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 3kqy_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.304 177.300 0.007 0.000 1.155 14 P CA 0.000 63.104 63.100 0.007 0.000 0.800 14 P CB 0.000 31.703 31.700 0.006 0.000 0.726 15 D N 0.360 120.762 120.400 0.003 0.000 2.344 15 D HA 0.386 5.026 4.640 -0.001 0.000 0.239 15 D C 0.797 177.093 176.300 -0.006 0.000 1.064 15 D CA 0.150 54.151 54.000 0.001 0.000 0.829 15 D CB 1.917 42.718 40.800 0.001 0.000 1.129 15 D HN 0.395 nan 8.370 nan 0.000 0.506 16 S N 2.226 117.921 115.700 -0.009 0.000 2.458 16 S HA 0.032 4.502 4.470 -0.001 0.000 0.223 16 S C 1.921 176.491 174.600 -0.050 0.000 1.019 16 S CA 0.529 58.710 58.200 -0.032 0.000 0.937 16 S CB 0.187 63.374 63.200 -0.021 0.000 0.788 16 S HN 0.406 nan 8.310 nan 0.000 0.511 17 A N 3.335 126.140 122.820 -0.025 0.000 1.883 17 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 17 A C 0.150 177.722 177.584 -0.020 0.000 1.186 17 A CA 1.605 53.631 52.037 -0.019 0.000 0.624 17 A CB -1.891 17.108 19.000 -0.001 0.000 0.822 17 A HN 0.526 nan 8.150 nan 0.000 0.444 18 P HA -0.101 nan 4.420 nan 0.000 0.214 18 P C 1.811 179.101 177.300 -0.017 0.000 1.163 18 P CA 1.756 64.851 63.100 -0.009 0.000 0.883 18 P CB -0.443 31.255 31.700 -0.005 0.000 0.788 19 G N -0.162 108.618 108.800 -0.033 0.000 2.446 19 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.217 19 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.217 19 G C 1.552 176.414 174.900 -0.064 0.000 1.168 19 G CA 0.769 45.845 45.100 -0.041 0.000 0.771 19 G HN 0.315 nan 8.290 nan 0.000 0.551 20 Q N 0.163 119.888 119.800 -0.125 0.000 2.124 20 Q HA -0.002 4.338 4.340 -0.001 0.000 0.202 20 Q C 2.957 178.947 176.000 -0.017 0.000 0.977 20 Q CA 1.244 56.959 55.803 -0.146 0.000 0.850 20 Q CB -0.257 28.365 28.738 -0.193 0.000 0.901 20 Q HN 0.498 nan 8.270 nan 0.000 0.429 21 A N 0.846 123.667 122.820 0.002 0.000 1.969 21 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 21 A C 2.239 179.848 177.584 0.043 0.000 1.169 21 A CA 1.342 53.401 52.037 0.037 0.000 0.635 21 A CB -0.579 18.440 19.000 0.031 0.000 0.810 21 A HN 0.387 nan 8.150 nan 0.000 0.445 22 A N -0.401 122.434 122.820 0.026 0.000 1.873 22 A HA 0.027 4.346 4.320 -0.001 0.000 0.215 22 A C 2.220 179.831 177.584 0.044 0.000 1.186 22 A CA 1.693 53.747 52.037 0.028 0.000 0.616 22 A CB -0.989 18.021 19.000 0.017 0.000 0.823 22 A HN 0.335 nan 8.150 nan 0.000 0.442 23 V N 0.054 120.002 119.914 0.056 0.000 2.220 23 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 23 V C 3.106 179.287 176.094 0.146 0.000 1.049 23 V CA 2.229 64.595 62.300 0.110 0.000 1.003 23 V CB -1.403 30.503 31.823 0.138 0.000 0.634 23 V HN 0.630 nan 8.190 nan 0.000 0.444 24 A N -0.534 122.334 122.820 0.079 0.000 1.917 24 A HA -0.310 4.010 4.320 -0.001 0.000 0.219 24 A C 2.575 180.292 177.584 0.221 0.000 1.182 24 A CA 2.677 54.797 52.037 0.139 0.000 0.633 24 A CB -0.931 18.194 19.000 0.209 0.000 0.819 24 A HN 0.556 nan 8.150 nan 0.000 0.448 25 S N -0.445 115.339 115.700 0.141 0.000 2.356 25 S HA -0.046 4.424 4.470 -0.001 0.000 0.223 25 S C 2.201 176.859 174.600 0.097 0.000 1.032 25 S CA 1.717 59.983 58.200 0.111 0.000 1.005 25 S CB -0.564 62.676 63.200 0.067 0.000 0.867 25 S HN 0.933 nan 8.310 nan 0.000 0.449 26 A N -0.121 122.731 122.820 0.053 0.000 1.902 26 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 26 A C 1.933 179.493 177.584 -0.039 0.000 1.181 26 A CA 1.541 53.556 52.037 -0.038 0.000 0.623 26 A CB -1.174 17.746 19.000 -0.134 0.000 0.818 26 A HN 0.731 nan 8.150 nan 0.000 0.443 27 Y N 0.003 120.355 120.300 0.087 0.000 2.571 27 Y HA -0.117 4.433 4.550 -0.000 0.000 0.294 27 Y C 2.344 178.361 175.900 0.197 0.000 1.141 27 Y CA 0.959 59.142 58.100 0.138 0.000 1.308 27 Y CB 0.168 38.665 38.460 0.061 0.000 1.002 27 Y HN 0.309 nan 8.280 nan 0.000 0.551 28 Q N -0.118 119.848 119.800 0.275 0.000 2.437 28 Q HA -0.094 4.246 4.340 -0.001 0.000 0.210 28 Q C 1.513 177.619 176.000 0.176 0.000 0.972 28 Q CA 1.069 57.001 55.803 0.214 0.000 0.903 28 Q CB -0.084 28.746 28.738 0.154 0.000 0.967 28 Q HN 0.460 nan 8.270 nan 0.000 0.486 29 R N -1.095 119.500 120.500 0.158 0.000 2.397 29 R HA 0.149 4.489 4.340 -0.001 0.000 0.241 29 R C -0.096 176.287 176.300 0.140 0.000 0.914 29 R CA -0.396 55.770 56.100 0.109 0.000 1.071 29 R CB 0.274 30.598 30.300 0.041 0.000 1.116 29 R HN 0.011 nan 8.270 nan 0.000 0.524 30 F N 2.527 122.521 119.950 0.075 0.000 2.571 30 F HA -0.019 4.508 4.527 -0.001 0.000 0.384 30 F C -0.072 175.797 175.800 0.115 0.000 1.058 30 F CA 0.363 58.425 58.000 0.105 0.000 1.200 30 F CB 0.390 39.544 39.000 0.256 0.000 1.077 30 F HN -0.041 nan 8.300 nan 0.000 0.558 31 E N 8.649 128.668 120.200 -0.301 0.000 2.073 31 E HA 0.158 4.508 4.350 -0.001 0.000 0.269 31 E C -1.879 174.561 176.600 -0.268 0.000 0.917 31 E CA -1.759 54.546 56.400 -0.158 0.000 0.757 31 E CB 1.210 30.861 29.700 -0.081 0.000 1.111 31 E HN 0.462 nan 8.360 nan 0.000 0.410 32 P HA -0.226 nan 4.420 nan 0.000 0.215 32 P C 1.252 178.619 177.300 0.112 0.000 1.157 32 P CA 1.038 64.229 63.100 0.152 0.000 0.874 32 P CB 0.309 32.168 31.700 0.264 0.000 0.790 33 R N -0.385 120.162 120.500 0.079 0.000 2.080 33 R HA -0.087 4.252 4.340 -0.001 0.000 0.236 33 R C 2.289 178.609 176.300 0.034 0.000 1.137 33 R CA 1.970 58.113 56.100 0.073 0.000 0.943 33 R CB -1.807 28.540 30.300 0.078 0.000 0.846 33 R HN 0.161 nan 8.270 nan 0.000 0.431 34 A N 0.239 123.061 122.820 0.002 0.000 1.908 34 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 34 A C 2.152 179.727 177.584 -0.014 0.000 1.181 34 A CA 1.618 53.646 52.037 -0.014 0.000 0.627 34 A CB -0.852 18.126 19.000 -0.036 0.000 0.818 34 A HN 0.468 nan 8.150 nan 0.000 0.445 35 Y N 0.391 120.592 120.300 -0.165 0.000 2.145 35 Y HA -0.149 4.401 4.550 -0.001 0.000 0.286 35 Y C 1.963 177.832 175.900 -0.052 0.000 1.145 35 Y CA 1.781 59.810 58.100 -0.118 0.000 1.148 35 Y CB -0.370 37.980 38.460 -0.183 0.000 0.981 35 Y HN 0.222 nan 8.280 nan 0.000 0.507 36 L N 0.074 121.239 121.223 -0.097 0.000 1.989 36 L HA -0.270 4.069 4.340 -0.001 0.000 0.211 36 L C 2.768 179.495 176.870 -0.238 0.000 1.071 36 L CA 2.052 56.715 54.840 -0.294 0.000 0.749 36 L CB -0.659 41.092 42.059 -0.514 0.000 0.890 36 L HN 0.166 nan 8.230 nan 0.000 0.431 37 R N 0.356 120.803 120.500 -0.088 0.000 2.096 37 R HA -0.200 4.140 4.340 -0.001 0.000 0.240 37 R C 2.072 178.301 176.300 -0.118 0.000 1.139 37 R CA 2.075 58.158 56.100 -0.028 0.000 0.952 37 R CB -0.204 30.100 30.300 0.007 0.000 0.854 37 R HN 0.383 nan 8.270 nan 0.000 0.436 38 N N 0.254 118.847 118.700 -0.180 0.000 2.244 38 N HA -0.110 4.629 4.740 -0.001 0.000 0.183 38 N C 0.827 176.119 175.510 -0.363 0.000 1.016 38 N CA 1.291 54.216 53.050 -0.209 0.000 0.866 38 N CB -0.174 38.224 38.487 -0.149 0.000 0.980 38 N HN 0.425 nan 8.380 nan 0.000 0.430 39 N N -1.102 117.231 118.700 -0.613 0.000 2.397 39 N HA 0.081 4.820 4.740 -0.001 0.000 0.190 39 N C 0.319 175.155 175.510 -1.123 0.000 1.099 39 N CA 0.286 52.727 53.050 -1.016 0.000 0.876 39 N CB 0.401 37.936 38.487 -1.586 0.000 1.143 39 N HN 0.299 nan 8.380 nan 0.000 0.468 40 Y N 0.481 120.628 120.300 -0.254 0.000 2.527 40 Y HA 0.506 5.055 4.550 -0.000 0.000 0.247 40 Y C 0.735 176.692 175.900 0.094 0.000 1.138 40 Y CA -0.592 57.443 58.100 -0.109 0.000 1.228 40 Y CB 0.756 39.007 38.460 -0.349 0.000 1.252 40 Y HN -0.089 nan 8.280 nan 0.000 0.531 41 A N 0.893 123.774 122.820 0.103 0.000 2.269 41 A HA 0.656 4.975 4.320 -0.001 0.000 0.319 41 A C -2.622 174.969 177.584 0.012 0.000 1.110 41 A CA -1.899 50.194 52.037 0.092 0.000 0.847 41 A CB 0.271 19.312 19.000 0.068 0.000 1.161 41 A HN -0.116 nan 8.150 nan 0.000 0.497 42 P HA 0.188 nan 4.420 nan 0.000 0.269 42 P C -1.877 175.406 177.300 -0.028 0.000 1.215 42 P CA -0.721 62.368 63.100 -0.019 0.000 0.780 42 P CB 0.065 31.753 31.700 -0.019 0.000 0.898 43 P HA 0.063 nan 4.420 nan 0.000 0.220 43 P C 1.239 178.518 177.300 -0.034 0.000 1.152 43 P CA 1.186 64.281 63.100 -0.008 0.000 0.812 43 P CB 0.144 31.858 31.700 0.023 0.000 0.792 44 R N -0.426 120.024 120.500 -0.084 0.000 2.115 44 R HA 0.030 4.370 4.340 -0.001 0.000 0.230 44 R C 2.172 178.427 176.300 -0.075 0.000 1.111 44 R CA 1.429 57.456 56.100 -0.122 0.000 0.976 44 R CB -1.043 29.122 30.300 -0.226 0.000 0.870 44 R HN 0.201 nan 8.270 nan 0.000 0.445 45 G N 0.899 109.684 108.800 -0.025 0.000 3.181 45 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.219 45 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.219 45 G C -0.449 174.419 174.900 -0.053 0.000 1.182 45 G CA -0.304 44.842 45.100 0.076 0.000 0.791 45 G HN 0.154 nan 8.290 nan 0.000 0.537 46 D N 0.503 120.859 120.400 -0.073 0.000 2.352 46 D HA 0.198 4.838 4.640 -0.001 0.000 0.245 46 D C 1.366 177.571 176.300 -0.158 0.000 1.224 46 D CA -0.354 53.589 54.000 -0.095 0.000 0.879 46 D CB 0.568 41.342 40.800 -0.043 0.000 1.057 46 D HN 0.040 nan 8.370 nan 0.000 0.491 47 L N 3.066 124.144 121.223 -0.241 0.000 2.592 47 L HA 0.098 4.438 4.340 -0.001 0.000 0.227 47 L C 1.753 178.500 176.870 -0.206 0.000 1.127 47 L CA -0.295 54.322 54.840 -0.371 0.000 0.884 47 L CB -0.043 41.661 42.059 -0.592 0.000 1.065 47 L HN 0.533 nan 8.230 nan 0.000 0.457 48 C N -0.357 118.892 119.300 -0.085 0.000 2.457 48 C HA -0.031 4.428 4.460 -0.001 0.000 0.278 48 C C 1.541 176.539 174.990 0.013 0.000 1.309 48 C CA 0.044 59.057 59.018 -0.007 0.000 1.735 48 C CB -0.811 26.924 27.740 -0.008 0.000 1.992 48 C HN 0.483 nan 8.230 nan 0.000 0.493 49 N N 1.242 119.941 118.700 -0.001 0.000 2.411 49 N HA 0.104 4.844 4.740 -0.001 0.000 0.259 49 N C -1.842 173.693 175.510 0.041 0.000 1.103 49 N CA -1.268 51.800 53.050 0.029 0.000 0.954 49 N CB 1.290 39.805 38.487 0.047 0.000 1.085 49 N HN 0.193 nan 8.380 nan 0.000 0.485 50 P HA 0.014 nan 4.420 nan 0.000 0.226 50 P C 0.365 177.739 177.300 0.124 0.000 1.153 50 P CA 0.796 63.956 63.100 0.100 0.000 0.777 50 P CB 0.406 32.168 31.700 0.103 0.000 0.794 51 N N -0.494 118.281 118.700 0.126 0.000 2.412 51 N HA 0.030 4.770 4.740 -0.001 0.000 0.184 51 N C 1.239 176.887 175.510 0.230 0.000 1.101 51 N CA 0.404 53.560 53.050 0.178 0.000 0.881 51 N CB -0.182 38.391 38.487 0.144 0.000 0.969 51 N HN 0.138 nan 8.380 nan 0.000 0.459 52 G N -0.006 108.874 108.800 0.134 0.000 2.616 52 G HA2 0.198 4.158 3.960 -0.001 0.000 0.268 52 G HA3 0.198 4.158 3.960 -0.001 0.000 0.268 52 G C 1.095 175.934 174.900 -0.101 0.000 1.213 52 G CA -0.472 44.672 45.100 0.073 0.000 0.926 52 G HN 0.041 nan 8.290 nan 0.000 0.523 53 V N 1.079 120.835 119.914 -0.263 0.000 2.407 53 V HA 0.048 4.168 4.120 -0.001 0.000 0.245 53 V C 2.658 178.643 176.094 -0.182 0.000 1.041 53 V CA 2.740 64.691 62.300 -0.583 0.000 1.040 53 V CB -0.801 30.753 31.823 -0.448 0.000 0.671 53 V HN 0.839 nan 8.190 nan 0.000 0.455 54 G N 0.471 109.206 108.800 -0.107 0.000 2.514 54 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 54 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 54 G C -0.187 174.665 174.900 -0.081 0.000 1.198 54 G CA 1.284 46.354 45.100 -0.051 0.000 0.780 54 G HN 0.538 nan 8.290 nan 0.000 0.565 55 P HA -0.114 nan 4.420 nan 0.000 0.216 55 P C 1.334 178.654 177.300 0.033 0.000 1.153 55 P CA 1.067 64.098 63.100 -0.116 0.000 0.848 55 P CB -0.119 31.528 31.700 -0.088 0.000 0.787 56 W N 1.553 122.759 121.300 -0.157 0.000 2.333 56 W HA -0.180 4.480 4.660 -0.000 0.000 0.316 56 W C 2.078 178.513 176.519 -0.140 0.000 1.215 56 W CA 1.824 59.078 57.345 -0.151 0.000 1.278 56 W CB -0.556 28.728 29.460 -0.293 0.000 1.154 56 W HN -0.208 nan 8.180 nan 0.000 0.486 57 K N -0.037 120.404 120.400 0.069 0.000 2.020 57 K HA -0.238 4.081 4.320 -0.001 0.000 0.212 57 K C 2.027 178.531 176.600 -0.159 0.000 1.050 57 K CA 2.217 58.466 56.287 -0.063 0.000 0.929 57 K CB -0.968 31.660 32.500 0.213 0.000 0.714 57 K HN 0.285 nan 8.250 nan 0.000 0.443 58 L N 0.410 121.631 121.223 -0.004 0.000 2.079 58 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 58 L C 2.736 179.562 176.870 -0.072 0.000 1.081 58 L CA 1.202 56.071 54.840 0.048 0.000 0.752 58 L CB -0.401 41.753 42.059 0.158 0.000 0.896 58 L HN 0.217 nan 8.230 nan 0.000 0.433 59 R N -0.534 119.876 120.500 -0.150 0.000 2.081 59 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 59 R C 2.449 178.503 176.300 -0.411 0.000 1.131 59 R CA 1.820 57.792 56.100 -0.214 0.000 0.960 59 R CB -0.376 29.815 30.300 -0.182 0.000 0.856 59 R HN 0.369 nan 8.270 nan 0.000 0.436 60 C N 0.304 119.166 119.300 -0.730 0.000 2.429 60 C HA -0.046 4.414 4.460 -0.001 0.000 0.277 60 C C 2.523 176.965 174.990 -0.914 0.000 1.262 60 C CA 0.546 58.875 59.018 -1.148 0.000 1.733 60 C CB -0.882 25.635 27.740 -2.038 0.000 2.010 60 C HN 0.505 nan 8.230 nan 0.000 0.483 61 L N 0.949 121.842 121.223 -0.550 0.000 2.027 61 L HA -0.116 4.224 4.340 -0.001 0.000 0.206 61 L C 2.906 179.763 176.870 -0.023 0.000 1.074 61 L CA 1.630 56.364 54.840 -0.176 0.000 0.745 61 L CB -0.834 41.262 42.059 0.061 0.000 0.898 61 L HN 0.320 nan 8.230 nan 0.000 0.433 62 A N -0.321 122.483 122.820 -0.025 0.000 1.865 62 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 62 A C 2.212 179.776 177.584 -0.033 0.000 1.191 62 A CA 1.784 53.843 52.037 0.037 0.000 0.623 62 A CB -0.619 18.387 19.000 0.010 0.000 0.826 62 A HN 0.494 nan 8.150 nan 0.000 0.444 63 Q N -1.040 118.677 119.800 -0.138 0.000 2.170 63 Q HA -0.124 4.215 4.340 -0.001 0.000 0.203 63 Q C 2.139 178.012 176.000 -0.212 0.000 0.976 63 Q CA 1.807 57.523 55.803 -0.146 0.000 0.858 63 Q CB -0.381 28.259 28.738 -0.164 0.000 0.907 63 Q HN 0.687 nan 8.270 nan 0.000 0.433 64 T N 0.381 114.725 114.554 -0.351 0.000 2.770 64 T HA -0.080 4.270 4.350 -0.001 0.000 0.263 64 T C 1.346 175.634 174.700 -0.687 0.000 1.039 64 T CA 0.996 62.717 62.100 -0.633 0.000 1.142 64 T CB -0.296 68.103 68.868 -0.781 0.000 0.868 64 T HN 0.213 nan 8.240 nan 0.000 0.435 65 F N 1.448 121.153 119.950 -0.409 0.000 2.365 65 F HA 0.065 4.592 4.527 -0.001 0.000 0.300 65 F C 2.532 178.106 175.800 -0.376 0.000 1.090 65 F CA 0.477 58.175 58.000 -0.504 0.000 1.408 65 F CB -0.279 38.437 39.000 -0.473 0.000 1.060 65 F HN 0.129 nan 8.300 nan 0.000 0.534 66 A N -0.145 122.642 122.820 -0.054 0.000 2.119 66 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 66 A C 2.174 179.742 177.584 -0.026 0.000 1.153 66 A CA 1.642 53.679 52.037 0.000 0.000 0.692 66 A CB -1.227 17.775 19.000 0.003 0.000 0.799 66 A HN 0.398 nan 8.150 nan 0.000 0.458 67 T N -4.119 110.381 114.554 -0.091 0.000 3.035 67 T HA 0.282 4.631 4.350 -0.001 0.000 0.268 67 T C 1.637 176.327 174.700 -0.018 0.000 1.109 67 T CA 1.241 63.319 62.100 -0.037 0.000 1.119 67 T CB -0.379 68.479 68.868 -0.017 0.000 0.900 67 T HN 1.602 nan 8.240 nan 0.000 0.503 68 G N 1.385 110.152 108.800 -0.056 0.000 2.184 68 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.264 68 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.264 68 G C 0.726 175.601 174.900 -0.041 0.000 0.975 68 G CA 0.520 45.608 45.100 -0.020 0.000 0.642 68 G HN 0.609 nan 8.290 nan 0.000 0.536 69 E N -0.637 119.527 120.200 -0.060 0.000 2.371 69 E HA 0.159 4.509 4.350 -0.001 0.000 0.194 69 E C 0.579 177.065 176.600 -0.189 0.000 1.012 69 E CA 0.713 57.107 56.400 -0.010 0.000 0.860 69 E CB 0.422 30.237 29.700 0.192 0.000 0.811 69 E HN 0.386 nan 8.360 nan 0.000 0.502 70 V N 2.396 122.127 119.914 -0.306 0.000 2.277 70 V HA 0.179 4.299 4.120 -0.001 0.000 0.269 70 V C -0.155 175.918 176.094 -0.034 0.000 1.036 70 V CA -0.374 61.750 62.300 -0.293 0.000 0.821 70 V CB 0.514 32.066 31.823 -0.452 0.000 1.052 70 V HN 0.127 nan 8.190 nan 0.000 0.462 71 S N 2.648 118.340 115.700 -0.013 0.000 2.656 71 S HA 1.028 5.498 4.470 -0.001 0.000 0.273 71 S C -0.267 174.257 174.600 -0.126 0.000 1.168 71 S CA -0.131 57.883 58.200 -0.308 0.000 0.817 71 S CB 2.441 65.527 63.200 -0.189 0.000 1.146 71 S HN 1.406 nan 8.310 nan 0.000 0.475 72 G N 0.418 109.029 108.800 -0.315 0.000 2.368 72 G HA2 0.304 4.263 3.960 -0.001 0.000 0.269 72 G HA3 0.304 4.263 3.960 -0.001 0.000 0.269 72 G C -0.305 174.629 174.900 0.057 0.000 1.291 72 G CA -0.121 45.002 45.100 0.038 0.000 0.903 72 G HN 0.791 nan 8.290 nan 0.000 0.483 73 R N -0.644 119.975 120.500 0.198 0.000 2.123 73 R HA 0.294 4.634 4.340 -0.001 0.000 0.209 73 R C 0.960 177.430 176.300 0.283 0.000 1.078 73 R CA 1.707 57.911 56.100 0.174 0.000 1.028 73 R CB 0.075 30.438 30.300 0.105 0.000 0.939 73 R HN 0.788 nan 8.270 nan 0.000 0.463 74 T N -0.765 113.973 114.554 0.305 0.000 2.841 74 T HA 0.548 4.898 4.350 -0.001 0.000 0.283 74 T C -0.812 173.895 174.700 0.012 0.000 1.000 74 T CA -0.894 61.305 62.100 0.165 0.000 0.977 74 T CB 2.026 70.942 68.868 0.080 0.000 0.979 74 T HN 0.075 nan 8.240 nan 0.000 0.446 75 L N 2.579 123.708 121.223 -0.156 0.000 2.388 75 L HA 0.849 5.189 4.340 -0.001 0.000 0.264 75 L C -1.798 174.951 176.870 -0.201 0.000 0.998 75 L CA -1.044 53.560 54.840 -0.393 0.000 0.817 75 L CB 1.821 43.417 42.059 -0.772 0.000 1.338 75 L HN 0.855 nan 8.230 nan 0.000 0.414 76 I N 2.735 123.197 120.570 -0.180 0.000 2.498 76 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 76 I C -1.331 174.707 176.117 -0.132 0.000 1.032 76 I CA -0.596 60.631 61.300 -0.122 0.000 1.073 76 I CB 1.967 39.919 38.000 -0.080 0.000 1.251 76 I HN 0.588 nan 8.210 nan 0.000 0.426 77 D N 7.035 127.358 120.400 -0.128 0.000 2.317 77 D HA 0.333 4.972 4.640 -0.001 0.000 0.234 77 D C -0.605 175.624 176.300 -0.118 0.000 1.112 77 D CA -0.301 53.616 54.000 -0.138 0.000 0.840 77 D CB 0.963 41.665 40.800 -0.164 0.000 1.078 77 D HN 0.124 nan 8.370 nan 0.000 0.486 78 I N 3.635 124.137 120.570 -0.114 0.000 2.301 78 I HA 0.313 4.482 4.170 -0.001 0.000 0.292 78 I C 1.384 177.435 176.117 -0.110 0.000 1.046 78 I CA -0.340 60.898 61.300 -0.104 0.000 1.282 78 I CB 0.257 38.196 38.000 -0.101 0.000 1.409 78 I HN 0.771 nan 8.210 nan 0.000 0.484 79 G N 4.613 113.348 108.800 -0.108 0.000 2.289 79 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.280 79 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.280 79 G C 0.958 175.794 174.900 -0.106 0.000 1.089 79 G CA 0.441 45.470 45.100 -0.118 0.000 0.939 79 G HN 0.588 nan 8.290 nan 0.000 0.499 80 S N -0.409 115.225 115.700 -0.111 0.000 2.383 80 S HA 0.212 4.682 4.470 -0.001 0.000 0.229 80 S C 2.481 177.032 174.600 -0.081 0.000 1.030 80 S CA 1.754 59.879 58.200 -0.125 0.000 1.002 80 S CB -0.472 62.645 63.200 -0.137 0.000 0.829 80 S HN 2.476 nan 8.310 nan 0.000 0.467 81 G N 1.636 110.392 108.800 -0.073 0.000 2.552 81 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.265 81 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.265 81 G C -2.551 172.377 174.900 0.048 0.000 1.234 81 G CA 0.066 45.148 45.100 -0.030 0.000 0.944 81 G HN 0.361 nan 8.290 nan 0.000 0.568 82 P HA 0.259 nan 4.420 nan 0.000 0.262 82 P C 0.263 177.649 177.300 0.143 0.000 1.651 82 P CA 1.023 64.229 63.100 0.176 0.000 1.119 82 P CB 0.171 32.036 31.700 0.274 0.000 1.552 83 T N -2.996 111.541 114.554 -0.028 0.000 2.932 83 T HA 0.500 4.850 4.350 -0.001 0.000 0.289 83 T C 0.740 174.955 174.700 -0.807 0.000 1.039 83 T CA -0.542 61.338 62.100 -0.367 0.000 1.024 83 T CB 1.994 70.699 68.868 -0.272 0.000 1.090 83 T HN -0.139 nan 8.240 nan 0.000 0.496 84 V N -0.800 118.207 119.914 -1.511 0.000 3.426 84 V HA 0.208 4.327 4.120 -0.001 0.000 0.279 84 V C 1.747 177.183 176.094 -1.096 0.000 1.544 84 V CA 0.373 61.929 62.300 -1.239 0.000 1.017 84 V CB -1.605 29.362 31.823 -1.427 0.000 0.821 84 V HN 0.946 nan 8.190 nan 0.000 0.432 85 Y N 2.987 122.549 120.300 -1.231 0.000 2.228 85 Y HA -0.230 4.319 4.550 -0.001 0.000 0.285 85 Y C 2.386 178.098 175.900 -0.313 0.000 1.178 85 Y CA 2.129 59.850 58.100 -0.633 0.000 1.202 85 Y CB -0.889 37.231 38.460 -0.568 0.000 0.974 85 Y HN 0.463 nan 8.280 nan 0.000 0.527 86 Q N 1.251 120.242 119.800 -1.349 0.000 2.437 86 Q HA -0.066 4.273 4.340 -0.001 0.000 0.210 86 Q C 1.406 177.188 176.000 -0.363 0.000 0.972 86 Q CA 1.440 56.767 55.803 -0.793 0.000 0.903 86 Q CB -0.488 27.741 28.738 -0.848 0.000 0.967 86 Q HN 0.732 nan 8.270 nan 0.000 0.486 87 L N 0.091 121.083 121.223 -0.384 0.000 2.640 87 L HA 0.177 4.516 4.340 -0.001 0.000 0.230 87 L C 2.022 178.783 176.870 -0.181 0.000 1.123 87 L CA -0.195 54.496 54.840 -0.247 0.000 0.900 87 L CB -0.011 41.892 42.059 -0.260 0.000 1.146 87 L HN 0.062 nan 8.230 nan 0.000 0.484 88 L N -0.425 120.710 121.223 -0.146 0.000 1.989 88 L HA -0.222 4.118 4.340 -0.001 0.000 0.211 88 L C 2.491 179.332 176.870 -0.048 0.000 1.071 88 L CA 1.555 56.367 54.840 -0.048 0.000 0.749 88 L CB -0.377 41.708 42.059 0.043 0.000 0.890 88 L HN 0.231 nan 8.230 nan 0.000 0.431 89 S N -0.645 115.022 115.700 -0.055 0.000 2.461 89 S HA 0.015 4.484 4.470 -0.001 0.000 0.228 89 S C 2.027 176.355 174.600 -0.452 0.000 1.005 89 S CA 0.770 58.908 58.200 -0.103 0.000 0.942 89 S CB -0.000 63.241 63.200 0.069 0.000 0.776 89 S HN 0.461 nan 8.310 nan 0.000 0.514 90 A N 1.152 123.591 122.820 -0.636 0.000 1.968 90 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 90 A C 2.432 179.853 177.584 -0.271 0.000 1.169 90 A CA 1.340 52.792 52.037 -0.975 0.000 0.638 90 A CB -1.264 17.455 19.000 -0.468 0.000 0.812 90 A HN 0.787 nan 8.150 nan 0.000 0.446 91 C N -0.053 119.155 119.300 -0.154 0.000 2.419 91 C HA -0.028 4.431 4.460 -0.001 0.000 0.283 91 C C 2.732 177.679 174.990 -0.071 0.000 1.373 91 C CA 0.848 59.838 59.018 -0.046 0.000 1.781 91 C CB -1.754 25.967 27.740 -0.031 0.000 1.886 91 C HN 0.618 nan 8.230 nan 0.000 0.520 92 S N -0.246 115.359 115.700 -0.159 0.000 2.481 92 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 92 S C 1.353 175.670 174.600 -0.472 0.000 0.996 92 S CA 1.051 59.068 58.200 -0.305 0.000 0.942 92 S CB -0.867 62.104 63.200 -0.382 0.000 0.768 92 S HN 0.879 nan 8.310 nan 0.000 0.520 93 H N -0.708 118.220 119.070 -0.236 0.000 2.755 93 H HA 0.388 4.943 4.556 -0.001 0.000 0.273 93 H C -0.927 173.965 175.328 -0.726 0.000 1.055 93 H CA -0.123 55.668 56.048 -0.429 0.000 1.191 93 H CB 0.349 29.825 29.762 -0.476 0.000 1.536 93 H HN 0.399 nan 8.280 nan 0.000 0.529 94 F N 1.001 120.951 119.950 -0.001 0.000 2.579 94 F HA 0.200 4.727 4.527 0.000 0.000 0.325 94 F C 0.901 176.690 175.800 -0.018 0.000 1.162 94 F CA -0.776 57.226 58.000 0.005 0.000 0.946 94 F CB 1.796 40.802 39.000 0.010 0.000 1.211 94 F HN -0.099 nan 8.300 nan 0.000 0.447 95 E N 0.118 120.389 120.200 0.119 0.000 2.204 95 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 95 E C 0.011 176.659 176.600 0.079 0.000 0.989 95 E CA 0.824 57.263 56.400 0.065 0.000 0.824 95 E CB 0.303 30.025 29.700 0.037 0.000 0.756 95 E HN 0.301 nan 8.360 nan 0.000 0.477 96 D N 0.489 120.959 120.400 0.116 0.000 2.549 96 D HA 0.283 4.923 4.640 -0.001 0.000 0.251 96 D C -1.191 175.144 176.300 0.058 0.000 1.153 96 D CA -0.474 53.570 54.000 0.074 0.000 0.861 96 D CB 0.898 41.735 40.800 0.061 0.000 1.207 96 D HN -0.052 nan 8.370 nan 0.000 0.543 97 I N 2.505 123.090 120.570 0.025 0.000 2.406 97 I HA 0.233 4.402 4.170 -0.001 0.000 0.290 97 I C 0.048 176.148 176.117 -0.028 0.000 0.999 97 I CA -0.578 60.711 61.300 -0.019 0.000 1.124 97 I CB 2.269 40.255 38.000 -0.023 0.000 1.289 97 I HN 0.138 nan 8.210 nan 0.000 0.441 98 T N 7.109 121.632 114.554 -0.051 0.000 2.771 98 T HA 0.559 4.909 4.350 -0.001 0.000 0.281 98 T C -0.085 174.576 174.700 -0.066 0.000 0.982 98 T CA -0.505 61.567 62.100 -0.046 0.000 0.978 98 T CB 1.129 69.972 68.868 -0.043 0.000 0.930 98 T HN 0.375 nan 8.240 nan 0.000 0.447 99 M N 2.758 122.324 119.600 -0.057 0.000 2.537 99 M HA 0.592 5.072 4.480 -0.001 0.000 0.324 99 M C 0.133 176.395 176.300 -0.062 0.000 1.187 99 M CA -0.773 54.482 55.300 -0.075 0.000 0.993 99 M CB 2.097 34.653 32.600 -0.074 0.000 1.666 99 M HN 0.756 nan 8.290 nan 0.000 0.461 100 T N -1.508 113.002 114.554 -0.073 0.000 2.923 100 T HA 0.705 5.055 4.350 -0.001 0.000 0.311 100 T C -1.626 173.032 174.700 -0.069 0.000 1.183 100 T CA -0.836 61.226 62.100 -0.063 0.000 1.020 100 T CB 2.444 71.275 68.868 -0.062 0.000 1.165 100 T HN 0.717 nan 8.240 nan 0.000 0.482 101 D N 0.055 120.419 120.400 -0.059 0.000 2.654 101 D HA 0.439 5.079 4.640 -0.001 0.000 0.231 101 D C 0.089 176.367 176.300 -0.038 0.000 1.239 101 D CA -0.715 53.248 54.000 -0.062 0.000 0.790 101 D CB 1.577 42.330 40.800 -0.078 0.000 1.480 101 D HN 0.385 nan 8.370 nan 0.000 0.442 102 F N 1.932 121.762 119.950 -0.201 0.000 2.075 102 F HA 0.188 4.715 4.527 -0.001 0.000 0.297 102 F C 0.305 176.024 175.800 -0.134 0.000 1.113 102 F CA 1.170 59.060 58.000 -0.184 0.000 1.218 102 F CB 0.077 38.911 39.000 -0.277 0.000 0.984 102 F HN 0.296 nan 8.300 nan 0.000 0.472 103 L N 1.085 122.268 121.223 -0.068 0.000 2.349 103 L HA 0.108 4.447 4.340 -0.001 0.000 0.275 103 L C 1.542 178.372 176.870 -0.066 0.000 1.115 103 L CA -0.046 54.748 54.840 -0.077 0.000 0.820 103 L CB 1.191 43.262 42.059 0.020 0.000 1.135 103 L HN 0.160 nan 8.230 nan 0.000 0.445 104 E N 2.265 122.425 120.200 -0.067 0.000 2.110 104 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 104 E C 1.731 178.346 176.600 0.026 0.000 0.988 104 E CA 1.612 57.994 56.400 -0.030 0.000 0.804 104 E CB 0.212 29.893 29.700 -0.031 0.000 0.745 104 E HN 0.648 nan 8.360 nan 0.000 0.458 105 V N -0.948 119.005 119.914 0.063 0.000 2.594 105 V HA -0.221 3.899 4.120 -0.001 0.000 0.253 105 V C 1.632 177.805 176.094 0.132 0.000 1.069 105 V CA 2.173 64.538 62.300 0.108 0.000 1.082 105 V CB -0.907 31.005 31.823 0.150 0.000 0.680 105 V HN 0.215 nan 8.190 nan 0.000 0.469 106 N N 0.430 119.202 118.700 0.119 0.000 2.171 106 N HA -0.036 4.704 4.740 -0.001 0.000 0.184 106 N C 2.073 177.633 175.510 0.083 0.000 1.021 106 N CA 1.122 54.244 53.050 0.120 0.000 0.854 106 N CB -0.194 38.330 38.487 0.060 0.000 0.994 106 N HN 0.452 nan 8.380 nan 0.000 0.426 107 R N 0.992 121.519 120.500 0.045 0.000 2.127 107 R HA -0.121 4.219 4.340 -0.001 0.000 0.238 107 R C 1.963 178.302 176.300 0.065 0.000 1.134 107 R CA 1.126 57.247 56.100 0.036 0.000 0.975 107 R CB -0.199 30.105 30.300 0.006 0.000 0.865 107 R HN 0.444 nan 8.270 nan 0.000 0.447 108 Q N 0.040 119.885 119.800 0.076 0.000 2.123 108 Q HA -0.164 4.175 4.340 -0.001 0.000 0.199 108 Q C 1.877 177.953 176.000 0.126 0.000 0.966 108 Q CA 1.009 56.866 55.803 0.090 0.000 0.845 108 Q CB 0.065 28.852 28.738 0.083 0.000 0.907 108 Q HN 0.161 nan 8.270 nan 0.000 0.439 109 E N 1.108 121.395 120.200 0.146 0.000 2.077 109 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 109 E C 1.759 178.495 176.600 0.228 0.000 0.989 109 E CA 1.046 57.560 56.400 0.191 0.000 0.800 109 E CB -0.188 29.633 29.700 0.202 0.000 0.746 109 E HN 0.280 nan 8.360 nan 0.000 0.452 110 L N -0.761 120.571 121.223 0.181 0.000 2.131 110 L HA -0.054 4.286 4.340 -0.001 0.000 0.210 110 L C 2.364 179.373 176.870 0.232 0.000 1.092 110 L CA 1.042 55.999 54.840 0.194 0.000 0.759 110 L CB -0.628 41.489 42.059 0.097 0.000 0.903 110 L HN 0.276 nan 8.230 nan 0.000 0.435 111 G N -0.046 108.856 108.800 0.170 0.000 2.408 111 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 111 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 111 G C 1.726 176.722 174.900 0.160 0.000 1.150 111 G CA 0.168 45.353 45.100 0.142 0.000 0.776 111 G HN 0.244 nan 8.290 nan 0.000 0.542 112 R N -0.789 119.826 120.500 0.192 0.000 2.075 112 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 112 R C 2.268 178.707 176.300 0.233 0.000 1.126 112 R CA 1.193 57.406 56.100 0.188 0.000 0.963 112 R CB -0.689 29.733 30.300 0.203 0.000 0.858 112 R HN 0.543 nan 8.270 nan 0.000 0.435 113 W N 1.948 123.336 121.300 0.147 0.000 2.381 113 W HA -0.057 4.602 4.660 -0.001 0.000 0.301 113 W C 1.880 178.473 176.519 0.125 0.000 1.205 113 W CA 1.090 58.539 57.345 0.175 0.000 1.285 113 W CB -0.250 29.360 29.460 0.249 0.000 1.133 113 W HN -0.071 nan 8.180 nan 0.000 0.521 114 L N 0.117 121.491 121.223 0.252 0.000 2.131 114 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 114 L C 2.213 179.049 176.870 -0.058 0.000 1.092 114 L CA 1.341 56.224 54.840 0.072 0.000 0.759 114 L CB -0.777 41.371 42.059 0.149 0.000 0.903 114 L HN 0.042 nan 8.230 nan 0.000 0.435 115 Q N -0.207 119.584 119.800 -0.014 0.000 2.444 115 Q HA -0.076 4.263 4.340 -0.001 0.000 0.206 115 Q C 0.045 176.002 176.000 -0.072 0.000 0.948 115 Q CA -0.028 55.758 55.803 -0.028 0.000 0.946 115 Q CB 0.260 29.006 28.738 0.014 0.000 1.027 115 Q HN 0.278 nan 8.270 nan 0.000 0.513 116 E N 1.374 121.481 120.200 -0.154 0.000 2.360 116 E HA -0.219 4.131 4.350 -0.001 0.000 0.238 116 E C -1.133 175.425 176.600 -0.069 0.000 1.186 116 E CA 0.068 56.355 56.400 -0.187 0.000 0.719 116 E CB -0.600 28.994 29.700 -0.178 0.000 1.236 116 E HN 0.424 nan 8.360 nan 0.000 0.386 117 E N -0.616 119.575 120.200 -0.014 0.000 2.373 117 E HA 0.079 4.429 4.350 -0.001 0.000 0.263 117 E C -1.575 175.050 176.600 0.042 0.000 1.073 117 E CA -1.413 55.002 56.400 0.025 0.000 0.894 117 E CB 0.589 30.320 29.700 0.052 0.000 1.008 117 E HN 0.086 nan 8.360 nan 0.000 0.420 118 P HA -0.085 nan 4.420 nan 0.000 0.219 118 P C 1.264 178.596 177.300 0.054 0.000 1.150 118 P CA 0.896 64.019 63.100 0.040 0.000 0.814 118 P CB 0.124 31.841 31.700 0.028 0.000 0.787 119 G N 0.050 108.889 108.800 0.065 0.000 2.470 119 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.220 119 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.220 119 G C 0.755 175.727 174.900 0.120 0.000 1.121 119 G CA 0.510 45.658 45.100 0.080 0.000 0.766 119 G HN 0.484 nan 8.290 nan 0.000 0.553 120 A N -0.308 122.605 122.820 0.154 0.000 2.448 120 A HA 0.465 4.785 4.320 -0.001 0.000 0.239 120 A C -0.134 177.603 177.584 0.255 0.000 1.080 120 A CA -0.622 51.571 52.037 0.261 0.000 0.779 120 A CB 0.137 19.341 19.000 0.340 0.000 1.026 120 A HN 0.266 nan 8.150 nan 0.000 0.499 121 F N 1.158 121.205 119.950 0.162 0.000 2.506 121 F HA 0.224 4.750 4.527 -0.001 0.000 0.351 121 F C 0.719 176.496 175.800 -0.037 0.000 1.136 121 F CA 0.235 58.212 58.000 -0.037 0.000 1.298 121 F CB 0.448 39.328 39.000 -0.200 0.000 1.145 121 F HN 0.650 nan 8.300 nan 0.000 0.593 122 N N 4.992 123.198 118.700 -0.823 0.000 2.420 122 N HA 0.104 4.844 4.740 -0.001 0.000 0.249 122 N C -0.640 174.594 175.510 -0.459 0.000 1.033 122 N CA -0.364 52.428 53.050 -0.430 0.000 0.944 122 N CB 0.179 38.426 38.487 -0.400 0.000 1.113 122 N HN 0.653 nan 8.380 nan 0.000 0.502 123 W N 1.852 123.259 121.300 0.178 0.000 3.278 123 W HA 0.114 4.774 4.660 -0.000 0.000 0.308 123 W C 2.073 178.683 176.519 0.151 0.000 1.253 123 W CA -0.184 57.281 57.345 0.200 0.000 1.759 123 W CB 0.123 29.634 29.460 0.086 0.000 1.093 123 W HN 0.661 nan 8.180 nan 0.000 0.648 124 S N 0.307 116.059 115.700 0.086 0.000 2.383 124 S HA -0.267 4.202 4.470 -0.001 0.000 0.229 124 S C 1.837 176.244 174.600 -0.321 0.000 1.030 124 S CA 1.208 59.187 58.200 -0.369 0.000 1.002 124 S CB -0.411 62.140 63.200 -1.082 0.000 0.829 124 S HN 0.107 nan 8.310 nan 0.000 0.467 125 M N 0.022 119.534 119.600 -0.146 0.000 2.213 125 M HA -0.002 4.477 4.480 -0.001 0.000 0.263 125 M C 1.910 178.198 176.300 -0.019 0.000 1.062 125 M CA 1.334 56.565 55.300 -0.116 0.000 1.105 125 M CB -1.446 31.078 32.600 -0.126 0.000 1.385 125 M HN 0.376 nan 8.290 nan 0.000 0.417 126 Y N 0.651 121.025 120.300 0.123 0.000 2.206 126 Y HA -0.078 4.471 4.550 -0.001 0.000 0.292 126 Y C 2.815 178.836 175.900 0.202 0.000 1.123 126 Y CA 1.503 59.733 58.100 0.216 0.000 1.142 126 Y CB -0.681 38.009 38.460 0.383 0.000 1.006 126 Y HN 0.227 nan 8.280 nan 0.000 0.518 127 S N -0.050 115.860 115.700 0.350 0.000 2.353 127 S HA -0.319 4.151 4.470 -0.001 0.000 0.222 127 S C 1.986 176.742 174.600 0.259 0.000 1.035 127 S CA 1.721 60.108 58.200 0.311 0.000 1.025 127 S CB -0.545 62.900 63.200 0.407 0.000 0.902 127 S HN 0.438 nan 8.310 nan 0.000 0.440 128 Q N 1.332 121.221 119.800 0.148 0.000 2.061 128 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 128 Q C 1.868 177.940 176.000 0.120 0.000 0.984 128 Q CA 2.169 58.056 55.803 0.141 0.000 0.846 128 Q CB -0.744 27.982 28.738 -0.020 0.000 0.902 128 Q HN 0.741 nan 8.270 nan 0.000 0.421 129 H N -0.649 118.435 119.070 0.024 0.000 2.421 129 H HA 0.021 4.577 4.556 -0.000 0.000 0.298 129 H C 1.674 177.029 175.328 0.045 0.000 1.087 129 H CA 1.740 57.792 56.048 0.007 0.000 1.330 129 H CB -0.172 29.551 29.762 -0.065 0.000 1.388 129 H HN 0.415 nan 8.280 nan 0.000 0.526 130 A N -0.332 122.598 122.820 0.184 0.000 1.877 130 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 130 A C 2.684 180.310 177.584 0.071 0.000 1.186 130 A CA 1.466 53.586 52.037 0.137 0.000 0.620 130 A CB -1.214 17.885 19.000 0.165 0.000 0.822 130 A HN 0.637 nan 8.150 nan 0.000 0.443 131 C N -1.212 118.143 119.300 0.092 0.000 2.413 131 C HA -0.105 4.354 4.460 -0.001 0.000 0.276 131 C C 2.551 177.549 174.990 0.015 0.000 1.248 131 C CA 1.194 60.254 59.018 0.070 0.000 1.742 131 C CB -1.508 26.304 27.740 0.121 0.000 2.017 131 C HN 0.685 nan 8.230 nan 0.000 0.481 132 L N 2.074 123.278 121.223 -0.031 0.000 2.017 132 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 132 L C 2.226 179.027 176.870 -0.116 0.000 1.073 132 L CA 2.098 56.878 54.840 -0.099 0.000 0.745 132 L CB -0.697 41.235 42.059 -0.211 0.000 0.894 132 L HN 0.546 nan 8.230 nan 0.000 0.432 133 I N -4.231 116.257 120.570 -0.136 0.000 2.876 133 I HA -0.045 4.125 4.170 -0.001 0.000 0.264 133 I C 1.854 177.953 176.117 -0.030 0.000 1.204 133 I CA 0.809 62.057 61.300 -0.086 0.000 1.485 133 I CB -0.643 37.316 38.000 -0.069 0.000 1.103 133 I HN 0.232 nan 8.210 nan 0.000 0.446 134 E N 1.964 122.159 120.200 -0.008 0.000 2.268 134 E HA 0.001 4.351 4.350 -0.001 0.000 0.195 134 E C 1.469 178.072 176.600 0.004 0.000 0.995 134 E CA 0.702 57.109 56.400 0.012 0.000 0.836 134 E CB -0.175 29.542 29.700 0.027 0.000 0.763 134 E HN 0.755 nan 8.360 nan 0.000 0.491 135 G N 1.689 110.486 108.800 -0.006 0.000 2.246 135 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.273 135 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.273 135 G C 0.591 175.489 174.900 -0.002 0.000 1.055 135 G CA 0.492 45.588 45.100 -0.007 0.000 0.851 135 G HN 0.047 nan 8.290 nan 0.000 0.500 136 K N -0.305 120.095 120.400 -0.001 0.000 2.387 136 K HA 0.385 4.705 4.320 -0.001 0.000 0.203 136 K C 1.716 178.314 176.600 -0.004 0.000 1.030 136 K CA 0.298 56.582 56.287 -0.004 0.000 1.099 136 K CB 0.401 32.896 32.500 -0.009 0.000 0.863 136 K HN 1.394 nan 8.250 nan 0.000 0.529 137 G N 2.222 111.022 108.800 0.001 0.000 2.203 137 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.263 137 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.263 137 G C -0.013 174.890 174.900 0.005 0.000 1.012 137 G CA 0.716 45.818 45.100 0.003 0.000 0.749 137 G HN 0.443 nan 8.290 nan 0.000 0.512 138 E N 0.150 120.356 120.200 0.010 0.000 2.360 138 E HA 0.392 4.742 4.350 -0.001 0.000 0.269 138 E C 1.360 177.979 176.600 0.031 0.000 1.022 138 E CA -0.291 56.115 56.400 0.011 0.000 0.887 138 E CB 0.273 29.982 29.700 0.015 0.000 0.990 138 E HN 0.682 nan 8.360 nan 0.000 0.426 139 C N 5.478 124.777 119.300 -0.001 0.000 2.466 139 C HA 0.342 4.802 4.460 -0.001 0.000 0.379 139 C C 1.808 176.807 174.990 0.015 0.000 1.251 139 C CA -0.764 58.243 59.018 -0.017 0.000 2.263 139 C CB -0.273 27.390 27.740 -0.128 0.000 2.511 139 C HN 1.080 nan 8.230 nan 0.000 0.573 140 W N 1.549 122.879 121.300 0.049 0.000 2.374 140 W HA -0.080 4.580 4.660 -0.000 0.000 0.288 140 W C 1.413 177.982 176.519 0.084 0.000 1.218 140 W CA 1.275 58.668 57.345 0.080 0.000 1.245 140 W CB -1.155 28.369 29.460 0.106 0.000 1.126 140 W HN 0.764 nan 8.180 nan 0.000 0.545 141 Q N 1.215 120.670 119.800 -0.574 0.000 2.170 141 Q HA -0.167 4.172 4.340 -0.001 0.000 0.203 141 Q C 1.690 177.596 176.000 -0.157 0.000 0.976 141 Q CA 2.353 57.854 55.803 -0.504 0.000 0.858 141 Q CB -0.505 27.799 28.738 -0.723 0.000 0.907 141 Q HN 0.176 nan 8.270 nan 0.000 0.433 142 D N -0.291 120.037 120.400 -0.119 0.000 2.123 142 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 142 D C 1.644 177.955 176.300 0.018 0.000 0.976 142 D CA 0.894 54.863 54.000 -0.052 0.000 0.831 142 D CB -0.045 40.722 40.800 -0.055 0.000 0.974 142 D HN -0.002 nan 8.370 nan 0.000 0.469 143 K N 1.483 121.929 120.400 0.077 0.000 2.002 143 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 143 K C 1.756 178.459 176.600 0.172 0.000 1.048 143 K CA 1.429 57.790 56.287 0.123 0.000 0.930 143 K CB -0.295 32.312 32.500 0.178 0.000 0.714 143 K HN 0.115 nan 8.250 nan 0.000 0.438 144 E N -0.115 120.241 120.200 0.260 0.000 2.118 144 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 144 E C 2.265 178.961 176.600 0.160 0.000 0.992 144 E CA 1.133 57.734 56.400 0.334 0.000 0.804 144 E CB -0.162 29.795 29.700 0.428 0.000 0.741 144 E HN 0.300 nan 8.360 nan 0.000 0.458 145 R N 1.144 121.681 120.500 0.061 0.000 2.081 145 R HA -0.187 4.153 4.340 -0.001 0.000 0.235 145 R C 2.402 178.714 176.300 0.019 0.000 1.131 145 R CA 1.617 57.716 56.100 -0.003 0.000 0.960 145 R CB -0.053 30.225 30.300 -0.036 0.000 0.856 145 R HN 0.152 nan 8.270 nan 0.000 0.436 146 Q N 0.201 120.022 119.800 0.035 0.000 2.050 146 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 146 Q C 2.108 178.141 176.000 0.054 0.000 0.980 146 Q CA 1.543 57.362 55.803 0.027 0.000 0.840 146 Q CB -0.101 28.643 28.738 0.009 0.000 0.898 146 Q HN 0.309 nan 8.270 nan 0.000 0.424 147 L N 1.185 122.471 121.223 0.104 0.000 1.989 147 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 147 L C 2.244 179.214 176.870 0.165 0.000 1.071 147 L CA 1.884 56.807 54.840 0.139 0.000 0.749 147 L CB -0.468 41.722 42.059 0.218 0.000 0.890 147 L HN 0.153 nan 8.230 nan 0.000 0.431 148 R N -0.783 119.826 120.500 0.181 0.000 2.159 148 R HA -0.134 4.206 4.340 -0.001 0.000 0.237 148 R C 2.093 178.427 176.300 0.057 0.000 1.131 148 R CA 1.175 57.341 56.100 0.110 0.000 0.982 148 R CB -0.564 29.706 30.300 -0.051 0.000 0.868 148 R HN 0.543 nan 8.270 nan 0.000 0.453 149 A N 0.731 123.574 122.820 0.039 0.000 1.975 149 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 149 A C 1.897 179.497 177.584 0.027 0.000 1.170 149 A CA 0.685 52.734 52.037 0.020 0.000 0.656 149 A CB -0.007 18.997 19.000 0.006 0.000 0.821 149 A HN 0.151 nan 8.150 nan 0.000 0.449 150 R N -0.832 119.690 120.500 0.037 0.000 2.300 150 R HA 0.164 4.504 4.340 -0.001 0.000 0.199 150 R C -0.387 175.934 176.300 0.035 0.000 0.920 150 R CA -0.033 56.088 56.100 0.035 0.000 1.046 150 R CB 0.285 30.606 30.300 0.035 0.000 0.984 150 R HN 0.238 nan 8.270 nan 0.000 0.493 151 V N 2.821 122.761 119.914 0.044 0.000 2.352 151 V HA 0.018 4.138 4.120 -0.001 0.000 0.253 151 V C 0.711 176.822 176.094 0.029 0.000 1.083 151 V CA 0.345 62.666 62.300 0.035 0.000 0.993 151 V CB 0.968 32.826 31.823 0.059 0.000 1.111 151 V HN 0.127 nan 8.190 nan 0.000 0.490 152 K N 4.727 125.138 120.400 0.018 0.000 2.365 152 K HA 0.128 4.447 4.320 -0.001 0.000 0.197 152 K C 0.716 177.323 176.600 0.012 0.000 1.042 152 K CA 0.487 56.783 56.287 0.016 0.000 0.987 152 K CB 0.109 32.618 32.500 0.014 0.000 0.779 152 K HN 0.798 nan 8.250 nan 0.000 0.484 153 R N -1.721 118.784 120.500 0.008 0.000 2.664 153 R HA 0.363 4.702 4.340 -0.001 0.000 0.260 153 R C -1.563 174.735 176.300 -0.002 0.000 1.062 153 R CA -0.692 55.411 56.100 0.004 0.000 0.902 153 R CB 0.877 31.176 30.300 -0.002 0.000 1.258 153 R HN -0.236 nan 8.270 nan 0.000 0.465 154 V N 3.537 123.451 119.914 0.000 0.000 2.376 154 V HA 0.462 4.582 4.120 -0.001 0.000 0.287 154 V C -0.263 175.821 176.094 -0.016 0.000 1.015 154 V CA -0.622 61.673 62.300 -0.007 0.000 0.834 154 V CB 1.324 33.152 31.823 0.009 0.000 1.001 154 V HN 0.538 nan 8.190 nan 0.000 0.428 155 L N 6.413 127.620 121.223 -0.027 0.000 2.342 155 L HA 0.624 4.964 4.340 -0.001 0.000 0.271 155 L C -2.546 174.299 176.870 -0.043 0.000 1.008 155 L CA -2.113 52.708 54.840 -0.032 0.000 0.818 155 L CB 2.762 44.803 42.059 -0.030 0.000 1.296 155 L HN 0.375 nan 8.230 nan 0.000 0.427 156 P HA 0.305 nan 4.420 nan 0.000 0.271 156 P C -1.008 176.265 177.300 -0.046 0.000 1.216 156 P CA 0.017 63.075 63.100 -0.070 0.000 0.776 156 P CB 1.065 32.711 31.700 -0.091 0.000 0.881 157 I N 1.579 122.135 120.570 -0.024 0.000 2.913 157 I HA 0.446 4.615 4.170 -0.001 0.000 0.302 157 I C -1.709 174.465 176.117 0.094 0.000 1.246 157 I CA -0.715 60.589 61.300 0.007 0.000 1.010 157 I CB 2.627 40.614 38.000 -0.022 0.000 1.259 157 I HN 0.198 nan 8.210 nan 0.000 0.434 158 D N 5.020 125.463 120.400 0.072 0.000 2.479 158 D HA 0.211 4.851 4.640 -0.001 0.000 0.246 158 D C 0.478 176.765 176.300 -0.021 0.000 1.336 158 D CA -0.390 53.664 54.000 0.089 0.000 0.967 158 D CB 1.955 42.872 40.800 0.194 0.000 1.275 158 D HN 0.317 nan 8.370 nan 0.000 0.577 159 V N 2.270 122.092 119.914 -0.154 0.000 3.305 159 V HA -0.036 4.084 4.120 -0.001 0.000 0.269 159 V C 1.444 177.555 176.094 0.029 0.000 1.157 159 V CA 1.031 63.257 62.300 -0.123 0.000 1.157 159 V CB -0.706 30.976 31.823 -0.236 0.000 0.772 159 V HN 0.510 nan 8.190 nan 0.000 0.498 160 H N -0.097 119.043 119.070 0.117 0.000 2.482 160 H HA 0.216 4.772 4.556 -0.000 0.000 0.286 160 H C 0.996 176.389 175.328 0.109 0.000 1.017 160 H CA 0.570 56.726 56.048 0.180 0.000 1.322 160 H CB 0.048 29.853 29.762 0.072 0.000 1.426 160 H HN 0.510 nan 8.280 nan 0.000 0.546 161 Q N 0.997 120.843 119.800 0.076 0.000 2.373 161 Q HA 0.069 4.409 4.340 -0.001 0.000 0.255 161 Q C -1.570 174.160 176.000 -0.451 0.000 0.980 161 Q CA -1.809 53.921 55.803 -0.121 0.000 0.882 161 Q CB 0.466 29.180 28.738 -0.041 0.000 1.249 161 Q HN 0.143 nan 8.270 nan 0.000 0.438 162 P HA -0.123 nan 4.420 nan 0.000 0.218 162 P C -0.283 176.871 177.300 -0.243 0.000 1.149 162 P CA 1.360 64.125 63.100 -0.559 0.000 0.817 162 P CB 0.412 31.949 31.700 -0.271 0.000 0.785 163 Q N -0.871 118.838 119.800 -0.151 0.000 2.506 163 Q HA 0.197 4.537 4.340 -0.001 0.000 0.242 163 Q C -1.974 173.993 176.000 -0.055 0.000 1.060 163 Q CA -1.912 53.847 55.803 -0.073 0.000 0.826 163 Q CB 1.158 29.866 28.738 -0.051 0.000 1.169 163 Q HN 0.108 nan 8.270 nan 0.000 0.521 164 P HA -0.178 nan 4.420 nan 0.000 0.218 164 P C 0.651 177.943 177.300 -0.014 0.000 1.148 164 P CA 1.200 64.290 63.100 -0.017 0.000 0.822 164 P CB 0.328 32.026 31.700 -0.004 0.000 0.784 165 L N -2.829 118.383 121.223 -0.019 0.000 2.558 165 L HA 0.259 4.599 4.340 -0.001 0.000 0.225 165 L C 1.224 178.082 176.870 -0.019 0.000 1.128 165 L CA 0.228 55.056 54.840 -0.020 0.000 0.868 165 L CB -0.887 41.160 42.059 -0.021 0.000 1.006 165 L HN 0.110 nan 8.230 nan 0.000 0.454 166 G N 0.080 108.867 108.800 -0.021 0.000 2.660 166 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.247 166 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.247 166 G C -0.567 174.321 174.900 -0.020 0.000 1.328 166 G CA -0.498 44.590 45.100 -0.020 0.000 0.884 166 G HN 0.333 nan 8.290 nan 0.000 0.531 167 A N -0.674 122.135 122.820 -0.018 0.000 2.306 167 A HA 0.853 5.173 4.320 -0.001 0.000 0.314 167 A C 1.622 179.198 177.584 -0.013 0.000 1.164 167 A CA 1.233 53.261 52.037 -0.016 0.000 0.822 167 A CB 0.726 19.717 19.000 -0.015 0.000 1.130 167 A HN 2.897 nan 8.150 nan 0.000 0.496 168 G N 1.575 110.369 108.800 -0.011 0.000 2.341 168 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.292 168 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.292 168 G C 0.517 175.411 174.900 -0.009 0.000 1.021 168 G CA 0.865 45.960 45.100 -0.009 0.000 0.905 168 G HN 2.066 nan 8.290 nan 0.000 0.508 169 S N -0.556 115.137 115.700 -0.011 0.000 2.614 169 S HA 0.635 5.104 4.470 -0.001 0.000 0.265 169 S C 0.003 174.598 174.600 -0.009 0.000 1.303 169 S CA -0.378 57.815 58.200 -0.012 0.000 1.000 169 S CB 1.626 64.817 63.200 -0.015 0.000 0.935 169 S HN 0.018 nan 8.310 nan 0.000 0.551 170 P HA 0.030 nan 4.420 nan 0.000 0.214 170 P C 0.442 177.738 177.300 -0.005 0.000 1.163 170 P CA 1.537 64.633 63.100 -0.007 0.000 0.889 170 P CB -0.575 31.120 31.700 -0.008 0.000 0.790 171 A N 0.771 123.586 122.820 -0.009 0.000 2.587 171 A HA 0.132 4.452 4.320 -0.001 0.000 0.235 171 A C -1.990 175.592 177.584 -0.002 0.000 1.044 171 A CA -0.563 51.470 52.037 -0.008 0.000 0.754 171 A CB -1.248 17.743 19.000 -0.014 0.000 0.968 171 A HN 0.119 nan 8.150 nan 0.000 0.509 172 P HA 0.291 nan 4.420 nan 0.000 0.265 172 P C -0.860 176.446 177.300 0.009 0.000 1.222 172 P CA 0.563 63.669 63.100 0.010 0.000 0.767 172 P CB 0.250 31.962 31.700 0.019 0.000 0.801 173 L N 5.580 126.808 121.223 0.008 0.000 2.354 173 L HA 0.599 4.938 4.340 -0.001 0.000 0.269 173 L C -1.654 175.223 176.870 0.012 0.000 1.005 173 L CA -1.980 52.865 54.840 0.008 0.000 0.819 173 L CB 1.780 43.840 42.059 0.001 0.000 1.311 173 L HN 0.289 nan 8.230 nan 0.000 0.423 174 P HA 0.414 nan 4.420 nan 0.000 0.279 174 P C -1.019 176.297 177.300 0.025 0.000 1.252 174 P CA -0.495 62.614 63.100 0.015 0.000 0.811 174 P CB 1.522 33.230 31.700 0.013 0.000 1.035 175 A N 1.350 124.183 122.820 0.021 0.000 2.340 175 A HA 0.155 4.474 4.320 -0.001 0.000 0.268 175 A C 1.073 178.691 177.584 0.056 0.000 1.100 175 A CA -0.427 51.625 52.037 0.025 0.000 0.803 175 A CB -0.010 18.983 19.000 -0.011 0.000 1.043 175 A HN 0.602 nan 8.150 nan 0.000 0.488 176 D N 0.374 120.833 120.400 0.098 0.000 2.224 176 D HA 0.191 4.831 4.640 -0.001 0.000 0.205 176 D C 0.680 177.089 176.300 0.183 0.000 0.965 176 D CA 1.857 55.965 54.000 0.181 0.000 0.852 176 D CB 0.197 41.186 40.800 0.316 0.000 0.947 176 D HN 0.698 nan 8.370 nan 0.000 0.494 177 A N -0.067 122.774 122.820 0.036 0.000 2.612 177 A HA 0.648 4.968 4.320 -0.001 0.000 0.293 177 A C -1.574 175.946 177.584 -0.106 0.000 1.075 177 A CA -0.615 51.417 52.037 -0.008 0.000 0.680 177 A CB 1.250 20.208 19.000 -0.070 0.000 1.279 177 A HN 0.038 nan 8.150 nan 0.000 0.411 178 L N 0.757 121.948 121.223 -0.054 0.000 2.370 178 L HA 0.755 5.095 4.340 -0.001 0.000 0.266 178 L C -1.023 175.790 176.870 -0.095 0.000 1.002 178 L CA -1.094 53.698 54.840 -0.079 0.000 0.818 178 L CB 2.164 44.203 42.059 -0.033 0.000 1.325 178 L HN 0.492 nan 8.230 nan 0.000 0.418 179 V N 1.057 120.901 119.914 -0.117 0.000 2.656 179 V HA 0.614 4.734 4.120 -0.001 0.000 0.307 179 V C -0.531 175.485 176.094 -0.130 0.000 1.051 179 V CA -0.431 61.799 62.300 -0.116 0.000 0.893 179 V CB 2.058 33.816 31.823 -0.108 0.000 0.999 179 V HN 0.762 nan 8.190 nan 0.000 0.426 180 S N 2.580 118.197 115.700 -0.139 0.000 2.614 180 S HA 0.825 5.294 4.470 -0.001 0.000 0.275 180 S C -0.874 173.628 174.600 -0.163 0.000 1.161 180 S CA -0.015 58.102 58.200 -0.138 0.000 0.969 180 S CB 1.464 64.590 63.200 -0.123 0.000 1.059 180 S HN 1.255 nan 8.310 nan 0.000 0.482 181 A N 3.025 125.760 122.820 -0.142 0.000 2.343 181 A HA 0.782 5.102 4.320 -0.001 0.000 0.308 181 A C -0.177 177.401 177.584 -0.009 0.000 1.092 181 A CA -0.591 51.327 52.037 -0.199 0.000 0.751 181 A CB -0.219 18.733 19.000 -0.080 0.000 1.203 181 A HN 1.383 nan 8.150 nan 0.000 0.452 182 F N 0.386 120.349 119.950 0.023 0.000 3.100 182 F HA -0.313 4.213 4.527 -0.000 0.000 0.283 182 F C 1.510 177.333 175.800 0.039 0.000 0.900 182 F CA 0.744 58.772 58.000 0.046 0.000 1.010 182 F CB -1.782 37.266 39.000 0.081 0.000 1.029 182 F HN 0.689 nan 8.300 nan 0.000 0.637 183 C N -0.018 119.348 119.300 0.109 0.000 3.544 183 C HA 0.132 4.592 4.460 -0.001 0.000 0.276 183 C C 2.651 177.673 174.990 0.053 0.000 1.526 183 C CA 0.870 59.907 59.018 0.033 0.000 1.636 183 C CB -1.083 26.619 27.740 -0.064 0.000 1.986 183 C HN 0.509 nan 8.230 nan 0.000 0.666 184 L N 2.182 123.403 121.223 -0.002 0.000 1.987 184 L HA -0.241 4.099 4.340 -0.001 0.000 0.230 184 L C 2.754 179.764 176.870 0.234 0.000 1.089 184 L CA 2.703 57.513 54.840 -0.050 0.000 0.802 184 L CB -1.374 40.451 42.059 -0.390 0.000 0.905 184 L HN 0.623 nan 8.230 nan 0.000 0.441 185 E N 0.825 121.322 120.200 0.495 0.000 2.396 185 E HA -0.201 4.149 4.350 -0.001 0.000 0.200 185 E C 1.610 178.421 176.600 0.351 0.000 1.023 185 E CA 1.458 58.159 56.400 0.501 0.000 0.857 185 E CB -0.073 29.886 29.700 0.432 0.000 0.775 185 E HN 0.542 nan 8.360 nan 0.000 0.525 186 A N 0.980 123.992 122.820 0.320 0.000 2.303 186 A HA 0.226 4.546 4.320 -0.001 0.000 0.217 186 A C 1.806 179.629 177.584 0.399 0.000 1.205 186 A CA 0.438 52.704 52.037 0.382 0.000 0.875 186 A CB 0.381 19.615 19.000 0.390 0.000 0.910 186 A HN 0.271 nan 8.150 nan 0.000 0.501 187 V N -4.260 115.815 119.914 0.268 0.000 3.330 187 V HA 0.400 4.520 4.120 -0.001 0.000 0.309 187 V C 0.041 176.320 176.094 0.309 0.000 1.481 187 V CA 0.069 62.511 62.300 0.238 0.000 1.068 187 V CB 0.047 31.842 31.823 -0.047 0.000 0.935 187 V HN 0.096 nan 8.190 nan 0.000 0.453 188 S N 2.672 118.547 115.700 0.292 0.000 2.474 188 S HA 0.568 5.038 4.470 -0.001 0.000 0.321 188 S C -1.907 172.818 174.600 0.209 0.000 1.080 188 S CA -0.664 57.713 58.200 0.295 0.000 1.106 188 S CB 1.947 65.351 63.200 0.340 0.000 0.984 188 S HN 0.281 nan 8.310 nan 0.000 0.464 189 P HA -0.030 nan 4.420 nan 0.000 0.220 189 P C -0.204 177.149 177.300 0.088 0.000 1.148 189 P CA 1.161 64.317 63.100 0.093 0.000 0.803 189 P CB 0.022 31.749 31.700 0.044 0.000 0.782 190 D N -4.126 116.332 120.400 0.096 0.000 2.643 190 D HA 0.100 4.740 4.640 -0.001 0.000 0.283 190 D C 0.437 176.798 176.300 0.101 0.000 1.242 190 D CA -0.840 53.206 54.000 0.076 0.000 0.863 190 D CB -0.104 40.724 40.800 0.047 0.000 1.382 190 D HN -0.286 nan 8.370 nan 0.000 0.444 191 L N 0.472 121.725 121.223 0.050 0.000 2.127 191 L HA 0.024 4.364 4.340 -0.001 0.000 0.211 191 L C 2.007 178.947 176.870 0.116 0.000 1.089 191 L CA 2.574 57.439 54.840 0.041 0.000 0.757 191 L CB -0.940 41.101 42.059 -0.030 0.000 0.899 191 L HN 0.668 nan 8.230 nan 0.000 0.434 192 A N -2.075 120.794 122.820 0.082 0.000 1.929 192 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 192 A C 2.489 180.122 177.584 0.082 0.000 1.176 192 A CA 1.491 53.570 52.037 0.070 0.000 0.628 192 A CB -0.886 18.138 19.000 0.040 0.000 0.816 192 A HN 0.478 nan 8.150 nan 0.000 0.444 193 S N -1.399 114.358 115.700 0.095 0.000 2.368 193 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 193 S C 1.749 176.439 174.600 0.149 0.000 1.029 193 S CA 1.490 59.748 58.200 0.098 0.000 0.988 193 S CB -0.552 62.697 63.200 0.083 0.000 0.838 193 S HN 0.543 nan 8.310 nan 0.000 0.462 194 F N 2.267 122.241 119.950 0.041 0.000 2.046 194 F HA -0.173 4.354 4.527 -0.001 0.000 0.297 194 F C 2.559 178.349 175.800 -0.016 0.000 1.123 194 F CA 2.439 60.456 58.000 0.029 0.000 1.199 194 F CB -0.860 38.154 39.000 0.024 0.000 0.972 194 F HN 0.268 nan 8.300 nan 0.000 0.474 195 Q N 0.724 120.670 119.800 0.244 0.000 2.112 195 Q HA -0.234 4.106 4.340 -0.001 0.000 0.206 195 Q C 2.266 178.217 176.000 -0.081 0.000 0.987 195 Q CA 2.104 57.963 55.803 0.095 0.000 0.858 195 Q CB -0.326 28.474 28.738 0.103 0.000 0.905 195 Q HN 0.413 nan 8.270 nan 0.000 0.420 196 R N -0.696 119.735 120.500 -0.116 0.000 2.075 196 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 196 R C 2.293 178.187 176.300 -0.676 0.000 1.126 196 R CA 1.055 56.960 56.100 -0.324 0.000 0.963 196 R CB -0.513 29.672 30.300 -0.192 0.000 0.858 196 R HN 0.368 nan 8.270 nan 0.000 0.435 197 A N 1.482 124.077 122.820 -0.374 0.000 1.883 197 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 197 A C 2.082 179.481 177.584 -0.307 0.000 1.186 197 A CA 1.160 53.011 52.037 -0.311 0.000 0.624 197 A CB -0.577 18.292 19.000 -0.219 0.000 0.822 197 A HN 0.228 nan 8.150 nan 0.000 0.444 198 L N 0.330 121.350 121.223 -0.338 0.000 2.043 198 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 198 L C 1.615 178.426 176.870 -0.099 0.000 1.075 198 L CA 2.574 57.276 54.840 -0.231 0.000 0.752 198 L CB -0.863 41.062 42.059 -0.225 0.000 0.891 198 L HN 0.376 nan 8.230 nan 0.000 0.432 199 D N -1.411 118.903 120.400 -0.142 0.000 2.144 199 D HA -0.182 4.458 4.640 -0.001 0.000 0.199 199 D C 2.008 178.321 176.300 0.023 0.000 0.984 199 D CA 1.662 55.623 54.000 -0.065 0.000 0.834 199 D CB -0.201 40.547 40.800 -0.087 0.000 0.955 199 D HN 0.612 nan 8.370 nan 0.000 0.465 200 H N 0.557 119.617 119.070 -0.016 0.000 2.326 200 H HA -0.031 4.524 4.556 -0.001 0.000 0.301 200 H C 2.438 177.751 175.328 -0.024 0.000 1.081 200 H CA 1.050 57.087 56.048 -0.018 0.000 1.334 200 H CB -0.044 29.707 29.762 -0.017 0.000 1.385 200 H HN 0.209 nan 8.280 nan 0.000 0.504 201 I N -0.716 119.901 120.570 0.079 0.000 2.394 201 I HA -0.131 4.039 4.170 -0.001 0.000 0.251 201 I C 1.647 177.791 176.117 0.045 0.000 1.136 201 I CA 1.363 62.682 61.300 0.031 0.000 1.425 201 I CB -0.409 37.579 38.000 -0.020 0.000 1.079 201 I HN 0.025 nan 8.210 nan 0.000 0.425 202 T N 1.342 115.935 114.554 0.064 0.000 2.929 202 T HA -0.129 4.221 4.350 -0.001 0.000 0.271 202 T C 1.894 176.601 174.700 0.012 0.000 1.085 202 T CA 1.977 64.120 62.100 0.071 0.000 1.125 202 T CB -0.659 68.241 68.868 0.054 0.000 0.874 202 T HN 0.724 nan 8.240 nan 0.000 0.494 203 T N 0.574 115.141 114.554 0.022 0.000 3.035 203 T HA 0.101 4.451 4.350 -0.001 0.000 0.268 203 T C 1.752 176.455 174.700 0.004 0.000 1.109 203 T CA 0.534 62.639 62.100 0.008 0.000 1.119 203 T CB -0.523 68.356 68.868 0.019 0.000 0.900 203 T HN 0.363 nan 8.240 nan 0.000 0.503 204 L N -0.359 120.871 121.223 0.012 0.000 2.509 204 L HA 0.396 4.735 4.340 -0.001 0.000 0.222 204 L C 0.605 177.481 176.870 0.010 0.000 1.123 204 L CA -0.197 54.647 54.840 0.006 0.000 0.856 204 L CB -0.164 41.895 42.059 0.001 0.000 0.985 204 L HN 0.249 nan 8.230 nan 0.000 0.456 205 L N 1.389 122.622 121.223 0.017 0.000 2.282 205 L HA 0.327 4.667 4.340 -0.001 0.000 0.288 205 L C 0.615 177.491 176.870 0.010 0.000 1.033 205 L CA -0.493 54.364 54.840 0.028 0.000 0.807 205 L CB 0.991 43.089 42.059 0.065 0.000 1.209 205 L HN 0.171 nan 8.230 nan 0.000 0.423 206 R N 4.815 125.329 120.500 0.023 0.000 2.784 206 R HA 0.338 4.677 4.340 -0.001 0.000 0.266 206 R C -2.381 173.915 176.300 -0.007 0.000 1.044 206 R CA -1.178 54.930 56.100 0.013 0.000 1.151 206 R CB -0.559 29.762 30.300 0.036 0.000 1.037 206 R HN 0.427 nan 8.270 nan 0.000 0.478 207 P HA 0.075 nan 4.420 nan 0.000 0.271 207 P C 0.338 177.618 177.300 -0.034 0.000 1.220 207 P CA 0.988 64.058 63.100 -0.050 0.000 0.768 207 P CB 1.078 32.751 31.700 -0.045 0.000 0.848 208 G N 1.841 110.602 108.800 -0.065 0.000 2.225 208 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.254 208 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.254 208 G C 0.653 175.504 174.900 -0.081 0.000 0.988 208 G CA -0.120 44.942 45.100 -0.063 0.000 0.625 208 G HN 0.880 nan 8.290 nan 0.000 0.527 209 G N -0.660 108.125 108.800 -0.025 0.000 2.651 209 G HA2 0.517 4.476 3.960 -0.001 0.000 0.260 209 G HA3 0.517 4.476 3.960 -0.001 0.000 0.260 209 G C -0.335 174.546 174.900 -0.033 0.000 1.216 209 G CA -0.182 44.959 45.100 0.069 0.000 0.913 209 G HN 0.503 nan 8.290 nan 0.000 0.535 210 H N -0.901 118.286 119.070 0.196 0.000 2.572 210 H HA 0.441 4.996 4.556 -0.001 0.000 0.359 210 H C -1.001 174.416 175.328 0.148 0.000 1.134 210 H CA -0.549 55.642 56.048 0.238 0.000 1.187 210 H CB 2.403 32.355 29.762 0.318 0.000 1.597 210 H HN 0.343 nan 8.280 nan 0.000 0.524 211 L N 3.244 124.597 121.223 0.216 0.000 2.362 211 L HA 0.402 4.742 4.340 -0.001 0.000 0.275 211 L C -1.550 175.294 176.870 -0.043 0.000 0.998 211 L CA -0.502 54.348 54.840 0.017 0.000 0.820 211 L CB 1.224 43.184 42.059 -0.166 0.000 1.270 211 L HN 0.463 nan 8.230 nan 0.000 0.415 212 L N 6.115 127.264 121.223 -0.123 0.000 2.298 212 L HA 0.539 4.878 4.340 -0.001 0.000 0.284 212 L C -1.146 175.571 176.870 -0.255 0.000 1.013 212 L CA -0.693 53.999 54.840 -0.246 0.000 0.824 212 L CB 1.696 43.629 42.059 -0.208 0.000 1.221 212 L HN 0.550 nan 8.230 nan 0.000 0.418 213 L N 5.301 126.316 121.223 -0.347 0.000 2.381 213 L HA 0.642 4.981 4.340 -0.001 0.000 0.274 213 L C -0.867 175.843 176.870 -0.267 0.000 0.988 213 L CA 0.003 54.720 54.840 -0.206 0.000 0.824 213 L CB 1.802 43.825 42.059 -0.059 0.000 1.263 213 L HN 0.402 nan 8.230 nan 0.000 0.410 214 I N 4.090 124.425 120.570 -0.390 0.000 2.545 214 I HA 0.873 5.043 4.170 -0.001 0.000 0.292 214 I C 0.190 175.578 176.117 -1.216 0.000 1.040 214 I CA -0.466 60.406 61.300 -0.714 0.000 1.068 214 I CB 2.141 39.870 38.000 -0.451 0.000 1.251 214 I HN 0.733 nan 8.210 nan 0.000 0.424 215 G N 3.138 110.831 108.800 -1.845 0.000 2.559 215 G HA2 0.645 4.605 3.960 -0.001 0.000 0.291 215 G HA3 0.645 4.605 3.960 -0.001 0.000 0.291 215 G C -1.683 173.031 174.900 -0.309 0.000 1.424 215 G CA -0.580 43.863 45.100 -1.095 0.000 0.786 215 G HN 0.748 nan 8.290 nan 0.000 0.485 216 A N -0.383 122.646 122.820 0.348 0.000 2.425 216 A HA 0.678 4.998 4.320 -0.001 0.000 0.249 216 A C -0.027 177.766 177.584 0.349 0.000 1.084 216 A CA -0.001 52.253 52.037 0.361 0.000 0.781 216 A CB 0.136 19.297 19.000 0.269 0.000 1.019 216 A HN 0.689 nan 8.150 nan 0.000 0.490 217 L N 1.882 123.260 121.223 0.257 0.000 2.307 217 L HA 0.390 4.729 4.340 -0.001 0.000 0.284 217 L C 0.067 176.984 176.870 0.078 0.000 1.023 217 L CA -0.502 54.446 54.840 0.181 0.000 0.810 217 L CB 1.192 43.350 42.059 0.165 0.000 1.231 217 L HN 0.822 nan 8.230 nan 0.000 0.423 218 E N 1.021 121.246 120.200 0.041 0.000 2.360 218 E HA -0.248 4.102 4.350 -0.001 0.000 0.238 218 E C -0.254 176.353 176.600 0.011 0.000 1.186 218 E CA 0.807 57.215 56.400 0.015 0.000 0.719 218 E CB -1.075 28.626 29.700 0.001 0.000 1.236 218 E HN 0.723 nan 8.360 nan 0.000 0.386 219 E N -0.042 120.175 120.200 0.029 0.000 2.179 219 E HA 0.428 4.777 4.350 -0.001 0.000 0.275 219 E C 0.747 177.376 176.600 0.048 0.000 0.945 219 E CA 0.304 56.703 56.400 -0.001 0.000 0.792 219 E CB 0.931 30.638 29.700 0.012 0.000 1.125 219 E HN 0.075 nan 8.360 nan 0.000 0.397 220 S N 4.148 119.874 115.700 0.043 0.000 2.559 220 S HA 0.225 4.695 4.470 -0.001 0.000 0.226 220 S C -0.142 174.638 174.600 0.301 0.000 1.030 220 S CA -0.740 57.562 58.200 0.171 0.000 0.956 220 S CB 0.102 63.430 63.200 0.215 0.000 0.900 220 S HN 0.620 nan 8.310 nan 0.000 0.510 221 W N 0.348 121.718 121.300 0.117 0.000 3.146 221 W HA 0.661 5.321 4.660 -0.000 0.000 0.319 221 W C -2.140 174.501 176.519 0.202 0.000 1.258 221 W CA -1.620 55.788 57.345 0.105 0.000 1.189 221 W CB 0.205 29.680 29.460 0.025 0.000 1.412 221 W HN 0.164 nan 8.180 nan 0.000 0.567 222 Y N 0.103 120.575 120.300 0.288 0.000 2.609 222 Y HA 0.775 5.325 4.550 -0.000 0.000 0.336 222 Y C -1.779 174.313 175.900 0.320 0.000 1.129 222 Y CA -1.777 56.416 58.100 0.154 0.000 1.040 222 Y CB 1.220 39.695 38.460 0.026 0.000 1.310 222 Y HN 0.389 nan 8.280 nan 0.000 0.460 223 L N 2.770 124.189 121.223 0.327 0.000 2.334 223 L HA 0.851 5.191 4.340 -0.001 0.000 0.275 223 L C -0.018 176.936 176.870 0.140 0.000 1.036 223 L CA -1.047 53.886 54.840 0.156 0.000 0.807 223 L CB 1.969 44.146 42.059 0.197 0.000 1.231 223 L HN 0.961 nan 8.230 nan 0.000 0.438 224 A N 2.091 124.899 122.820 -0.020 0.000 3.234 224 A HA 0.652 4.971 4.320 -0.001 0.000 0.247 224 A C 0.414 177.909 177.584 -0.149 0.000 0.938 224 A CA 0.189 52.158 52.037 -0.113 0.000 1.039 224 A CB 0.114 18.905 19.000 -0.348 0.000 1.197 224 A HN 1.016 nan 8.150 nan 0.000 0.498 225 G N 0.432 109.194 108.800 -0.063 0.000 2.754 225 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.241 225 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.241 225 G C 0.778 175.657 174.900 -0.036 0.000 1.281 225 G CA 0.312 45.384 45.100 -0.047 0.000 0.971 225 G HN 0.278 nan 8.290 nan 0.000 0.569 226 E N 1.275 121.454 120.200 -0.035 0.000 2.047 226 E HA 0.207 4.557 4.350 -0.001 0.000 0.191 226 E C 1.960 178.530 176.600 -0.050 0.000 0.987 226 E CA 1.082 57.462 56.400 -0.033 0.000 0.799 226 E CB -0.750 28.938 29.700 -0.020 0.000 0.752 226 E HN 1.262 nan 8.360 nan 0.000 0.449 227 A N 2.252 125.037 122.820 -0.059 0.000 2.537 227 A HA 0.021 4.341 4.320 -0.001 0.000 0.260 227 A C 0.431 177.938 177.584 -0.127 0.000 1.082 227 A CA 0.251 52.233 52.037 -0.091 0.000 0.765 227 A CB -0.441 18.508 19.000 -0.086 0.000 1.019 227 A HN 0.084 nan 8.150 nan 0.000 0.507 228 R N 3.466 123.889 120.500 -0.128 0.000 2.247 228 R HA 0.503 4.843 4.340 -0.001 0.000 0.329 228 R C -1.259 174.942 176.300 -0.165 0.000 1.014 228 R CA -0.450 55.577 56.100 -0.121 0.000 0.907 228 R CB 0.026 30.253 30.300 -0.122 0.000 1.146 228 R HN 0.632 nan 8.270 nan 0.000 0.499 229 L N 2.266 123.299 121.223 -0.318 0.000 2.399 229 L HA 0.442 4.782 4.340 -0.001 0.000 0.265 229 L C 0.436 177.241 176.870 -0.108 0.000 1.089 229 L CA -0.420 54.208 54.840 -0.353 0.000 0.802 229 L CB 1.794 43.435 42.059 -0.698 0.000 1.180 229 L HN 0.468 nan 8.230 nan 0.000 0.454 230 T N 1.287 115.830 114.554 -0.018 0.000 2.837 230 T HA 0.608 4.957 4.350 -0.001 0.000 0.285 230 T C -0.404 174.406 174.700 0.183 0.000 0.984 230 T CA -0.399 61.766 62.100 0.109 0.000 1.049 230 T CB 1.319 70.233 68.868 0.077 0.000 0.947 230 T HN 0.253 nan 8.240 nan 0.000 0.472 231 V N 3.232 123.281 119.914 0.225 0.000 2.604 231 V HA 0.425 4.545 4.120 -0.001 0.000 0.305 231 V C 0.019 176.218 176.094 0.175 0.000 1.043 231 V CA -0.997 61.448 62.300 0.241 0.000 0.888 231 V CB 2.098 34.086 31.823 0.274 0.000 0.995 231 V HN 0.694 nan 8.190 nan 0.000 0.429 232 V N 7.586 127.599 119.914 0.165 0.000 2.415 232 V HA 0.336 4.456 4.120 -0.001 0.000 0.267 232 V C -1.937 174.194 176.094 0.061 0.000 1.042 232 V CA -1.534 60.828 62.300 0.103 0.000 1.000 232 V CB 1.237 33.118 31.823 0.097 0.000 1.015 232 V HN 0.815 nan 8.190 nan 0.000 0.478 233 P HA 0.167 nan 4.420 nan 0.000 0.271 233 P C -0.538 176.734 177.300 -0.047 0.000 1.233 233 P CA 0.366 63.476 63.100 0.016 0.000 0.764 233 P CB 1.030 32.743 31.700 0.022 0.000 0.825 234 V N 1.092 120.960 119.914 -0.078 0.000 3.046 234 V HA 0.842 4.962 4.120 -0.001 0.000 0.316 234 V C 0.058 176.073 176.094 -0.132 0.000 1.104 234 V CA -0.977 61.215 62.300 -0.181 0.000 1.006 234 V CB 1.751 33.338 31.823 -0.393 0.000 1.058 234 V HN 0.632 nan 8.190 nan 0.000 0.440 235 S N 0.232 115.833 115.700 -0.165 0.000 2.704 235 S HA 0.481 4.950 4.470 -0.001 0.000 0.305 235 S C 0.795 175.289 174.600 -0.177 0.000 1.107 235 S CA 0.204 58.332 58.200 -0.120 0.000 0.993 235 S CB 1.693 64.839 63.200 -0.090 0.000 1.110 235 S HN 1.021 nan 8.310 nan 0.000 0.534 236 E N 0.399 120.528 120.200 -0.118 0.000 2.058 236 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 236 E C 1.371 177.884 176.600 -0.144 0.000 0.997 236 E CA 1.568 57.889 56.400 -0.132 0.000 0.801 236 E CB -0.114 29.565 29.700 -0.035 0.000 0.746 236 E HN 0.678 nan 8.360 nan 0.000 0.450 237 E N 0.648 120.787 120.200 -0.101 0.000 2.106 237 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 237 E C 1.950 178.485 176.600 -0.108 0.000 0.984 237 E CA 0.981 57.331 56.400 -0.084 0.000 0.806 237 E CB -0.194 29.471 29.700 -0.057 0.000 0.750 237 E HN 0.455 nan 8.360 nan 0.000 0.458 238 E N 0.416 120.531 120.200 -0.142 0.000 2.077 238 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 238 E C 2.196 178.673 176.600 -0.206 0.000 0.989 238 E CA 1.130 57.428 56.400 -0.169 0.000 0.800 238 E CB 0.024 29.596 29.700 -0.213 0.000 0.746 238 E HN 0.029 nan 8.360 nan 0.000 0.452 239 V N 1.190 120.927 119.914 -0.296 0.000 2.343 239 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 239 V C 2.430 178.426 176.094 -0.163 0.000 1.051 239 V CA 1.898 64.008 62.300 -0.317 0.000 1.036 239 V CB -0.524 30.909 31.823 -0.651 0.000 0.654 239 V HN 0.215 nan 8.190 nan 0.000 0.451 240 R N 0.069 120.483 120.500 -0.144 0.000 2.083 240 R HA -0.244 4.095 4.340 -0.001 0.000 0.237 240 R C 2.397 178.672 176.300 -0.042 0.000 1.137 240 R CA 2.129 58.181 56.100 -0.080 0.000 0.951 240 R CB -0.260 30.003 30.300 -0.062 0.000 0.851 240 R HN 0.502 nan 8.270 nan 0.000 0.434 241 E N 0.454 120.628 120.200 -0.043 0.000 2.077 241 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 241 E C 1.649 178.257 176.600 0.013 0.000 0.989 241 E CA 1.737 58.127 56.400 -0.017 0.000 0.800 241 E CB -0.274 29.410 29.700 -0.026 0.000 0.746 241 E HN 0.437 nan 8.360 nan 0.000 0.452 242 A N 0.298 123.135 122.820 0.028 0.000 1.940 242 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 242 A C 2.346 179.991 177.584 0.101 0.000 1.176 242 A CA 1.502 53.596 52.037 0.096 0.000 0.631 242 A CB -0.705 18.431 19.000 0.226 0.000 0.814 242 A HN 0.340 nan 8.150 nan 0.000 0.446 243 L N -0.820 120.447 121.223 0.073 0.000 2.027 243 L HA -0.137 4.202 4.340 -0.001 0.000 0.206 243 L C 2.548 179.530 176.870 0.186 0.000 1.074 243 L CA 0.998 55.904 54.840 0.111 0.000 0.745 243 L CB -0.561 41.481 42.059 -0.029 0.000 0.898 243 L HN 0.234 nan 8.230 nan 0.000 0.433 244 V N -0.185 119.781 119.914 0.085 0.000 2.287 244 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 244 V C 2.665 178.786 176.094 0.046 0.000 1.053 244 V CA 1.856 64.190 62.300 0.057 0.000 1.027 244 V CB -0.581 31.254 31.823 0.019 0.000 0.646 244 V HN 0.368 nan 8.190 nan 0.000 0.447 245 R N 0.226 120.754 120.500 0.045 0.000 2.127 245 R HA -0.119 4.221 4.340 -0.001 0.000 0.238 245 R C 2.273 178.588 176.300 0.025 0.000 1.134 245 R CA 1.685 57.803 56.100 0.030 0.000 0.975 245 R CB -0.409 29.912 30.300 0.034 0.000 0.865 245 R HN 0.482 nan 8.270 nan 0.000 0.447 246 S N -1.377 114.364 115.700 0.067 0.000 2.603 246 S HA 0.184 4.653 4.470 -0.001 0.000 0.220 246 S C 0.715 175.241 174.600 -0.124 0.000 0.967 246 S CA 0.653 58.872 58.200 0.031 0.000 0.920 246 S CB 0.953 64.252 63.200 0.165 0.000 0.773 246 S HN 0.650 nan 8.310 nan 0.000 0.529 247 G N 0.747 109.484 108.800 -0.104 0.000 2.167 247 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.194 247 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.194 247 G C -0.453 174.258 174.900 -0.314 0.000 1.027 247 G CA -0.609 44.371 45.100 -0.201 0.000 0.717 247 G HN 0.424 nan 8.290 nan 0.000 0.501 248 Y N -0.192 120.073 120.300 -0.058 0.000 2.409 248 Y HA 0.610 5.159 4.550 -0.001 0.000 0.339 248 Y C 0.665 176.512 175.900 -0.088 0.000 1.033 248 Y CA -0.915 57.139 58.100 -0.077 0.000 1.094 248 Y CB 1.553 39.971 38.460 -0.070 0.000 1.210 248 Y HN 0.129 nan 8.280 nan 0.000 0.456 249 K N 2.104 122.535 120.400 0.050 0.000 2.234 249 K HA 0.461 4.780 4.320 -0.001 0.000 0.282 249 K C -1.236 175.329 176.600 -0.058 0.000 1.039 249 K CA -0.423 55.847 56.287 -0.027 0.000 0.928 249 K CB 0.633 33.083 32.500 -0.084 0.000 1.039 249 K HN 0.501 nan 8.250 nan 0.000 0.470 250 V N 6.758 126.629 119.914 -0.071 0.000 2.389 250 V HA 0.131 4.251 4.120 -0.001 0.000 0.264 250 V C 1.209 177.198 176.094 -0.174 0.000 1.049 250 V CA -0.391 61.845 62.300 -0.108 0.000 0.932 250 V CB 0.882 32.668 31.823 -0.063 0.000 1.011 250 V HN 0.799 nan 8.190 nan 0.000 0.475 251 R N 2.260 122.568 120.500 -0.319 0.000 2.140 251 R HA 0.179 4.518 4.340 -0.001 0.000 0.213 251 R C 0.079 176.254 176.300 -0.207 0.000 1.059 251 R CA 0.477 56.294 56.100 -0.472 0.000 1.000 251 R CB 0.157 29.701 30.300 -1.261 0.000 0.910 251 R HN 0.778 nan 8.270 nan 0.000 0.455 252 D N -0.798 119.581 120.400 -0.036 0.000 2.886 252 D HA 0.300 4.940 4.640 -0.001 0.000 0.216 252 D C -2.034 174.361 176.300 0.158 0.000 1.256 252 D CA -0.533 53.559 54.000 0.154 0.000 0.844 252 D CB 1.292 42.329 40.800 0.395 0.000 1.669 252 D HN -0.181 nan 8.370 nan 0.000 0.513 253 L N 3.802 125.131 121.223 0.176 0.000 2.541 253 L HA 0.572 4.912 4.340 -0.001 0.000 0.266 253 L C -1.358 175.673 176.870 0.269 0.000 0.966 253 L CA -0.265 54.691 54.840 0.194 0.000 0.871 253 L CB 1.149 43.265 42.059 0.095 0.000 1.232 253 L HN 0.580 nan 8.230 nan 0.000 0.408 254 R N 2.056 122.805 120.500 0.415 0.000 2.807 254 R HA 0.905 5.244 4.340 -0.001 0.000 0.276 254 R C -1.052 175.594 176.300 0.578 0.000 0.979 254 R CA -0.806 55.571 56.100 0.461 0.000 0.928 254 R CB 1.823 32.413 30.300 0.485 0.000 1.191 254 R HN 0.434 nan 8.270 nan 0.000 0.471 255 T N 1.551 116.357 114.554 0.421 0.000 2.829 255 T HA 0.283 4.633 4.350 -0.001 0.000 0.280 255 T C -1.706 172.996 174.700 0.004 0.000 0.999 255 T CA -0.498 61.748 62.100 0.243 0.000 0.983 255 T CB 0.857 69.801 68.868 0.125 0.000 0.968 255 T HN 0.506 nan 8.240 nan 0.000 0.446 256 Y N 3.662 123.644 120.300 -0.531 0.000 2.328 256 Y HA 0.605 5.155 4.550 -0.001 0.000 0.337 256 Y C -0.726 174.918 175.900 -0.427 0.000 0.966 256 Y CA -1.207 56.383 58.100 -0.851 0.000 1.136 256 Y CB 0.578 37.953 38.460 -1.808 0.000 1.170 256 Y HN 0.560 nan 8.280 nan 0.000 0.470 257 I N 7.857 127.942 120.570 -0.809 0.000 2.312 257 I HA 0.133 4.302 4.170 -0.001 0.000 0.291 257 I C -0.077 175.611 176.117 -0.715 0.000 1.031 257 I CA -0.562 60.403 61.300 -0.558 0.000 1.293 257 I CB 0.897 38.681 38.000 -0.361 0.000 1.403 257 I HN 0.659 nan 8.210 nan 0.000 0.484 258 M N 10.117 129.498 119.600 -0.366 0.000 2.356 258 M HA 0.172 4.652 4.480 -0.001 0.000 0.348 258 M C -2.286 173.878 176.300 -0.227 0.000 1.595 258 M CA -1.126 54.046 55.300 -0.213 0.000 1.095 258 M CB -0.117 32.429 32.600 -0.089 0.000 1.963 258 M HN 0.193 nan 8.290 nan 0.000 0.459 259 P HA 0.147 nan 4.420 nan 0.000 0.271 259 P C -0.173 177.026 177.300 -0.167 0.000 1.218 259 P CA -0.065 62.929 63.100 -0.177 0.000 0.780 259 P CB 0.607 32.222 31.700 -0.142 0.000 0.901 260 A N 2.784 125.564 122.820 -0.066 0.000 1.927 260 A HA -0.267 4.053 4.320 -0.001 0.000 0.220 260 A C 1.841 179.409 177.584 -0.027 0.000 1.185 260 A CA 2.447 54.464 52.037 -0.033 0.000 0.639 260 A CB -1.888 17.120 19.000 0.013 0.000 0.820 260 A HN 0.852 nan 8.150 nan 0.000 0.451 261 H N -1.864 117.191 119.070 -0.026 0.000 2.547 261 H HA 0.287 4.843 4.556 -0.001 0.000 0.272 261 H C 1.321 176.634 175.328 -0.024 0.000 0.989 261 H CA 1.025 57.060 56.048 -0.021 0.000 1.214 261 H CB -0.292 29.460 29.762 -0.018 0.000 1.389 261 H HN 0.371 nan 8.280 nan 0.000 0.577 262 L N 0.032 120.920 121.223 -0.558 0.000 2.567 262 L HA 0.115 4.455 4.340 -0.001 0.000 0.225 262 L C 0.314 177.069 176.870 -0.192 0.000 1.119 262 L CA 0.171 54.794 54.840 -0.362 0.000 0.871 262 L CB 0.030 41.869 42.059 -0.367 0.000 1.036 262 L HN 0.316 nan 8.230 nan 0.000 0.459 263 Q N 0.296 120.007 119.800 -0.149 0.000 2.423 263 Q HA 0.048 4.388 4.340 -0.001 0.000 0.235 263 Q C 0.932 176.896 176.000 -0.060 0.000 1.100 263 Q CA -0.061 55.681 55.803 -0.103 0.000 0.908 263 Q CB 0.608 29.296 28.738 -0.083 0.000 1.312 263 Q HN 0.176 nan 8.270 nan 0.000 0.497 264 T N -2.073 112.443 114.554 -0.063 0.000 3.044 264 T HA 0.304 4.654 4.350 -0.001 0.000 0.260 264 T C 1.210 175.919 174.700 0.014 0.000 1.019 264 T CA 0.173 62.258 62.100 -0.025 0.000 0.921 264 T CB 0.565 69.409 68.868 -0.041 0.000 1.053 264 T HN 0.668 nan 8.240 nan 0.000 0.533 265 G N 1.398 110.214 108.800 0.027 0.000 2.141 265 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.242 265 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.242 265 G C 0.856 175.878 174.900 0.204 0.000 0.982 265 G CA 0.445 45.636 45.100 0.152 0.000 0.662 265 G HN 1.273 nan 8.290 nan 0.000 0.527 266 V N -1.987 117.955 119.914 0.047 0.000 3.406 266 V HA 0.477 4.596 4.120 -0.001 0.000 0.263 266 V C 0.578 176.640 176.094 -0.054 0.000 1.172 266 V CA 1.555 63.893 62.300 0.064 0.000 1.140 266 V CB -0.340 31.469 31.823 -0.024 0.000 0.784 266 V HN 0.854 nan 8.190 nan 0.000 0.467 267 D N -0.658 119.493 120.400 -0.415 0.000 2.865 267 D HA 0.223 4.863 4.640 -0.001 0.000 0.343 267 D C -0.755 174.876 176.300 -1.115 0.000 1.372 267 D CA 0.209 53.599 54.000 -1.017 0.000 0.862 267 D CB 0.103 40.627 40.800 -0.460 0.000 1.425 267 D HN 0.137 nan 8.370 nan 0.000 0.501 268 D N -0.151 119.592 120.400 -1.094 0.000 2.696 268 D HA 0.168 4.808 4.640 -0.001 0.000 0.269 268 D C -0.109 176.009 176.300 -0.303 0.000 1.319 268 D CA -0.419 53.243 54.000 -0.563 0.000 0.826 268 D CB -0.075 40.466 40.800 -0.432 0.000 1.086 268 D HN 0.255 nan 8.370 nan 0.000 0.481 269 V N 1.099 120.849 119.914 -0.274 0.000 2.788 269 V HA 0.005 4.125 4.120 -0.001 0.000 0.307 269 V C 0.892 176.926 176.094 -0.100 0.000 1.069 269 V CA 0.447 62.662 62.300 -0.141 0.000 1.173 269 V CB 1.108 32.858 31.823 -0.121 0.000 0.925 269 V HN 0.098 nan 8.190 nan 0.000 0.492 270 K N 4.404 124.773 120.400 -0.053 0.000 2.399 270 K HA 0.390 4.710 4.320 -0.001 0.000 0.196 270 K C 0.433 177.001 176.600 -0.054 0.000 1.103 270 K CA 0.918 57.172 56.287 -0.054 0.000 0.986 270 K CB 1.074 33.551 32.500 -0.038 0.000 0.952 270 K HN 0.860 nan 8.250 nan 0.000 0.541 271 G N 0.101 108.897 108.800 -0.007 0.000 2.550 271 G HA2 0.466 4.426 3.960 -0.001 0.000 0.293 271 G HA3 0.466 4.426 3.960 -0.001 0.000 0.293 271 G C -1.707 173.254 174.900 0.102 0.000 1.402 271 G CA -0.529 44.575 45.100 0.006 0.000 0.784 271 G HN -0.159 nan 8.290 nan 0.000 0.482 272 V N 0.263 120.238 119.914 0.102 0.000 2.789 272 V HA 0.741 4.860 4.120 -0.001 0.000 0.311 272 V C -0.738 175.475 176.094 0.199 0.000 1.073 272 V CA -0.745 61.643 62.300 0.148 0.000 0.921 272 V CB 1.391 33.309 31.823 0.158 0.000 1.009 272 V HN 0.917 nan 8.190 nan 0.000 0.426 273 F N 2.590 122.680 119.950 0.234 0.000 2.507 273 F HA 0.889 5.416 4.527 -0.001 0.000 0.327 273 F C -1.193 174.862 175.800 0.425 0.000 1.068 273 F CA -1.516 56.670 58.000 0.310 0.000 0.965 273 F CB 1.529 40.623 39.000 0.157 0.000 1.192 273 F HN 0.411 nan 8.300 nan 0.000 0.476 274 F N 2.437 122.669 119.950 0.471 0.000 2.518 274 F HA 0.819 5.345 4.527 -0.001 0.000 0.323 274 F C -1.318 174.645 175.800 0.272 0.000 1.129 274 F CA -0.999 57.121 58.000 0.200 0.000 0.920 274 F CB 1.409 40.398 39.000 -0.018 0.000 1.160 274 F HN 0.934 nan 8.300 nan 0.000 0.440 275 A N 5.437 127.944 122.820 -0.523 0.000 2.343 275 A HA 0.578 4.898 4.320 -0.001 0.000 0.316 275 A C -2.305 174.942 177.584 -0.561 0.000 1.104 275 A CA -0.462 51.375 52.037 -0.334 0.000 0.768 275 A CB 0.623 19.589 19.000 -0.057 0.000 1.213 275 A HN 0.835 nan 8.150 nan 0.000 0.456 276 W N 3.303 124.329 121.300 -0.458 0.000 2.294 276 W HA 0.678 5.337 4.660 -0.001 0.000 0.314 276 W C -0.570 175.859 176.519 -0.151 0.000 1.044 276 W CA -1.252 55.921 57.345 -0.287 0.000 1.284 276 W CB 0.967 30.370 29.460 -0.094 0.000 1.231 276 W HN 0.940 nan 8.180 nan 0.000 0.419 277 A N 5.380 128.235 122.820 0.059 0.000 2.371 277 A HA 0.617 4.937 4.320 -0.001 0.000 0.311 277 A C -1.331 176.278 177.584 0.042 0.000 1.068 277 A CA -0.737 51.231 52.037 -0.115 0.000 0.744 277 A CB 1.791 20.574 19.000 -0.361 0.000 1.239 277 A HN 0.608 nan 8.150 nan 0.000 0.435 278 Q N 1.595 121.392 119.800 -0.005 0.000 2.333 278 Q HA 0.351 4.691 4.340 -0.001 0.000 0.265 278 Q C -0.523 175.505 176.000 0.047 0.000 0.989 278 Q CA -0.583 55.159 55.803 -0.101 0.000 0.842 278 Q CB 1.100 29.627 28.738 -0.351 0.000 1.262 278 Q HN 0.692 nan 8.270 nan 0.000 0.451 279 K N 3.567 123.970 120.400 0.004 0.000 2.402 279 K HA 0.108 4.427 4.320 -0.001 0.000 0.285 279 K C -0.756 175.723 176.600 -0.201 0.000 1.054 279 K CA -0.303 55.829 56.287 -0.258 0.000 1.001 279 K CB 0.520 32.847 32.500 -0.288 0.000 0.946 279 K HN 0.460 nan 8.250 nan 0.000 0.473 280 V N 4.226 124.015 119.914 -0.207 0.000 2.557 280 V HA 0.121 4.241 4.120 -0.001 0.000 0.301 280 V C 0.998 177.021 176.094 -0.119 0.000 1.026 280 V CA 0.896 63.114 62.300 -0.138 0.000 1.137 280 V CB 0.563 32.314 31.823 -0.120 0.000 0.917 280 V HN 1.000 nan 8.190 nan 0.000 0.484 281 G N 0.000 108.749 108.800 -0.085 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925