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 2nua_1_B 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 VVAAVEGK 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 0.000 176.160 176.300 -0.234 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 N N 1.932 120.415 118.700 -0.361 0.000 2.495 2 N HA 0.775 5.515 4.740 0.000 0.000 0.280 2 N C -1.332 173.722 175.510 -0.760 0.000 1.168 2 N CA -0.404 52.289 53.050 -0.595 0.000 0.978 2 N CB 1.743 39.748 38.487 -0.803 0.000 1.191 2 N HN 0.631 nan 8.380 nan 0.000 0.497 3 L N 0.827 121.689 121.223 -0.602 0.000 2.333 3 L HA 0.339 4.679 4.340 0.000 0.000 0.269 3 L C 0.421 177.064 176.870 -0.378 0.000 1.010 3 L CA -0.920 53.657 54.840 -0.439 0.000 0.818 3 L CB 1.359 43.222 42.059 -0.327 0.000 1.306 3 L HN 0.361 nan 8.230 nan 0.000 0.430 4 H N 1.119 120.096 119.070 -0.155 0.000 2.679 4 H HA -0.019 4.537 4.556 0.000 0.000 0.369 4 H C 0.614 175.803 175.328 -0.232 0.000 1.178 4 H CA 0.217 56.194 56.048 -0.117 0.000 1.419 4 H CB 1.271 30.887 29.762 -0.244 0.000 1.458 4 H HN 0.698 nan 8.280 nan 0.000 0.605 5 E N 2.118 122.356 120.200 0.063 0.000 2.070 5 E HA -0.267 4.083 4.350 0.000 0.000 0.197 5 E C 1.690 178.276 176.600 -0.024 0.000 1.004 5 E CA 1.715 58.118 56.400 0.005 0.000 0.805 5 E CB -0.201 29.541 29.700 0.071 0.000 0.744 5 E HN 0.726 nan 8.360 nan 0.000 0.451 6 Y N 0.489 120.799 120.300 0.018 0.000 2.224 6 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 6 Y C 2.069 177.948 175.900 -0.034 0.000 1.146 6 Y CA 1.452 59.546 58.100 -0.010 0.000 1.182 6 Y CB -0.740 37.719 38.460 -0.002 0.000 0.983 6 Y HN 0.021 nan 8.280 nan 0.000 0.524 7 Q N 0.919 120.303 119.800 -0.694 0.000 2.124 7 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 7 Q C 2.626 178.422 176.000 -0.339 0.000 0.977 7 Q CA 1.447 56.951 55.803 -0.498 0.000 0.850 7 Q CB -0.352 28.058 28.738 -0.546 0.000 0.901 7 Q HN 0.695 nan 8.270 nan 0.000 0.429 8 A N 1.682 124.257 122.820 -0.408 0.000 1.873 8 A HA -0.184 4.136 4.320 0.000 0.000 0.215 8 A C 1.951 179.000 177.584 -0.892 0.000 1.186 8 A CA 1.335 52.968 52.037 -0.673 0.000 0.616 8 A CB -0.269 18.339 19.000 -0.653 0.000 0.823 8 A HN 0.161 nan 8.150 nan 0.000 0.442 9 K N -0.529 119.606 120.400 -0.441 0.000 2.097 9 K HA -0.187 4.133 4.320 0.000 0.000 0.206 9 K C 2.333 178.906 176.600 -0.044 0.000 1.049 9 K CA 1.531 57.738 56.287 -0.133 0.000 0.933 9 K CB -0.197 32.331 32.500 0.047 0.000 0.717 9 K HN 0.594 nan 8.250 nan 0.000 0.442 10 Q N 0.808 120.573 119.800 -0.059 0.000 2.030 10 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 10 Q C 2.255 178.268 176.000 0.021 0.000 0.986 10 Q CA 1.351 57.163 55.803 0.015 0.000 0.843 10 Q CB -0.137 28.618 28.738 0.028 0.000 0.904 10 Q HN 0.320 nan 8.270 nan 0.000 0.420 11 L N -0.206 120.978 121.223 -0.065 0.000 2.012 11 L HA -0.234 4.106 4.340 0.000 0.000 0.210 11 L C 2.340 179.358 176.870 0.248 0.000 1.073 11 L CA 1.135 56.002 54.840 0.044 0.000 0.748 11 L CB -0.405 41.587 42.059 -0.111 0.000 0.891 11 L HN 0.253 nan 8.230 nan 0.000 0.431 12 F N 0.036 120.028 119.950 0.071 0.000 2.091 12 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 12 F C 2.654 178.515 175.800 0.101 0.000 1.103 12 F CA 1.023 59.059 58.000 0.061 0.000 1.228 12 F CB -1.565 37.440 39.000 0.008 0.000 0.984 12 F HN 0.098 nan 8.300 nan 0.000 0.477 13 A N 0.019 123.004 122.820 0.274 0.000 1.859 13 A HA -0.284 4.036 4.320 0.000 0.000 0.217 13 A C 2.366 180.030 177.584 0.134 0.000 1.198 13 A CA 2.155 54.288 52.037 0.160 0.000 0.629 13 A CB -1.089 17.976 19.000 0.108 0.000 0.830 13 A HN 0.300 nan 8.150 nan 0.000 0.446 14 R N -2.228 118.347 120.500 0.126 0.000 2.204 14 R HA -0.206 4.134 4.340 0.000 0.000 0.253 14 R C 0.735 176.992 176.300 -0.071 0.000 1.172 14 R CA 1.862 57.977 56.100 0.025 0.000 0.994 14 R CB -0.320 29.997 30.300 0.028 0.000 0.874 14 R HN 0.687 nan 8.270 nan 0.000 0.462 15 Y N -0.997 119.332 120.300 0.049 0.000 2.571 15 Y HA 0.264 4.814 4.550 0.000 0.000 0.275 15 Y C 1.023 176.928 175.900 0.008 0.000 1.179 15 Y CA 0.225 58.342 58.100 0.028 0.000 1.242 15 Y CB 1.021 39.506 38.460 0.042 0.000 1.126 15 Y HN 0.194 nan 8.280 nan 0.000 0.524 16 G N 1.314 110.179 108.800 0.109 0.000 2.272 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 16 G C -0.465 174.462 174.900 0.044 0.000 1.067 16 G CA -0.010 45.125 45.100 0.058 0.000 0.902 16 G HN 0.307 nan 8.290 nan 0.000 0.500 17 L N 0.869 122.130 121.223 0.063 0.000 2.333 17 L HA 0.448 4.788 4.340 0.000 0.000 0.280 17 L C -1.693 175.182 176.870 0.009 0.000 1.004 17 L CA -2.343 52.489 54.840 -0.013 0.000 0.820 17 L CB 2.135 44.134 42.059 -0.100 0.000 1.247 17 L HN -0.011 nan 8.230 nan 0.000 0.416 18 P HA 0.159 nan 4.420 nan 0.000 0.263 18 P C -0.932 176.376 177.300 0.013 0.000 1.195 18 P CA 0.096 63.194 63.100 -0.003 0.000 0.762 18 P CB 1.286 32.974 31.700 -0.019 0.000 0.799 19 A N 4.871 127.717 122.820 0.043 0.000 2.572 19 A HA 0.727 5.047 4.320 0.000 0.000 0.295 19 A C -2.834 174.768 177.584 0.030 0.000 1.072 19 A CA -1.745 50.330 52.037 0.063 0.000 0.691 19 A CB 0.628 19.706 19.000 0.129 0.000 1.291 19 A HN 0.284 nan 8.150 nan 0.000 0.404 20 P HA 0.256 nan 4.420 nan 0.000 0.268 20 P C -0.457 176.821 177.300 -0.036 0.000 1.208 20 P CA -0.183 62.915 63.100 -0.003 0.000 0.777 20 P CB 0.424 32.125 31.700 0.001 0.000 0.875 21 V N 2.252 122.133 119.914 -0.055 0.000 2.508 21 V HA 0.581 4.701 4.120 0.000 0.000 0.281 21 V C 0.985 176.936 176.094 -0.239 0.000 1.041 21 V CA 1.059 63.281 62.300 -0.131 0.000 1.016 21 V CB 0.218 31.994 31.823 -0.079 0.000 0.984 21 V HN 0.929 nan 8.190 nan 0.000 0.478 22 G N 4.002 112.512 108.800 -0.483 0.000 2.488 22 G HA2 0.639 4.599 3.960 0.000 0.000 0.301 22 G HA3 0.639 4.599 3.960 0.000 0.000 0.301 22 G C -2.260 172.053 174.900 -0.978 0.000 1.339 22 G CA -0.512 44.226 45.100 -0.603 0.000 0.803 22 G HN 0.373 nan 8.290 nan 0.000 0.482 23 Y N -0.931 119.355 120.300 -0.024 0.000 2.544 23 Y HA 0.707 5.257 4.550 0.000 0.000 0.342 23 Y C 0.314 176.138 175.900 -0.126 0.000 1.062 23 Y CA -0.839 57.222 58.100 -0.065 0.000 1.023 23 Y CB 2.273 40.692 38.460 -0.069 0.000 1.308 23 Y HN 0.873 nan 8.280 nan 0.000 0.457 24 A N 1.473 124.248 122.820 -0.075 0.000 2.276 24 A HA 0.673 4.993 4.320 0.000 0.000 0.300 24 A C -0.827 176.632 177.584 -0.208 0.000 1.235 24 A CA -0.386 51.460 52.037 -0.318 0.000 0.867 24 A CB -0.339 18.094 19.000 -0.945 0.000 1.137 24 A HN 0.795 nan 8.150 nan 0.000 0.527 25 C N 1.616 120.831 119.300 -0.142 0.000 2.411 25 C HA 0.674 5.134 4.460 0.000 0.000 0.330 25 C C 1.662 176.600 174.990 -0.086 0.000 1.224 25 C CA 0.160 59.123 59.018 -0.090 0.000 1.770 25 C CB 1.296 29.012 27.740 -0.040 0.000 2.297 25 C HN 0.923 nan 8.230 nan 0.000 0.507 26 T N -2.431 112.081 114.554 -0.070 0.000 3.044 26 T HA 0.266 4.616 4.350 0.000 0.000 0.260 26 T C 0.294 174.977 174.700 -0.028 0.000 1.019 26 T CA 0.253 62.322 62.100 -0.052 0.000 0.921 26 T CB -0.177 68.659 68.868 -0.052 0.000 1.053 26 T HN 0.909 nan 8.240 nan 0.000 0.533 27 T N -1.995 112.545 114.554 -0.023 0.000 2.889 27 T HA 0.506 4.856 4.350 0.000 0.000 0.315 27 T C -2.805 171.891 174.700 -0.007 0.000 1.291 27 T CA -1.384 60.708 62.100 -0.014 0.000 1.028 27 T CB 1.841 70.696 68.868 -0.021 0.000 1.235 27 T HN -0.351 nan 8.240 nan 0.000 0.491 28 P HA -0.049 nan 4.420 nan 0.000 0.217 28 P C 1.581 178.873 177.300 -0.013 0.000 1.148 28 P CA 0.804 63.909 63.100 0.009 0.000 0.828 28 P CB 0.148 31.854 31.700 0.009 0.000 0.783 29 R N 0.061 120.547 120.500 -0.023 0.000 2.066 29 R HA -0.147 4.194 4.340 0.000 0.000 0.232 29 R C 2.125 178.394 176.300 -0.051 0.000 1.131 29 R CA 1.553 57.631 56.100 -0.037 0.000 0.955 29 R CB -0.380 29.898 30.300 -0.035 0.000 0.851 29 R HN 0.184 nan 8.270 nan 0.000 0.432 30 E N -0.191 119.979 120.200 -0.050 0.000 2.058 30 E HA -0.224 4.126 4.350 0.000 0.000 0.194 30 E C 1.923 178.483 176.600 -0.066 0.000 0.997 30 E CA 1.329 57.690 56.400 -0.065 0.000 0.801 30 E CB -0.134 29.530 29.700 -0.061 0.000 0.746 30 E HN 0.436 nan 8.360 nan 0.000 0.450 31 A N 2.043 124.837 122.820 -0.043 0.000 1.849 31 A HA -0.316 4.004 4.320 0.000 0.000 0.217 31 A C 2.128 179.655 177.584 -0.095 0.000 1.202 31 A CA 2.203 54.217 52.037 -0.039 0.000 0.629 31 A CB -0.903 18.105 19.000 0.012 0.000 0.834 31 A HN 0.473 nan 8.150 nan 0.000 0.447 32 E N -0.211 119.931 120.200 -0.096 0.000 2.110 32 E HA -0.248 4.102 4.350 0.000 0.000 0.193 32 E C 1.665 178.156 176.600 -0.182 0.000 0.988 32 E CA 1.475 57.782 56.400 -0.154 0.000 0.804 32 E CB -0.435 29.205 29.700 -0.101 0.000 0.745 32 E HN 0.739 nan 8.360 nan 0.000 0.458 33 E N 0.439 120.561 120.200 -0.131 0.000 2.338 33 E HA -0.074 4.276 4.350 0.000 0.000 0.197 33 E C 1.930 178.444 176.600 -0.143 0.000 1.007 33 E CA 0.698 57.023 56.400 -0.126 0.000 0.849 33 E CB -0.004 29.635 29.700 -0.101 0.000 0.774 33 E HN 0.469 nan 8.360 nan 0.000 0.506 34 A N 1.053 123.788 122.820 -0.142 0.000 2.014 34 A HA 0.005 4.325 4.320 0.000 0.000 0.218 34 A C 2.321 179.836 177.584 -0.115 0.000 1.163 34 A CA 1.145 53.136 52.037 -0.077 0.000 0.652 34 A CB -0.335 18.689 19.000 0.041 0.000 0.808 34 A HN 0.292 nan 8.150 nan 0.000 0.449 35 A N -0.073 122.527 122.820 -0.366 0.000 1.892 35 A HA -0.152 4.168 4.320 0.000 0.000 0.218 35 A C 2.449 179.867 177.584 -0.277 0.000 1.188 35 A CA 2.313 53.879 52.037 -0.786 0.000 0.631 35 A CB -0.885 17.332 19.000 -1.304 0.000 0.822 35 A HN 0.461 nan 8.150 nan 0.000 0.447 36 S N -0.121 115.497 115.700 -0.137 0.000 2.368 36 S HA -0.119 4.351 4.470 0.000 0.000 0.224 36 S C 1.861 176.502 174.600 0.069 0.000 1.029 36 S CA 1.405 59.615 58.200 0.018 0.000 0.988 36 S CB -0.253 62.941 63.200 -0.011 0.000 0.838 36 S HN 0.673 nan 8.310 nan 0.000 0.462 37 K N 1.037 121.462 120.400 0.041 0.000 2.152 37 K HA -0.039 4.281 4.320 0.000 0.000 0.206 37 K C 1.844 178.579 176.600 0.224 0.000 1.048 37 K CA 1.079 57.419 56.287 0.089 0.000 0.933 37 K CB -0.402 32.079 32.500 -0.030 0.000 0.721 37 K HN 0.392 nan 8.250 nan 0.000 0.447 38 I N 0.150 120.874 120.570 0.257 0.000 2.277 38 I HA -0.097 4.073 4.170 0.000 0.000 0.243 38 I C 1.439 177.702 176.117 0.243 0.000 1.094 38 I CA 1.033 62.491 61.300 0.264 0.000 1.393 38 I CB -0.197 37.980 38.000 0.296 0.000 1.078 38 I HN 0.384 nan 8.210 nan 0.000 0.417 39 G N -0.145 108.839 108.800 0.307 0.000 2.260 39 G HA2 0.261 4.222 3.960 0.000 0.000 0.250 39 G HA3 0.261 4.222 3.960 0.000 0.000 0.250 39 G C -1.302 173.803 174.900 0.341 0.000 1.340 39 G CA -0.272 44.973 45.100 0.242 0.000 1.056 39 G HN 0.392 nan 8.290 nan 0.000 0.471 40 A N -0.053 122.850 122.820 0.139 0.000 2.327 40 A HA 0.796 5.116 4.320 0.000 0.000 0.283 40 A C 1.218 178.553 177.584 -0.416 0.000 1.127 40 A CA 1.060 53.096 52.037 -0.002 0.000 0.810 40 A CB 0.403 19.374 19.000 -0.047 0.000 1.066 40 A HN 2.290 nan 8.150 nan 0.000 0.492 41 G N 1.272 109.429 108.800 -1.072 0.000 2.590 41 G HA2 0.424 4.384 3.960 0.000 0.000 0.276 41 G HA3 0.424 4.384 3.960 0.000 0.000 0.276 41 G C -1.819 172.616 174.900 -0.776 0.000 1.337 41 G CA -0.528 43.504 45.100 -1.780 0.000 1.030 41 G HN 0.691 nan 8.290 nan 0.000 0.534 42 P HA 0.214 nan 4.420 nan 0.000 0.274 42 P C -0.634 176.272 177.300 -0.657 0.000 1.256 42 P CA -0.150 62.556 63.100 -0.657 0.000 0.795 42 P CB 0.970 32.506 31.700 -0.273 0.000 1.038 43 W N -1.212 120.069 121.300 -0.031 0.000 2.820 43 W HA 0.449 5.109 4.660 -0.000 0.000 0.350 43 W C -1.102 175.372 176.519 -0.075 0.000 1.116 43 W CA -0.693 56.625 57.345 -0.044 0.000 1.146 43 W CB 1.817 31.255 29.460 -0.037 0.000 1.433 43 W HN -0.067 nan 8.180 nan 0.000 0.561 44 V N 2.686 122.691 119.914 0.153 0.000 2.378 44 V HA 0.255 4.375 4.120 0.000 0.000 0.288 44 V C -0.032 176.020 176.094 -0.069 0.000 1.016 44 V CA -0.920 61.386 62.300 0.009 0.000 0.840 44 V CB 1.059 32.880 31.823 -0.003 0.000 0.994 44 V HN 0.324 nan 8.190 nan 0.000 0.431 45 V N 2.816 122.585 119.914 -0.242 0.000 2.427 45 V HA 0.735 4.855 4.120 0.000 0.000 0.286 45 V C -0.426 175.443 176.094 -0.376 0.000 1.034 45 V CA -0.643 61.405 62.300 -0.419 0.000 0.893 45 V CB 1.233 32.475 31.823 -0.969 0.000 0.982 45 V HN 0.883 nan 8.190 nan 0.000 0.452 46 K N 4.204 124.534 120.400 -0.116 0.000 2.541 46 K HA 0.542 4.862 4.320 0.000 0.000 0.250 46 K C -1.144 175.495 176.600 0.064 0.000 0.950 46 K CA -0.445 55.838 56.287 -0.006 0.000 0.805 46 K CB 1.961 34.456 32.500 -0.009 0.000 1.166 46 K HN 0.796 nan 8.250 nan 0.000 0.430 47 C N 2.556 121.877 119.300 0.033 0.000 2.662 47 C HA 0.079 4.539 4.460 0.000 0.000 0.420 47 C C 0.358 175.311 174.990 -0.061 0.000 1.314 47 C CA -0.433 58.532 59.018 -0.088 0.000 1.963 47 C CB -0.191 27.319 27.740 -0.384 0.000 2.686 47 C HN 0.574 nan 8.230 nan 0.000 0.609 48 Q N 2.418 122.180 119.800 -0.063 0.000 2.398 48 Q HA 0.553 4.893 4.340 0.000 0.000 0.251 48 Q C -0.352 175.635 176.000 -0.023 0.000 0.999 48 Q CA -0.009 55.769 55.803 -0.040 0.000 0.874 48 Q CB 1.260 29.918 28.738 -0.134 0.000 1.215 48 Q HN 0.735 nan 8.270 nan 0.000 0.470 49 V N -1.100 118.893 119.914 0.133 0.000 3.049 49 V HA 0.383 4.503 4.120 0.000 0.000 0.309 49 V C 0.652 176.865 176.094 0.199 0.000 1.148 49 V CA -0.819 61.563 62.300 0.136 0.000 0.990 49 V CB 1.766 33.588 31.823 -0.001 0.000 1.039 49 V HN 0.814 nan 8.190 nan 0.000 0.430 50 H N 1.672 120.760 119.070 0.030 0.000 2.423 50 H HA 0.256 4.812 4.556 0.000 0.000 0.297 50 H C 1.526 176.819 175.328 -0.059 0.000 1.075 50 H CA 0.935 56.940 56.048 -0.072 0.000 1.342 50 H CB 0.377 30.059 29.762 -0.134 0.000 1.395 50 H HN 0.940 nan 8.280 nan 0.000 0.530 51 A N 0.903 123.762 122.820 0.065 0.000 2.327 51 A HA 0.451 4.771 4.320 0.000 0.000 0.255 51 A C 0.982 178.526 177.584 -0.068 0.000 1.099 51 A CA 0.209 52.234 52.037 -0.019 0.000 0.801 51 A CB 0.140 19.109 19.000 -0.051 0.000 1.062 51 A HN 0.371 nan 8.150 nan 0.000 0.496 52 G N -2.111 106.605 108.800 -0.140 0.000 2.795 52 G HA2 0.550 4.510 3.960 0.000 0.000 0.267 52 G HA3 0.550 4.510 3.960 0.000 0.000 0.267 52 G C 0.885 175.548 174.900 -0.395 0.000 1.362 52 G CA -0.174 44.818 45.100 -0.180 0.000 1.048 52 G HN 2.215 nan 8.290 nan 0.000 0.547 53 G N -1.095 107.485 108.800 -0.367 0.000 2.153 53 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 53 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 53 G C 1.269 176.037 174.900 -0.221 0.000 0.994 53 G CA 0.914 45.743 45.100 -0.451 0.000 0.698 53 G HN 0.704 nan 8.290 nan 0.000 0.521 54 R N -0.009 120.399 120.500 -0.154 0.000 2.120 54 R HA 0.007 4.347 4.340 0.000 0.000 0.234 54 R C 2.945 179.212 176.300 -0.055 0.000 1.123 54 R CA 1.445 57.474 56.100 -0.118 0.000 0.975 54 R CB -0.397 29.838 30.300 -0.107 0.000 0.866 54 R HN 0.442 nan 8.270 nan 0.000 0.446 55 G N 1.717 110.508 108.800 -0.015 0.000 2.453 55 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 55 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 55 G C 1.141 176.075 174.900 0.058 0.000 1.201 55 G CA 0.667 45.786 45.100 0.031 0.000 0.784 55 G HN 0.228 nan 8.290 nan 0.000 0.545 56 K N 0.723 121.166 120.400 0.073 0.000 2.074 56 K HA -0.079 4.241 4.320 0.000 0.000 0.209 56 K C 2.709 179.366 176.600 0.095 0.000 1.048 56 K CA 1.178 57.526 56.287 0.102 0.000 0.926 56 K CB -0.268 32.328 32.500 0.160 0.000 0.713 56 K HN 0.287 nan 8.250 nan 0.000 0.444 57 A N 0.408 123.267 122.820 0.064 0.000 2.209 57 A HA 0.106 4.426 4.320 0.000 0.000 0.212 57 A C 1.404 179.072 177.584 0.140 0.000 1.158 57 A CA 0.974 53.059 52.037 0.080 0.000 0.742 57 A CB -0.484 18.525 19.000 0.015 0.000 0.790 57 A HN 0.468 nan 8.150 nan 0.000 0.472 58 G N -2.217 106.664 108.800 0.135 0.000 2.147 58 G HA2 -0.129 3.831 3.960 0.000 0.000 0.244 58 G HA3 -0.129 3.831 3.960 0.000 0.000 0.244 58 G C 0.933 175.987 174.900 0.257 0.000 1.005 58 G CA 0.415 45.653 45.100 0.230 0.000 0.713 58 G HN 1.316 nan 8.290 nan 0.000 0.515 59 G N -1.333 107.463 108.800 -0.006 0.000 3.042 59 G HA2 0.457 4.417 3.960 0.000 0.000 0.212 59 G HA3 0.457 4.417 3.960 0.000 0.000 0.212 59 G C 0.285 175.209 174.900 0.040 0.000 1.166 59 G CA 0.836 45.767 45.100 -0.282 0.000 0.767 59 G HN 1.048 nan 8.290 nan 0.000 0.546 60 V N 0.626 120.607 119.914 0.111 0.000 2.686 60 V HA 0.597 4.717 4.120 0.000 0.000 0.306 60 V C -0.930 175.195 176.094 0.052 0.000 1.065 60 V CA -0.930 61.398 62.300 0.046 0.000 0.894 60 V CB 2.245 34.073 31.823 0.009 0.000 1.004 60 V HN 0.021 nan 8.190 nan 0.000 0.424 61 K N 2.690 123.037 120.400 -0.089 0.000 2.536 61 K HA 0.689 5.009 4.320 0.000 0.000 0.269 61 K C -1.639 174.901 176.600 -0.100 0.000 0.965 61 K CA -0.737 55.517 56.287 -0.055 0.000 0.860 61 K CB 2.857 35.352 32.500 -0.009 0.000 1.423 61 K HN 0.335 nan 8.250 nan 0.000 0.438 62 V N 1.993 121.890 119.914 -0.029 0.000 2.384 62 V HA 0.385 4.505 4.120 0.000 0.000 0.287 62 V C 0.071 176.173 176.094 0.013 0.000 1.020 62 V CA -0.800 61.491 62.300 -0.015 0.000 0.850 62 V CB 1.425 33.240 31.823 -0.012 0.000 0.987 62 V HN 0.596 nan 8.190 nan 0.000 0.436 63 V N 2.525 122.472 119.914 0.054 0.000 3.166 63 V HA 0.786 4.906 4.120 0.000 0.000 0.317 63 V C -0.097 176.076 176.094 0.132 0.000 1.136 63 V CA -0.774 61.594 62.300 0.113 0.000 1.035 63 V CB 2.331 34.249 31.823 0.158 0.000 1.110 63 V HN 0.875 nan 8.190 nan 0.000 0.450 64 N N -0.293 118.500 118.700 0.155 0.000 2.547 64 N HA 0.406 5.146 4.740 0.000 0.000 0.285 64 N C -0.559 175.113 175.510 0.269 0.000 1.600 64 N CA 0.304 53.389 53.050 0.057 0.000 0.872 64 N CB 0.473 38.936 38.487 -0.040 0.000 1.412 64 N HN 1.251 nan 8.380 nan 0.000 0.489 65 S N -1.386 114.641 115.700 0.545 0.000 2.578 65 S HA 0.305 4.775 4.470 0.000 0.000 0.285 65 S C 0.064 174.802 174.600 0.231 0.000 1.126 65 S CA -0.921 57.531 58.200 0.420 0.000 0.878 65 S CB 1.301 64.622 63.200 0.201 0.000 1.091 65 S HN 0.064 nan 8.310 nan 0.000 0.450 66 K N 1.058 121.492 120.400 0.057 0.000 2.211 66 K HA -0.150 4.170 4.320 0.000 0.000 0.204 66 K C 1.274 177.862 176.600 -0.019 0.000 1.047 66 K CA 1.953 58.175 56.287 -0.109 0.000 0.935 66 K CB -0.211 32.221 32.500 -0.113 0.000 0.728 66 K HN 0.613 nan 8.250 nan 0.000 0.452 67 E N 1.085 121.308 120.200 0.037 0.000 2.077 67 E HA -0.170 4.180 4.350 0.000 0.000 0.193 67 E C 1.584 178.223 176.600 0.064 0.000 0.989 67 E CA 1.384 57.810 56.400 0.044 0.000 0.800 67 E CB -0.171 29.560 29.700 0.052 0.000 0.746 67 E HN 0.272 nan 8.360 nan 0.000 0.452 68 D N 0.164 120.620 120.400 0.093 0.000 2.097 68 D HA -0.096 4.544 4.640 0.000 0.000 0.197 68 D C 2.134 178.518 176.300 0.140 0.000 0.984 68 D CA 0.729 54.802 54.000 0.122 0.000 0.826 68 D CB -0.293 40.589 40.800 0.138 0.000 0.973 68 D HN 0.183 nan 8.370 nan 0.000 0.460 69 I N 0.895 121.517 120.570 0.087 0.000 2.087 69 I HA -0.345 3.825 4.170 0.000 0.000 0.240 69 I C 2.680 178.868 176.117 0.118 0.000 1.054 69 I CA 1.285 62.621 61.300 0.060 0.000 1.311 69 I CB -0.306 37.645 38.000 -0.083 0.000 1.024 69 I HN -0.056 nan 8.210 nan 0.000 0.402 70 R N 1.356 121.889 120.500 0.054 0.000 2.113 70 R HA -0.237 4.103 4.340 0.000 0.000 0.244 70 R C 2.265 178.615 176.300 0.083 0.000 1.142 70 R CA 2.142 58.273 56.100 0.051 0.000 0.953 70 R CB -0.637 29.673 30.300 0.017 0.000 0.860 70 R HN 0.415 nan 8.270 nan 0.000 0.438 71 A N -0.052 122.826 122.820 0.095 0.000 1.865 71 A HA -0.198 4.122 4.320 0.000 0.000 0.217 71 A C 2.197 179.851 177.584 0.117 0.000 1.191 71 A CA 1.627 53.714 52.037 0.083 0.000 0.623 71 A CB -1.075 17.977 19.000 0.087 0.000 0.826 71 A HN 0.549 nan 8.150 nan 0.000 0.444 72 F N 0.940 120.925 119.950 0.058 0.000 2.065 72 F HA -0.170 4.357 4.527 0.000 0.000 0.298 72 F C 2.571 178.478 175.800 0.177 0.000 1.112 72 F CA 1.628 59.710 58.000 0.136 0.000 1.212 72 F CB -0.488 38.618 39.000 0.177 0.000 0.975 72 F HN 0.263 nan 8.300 nan 0.000 0.476 73 A N -0.208 122.823 122.820 0.351 0.000 1.883 73 A HA -0.271 4.049 4.320 0.000 0.000 0.217 73 A C 2.086 179.706 177.584 0.061 0.000 1.186 73 A CA 1.922 54.087 52.037 0.214 0.000 0.624 73 A CB -1.140 17.960 19.000 0.167 0.000 0.822 73 A HN 0.529 nan 8.150 nan 0.000 0.444 74 E N -0.122 120.095 120.200 0.027 0.000 2.130 74 E HA -0.255 4.095 4.350 0.000 0.000 0.196 74 E C 1.882 178.423 176.600 -0.098 0.000 0.998 74 E CA 1.648 58.033 56.400 -0.026 0.000 0.806 74 E CB -0.208 29.479 29.700 -0.023 0.000 0.738 74 E HN 0.700 nan 8.360 nan 0.000 0.459 75 N N -1.090 117.495 118.700 -0.191 0.000 2.300 75 N HA -0.100 4.640 4.740 0.000 0.000 0.179 75 N C 1.102 176.309 175.510 -0.505 0.000 1.016 75 N CA 1.307 54.116 53.050 -0.400 0.000 0.876 75 N CB -0.079 38.060 38.487 -0.580 0.000 0.979 75 N HN 0.253 nan 8.380 nan 0.000 0.432 76 W N 0.186 121.318 121.300 -0.279 0.000 2.699 76 W HA 0.391 5.051 4.660 0.000 0.000 0.267 76 W C 0.077 176.510 176.519 -0.144 0.000 1.182 76 W CA -0.673 56.522 57.345 -0.251 0.000 1.453 76 W CB -0.096 29.128 29.460 -0.394 0.000 1.054 76 W HN -0.175 nan 8.180 nan 0.000 0.595 77 L N 2.073 123.370 121.223 0.124 0.000 2.700 77 L HA 0.050 4.390 4.340 0.000 0.000 0.272 77 L C 1.350 178.244 176.870 0.040 0.000 1.176 77 L CA 1.452 56.331 54.840 0.066 0.000 0.961 77 L CB -0.679 41.402 42.059 0.037 0.000 1.249 77 L HN 0.550 nan 8.230 nan 0.000 0.487 78 G N 2.468 111.294 108.800 0.044 0.000 2.313 78 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 78 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 78 G C 0.448 175.373 174.900 0.042 0.000 1.023 78 G CA -0.095 45.022 45.100 0.028 0.000 0.626 78 G HN 0.512 nan 8.290 nan 0.000 0.503 79 K N 0.486 120.929 120.400 0.071 0.000 2.140 79 K HA 0.683 5.003 4.320 0.000 0.000 0.237 79 K C 0.368 177.054 176.600 0.144 0.000 1.045 79 K CA -0.328 56.016 56.287 0.095 0.000 0.896 79 K CB 0.293 32.845 32.500 0.087 0.000 1.122 79 K HN 0.263 nan 8.250 nan 0.000 0.503 80 R N 1.443 122.039 120.500 0.159 0.000 2.451 80 R HA 0.272 4.612 4.340 0.000 0.000 0.307 80 R C -1.267 175.141 176.300 0.180 0.000 0.965 80 R CA -0.945 55.232 56.100 0.128 0.000 0.865 80 R CB 1.097 31.443 30.300 0.077 0.000 1.174 80 R HN 0.288 nan 8.270 nan 0.000 0.455 81 L N 3.745 125.024 121.223 0.094 0.000 2.367 81 L HA 0.268 4.608 4.340 0.000 0.000 0.275 81 L C -0.783 176.095 176.870 0.013 0.000 1.129 81 L CA -0.017 54.829 54.840 0.010 0.000 0.839 81 L CB 1.382 43.262 42.059 -0.298 0.000 1.133 81 L HN 0.356 nan 8.230 nan 0.000 0.453 82 V N 5.075 125.020 119.914 0.052 0.000 2.350 82 V HA 0.551 4.671 4.120 0.000 0.000 0.285 82 V C 0.358 176.459 176.094 0.011 0.000 1.014 82 V CA -0.125 62.195 62.300 0.033 0.000 0.831 82 V CB 1.158 33.018 31.823 0.062 0.000 1.000 82 V HN 0.981 nan 8.190 nan 0.000 0.433 83 T N 1.011 115.541 114.554 -0.040 0.000 2.870 83 T HA 0.434 4.784 4.350 0.000 0.000 0.277 83 T C 0.868 175.539 174.700 -0.048 0.000 1.000 83 T CA -0.300 61.744 62.100 -0.093 0.000 0.982 83 T CB 1.151 69.870 68.868 -0.249 0.000 1.249 83 T HN 0.586 nan 8.240 nan 0.000 0.589 84 Y N -0.730 119.584 120.300 0.023 0.000 2.616 84 Y HA 0.289 4.839 4.550 0.000 0.000 0.296 84 Y C 1.962 177.872 175.900 0.016 0.000 1.154 84 Y CA 0.358 58.470 58.100 0.020 0.000 1.325 84 Y CB -0.760 37.711 38.460 0.018 0.000 1.007 84 Y HN 0.587 nan 8.280 nan 0.000 0.542 85 Q N 0.780 120.501 119.800 -0.133 0.000 2.319 85 Q HA 0.134 4.474 4.340 0.000 0.000 0.209 85 Q C 0.254 176.245 176.000 -0.016 0.000 0.884 85 Q CA 0.429 56.216 55.803 -0.027 0.000 0.938 85 Q CB 0.589 29.238 28.738 -0.148 0.000 1.098 85 Q HN 0.564 nan 8.270 nan 0.000 0.517 86 T N -1.484 113.055 114.554 -0.025 0.000 2.943 86 T HA 0.307 4.657 4.350 0.000 0.000 0.284 86 T C -0.119 174.594 174.700 0.022 0.000 1.015 86 T CA -1.009 61.089 62.100 -0.004 0.000 1.042 86 T CB 1.545 70.405 68.868 -0.013 0.000 1.055 86 T HN 0.114 nan 8.240 nan 0.000 0.500 87 D N 0.701 121.116 120.400 0.024 0.000 2.361 87 D HA 0.353 4.993 4.640 0.000 0.000 0.239 87 D C 1.469 177.790 176.300 0.035 0.000 1.200 87 D CA -0.280 53.739 54.000 0.030 0.000 0.915 87 D CB 0.401 41.218 40.800 0.028 0.000 1.170 87 D HN 0.662 nan 8.370 nan 0.000 0.444 88 A N 1.129 123.972 122.820 0.039 0.000 2.285 88 A HA -0.230 4.090 4.320 0.000 0.000 0.214 88 A C 1.760 179.369 177.584 0.041 0.000 1.188 88 A CA 1.535 53.596 52.037 0.041 0.000 0.707 88 A CB -1.065 17.959 19.000 0.039 0.000 0.771 88 A HN 0.679 nan 8.150 nan 0.000 0.488 89 N N -1.060 117.663 118.700 0.039 0.000 2.236 89 N HA 0.301 5.041 4.740 0.000 0.000 0.196 89 N C 0.850 176.384 175.510 0.040 0.000 1.114 89 N CA 1.169 54.243 53.050 0.039 0.000 0.859 89 N CB 0.090 38.600 38.487 0.039 0.000 0.982 89 N HN 0.613 nan 8.380 nan 0.000 0.493 90 G N 0.267 109.089 108.800 0.036 0.000 2.801 90 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 90 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 90 G C -0.990 173.923 174.900 0.022 0.000 1.385 90 G CA -0.315 44.803 45.100 0.029 0.000 0.894 90 G HN 0.432 nan 8.290 nan 0.000 0.562 91 Q N 0.520 120.327 119.800 0.012 0.000 2.372 91 Q HA 0.493 4.833 4.340 0.000 0.000 0.273 91 Q C -2.381 173.623 176.000 0.006 0.000 1.078 91 Q CA -1.843 53.962 55.803 0.003 0.000 0.806 91 Q CB 3.137 31.866 28.738 -0.015 0.000 1.332 91 Q HN 0.587 nan 8.270 nan 0.000 0.435 92 P HA -0.038 nan 4.420 nan 0.000 0.266 92 P C -0.646 176.654 177.300 0.001 0.000 1.195 92 P CA 0.075 63.185 63.100 0.018 0.000 0.768 92 P CB 0.697 32.407 31.700 0.016 0.000 0.838 93 V N 4.564 124.486 119.914 0.013 0.000 2.311 93 V HA 0.205 4.325 4.120 0.000 0.000 0.275 93 V C 1.137 177.225 176.094 -0.009 0.000 1.022 93 V CA -0.016 62.274 62.300 -0.017 0.000 0.830 93 V CB 0.048 31.872 31.823 0.001 0.000 1.012 93 V HN 0.541 nan 8.190 nan 0.000 0.452 94 N N 3.245 121.918 118.700 -0.045 0.000 2.184 94 N HA 0.208 4.948 4.740 0.000 0.000 0.206 94 N C -0.179 175.293 175.510 -0.064 0.000 1.151 94 N CA -0.170 52.858 53.050 -0.036 0.000 0.878 94 N CB 0.762 39.236 38.487 -0.023 0.000 1.014 94 N HN 0.615 nan 8.380 nan 0.000 0.512 95 Q N 0.495 120.236 119.800 -0.098 0.000 2.340 95 Q HA 0.447 4.787 4.340 0.000 0.000 0.276 95 Q C -1.560 174.397 176.000 -0.073 0.000 1.048 95 Q CA -0.450 55.280 55.803 -0.123 0.000 0.832 95 Q CB 2.640 31.236 28.738 -0.236 0.000 1.373 95 Q HN 0.002 nan 8.270 nan 0.000 0.409 96 I N 2.546 123.096 120.570 -0.034 0.000 2.389 96 I HA 0.296 4.466 4.170 0.000 0.000 0.288 96 I C -0.950 175.163 176.117 -0.006 0.000 0.999 96 I CA -0.790 60.542 61.300 0.053 0.000 1.129 96 I CB 1.274 39.379 38.000 0.176 0.000 1.288 96 I HN 0.573 nan 8.210 nan 0.000 0.444 97 L N 8.813 130.035 121.223 -0.001 0.000 2.290 97 L HA 0.455 4.795 4.340 0.000 0.000 0.284 97 L C -0.581 176.279 176.870 -0.016 0.000 1.078 97 L CA 0.077 54.906 54.840 -0.018 0.000 0.815 97 L CB 1.178 43.252 42.059 0.026 0.000 1.162 97 L HN 0.294 nan 8.230 nan 0.000 0.435 98 V N 6.087 125.989 119.914 -0.019 0.000 2.350 98 V HA 0.523 4.643 4.120 0.000 0.000 0.285 98 V C -0.199 175.881 176.094 -0.024 0.000 1.014 98 V CA -0.537 61.753 62.300 -0.017 0.000 0.831 98 V CB 0.922 32.733 31.823 -0.020 0.000 1.000 98 V HN 0.919 nan 8.190 nan 0.000 0.433 99 E N 3.840 124.042 120.200 0.004 0.000 2.423 99 E HA 0.891 5.241 4.350 0.000 0.000 0.269 99 E C -0.490 176.166 176.600 0.093 0.000 0.948 99 E CA -1.208 55.190 56.400 -0.003 0.000 0.802 99 E CB 2.084 31.763 29.700 -0.036 0.000 1.339 99 E HN 0.582 nan 8.360 nan 0.000 0.445 100 A N 0.601 123.462 122.820 0.069 0.000 2.371 100 A HA 0.555 4.875 4.320 0.000 0.000 0.257 100 A C 0.234 177.828 177.584 0.018 0.000 1.089 100 A CA 0.063 52.146 52.037 0.077 0.000 0.794 100 A CB 0.223 19.250 19.000 0.044 0.000 1.029 100 A HN 0.679 nan 8.150 nan 0.000 0.488 101 A N 1.750 124.554 122.820 -0.027 0.000 2.445 101 A HA 0.541 4.861 4.320 0.000 0.000 0.242 101 A C 0.529 178.093 177.584 -0.033 0.000 1.075 101 A CA 0.253 52.265 52.037 -0.041 0.000 0.777 101 A CB -0.176 18.772 19.000 -0.088 0.000 1.013 101 A HN 0.853 nan 8.150 nan 0.000 0.493 102 T N 1.803 116.345 114.554 -0.021 0.000 2.797 102 T HA 0.318 4.668 4.350 0.000 0.000 0.279 102 T C -0.752 173.939 174.700 -0.015 0.000 0.991 102 T CA -0.435 61.657 62.100 -0.014 0.000 0.979 102 T CB 1.067 69.934 68.868 -0.003 0.000 0.943 102 T HN 0.562 nan 8.240 nan 0.000 0.444 103 D N 3.259 123.650 120.400 -0.015 0.000 2.498 103 D HA 0.159 4.799 4.640 0.000 0.000 0.229 103 D C 0.407 176.705 176.300 -0.004 0.000 1.188 103 D CA 0.042 54.035 54.000 -0.013 0.000 1.028 103 D CB 0.074 40.865 40.800 -0.014 0.000 1.087 103 D HN 0.493 nan 8.370 nan 0.000 0.510 104 I N 1.528 122.097 120.570 -0.001 0.000 2.587 104 I HA -0.031 4.139 4.170 0.000 0.000 0.284 104 I C 1.411 177.533 176.117 0.008 0.000 1.134 104 I CA -0.072 61.232 61.300 0.007 0.000 1.410 104 I CB 1.142 39.148 38.000 0.010 0.000 1.392 104 I HN 0.231 nan 8.210 nan 0.000 0.545 105 A N 6.727 129.554 122.820 0.011 0.000 1.944 105 A HA 0.183 4.503 4.320 0.000 0.000 0.207 105 A C 0.842 178.435 177.584 0.015 0.000 1.265 105 A CA 0.563 52.606 52.037 0.011 0.000 0.712 105 A CB 0.394 19.400 19.000 0.010 0.000 0.915 105 A HN 0.699 nan 8.150 nan 0.000 0.470 106 K N 0.187 120.599 120.400 0.020 0.000 2.527 106 K HA 0.431 4.751 4.320 0.000 0.000 0.260 106 K C -1.861 174.758 176.600 0.033 0.000 0.937 106 K CA -0.415 55.887 56.287 0.025 0.000 0.826 106 K CB 1.679 34.193 32.500 0.023 0.000 1.359 106 K HN 0.251 nan 8.250 nan 0.000 0.434 107 E N 3.748 123.971 120.200 0.039 0.000 2.145 107 E HA 0.351 4.701 4.350 0.000 0.000 0.270 107 E C -0.752 175.889 176.600 0.069 0.000 0.906 107 E CA -0.567 55.864 56.400 0.051 0.000 0.761 107 E CB 1.460 31.191 29.700 0.052 0.000 1.116 107 E HN 0.339 nan 8.360 nan 0.000 0.408 108 L N 2.104 123.378 121.223 0.084 0.000 2.298 108 L HA 0.563 4.903 4.340 0.000 0.000 0.268 108 L C -0.913 176.053 176.870 0.162 0.000 1.010 108 L CA -1.311 53.600 54.840 0.119 0.000 0.812 108 L CB 0.984 43.117 42.059 0.122 0.000 1.331 108 L HN 0.521 nan 8.230 nan 0.000 0.450 109 Y N 1.351 121.692 120.300 0.068 0.000 2.361 109 Y HA 0.657 5.207 4.550 0.000 0.000 0.337 109 Y C -1.470 174.494 175.900 0.106 0.000 0.965 109 Y CA -0.896 57.244 58.100 0.066 0.000 1.091 109 Y CB 1.657 40.139 38.460 0.036 0.000 1.182 109 Y HN 0.355 nan 8.280 nan 0.000 0.450 110 L N 5.848 126.804 121.223 -0.444 0.000 2.410 110 L HA 0.981 5.321 4.340 0.000 0.000 0.270 110 L C -0.737 175.845 176.870 -0.479 0.000 0.983 110 L CA -0.174 54.553 54.840 -0.189 0.000 0.822 110 L CB 2.007 44.041 42.059 -0.041 0.000 1.285 110 L HN 0.805 nan 8.230 nan 0.000 0.409 111 G N 2.732 111.428 108.800 -0.173 0.000 2.677 111 G HA2 0.874 4.834 3.960 0.000 0.000 0.291 111 G HA3 0.874 4.834 3.960 0.000 0.000 0.291 111 G C -2.192 172.530 174.900 -0.297 0.000 1.435 111 G CA -0.116 44.865 45.100 -0.198 0.000 0.826 111 G HN 0.973 nan 8.290 nan 0.000 0.491 112 A N -0.780 121.773 122.820 -0.445 0.000 2.549 112 A HA 1.009 5.329 4.320 0.000 0.000 0.297 112 A C -0.500 176.888 177.584 -0.327 0.000 1.061 112 A CA -0.096 51.484 52.037 -0.761 0.000 0.690 112 A CB 1.685 19.521 19.000 -1.940 0.000 1.287 112 A HN 2.338 nan 8.150 nan 0.000 0.402 113 V N -1.906 117.829 119.914 -0.299 0.000 3.230 113 V HA 0.787 4.907 4.120 0.000 0.000 0.302 113 V C -0.929 175.134 176.094 -0.052 0.000 1.421 113 V CA -0.899 61.390 62.300 -0.018 0.000 1.065 113 V CB 1.328 33.161 31.823 0.017 0.000 1.097 113 V HN 0.955 nan 8.190 nan 0.000 0.460 114 V N 2.138 122.112 119.914 0.100 0.000 2.334 114 V HA 0.319 4.439 4.120 0.000 0.000 0.267 114 V C 0.074 176.188 176.094 0.033 0.000 1.040 114 V CA 0.079 62.423 62.300 0.074 0.000 0.866 114 V CB 0.576 32.481 31.823 0.136 0.000 1.019 114 V HN 0.971 nan 8.190 nan 0.000 0.468 115 D N 5.050 125.456 120.400 0.010 0.000 2.363 115 D HA 0.056 4.696 4.640 0.000 0.000 0.263 115 D C 1.381 177.692 176.300 0.018 0.000 1.258 115 D CA 0.019 54.026 54.000 0.011 0.000 0.907 115 D CB 0.717 41.522 40.800 0.008 0.000 1.107 115 D HN 0.407 nan 8.370 nan 0.000 0.495 116 R N 2.301 122.811 120.500 0.016 0.000 2.120 116 R HA -0.127 4.213 4.340 0.000 0.000 0.234 116 R C 1.982 178.291 176.300 0.014 0.000 1.123 116 R CA 0.806 56.915 56.100 0.016 0.000 0.975 116 R CB -0.215 30.091 30.300 0.011 0.000 0.866 116 R HN 0.371 nan 8.270 nan 0.000 0.446 117 S N 0.628 116.335 115.700 0.012 0.000 2.357 117 S HA -0.096 4.374 4.470 0.000 0.000 0.221 117 S C 1.926 176.535 174.600 0.015 0.000 1.031 117 S CA 1.628 59.835 58.200 0.011 0.000 0.982 117 S CB -0.017 63.188 63.200 0.009 0.000 0.853 117 S HN 0.451 nan 8.310 nan 0.000 0.458 118 S N 0.400 116.111 115.700 0.017 0.000 2.558 118 S HA 0.278 4.748 4.470 0.000 0.000 0.217 118 S C 0.550 175.165 174.600 0.024 0.000 0.975 118 S CA -0.133 58.079 58.200 0.021 0.000 0.912 118 S CB -0.403 62.811 63.200 0.024 0.000 0.776 118 S HN 0.585 nan 8.310 nan 0.000 0.526 119 R N 0.961 121.476 120.500 0.024 0.000 3.333 119 R HA -0.109 4.231 4.340 0.000 0.000 0.256 119 R C -0.722 175.598 176.300 0.033 0.000 1.010 119 R CA 0.513 56.630 56.100 0.029 0.000 0.680 119 R CB -1.365 28.951 30.300 0.027 0.000 1.102 119 R HN 0.404 nan 8.270 nan 0.000 0.440 120 R N -0.800 119.718 120.500 0.030 0.000 2.764 120 R HA 0.426 4.766 4.340 0.000 0.000 0.270 120 R C -0.533 175.773 176.300 0.010 0.000 1.014 120 R CA -1.035 55.083 56.100 0.030 0.000 0.904 120 R CB 1.394 31.714 30.300 0.034 0.000 1.236 120 R HN -0.044 nan 8.270 nan 0.000 0.466 121 V N 1.945 121.851 119.914 -0.013 0.000 2.461 121 V HA 0.259 4.379 4.120 0.000 0.000 0.275 121 V C -0.021 176.026 176.094 -0.078 0.000 1.047 121 V CA -0.396 61.821 62.300 -0.138 0.000 0.955 121 V CB 1.415 33.076 31.823 -0.271 0.000 0.988 121 V HN 0.343 nan 8.190 nan 0.000 0.471 122 V N 6.102 125.946 119.914 -0.116 0.000 2.448 122 V HA 0.484 4.604 4.120 0.000 0.000 0.295 122 V C -0.511 175.558 176.094 -0.041 0.000 1.025 122 V CA -0.607 61.693 62.300 0.001 0.000 0.859 122 V CB 1.610 33.437 31.823 0.007 0.000 0.988 122 V HN 0.618 nan 8.190 nan 0.000 0.431 123 F N 4.423 124.368 119.950 -0.009 0.000 2.404 123 F HA 0.668 5.195 4.527 0.000 0.000 0.339 123 F C 0.334 176.185 175.800 0.085 0.000 1.105 123 F CA -0.371 57.660 58.000 0.053 0.000 1.087 123 F CB 1.685 40.801 39.000 0.192 0.000 1.143 123 F HN 0.282 nan 8.300 nan 0.000 0.491 124 M N 3.147 122.883 119.600 0.227 0.000 2.383 124 M HA 0.717 5.197 4.480 0.000 0.000 0.325 124 M C -0.843 175.658 176.300 0.336 0.000 1.092 124 M CA -0.503 54.939 55.300 0.236 0.000 0.961 124 M CB 2.153 34.868 32.600 0.192 0.000 1.672 124 M HN 0.631 nan 8.290 nan 0.000 0.438 125 A N 1.790 124.786 122.820 0.293 0.000 2.449 125 A HA 0.912 5.232 4.320 0.000 0.000 0.302 125 A C -1.070 176.645 177.584 0.219 0.000 1.048 125 A CA -0.599 51.631 52.037 0.322 0.000 0.708 125 A CB 2.016 21.199 19.000 0.306 0.000 1.274 125 A HN 0.687 nan 8.150 nan 0.000 0.410 126 S N -0.573 115.260 115.700 0.222 0.000 2.570 126 S HA 0.581 5.051 4.470 0.000 0.000 0.270 126 S C 0.638 175.297 174.600 0.099 0.000 1.149 126 S CA 0.361 58.612 58.200 0.085 0.000 0.837 126 S CB 1.295 64.481 63.200 -0.023 0.000 1.124 126 S HN 1.484 nan 8.310 nan 0.000 0.465 127 T N -0.067 114.509 114.554 0.036 0.000 3.129 127 T HA 0.246 4.596 4.350 0.000 0.000 0.251 127 T C 0.039 174.758 174.700 0.031 0.000 1.117 127 T CA 0.124 62.245 62.100 0.036 0.000 1.034 127 T CB -0.158 68.719 68.868 0.015 0.000 0.968 127 T HN 0.459 nan 8.240 nan 0.000 0.526 128 E N 2.489 122.700 120.200 0.018 0.000 2.325 128 E HA 0.353 4.703 4.350 0.000 0.000 0.295 128 E C 0.855 177.492 176.600 0.063 0.000 1.461 128 E CA -0.353 56.053 56.400 0.009 0.000 1.698 128 E CB -0.147 29.523 29.700 -0.050 0.000 1.496 128 E HN 0.612 nan 8.360 nan 0.000 0.474 129 G N -0.581 108.276 108.800 0.095 0.000 2.634 129 G HA2 0.328 4.288 3.960 0.000 0.000 0.255 129 G HA3 0.328 4.288 3.960 0.000 0.000 0.255 129 G C 1.009 175.968 174.900 0.098 0.000 1.205 129 G CA -0.040 45.138 45.100 0.131 0.000 0.884 129 G HN 0.410 nan 8.290 nan 0.000 0.549 130 G N -2.104 106.763 108.800 0.111 0.000 2.212 130 G HA2 -0.113 3.847 3.960 0.000 0.000 0.267 130 G HA3 -0.113 3.847 3.960 0.000 0.000 0.267 130 G C 0.163 175.110 174.900 0.078 0.000 1.002 130 G CA 0.707 45.859 45.100 0.087 0.000 0.729 130 G HN 1.276 nan 8.290 nan 0.000 0.517 131 V N -0.832 119.129 119.914 0.078 0.000 2.914 131 V HA 0.598 4.718 4.120 0.000 0.000 0.314 131 V C 0.253 176.367 176.094 0.034 0.000 1.084 131 V CA -1.122 61.204 62.300 0.042 0.000 0.963 131 V CB 2.023 33.850 31.823 0.006 0.000 1.025 131 V HN 0.305 nan 8.190 nan 0.000 0.432 132 E N 1.481 121.691 120.200 0.015 0.000 2.292 132 E HA 0.082 4.432 4.350 0.000 0.000 0.265 132 E C 0.583 177.138 176.600 -0.076 0.000 1.093 132 E CA 0.152 56.553 56.400 0.001 0.000 0.922 132 E CB 0.575 30.267 29.700 -0.013 0.000 1.001 132 E HN 0.512 nan 8.360 nan 0.000 0.444 133 I N 4.514 124.993 120.570 -0.151 0.000 2.361 133 I HA -0.220 3.950 4.170 0.000 0.000 0.251 133 I C 1.864 177.857 176.117 -0.206 0.000 1.133 133 I CA 1.366 62.470 61.300 -0.327 0.000 1.413 133 I CB -0.203 37.358 38.000 -0.732 0.000 1.073 133 I HN 0.794 nan 8.210 nan 0.000 0.424 134 E N 0.162 120.286 120.200 -0.126 0.000 2.097 134 E HA -0.332 4.018 4.350 0.000 0.000 0.196 134 E C 2.263 178.813 176.600 -0.083 0.000 1.000 134 E CA 1.630 57.978 56.400 -0.086 0.000 0.804 134 E CB -0.095 29.575 29.700 -0.051 0.000 0.740 134 E HN 0.450 nan 8.360 nan 0.000 0.454 135 K N 0.019 120.370 120.400 -0.081 0.000 2.007 135 K HA -0.110 4.210 4.320 0.000 0.000 0.206 135 K C 2.078 178.632 176.600 -0.076 0.000 1.047 135 K CA 1.278 57.523 56.287 -0.069 0.000 0.937 135 K CB 0.032 32.495 32.500 -0.061 0.000 0.718 135 K HN 0.023 nan 8.250 nan 0.000 0.438 136 V N 1.728 121.581 119.914 -0.103 0.000 2.380 136 V HA -0.295 3.825 4.120 0.000 0.000 0.251 136 V C 2.482 178.511 176.094 -0.109 0.000 1.063 136 V CA 2.026 64.258 62.300 -0.114 0.000 1.055 136 V CB -0.926 30.799 31.823 -0.165 0.000 0.657 136 V HN 0.479 nan 8.190 nan 0.000 0.455 137 A N -0.586 122.165 122.820 -0.116 0.000 1.858 137 A HA -0.207 4.113 4.320 0.000 0.000 0.216 137 A C 2.263 179.814 177.584 -0.055 0.000 1.190 137 A CA 1.725 53.707 52.037 -0.092 0.000 0.617 137 A CB -0.483 18.462 19.000 -0.091 0.000 0.827 137 A HN 0.494 nan 8.150 nan 0.000 0.443 138 E N -0.101 120.069 120.200 -0.051 0.000 2.013 138 E HA -0.221 4.129 4.350 0.000 0.000 0.202 138 E C 2.044 178.632 176.600 -0.020 0.000 1.018 138 E CA 1.897 58.277 56.400 -0.034 0.000 0.834 138 E CB -0.389 29.289 29.700 -0.036 0.000 0.770 138 E HN 0.689 nan 8.360 nan 0.000 0.459 139 E N -0.189 119.999 120.200 -0.020 0.000 2.001 139 E HA -0.070 4.280 4.350 0.000 0.000 0.193 139 E C 0.877 177.497 176.600 0.032 0.000 0.994 139 E CA 1.585 57.984 56.400 -0.002 0.000 0.815 139 E CB -0.073 29.623 29.700 -0.007 0.000 0.770 139 E HN 0.208 nan 8.360 nan 0.000 0.453 140 T N -1.102 113.470 114.554 0.029 0.000 3.254 140 T HA 0.333 4.683 4.350 0.000 0.000 0.385 140 T C -2.502 172.194 174.700 -0.007 0.000 1.528 140 T CA -1.800 60.361 62.100 0.102 0.000 1.212 140 T CB 1.317 70.222 68.868 0.062 0.000 1.145 140 T HN -0.151 nan 8.240 nan 0.000 0.631 141 P HA -0.176 nan 4.420 nan 0.000 0.214 141 P C 1.753 179.015 177.300 -0.063 0.000 1.162 141 P CA 1.066 64.168 63.100 0.003 0.000 0.879 141 P CB -0.127 31.599 31.700 0.044 0.000 0.786 142 H N -0.482 118.541 119.070 -0.078 0.000 2.561 142 H HA -0.058 4.498 4.556 0.000 0.000 0.289 142 H C 1.176 176.424 175.328 -0.133 0.000 1.054 142 H CA 0.845 56.853 56.048 -0.067 0.000 1.210 142 H CB -1.375 28.376 29.762 -0.018 0.000 1.353 142 H HN 0.229 nan 8.280 nan 0.000 0.601 143 L N 0.316 121.119 121.223 -0.701 0.000 2.640 143 L HA 0.316 4.656 4.340 0.000 0.000 0.230 143 L C 0.528 177.035 176.870 -0.606 0.000 1.123 143 L CA -0.045 54.428 54.840 -0.612 0.000 0.900 143 L CB 0.423 42.161 42.059 -0.534 0.000 1.146 143 L HN 0.067 nan 8.230 nan 0.000 0.484 144 I N -0.486 119.732 120.570 -0.586 0.000 2.437 144 I HA 0.298 4.468 4.170 0.000 0.000 0.298 144 I C -0.399 175.347 176.117 -0.618 0.000 0.984 144 I CA -0.509 60.514 61.300 -0.462 0.000 1.214 144 I CB 1.353 39.206 38.000 -0.245 0.000 1.365 144 I HN 0.012 nan 8.210 nan 0.000 0.469 145 H N 5.093 124.162 119.070 -0.001 0.000 2.717 145 H HA 0.587 5.143 4.556 0.000 0.000 0.366 145 H C -1.037 174.313 175.328 0.037 0.000 1.132 145 H CA -0.879 55.174 56.048 0.008 0.000 1.180 145 H CB 2.162 31.918 29.762 -0.010 0.000 1.678 145 H HN 0.448 nan 8.280 nan 0.000 0.537 146 K N 0.986 121.478 120.400 0.154 0.000 2.444 146 K HA 0.683 5.003 4.320 0.000 0.000 0.252 146 K C -0.918 175.734 176.600 0.086 0.000 0.993 146 K CA -1.030 55.326 56.287 0.115 0.000 0.847 146 K CB 3.178 35.727 32.500 0.082 0.000 1.340 146 K HN 0.371 nan 8.250 nan 0.000 0.446 147 V N -2.571 117.397 119.914 0.091 0.000 3.120 147 V HA 0.870 4.990 4.120 0.000 0.000 0.303 147 V C -1.552 174.602 176.094 0.101 0.000 1.238 147 V CA -1.139 61.193 62.300 0.053 0.000 1.008 147 V CB 1.645 33.432 31.823 -0.061 0.000 1.064 147 V HN 0.864 nan 8.190 nan 0.000 0.434 148 A N 3.616 126.485 122.820 0.080 0.000 2.331 148 A HA 0.865 5.185 4.320 0.000 0.000 0.320 148 A C -0.479 177.155 177.584 0.084 0.000 1.138 148 A CA -0.812 51.276 52.037 0.086 0.000 0.790 148 A CB 1.064 20.102 19.000 0.063 0.000 1.206 148 A HN 1.057 nan 8.150 nan 0.000 0.470 149 L N 1.992 123.268 121.223 0.088 0.000 2.416 149 L HA 0.143 4.483 4.340 0.000 0.000 0.272 149 L C 0.177 177.079 176.870 0.054 0.000 1.161 149 L CA -0.387 54.491 54.840 0.063 0.000 0.845 149 L CB 0.472 42.554 42.059 0.038 0.000 1.119 149 L HN 0.662 nan 8.230 nan 0.000 0.464 150 D N 4.809 125.243 120.400 0.056 0.000 2.325 150 D HA 0.147 4.787 4.640 0.000 0.000 0.251 150 D C -1.658 174.671 176.300 0.048 0.000 1.196 150 D CA -1.851 52.184 54.000 0.059 0.000 0.866 150 D CB 1.842 42.687 40.800 0.074 0.000 1.101 150 D HN 0.225 nan 8.370 nan 0.000 0.476 151 P HA -0.125 nan 4.420 nan 0.000 0.219 151 P C 1.373 178.696 177.300 0.039 0.000 1.146 151 P CA 0.411 63.536 63.100 0.042 0.000 0.808 151 P CB 0.294 32.020 31.700 0.042 0.000 0.779 152 L N -0.686 120.561 121.223 0.040 0.000 2.209 152 L HA 0.001 4.341 4.340 0.000 0.000 0.207 152 L C 1.897 178.790 176.870 0.037 0.000 1.094 152 L CA 2.291 57.153 54.840 0.037 0.000 0.790 152 L CB -1.173 40.907 42.059 0.037 0.000 0.932 152 L HN 0.040 nan 8.230 nan 0.000 0.447 153 T N -3.940 110.641 114.554 0.044 0.000 2.969 153 T HA 0.552 4.902 4.350 0.000 0.000 0.250 153 T C 0.935 175.656 174.700 0.036 0.000 1.021 153 T CA 0.281 62.408 62.100 0.045 0.000 1.003 153 T CB -0.032 68.876 68.868 0.065 0.000 1.040 153 T HN 0.725 nan 8.240 nan 0.000 0.492 154 G N 2.547 111.364 108.800 0.029 0.000 2.707 154 G HA2 0.033 3.993 3.960 0.000 0.000 0.686 154 G HA3 0.033 3.993 3.960 0.000 0.000 0.686 154 G C -3.025 171.869 174.900 -0.011 0.000 1.315 154 G CA -0.648 44.455 45.100 0.005 0.000 0.832 154 G HN 0.413 nan 8.290 nan 0.000 0.573 155 P HA 0.292 nan 4.420 nan 0.000 0.266 155 P C -0.210 177.067 177.300 -0.038 0.000 1.215 155 P CA 0.196 63.231 63.100 -0.107 0.000 0.763 155 P CB 0.645 32.110 31.700 -0.391 0.000 0.806 156 M N 5.645 125.243 119.600 -0.003 0.000 2.423 156 M HA 0.288 4.768 4.480 0.000 0.000 0.335 156 M C -1.581 174.691 176.300 -0.046 0.000 1.177 156 M CA -2.863 52.431 55.300 -0.009 0.000 1.038 156 M CB 1.066 33.697 32.600 0.052 0.000 1.641 156 M HN 0.069 nan 8.290 nan 0.000 0.455 157 P HA -0.174 nan 4.420 nan 0.000 0.216 157 P C 1.338 178.604 177.300 -0.056 0.000 1.150 157 P CA 1.567 64.680 63.100 0.021 0.000 0.837 157 P CB -0.311 31.423 31.700 0.055 0.000 0.786 158 Y N -0.053 120.247 120.300 -0.001 0.000 2.315 158 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 158 Y C 1.899 177.743 175.900 -0.094 0.000 1.154 158 Y CA 1.085 59.170 58.100 -0.024 0.000 1.229 158 Y CB -1.759 36.702 38.460 0.001 0.000 0.980 158 Y HN 0.050 nan 8.280 nan 0.000 0.540 159 Q N 0.641 119.893 119.800 -0.915 0.000 2.083 159 Q HA -0.030 4.310 4.340 0.000 0.000 0.198 159 Q C 2.623 178.118 176.000 -0.843 0.000 0.969 159 Q CA 1.152 56.438 55.803 -0.862 0.000 0.838 159 Q CB -0.486 27.726 28.738 -0.875 0.000 0.900 159 Q HN 0.702 nan 8.270 nan 0.000 0.436 160 G N 1.117 109.410 108.800 -0.846 0.000 2.422 160 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 160 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 160 G C 1.438 176.180 174.900 -0.264 0.000 1.146 160 G CA 0.333 45.065 45.100 -0.614 0.000 0.769 160 G HN 0.161 nan 8.290 nan 0.000 0.547 161 R N 0.086 120.416 120.500 -0.283 0.000 2.075 161 R HA -0.013 4.328 4.340 0.000 0.000 0.232 161 R C 2.424 178.456 176.300 -0.446 0.000 1.126 161 R CA 1.163 56.992 56.100 -0.451 0.000 0.963 161 R CB -0.339 29.782 30.300 -0.299 0.000 0.858 161 R HN 0.510 nan 8.270 nan 0.000 0.435 162 E N 1.143 121.229 120.200 -0.190 0.000 2.070 162 E HA -0.218 4.133 4.350 0.000 0.000 0.197 162 E C 1.993 178.481 176.600 -0.188 0.000 1.004 162 E CA 1.224 57.582 56.400 -0.069 0.000 0.805 162 E CB -0.020 29.654 29.700 -0.042 0.000 0.744 162 E HN 0.263 nan 8.360 nan 0.000 0.451 163 L N 0.291 121.347 121.223 -0.279 0.000 2.017 163 L HA -0.164 4.176 4.340 0.000 0.000 0.208 163 L C 2.754 179.294 176.870 -0.550 0.000 1.073 163 L CA 1.069 55.727 54.840 -0.303 0.000 0.745 163 L CB -0.577 41.393 42.059 -0.148 0.000 0.894 163 L HN 0.213 nan 8.230 nan 0.000 0.432 164 A N 0.104 122.453 122.820 -0.786 0.000 1.917 164 A HA -0.232 4.088 4.320 0.000 0.000 0.219 164 A C 2.009 179.290 177.584 -0.505 0.000 1.182 164 A CA 1.784 53.265 52.037 -0.926 0.000 0.633 164 A CB -0.791 17.736 19.000 -0.788 0.000 0.819 164 A HN 0.317 nan 8.150 nan 0.000 0.448 165 F N 0.263 120.049 119.950 -0.274 0.000 2.259 165 F HA -0.042 4.485 4.527 0.000 0.000 0.298 165 F C 2.309 177.972 175.800 -0.228 0.000 1.088 165 F CA 1.077 58.956 58.000 -0.201 0.000 1.358 165 F CB -0.321 38.590 39.000 -0.148 0.000 1.040 165 F HN 0.107 nan 8.300 nan 0.000 0.505 166 K N 0.487 120.802 120.400 -0.143 0.000 2.057 166 K HA -0.087 4.233 4.320 0.000 0.000 0.207 166 K C 2.012 178.506 176.600 -0.176 0.000 1.049 166 K CA 1.094 57.181 56.287 -0.333 0.000 0.931 166 K CB -0.886 31.110 32.500 -0.839 0.000 0.714 166 K HN 0.323 nan 8.250 nan 0.000 0.440 167 L N 0.192 121.315 121.223 -0.167 0.000 2.633 167 L HA -0.033 4.307 4.340 0.000 0.000 0.235 167 L C 1.248 178.078 176.870 -0.067 0.000 1.163 167 L CA 0.705 55.487 54.840 -0.097 0.000 0.859 167 L CB -0.695 41.240 42.059 -0.206 0.000 0.973 167 L HN 0.432 nan 8.230 nan 0.000 0.451 168 G N 0.206 108.976 108.800 -0.050 0.000 2.148 168 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 168 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 168 G C 0.283 175.182 174.900 -0.000 0.000 0.981 168 G CA -0.106 44.990 45.100 -0.005 0.000 0.670 168 G HN 0.250 nan 8.290 nan 0.000 0.528 169 L N 0.358 121.553 121.223 -0.047 0.000 2.473 169 L HA 0.591 4.932 4.340 0.000 0.000 0.268 169 L C 0.894 177.786 176.870 0.036 0.000 1.215 169 L CA 0.456 55.267 54.840 -0.048 0.000 0.823 169 L CB 0.561 42.525 42.059 -0.158 0.000 1.099 169 L HN 0.635 nan 8.230 nan 0.000 0.483 170 E N 0.231 120.454 120.200 0.038 0.000 2.416 170 E HA 0.594 4.944 4.350 0.000 0.000 0.280 170 E C -0.206 176.426 176.600 0.055 0.000 1.055 170 E CA -0.513 55.940 56.400 0.087 0.000 0.825 170 E CB 1.395 31.146 29.700 0.084 0.000 1.312 170 E HN 0.718 nan 8.360 nan 0.000 0.452 171 G N 2.169 111.010 108.800 0.068 0.000 2.525 171 G HA2 -0.433 3.527 3.960 0.000 0.000 0.248 171 G HA3 -0.433 3.527 3.960 0.000 0.000 0.248 171 G C 0.667 175.587 174.900 0.035 0.000 1.238 171 G CA 0.630 45.757 45.100 0.045 0.000 0.926 171 G HN 0.912 nan 8.290 nan 0.000 0.574 172 K N 0.353 120.768 120.400 0.026 0.000 2.097 172 K HA 0.136 4.456 4.320 0.000 0.000 0.206 172 K C 2.579 179.192 176.600 0.022 0.000 1.049 172 K CA 1.882 58.182 56.287 0.022 0.000 0.933 172 K CB -0.269 32.242 32.500 0.019 0.000 0.717 172 K HN 0.462 nan 8.250 nan 0.000 0.442 173 L N 1.475 122.712 121.223 0.023 0.000 2.189 173 L HA -0.184 4.156 4.340 0.000 0.000 0.214 173 L C 2.441 179.330 176.870 0.031 0.000 1.097 173 L CA 0.802 55.661 54.840 0.032 0.000 0.764 173 L CB -0.481 41.593 42.059 0.024 0.000 0.900 173 L HN 0.085 nan 8.230 nan 0.000 0.436 174 V N -0.814 119.091 119.914 -0.016 0.000 2.307 174 V HA -0.280 3.840 4.120 0.000 0.000 0.245 174 V C 2.445 178.519 176.094 -0.033 0.000 1.045 174 V CA 1.553 63.794 62.300 -0.099 0.000 1.024 174 V CB -0.397 31.316 31.823 -0.182 0.000 0.651 174 V HN 0.391 nan 8.190 nan 0.000 0.449 175 Q N -0.203 119.591 119.800 -0.010 0.000 2.084 175 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 175 Q C 2.262 178.274 176.000 0.020 0.000 0.978 175 Q CA 1.701 57.506 55.803 0.004 0.000 0.844 175 Q CB -0.446 28.297 28.738 0.009 0.000 0.898 175 Q HN 0.650 nan 8.270 nan 0.000 0.426 176 Q N -0.955 118.864 119.800 0.031 0.000 2.030 176 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 176 Q C 1.906 177.923 176.000 0.028 0.000 0.986 176 Q CA 1.501 57.318 55.803 0.024 0.000 0.843 176 Q CB -0.305 28.453 28.738 0.033 0.000 0.904 176 Q HN 0.372 nan 8.270 nan 0.000 0.420 177 F N 1.340 121.249 119.950 -0.070 0.000 2.069 177 F HA -0.241 4.286 4.527 0.000 0.000 0.298 177 F C 2.296 178.062 175.800 -0.057 0.000 1.113 177 F CA 1.885 59.841 58.000 -0.073 0.000 1.214 177 F CB -0.505 38.432 39.000 -0.105 0.000 0.978 177 F HN -0.023 nan 8.300 nan 0.000 0.474 178 T N 0.910 115.550 114.554 0.144 0.000 2.737 178 T HA -0.285 4.065 4.350 0.000 0.000 0.269 178 T C 2.074 176.770 174.700 -0.006 0.000 1.040 178 T CA 1.746 63.889 62.100 0.072 0.000 1.142 178 T CB -0.402 68.484 68.868 0.029 0.000 0.861 178 T HN 0.264 nan 8.240 nan 0.000 0.456 179 K N 0.979 121.350 120.400 -0.049 0.000 2.025 179 K HA -0.029 4.291 4.320 0.000 0.000 0.207 179 K C 2.287 178.799 176.600 -0.146 0.000 1.049 179 K CA 1.270 57.513 56.287 -0.074 0.000 0.933 179 K CB -0.369 32.099 32.500 -0.053 0.000 0.714 179 K HN 0.348 nan 8.250 nan 0.000 0.438 180 I N 0.882 121.321 120.570 -0.219 0.000 2.361 180 I HA -0.255 3.915 4.170 0.000 0.000 0.251 180 I C 2.364 178.274 176.117 -0.346 0.000 1.133 180 I CA 0.969 62.088 61.300 -0.302 0.000 1.413 180 I CB -0.336 37.432 38.000 -0.386 0.000 1.073 180 I HN 0.155 nan 8.210 nan 0.000 0.424 181 F N 1.533 121.156 119.950 -0.545 0.000 2.102 181 F HA -0.233 4.294 4.527 0.000 0.000 0.298 181 F C 2.467 177.988 175.800 -0.464 0.000 1.105 181 F CA 1.657 59.320 58.000 -0.562 0.000 1.239 181 F CB -0.210 38.472 39.000 -0.530 0.000 0.991 181 F HN -0.101 nan 8.300 nan 0.000 0.474 182 M N 0.663 119.969 119.600 -0.489 0.000 2.159 182 M HA -0.066 4.414 4.480 0.000 0.000 0.263 182 M C 2.533 178.607 176.300 -0.377 0.000 1.063 182 M CA 1.459 56.467 55.300 -0.488 0.000 1.110 182 M CB -2.283 30.204 32.600 -0.188 0.000 1.374 182 M HN 0.352 nan 8.290 nan 0.000 0.411 183 G N 0.295 108.937 108.800 -0.263 0.000 2.414 183 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 183 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 183 G C 1.693 176.459 174.900 -0.224 0.000 1.188 183 G CA 0.433 45.439 45.100 -0.156 0.000 0.783 183 G HN 0.386 nan 8.290 nan 0.000 0.537 184 L N 0.853 121.926 121.223 -0.249 0.000 2.012 184 L HA -0.107 4.233 4.340 0.000 0.000 0.210 184 L C 3.445 180.315 176.870 -0.000 0.000 1.073 184 L CA 1.172 55.947 54.840 -0.108 0.000 0.748 184 L CB -0.493 41.586 42.059 0.032 0.000 0.891 184 L HN 0.305 nan 8.230 nan 0.000 0.431 185 A N -0.649 122.013 122.820 -0.263 0.000 1.978 185 A HA -0.220 4.100 4.320 0.000 0.000 0.220 185 A C 2.350 179.869 177.584 -0.108 0.000 1.170 185 A CA 2.446 54.319 52.037 -0.273 0.000 0.636 185 A CB -0.864 17.499 19.000 -1.061 0.000 0.810 185 A HN 0.432 nan 8.150 nan 0.000 0.448 186 T N 0.262 114.712 114.554 -0.173 0.000 2.770 186 T HA -0.024 4.326 4.350 0.000 0.000 0.263 186 T C 1.807 176.447 174.700 -0.099 0.000 1.039 186 T CA 1.351 63.400 62.100 -0.084 0.000 1.142 186 T CB -0.391 68.460 68.868 -0.028 0.000 0.868 186 T HN 0.471 nan 8.240 nan 0.000 0.435 187 I N 0.450 120.838 120.570 -0.304 0.000 2.163 187 I HA -0.168 4.002 4.170 0.000 0.000 0.243 187 I C 2.169 178.205 176.117 -0.135 0.000 1.085 187 I CA 1.456 62.488 61.300 -0.447 0.000 1.347 187 I CB -0.568 37.083 38.000 -0.581 0.000 1.044 187 I HN 0.123 nan 8.210 nan 0.000 0.408 188 F N 1.801 121.669 119.950 -0.137 0.000 2.091 188 F HA -0.260 4.267 4.527 0.000 0.000 0.299 188 F C 2.266 178.026 175.800 -0.065 0.000 1.103 188 F CA 1.873 59.826 58.000 -0.078 0.000 1.228 188 F CB -0.227 38.766 39.000 -0.011 0.000 0.984 188 F HN -0.115 nan 8.300 nan 0.000 0.477 189 L N -0.441 120.915 121.223 0.222 0.000 2.023 189 L HA -0.154 4.186 4.340 0.000 0.000 0.205 189 L C 2.404 179.284 176.870 0.016 0.000 1.073 189 L CA 1.528 56.446 54.840 0.129 0.000 0.745 189 L CB -0.928 41.196 42.059 0.109 0.000 0.900 189 L HN 0.098 nan 8.230 nan 0.000 0.435 190 E N 0.110 120.316 120.200 0.011 0.000 2.085 190 E HA -0.175 4.176 4.350 0.000 0.000 0.194 190 E C 1.820 178.399 176.600 -0.035 0.000 0.994 190 E CA 0.823 57.229 56.400 0.010 0.000 0.801 190 E CB -0.004 29.743 29.700 0.079 0.000 0.743 190 E HN 0.278 nan 8.360 nan 0.000 0.453 191 R N 0.926 121.378 120.500 -0.079 0.000 2.334 191 R HA 0.043 4.383 4.340 0.000 0.000 0.220 191 R C -0.337 175.844 176.300 -0.198 0.000 0.917 191 R CA -0.003 56.024 56.100 -0.123 0.000 1.073 191 R CB -0.391 29.833 30.300 -0.126 0.000 1.056 191 R HN 0.128 nan 8.270 nan 0.000 0.506 192 D N 1.408 121.681 120.400 -0.211 0.000 2.737 192 D HA -0.190 4.450 4.640 0.000 0.000 0.238 192 D C -0.460 175.607 176.300 -0.388 0.000 1.157 192 D CA 0.756 54.601 54.000 -0.259 0.000 0.694 192 D CB -0.752 39.920 40.800 -0.214 0.000 1.021 192 D HN 0.216 nan 8.370 nan 0.000 0.420 193 L N -0.396 120.435 121.223 -0.652 0.000 2.399 193 L HA 0.450 4.790 4.340 0.000 0.000 0.266 193 L C 1.670 177.942 176.870 -0.998 0.000 1.114 193 L CA -0.223 54.146 54.840 -0.785 0.000 0.804 193 L CB 1.131 42.679 42.059 -0.851 0.000 1.146 193 L HN 0.098 nan 8.230 nan 0.000 0.451 194 A N 2.840 125.343 122.820 -0.530 0.000 2.140 194 A HA 0.400 4.720 4.320 0.000 0.000 0.209 194 A C 0.172 177.734 177.584 -0.037 0.000 1.181 194 A CA 0.279 52.170 52.037 -0.242 0.000 0.824 194 A CB 0.454 19.373 19.000 -0.135 0.000 0.879 194 A HN 0.599 nan 8.150 nan 0.000 0.480 195 L N -1.249 119.923 121.223 -0.086 0.000 2.612 195 L HA 0.667 5.007 4.340 0.000 0.000 0.256 195 L C -2.289 174.605 176.870 0.041 0.000 0.949 195 L CA -0.690 54.203 54.840 0.089 0.000 0.867 195 L CB 1.613 43.685 42.059 0.023 0.000 1.417 195 L HN 0.085 nan 8.230 nan 0.000 0.414 196 I N 2.858 123.470 120.570 0.070 0.000 2.582 196 I HA 0.514 4.684 4.170 0.000 0.000 0.292 196 I C -1.052 175.044 176.117 -0.036 0.000 1.066 196 I CA -0.372 60.945 61.300 0.028 0.000 1.053 196 I CB 2.206 40.231 38.000 0.042 0.000 1.241 196 I HN 0.669 nan 8.210 nan 0.000 0.421 197 E N 6.375 126.560 120.200 -0.025 0.000 2.528 197 E HA 0.300 4.650 4.350 0.000 0.000 0.277 197 E C -1.332 175.190 176.600 -0.130 0.000 0.980 197 E CA -0.474 55.860 56.400 -0.110 0.000 0.796 197 E CB 1.121 30.819 29.700 -0.002 0.000 1.427 197 E HN 0.396 nan 8.360 nan 0.000 0.394 198 I N 3.820 124.233 120.570 -0.262 0.000 2.243 198 I HA 0.224 4.394 4.170 0.000 0.000 0.297 198 I C -0.118 175.849 176.117 -0.250 0.000 1.161 198 I CA -0.239 60.945 61.300 -0.193 0.000 1.298 198 I CB -0.449 37.414 38.000 -0.228 0.000 1.475 198 I HN 0.369 nan 8.210 nan 0.000 0.561 199 N N 8.884 127.519 118.700 -0.108 0.000 2.531 199 N HA 0.457 5.197 4.740 0.000 0.000 0.268 199 N C -2.853 172.684 175.510 0.045 0.000 1.023 199 N CA -1.377 51.671 53.050 -0.004 0.000 0.896 199 N CB 2.685 41.250 38.487 0.129 0.000 1.233 199 N HN 0.201 nan 8.380 nan 0.000 0.512 200 P HA 0.285 nan 4.420 nan 0.000 0.290 200 P C -0.908 176.397 177.300 0.009 0.000 1.283 200 P CA -0.810 62.314 63.100 0.041 0.000 0.869 200 P CB 1.937 33.672 31.700 0.058 0.000 1.100 201 L N 3.366 124.593 121.223 0.006 0.000 2.268 201 L HA 0.265 4.605 4.340 0.000 0.000 0.289 201 L C -0.704 176.186 176.870 0.032 0.000 1.064 201 L CA -0.447 54.393 54.840 -0.001 0.000 0.824 201 L CB 0.153 42.221 42.059 0.014 0.000 1.202 201 L HN 0.033 nan 8.230 nan 0.000 0.433 202 V N 6.675 126.601 119.914 0.021 0.000 2.546 202 V HA 0.349 4.469 4.120 0.000 0.000 0.284 202 V C 0.482 176.593 176.094 0.028 0.000 1.050 202 V CA -0.380 61.936 62.300 0.027 0.000 0.981 202 V CB 1.516 33.350 31.823 0.019 0.000 0.990 202 V HN 0.579 nan 8.190 nan 0.000 0.474 203 I N 4.554 125.142 120.570 0.031 0.000 2.312 203 I HA 0.302 4.472 4.170 0.000 0.000 0.290 203 I C 0.728 176.856 176.117 0.019 0.000 1.008 203 I CA -0.247 61.070 61.300 0.028 0.000 1.226 203 I CB 1.774 39.792 38.000 0.029 0.000 1.371 203 I HN 0.739 nan 8.210 nan 0.000 0.468 204 T N 2.576 117.138 114.554 0.014 0.000 2.874 204 T HA 0.265 4.615 4.350 0.000 0.000 0.281 204 T C 1.125 175.829 174.700 0.007 0.000 0.994 204 T CA -0.816 61.289 62.100 0.008 0.000 1.015 204 T CB 1.509 70.380 68.868 0.005 0.000 1.028 204 T HN 0.424 nan 8.240 nan 0.000 0.523 205 K N 0.813 121.215 120.400 0.003 0.000 2.211 205 K HA -0.131 4.189 4.320 0.000 0.000 0.204 205 K C 2.055 178.656 176.600 0.002 0.000 1.047 205 K CA 1.348 57.636 56.287 0.002 0.000 0.935 205 K CB -0.312 32.187 32.500 -0.002 0.000 0.728 205 K HN 0.599 nan 8.250 nan 0.000 0.452 206 Q N -0.645 119.157 119.800 0.002 0.000 2.435 206 Q HA 0.062 4.402 4.340 0.000 0.000 0.207 206 Q C 0.807 176.811 176.000 0.006 0.000 0.956 206 Q CA 0.833 56.637 55.803 0.003 0.000 0.917 206 Q CB 0.161 28.900 28.738 0.002 0.000 0.997 206 Q HN 0.501 nan 8.270 nan 0.000 0.497 207 G N 0.456 109.261 108.800 0.008 0.000 2.203 207 G HA2 -0.164 3.796 3.960 0.000 0.000 0.231 207 G HA3 -0.164 3.796 3.960 0.000 0.000 0.231 207 G C -0.879 174.029 174.900 0.014 0.000 1.058 207 G CA 0.045 45.151 45.100 0.011 0.000 0.781 207 G HN 0.255 nan 8.290 nan 0.000 0.496 208 D N -0.520 119.888 120.400 0.014 0.000 2.547 208 D HA 0.526 5.166 4.640 0.000 0.000 0.231 208 D C 0.326 176.637 176.300 0.018 0.000 1.099 208 D CA -0.655 53.354 54.000 0.015 0.000 0.901 208 D CB 1.794 42.600 40.800 0.009 0.000 1.478 208 D HN 0.128 nan 8.370 nan 0.000 0.471 209 L N 1.500 122.735 121.223 0.020 0.000 2.326 209 L HA 0.539 4.880 4.340 0.000 0.000 0.278 209 L C 0.088 176.956 176.870 -0.005 0.000 1.092 209 L CA -0.357 54.495 54.840 0.020 0.000 0.810 209 L CB 1.036 43.117 42.059 0.037 0.000 1.153 209 L HN 0.240 nan 8.230 nan 0.000 0.439 210 I N 1.783 122.348 120.570 -0.008 0.000 2.752 210 I HA 0.286 4.456 4.170 0.000 0.000 0.295 210 I C -1.001 175.100 176.117 -0.026 0.000 1.219 210 I CA -0.508 60.781 61.300 -0.018 0.000 1.030 210 I CB 2.194 40.193 38.000 -0.002 0.000 1.259 210 I HN 0.588 nan 8.210 nan 0.000 0.423 211 C N 7.216 126.493 119.300 -0.040 0.000 2.192 211 C HA 0.204 4.664 4.460 0.000 0.000 0.337 211 C C 1.447 176.453 174.990 0.027 0.000 1.103 211 C CA -0.525 58.470 59.018 -0.038 0.000 1.581 211 C CB -0.481 27.195 27.740 -0.106 0.000 2.070 211 C HN 0.723 nan 8.230 nan 0.000 0.485 212 L N 1.847 123.084 121.223 0.023 0.000 2.217 212 L HA 0.130 4.470 4.340 0.000 0.000 0.211 212 L C 0.673 177.573 176.870 0.050 0.000 1.107 212 L CA 2.016 56.876 54.840 0.033 0.000 0.783 212 L CB -0.186 41.889 42.059 0.025 0.000 0.919 212 L HN 0.687 nan 8.230 nan 0.000 0.442 213 D N -1.518 118.918 120.400 0.060 0.000 2.937 213 D HA 0.482 5.122 4.640 0.000 0.000 0.215 213 D C -0.889 175.473 176.300 0.103 0.000 1.274 213 D CA 0.079 54.124 54.000 0.074 0.000 0.869 213 D CB 1.863 42.694 40.800 0.052 0.000 1.675 213 D HN 0.040 nan 8.370 nan 0.000 0.538 214 G N 1.673 110.561 108.800 0.146 0.000 2.571 214 G HA2 0.584 4.544 3.960 0.000 0.000 0.304 214 G HA3 0.584 4.544 3.960 0.000 0.000 0.304 214 G C -1.333 173.605 174.900 0.064 0.000 1.314 214 G CA -0.725 44.500 45.100 0.209 0.000 0.975 214 G HN 0.368 nan 8.290 nan 0.000 0.485 215 K N 2.044 122.470 120.400 0.044 0.000 2.545 215 K HA 0.576 4.896 4.320 0.000 0.000 0.252 215 K C -1.103 175.463 176.600 -0.057 0.000 0.948 215 K CA -0.694 55.572 56.287 -0.034 0.000 0.827 215 K CB 1.280 33.769 32.500 -0.019 0.000 1.128 215 K HN 0.343 nan 8.250 nan 0.000 0.429 216 L N 3.178 124.315 121.223 -0.144 0.000 2.329 216 L HA 0.605 4.945 4.340 0.000 0.000 0.279 216 L C 0.264 177.016 176.870 -0.197 0.000 1.014 216 L CA -1.114 53.630 54.840 -0.159 0.000 0.814 216 L CB 1.980 43.906 42.059 -0.223 0.000 1.257 216 L HN 0.871 nan 8.230 nan 0.000 0.424 217 G N 1.611 110.305 108.800 -0.176 0.000 2.544 217 G HA2 0.661 4.621 3.960 0.000 0.000 0.313 217 G HA3 0.661 4.621 3.960 0.000 0.000 0.313 217 G C -0.711 174.055 174.900 -0.223 0.000 1.316 217 G CA -0.271 44.715 45.100 -0.190 0.000 0.944 217 G HN 0.723 nan 8.290 nan 0.000 0.489 218 A N 1.997 124.684 122.820 -0.221 0.000 2.282 218 A HA 0.664 4.984 4.320 0.000 0.000 0.319 218 A C -0.360 177.110 177.584 -0.191 0.000 1.121 218 A CA -0.592 51.307 52.037 -0.229 0.000 0.836 218 A CB 1.271 20.149 19.000 -0.203 0.000 1.146 218 A HN 0.585 nan 8.150 nan 0.000 0.494 219 D N 1.166 121.448 120.400 -0.197 0.000 2.365 219 D HA 0.377 5.017 4.640 0.000 0.000 0.237 219 D C 1.418 177.657 176.300 -0.102 0.000 1.190 219 D CA 0.633 54.549 54.000 -0.139 0.000 0.867 219 D CB 0.934 41.649 40.800 -0.142 0.000 1.050 219 D HN 0.473 nan 8.370 nan 0.000 0.491 220 G N 4.222 112.981 108.800 -0.068 0.000 2.469 220 G HA2 -0.361 3.599 3.960 0.000 0.000 0.219 220 G HA3 -0.361 3.599 3.960 0.000 0.000 0.219 220 G C 1.460 176.362 174.900 0.004 0.000 1.150 220 G CA 0.368 45.447 45.100 -0.036 0.000 0.763 220 G HN 0.497 nan 8.290 nan 0.000 0.561 221 N N 0.899 119.612 118.700 0.022 0.000 2.348 221 N HA -0.012 4.728 4.740 0.000 0.000 0.185 221 N C 1.971 177.571 175.510 0.151 0.000 1.019 221 N CA 1.057 54.166 53.050 0.098 0.000 0.880 221 N CB -0.190 38.347 38.487 0.084 0.000 0.965 221 N HN 0.375 nan 8.380 nan 0.000 0.437 222 A N -0.460 122.333 122.820 -0.046 0.000 2.308 222 A HA 0.226 4.546 4.320 0.000 0.000 0.217 222 A C 1.879 179.183 177.584 -0.466 0.000 1.216 222 A CA -0.221 51.624 52.037 -0.320 0.000 0.864 222 A CB -0.162 18.673 19.000 -0.275 0.000 0.902 222 A HN 0.161 nan 8.150 nan 0.000 0.499 223 L N -0.414 120.702 121.223 -0.178 0.000 2.189 223 L HA -0.241 4.099 4.340 0.000 0.000 0.214 223 L C 2.446 179.248 176.870 -0.113 0.000 1.097 223 L CA 1.712 56.474 54.840 -0.129 0.000 0.764 223 L CB -0.811 41.229 42.059 -0.032 0.000 0.900 223 L HN 0.745 nan 8.230 nan 0.000 0.436 224 F N 1.006 120.940 119.950 -0.027 0.000 2.216 224 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 224 F C 2.306 178.094 175.800 -0.019 0.000 1.085 224 F CA 0.824 58.811 58.000 -0.021 0.000 1.326 224 F CB -0.820 38.170 39.000 -0.018 0.000 1.027 224 F HN 0.055 nan 8.300 nan 0.000 0.497 225 R N -0.006 120.090 120.500 -0.673 0.000 2.427 225 R HA 0.231 4.571 4.340 0.000 0.000 0.262 225 R C -0.121 176.030 176.300 -0.249 0.000 0.943 225 R CA -0.083 55.792 56.100 -0.376 0.000 1.081 225 R CB -0.162 29.842 30.300 -0.494 0.000 1.166 225 R HN 0.246 nan 8.270 nan 0.000 0.534 226 Q N 1.575 121.241 119.800 -0.223 0.000 2.773 226 Q HA 0.206 4.546 4.340 0.000 0.000 0.373 226 Q C -1.968 173.979 176.000 -0.089 0.000 0.940 226 Q CA -2.083 53.631 55.803 -0.148 0.000 1.015 226 Q CB 1.614 30.250 28.738 -0.171 0.000 1.349 226 Q HN 0.145 nan 8.270 nan 0.000 0.413 227 P HA -0.230 nan 4.420 nan 0.000 0.216 227 P C 0.447 177.730 177.300 -0.029 0.000 1.154 227 P CA 1.432 64.514 63.100 -0.031 0.000 0.865 227 P CB 0.519 32.208 31.700 -0.018 0.000 0.789 228 D N 0.072 120.452 120.400 -0.034 0.000 2.084 228 D HA -0.057 4.583 4.640 0.000 0.000 0.196 228 D C 2.328 178.603 176.300 -0.042 0.000 0.985 228 D CA 0.946 54.929 54.000 -0.028 0.000 0.826 228 D CB -0.510 40.277 40.800 -0.022 0.000 0.978 228 D HN 0.225 nan 8.370 nan 0.000 0.456 229 L N 0.763 121.948 121.223 -0.063 0.000 2.131 229 L HA -0.123 4.217 4.340 0.000 0.000 0.210 229 L C 2.706 179.535 176.870 -0.069 0.000 1.092 229 L CA 0.672 55.462 54.840 -0.083 0.000 0.759 229 L CB -0.331 41.661 42.059 -0.112 0.000 0.903 229 L HN -0.032 nan 8.230 nan 0.000 0.435 230 R N 0.306 120.773 120.500 -0.054 0.000 2.081 230 R HA -0.160 4.180 4.340 0.000 0.000 0.235 230 R C 1.939 178.227 176.300 -0.021 0.000 1.131 230 R CA 1.305 57.384 56.100 -0.035 0.000 0.960 230 R CB 0.043 30.329 30.300 -0.023 0.000 0.856 230 R HN 0.345 nan 8.270 nan 0.000 0.436 231 E N -0.124 120.066 120.200 -0.017 0.000 2.427 231 E HA -0.101 4.249 4.350 0.000 0.000 0.196 231 E C 1.615 178.216 176.600 0.002 0.000 1.028 231 E CA 0.639 57.038 56.400 -0.003 0.000 0.864 231 E CB 0.142 29.843 29.700 0.002 0.000 0.813 231 E HN 0.489 nan 8.360 nan 0.000 0.514 232 M N 0.425 120.015 119.600 -0.016 0.000 2.556 232 M HA 0.032 4.512 4.480 0.000 0.000 0.245 232 M C 1.089 177.384 176.300 -0.009 0.000 1.128 232 M CA -0.019 55.272 55.300 -0.017 0.000 1.069 232 M CB 0.076 32.638 32.600 -0.063 0.000 1.469 232 M HN -0.157 nan 8.290 nan 0.000 0.494 233 R N 2.378 122.872 120.500 -0.010 0.000 2.480 233 R HA -0.084 4.256 4.340 0.000 0.000 0.303 233 R C -0.683 175.641 176.300 0.040 0.000 0.985 233 R CA 0.543 56.645 56.100 0.004 0.000 1.051 233 R CB 0.206 30.506 30.300 0.001 0.000 0.935 233 R HN -0.065 nan 8.270 nan 0.000 0.410 234 D N 4.102 124.541 120.400 0.065 0.000 2.485 234 D HA 0.053 4.693 4.640 0.000 0.000 0.229 234 D C 0.624 176.943 176.300 0.033 0.000 1.101 234 D CA -0.309 53.727 54.000 0.060 0.000 0.906 234 D CB 1.133 41.969 40.800 0.060 0.000 1.019 234 D HN 0.542 nan 8.370 nan 0.000 0.516 235 Q N 1.330 121.152 119.800 0.037 0.000 2.118 235 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 235 Q C 1.764 177.777 176.000 0.022 0.000 0.998 235 Q CA 1.858 57.680 55.803 0.033 0.000 0.872 235 Q CB -0.612 28.147 28.738 0.034 0.000 0.925 235 Q HN 0.654 nan 8.270 nan 0.000 0.414 236 S N 0.192 115.902 115.700 0.016 0.000 2.528 236 S HA -0.140 4.330 4.470 0.000 0.000 0.244 236 S C 1.555 176.143 174.600 -0.020 0.000 0.982 236 S CA 0.783 58.988 58.200 0.008 0.000 0.953 236 S CB 0.021 63.231 63.200 0.016 0.000 0.754 236 S HN 0.239 nan 8.310 nan 0.000 0.529 237 Q N 0.516 120.277 119.800 -0.065 0.000 2.398 237 Q HA 0.283 4.623 4.340 0.000 0.000 0.204 237 Q C 0.136 176.127 176.000 -0.016 0.000 0.932 237 Q CA 0.654 56.382 55.803 -0.126 0.000 0.916 237 Q CB 0.146 28.590 28.738 -0.491 0.000 1.024 237 Q HN 0.694 nan 8.270 nan 0.000 0.504 238 E N 0.644 120.858 120.200 0.023 0.000 2.281 238 E HA 0.136 4.486 4.350 0.000 0.000 0.262 238 E C -0.589 176.041 176.600 0.050 0.000 0.933 238 E CA -0.654 55.773 56.400 0.045 0.000 0.809 238 E CB 1.127 30.861 29.700 0.057 0.000 1.242 238 E HN -0.010 nan 8.360 nan 0.000 0.418 239 D N 2.865 123.301 120.400 0.061 0.000 2.531 239 D HA -0.057 4.584 4.640 0.000 0.000 0.239 239 D C -1.267 175.087 176.300 0.091 0.000 1.144 239 D CA -0.883 53.165 54.000 0.080 0.000 0.869 239 D CB 0.949 41.812 40.800 0.104 0.000 1.160 239 D HN 0.043 nan 8.370 nan 0.000 0.484 240 P HA -0.203 nan 4.420 nan 0.000 0.214 240 P C 1.277 178.630 177.300 0.088 0.000 1.163 240 P CA 1.140 64.284 63.100 0.073 0.000 0.889 240 P CB 0.232 31.967 31.700 0.058 0.000 0.790 241 R N 0.319 120.878 120.500 0.097 0.000 2.094 241 R HA -0.171 4.169 4.340 0.000 0.000 0.239 241 R C 2.527 178.914 176.300 0.146 0.000 1.137 241 R CA 1.801 57.947 56.100 0.077 0.000 0.943 241 R CB -0.829 29.492 30.300 0.035 0.000 0.850 241 R HN 0.385 nan 8.270 nan 0.000 0.433 242 E N 0.639 120.984 120.200 0.242 0.000 2.114 242 E HA -0.256 4.094 4.350 0.000 0.000 0.199 242 E C 2.119 178.815 176.600 0.160 0.000 1.008 242 E CA 1.375 57.921 56.400 0.242 0.000 0.810 242 E CB -0.244 29.565 29.700 0.183 0.000 0.739 242 E HN 0.427 nan 8.360 nan 0.000 0.456 243 A N 1.953 124.846 122.820 0.122 0.000 1.883 243 A HA -0.296 4.024 4.320 0.000 0.000 0.217 243 A C 2.243 179.891 177.584 0.106 0.000 1.186 243 A CA 2.086 54.181 52.037 0.097 0.000 0.624 243 A CB -0.675 18.370 19.000 0.076 0.000 0.822 243 A HN 0.414 nan 8.150 nan 0.000 0.444 244 Q N -0.873 118.999 119.800 0.120 0.000 2.083 244 Q HA 0.118 4.458 4.340 0.000 0.000 0.198 244 Q C 2.100 178.234 176.000 0.222 0.000 0.969 244 Q CA 1.353 57.257 55.803 0.168 0.000 0.838 244 Q CB -0.652 28.187 28.738 0.167 0.000 0.900 244 Q HN 0.452 nan 8.270 nan 0.000 0.436 245 A N 1.830 124.751 122.820 0.169 0.000 1.958 245 A HA -0.234 4.086 4.320 0.000 0.000 0.221 245 A C 2.428 180.133 177.584 0.202 0.000 1.178 245 A CA 2.182 54.325 52.037 0.177 0.000 0.642 245 A CB -1.102 18.003 19.000 0.174 0.000 0.816 245 A HN 0.603 nan 8.150 nan 0.000 0.453 246 A N 0.275 123.190 122.820 0.159 0.000 1.845 246 A HA -0.220 4.100 4.320 0.000 0.000 0.215 246 A C 2.163 179.796 177.584 0.082 0.000 1.195 246 A CA 1.850 53.956 52.037 0.115 0.000 0.616 246 A CB -0.870 18.182 19.000 0.087 0.000 0.832 246 A HN 0.785 nan 8.150 nan 0.000 0.443 247 Q N -2.555 117.275 119.800 0.049 0.000 2.364 247 Q HA -0.165 4.175 4.340 0.000 0.000 0.209 247 Q C 1.152 177.048 176.000 -0.173 0.000 0.977 247 Q CA 1.289 57.048 55.803 -0.074 0.000 0.885 247 Q CB -0.433 28.233 28.738 -0.121 0.000 0.941 247 Q HN 0.797 nan 8.270 nan 0.000 0.464 248 W N 1.678 122.986 121.300 0.015 0.000 3.305 248 W HA 0.243 4.903 4.660 0.000 0.000 0.392 248 W C -0.476 176.050 176.519 0.011 0.000 1.121 248 W CA -0.371 56.980 57.345 0.009 0.000 1.909 248 W CB 0.485 29.947 29.460 0.003 0.000 1.065 248 W HN 0.183 nan 8.180 nan 0.000 0.714 249 E N 0.083 120.384 120.200 0.167 0.000 2.403 249 E HA -0.251 4.099 4.350 0.000 0.000 0.241 249 E C -0.102 176.578 176.600 0.134 0.000 1.201 249 E CA 0.298 56.771 56.400 0.121 0.000 0.721 249 E CB -1.714 28.040 29.700 0.090 0.000 1.245 249 E HN 0.380 nan 8.360 nan 0.000 0.392 250 L N -0.163 121.153 121.223 0.155 0.000 2.298 250 L HA 0.518 4.858 4.340 0.000 0.000 0.268 250 L C 0.600 177.550 176.870 0.133 0.000 1.010 250 L CA -0.958 53.954 54.840 0.120 0.000 0.812 250 L CB 1.236 43.362 42.059 0.111 0.000 1.331 250 L HN 0.017 nan 8.230 nan 0.000 0.450 251 N N 0.509 119.290 118.700 0.136 0.000 2.690 251 N HA 0.145 4.885 4.740 0.000 0.000 0.255 251 N C -1.644 174.038 175.510 0.286 0.000 1.195 251 N CA -0.290 52.882 53.050 0.203 0.000 0.790 251 N CB 0.820 39.436 38.487 0.215 0.000 1.216 251 N HN 0.377 nan 8.380 nan 0.000 0.528 252 Y N 2.098 122.482 120.300 0.140 0.000 2.316 252 Y HA 0.591 5.141 4.550 0.000 0.000 0.324 252 Y C -0.361 175.661 175.900 0.204 0.000 1.267 252 Y CA -0.178 58.011 58.100 0.149 0.000 1.311 252 Y CB 1.065 39.575 38.460 0.083 0.000 1.267 252 Y HN 0.127 nan 8.280 nan 0.000 0.516 253 V N 3.611 123.093 119.914 -0.720 0.000 2.871 253 V HA 0.530 4.650 4.120 0.000 0.000 0.283 253 V C -1.039 174.595 176.094 -0.767 0.000 1.422 253 V CA -0.750 61.244 62.300 -0.510 0.000 0.943 253 V CB 1.326 33.052 31.823 -0.162 0.000 1.125 253 V HN 1.030 nan 8.190 nan 0.000 0.440 254 A N 4.922 127.401 122.820 -0.568 0.000 2.306 254 A HA 1.039 5.359 4.320 0.000 0.000 0.330 254 A C -1.121 176.404 177.584 -0.099 0.000 1.146 254 A CA -0.315 51.550 52.037 -0.287 0.000 0.827 254 A CB 1.301 20.275 19.000 -0.043 0.000 1.178 254 A HN 0.705 nan 8.150 nan 0.000 0.490 255 L N -0.165 121.041 121.223 -0.028 0.000 2.223 255 L HA 0.419 4.759 4.340 0.000 0.000 0.243 255 L C 1.259 178.143 176.870 0.024 0.000 1.105 255 L CA -0.418 54.420 54.840 -0.003 0.000 0.943 255 L CB 0.797 42.858 42.059 0.004 0.000 1.542 255 L HN 0.878 nan 8.230 nan 0.000 0.437 256 D N 0.223 120.637 120.400 0.024 0.000 2.074 256 D HA 0.018 4.658 4.640 0.000 0.000 0.221 256 D C 0.949 177.272 176.300 0.038 0.000 0.972 256 D CA 0.873 54.892 54.000 0.031 0.000 0.901 256 D CB -0.940 39.875 40.800 0.025 0.000 1.047 256 D HN 0.676 nan 8.370 nan 0.000 0.453 257 G N 1.448 110.269 108.800 0.034 0.000 2.561 257 G HA2 -0.315 3.645 3.960 0.000 0.000 0.528 257 G HA3 -0.315 3.645 3.960 0.000 0.000 0.528 257 G C 0.488 175.413 174.900 0.042 0.000 1.334 257 G CA 1.071 46.194 45.100 0.038 0.000 0.911 257 G HN 0.790 nan 8.290 nan 0.000 0.538 258 N N -2.136 116.590 118.700 0.043 0.000 2.028 258 N HA 0.059 4.799 4.740 0.000 0.000 0.230 258 N C 0.424 175.963 175.510 0.049 0.000 1.354 258 N CA 0.099 53.175 53.050 0.044 0.000 0.855 258 N CB 0.641 39.150 38.487 0.037 0.000 1.111 258 N HN 0.577 nan 8.380 nan 0.000 0.480 259 I N 1.942 122.542 120.570 0.049 0.000 2.315 259 I HA 0.396 4.566 4.170 0.000 0.000 0.291 259 I C 0.419 176.569 176.117 0.054 0.000 1.006 259 I CA -0.912 60.418 61.300 0.051 0.000 1.265 259 I CB 1.603 39.631 38.000 0.047 0.000 1.387 259 I HN 0.004 nan 8.210 nan 0.000 0.475 260 G N 5.631 114.466 108.800 0.058 0.000 2.339 260 G HA2 0.401 4.361 3.960 0.000 0.000 0.287 260 G HA3 0.401 4.361 3.960 0.000 0.000 0.287 260 G C -0.718 174.192 174.900 0.018 0.000 1.163 260 G CA -0.173 44.959 45.100 0.052 0.000 0.872 260 G HN 0.648 nan 8.290 nan 0.000 0.464 261 C N 3.080 122.381 119.300 0.002 0.000 2.329 261 C HA 0.656 5.116 4.460 0.000 0.000 0.329 261 C C 0.387 175.314 174.990 -0.104 0.000 1.275 261 C CA -0.594 58.401 59.018 -0.039 0.000 1.726 261 C CB 0.574 28.300 27.740 -0.024 0.000 2.291 261 C HN 0.769 nan 8.230 nan 0.000 0.514 262 M N 4.773 124.289 119.600 -0.141 0.000 1.987 262 M HA 0.546 5.026 4.480 0.000 0.000 0.298 262 M C -1.576 174.630 176.300 -0.157 0.000 0.892 262 M CA 0.019 55.200 55.300 -0.198 0.000 0.885 262 M CB 0.366 32.777 32.600 -0.315 0.000 1.469 262 M HN 0.525 nan 8.290 nan 0.000 0.389 263 V N 3.627 123.440 119.914 -0.168 0.000 2.919 263 V HA 0.558 4.678 4.120 0.000 0.000 0.316 263 V C -0.350 175.673 176.094 -0.119 0.000 1.077 263 V CA -0.921 61.308 62.300 -0.117 0.000 0.977 263 V CB 2.315 34.076 31.823 -0.103 0.000 1.039 263 V HN 0.851 nan 8.190 nan 0.000 0.441 264 N N 1.936 120.603 118.700 -0.056 0.000 2.469 264 N HA 0.625 5.365 4.740 0.000 0.000 0.253 264 N C -0.294 175.202 175.510 -0.024 0.000 0.970 264 N CA 0.143 53.171 53.050 -0.036 0.000 0.940 264 N CB 1.586 40.074 38.487 0.001 0.000 1.128 264 N HN 1.247 nan 8.380 nan 0.000 0.503 265 G N 0.385 109.166 108.800 -0.031 0.000 3.326 265 G HA2 0.267 4.227 3.960 0.000 0.000 0.681 265 G HA3 0.267 4.227 3.960 0.000 0.000 0.681 265 G C 0.469 175.376 174.900 0.012 0.000 1.255 265 G CA -0.310 44.787 45.100 -0.005 0.000 0.976 265 G HN 0.771 nan 8.290 nan 0.000 0.563 266 A N 1.307 124.179 122.820 0.087 0.000 1.933 266 A HA 0.257 4.577 4.320 0.000 0.000 0.218 266 A C 2.742 180.449 177.584 0.205 0.000 1.175 266 A CA 2.767 54.950 52.037 0.242 0.000 0.628 266 A CB -0.713 18.446 19.000 0.265 0.000 0.814 266 A HN 2.220 nan 8.150 nan 0.000 0.444 267 G N -0.317 108.540 108.800 0.095 0.000 2.433 267 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 267 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 267 G C 1.451 176.380 174.900 0.049 0.000 1.186 267 G CA 1.119 46.255 45.100 0.060 0.000 0.779 267 G HN 0.436 nan 8.290 nan 0.000 0.543 268 L N 1.486 122.720 121.223 0.017 0.000 2.127 268 L HA 0.112 4.452 4.340 0.000 0.000 0.211 268 L C 3.067 179.949 176.870 0.020 0.000 1.089 268 L CA 1.811 56.654 54.840 0.005 0.000 0.757 268 L CB -0.755 41.296 42.059 -0.014 0.000 0.899 268 L HN 0.271 nan 8.230 nan 0.000 0.434 269 A N -0.728 122.102 122.820 0.017 0.000 1.845 269 A HA -0.264 4.056 4.320 0.000 0.000 0.215 269 A C 2.276 179.927 177.584 0.112 0.000 1.195 269 A CA 2.263 54.286 52.037 -0.023 0.000 0.616 269 A CB -0.567 18.286 19.000 -0.244 0.000 0.832 269 A HN 0.476 nan 8.150 nan 0.000 0.443 270 M N -0.556 119.175 119.600 0.219 0.000 2.213 270 M HA -0.102 4.378 4.480 0.000 0.000 0.263 270 M C 2.241 178.593 176.300 0.087 0.000 1.062 270 M CA 1.322 56.725 55.300 0.173 0.000 1.105 270 M CB -0.552 32.123 32.600 0.126 0.000 1.385 270 M HN 0.536 nan 8.290 nan 0.000 0.417 271 G N -0.443 108.395 108.800 0.065 0.000 2.408 271 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 271 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 271 G C 1.481 176.406 174.900 0.043 0.000 1.150 271 G CA 1.305 46.429 45.100 0.040 0.000 0.776 271 G HN 0.348 nan 8.290 nan 0.000 0.542 272 T N 1.251 115.832 114.554 0.045 0.000 2.701 272 T HA -0.071 4.279 4.350 0.000 0.000 0.263 272 T C 2.545 177.274 174.700 0.049 0.000 1.040 272 T CA 1.353 63.480 62.100 0.044 0.000 1.147 272 T CB -0.224 68.660 68.868 0.026 0.000 0.865 272 T HN 0.181 nan 8.240 nan 0.000 0.426 273 M N 1.056 120.688 119.600 0.054 0.000 2.082 273 M HA -0.161 4.319 4.480 0.000 0.000 0.258 273 M C 2.117 178.443 176.300 0.042 0.000 1.069 273 M CA 1.704 57.038 55.300 0.056 0.000 1.102 273 M CB -0.539 32.110 32.600 0.081 0.000 1.336 273 M HN 0.093 nan 8.290 nan 0.000 0.404 274 D N 0.463 120.884 120.400 0.036 0.000 2.116 274 D HA -0.180 4.460 4.640 0.000 0.000 0.193 274 D C 1.764 178.061 176.300 -0.004 0.000 0.998 274 D CA 1.265 55.273 54.000 0.013 0.000 0.836 274 D CB -0.274 40.532 40.800 0.011 0.000 0.951 274 D HN 0.384 nan 8.370 nan 0.000 0.449 275 I N -0.199 120.379 120.570 0.013 0.000 2.546 275 I HA -0.183 3.987 4.170 0.000 0.000 0.255 275 I C 1.794 177.942 176.117 0.052 0.000 1.163 275 I CA 0.586 61.890 61.300 0.007 0.000 1.457 275 I CB 0.223 38.264 38.000 0.068 0.000 1.092 275 I HN -0.132 nan 8.210 nan 0.000 0.434 276 V N 0.976 120.935 119.914 0.075 0.000 2.270 276 V HA -0.270 3.850 4.120 0.000 0.000 0.245 276 V C 2.204 178.339 176.094 0.067 0.000 1.043 276 V CA 1.876 64.237 62.300 0.100 0.000 1.014 276 V CB -0.585 31.282 31.823 0.073 0.000 0.645 276 V HN 0.361 nan 8.190 nan 0.000 0.447 277 K N -0.418 119.999 120.400 0.030 0.000 2.569 277 K HA -0.026 4.294 4.320 0.000 0.000 0.193 277 K C 1.519 178.105 176.600 -0.023 0.000 1.026 277 K CA 0.269 56.564 56.287 0.013 0.000 1.093 277 K CB 0.050 32.557 32.500 0.012 0.000 0.849 277 K HN 0.320 nan 8.250 nan 0.000 0.509 278 L N -0.190 120.987 121.223 -0.075 0.000 2.470 278 L HA 0.103 4.443 4.340 0.000 0.000 0.219 278 L C 0.452 177.183 176.870 -0.232 0.000 1.071 278 L CA 0.859 55.590 54.840 -0.182 0.000 0.850 278 L CB 0.357 42.244 42.059 -0.288 0.000 1.040 278 L HN 0.180 nan 8.230 nan 0.000 0.475 279 H N 0.170 119.249 119.070 0.015 0.000 2.540 279 H HA 0.506 5.062 4.556 0.000 0.000 0.264 279 H C 1.131 176.467 175.328 0.014 0.000 1.427 279 H CA 0.310 56.366 56.048 0.014 0.000 1.103 279 H CB -0.375 29.396 29.762 0.015 0.000 1.572 279 H HN 0.406 nan 8.280 nan 0.000 0.511 280 G N 0.865 109.712 108.800 0.078 0.000 2.557 280 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 280 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 280 G C 0.598 175.531 174.900 0.056 0.000 1.162 280 G CA 0.212 45.347 45.100 0.057 0.000 0.964 280 G HN 1.030 nan 8.290 nan 0.000 0.541 281 G N -0.587 108.249 108.800 0.059 0.000 3.085 281 G HA2 0.304 4.264 3.960 0.000 0.000 0.455 281 G HA3 0.304 4.264 3.960 0.000 0.000 0.455 281 G C -0.275 174.650 174.900 0.042 0.000 1.592 281 G CA 1.465 46.597 45.100 0.054 0.000 1.083 281 G HN 1.901 nan 8.290 nan 0.000 0.574 282 E N 0.826 121.050 120.200 0.040 0.000 2.343 282 E HA 0.481 4.831 4.350 0.000 0.000 0.260 282 E C -2.303 174.320 176.600 0.039 0.000 0.908 282 E CA -1.988 54.434 56.400 0.035 0.000 0.814 282 E CB 1.835 31.554 29.700 0.032 0.000 1.302 282 E HN 0.371 nan 8.360 nan 0.000 0.408 283 P HA 0.012 nan 4.420 nan 0.000 0.260 283 P C 0.023 177.350 177.300 0.046 0.000 1.207 283 P CA 0.182 63.309 63.100 0.045 0.000 0.780 283 P CB 1.212 32.940 31.700 0.047 0.000 0.789 284 A N 4.009 126.861 122.820 0.053 0.000 2.169 284 A HA 0.012 4.332 4.320 0.000 0.000 0.212 284 A C 0.947 178.572 177.584 0.069 0.000 1.153 284 A CA 0.660 52.734 52.037 0.061 0.000 0.756 284 A CB -0.441 18.602 19.000 0.071 0.000 0.813 284 A HN 0.767 nan 8.150 nan 0.000 0.471 285 N N -2.519 116.220 118.700 0.065 0.000 3.465 285 N HA 0.203 4.943 4.740 0.000 0.000 0.244 285 N C -1.510 174.053 175.510 0.088 0.000 1.454 285 N CA -0.553 52.527 53.050 0.050 0.000 0.865 285 N CB 0.282 38.838 38.487 0.115 0.000 1.439 285 N HN 0.196 nan 8.380 nan 0.000 0.480 286 F N 1.253 121.132 119.950 -0.118 0.000 2.553 286 F HA 0.657 5.184 4.527 0.000 0.000 0.335 286 F C -1.667 174.108 175.800 -0.042 0.000 1.148 286 F CA -0.818 57.137 58.000 -0.076 0.000 0.963 286 F CB 0.906 39.847 39.000 -0.097 0.000 1.217 286 F HN 0.499 nan 8.300 nan 0.000 0.441 287 L N 6.759 127.671 121.223 -0.517 0.000 2.404 287 L HA 0.415 4.755 4.340 0.000 0.000 0.272 287 L C -1.685 174.871 176.870 -0.524 0.000 0.980 287 L CA -0.211 54.436 54.840 -0.321 0.000 0.836 287 L CB 1.331 43.365 42.059 -0.041 0.000 1.238 287 L HN 0.751 nan 8.230 nan 0.000 0.408 288 D N 4.215 124.322 120.400 -0.488 0.000 2.443 288 D HA 0.211 4.851 4.640 0.000 0.000 0.221 288 D C 1.185 177.414 176.300 -0.117 0.000 1.097 288 D CA -0.420 53.389 54.000 -0.318 0.000 0.865 288 D CB 1.344 42.020 40.800 -0.205 0.000 1.034 288 D HN 0.358 nan 8.370 nan 0.000 0.511 289 V N 4.067 123.917 119.914 -0.107 0.000 2.250 289 V HA -0.109 4.011 4.120 0.000 0.000 0.253 289 V C 2.086 178.178 176.094 -0.005 0.000 1.065 289 V CA 2.272 64.540 62.300 -0.052 0.000 1.039 289 V CB -1.055 30.736 31.823 -0.054 0.000 0.647 289 V HN 0.952 nan 8.190 nan 0.000 0.446 290 G N -2.915 105.884 108.800 -0.002 0.000 2.205 290 G HA2 0.151 4.111 3.960 0.000 0.000 0.180 290 G HA3 0.151 4.111 3.960 0.000 0.000 0.180 290 G C 1.053 175.967 174.900 0.023 0.000 1.004 290 G CA 0.589 45.702 45.100 0.022 0.000 0.670 290 G HN 1.577 nan 8.290 nan 0.000 0.496 291 G N -0.223 108.588 108.800 0.018 0.000 2.900 291 G HA2 -0.008 3.952 3.960 0.000 0.000 0.223 291 G HA3 -0.008 3.952 3.960 0.000 0.000 0.223 291 G C 2.003 176.921 174.900 0.030 0.000 1.293 291 G CA 1.332 46.447 45.100 0.025 0.000 0.792 291 G HN 1.983 nan 8.290 nan 0.000 0.527 292 G N 1.613 110.433 108.800 0.033 0.000 2.843 292 G HA2 0.421 4.381 3.960 0.000 0.000 0.205 292 G HA3 0.421 4.381 3.960 0.000 0.000 0.205 292 G C 1.069 175.994 174.900 0.041 0.000 1.160 292 G CA 1.262 46.384 45.100 0.037 0.000 0.819 292 G HN 1.952 nan 8.290 nan 0.000 0.516 293 A N 1.351 124.191 122.820 0.033 0.000 2.470 293 A HA 0.321 4.641 4.320 0.000 0.000 0.290 293 A C 1.331 178.934 177.584 0.032 0.000 1.120 293 A CA 1.021 53.074 52.037 0.027 0.000 1.013 293 A CB -0.911 18.097 19.000 0.013 0.000 0.914 293 A HN 0.639 nan 8.150 nan 0.000 0.525 294 T N -0.565 114.016 114.554 0.045 0.000 2.880 294 T HA 0.412 4.762 4.350 0.000 0.000 0.279 294 T C 1.202 175.924 174.700 0.037 0.000 0.990 294 T CA -0.098 62.030 62.100 0.046 0.000 0.938 294 T CB 1.051 69.958 68.868 0.066 0.000 1.206 294 T HN 0.500 nan 8.240 nan 0.000 0.573 295 K N 0.092 120.513 120.400 0.035 0.000 2.057 295 K HA -0.153 4.167 4.320 0.000 0.000 0.207 295 K C 1.901 178.505 176.600 0.008 0.000 1.049 295 K CA 1.577 57.879 56.287 0.025 0.000 0.931 295 K CB -0.202 32.311 32.500 0.022 0.000 0.714 295 K HN 0.595 nan 8.250 nan 0.000 0.440 296 E N 0.410 120.619 120.200 0.015 0.000 2.077 296 E HA -0.173 4.177 4.350 0.000 0.000 0.193 296 E C 1.976 178.497 176.600 -0.133 0.000 0.989 296 E CA 1.170 57.546 56.400 -0.040 0.000 0.800 296 E CB -0.183 29.570 29.700 0.087 0.000 0.746 296 E HN 0.231 nan 8.360 nan 0.000 0.452 297 R N 0.395 120.888 120.500 -0.011 0.000 2.091 297 R HA -0.115 4.225 4.340 0.000 0.000 0.238 297 R C 1.966 178.216 176.300 -0.083 0.000 1.136 297 R CA 1.219 57.310 56.100 -0.015 0.000 0.959 297 R CB -0.307 30.032 30.300 0.065 0.000 0.856 297 R HN 0.103 nan 8.270 nan 0.000 0.437 298 V N -0.207 119.681 119.914 -0.043 0.000 2.515 298 V HA -0.187 3.933 4.120 0.000 0.000 0.250 298 V C 1.954 178.070 176.094 0.036 0.000 1.058 298 V CA 2.215 64.502 62.300 -0.022 0.000 1.064 298 V CB -0.511 31.338 31.823 0.044 0.000 0.675 298 V HN 0.460 nan 8.190 nan 0.000 0.461 299 T N -0.961 113.584 114.554 -0.015 0.000 2.857 299 T HA -0.112 4.238 4.350 0.000 0.000 0.266 299 T C 1.895 176.528 174.700 -0.112 0.000 1.048 299 T CA 0.990 63.081 62.100 -0.015 0.000 1.139 299 T CB -0.128 68.691 68.868 -0.081 0.000 0.874 299 T HN 0.380 nan 8.240 nan 0.000 0.455 300 E N 1.235 121.260 120.200 -0.291 0.000 2.072 300 E HA -0.022 4.328 4.350 0.000 0.000 0.191 300 E C 2.601 179.048 176.600 -0.254 0.000 0.985 300 E CA 1.051 57.191 56.400 -0.433 0.000 0.801 300 E CB -0.309 28.891 29.700 -0.833 0.000 0.750 300 E HN 0.455 nan 8.360 nan 0.000 0.452 301 A N 0.468 123.167 122.820 -0.201 0.000 1.908 301 A HA -0.191 4.129 4.320 0.000 0.000 0.218 301 A C 2.025 179.482 177.584 -0.211 0.000 1.181 301 A CA 1.250 53.166 52.037 -0.202 0.000 0.627 301 A CB -0.795 18.069 19.000 -0.227 0.000 0.818 301 A HN 0.193 nan 8.150 nan 0.000 0.445 302 F N 0.235 120.108 119.950 -0.129 0.000 2.186 302 F HA -0.067 4.460 4.527 0.000 0.000 0.299 302 F C 2.286 178.014 175.800 -0.121 0.000 1.090 302 F CA 1.596 59.533 58.000 -0.105 0.000 1.307 302 F CB -0.190 38.756 39.000 -0.089 0.000 1.019 302 F HN 0.164 nan 8.300 nan 0.000 0.489 303 K N 0.210 120.631 120.400 0.036 0.000 1.991 303 K HA -0.182 4.138 4.320 0.000 0.000 0.212 303 K C 2.095 178.635 176.600 -0.100 0.000 1.049 303 K CA 1.910 58.172 56.287 -0.043 0.000 0.932 303 K CB -0.556 31.882 32.500 -0.104 0.000 0.717 303 K HN 0.219 nan 8.250 nan 0.000 0.441 304 I N 1.240 121.699 120.570 -0.185 0.000 2.208 304 I HA -0.309 3.861 4.170 0.000 0.000 0.245 304 I C 2.362 178.252 176.117 -0.379 0.000 1.097 304 I CA 1.409 62.510 61.300 -0.331 0.000 1.363 304 I CB -0.369 37.365 38.000 -0.443 0.000 1.051 304 I HN 0.180 nan 8.210 nan 0.000 0.413 305 I N 0.313 120.740 120.570 -0.238 0.000 2.315 305 I HA -0.249 3.921 4.170 0.000 0.000 0.248 305 I C 1.965 178.079 176.117 -0.006 0.000 1.117 305 I CA 1.370 62.615 61.300 -0.092 0.000 1.404 305 I CB -0.106 37.866 38.000 -0.046 0.000 1.071 305 I HN 0.226 nan 8.210 nan 0.000 0.419 306 L N 0.482 121.714 121.223 0.015 0.000 2.629 306 L HA 0.052 4.392 4.340 0.000 0.000 0.230 306 L C 2.223 179.095 176.870 0.002 0.000 1.151 306 L CA 0.082 54.945 54.840 0.039 0.000 0.924 306 L CB -0.157 41.949 42.059 0.077 0.000 1.137 306 L HN 0.263 nan 8.230 nan 0.000 0.457 307 S N -2.395 113.284 115.700 -0.036 0.000 2.489 307 S HA -0.087 4.383 4.470 0.000 0.000 0.228 307 S C 0.593 175.191 174.600 -0.002 0.000 0.995 307 S CA -0.045 58.134 58.200 -0.035 0.000 0.934 307 S CB -0.161 62.994 63.200 -0.074 0.000 0.771 307 S HN 0.426 nan 8.310 nan 0.000 0.522 308 D N 1.369 121.778 120.400 0.016 0.000 2.229 308 D HA 0.355 4.995 4.640 0.000 0.000 0.249 308 D C -0.320 176.005 176.300 0.041 0.000 1.027 308 D CA -0.493 53.535 54.000 0.047 0.000 0.923 308 D CB 1.516 42.368 40.800 0.087 0.000 1.174 308 D HN 0.201 nan 8.370 nan 0.000 0.443 309 D N 1.063 121.487 120.400 0.040 0.000 2.398 309 D HA 0.051 4.691 4.640 0.000 0.000 0.210 309 D C 0.667 176.988 176.300 0.036 0.000 1.094 309 D CA -0.220 53.800 54.000 0.033 0.000 0.839 309 D CB 0.410 41.225 40.800 0.025 0.000 0.963 309 D HN 0.167 nan 8.370 nan 0.000 0.506 310 K N 0.523 120.950 120.400 0.044 0.000 2.418 310 K HA 0.109 4.429 4.320 0.000 0.000 0.195 310 K C 0.399 177.026 176.600 0.046 0.000 1.035 310 K CA 0.041 56.354 56.287 0.043 0.000 1.003 310 K CB 0.044 32.572 32.500 0.047 0.000 0.793 310 K HN 0.144 nan 8.250 nan 0.000 0.494 311 V N 3.412 123.358 119.914 0.053 0.000 2.485 311 V HA 0.013 4.133 4.120 0.000 0.000 0.287 311 V C 1.243 177.366 176.094 0.048 0.000 1.022 311 V CA 0.391 62.725 62.300 0.058 0.000 1.067 311 V CB 0.683 32.549 31.823 0.071 0.000 0.967 311 V HN 0.121 nan 8.190 nan 0.000 0.479 312 K N 2.922 123.349 120.400 0.046 0.000 2.399 312 K HA 0.495 4.815 4.320 0.000 0.000 0.196 312 K C 0.309 176.933 176.600 0.040 0.000 1.103 312 K CA 0.623 56.932 56.287 0.037 0.000 0.986 312 K CB 1.431 33.949 32.500 0.031 0.000 0.952 312 K HN 0.757 nan 8.250 nan 0.000 0.541 313 A N 0.587 123.439 122.820 0.052 0.000 2.566 313 A HA 0.579 4.899 4.320 0.000 0.000 0.297 313 A C -1.262 176.370 177.584 0.080 0.000 1.059 313 A CA -0.577 51.496 52.037 0.060 0.000 0.691 313 A CB 1.608 20.635 19.000 0.046 0.000 1.282 313 A HN -0.137 nan 8.150 nan 0.000 0.401 314 V N 2.107 122.089 119.914 0.113 0.000 2.459 314 V HA 0.571 4.691 4.120 0.000 0.000 0.295 314 V C -0.794 175.357 176.094 0.095 0.000 1.029 314 V CA -0.540 61.837 62.300 0.129 0.000 0.874 314 V CB 1.482 33.479 31.823 0.290 0.000 0.985 314 V HN 0.850 nan 8.190 nan 0.000 0.438 315 L N 6.850 128.099 121.223 0.043 0.000 2.294 315 L HA 0.642 4.982 4.340 0.000 0.000 0.283 315 L C -0.493 176.372 176.870 -0.010 0.000 1.015 315 L CA 0.036 54.893 54.840 0.027 0.000 0.831 315 L CB 1.479 43.553 42.059 0.025 0.000 1.217 315 L HN 0.418 nan 8.230 nan 0.000 0.420 316 V N 5.122 125.037 119.914 0.002 0.000 2.427 316 V HA 0.501 4.621 4.120 0.000 0.000 0.286 316 V C -0.275 175.814 176.094 -0.008 0.000 1.034 316 V CA -0.528 61.753 62.300 -0.031 0.000 0.893 316 V CB 1.509 33.328 31.823 -0.007 0.000 0.982 316 V HN 0.841 nan 8.190 nan 0.000 0.452 317 N N 4.946 123.637 118.700 -0.015 0.000 2.648 317 N HA 0.351 5.091 4.740 0.000 0.000 0.261 317 N C -1.351 174.177 175.510 0.030 0.000 1.138 317 N CA -0.409 52.650 53.050 0.016 0.000 0.804 317 N CB 0.692 39.195 38.487 0.028 0.000 1.237 317 N HN 0.398 nan 8.380 nan 0.000 0.532 318 I N 3.407 123.997 120.570 0.033 0.000 2.330 318 I HA 0.336 4.506 4.170 0.000 0.000 0.286 318 I C -0.574 175.601 176.117 0.096 0.000 1.025 318 I CA -0.700 60.631 61.300 0.052 0.000 1.197 318 I CB -0.187 37.825 38.000 0.020 0.000 1.358 318 I HN 0.361 nan 8.210 nan 0.000 0.467 319 F N 5.766 125.709 119.950 -0.010 0.000 2.411 319 F HA 0.704 5.231 4.527 0.000 0.000 0.352 319 F C 0.830 176.629 175.800 -0.002 0.000 1.123 319 F CA 0.019 58.017 58.000 -0.004 0.000 1.044 319 F CB 1.043 40.042 39.000 -0.001 0.000 1.135 319 F HN 0.768 nan 8.300 nan 0.000 0.461 320 G N 3.085 112.091 108.800 0.343 0.000 2.645 320 G HA2 0.385 4.345 3.960 0.000 0.000 0.239 320 G HA3 0.385 4.345 3.960 0.000 0.000 0.239 320 G C -0.002 174.976 174.900 0.130 0.000 1.331 320 G CA -0.189 45.066 45.100 0.259 0.000 0.890 320 G HN 2.263 nan 8.290 nan 0.000 0.572 321 G N -2.785 106.073 108.800 0.097 0.000 2.331 321 G HA2 0.438 4.398 3.960 0.000 0.000 0.402 321 G HA3 0.438 4.398 3.960 0.000 0.000 0.402 321 G C 0.619 175.546 174.900 0.045 0.000 1.275 321 G CA 0.481 45.617 45.100 0.061 0.000 1.003 321 G HN 2.245 nan 8.290 nan 0.000 0.500 322 I N -2.179 118.412 120.570 0.035 0.000 4.057 322 I HA 0.535 4.705 4.170 0.000 0.000 0.334 322 I C 0.229 176.360 176.117 0.024 0.000 1.308 322 I CA -0.252 61.065 61.300 0.028 0.000 1.125 322 I CB 0.429 38.445 38.000 0.026 0.000 1.034 322 I HN 0.276 nan 8.210 nan 0.000 0.401 323 V N 1.971 121.899 119.914 0.024 0.000 2.581 323 V HA 0.433 4.553 4.120 0.000 0.000 0.303 323 V C 0.271 176.373 176.094 0.014 0.000 1.041 323 V CA -0.750 61.561 62.300 0.019 0.000 0.907 323 V CB 1.682 33.517 31.823 0.020 0.000 0.994 323 V HN 0.220 nan 8.190 nan 0.000 0.442 324 R N 1.398 121.903 120.500 0.009 0.000 2.537 324 R HA 0.123 4.463 4.340 0.000 0.000 0.280 324 R C 0.997 177.295 176.300 -0.002 0.000 1.058 324 R CA -0.369 55.732 56.100 0.001 0.000 1.057 324 R CB 0.223 30.523 30.300 0.000 0.000 0.973 324 R HN 0.878 nan 8.270 nan 0.000 0.438 325 C N 2.145 121.437 119.300 -0.012 0.000 2.396 325 C HA -0.210 4.250 4.460 0.000 0.000 0.279 325 C C 2.050 177.035 174.990 -0.010 0.000 1.229 325 C CA 1.666 60.674 59.018 -0.016 0.000 1.801 325 C CB -1.280 26.439 27.740 -0.035 0.000 2.050 325 C HN 0.950 nan 8.230 nan 0.000 0.491 326 D N 0.547 120.942 120.400 -0.008 0.000 2.117 326 D HA -0.124 4.516 4.640 0.000 0.000 0.198 326 D C 1.740 178.041 176.300 0.001 0.000 0.982 326 D CA 1.057 55.054 54.000 -0.005 0.000 0.828 326 D CB -0.640 40.157 40.800 -0.006 0.000 0.967 326 D HN 0.411 nan 8.370 nan 0.000 0.464 327 L N -0.094 121.131 121.223 0.003 0.000 2.141 327 L HA 0.006 4.346 4.340 0.000 0.000 0.209 327 L C 2.517 179.395 176.870 0.012 0.000 1.094 327 L CA 0.691 55.536 54.840 0.008 0.000 0.763 327 L CB -0.227 41.838 42.059 0.010 0.000 0.908 327 L HN 0.143 nan 8.230 nan 0.000 0.437 328 I N -0.561 120.016 120.570 0.011 0.000 2.286 328 I HA -0.246 3.924 4.170 0.000 0.000 0.245 328 I C 2.690 178.820 176.117 0.022 0.000 1.104 328 I CA 1.029 62.339 61.300 0.017 0.000 1.397 328 I CB -0.362 37.645 38.000 0.012 0.000 1.072 328 I HN 0.201 nan 8.210 nan 0.000 0.417 329 A N 0.287 123.116 122.820 0.015 0.000 1.972 329 A HA -0.222 4.098 4.320 0.000 0.000 0.219 329 A C 1.963 179.557 177.584 0.017 0.000 1.169 329 A CA 1.753 53.800 52.037 0.017 0.000 0.635 329 A CB -0.489 18.515 19.000 0.006 0.000 0.810 329 A HN 0.354 nan 8.150 nan 0.000 0.446 330 D N -0.252 120.155 120.400 0.012 0.000 2.097 330 D HA -0.101 4.539 4.640 0.000 0.000 0.197 330 D C 2.130 178.438 176.300 0.014 0.000 0.984 330 D CA 1.524 55.529 54.000 0.008 0.000 0.826 330 D CB -0.597 40.206 40.800 0.005 0.000 0.973 330 D HN 0.442 nan 8.370 nan 0.000 0.460 331 G N 1.112 109.926 108.800 0.024 0.000 2.450 331 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 331 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 331 G C 1.810 176.747 174.900 0.062 0.000 1.130 331 G CA 0.272 45.393 45.100 0.034 0.000 0.760 331 G HN 0.262 nan 8.290 nan 0.000 0.557 332 I N 0.234 120.851 120.570 0.078 0.000 2.252 332 I HA -0.089 4.081 4.170 0.000 0.000 0.245 332 I C 2.615 178.751 176.117 0.031 0.000 1.102 332 I CA 0.662 62.044 61.300 0.136 0.000 1.385 332 I CB -0.162 37.917 38.000 0.132 0.000 1.064 332 I HN 0.170 nan 8.210 nan 0.000 0.414 333 I N 0.633 121.204 120.570 0.001 0.000 2.133 333 I HA -0.173 3.997 4.170 0.000 0.000 0.238 333 I C 2.737 178.819 176.117 -0.058 0.000 1.074 333 I CA 1.637 62.914 61.300 -0.038 0.000 1.342 333 I CB -1.012 36.974 38.000 -0.024 0.000 1.053 333 I HN 0.222 nan 8.210 nan 0.000 0.404 334 G N 0.501 109.281 108.800 -0.033 0.000 2.475 334 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 334 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 334 G C 1.788 176.653 174.900 -0.058 0.000 1.125 334 G CA 1.000 46.077 45.100 -0.038 0.000 0.755 334 G HN 0.513 nan 8.290 nan 0.000 0.565 335 A N -0.064 122.723 122.820 -0.055 0.000 1.897 335 A HA 0.192 4.512 4.320 0.000 0.000 0.215 335 A C 2.566 180.011 177.584 -0.232 0.000 1.181 335 A CA 1.508 53.497 52.037 -0.079 0.000 0.620 335 A CB -0.527 18.512 19.000 0.066 0.000 0.821 335 A HN 0.230 nan 8.150 nan 0.000 0.443 336 V N -0.062 119.653 119.914 -0.331 0.000 2.392 336 V HA -0.256 3.864 4.120 0.000 0.000 0.249 336 V C 2.966 178.917 176.094 -0.239 0.000 1.059 336 V CA 1.986 64.035 62.300 -0.418 0.000 1.051 336 V CB -1.006 30.603 31.823 -0.357 0.000 0.658 336 V HN 0.618 nan 8.190 nan 0.000 0.455 337 A N -0.553 122.172 122.820 -0.158 0.000 1.855 337 A HA -0.184 4.136 4.320 0.000 0.000 0.213 337 A C 2.268 179.794 177.584 -0.096 0.000 1.195 337 A CA 1.569 53.541 52.037 -0.108 0.000 0.610 337 A CB -0.451 18.503 19.000 -0.077 0.000 0.837 337 A HN 0.580 nan 8.150 nan 0.000 0.444 338 E N -0.069 120.077 120.200 -0.090 0.000 2.007 338 E HA -0.146 4.205 4.350 0.000 0.000 0.194 338 E C 1.515 178.068 176.600 -0.080 0.000 0.999 338 E CA 1.710 58.066 56.400 -0.072 0.000 0.811 338 E CB -0.168 29.495 29.700 -0.061 0.000 0.762 338 E HN 0.222 nan 8.360 nan 0.000 0.450 339 V N 0.848 120.702 119.914 -0.101 0.000 3.383 339 V HA -0.061 4.059 4.120 0.000 0.000 0.272 339 V C 1.386 177.418 176.094 -0.103 0.000 1.181 339 V CA 1.026 63.269 62.300 -0.095 0.000 1.171 339 V CB -0.983 30.782 31.823 -0.097 0.000 0.800 339 V HN 0.641 nan 8.190 nan 0.000 0.515 340 G N 0.793 109.526 108.800 -0.112 0.000 2.341 340 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 340 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 340 G C 0.255 175.085 174.900 -0.117 0.000 1.021 340 G CA 0.345 45.385 45.100 -0.100 0.000 0.905 340 G HN 0.475 nan 8.290 nan 0.000 0.508 341 V N -0.040 119.764 119.914 -0.184 0.000 2.780 341 V HA -0.052 4.068 4.120 0.000 0.000 0.301 341 V C 0.917 176.935 176.094 -0.127 0.000 1.168 341 V CA 1.526 63.706 62.300 -0.201 0.000 1.305 341 V CB 0.203 31.791 31.823 -0.390 0.000 0.858 341 V HN 0.665 nan 8.190 nan 0.000 0.502 342 N N 3.004 121.656 118.700 -0.079 0.000 2.598 342 N HA 0.458 5.198 4.740 0.000 0.000 0.309 342 N C -0.793 174.698 175.510 -0.031 0.000 1.645 342 N CA -0.299 52.721 53.050 -0.051 0.000 0.936 342 N CB 1.178 39.645 38.487 -0.035 0.000 1.323 342 N HN 0.598 nan 8.380 nan 0.000 0.497 343 V N -3.817 116.076 119.914 -0.035 0.000 3.087 343 V HA 0.743 4.863 4.120 0.000 0.000 0.306 343 V C -2.866 173.224 176.094 -0.006 0.000 1.187 343 V CA -2.336 59.960 62.300 -0.006 0.000 0.999 343 V CB 2.652 34.490 31.823 0.025 0.000 1.049 343 V HN -0.060 nan 8.190 nan 0.000 0.431 344 P HA 0.305 nan 4.420 nan 0.000 0.276 344 P C -0.622 176.699 177.300 0.034 0.000 1.253 344 P CA 0.106 63.212 63.100 0.010 0.000 0.766 344 P CB 1.438 33.145 31.700 0.012 0.000 0.845 345 V N 5.047 124.982 119.914 0.035 0.000 2.435 345 V HA 0.233 4.353 4.120 0.000 0.000 0.290 345 V C 0.408 176.539 176.094 0.061 0.000 1.030 345 V CA -0.598 61.750 62.300 0.081 0.000 0.881 345 V CB 2.109 33.997 31.823 0.109 0.000 0.983 345 V HN 0.276 nan 8.190 nan 0.000 0.445 346 V N 6.049 126.003 119.914 0.066 0.000 2.305 346 V HA 0.337 4.457 4.120 0.000 0.000 0.275 346 V C 0.054 176.174 176.094 0.044 0.000 1.020 346 V CA -0.453 61.872 62.300 0.042 0.000 0.811 346 V CB 1.427 33.267 31.823 0.029 0.000 1.031 346 V HN 0.629 nan 8.190 nan 0.000 0.439 347 V N 4.641 124.580 119.914 0.041 0.000 3.083 347 V HA 0.569 4.689 4.120 0.000 0.000 0.306 347 V C 0.546 176.649 176.094 0.015 0.000 1.077 347 V CA -0.620 61.701 62.300 0.034 0.000 1.073 347 V CB 1.557 33.404 31.823 0.038 0.000 1.081 347 V HN 0.740 nan 8.190 nan 0.000 0.474 348 R N 2.810 123.316 120.500 0.009 0.000 2.818 348 R HA 0.371 4.711 4.340 0.000 0.000 0.258 348 R C -1.358 174.932 176.300 -0.017 0.000 1.797 348 R CA -0.308 55.791 56.100 -0.002 0.000 1.532 348 R CB 0.439 30.747 30.300 0.012 0.000 1.413 348 R HN 0.701 nan 8.270 nan 0.000 0.622 349 L N 1.677 122.880 121.223 -0.033 0.000 2.417 349 L HA 0.386 4.726 4.340 0.000 0.000 0.268 349 L C 0.469 177.264 176.870 -0.124 0.000 1.158 349 L CA 0.161 54.967 54.840 -0.057 0.000 0.819 349 L CB 0.776 42.809 42.059 -0.044 0.000 1.112 349 L HN 0.237 nan 8.230 nan 0.000 0.458 350 E N 0.891 120.980 120.200 -0.186 0.000 2.335 350 E HA 0.598 4.948 4.350 0.000 0.000 0.280 350 E C -0.236 176.158 176.600 -0.343 0.000 0.918 350 E CA 0.275 56.449 56.400 -0.376 0.000 0.765 350 E CB 2.294 31.535 29.700 -0.764 0.000 1.218 350 E HN 0.747 nan 8.360 nan 0.000 0.425 351 G N 3.219 111.837 108.800 -0.302 0.000 2.358 351 G HA2 -0.202 3.758 3.960 0.000 0.000 0.198 351 G HA3 -0.202 3.758 3.960 0.000 0.000 0.198 351 G C -0.452 174.393 174.900 -0.091 0.000 1.220 351 G CA -0.632 44.368 45.100 -0.165 0.000 1.187 351 G HN 0.448 nan 8.290 nan 0.000 0.544 352 N N 2.671 121.343 118.700 -0.046 0.000 2.356 352 N HA 0.167 4.907 4.740 0.000 0.000 0.252 352 N C 1.278 176.767 175.510 -0.035 0.000 1.241 352 N CA 1.074 54.106 53.050 -0.030 0.000 0.861 352 N CB -0.021 38.458 38.487 -0.013 0.000 1.075 352 N HN 0.954 nan 8.380 nan 0.000 0.461 353 N N 1.047 119.729 118.700 -0.030 0.000 2.730 353 N HA -0.305 4.435 4.740 0.000 0.000 0.266 353 N C 0.177 175.667 175.510 -0.035 0.000 0.949 353 N CA 0.753 53.786 53.050 -0.028 0.000 0.829 353 N CB -1.053 37.423 38.487 -0.018 0.000 0.916 353 N HN 0.560 nan 8.380 nan 0.000 0.558 354 A N -0.245 122.544 122.820 -0.051 0.000 2.172 354 A HA -0.149 4.171 4.320 0.000 0.000 0.216 354 A C 2.036 179.594 177.584 -0.044 0.000 1.154 354 A CA 0.932 52.934 52.037 -0.058 0.000 0.701 354 A CB 0.051 18.996 19.000 -0.092 0.000 0.789 354 A HN 0.511 nan 8.150 nan 0.000 0.465 355 E N 0.018 120.195 120.200 -0.037 0.000 2.001 355 E HA -0.180 4.170 4.350 0.000 0.000 0.193 355 E C 1.973 178.560 176.600 -0.022 0.000 0.994 355 E CA 1.197 57.580 56.400 -0.028 0.000 0.815 355 E CB -1.106 28.579 29.700 -0.025 0.000 0.770 355 E HN 0.498 nan 8.360 nan 0.000 0.453 356 L N 1.606 122.817 121.223 -0.019 0.000 2.043 356 L HA -0.061 4.279 4.340 0.000 0.000 0.212 356 L C 2.151 179.012 176.870 -0.014 0.000 1.075 356 L CA 2.521 57.352 54.840 -0.015 0.000 0.752 356 L CB -1.148 40.903 42.059 -0.012 0.000 0.891 356 L HN 0.189 nan 8.230 nan 0.000 0.432 357 G N -0.932 107.858 108.800 -0.016 0.000 2.459 357 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 357 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 357 G C 1.626 176.519 174.900 -0.013 0.000 1.183 357 G CA 1.016 46.108 45.100 -0.013 0.000 0.776 357 G HN 0.687 nan 8.290 nan 0.000 0.552 358 A N 0.453 123.262 122.820 -0.017 0.000 1.986 358 A HA -0.082 4.238 4.320 0.000 0.000 0.220 358 A C 2.207 179.784 177.584 -0.012 0.000 1.171 358 A CA 2.275 54.303 52.037 -0.015 0.000 0.640 358 A CB -0.383 18.604 19.000 -0.021 0.000 0.811 358 A HN 0.447 nan 8.150 nan 0.000 0.451 359 K N -0.191 120.202 120.400 -0.012 0.000 2.007 359 K HA -0.084 4.236 4.320 0.000 0.000 0.206 359 K C 1.929 178.523 176.600 -0.009 0.000 1.047 359 K CA 1.325 57.606 56.287 -0.011 0.000 0.937 359 K CB -0.184 32.309 32.500 -0.011 0.000 0.718 359 K HN 0.394 nan 8.250 nan 0.000 0.438 360 K N 0.598 120.993 120.400 -0.009 0.000 2.228 360 K HA -0.167 4.153 4.320 0.000 0.000 0.205 360 K C 1.913 178.509 176.600 -0.008 0.000 1.045 360 K CA 1.294 57.577 56.287 -0.008 0.000 0.931 360 K CB -0.123 32.373 32.500 -0.006 0.000 0.727 360 K HN 0.246 nan 8.250 nan 0.000 0.458 361 L N -0.399 120.820 121.223 -0.007 0.000 2.341 361 L HA -0.026 4.314 4.340 0.000 0.000 0.214 361 L C 2.387 179.252 176.870 -0.009 0.000 1.115 361 L CA 0.366 55.202 54.840 -0.006 0.000 0.820 361 L CB -0.282 41.777 42.059 -0.000 0.000 0.944 361 L HN 0.158 nan 8.230 nan 0.000 0.452 362 A N -0.240 122.575 122.820 -0.009 0.000 1.903 362 A HA -0.118 4.202 4.320 0.000 0.000 0.213 362 A C 1.778 179.355 177.584 -0.011 0.000 1.185 362 A CA 1.098 53.130 52.037 -0.010 0.000 0.628 362 A CB -0.203 18.791 19.000 -0.010 0.000 0.830 362 A HN 0.279 nan 8.150 nan 0.000 0.446 363 D N 0.471 120.865 120.400 -0.011 0.000 2.347 363 D HA -0.074 4.566 4.640 0.000 0.000 0.215 363 D C 2.226 178.518 176.300 -0.013 0.000 0.976 363 D CA 1.176 55.169 54.000 -0.011 0.000 0.884 363 D CB -0.117 40.676 40.800 -0.010 0.000 0.915 363 D HN 0.576 nan 8.370 nan 0.000 0.526 364 S N -0.054 115.637 115.700 -0.015 0.000 2.359 364 S HA -0.068 4.402 4.470 0.000 0.000 0.224 364 S C 1.953 176.541 174.600 -0.021 0.000 1.035 364 S CA 1.778 59.967 58.200 -0.019 0.000 1.018 364 S CB -0.221 62.966 63.200 -0.021 0.000 0.876 364 S HN 0.362 nan 8.310 nan 0.000 0.448 365 G N 1.598 110.386 108.800 -0.021 0.000 2.604 365 G HA2 -0.207 3.754 3.960 0.000 0.000 0.205 365 G HA3 -0.207 3.754 3.960 0.000 0.000 0.205 365 G C 0.104 174.989 174.900 -0.026 0.000 1.186 365 G CA -0.239 44.848 45.100 -0.021 0.000 0.753 365 G HN 0.631 nan 8.290 nan 0.000 0.526 366 L N 1.413 122.616 121.223 -0.034 0.000 2.613 366 L HA 0.042 4.382 4.340 0.000 0.000 0.304 366 L C 1.134 177.982 176.870 -0.037 0.000 1.266 366 L CA 0.445 55.258 54.840 -0.044 0.000 0.868 366 L CB 0.069 42.092 42.059 -0.060 0.000 1.111 366 L HN 0.335 nan 8.230 nan 0.000 0.515 367 N N 3.158 121.834 118.700 -0.039 0.000 3.117 367 N HA 0.088 4.828 4.740 0.000 0.000 0.323 367 N C -0.545 174.950 175.510 -0.025 0.000 1.245 367 N CA 0.269 53.302 53.050 -0.029 0.000 1.191 367 N CB -0.595 37.875 38.487 -0.028 0.000 1.451 367 N HN 0.433 nan 8.380 nan 0.000 0.555 368 I N 3.339 123.896 120.570 -0.021 0.000 2.388 368 I HA 0.196 4.366 4.170 0.000 0.000 0.281 368 I C 0.189 176.306 176.117 -0.000 0.000 1.046 368 I CA -0.894 60.401 61.300 -0.009 0.000 1.187 368 I CB 0.504 38.497 38.000 -0.013 0.000 1.351 368 I HN -0.022 nan 8.210 nan 0.000 0.472 369 I N 3.773 124.347 120.570 0.006 0.000 2.882 369 I HA 0.295 4.465 4.170 0.000 0.000 0.286 369 I C 0.837 176.958 176.117 0.007 0.000 1.139 369 I CA -0.348 60.954 61.300 0.004 0.000 1.379 369 I CB 0.497 38.500 38.000 0.004 0.000 1.410 369 I HN 0.548 nan 8.210 nan 0.000 0.594 370 A N 3.796 126.617 122.820 0.001 0.000 3.030 370 A HA 0.697 5.017 4.320 0.000 0.000 0.335 370 A C 0.348 177.928 177.584 -0.006 0.000 1.089 370 A CA -0.527 51.509 52.037 -0.001 0.000 0.807 370 A CB -0.026 18.971 19.000 -0.005 0.000 1.099 370 A HN 0.923 nan 8.150 nan 0.000 0.474 371 A N 1.685 124.502 122.820 -0.004 0.000 2.507 371 A HA 0.430 4.750 4.320 0.000 0.000 0.235 371 A C 0.318 177.894 177.584 -0.013 0.000 1.070 371 A CA 0.328 52.360 52.037 -0.009 0.000 0.768 371 A CB 0.031 19.027 19.000 -0.007 0.000 1.011 371 A HN 0.648 nan 8.150 nan 0.000 0.502 372 K N 1.356 121.747 120.400 -0.015 0.000 2.414 372 K HA 0.546 4.866 4.320 0.000 0.000 0.251 372 K C 0.017 176.609 176.600 -0.013 0.000 1.037 372 K CA 0.327 56.603 56.287 -0.017 0.000 0.980 372 K CB 1.008 33.498 32.500 -0.017 0.000 1.280 372 K HN 1.589 nan 8.250 nan 0.000 0.451 373 G N 1.808 110.601 108.800 -0.010 0.000 2.697 373 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 373 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 373 G C 0.091 175.002 174.900 0.018 0.000 1.179 373 G CA -1.009 44.094 45.100 0.005 0.000 0.765 373 G HN 0.354 nan 8.290 nan 0.000 0.649 374 L N 1.480 122.729 121.223 0.043 0.000 1.956 374 L HA -0.122 4.218 4.340 0.000 0.000 0.216 374 L C 3.162 180.064 176.870 0.053 0.000 1.073 374 L CA 3.438 58.315 54.840 0.061 0.000 0.762 374 L CB -1.659 40.453 42.059 0.088 0.000 0.889 374 L HN 0.933 nan 8.230 nan 0.000 0.433 375 T N -0.479 114.112 114.554 0.061 0.000 2.653 375 T HA -0.276 4.074 4.350 0.000 0.000 0.268 375 T C 1.491 176.139 174.700 -0.087 0.000 1.035 375 T CA 1.857 63.985 62.100 0.046 0.000 1.154 375 T CB -0.420 68.478 68.868 0.050 0.000 0.862 375 T HN 0.442 nan 8.240 nan 0.000 0.441 376 D N 1.292 121.659 120.400 -0.055 0.000 2.077 376 D HA -0.059 4.581 4.640 0.000 0.000 0.193 376 D C 2.345 178.606 176.300 -0.065 0.000 0.989 376 D CA 1.556 55.512 54.000 -0.072 0.000 0.831 376 D CB -0.620 40.157 40.800 -0.038 0.000 0.979 376 D HN 0.304 nan 8.370 nan 0.000 0.449 377 A N 0.466 123.271 122.820 -0.026 0.000 2.009 377 A HA -0.141 4.179 4.320 0.000 0.000 0.222 377 A C 2.286 179.865 177.584 -0.007 0.000 1.175 377 A CA 2.738 54.770 52.037 -0.008 0.000 0.651 377 A CB -1.201 17.806 19.000 0.011 0.000 0.815 377 A HN 0.414 nan 8.150 nan 0.000 0.459 378 A N -0.743 122.068 122.820 -0.015 0.000 1.821 378 A HA -0.200 4.120 4.320 0.000 0.000 0.215 378 A C 2.008 179.564 177.584 -0.047 0.000 1.214 378 A CA 1.623 53.669 52.037 0.014 0.000 0.608 378 A CB -0.946 18.125 19.000 0.118 0.000 0.862 378 A HN 0.602 nan 8.150 nan 0.000 0.448 379 Q N -0.557 119.127 119.800 -0.194 0.000 2.182 379 Q HA -0.332 4.008 4.340 0.000 0.000 0.213 379 Q C 2.265 178.229 176.000 -0.061 0.000 1.000 379 Q CA 2.193 57.901 55.803 -0.159 0.000 0.889 379 Q CB -0.378 28.227 28.738 -0.221 0.000 0.932 379 Q HN 0.761 nan 8.270 nan 0.000 0.415 380 Q N -0.097 119.673 119.800 -0.050 0.000 2.119 380 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 380 Q C 2.420 178.419 176.000 -0.002 0.000 0.972 380 Q CA 1.675 57.465 55.803 -0.022 0.000 0.847 380 Q CB -0.085 28.642 28.738 -0.018 0.000 0.903 380 Q HN 0.507 nan 8.270 nan 0.000 0.433 381 V N -2.832 117.086 119.914 0.007 0.000 2.548 381 V HA -0.115 4.005 4.120 0.000 0.000 0.249 381 V C 2.113 178.223 176.094 0.026 0.000 1.055 381 V CA 1.085 63.399 62.300 0.023 0.000 1.065 381 V CB -0.718 31.124 31.823 0.033 0.000 0.681 381 V HN 0.058 nan 8.190 nan 0.000 0.462 382 V N 1.277 121.207 119.914 0.026 0.000 2.343 382 V HA -0.138 3.982 4.120 0.000 0.000 0.247 382 V C 3.125 179.233 176.094 0.023 0.000 1.051 382 V CA 2.179 64.500 62.300 0.034 0.000 1.036 382 V CB -1.323 30.529 31.823 0.049 0.000 0.654 382 V HN 0.660 nan 8.190 nan 0.000 0.451 383 A N 0.317 123.144 122.820 0.012 0.000 1.855 383 A HA -0.060 4.260 4.320 0.000 0.000 0.215 383 A C 2.390 179.980 177.584 0.010 0.000 1.191 383 A CA 1.800 53.841 52.037 0.008 0.000 0.613 383 A CB -0.940 18.059 19.000 -0.002 0.000 0.829 383 A HN 0.589 nan 8.150 nan 0.000 0.442 384 A N -0.354 122.473 122.820 0.011 0.000 2.186 384 A HA 0.063 4.383 4.320 0.000 0.000 0.219 384 A C 1.948 179.542 177.584 0.016 0.000 1.159 384 A CA 2.052 54.097 52.037 0.013 0.000 0.680 384 A CB -0.814 18.195 19.000 0.015 0.000 0.787 384 A HN 1.162 nan 8.150 nan 0.000 0.467 385 V N -3.135 116.791 119.914 0.020 0.000 3.455 385 V HA 0.142 4.262 4.120 0.000 0.000 0.250 385 V C 0.873 176.979 176.094 0.019 0.000 1.230 385 V CA 0.377 62.690 62.300 0.022 0.000 1.105 385 V CB -0.743 31.097 31.823 0.028 0.000 0.850 385 V HN 0.498 nan 8.190 nan 0.000 0.461 386 E N 1.917 122.128 120.200 0.019 0.000 2.614 386 E HA 0.260 4.610 4.350 0.000 0.000 0.245 386 E C 1.064 177.672 176.600 0.014 0.000 1.039 386 E CA 1.269 57.679 56.400 0.017 0.000 0.948 386 E CB -0.149 29.561 29.700 0.016 0.000 0.937 386 E HN 0.750 nan 8.360 nan 0.000 0.498 387 G N 4.557 113.366 108.800 0.014 0.000 2.699 387 G HA2 -0.201 3.759 3.960 0.000 0.000 0.198 387 G HA3 -0.201 3.759 3.960 0.000 0.000 0.198 387 G C 0.241 175.148 174.900 0.012 0.000 1.033 387 G CA -0.013 45.094 45.100 0.011 0.000 0.728 387 G HN 0.518 nan 8.290 nan 0.000 0.484 388 K N 0.000 120.408 120.400 0.013 0.000 2.780 388 K HA 0.000 4.320 4.320 0.000 0.000 0.191 388 K CA 0.000 56.295 56.287 0.013 0.000 0.838 388 K CB 0.000 32.509 32.500 0.015 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543