CA 0.987 57.387 56.400 -0.001 0.000 0.836 231 E CB -0.060 29.642 29.700 0.004 0.000 0.763 231 E HN 0.495 nan 8.360 nan 0.000 0.491 232 M N 0.159 119.748 119.600 -0.017 0.000 2.595 232 M HA -0.003 4.476 4.480 -0.002 0.000 0.248 232 M C 1.096 177.397 176.300 0.002 0.000 1.119 232 M CA 0.030 55.320 55.300 -0.017 0.000 1.079 232 M CB 0.036 32.594 32.600 -0.070 0.000 1.472 232 M HN -0.160 nan 8.290 nan 0.000 0.501 233 R N 2.262 122.762 120.500 -0.001 0.000 2.504 233 R HA -0.087 4.252 4.340 -0.002 0.000 0.291 233 R C -0.668 175.667 176.300 0.057 0.000 0.974 233 R CA 0.587 56.697 56.100 0.018 0.000 1.077 233 R CB 0.229 30.534 30.300 0.008 0.000 0.926 233 R HN -0.068 nan 8.270 nan 0.000 0.407 234 D N 3.914 124.368 120.400 0.090 0.000 2.472 234 D HA 0.070 4.709 4.640 -0.002 0.000 0.234 234 D C 0.458 176.786 176.300 0.047 0.000 1.088 234 D CA -0.257 53.794 54.000 0.085 0.000 0.882 234 D CB 1.274 42.139 40.800 0.109 0.000 1.037 234 D HN 0.585 nan 8.370 nan 0.000 0.520 235 Q N 1.338 121.165 119.800 0.045 0.000 2.135 235 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 235 Q C 1.763 177.778 176.000 0.025 0.000 0.981 235 Q CA 1.398 57.224 55.803 0.038 0.000 0.856 235 Q CB -0.166 28.595 28.738 0.039 0.000 0.902 235 Q HN 0.605 nan 8.270 nan 0.000 0.425 236 S N 0.570 116.280 115.700 0.017 0.000 2.465 236 S HA -0.141 4.327 4.470 -0.002 0.000 0.241 236 S C 1.649 176.238 174.600 -0.019 0.000 1.000 236 S CA 0.750 58.955 58.200 0.008 0.000 0.964 236 S CB -0.019 63.189 63.200 0.014 0.000 0.763 236 S HN 0.246 nan 8.310 nan 0.000 0.512 237 Q N 0.596 120.355 119.800 -0.069 0.000 2.432 237 Q HA 0.283 4.622 4.340 -0.002 0.000 0.205 237 Q C 0.182 176.175 176.000 -0.011 0.000 0.945 237 Q CA 0.680 56.409 55.803 -0.124 0.000 0.924 237 Q CB 0.042 28.494 28.738 -0.476 0.000 1.016 237 Q HN 0.654 nan 8.270 nan 0.000 0.503 238 E N 0.560 120.774 120.200 0.023 0.000 2.339 238 E HA 0.131 4.480 4.350 -0.002 0.000 0.262 238 E C -0.821 175.812 176.600 0.056 0.000 0.934 238 E CA -0.708 55.721 56.400 0.048 0.000 0.802 238 E CB 1.090 30.827 29.700 0.062 0.000 1.275 238 E HN -0.050 nan 8.360 nan 0.000 0.427 239 D N 2.518 122.963 120.400 0.074 0.000 2.472 239 D HA -0.021 4.618 4.640 -0.002 0.000 0.248 239 D C -1.390 174.968 176.300 0.097 0.000 1.174 239 D CA -1.247 52.811 54.000 0.096 0.000 0.883 239 D CB 0.882 41.767 40.800 0.140 0.000 1.149 239 D HN 0.003 nan 8.370 nan 0.000 0.488 240 P HA -0.157 nan 4.420 nan 0.000 0.219 240 P C 1.078 178.418 177.300 0.067 0.000 1.146 240 P CA 0.893 64.031 63.100 0.063 0.000 0.808 240 P CB 0.247 31.975 31.700 0.046 0.000 0.779 241 R N 0.139 120.679 120.500 0.067 0.000 2.193 241 R HA -0.105 4.234 4.340 -0.002 0.000 0.229 241 R C 2.347 178.702 176.300 0.091 0.000 1.110 241 R CA 1.110 57.212 56.100 0.002 0.000 0.988 241 R CB -0.354 29.867 30.300 -0.132 0.000 0.871 241 R HN 0.412 nan 8.270 nan 0.000 0.458 242 E N 0.527 120.842 120.200 0.191 0.000 2.028 242 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 242 E C 2.135 178.821 176.600 0.142 0.000 0.988 242 E CA 1.125 57.653 56.400 0.213 0.000 0.799 242 E CB -0.129 29.679 29.700 0.180 0.000 0.755 242 E HN 0.339 nan 8.360 nan 0.000 0.447 243 A N 1.371 124.255 122.820 0.106 0.000 1.933 243 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 243 A C 2.124 179.767 177.584 0.099 0.000 1.175 243 A CA 1.525 53.614 52.037 0.087 0.000 0.628 243 A CB -0.534 18.506 19.000 0.067 0.000 0.814 243 A HN 0.199 nan 8.150 nan 0.000 0.444 244 Q N -0.702 119.158 119.800 0.100 0.000 2.045 244 Q HA -0.216 4.123 4.340 -0.002 0.000 0.206 244 Q C 2.360 178.478 176.000 0.198 0.000 0.991 244 Q CA 1.837 57.718 55.803 0.130 0.000 0.851 244 Q CB -0.349 28.431 28.738 0.071 0.000 0.911 244 Q HN 0.657 nan 8.270 nan 0.000 0.418 245 A N 0.573 123.477 122.820 0.140 0.000 1.902 245 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 245 A C 2.256 179.965 177.584 0.208 0.000 1.181 245 A CA 1.774 53.912 52.037 0.168 0.000 0.623 245 A CB -0.973 18.113 19.000 0.144 0.000 0.818 245 A HN 0.537 nan 8.150 nan 0.000 0.443 246 A N 0.440 123.354 122.820 0.156 0.000 1.908 246 A HA -0.262 4.056 4.320 -0.002 0.000 0.218 246 A C 2.106 179.737 177.584 0.078 0.000 1.181 246 A CA 1.827 53.934 52.037 0.116 0.000 0.627 246 A CB -0.798 18.255 19.000 0.088 0.000 0.818 246 A HN 0.787 nan 8.150 nan 0.000 0.445 247 Q N -2.690 117.141 119.800 0.051 0.000 2.437 247 Q HA -0.136 4.203 4.340 -0.002 0.000 0.210 247 Q C 1.252 177.110 176.000 -0.237 0.000 0.972 247 Q CA 1.036 56.785 55.803 -0.091 0.000 0.903 247 Q CB -0.347 28.309 28.738 -0.136 0.000 0.967 247 Q HN 0.850 nan 8.270 nan 0.000 0.486 248 W N 1.381 122.689 121.300 0.013 0.000 3.278 248 W HA 0.216 4.875 4.660 -0.002 0.000 0.308 248 W C -0.404 176.122 176.519 0.013 0.000 1.253 248 W CA -0.165 57.186 57.345 0.009 0.000 1.759 248 W CB 0.714 30.174 29.460 0.002 0.000 1.093 248 W HN 0.119 nan 8.180 nan 0.000 0.648 249 E N 0.275 120.576 120.200 0.170 0.000 2.358 249 E HA -0.205 4.144 4.350 -0.002 0.000 0.246 249 E C -0.795 175.891 176.600 0.143 0.000 1.127 249 E CA 0.199 56.674 56.400 0.125 0.000 0.726 249 E CB -1.912 27.843 29.700 0.092 0.000 1.272 249 E HN 0.229 nan 8.360 nan 0.000 0.390 250 L N 0.103 121.421 121.223 0.159 0.000 2.370 250 L HA 0.540 4.879 4.340 -0.002 0.000 0.266 250 L C 0.225 177.188 176.870 0.155 0.000 1.002 250 L CA -1.058 53.859 54.840 0.128 0.000 0.818 250 L CB 1.696 43.822 42.059 0.112 0.000 1.325 250 L HN -0.005 nan 8.230 nan 0.000 0.418 251 N N 1.537 120.335 118.700 0.164 0.000 2.511 251 N HA 0.270 5.009 4.740 -0.002 0.000 0.249 251 N C -1.666 174.053 175.510 0.348 0.000 0.971 251 N CA -0.296 52.920 53.050 0.278 0.000 0.938 251 N CB 1.874 40.595 38.487 0.390 0.000 1.131 251 N HN 0.435 nan 8.380 nan 0.000 0.505 252 Y N 2.229 122.644 120.300 0.193 0.000 2.352 252 Y HA 0.493 5.042 4.550 -0.002 0.000 0.339 252 Y C -0.905 175.128 175.900 0.221 0.000 0.992 252 Y CA -0.621 57.586 58.100 0.178 0.000 1.100 252 Y CB 1.104 39.615 38.460 0.086 0.000 1.192 252 Y HN 0.135 nan 8.280 nan 0.000 0.458 253 V N 6.028 125.718 119.914 -0.373 0.000 2.524 253 V HA 0.600 4.718 4.120 -0.002 0.000 0.297 253 V C -0.304 175.423 176.094 -0.612 0.000 1.035 253 V CA -0.943 61.150 62.300 -0.347 0.000 0.867 253 V CB 1.236 32.987 31.823 -0.120 0.000 1.004 253 V HN 1.019 nan 8.190 nan 0.000 0.426 254 A N 5.146 127.624 122.820 -0.570 0.000 2.462 254 A HA 0.721 5.040 4.320 -0.002 0.000 0.243 254 A C -0.490 177.014 177.584 -0.133 0.000 1.076 254 A CA 0.335 52.180 52.037 -0.319 0.000 0.773 254 A CB 0.358 19.342 19.000 -0.027 0.000 1.010 254 A HN 0.688 nan 8.150 nan 0.000 0.493 255 L N 0.319 121.501 121.223 -0.069 0.000 2.305 255 L HA 0.441 4.780 4.340 -0.002 0.000 0.261 255 L C 1.572 178.445 176.870 0.005 0.000 1.100 255 L CA 0.089 54.914 54.840 -0.025 0.000 1.073 255 L CB 0.709 42.760 42.059 -0.014 0.000 1.656 255 L HN 0.869 nan 8.230 nan 0.000 0.536 256 D N -0.983 119.424 120.400 0.012 0.000 2.369 256 D HA 0.063 4.702 4.640 -0.002 0.000 0.231 256 D C 0.979 177.294 176.300 0.025 0.000 0.967 256 D CA 0.674 54.686 54.000 0.021 0.000 0.905 256 D CB -0.464 40.346 40.800 0.018 0.000 1.044 256 D HN 0.472 nan 8.370 nan 0.000 0.487 257 G N 1.579 110.393 108.800 0.023 0.000 2.492 257 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.353 257 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.353 257 G C 0.737 175.656 174.900 0.031 0.000 1.297 257 G CA 0.552 45.668 45.100 0.026 0.000 1.192 257 G HN 0.486 nan 8.290 nan 0.000 0.677 258 N N -1.531 117.188 118.700 0.031 0.000 2.170 258 N HA 0.087 4.825 4.740 -0.002 0.000 0.222 258 N C -0.076 175.454 175.510 0.035 0.000 1.218 258 N CA -0.087 52.983 53.050 0.034 0.000 0.889 258 N CB 0.753 39.258 38.487 0.030 0.000 1.083 258 N HN 0.390 nan 8.380 nan 0.000 0.520 259 I N 1.453 122.042 120.570 0.032 0.000 2.359 259 I HA 0.350 4.519 4.170 -0.002 0.000 0.284 259 I C 0.455 176.586 176.117 0.024 0.000 1.018 259 I CA -1.005 60.312 61.300 0.029 0.000 1.173 259 I CB 1.514 39.530 38.000 0.027 0.000 1.326 259 I HN -0.043 nan 8.210 nan 0.000 0.462 260 G N 5.297 114.111 108.800 0.023 0.000 2.398 260 G HA2 0.303 4.262 3.960 -0.002 0.000 0.246 260 G HA3 0.303 4.262 3.960 -0.002 0.000 0.246 260 G C -0.553 174.329 174.900 -0.031 0.000 1.289 260 G CA -0.029 45.075 45.100 0.007 0.000 0.869 260 G HN 0.647 nan 8.290 nan 0.000 0.543 261 C N 2.650 121.919 119.300 -0.052 0.000 2.408 261 C HA 0.698 5.156 4.460 -0.002 0.000 0.321 261 C C 0.197 175.096 174.990 -0.151 0.000 1.245 261 C CA -0.637 58.329 59.018 -0.087 0.000 1.523 261 C CB 0.793 28.491 27.740 -0.069 0.000 2.178 261 C HN 0.805 nan 8.230 nan 0.000 0.488 262 M N 4.252 123.747 119.600 -0.176 0.000 2.142 262 M HA 0.749 5.228 4.480 -0.002 0.000 0.299 262 M C -1.665 174.539 176.300 -0.160 0.000 0.960 262 M CA -0.046 55.123 55.300 -0.217 0.000 0.920 262 M CB 0.906 33.316 32.600 -0.317 0.000 1.541 262 M HN 0.559 nan 8.290 nan 0.000 0.429 263 V N 3.645 123.459 119.914 -0.168 0.000 3.114 263 V HA 0.556 4.675 4.120 -0.002 0.000 0.308 263 V C -0.915 175.120 176.094 -0.099 0.000 1.168 263 V CA -1.065 61.170 62.300 -0.108 0.000 1.015 263 V CB 2.480 34.239 31.823 -0.106 0.000 1.050 263 V HN 0.909 nan 8.190 nan 0.000 0.433 264 N N 1.584 120.262 118.700 -0.037 0.000 2.421 264 N HA 0.691 5.430 4.740 -0.002 0.000 0.285 264 N C -0.105 175.400 175.510 -0.008 0.000 1.027 264 N CA 0.300 53.340 53.050 -0.017 0.000 0.918 264 N CB 1.772 40.270 38.487 0.020 0.000 1.152 264 N HN 1.506 nan 8.380 nan 0.000 0.485 265 G N -0.267 108.531 108.800 -0.004 0.000 3.067 265 G HA2 0.243 4.202 3.960 -0.002 0.000 0.686 265 G HA3 0.243 4.202 3.960 -0.002 0.000 0.686 265 G C 0.385 175.313 174.900 0.046 0.000 1.119 265 G CA -0.249 44.862 45.100 0.018 0.000 0.790 265 G HN 0.876 nan 8.290 nan 0.000 0.605 266 A N 1.260 124.154 122.820 0.123 0.000 1.898 266 A HA 0.401 4.720 4.320 -0.002 0.000 0.214 266 A C 2.724 180.439 177.584 0.220 0.000 1.183 266 A CA 2.320 54.528 52.037 0.285 0.000 0.622 266 A CB -0.678 18.473 19.000 0.251 0.000 0.824 266 A HN 2.257 nan 8.150 nan 0.000 0.444 267 G N -0.262 108.599 108.800 0.103 0.000 2.402 267 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.216 267 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.216 267 G C 1.445 176.378 174.900 0.055 0.000 1.162 267 G CA 1.162 46.299 45.100 0.063 0.000 0.777 267 G HN 0.400 nan 8.290 nan 0.000 0.539 268 L N 1.267 122.508 121.223 0.030 0.000 2.141 268 L HA 0.241 4.580 4.340 -0.002 0.000 0.209 268 L C 3.034 179.922 176.870 0.030 0.000 1.094 268 L CA 1.656 56.506 54.840 0.016 0.000 0.763 268 L CB -0.667 41.391 42.059 -0.002 0.000 0.908 268 L HN 0.249 nan 8.230 nan 0.000 0.437 269 A N -0.729 122.111 122.820 0.033 0.000 1.845 269 A HA -0.249 4.070 4.320 -0.002 0.000 0.215 269 A C 2.286 179.941 177.584 0.119 0.000 1.195 269 A CA 2.159 54.190 52.037 -0.011 0.000 0.616 269 A CB -0.550 18.333 19.000 -0.196 0.000 0.832 269 A HN 0.443 nan 8.150 nan 0.000 0.443 270 M N -0.552 119.188 119.600 0.232 0.000 2.108 270 M HA -0.136 4.343 4.480 -0.002 0.000 0.261 270 M C 2.287 178.645 176.300 0.096 0.000 1.066 270 M CA 1.543 56.951 55.300 0.180 0.000 1.107 270 M CB -0.643 32.033 32.600 0.126 0.000 1.356 270 M HN 0.538 nan 8.290 nan 0.000 0.406 271 G N -0.739 108.104 108.800 0.072 0.000 2.422 271 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 271 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 271 G C 1.457 176.389 174.900 0.054 0.000 1.146 271 G CA 1.444 46.575 45.100 0.051 0.000 0.769 271 G HN 0.366 nan 8.290 nan 0.000 0.547 272 T N 1.225 115.809 114.554 0.050 0.000 2.674 272 T HA -0.099 4.250 4.350 -0.002 0.000 0.265 272 T C 2.537 177.266 174.700 0.049 0.000 1.039 272 T CA 1.444 63.570 62.100 0.043 0.000 1.150 272 T CB -0.235 68.644 68.868 0.019 0.000 0.864 272 T HN 0.199 nan 8.240 nan 0.000 0.427 273 M N 1.106 120.737 119.600 0.052 0.000 2.082 273 M HA -0.167 4.312 4.480 -0.002 0.000 0.258 273 M C 2.055 178.387 176.300 0.053 0.000 1.069 273 M CA 1.645 56.977 55.300 0.054 0.000 1.102 273 M CB -0.490 32.155 32.600 0.076 0.000 1.336 273 M HN 0.094 nan 8.290 nan 0.000 0.404 274 D N 0.258 120.689 120.400 0.052 0.000 2.178 274 D HA -0.121 4.518 4.640 -0.002 0.000 0.201 274 D C 1.815 178.146 176.300 0.052 0.000 0.980 274 D CA 1.121 55.146 54.000 0.042 0.000 0.842 274 D CB -0.306 40.514 40.800 0.034 0.000 0.948 274 D HN 0.402 nan 8.370 nan 0.000 0.472 275 I N 0.062 120.679 120.570 0.078 0.000 2.286 275 I HA -0.207 3.961 4.170 -0.002 0.000 0.245 275 I C 2.057 178.285 176.117 0.185 0.000 1.104 275 I CA 0.625 62.008 61.300 0.138 0.000 1.397 275 I CB 0.219 38.307 38.000 0.147 0.000 1.072 275 I HN -0.186 nan 8.210 nan 0.000 0.417 276 V N 1.072 121.056 119.914 0.117 0.000 2.407 276 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 276 V C 2.463 178.613 176.094 0.093 0.000 1.055 276 V CA 1.970 64.333 62.300 0.104 0.000 1.049 276 V CB -0.643 31.216 31.823 0.060 0.000 0.662 276 V HN 0.376 nan 8.190 nan 0.000 0.455 277 K N 0.084 120.522 120.400 0.062 0.000 2.025 277 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 277 K C 1.874 178.479 176.600 0.008 0.000 1.049 277 K CA 1.413 57.720 56.287 0.034 0.000 0.933 277 K CB -0.664 31.849 32.500 0.022 0.000 0.714 277 K HN 0.268 nan 8.250 nan 0.000 0.438 278 L N 0.905 122.116 121.223 -0.020 0.000 2.042 278 L HA -0.169 4.169 4.340 -0.002 0.000 0.210 278 L C 1.349 178.082 176.870 -0.228 0.000 1.076 278 L CA 1.841 56.602 54.840 -0.131 0.000 0.749 278 L CB -0.509 41.439 42.059 -0.185 0.000 0.893 278 L HN 0.391 nan 8.230 nan 0.000 0.432 279 H N -0.490 118.588 119.070 0.012 0.000 2.708 279 H HA 0.256 4.810 4.556 -0.002 0.000 0.309 279 H C 1.430 176.765 175.328 0.011 0.000 1.084 279 H CA 0.632 56.687 56.048 0.011 0.000 1.165 279 H CB -0.485 29.285 29.762 0.012 0.000 1.388 279 H HN 0.478 nan 8.280 nan 0.000 0.553 280 G N 0.431 109.262 108.800 0.052 0.000 2.162 280 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.260 280 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.260 280 G C 0.836 175.764 174.900 0.047 0.000 0.976 280 G CA 0.234 45.359 45.100 0.042 0.000 0.655 280 G HN 0.714 nan 8.290 nan 0.000 0.533 281 G N -0.969 107.867 108.800 0.060 0.000 2.547 281 G HA2 0.571 4.530 3.960 -0.002 0.000 0.291 281 G HA3 0.571 4.530 3.960 -0.002 0.000 0.291 281 G C -0.462 174.460 174.900 0.037 0.000 1.211 281 G CA -0.068 45.062 45.100 0.050 0.000 0.950 281 G HN 0.313 nan 8.290 nan 0.000 0.504 282 E N 0.693 120.913 120.200 0.033 0.000 2.460 282 E HA 0.340 4.689 4.350 -0.002 0.000 0.249 282 E C -2.452 174.165 176.600 0.028 0.000 0.962 282 E CA -2.121 54.295 56.400 0.028 0.000 0.787 282 E CB 1.941 31.656 29.700 0.025 0.000 1.341 282 E HN 0.198 nan 8.360 nan 0.000 0.407 283 P HA 0.037 nan 4.420 nan 0.000 0.267 283 P C -0.035 177.279 177.300 0.024 0.000 1.209 283 P CA 0.106 63.222 63.100 0.027 0.000 0.763 283 P CB 1.684 33.403 31.700 0.032 0.000 0.816 284 A N 3.983 126.818 122.820 0.026 0.000 2.072 284 A HA 0.031 4.350 4.320 -0.002 0.000 0.216 284 A C 0.933 178.528 177.584 0.018 0.000 1.156 284 A CA 0.726 52.782 52.037 0.031 0.000 0.701 284 A CB -0.369 18.660 19.000 0.048 0.000 0.816 284 A HN 0.792 nan 8.150 nan 0.000 0.458 285 N N -2.365 116.338 118.700 0.005 0.000 3.185 285 N HA 0.282 5.021 4.740 -0.002 0.000 0.238 285 N C -1.526 173.979 175.510 -0.009 0.000 1.451 285 N CA -0.546 52.472 53.050 -0.053 0.000 0.888 285 N CB 0.710 39.176 38.487 -0.035 0.000 1.413 285 N HN 0.089 nan 8.380 nan 0.000 0.511 286 F N 1.246 121.081 119.950 -0.191 0.000 2.467 286 F HA 0.716 5.242 4.527 -0.002 0.000 0.336 286 F C -1.460 174.286 175.800 -0.089 0.000 1.123 286 F CA -0.792 57.139 58.000 -0.114 0.000 0.964 286 F CB 1.116 40.045 39.000 -0.118 0.000 1.136 286 F HN 0.473 nan 8.300 nan 0.000 0.447 287 L N 6.688 127.469 121.223 -0.737 0.000 2.596 287 L HA 0.369 4.707 4.340 -0.002 0.000 0.265 287 L C -2.045 174.447 176.870 -0.630 0.000 0.962 287 L CA -0.341 54.249 54.840 -0.417 0.000 0.891 287 L CB 1.147 43.160 42.059 -0.076 0.000 1.248 287 L HN 0.809 nan 8.230 nan 0.000 0.410 288 D N 3.753 123.795 120.400 -0.597 0.000 2.349 288 D HA 0.388 5.027 4.640 -0.002 0.000 0.232 288 D C 0.686 176.915 176.300 -0.118 0.000 1.071 288 D CA -0.465 53.320 54.000 -0.358 0.000 0.832 288 D CB 1.757 42.417 40.800 -0.233 0.000 1.086 288 D HN 0.296 nan 8.370 nan 0.000 0.504 289 V N 3.764 123.623 119.914 -0.091 0.000 2.488 289 V HA 0.147 4.266 4.120 -0.002 0.000 0.246 289 V C 2.127 178.227 176.094 0.011 0.000 1.046 289 V CA 1.560 63.841 62.300 -0.031 0.000 1.053 289 V CB -0.898 30.903 31.823 -0.036 0.000 0.679 289 V HN 1.007 nan 8.190 nan 0.000 0.458 290 G N -0.763 108.042 108.800 0.009 0.000 2.195 290 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.246 290 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.246 290 G C 0.836 175.756 174.900 0.033 0.000 0.984 290 G CA -0.029 45.089 45.100 0.031 0.000 0.633 290 G HN 1.861 nan 8.290 nan 0.000 0.525 291 G N -1.141 107.678 108.800 0.032 0.000 2.851 291 G HA2 0.498 4.457 3.960 -0.002 0.000 0.272 291 G HA3 0.498 4.457 3.960 -0.002 0.000 0.272 291 G C 1.118 176.041 174.900 0.039 0.000 1.100 291 G CA 0.911 46.033 45.100 0.037 0.000 1.197 291 G HN 2.367 nan 8.290 nan 0.000 0.561 292 G N -0.904 107.922 108.800 0.044 0.000 4.791 292 G HA2 0.549 4.508 3.960 -0.002 0.000 0.219 292 G HA3 0.549 4.508 3.960 -0.002 0.000 0.219 292 G C 0.900 175.835 174.900 0.057 0.000 0.699 292 G CA 1.393 46.523 45.100 0.050 0.000 1.017 292 G HN 2.006 nan 8.290 nan 0.000 0.670 293 A N 1.543 124.391 122.820 0.046 0.000 1.973 293 A HA 0.334 4.653 4.320 -0.002 0.000 0.199 293 A C 1.699 179.312 177.584 0.048 0.000 1.443 293 A CA 1.336 53.399 52.037 0.043 0.000 1.338 293 A CB -1.514 17.505 19.000 0.031 0.000 0.708 293 A HN 1.606 nan 8.150 nan 0.000 0.582 294 T N -2.891 111.700 114.554 0.062 0.000 2.779 294 T HA -0.050 4.298 4.350 -0.002 0.000 0.348 294 T C 1.261 175.994 174.700 0.054 0.000 1.090 294 T CA 0.521 62.658 62.100 0.063 0.000 1.111 294 T CB 0.556 69.477 68.868 0.087 0.000 1.026 294 T HN 0.416 nan 8.240 nan 0.000 0.547 295 K N 1.266 121.693 120.400 0.044 0.000 2.032 295 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 295 K C 1.963 178.573 176.600 0.016 0.000 1.048 295 K CA 2.299 58.604 56.287 0.030 0.000 0.927 295 K CB -0.558 31.955 32.500 0.022 0.000 0.712 295 K HN 0.838 nan 8.250 nan 0.000 0.441 296 E N 0.246 120.465 120.200 0.031 0.000 2.110 296 E HA -0.107 4.241 4.350 -0.002 0.000 0.193 296 E C 2.168 178.693 176.600 -0.126 0.000 0.988 296 E CA 0.936 57.327 56.400 -0.015 0.000 0.804 296 E CB -0.136 29.631 29.700 0.112 0.000 0.745 296 E HN 0.207 nan 8.360 nan 0.000 0.458 297 R N 0.487 120.990 120.500 0.005 0.000 2.081 297 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 297 R C 2.326 178.577 176.300 -0.082 0.000 1.131 297 R CA 1.110 57.204 56.100 -0.010 0.000 0.960 297 R CB -0.851 29.519 30.300 0.117 0.000 0.856 297 R HN 0.180 nan 8.270 nan 0.000 0.436 298 V N 0.745 120.648 119.914 -0.019 0.000 2.515 298 V HA -0.192 3.927 4.120 -0.002 0.000 0.250 298 V C 2.245 178.396 176.094 0.095 0.000 1.058 298 V CA 2.001 64.320 62.300 0.031 0.000 1.064 298 V CB -0.643 31.241 31.823 0.102 0.000 0.675 298 V HN 0.359 nan 8.190 nan 0.000 0.461 299 T N -0.687 113.869 114.554 0.003 0.000 2.708 299 T HA -0.170 4.178 4.350 -0.002 0.000 0.266 299 T C 1.944 176.573 174.700 -0.117 0.000 1.037 299 T CA 1.349 63.435 62.100 -0.023 0.000 1.146 299 T CB -0.231 68.573 68.868 -0.106 0.000 0.865 299 T HN 0.387 nan 8.240 nan 0.000 0.435 300 E N 1.140 121.133 120.200 -0.345 0.000 2.085 300 E HA -0.089 4.259 4.350 -0.002 0.000 0.194 300 E C 2.557 178.976 176.600 -0.302 0.000 0.994 300 E CA 1.233 57.316 56.400 -0.528 0.000 0.801 300 E CB -0.576 28.466 29.700 -1.097 0.000 0.743 300 E HN 0.483 nan 8.360 nan 0.000 0.453 301 A N 0.603 123.294 122.820 -0.215 0.000 1.873 301 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 301 A C 2.158 179.622 177.584 -0.201 0.000 1.193 301 A CA 1.587 53.503 52.037 -0.201 0.000 0.629 301 A CB -1.030 17.838 19.000 -0.219 0.000 0.826 301 A HN 0.200 nan 8.150 nan 0.000 0.447 302 F N 0.214 120.085 119.950 -0.132 0.000 2.095 302 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 302 F C 2.383 178.110 175.800 -0.121 0.000 1.104 302 F CA 2.034 59.971 58.000 -0.104 0.000 1.232 302 F CB -0.276 38.669 39.000 -0.092 0.000 0.987 302 F HN 0.151 nan 8.300 nan 0.000 0.475 303 K N 0.189 120.613 120.400 0.039 0.000 2.020 303 K HA -0.207 4.112 4.320 -0.002 0.000 0.212 303 K C 2.055 178.598 176.600 -0.096 0.000 1.050 303 K CA 1.971 58.233 56.287 -0.043 0.000 0.929 303 K CB -0.556 31.880 32.500 -0.106 0.000 0.714 303 K HN 0.246 nan 8.250 nan 0.000 0.443 304 I N 1.052 121.516 120.570 -0.178 0.000 2.142 304 I HA -0.308 3.861 4.170 -0.002 0.000 0.240 304 I C 2.335 178.269 176.117 -0.305 0.000 1.078 304 I CA 1.304 62.422 61.300 -0.302 0.000 1.343 304 I CB -0.288 37.455 38.000 -0.428 0.000 1.046 304 I HN 0.153 nan 8.210 nan 0.000 0.405 305 I N 0.523 120.977 120.570 -0.194 0.000 2.127 305 I HA -0.312 3.857 4.170 -0.002 0.000 0.241 305 I C 2.329 178.453 176.117 0.012 0.000 1.075 305 I CA 1.700 62.971 61.300 -0.048 0.000 1.334 305 I CB -0.393 37.573 38.000 -0.056 0.000 1.040 305 I HN 0.221 nan 8.210 nan 0.000 0.405 306 L N 0.670 121.910 121.223 0.029 0.000 2.456 306 L HA -0.108 4.231 4.340 -0.002 0.000 0.224 306 L C 2.404 179.287 176.870 0.022 0.000 1.148 306 L CA 0.821 55.692 54.840 0.052 0.000 0.825 306 L CB -0.599 41.512 42.059 0.086 0.000 0.937 306 L HN 0.331 nan 8.230 nan 0.000 0.450 307 S N -1.396 114.298 115.700 -0.011 0.000 2.653 307 S HA -0.114 4.355 4.470 -0.002 0.000 0.233 307 S C 0.413 175.022 174.600 0.016 0.000 0.970 307 S CA 0.135 58.327 58.200 -0.014 0.000 0.947 307 S CB -0.598 62.571 63.200 -0.052 0.000 0.771 307 S HN 0.419 nan 8.310 nan 0.000 0.538 308 D N 0.165 120.588 120.400 0.039 0.000 2.425 308 D HA 0.367 5.006 4.640 -0.002 0.000 0.240 308 D C 0.051 176.380 176.300 0.049 0.000 1.080 308 D CA -0.626 53.409 54.000 0.059 0.000 0.836 308 D CB 1.536 42.395 40.800 0.098 0.000 1.125 308 D HN -0.125 nan 8.370 nan 0.000 0.525 309 D N 2.283 122.707 120.400 0.040 0.000 2.158 309 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 309 D C 1.471 177.792 176.300 0.035 0.000 0.995 309 D CA 1.087 55.106 54.000 0.033 0.000 0.846 309 D CB 0.264 41.081 40.800 0.028 0.000 0.941 309 D HN 0.393 nan 8.370 nan 0.000 0.456 310 K N 0.470 120.894 120.400 0.040 0.000 2.281 310 K HA -0.026 4.292 4.320 -0.002 0.000 0.203 310 K C 0.407 177.031 176.600 0.040 0.000 1.046 310 K CA 0.132 56.442 56.287 0.038 0.000 0.938 310 K CB -0.763 31.761 32.500 0.040 0.000 0.737 310 K HN 0.145 nan 8.250 nan 0.000 0.458 311 V N 3.403 123.345 119.914 0.047 0.000 2.450 311 V HA -0.017 4.102 4.120 -0.002 0.000 0.281 311 V C 1.181 177.301 176.094 0.044 0.000 1.019 311 V CA 0.481 62.811 62.300 0.049 0.000 1.062 311 V CB 0.490 32.349 31.823 0.060 0.000 0.979 311 V HN 0.134 nan 8.190 nan 0.000 0.477 312 K N 3.204 123.628 120.400 0.040 0.000 2.402 312 K HA 0.591 4.910 4.320 -0.002 0.000 0.204 312 K C 0.092 176.715 176.600 0.037 0.000 1.056 312 K CA 0.356 56.664 56.287 0.035 0.000 1.069 312 K CB 1.429 33.946 32.500 0.029 0.000 0.888 312 K HN 0.764 nan 8.250 nan 0.000 0.546 313 A N -0.088 122.759 122.820 0.046 0.000 2.590 313 A HA 0.563 4.882 4.320 -0.002 0.000 0.294 313 A C -1.600 176.019 177.584 0.059 0.000 1.046 313 A CA -0.589 51.478 52.037 0.050 0.000 0.684 313 A CB 1.303 20.325 19.000 0.038 0.000 1.279 313 A HN -0.141 nan 8.150 nan 0.000 0.415 314 V N 1.614 121.574 119.914 0.076 0.000 2.577 314 V HA 0.559 4.678 4.120 -0.002 0.000 0.303 314 V C -0.940 175.178 176.094 0.041 0.000 1.042 314 V CA -0.479 61.857 62.300 0.060 0.000 0.872 314 V CB 1.483 33.382 31.823 0.126 0.000 0.998 314 V HN 0.969 nan 8.190 nan 0.000 0.423 315 L N 6.794 128.016 121.223 -0.002 0.000 2.275 315 L HA 0.701 5.040 4.340 -0.002 0.000 0.288 315 L C -0.481 176.365 176.870 -0.040 0.000 1.046 315 L CA 0.100 54.937 54.840 -0.006 0.000 0.805 315 L CB 1.592 43.648 42.059 -0.006 0.000 1.193 315 L HN 0.437 nan 8.230 nan 0.000 0.426 316 V N 5.279 125.181 119.914 -0.021 0.000 2.378 316 V HA 0.469 4.587 4.120 -0.002 0.000 0.288 316 V C -0.491 175.594 176.094 -0.016 0.000 1.016 316 V CA -0.622 61.653 62.300 -0.042 0.000 0.840 316 V CB 1.417 33.237 31.823 -0.005 0.000 0.994 316 V HN 0.823 nan 8.190 nan 0.000 0.431 317 N N 5.579 124.266 118.700 -0.021 0.000 2.524 317 N HA 0.502 5.241 4.740 -0.002 0.000 0.261 317 N C -1.206 174.321 175.510 0.028 0.000 0.998 317 N CA -0.319 52.737 53.050 0.011 0.000 0.915 317 N CB 0.886 39.385 38.487 0.020 0.000 1.187 317 N HN 0.591 nan 8.380 nan 0.000 0.507 318 I N 3.033 123.626 120.570 0.039 0.000 2.410 318 I HA 0.328 4.497 4.170 -0.002 0.000 0.286 318 I C -1.090 175.089 176.117 0.104 0.000 1.009 318 I CA -0.861 60.477 61.300 0.063 0.000 1.111 318 I CB 1.181 39.199 38.000 0.031 0.000 1.262 318 I HN 0.369 nan 8.210 nan 0.000 0.443 319 F N 6.307 126.253 119.950 -0.007 0.000 2.347 319 F HA 0.668 5.194 4.527 -0.002 0.000 0.366 319 F C 0.780 176.580 175.800 0.001 0.000 1.107 319 F CA -0.017 57.983 58.000 -0.002 0.000 1.058 319 F CB 0.673 39.673 39.000 0.000 0.000 1.236 319 F HN 0.752 nan 8.300 nan 0.000 0.456 320 G N 3.316 112.267 108.800 0.252 0.000 2.528 320 G HA2 0.311 4.269 3.960 -0.002 0.000 0.262 320 G HA3 0.311 4.269 3.960 -0.002 0.000 0.262 320 G C 0.363 175.337 174.900 0.123 0.000 1.200 320 G CA -0.031 45.192 45.100 0.206 0.000 0.951 320 G HN 2.200 nan 8.290 nan 0.000 0.566 321 G N -2.213 106.648 108.800 0.103 0.000 2.447 321 G HA2 0.279 4.238 3.960 -0.002 0.000 0.220 321 G HA3 0.279 4.238 3.960 -0.002 0.000 0.220 321 G C 0.896 175.826 174.900 0.051 0.000 1.261 321 G CA 1.225 46.365 45.100 0.067 0.000 1.000 321 G HN 2.346 nan 8.290 nan 0.000 0.515 322 I N -2.071 118.523 120.570 0.041 0.000 3.265 322 I HA 0.484 4.653 4.170 -0.002 0.000 0.282 322 I C 0.706 176.841 176.117 0.030 0.000 1.207 322 I CA 0.013 61.333 61.300 0.034 0.000 1.449 322 I CB 0.044 38.062 38.000 0.031 0.000 1.121 322 I HN 0.328 nan 8.210 nan 0.000 0.442 323 V N 2.975 122.907 119.914 0.031 0.000 2.539 323 V HA 0.355 4.474 4.120 -0.002 0.000 0.292 323 V C 0.481 176.588 176.094 0.021 0.000 1.045 323 V CA -0.668 61.648 62.300 0.025 0.000 0.945 323 V CB 1.258 33.097 31.823 0.028 0.000 0.993 323 V HN 0.272 nan 8.190 nan 0.000 0.464 324 R N 1.834 122.343 120.500 0.015 0.000 2.643 324 R HA 0.106 4.445 4.340 -0.002 0.000 0.270 324 R C 1.055 177.357 176.300 0.004 0.000 1.061 324 R CA -0.414 55.691 56.100 0.007 0.000 1.107 324 R CB 0.172 30.474 30.300 0.004 0.000 0.999 324 R HN 0.840 nan 8.270 nan 0.000 0.460 325 C N 1.656 120.952 119.300 -0.006 0.000 2.401 325 C HA -0.161 4.297 4.460 -0.002 0.000 0.276 325 C C 2.215 177.202 174.990 -0.005 0.000 1.233 325 C CA 1.395 60.407 59.018 -0.010 0.000 1.753 325 C CB -0.925 26.799 27.740 -0.027 0.000 2.029 325 C HN 0.904 nan 8.230 nan 0.000 0.478 326 D N 0.833 121.230 120.400 -0.006 0.000 2.123 326 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 326 D C 1.902 178.203 176.300 0.002 0.000 0.992 326 D CA 1.198 55.195 54.000 -0.004 0.000 0.833 326 D CB -0.755 40.041 40.800 -0.005 0.000 0.954 326 D HN 0.464 nan 8.370 nan 0.000 0.455 327 L N 0.224 121.450 121.223 0.005 0.000 2.141 327 L HA -0.056 4.283 4.340 -0.002 0.000 0.209 327 L C 2.778 179.657 176.870 0.015 0.000 1.094 327 L CA 0.506 55.352 54.840 0.010 0.000 0.763 327 L CB -0.189 41.878 42.059 0.013 0.000 0.908 327 L HN -0.013 nan 8.230 nan 0.000 0.437 328 I N -0.599 119.980 120.570 0.016 0.000 2.252 328 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 328 I C 2.713 178.846 176.117 0.027 0.000 1.102 328 I CA 1.019 62.333 61.300 0.024 0.000 1.385 328 I CB -0.314 37.698 38.000 0.021 0.000 1.064 328 I HN 0.207 nan 8.210 nan 0.000 0.414 329 A N 0.430 123.259 122.820 0.016 0.000 1.902 329 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 329 A C 1.980 179.569 177.584 0.008 0.000 1.181 329 A CA 1.888 53.933 52.037 0.013 0.000 0.623 329 A CB -0.571 18.431 19.000 0.003 0.000 0.818 329 A HN 0.332 nan 8.150 nan 0.000 0.443 330 D N -0.313 120.089 120.400 0.004 0.000 2.123 330 D HA -0.122 4.517 4.640 -0.002 0.000 0.196 330 D C 2.055 178.353 176.300 -0.003 0.000 0.992 330 D CA 1.604 55.602 54.000 -0.003 0.000 0.833 330 D CB -0.599 40.200 40.800 -0.001 0.000 0.954 330 D HN 0.460 nan 8.370 nan 0.000 0.455 331 G N 0.578 109.385 108.800 0.012 0.000 2.422 331 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.218 331 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.218 331 G C 1.819 176.735 174.900 0.027 0.000 1.140 331 G CA 0.117 45.228 45.100 0.018 0.000 0.775 331 G HN 0.258 nan 8.290 nan 0.000 0.545 332 I N 0.195 120.793 120.570 0.046 0.000 2.286 332 I HA -0.056 4.113 4.170 -0.002 0.000 0.245 332 I C 2.608 178.685 176.117 -0.068 0.000 1.104 332 I CA 0.592 61.935 61.300 0.071 0.000 1.397 332 I CB -0.188 37.879 38.000 0.112 0.000 1.072 332 I HN 0.123 nan 8.210 nan 0.000 0.417 333 I N 0.956 121.496 120.570 -0.050 0.000 2.127 333 I HA -0.245 3.924 4.170 -0.002 0.000 0.241 333 I C 2.706 178.762 176.117 -0.102 0.000 1.075 333 I CA 1.881 63.135 61.300 -0.077 0.000 1.334 333 I CB -0.859 37.114 38.000 -0.046 0.000 1.040 333 I HN 0.251 nan 8.210 nan 0.000 0.405 334 G N 0.169 108.926 108.800 -0.072 0.000 2.440 334 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.218 334 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.218 334 G C 1.808 176.644 174.900 -0.107 0.000 1.154 334 G CA 0.888 45.945 45.100 -0.072 0.000 0.767 334 G HN 0.516 nan 8.290 nan 0.000 0.552 335 A N -0.017 122.725 122.820 -0.130 0.000 1.898 335 A HA 0.146 4.465 4.320 -0.002 0.000 0.216 335 A C 2.575 179.946 177.584 -0.354 0.000 1.181 335 A CA 1.687 53.613 52.037 -0.185 0.000 0.620 335 A CB -0.505 18.442 19.000 -0.089 0.000 0.819 335 A HN 0.252 nan 8.150 nan 0.000 0.442 336 V N -0.175 119.466 119.914 -0.456 0.000 2.427 336 V HA -0.188 3.930 4.120 -0.002 0.000 0.248 336 V C 2.944 178.884 176.094 -0.256 0.000 1.051 336 V CA 1.720 63.736 62.300 -0.473 0.000 1.048 336 V CB -1.145 30.433 31.823 -0.408 0.000 0.666 336 V HN 0.617 nan 8.190 nan 0.000 0.456 337 A N 0.108 122.819 122.820 -0.181 0.000 1.825 337 A HA -0.235 4.084 4.320 -0.002 0.000 0.214 337 A C 2.226 179.744 177.584 -0.109 0.000 1.206 337 A CA 1.846 53.811 52.037 -0.119 0.000 0.609 337 A CB -0.655 18.292 19.000 -0.088 0.000 0.851 337 A HN 0.582 nan 8.150 nan 0.000 0.445 338 E N -0.264 119.874 120.200 -0.104 0.000 2.019 338 E HA -0.199 4.150 4.350 -0.002 0.000 0.208 338 E C 1.689 178.234 176.600 -0.091 0.000 1.030 338 E CA 2.112 58.461 56.400 -0.084 0.000 0.856 338 E CB -0.393 29.261 29.700 -0.076 0.000 0.781 338 E HN 0.165 nan 8.360 nan 0.000 0.471 339 V N 0.730 120.576 119.914 -0.114 0.000 2.944 339 V HA -0.177 3.942 4.120 -0.002 0.000 0.265 339 V C 1.330 177.365 176.094 -0.098 0.000 1.125 339 V CA 1.303 63.542 62.300 -0.102 0.000 1.145 339 V CB -1.368 30.389 31.823 -0.111 0.000 0.725 339 V HN 0.693 nan 8.190 nan 0.000 0.510 340 G N 0.663 109.394 108.800 -0.115 0.000 2.370 340 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.293 340 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.293 340 G C -0.092 174.753 174.900 -0.093 0.000 0.992 340 G CA 0.239 45.282 45.100 -0.095 0.000 1.247 340 G HN 0.455 nan 8.290 nan 0.000 0.505 341 V N 1.096 120.927 119.914 -0.138 0.000 2.479 341 V HA 0.040 4.158 4.120 -0.002 0.000 0.281 341 V C 1.777 177.836 176.094 -0.058 0.000 1.031 341 V CA 0.754 62.993 62.300 -0.101 0.000 1.038 341 V CB 0.883 32.599 31.823 -0.179 0.000 0.981 341 V HN 0.699 nan 8.190 nan 0.000 0.478 342 N N 2.509 121.195 118.700 -0.024 0.000 2.062 342 N HA -0.080 4.659 4.740 -0.002 0.000 0.191 342 N C 0.843 176.350 175.510 -0.006 0.000 1.042 342 N CA 1.128 54.170 53.050 -0.014 0.000 0.845 342 N CB 0.141 38.626 38.487 -0.003 0.000 1.024 342 N HN 0.695 nan 8.380 nan 0.000 0.424 343 V N 0.433 120.353 119.914 0.011 0.000 3.376 343 V HA 0.239 4.358 4.120 -0.002 0.000 0.303 343 V C -2.230 173.878 176.094 0.024 0.000 1.100 343 V CA -1.518 60.796 62.300 0.023 0.000 1.126 343 V CB 0.191 32.039 31.823 0.041 0.000 1.085 343 V HN 0.118 nan 8.190 nan 0.000 0.480 344 P HA 0.340 nan 4.420 nan 0.000 0.275 344 P C -0.941 176.391 177.300 0.053 0.000 1.228 344 P CA -0.160 62.956 63.100 0.027 0.000 0.786 344 P CB 1.296 33.008 31.700 0.020 0.000 0.927 345 V N 3.257 123.203 119.914 0.054 0.000 2.483 345 V HA 0.198 4.317 4.120 -0.002 0.000 0.297 345 V C 0.148 176.279 176.094 0.062 0.000 1.027 345 V CA -0.733 61.623 62.300 0.095 0.000 0.855 345 V CB 2.106 34.017 31.823 0.146 0.000 0.995 345 V HN 0.266 nan 8.190 nan 0.000 0.424 346 V N 5.748 125.694 119.914 0.053 0.000 2.427 346 V HA 0.555 4.673 4.120 -0.002 0.000 0.286 346 V C -0.164 175.949 176.094 0.032 0.000 1.034 346 V CA -0.519 61.798 62.300 0.029 0.000 0.893 346 V CB 1.792 33.623 31.823 0.014 0.000 0.982 346 V HN 0.598 nan 8.190 nan 0.000 0.452 347 V N 5.172 125.100 119.914 0.023 0.000 2.487 347 V HA 0.585 4.704 4.120 -0.002 0.000 0.298 347 V C -0.060 176.035 176.094 0.001 0.000 1.028 347 V CA -0.816 61.496 62.300 0.020 0.000 0.860 347 V CB 1.949 33.790 31.823 0.030 0.000 0.991 347 V HN 0.789 nan 8.190 nan 0.000 0.427 348 R N 4.983 125.481 120.500 -0.002 0.000 2.338 348 R HA 0.670 5.009 4.340 -0.002 0.000 0.317 348 R C -1.730 174.556 176.300 -0.024 0.000 0.968 348 R CA -0.544 55.548 56.100 -0.014 0.000 0.849 348 R CB 1.110 31.409 30.300 -0.002 0.000 1.128 348 R HN 0.758 nan 8.270 nan 0.000 0.448 349 L N 3.575 124.767 121.223 -0.051 0.000 2.385 349 L HA 0.484 4.823 4.340 -0.002 0.000 0.273 349 L C -0.321 176.457 176.870 -0.153 0.000 0.990 349 L CA -0.808 53.988 54.840 -0.075 0.000 0.821 349 L CB 2.308 44.337 42.059 -0.050 0.000 1.279 349 L HN 0.410 nan 8.230 nan 0.000 0.412 350 E N 1.941 121.995 120.200 -0.244 0.000 2.272 350 E HA 0.805 5.154 4.350 -0.002 0.000 0.269 350 E C -0.142 176.250 176.600 -0.347 0.000 0.877 350 E CA -0.264 55.868 56.400 -0.446 0.000 0.755 350 E CB 2.641 31.701 29.700 -1.067 0.000 1.192 350 E HN 0.781 nan 8.360 nan 0.000 0.422 351 G N 2.555 111.198 108.800 -0.261 0.000 2.343 351 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.562 351 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.562 351 G C -0.967 173.887 174.900 -0.077 0.000 1.269 351 G CA -1.135 43.887 45.100 -0.130 0.000 1.011 351 G HN 0.415 nan 8.290 nan 0.000 0.498 352 N N 2.259 120.936 118.700 -0.038 0.000 2.374 352 N HA 0.099 4.838 4.740 -0.002 0.000 0.269 352 N C 0.819 176.313 175.510 -0.027 0.000 1.310 352 N CA 1.116 54.151 53.050 -0.025 0.000 0.877 352 N CB -0.082 38.400 38.487 -0.009 0.000 1.096 352 N HN 0.721 nan 8.380 nan 0.000 0.484 353 N N -0.387 118.296 118.700 -0.028 0.000 2.882 353 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 353 N C 0.766 176.256 175.510 -0.034 0.000 1.079 353 N CA 0.708 53.742 53.050 -0.025 0.000 0.800 353 N CB -1.200 37.277 38.487 -0.017 0.000 1.124 353 N HN 0.657 nan 8.380 nan 0.000 0.557 354 A N 0.843 123.633 122.820 -0.050 0.000 1.892 354 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 354 A C 2.074 179.631 177.584 -0.046 0.000 1.188 354 A CA 1.943 53.942 52.037 -0.062 0.000 0.631 354 A CB -0.335 18.608 19.000 -0.095 0.000 0.822 354 A HN 0.530 nan 8.150 nan 0.000 0.447 355 E N -0.985 119.191 120.200 -0.040 0.000 2.106 355 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 355 E C 1.943 178.529 176.600 -0.024 0.000 0.984 355 E CA 1.096 57.478 56.400 -0.031 0.000 0.806 355 E CB -0.220 29.464 29.700 -0.028 0.000 0.750 355 E HN 0.537 nan 8.360 nan 0.000 0.458 356 L N 0.328 121.538 121.223 -0.022 0.000 2.141 356 L HA -0.013 4.326 4.340 -0.002 0.000 0.209 356 L C 2.013 178.874 176.870 -0.015 0.000 1.094 356 L CA 1.984 56.814 54.840 -0.016 0.000 0.763 356 L CB -0.500 41.551 42.059 -0.014 0.000 0.908 356 L HN 0.058 nan 8.230 nan 0.000 0.437 357 G N -1.374 107.416 108.800 -0.018 0.000 2.464 357 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.217 357 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.217 357 G C 1.534 176.425 174.900 -0.014 0.000 1.138 357 G CA 0.510 45.602 45.100 -0.014 0.000 0.793 357 G HN 0.592 nan 8.290 nan 0.000 0.539 358 A N 0.770 123.579 122.820 -0.018 0.000 1.897 358 A HA 0.104 4.423 4.320 -0.002 0.000 0.215 358 A C 2.144 179.719 177.584 -0.014 0.000 1.181 358 A CA 1.931 53.958 52.037 -0.017 0.000 0.620 358 A CB -0.329 18.657 19.000 -0.022 0.000 0.821 358 A HN 0.357 nan 8.150 nan 0.000 0.443 359 K N 0.097 120.488 120.400 -0.015 0.000 2.002 359 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 359 K C 2.181 178.774 176.600 -0.012 0.000 1.048 359 K CA 1.884 58.163 56.287 -0.013 0.000 0.930 359 K CB -0.231 32.261 32.500 -0.013 0.000 0.714 359 K HN 0.382 nan 8.250 nan 0.000 0.438 360 K N 0.685 121.078 120.400 -0.012 0.000 2.113 360 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 360 K C 2.067 178.660 176.600 -0.013 0.000 1.047 360 K CA 1.431 57.711 56.287 -0.012 0.000 0.928 360 K CB -0.079 32.415 32.500 -0.010 0.000 0.716 360 K HN 0.209 nan 8.250 nan 0.000 0.446 361 L N -0.012 121.205 121.223 -0.011 0.000 2.093 361 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 361 L C 2.603 179.465 176.870 -0.013 0.000 1.085 361 L CA 1.107 55.940 54.840 -0.011 0.000 0.755 361 L CB -0.527 41.528 42.059 -0.006 0.000 0.904 361 L HN 0.277 nan 8.230 nan 0.000 0.435 362 A N -0.388 122.425 122.820 -0.012 0.000 1.930 362 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 362 A C 1.604 179.180 177.584 -0.013 0.000 1.175 362 A CA 1.497 53.527 52.037 -0.012 0.000 0.627 362 A CB -0.350 18.643 19.000 -0.012 0.000 0.815 362 A HN 0.317 nan 8.150 nan 0.000 0.443 363 D N -0.382 120.010 120.400 -0.014 0.000 2.338 363 D HA 0.025 4.664 4.640 -0.002 0.000 0.239 363 D C 1.650 177.940 176.300 -0.016 0.000 1.095 363 D CA 0.877 54.869 54.000 -0.014 0.000 0.888 363 D CB 0.160 40.953 40.800 -0.013 0.000 0.899 363 D HN 0.420 nan 8.370 nan 0.000 0.525 364 S N -0.719 114.970 115.700 -0.019 0.000 2.446 364 S HA 0.102 4.571 4.470 -0.002 0.000 0.225 364 S C 1.785 176.369 174.600 -0.027 0.000 1.016 364 S CA 1.521 59.706 58.200 -0.024 0.000 0.943 364 S CB 0.127 63.310 63.200 -0.028 0.000 0.786 364 S HN 0.382 nan 8.310 nan 0.000 0.508 365 G N 1.039 109.825 108.800 -0.024 0.000 2.812 365 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.219 365 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.219 365 G C 0.166 175.048 174.900 -0.029 0.000 1.275 365 G CA 0.189 45.274 45.100 -0.025 0.000 0.769 365 G HN 0.560 nan 8.290 nan 0.000 0.527 366 L N 0.998 122.199 121.223 -0.038 0.000 2.479 366 L HA 0.272 4.611 4.340 -0.002 0.000 0.270 366 L C 0.876 177.724 176.870 -0.036 0.000 1.236 366 L CA -0.171 54.642 54.840 -0.046 0.000 0.823 366 L CB 0.091 42.110 42.059 -0.067 0.000 1.098 366 L HN 0.295 nan 8.230 nan 0.000 0.500 367 N N 2.325 121.004 118.700 -0.035 0.000 2.739 367 N HA 0.295 5.034 4.740 -0.002 0.000 0.266 367 N C -1.038 174.463 175.510 -0.016 0.000 1.168 367 N CA 0.152 53.189 53.050 -0.022 0.000 1.055 367 N CB -0.468 38.008 38.487 -0.017 0.000 1.393 367 N HN 0.421 nan 8.380 nan 0.000 0.514 368 I N 4.032 124.594 120.570 -0.013 0.000 2.503 368 I HA 0.262 4.430 4.170 -0.002 0.000 0.282 368 I C -0.579 175.539 176.117 0.001 0.000 1.059 368 I CA -0.902 60.397 61.300 -0.001 0.000 1.081 368 I CB 1.232 39.227 38.000 -0.008 0.000 1.210 368 I HN 0.034 nan 8.210 nan 0.000 0.450 369 I N 4.505 125.079 120.570 0.006 0.000 2.428 369 I HA 0.408 4.577 4.170 -0.002 0.000 0.289 369 I C 0.811 176.929 176.117 0.002 0.000 1.019 369 I CA -0.716 60.585 61.300 0.001 0.000 1.351 369 I CB 1.184 39.184 38.000 -0.000 0.000 1.412 369 I HN 0.543 nan 8.210 nan 0.000 0.513 370 A N 5.520 128.337 122.820 -0.004 0.000 2.280 370 A HA 0.746 5.064 4.320 -0.002 0.000 0.320 370 A C 0.419 177.995 177.584 -0.013 0.000 1.366 370 A CA -0.523 51.510 52.037 -0.008 0.000 0.938 370 A CB 0.128 19.121 19.000 -0.011 0.000 1.157 370 A HN 0.879 nan 8.150 nan 0.000 0.536 371 A N 3.172 125.983 122.820 -0.014 0.000 2.346 371 A HA 0.575 4.893 4.320 -0.002 0.000 0.252 371 A C 0.363 177.932 177.584 -0.026 0.000 1.089 371 A CA -0.412 51.613 52.037 -0.021 0.000 0.797 371 A CB 0.269 19.255 19.000 -0.023 0.000 1.047 371 A HN 0.736 nan 8.150 nan 0.000 0.494 372 K N 1.498 121.882 120.400 -0.027 0.000 2.499 372 K HA 0.537 4.856 4.320 -0.002 0.000 0.215 372 K C 0.049 176.632 176.600 -0.029 0.000 1.041 372 K CA 0.289 56.559 56.287 -0.029 0.000 1.031 372 K CB -0.257 32.228 32.500 -0.024 0.000 1.479 372 K HN 2.059 nan 8.250 nan 0.000 0.518 373 G N 1.244 110.026 108.800 -0.031 0.000 2.663 373 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.686 373 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.686 373 G C 0.001 174.891 174.900 -0.016 0.000 1.246 373 G CA -0.388 44.700 45.100 -0.020 0.000 0.795 373 G HN 0.357 nan 8.290 nan 0.000 0.627 374 L N 0.949 122.175 121.223 0.005 0.000 2.017 374 L HA 0.071 4.410 4.340 -0.002 0.000 0.208 374 L C 3.044 179.894 176.870 -0.033 0.000 1.073 374 L CA 3.464 58.309 54.840 0.008 0.000 0.745 374 L CB -1.031 41.059 42.059 0.052 0.000 0.894 374 L HN 0.873 nan 8.230 nan 0.000 0.432 375 T N -0.826 113.704 114.554 -0.040 0.000 2.684 375 T HA -0.233 4.115 4.350 -0.002 0.000 0.267 375 T C 1.504 176.066 174.700 -0.230 0.000 1.036 375 T CA 1.614 63.630 62.100 -0.141 0.000 1.148 375 T CB -0.420 68.415 68.868 -0.055 0.000 0.863 375 T HN 0.529 nan 8.240 nan 0.000 0.436 376 D N 1.294 121.621 120.400 -0.122 0.000 2.103 376 D HA -0.126 4.513 4.640 -0.002 0.000 0.190 376 D C 2.282 178.520 176.300 -0.103 0.000 0.997 376 D CA 1.578 55.516 54.000 -0.103 0.000 0.833 376 D CB -0.453 40.313 40.800 -0.056 0.000 0.961 376 D HN 0.317 nan 8.370 nan 0.000 0.447 377 A N 0.649 123.424 122.820 -0.074 0.000 1.903 377 A HA -0.143 4.175 4.320 -0.002 0.000 0.219 377 A C 2.454 180.000 177.584 -0.064 0.000 1.191 377 A CA 3.134 55.140 52.037 -0.051 0.000 0.638 377 A CB -1.473 17.510 19.000 -0.028 0.000 0.823 377 A HN 0.421 nan 8.150 nan 0.000 0.451 378 A N -1.015 121.743 122.820 -0.104 0.000 1.851 378 A HA -0.265 4.054 4.320 -0.002 0.000 0.216 378 A C 2.117 179.638 177.584 -0.106 0.000 1.195 378 A CA 1.901 53.879 52.037 -0.098 0.000 0.622 378 A CB -0.858 18.061 19.000 -0.135 0.000 0.831 378 A HN 0.652 nan 8.150 nan 0.000 0.444 379 Q N -0.725 118.945 119.800 -0.217 0.000 2.152 379 Q HA -0.272 4.067 4.340 -0.002 0.000 0.206 379 Q C 2.340 178.310 176.000 -0.049 0.000 0.985 379 Q CA 1.948 57.679 55.803 -0.120 0.000 0.863 379 Q CB -0.243 28.409 28.738 -0.143 0.000 0.904 379 Q HN 0.761 nan 8.270 nan 0.000 0.422 380 Q N -0.335 119.434 119.800 -0.052 0.000 2.119 380 Q HA -0.109 4.230 4.340 -0.002 0.000 0.201 380 Q C 2.218 178.213 176.000 -0.008 0.000 0.972 380 Q CA 1.542 57.331 55.803 -0.024 0.000 0.847 380 Q CB 0.140 28.864 28.738 -0.023 0.000 0.903 380 Q HN 0.326 nan 8.270 nan 0.000 0.433 381 V N -0.482 119.427 119.914 -0.007 0.000 2.548 381 V HA -0.144 3.975 4.120 -0.002 0.000 0.249 381 V C 2.245 178.349 176.094 0.016 0.000 1.055 381 V CA 0.962 63.267 62.300 0.008 0.000 1.065 381 V CB -0.667 31.163 31.823 0.012 0.000 0.681 381 V HN 0.083 nan 8.190 nan 0.000 0.462 382 V N 0.964 120.888 119.914 0.017 0.000 2.270 382 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 382 V C 2.917 179.025 176.094 0.024 0.000 1.043 382 V CA 2.084 64.402 62.300 0.030 0.000 1.014 382 V CB -1.247 30.606 31.823 0.049 0.000 0.645 382 V HN 0.530 nan 8.190 nan 0.000 0.447 383 A N 0.441 123.271 122.820 0.017 0.000 1.892 383 A HA -0.174 4.144 4.320 -0.002 0.000 0.218 383 A C 2.279 179.871 177.584 0.013 0.000 1.188 383 A CA 2.066 54.111 52.037 0.014 0.000 0.631 383 A CB -0.981 18.023 19.000 0.007 0.000 0.822 383 A HN 0.677 nan 8.150 nan 0.000 0.447 384 A N -0.961 121.866 122.820 0.012 0.000 2.292 384 A HA 0.330 4.649 4.320 -0.002 0.000 0.209 384 A C 0.899 178.494 177.584 0.017 0.000 1.209 384 A CA 1.314 53.359 52.037 0.013 0.000 0.746 384 A CB -1.390 17.619 19.000 0.015 0.000 0.764 384 A HN 1.207 nan 8.150 nan 0.000 0.492 385 V N 0.000 119.925 119.914 0.018 0.000 2.409 385 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 385 V CA 0.000 62.312 62.300 0.020 0.000 1.235 385 V CB 0.000 31.837 31.823 0.023 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556