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 3kpy_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.710 177.584 0.210 0.000 1.274 24 A CA 0.000 52.134 52.037 0.162 0.000 0.836 24 A CB 0.000 19.030 19.000 0.049 0.000 0.831 25 S N 0.946 116.738 115.700 0.153 0.000 2.470 25 S HA 0.245 4.715 4.470 0.001 0.000 0.225 25 S C 2.053 176.731 174.600 0.130 0.000 1.006 25 S CA 1.029 59.315 58.200 0.144 0.000 0.934 25 S CB -0.093 63.163 63.200 0.093 0.000 0.778 25 S HN 1.109 nan 8.310 nan 0.000 0.517 26 A N 0.942 123.817 122.820 0.092 0.000 1.940 26 A HA -0.094 4.227 4.320 0.001 0.000 0.219 26 A C 1.703 179.291 177.584 0.007 0.000 1.176 26 A CA 1.200 53.240 52.037 0.005 0.000 0.631 26 A CB -0.982 17.971 19.000 -0.080 0.000 0.814 26 A HN 0.552 nan 8.150 nan 0.000 0.446 27 Y N 0.009 120.383 120.300 0.124 0.000 2.639 27 Y HA -0.111 4.440 4.550 0.001 0.000 0.297 27 Y C 2.343 178.366 175.900 0.206 0.000 1.151 27 Y CA 1.039 59.244 58.100 0.174 0.000 1.335 27 Y CB 0.185 38.715 38.460 0.116 0.000 0.994 27 Y HN 0.331 nan 8.280 nan 0.000 0.548 28 Q N -0.274 119.690 119.800 0.274 0.000 2.435 28 Q HA 0.006 4.347 4.340 0.001 0.000 0.207 28 Q C 1.474 177.575 176.000 0.168 0.000 0.956 28 Q CA 0.881 56.808 55.803 0.207 0.000 0.917 28 Q CB 0.073 28.905 28.738 0.156 0.000 0.997 28 Q HN 0.519 nan 8.270 nan 0.000 0.497 29 R N -0.828 119.763 120.500 0.151 0.000 2.362 29 R HA 0.155 4.496 4.340 0.001 0.000 0.227 29 R C 0.071 176.453 176.300 0.136 0.000 0.905 29 R CA -0.417 55.747 56.100 0.108 0.000 1.067 29 R CB 0.229 30.556 30.300 0.045 0.000 1.078 29 R HN 0.048 nan 8.270 nan 0.000 0.516 30 F N 3.321 123.297 119.950 0.042 0.000 2.571 30 F HA -0.061 4.467 4.527 0.001 0.000 0.390 30 F C 0.011 175.863 175.800 0.087 0.000 1.043 30 F CA 0.371 58.405 58.000 0.057 0.000 1.164 30 F CB 0.384 39.472 39.000 0.146 0.000 1.049 30 F HN -0.052 nan 8.300 nan 0.000 0.552 31 E N 8.626 128.719 120.200 -0.180 0.000 2.081 31 E HA 0.137 4.488 4.350 0.001 0.000 0.281 31 E C -1.895 174.641 176.600 -0.107 0.000 0.986 31 E CA -1.751 54.622 56.400 -0.044 0.000 0.796 31 E CB 1.146 30.823 29.700 -0.039 0.000 1.085 31 E HN 0.472 nan 8.360 nan 0.000 0.398 32 P HA -0.221 nan 4.420 nan 0.000 0.214 32 P C 1.157 178.558 177.300 0.169 0.000 1.163 32 P CA 1.128 64.401 63.100 0.289 0.000 0.889 32 P CB 0.283 32.158 31.700 0.291 0.000 0.790 33 R N -0.379 120.191 120.500 0.117 0.000 2.081 33 R HA -0.034 4.306 4.340 0.001 0.000 0.235 33 R C 2.268 178.604 176.300 0.061 0.000 1.131 33 R CA 1.775 57.932 56.100 0.096 0.000 0.960 33 R CB -1.936 28.422 30.300 0.096 0.000 0.856 33 R HN 0.179 nan 8.270 nan 0.000 0.436 34 A N 0.379 123.215 122.820 0.025 0.000 1.933 34 A HA -0.209 4.111 4.320 0.001 0.000 0.218 34 A C 2.116 179.701 177.584 0.001 0.000 1.175 34 A CA 1.301 53.335 52.037 -0.004 0.000 0.628 34 A CB -0.700 18.276 19.000 -0.040 0.000 0.814 34 A HN 0.423 nan 8.150 nan 0.000 0.444 35 Y N 0.329 120.548 120.300 -0.135 0.000 2.163 35 Y HA -0.098 4.453 4.550 0.001 0.000 0.288 35 Y C 1.918 177.828 175.900 0.017 0.000 1.136 35 Y CA 1.762 59.818 58.100 -0.074 0.000 1.147 35 Y CB -0.283 38.124 38.460 -0.089 0.000 0.987 35 Y HN 0.204 nan 8.280 nan 0.000 0.509 36 L N 0.010 121.243 121.223 0.017 0.000 2.046 36 L HA -0.229 4.112 4.340 0.001 0.000 0.208 36 L C 2.748 179.566 176.870 -0.087 0.000 1.077 36 L CA 1.757 56.502 54.840 -0.159 0.000 0.747 36 L CB -0.582 41.184 42.059 -0.489 0.000 0.896 36 L HN 0.149 nan 8.230 nan 0.000 0.432 37 R N 0.315 120.803 120.500 -0.020 0.000 2.080 37 R HA -0.185 4.156 4.340 0.001 0.000 0.236 37 R C 2.120 178.371 176.300 -0.081 0.000 1.137 37 R CA 1.981 58.080 56.100 -0.001 0.000 0.943 37 R CB -0.133 30.174 30.300 0.011 0.000 0.846 37 R HN 0.374 nan 8.270 nan 0.000 0.431 38 N N 0.263 118.878 118.700 -0.141 0.000 2.309 38 N HA -0.105 4.635 4.740 0.001 0.000 0.182 38 N C 0.762 176.083 175.510 -0.314 0.000 1.018 38 N CA 1.131 54.072 53.050 -0.182 0.000 0.876 38 N CB -0.101 38.297 38.487 -0.148 0.000 0.972 38 N HN 0.369 nan 8.380 nan 0.000 0.434 39 N N -1.276 117.131 118.700 -0.489 0.000 2.317 39 N HA 0.086 4.826 4.740 0.001 0.000 0.199 39 N C 0.094 175.017 175.510 -0.979 0.000 1.145 39 N CA 0.201 52.757 53.050 -0.823 0.000 0.882 39 N CB 0.512 38.264 38.487 -1.226 0.000 1.113 39 N HN 0.267 nan 8.380 nan 0.000 0.486 40 Y N 0.337 120.504 120.300 -0.222 0.000 2.626 40 Y HA 0.531 5.082 4.550 0.001 0.000 0.248 40 Y C 0.522 176.475 175.900 0.089 0.000 1.147 40 Y CA -0.521 57.540 58.100 -0.065 0.000 1.219 40 Y CB 0.911 39.228 38.460 -0.239 0.000 1.279 40 Y HN -0.096 nan 8.280 nan 0.000 0.541 41 A N 0.268 123.140 122.820 0.086 0.000 2.350 41 A HA 0.727 5.048 4.320 0.001 0.000 0.318 41 A C -2.714 174.862 177.584 -0.013 0.000 1.132 41 A CA -2.101 49.974 52.037 0.063 0.000 0.811 41 A CB 0.569 19.601 19.000 0.055 0.000 1.313 41 A HN -0.132 nan 8.150 nan 0.000 0.454 42 P HA 0.022 nan 4.420 nan 0.000 0.266 42 P C -1.713 175.565 177.300 -0.037 0.000 1.180 42 P CA -0.301 62.781 63.100 -0.031 0.000 0.765 42 P CB 0.212 31.896 31.700 -0.026 0.000 0.806 43 P HA 0.077 nan 4.420 nan 0.000 0.226 43 P C 1.107 178.379 177.300 -0.047 0.000 1.161 43 P CA 1.022 64.115 63.100 -0.011 0.000 0.804 43 P CB 0.345 32.072 31.700 0.046 0.000 0.829 44 R N -0.090 120.345 120.500 -0.108 0.000 2.193 44 R HA 0.008 4.348 4.340 0.001 0.000 0.229 44 R C 2.250 178.464 176.300 -0.143 0.000 1.110 44 R CA 1.374 57.374 56.100 -0.166 0.000 0.988 44 R CB -0.804 29.334 30.300 -0.270 0.000 0.871 44 R HN 0.241 nan 8.270 nan 0.000 0.458 45 G N 0.353 109.104 108.800 -0.083 0.000 3.042 45 G HA2 -0.126 3.835 3.960 0.001 0.000 0.212 45 G HA3 -0.126 3.835 3.960 0.001 0.000 0.212 45 G C -0.237 174.600 174.900 -0.105 0.000 1.166 45 G CA -0.331 44.772 45.100 0.004 0.000 0.767 45 G HN 0.174 nan 8.290 nan 0.000 0.546 46 D N 0.539 120.876 120.400 -0.106 0.000 2.371 46 D HA 0.169 4.809 4.640 0.001 0.000 0.256 46 D C 1.414 177.584 176.300 -0.216 0.000 1.193 46 D CA -0.092 53.828 54.000 -0.135 0.000 0.881 46 D CB 0.586 41.347 40.800 -0.065 0.000 1.143 46 D HN 0.033 nan 8.370 nan 0.000 0.473 47 L N 3.198 124.205 121.223 -0.359 0.000 2.585 47 L HA 0.074 4.414 4.340 0.001 0.000 0.226 47 L C 2.029 178.664 176.870 -0.392 0.000 1.113 47 L CA -0.317 54.172 54.840 -0.584 0.000 0.876 47 L CB -0.084 41.266 42.059 -1.181 0.000 1.072 47 L HN 0.546 nan 8.230 nan 0.000 0.468 48 C N 0.179 119.386 119.300 -0.155 0.000 2.413 48 C HA -0.126 4.334 4.460 0.001 0.000 0.276 48 C C 1.594 176.605 174.990 0.036 0.000 1.236 48 C CA 0.429 59.456 59.018 0.016 0.000 1.735 48 C CB -0.952 26.791 27.740 0.005 0.000 2.031 48 C HN 0.491 nan 8.230 nan 0.000 0.474 49 N N 1.035 119.738 118.700 0.004 0.000 2.420 49 N HA 0.101 4.841 4.740 0.001 0.000 0.262 49 N C -1.816 173.725 175.510 0.052 0.000 1.144 49 N CA -1.413 51.655 53.050 0.030 0.000 0.952 49 N CB 1.149 39.654 38.487 0.030 0.000 1.081 49 N HN 0.194 nan 8.380 nan 0.000 0.480 50 P HA 0.027 nan 4.420 nan 0.000 0.230 50 P C 0.225 177.601 177.300 0.128 0.000 1.158 50 P CA 0.770 63.928 63.100 0.095 0.000 0.769 50 P CB 0.387 32.140 31.700 0.089 0.000 0.807 51 N N -0.694 118.089 118.700 0.137 0.000 2.336 51 N HA 0.062 4.802 4.740 0.001 0.000 0.189 51 N C 1.136 176.803 175.510 0.262 0.000 1.113 51 N CA 0.293 53.465 53.050 0.204 0.000 0.858 51 N CB -0.048 38.538 38.487 0.165 0.000 0.970 51 N HN 0.110 nan 8.380 nan 0.000 0.471 52 G N -0.192 108.706 108.800 0.162 0.000 2.616 52 G HA2 0.191 4.152 3.960 0.001 0.000 0.268 52 G HA3 0.191 4.152 3.960 0.001 0.000 0.268 52 G C 1.121 175.958 174.900 -0.104 0.000 1.213 52 G CA -0.485 44.676 45.100 0.101 0.000 0.926 52 G HN 0.043 nan 8.290 nan 0.000 0.523 53 V N 1.236 120.998 119.914 -0.253 0.000 2.453 53 V HA 0.000 4.121 4.120 0.001 0.000 0.247 53 V C 2.613 178.578 176.094 -0.215 0.000 1.048 53 V CA 2.889 64.849 62.300 -0.566 0.000 1.049 53 V CB -0.802 30.803 31.823 -0.363 0.000 0.672 53 V HN 0.832 nan 8.190 nan 0.000 0.457 54 G N 0.261 108.986 108.800 -0.126 0.000 2.480 54 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 54 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 54 G C -0.173 174.722 174.900 -0.007 0.000 1.200 54 G CA 1.166 46.242 45.100 -0.040 0.000 0.782 54 G HN 0.539 nan 8.290 nan 0.000 0.554 55 P HA -0.123 nan 4.420 nan 0.000 0.216 55 P C 1.310 178.640 177.300 0.051 0.000 1.153 55 P CA 1.024 64.131 63.100 0.012 0.000 0.848 55 P CB -0.115 31.600 31.700 0.025 0.000 0.787 56 W N 1.508 122.715 121.300 -0.155 0.000 2.335 56 W HA -0.180 4.481 4.660 0.000 0.000 0.311 56 W C 2.057 178.502 176.519 -0.123 0.000 1.213 56 W CA 1.818 59.065 57.345 -0.163 0.000 1.274 56 W CB -0.458 28.781 29.460 -0.368 0.000 1.148 56 W HN -0.189 nan 8.180 nan 0.000 0.498 57 K N -0.091 120.408 120.400 0.165 0.000 2.032 57 K HA -0.206 4.115 4.320 0.001 0.000 0.209 57 K C 2.007 178.596 176.600 -0.019 0.000 1.048 57 K CA 1.984 58.338 56.287 0.112 0.000 0.927 57 K CB -0.898 31.799 32.500 0.329 0.000 0.712 57 K HN 0.283 nan 8.250 nan 0.000 0.441 58 L N 0.533 121.795 121.223 0.065 0.000 2.079 58 L HA -0.196 4.144 4.340 0.001 0.000 0.210 58 L C 2.682 179.512 176.870 -0.068 0.000 1.081 58 L CA 1.213 56.096 54.840 0.071 0.000 0.752 58 L CB -0.411 41.728 42.059 0.132 0.000 0.896 58 L HN 0.192 nan 8.230 nan 0.000 0.433 59 R N -0.771 119.629 120.500 -0.166 0.000 2.073 59 R HA -0.167 4.174 4.340 0.001 0.000 0.234 59 R C 2.488 178.535 176.300 -0.421 0.000 1.134 59 R CA 1.871 57.823 56.100 -0.246 0.000 0.952 59 R CB -0.505 29.638 30.300 -0.262 0.000 0.850 59 R HN 0.416 nan 8.270 nan 0.000 0.433 60 C N 0.532 119.394 119.300 -0.730 0.000 2.413 60 C HA -0.115 4.345 4.460 0.001 0.000 0.276 60 C C 2.585 177.046 174.990 -0.882 0.000 1.236 60 C CA 0.674 58.987 59.018 -1.176 0.000 1.735 60 C CB -0.945 25.605 27.740 -1.984 0.000 2.031 60 C HN 0.456 nan 8.230 nan 0.000 0.474 61 L N 1.001 121.962 121.223 -0.437 0.000 2.017 61 L HA -0.158 4.182 4.340 0.001 0.000 0.208 61 L C 2.901 179.818 176.870 0.078 0.000 1.073 61 L CA 1.760 56.586 54.840 -0.022 0.000 0.745 61 L CB -0.863 41.282 42.059 0.143 0.000 0.894 61 L HN 0.345 nan 8.230 nan 0.000 0.432 62 A N -0.413 122.406 122.820 -0.001 0.000 1.858 62 A HA -0.266 4.055 4.320 0.001 0.000 0.216 62 A C 2.225 179.798 177.584 -0.019 0.000 1.190 62 A CA 1.743 53.803 52.037 0.038 0.000 0.617 62 A CB -0.613 18.390 19.000 0.005 0.000 0.827 62 A HN 0.474 nan 8.150 nan 0.000 0.443 63 Q N -0.886 118.839 119.800 -0.126 0.000 2.096 63 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 63 Q C 2.233 178.115 176.000 -0.196 0.000 0.982 63 Q CA 2.082 57.800 55.803 -0.141 0.000 0.850 63 Q CB -0.500 28.130 28.738 -0.179 0.000 0.901 63 Q HN 0.692 nan 8.270 nan 0.000 0.422 64 T N 0.515 114.879 114.554 -0.317 0.000 2.708 64 T HA -0.139 4.211 4.350 0.001 0.000 0.266 64 T C 1.387 175.672 174.700 -0.691 0.000 1.037 64 T CA 1.280 63.026 62.100 -0.591 0.000 1.146 64 T CB -0.352 68.096 68.868 -0.699 0.000 0.865 64 T HN 0.201 nan 8.240 nan 0.000 0.435 65 F N 1.324 121.025 119.950 -0.415 0.000 2.325 65 F HA 0.150 4.677 4.527 0.001 0.000 0.299 65 F C 2.548 178.140 175.800 -0.348 0.000 1.090 65 F CA 0.481 58.173 58.000 -0.513 0.000 1.392 65 F CB -0.373 38.301 39.000 -0.543 0.000 1.053 65 F HN 0.121 nan 8.300 nan 0.000 0.521 66 A N -0.094 122.708 122.820 -0.030 0.000 2.119 66 A HA -0.146 4.175 4.320 0.001 0.000 0.217 66 A C 2.241 179.818 177.584 -0.012 0.000 1.153 66 A CA 1.699 53.751 52.037 0.025 0.000 0.692 66 A CB -1.308 17.702 19.000 0.018 0.000 0.799 66 A HN 0.410 nan 8.150 nan 0.000 0.458 67 T N -3.606 110.893 114.554 -0.092 0.000 2.881 67 T HA 0.196 4.546 4.350 0.001 0.000 0.270 67 T C 1.678 176.365 174.700 -0.021 0.000 1.068 67 T CA 1.475 63.544 62.100 -0.052 0.000 1.131 67 T CB -0.627 68.195 68.868 -0.077 0.000 0.871 67 T HN 1.699 nan 8.240 nan 0.000 0.479 68 G N 1.101 109.873 108.800 -0.048 0.000 2.162 68 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 68 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 68 G C 0.588 175.478 174.900 -0.016 0.000 0.976 68 G CA 0.475 45.577 45.100 0.004 0.000 0.655 68 G HN 0.626 nan 8.290 nan 0.000 0.533 69 E N -0.854 119.304 120.200 -0.071 0.000 2.472 69 E HA 0.252 4.602 4.350 0.001 0.000 0.196 69 E C 0.392 176.870 176.600 -0.204 0.000 1.033 69 E CA 0.308 56.703 56.400 -0.009 0.000 0.886 69 E CB 0.856 30.663 29.700 0.179 0.000 0.944 69 E HN 0.353 nan 8.360 nan 0.000 0.492 70 V N 2.156 121.840 119.914 -0.384 0.000 2.311 70 V HA 0.280 4.400 4.120 0.001 0.000 0.275 70 V C -0.197 175.896 176.094 -0.003 0.000 1.022 70 V CA -0.395 61.662 62.300 -0.405 0.000 0.830 70 V CB 0.835 32.239 31.823 -0.698 0.000 1.012 70 V HN 0.164 nan 8.190 nan 0.000 0.452 71 S N 2.824 118.610 115.700 0.143 0.000 2.636 71 S HA 1.000 5.470 4.470 0.001 0.000 0.268 71 S C -0.305 174.266 174.600 -0.048 0.000 1.159 71 S CA -0.142 57.972 58.200 -0.144 0.000 0.815 71 S CB 1.974 65.124 63.200 -0.083 0.000 1.130 71 S HN 1.659 nan 8.310 nan 0.000 0.471 72 G N 0.426 109.032 108.800 -0.324 0.000 2.332 72 G HA2 0.301 4.262 3.960 0.001 0.000 0.265 72 G HA3 0.301 4.262 3.960 0.001 0.000 0.265 72 G C -0.361 174.512 174.900 -0.046 0.000 1.329 72 G CA -0.086 45.016 45.100 0.003 0.000 0.949 72 G HN 0.803 nan 8.290 nan 0.000 0.476 73 R N -0.739 119.879 120.500 0.196 0.000 2.191 73 R HA 0.329 4.669 4.340 0.001 0.000 0.196 73 R C 0.970 177.471 176.300 0.335 0.000 0.991 73 R CA 1.531 57.739 56.100 0.181 0.000 1.075 73 R CB 0.271 30.635 30.300 0.107 0.000 1.040 73 R HN 0.852 nan 8.270 nan 0.000 0.526 74 T N -1.151 113.625 114.554 0.369 0.000 2.863 74 T HA 0.561 4.911 4.350 0.001 0.000 0.285 74 T C -0.791 173.940 174.700 0.052 0.000 1.009 74 T CA -0.784 61.445 62.100 0.215 0.000 0.989 74 T CB 2.027 70.957 68.868 0.104 0.000 1.004 74 T HN 0.095 nan 8.240 nan 0.000 0.455 75 L N 3.090 124.237 121.223 -0.127 0.000 2.422 75 L HA 0.795 5.136 4.340 0.001 0.000 0.264 75 L C -1.744 175.017 176.870 -0.181 0.000 0.984 75 L CA -1.218 53.406 54.840 -0.360 0.000 0.819 75 L CB 1.672 43.269 42.059 -0.770 0.000 1.330 75 L HN 0.802 nan 8.230 nan 0.000 0.410 76 I N 2.918 123.395 120.570 -0.156 0.000 2.465 76 I HA 0.357 4.528 4.170 0.001 0.000 0.291 76 I C -1.224 174.825 176.117 -0.114 0.000 1.014 76 I CA -0.560 60.676 61.300 -0.106 0.000 1.093 76 I CB 1.948 39.906 38.000 -0.070 0.000 1.267 76 I HN 0.523 nan 8.210 nan 0.000 0.431 77 D N 6.834 127.169 120.400 -0.110 0.000 2.329 77 D HA 0.352 4.992 4.640 0.001 0.000 0.232 77 D C -0.645 175.594 176.300 -0.101 0.000 1.088 77 D CA -0.332 53.597 54.000 -0.119 0.000 0.835 77 D CB 0.970 41.685 40.800 -0.142 0.000 1.078 77 D HN 0.140 nan 8.370 nan 0.000 0.495 78 I N 3.402 123.913 120.570 -0.098 0.000 2.312 78 I HA 0.335 4.506 4.170 0.001 0.000 0.291 78 I C 1.401 177.463 176.117 -0.092 0.000 1.031 78 I CA -0.410 60.836 61.300 -0.090 0.000 1.293 78 I CB 0.344 38.291 38.000 -0.089 0.000 1.403 78 I HN 0.770 nan 8.210 nan 0.000 0.484 79 G N 4.573 113.317 108.800 -0.093 0.000 2.289 79 G HA2 -0.261 3.700 3.960 0.001 0.000 0.280 79 G HA3 -0.261 3.700 3.960 0.001 0.000 0.280 79 G C 0.928 175.778 174.900 -0.083 0.000 1.089 79 G CA 0.424 45.466 45.100 -0.096 0.000 0.939 79 G HN 0.601 nan 8.290 nan 0.000 0.499 80 S N -0.365 115.278 115.700 -0.095 0.000 2.402 80 S HA 0.171 4.641 4.470 0.001 0.000 0.233 80 S C 2.593 177.146 174.600 -0.078 0.000 1.030 80 S CA 1.635 59.769 58.200 -0.110 0.000 1.003 80 S CB -0.484 62.644 63.200 -0.120 0.000 0.813 80 S HN 2.449 nan 8.310 nan 0.000 0.477 81 G N 1.787 110.537 108.800 -0.083 0.000 2.582 81 G HA2 -0.269 3.691 3.960 0.001 0.000 0.288 81 G HA3 -0.269 3.691 3.960 0.001 0.000 0.288 81 G C -2.557 172.343 174.900 0.000 0.000 1.247 81 G CA 0.179 45.234 45.100 -0.075 0.000 0.972 81 G HN 0.406 nan 8.290 nan 0.000 0.557 82 P HA 0.276 nan 4.420 nan 0.000 0.254 82 P C 0.165 177.534 177.300 0.115 0.000 1.620 82 P CA 1.026 64.202 63.100 0.126 0.000 1.050 82 P CB 0.297 32.117 31.700 0.199 0.000 1.539 83 T N -3.174 111.356 114.554 -0.040 0.000 2.908 83 T HA 0.474 4.824 4.350 0.001 0.000 0.290 83 T C 0.671 174.927 174.700 -0.739 0.000 1.034 83 T CA -0.616 61.281 62.100 -0.339 0.000 1.010 83 T CB 2.020 70.733 68.868 -0.259 0.000 1.068 83 T HN -0.160 nan 8.240 nan 0.000 0.481 84 V N -0.130 118.924 119.914 -1.433 0.000 3.562 84 V HA 0.203 4.323 4.120 0.001 0.000 0.270 84 V C 1.910 177.373 176.094 -1.052 0.000 1.418 84 V CA 0.483 62.074 62.300 -1.182 0.000 1.033 84 V CB -1.677 29.294 31.823 -1.420 0.000 0.820 84 V HN 0.946 nan 8.190 nan 0.000 0.441 85 Y N 3.039 122.618 120.300 -1.201 0.000 2.241 85 Y HA -0.212 4.339 4.550 0.001 0.000 0.286 85 Y C 2.303 178.024 175.900 -0.300 0.000 1.166 85 Y CA 1.886 59.606 58.100 -0.634 0.000 1.203 85 Y CB -0.869 37.271 38.460 -0.534 0.000 0.977 85 Y HN 0.455 nan 8.280 nan 0.000 0.529 86 Q N 1.272 120.276 119.800 -1.327 0.000 2.515 86 Q HA -0.008 4.333 4.340 0.001 0.000 0.212 86 Q C 0.912 176.683 176.000 -0.382 0.000 0.970 86 Q CA 1.101 56.408 55.803 -0.826 0.000 0.941 86 Q CB -0.298 27.912 28.738 -0.880 0.000 0.998 86 Q HN 0.756 nan 8.270 nan 0.000 0.518 87 L N -0.148 120.858 121.223 -0.363 0.000 2.966 87 L HA 0.218 4.559 4.340 0.001 0.000 0.262 87 L C 1.674 178.431 176.870 -0.188 0.000 1.165 87 L CA -0.161 54.532 54.840 -0.245 0.000 0.978 87 L CB 0.177 42.098 42.059 -0.231 0.000 1.337 87 L HN 0.035 nan 8.230 nan 0.000 0.563 88 L N -0.382 120.752 121.223 -0.149 0.000 2.017 88 L HA -0.161 4.180 4.340 0.001 0.000 0.208 88 L C 2.463 179.294 176.870 -0.065 0.000 1.073 88 L CA 1.449 56.257 54.840 -0.054 0.000 0.745 88 L CB -0.314 41.764 42.059 0.032 0.000 0.894 88 L HN 0.211 nan 8.230 nan 0.000 0.432 89 S N -0.550 115.086 115.700 -0.106 0.000 2.436 89 S HA 0.008 4.479 4.470 0.001 0.000 0.228 89 S C 2.122 176.433 174.600 -0.483 0.000 1.014 89 S CA 0.786 58.887 58.200 -0.165 0.000 0.950 89 S CB -0.048 63.119 63.200 -0.055 0.000 0.784 89 S HN 0.450 nan 8.310 nan 0.000 0.504 90 A N 1.263 123.683 122.820 -0.668 0.000 1.930 90 A HA -0.157 4.163 4.320 0.001 0.000 0.217 90 A C 2.467 179.904 177.584 -0.245 0.000 1.175 90 A CA 1.578 53.072 52.037 -0.904 0.000 0.627 90 A CB -1.384 17.335 19.000 -0.468 0.000 0.815 90 A HN 0.800 nan 8.150 nan 0.000 0.443 91 C N -0.215 119.004 119.300 -0.135 0.000 2.419 91 C HA 0.004 4.464 4.460 0.001 0.000 0.283 91 C C 2.605 177.583 174.990 -0.019 0.000 1.373 91 C CA 0.889 59.893 59.018 -0.023 0.000 1.781 91 C CB -1.767 25.965 27.740 -0.014 0.000 1.886 91 C HN 0.683 nan 8.230 nan 0.000 0.520 92 S N -0.896 114.751 115.700 -0.088 0.000 2.593 92 S HA 0.086 4.557 4.470 0.001 0.000 0.217 92 S C 0.795 175.158 174.600 -0.397 0.000 0.966 92 S CA 0.449 58.521 58.200 -0.213 0.000 0.914 92 S CB -0.922 62.121 63.200 -0.262 0.000 0.776 92 S HN 0.844 nan 8.310 nan 0.000 0.523 93 H N -0.515 118.482 119.070 -0.121 0.000 2.893 93 H HA 0.487 5.044 4.556 0.001 0.000 0.270 93 H C -1.047 173.908 175.328 -0.622 0.000 1.095 93 H CA -0.203 55.676 56.048 -0.281 0.000 1.186 93 H CB 0.436 30.090 29.762 -0.182 0.000 1.562 93 H HN 0.376 nan 8.280 nan 0.000 0.536 94 F N 0.603 120.579 119.950 0.043 0.000 2.607 94 F HA 0.163 4.690 4.527 0.001 0.000 0.322 94 F C 0.814 176.616 175.800 0.004 0.000 1.176 94 F CA -0.958 57.065 58.000 0.037 0.000 0.977 94 F CB 1.715 40.744 39.000 0.049 0.000 1.242 94 F HN 0.107 nan 8.300 nan 0.000 0.465 95 E N 0.180 120.461 120.200 0.134 0.000 2.216 95 E HA -0.076 4.274 4.350 0.001 0.000 0.192 95 E C -0.217 176.434 176.600 0.084 0.000 0.988 95 E CA 0.693 57.137 56.400 0.074 0.000 0.834 95 E CB 0.572 30.293 29.700 0.036 0.000 0.772 95 E HN 0.409 nan 8.360 nan 0.000 0.479 96 D N 0.984 121.457 120.400 0.120 0.000 2.471 96 D HA 0.312 4.952 4.640 0.001 0.000 0.245 96 D C -0.988 175.357 176.300 0.076 0.000 1.116 96 D CA -0.512 53.538 54.000 0.083 0.000 0.853 96 D CB 1.018 41.861 40.800 0.071 0.000 1.123 96 D HN 0.083 nan 8.370 nan 0.000 0.540 97 I N 2.284 122.878 120.570 0.041 0.000 2.465 97 I HA 0.231 4.401 4.170 0.001 0.000 0.291 97 I C -0.023 176.087 176.117 -0.012 0.000 1.014 97 I CA -0.645 60.656 61.300 0.002 0.000 1.093 97 I CB 2.344 40.342 38.000 -0.003 0.000 1.267 97 I HN 0.118 nan 8.210 nan 0.000 0.431 98 T N 6.940 121.473 114.554 -0.034 0.000 2.770 98 T HA 0.561 4.911 4.350 0.001 0.000 0.283 98 T C -0.127 174.541 174.700 -0.052 0.000 0.988 98 T CA -0.529 61.550 62.100 -0.034 0.000 0.957 98 T CB 1.113 69.962 68.868 -0.032 0.000 0.930 98 T HN 0.374 nan 8.240 nan 0.000 0.443 99 M N 2.874 122.447 119.600 -0.045 0.000 2.478 99 M HA 0.596 5.077 4.480 0.001 0.000 0.327 99 M C 0.263 176.532 176.300 -0.053 0.000 1.187 99 M CA -0.746 54.517 55.300 -0.061 0.000 1.022 99 M CB 1.963 34.528 32.600 -0.058 0.000 1.629 99 M HN 0.738 nan 8.290 nan 0.000 0.461 100 T N -1.562 112.954 114.554 -0.064 0.000 2.894 100 T HA 0.740 5.090 4.350 0.001 0.000 0.309 100 T C -1.566 173.095 174.700 -0.064 0.000 1.208 100 T CA -0.826 61.240 62.100 -0.057 0.000 1.016 100 T CB 2.568 71.403 68.868 -0.055 0.000 1.192 100 T HN 0.712 nan 8.240 nan 0.000 0.491 101 D N -0.537 119.828 120.400 -0.058 0.000 2.623 101 D HA 0.438 5.079 4.640 0.001 0.000 0.241 101 D C -0.175 176.105 176.300 -0.033 0.000 1.241 101 D CA -0.712 53.251 54.000 -0.062 0.000 0.788 101 D CB 1.564 42.312 40.800 -0.086 0.000 1.413 101 D HN 0.415 nan 8.370 nan 0.000 0.429 102 F N 1.351 121.187 119.950 -0.191 0.000 2.206 102 F HA 0.342 4.870 4.527 0.001 0.000 0.298 102 F C 0.080 175.799 175.800 -0.134 0.000 1.090 102 F CA 0.777 58.672 58.000 -0.174 0.000 1.323 102 F CB 0.208 39.061 39.000 -0.244 0.000 1.028 102 F HN 0.239 nan 8.300 nan 0.000 0.492 103 L N 1.127 122.274 121.223 -0.127 0.000 2.292 103 L HA 0.169 4.510 4.340 0.001 0.000 0.284 103 L C 1.444 178.244 176.870 -0.116 0.000 1.065 103 L CA -0.296 54.454 54.840 -0.151 0.000 0.806 103 L CB 1.468 43.483 42.059 -0.074 0.000 1.175 103 L HN 0.054 nan 8.230 nan 0.000 0.431 104 E N 2.851 122.983 120.200 -0.114 0.000 2.058 104 E HA -0.215 4.136 4.350 0.001 0.000 0.194 104 E C 1.663 178.259 176.600 -0.006 0.000 0.997 104 E CA 2.162 58.525 56.400 -0.061 0.000 0.801 104 E CB -0.003 29.663 29.700 -0.056 0.000 0.746 104 E HN 0.553 nan 8.360 nan 0.000 0.450 105 V N -0.525 119.404 119.914 0.025 0.000 2.392 105 V HA -0.304 3.817 4.120 0.001 0.000 0.249 105 V C 1.897 178.044 176.094 0.088 0.000 1.059 105 V CA 2.366 64.711 62.300 0.074 0.000 1.051 105 V CB -1.134 30.763 31.823 0.122 0.000 0.658 105 V HN 0.263 nan 8.190 nan 0.000 0.455 106 N N 0.333 119.070 118.700 0.061 0.000 2.142 106 N HA -0.100 4.641 4.740 0.001 0.000 0.186 106 N C 2.094 177.631 175.510 0.045 0.000 1.023 106 N CA 1.352 54.436 53.050 0.057 0.000 0.852 106 N CB -0.193 38.279 38.487 -0.026 0.000 0.998 106 N HN 0.500 nan 8.380 nan 0.000 0.424 107 R N 0.900 121.410 120.500 0.016 0.000 2.115 107 R HA -0.098 4.242 4.340 0.001 0.000 0.230 107 R C 2.041 178.370 176.300 0.049 0.000 1.111 107 R CA 1.033 57.144 56.100 0.018 0.000 0.976 107 R CB -0.164 30.130 30.300 -0.009 0.000 0.870 107 R HN 0.411 nan 8.270 nan 0.000 0.445 108 Q N 0.210 120.044 119.800 0.057 0.000 2.079 108 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 108 Q C 1.931 177.997 176.000 0.110 0.000 0.974 108 Q CA 1.346 57.194 55.803 0.074 0.000 0.840 108 Q CB 0.033 28.812 28.738 0.068 0.000 0.898 108 Q HN 0.176 nan 8.270 nan 0.000 0.430 109 E N 0.820 121.096 120.200 0.127 0.000 2.110 109 E HA -0.142 4.208 4.350 0.001 0.000 0.193 109 E C 1.746 178.473 176.600 0.212 0.000 0.988 109 E CA 0.895 57.398 56.400 0.172 0.000 0.804 109 E CB -0.143 29.662 29.700 0.175 0.000 0.745 109 E HN 0.271 nan 8.360 nan 0.000 0.458 110 L N -0.569 120.756 121.223 0.169 0.000 2.017 110 L HA -0.105 4.235 4.340 0.001 0.000 0.208 110 L C 2.481 179.489 176.870 0.230 0.000 1.073 110 L CA 1.332 56.284 54.840 0.187 0.000 0.745 110 L CB -0.914 41.203 42.059 0.097 0.000 0.894 110 L HN 0.343 nan 8.230 nan 0.000 0.432 111 G N -0.387 108.508 108.800 0.159 0.000 2.442 111 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 111 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 111 G C 1.737 176.731 174.900 0.156 0.000 1.141 111 G CA 0.514 45.694 45.100 0.134 0.000 0.763 111 G HN 0.281 nan 8.290 nan 0.000 0.554 112 R N -1.372 119.239 120.500 0.185 0.000 2.096 112 R HA -0.111 4.229 4.340 0.001 0.000 0.235 112 R C 2.237 178.683 176.300 0.245 0.000 1.127 112 R CA 1.391 57.603 56.100 0.187 0.000 0.968 112 R CB -0.299 30.117 30.300 0.194 0.000 0.861 112 R HN 0.591 nan 8.270 nan 0.000 0.440 113 W N 0.733 122.125 121.300 0.154 0.000 2.481 113 W HA 0.024 4.685 4.660 0.001 0.000 0.293 113 W C 1.493 178.092 176.519 0.133 0.000 1.201 113 W CA 0.677 58.135 57.345 0.189 0.000 1.328 113 W CB -0.098 29.541 29.460 0.299 0.000 1.112 113 W HN -0.089 nan 8.180 nan 0.000 0.546 114 L N 0.603 122.001 121.223 0.292 0.000 2.131 114 L HA -0.208 4.133 4.340 0.001 0.000 0.210 114 L C 1.909 178.739 176.870 -0.067 0.000 1.092 114 L CA 1.033 55.928 54.840 0.092 0.000 0.759 114 L CB -0.644 41.519 42.059 0.174 0.000 0.903 114 L HN 0.036 nan 8.230 nan 0.000 0.435 115 Q N -0.215 119.571 119.800 -0.022 0.000 2.198 115 Q HA 0.076 4.417 4.340 0.001 0.000 0.209 115 Q C -0.109 175.854 176.000 -0.062 0.000 0.848 115 Q CA -0.028 55.753 55.803 -0.036 0.000 0.974 115 Q CB 0.552 29.295 28.738 0.008 0.000 1.115 115 Q HN 0.427 nan 8.270 nan 0.000 0.494 116 E N 1.115 121.242 120.200 -0.122 0.000 2.328 116 E HA -0.227 4.124 4.350 0.001 0.000 0.233 116 E C -0.639 175.945 176.600 -0.026 0.000 1.219 116 E CA 0.544 56.876 56.400 -0.113 0.000 0.717 116 E CB -1.017 28.603 29.700 -0.134 0.000 1.210 116 E HN 0.490 nan 8.360 nan 0.000 0.381 117 E N 0.243 120.453 120.200 0.017 0.000 2.376 117 E HA 0.229 4.579 4.350 0.001 0.000 0.254 117 E C -2.200 174.432 176.600 0.053 0.000 1.213 117 E CA -1.850 54.573 56.400 0.037 0.000 0.945 117 E CB 0.358 30.090 29.700 0.053 0.000 1.057 117 E HN -0.039 nan 8.360 nan 0.000 0.479 118 P HA 0.051 nan 4.420 nan 0.000 0.268 118 P C 0.133 177.475 177.300 0.070 0.000 1.204 118 P CA 0.558 63.688 63.100 0.051 0.000 0.768 118 P CB 0.437 32.161 31.700 0.040 0.000 0.842 119 G N 1.630 110.471 108.800 0.068 0.000 2.179 119 G HA2 -0.146 3.815 3.960 0.001 0.000 0.257 119 G HA3 -0.146 3.815 3.960 0.001 0.000 0.257 119 G C 0.457 175.431 174.900 0.123 0.000 1.010 119 G CA -0.026 45.121 45.100 0.079 0.000 0.736 119 G HN 0.847 nan 8.290 nan 0.000 0.513 120 A N -0.533 122.376 122.820 0.150 0.000 2.445 120 A HA 0.606 4.926 4.320 0.001 0.000 0.242 120 A C 0.368 178.103 177.584 0.251 0.000 1.075 120 A CA -0.122 52.067 52.037 0.253 0.000 0.777 120 A CB 0.333 19.511 19.000 0.296 0.000 1.013 120 A HN 1.293 nan 8.150 nan 0.000 0.493 121 F N 1.669 121.707 119.950 0.146 0.000 2.545 121 F HA 0.194 4.721 4.527 0.001 0.000 0.348 121 F C 0.746 176.508 175.800 -0.062 0.000 1.163 121 F CA 0.410 58.364 58.000 -0.077 0.000 1.331 121 F CB 0.491 39.314 39.000 -0.295 0.000 1.138 121 F HN 0.646 nan 8.300 nan 0.000 0.602 122 N N 4.755 122.903 118.700 -0.919 0.000 2.485 122 N HA 0.105 4.846 4.740 0.001 0.000 0.243 122 N C -0.653 174.581 175.510 -0.459 0.000 0.987 122 N CA -0.408 52.374 53.050 -0.447 0.000 0.940 122 N CB 0.082 38.337 38.487 -0.386 0.000 1.122 122 N HN 0.661 nan 8.380 nan 0.000 0.509 123 W N 1.809 123.208 121.300 0.164 0.000 3.278 123 W HA 0.094 4.755 4.660 0.001 0.000 0.308 123 W C 2.133 178.781 176.519 0.216 0.000 1.253 123 W CA -0.133 57.322 57.345 0.184 0.000 1.759 123 W CB 0.192 29.625 29.460 -0.044 0.000 1.093 123 W HN 0.650 nan 8.180 nan 0.000 0.648 124 S N 0.466 116.311 115.700 0.242 0.000 2.387 124 S HA -0.300 4.170 4.470 0.001 0.000 0.230 124 S C 1.873 176.369 174.600 -0.173 0.000 1.035 124 S CA 1.357 59.486 58.200 -0.119 0.000 1.014 124 S CB -0.452 62.387 63.200 -0.601 0.000 0.836 124 S HN 0.090 nan 8.310 nan 0.000 0.466 125 M N 0.294 119.864 119.600 -0.051 0.000 2.149 125 M HA -0.048 4.432 4.480 0.001 0.000 0.261 125 M C 2.044 178.364 176.300 0.034 0.000 1.064 125 M CA 1.484 56.747 55.300 -0.061 0.000 1.102 125 M CB -1.620 30.909 32.600 -0.118 0.000 1.369 125 M HN 0.408 nan 8.290 nan 0.000 0.408 126 Y N 0.398 120.789 120.300 0.152 0.000 2.243 126 Y HA -0.064 4.486 4.550 0.001 0.000 0.293 126 Y C 2.774 178.801 175.900 0.211 0.000 1.124 126 Y CA 1.373 59.602 58.100 0.214 0.000 1.159 126 Y CB -0.859 37.800 38.460 0.332 0.000 1.008 126 Y HN 0.234 nan 8.280 nan 0.000 0.527 127 S N 0.050 115.980 115.700 0.384 0.000 2.359 127 S HA -0.284 4.186 4.470 0.001 0.000 0.224 127 S C 1.891 176.667 174.600 0.293 0.000 1.035 127 S CA 1.673 60.082 58.200 0.349 0.000 1.018 127 S CB -0.477 63.014 63.200 0.484 0.000 0.876 127 S HN 0.523 nan 8.310 nan 0.000 0.448 128 Q N 0.228 120.135 119.800 0.178 0.000 2.061 128 Q HA -0.134 4.206 4.340 0.001 0.000 0.204 128 Q C 2.140 178.201 176.000 0.101 0.000 0.984 128 Q CA 1.438 57.310 55.803 0.114 0.000 0.846 128 Q CB -0.283 28.403 28.738 -0.087 0.000 0.902 128 Q HN 0.652 nan 8.270 nan 0.000 0.421 129 H N -0.484 118.603 119.070 0.029 0.000 2.389 129 H HA -0.047 4.509 4.556 0.001 0.000 0.299 129 H C 2.064 177.425 175.328 0.055 0.000 1.081 129 H CA 1.074 57.132 56.048 0.017 0.000 1.345 129 H CB 0.153 29.890 29.762 -0.042 0.000 1.393 129 H HN 0.328 nan 8.280 nan 0.000 0.520 130 A N 0.554 123.492 122.820 0.197 0.000 1.877 130 A HA -0.177 4.144 4.320 0.001 0.000 0.216 130 A C 2.788 180.434 177.584 0.102 0.000 1.186 130 A CA 1.472 53.596 52.037 0.144 0.000 0.620 130 A CB -1.111 17.982 19.000 0.156 0.000 0.822 130 A HN 0.489 nan 8.150 nan 0.000 0.443 131 C N -1.411 117.960 119.300 0.119 0.000 2.413 131 C HA -0.103 4.357 4.460 0.001 0.000 0.276 131 C C 2.526 177.545 174.990 0.047 0.000 1.248 131 C CA 1.158 60.233 59.018 0.095 0.000 1.742 131 C CB -1.509 26.317 27.740 0.143 0.000 2.017 131 C HN 0.622 nan 8.230 nan 0.000 0.481 132 L N 0.757 121.986 121.223 0.010 0.000 1.970 132 L HA -0.119 4.222 4.340 0.001 0.000 0.212 132 L C 2.294 179.152 176.870 -0.020 0.000 1.071 132 L CA 1.873 56.684 54.840 -0.047 0.000 0.751 132 L CB -0.704 41.245 42.059 -0.185 0.000 0.889 132 L HN 0.327 nan 8.230 nan 0.000 0.432 133 I N -1.015 119.555 120.570 0.001 0.000 2.208 133 I HA -0.311 3.859 4.170 0.001 0.000 0.245 133 I C 2.329 178.455 176.117 0.015 0.000 1.097 133 I CA 1.390 62.697 61.300 0.012 0.000 1.363 133 I CB -0.426 37.591 38.000 0.029 0.000 1.051 133 I HN 0.359 nan 8.210 nan 0.000 0.413 134 E N 0.653 120.869 120.200 0.028 0.000 2.150 134 E HA -0.109 4.241 4.350 0.001 0.000 0.193 134 E C 1.439 178.052 176.600 0.022 0.000 0.985 134 E CA 0.751 57.170 56.400 0.031 0.000 0.814 134 E CB -0.139 29.586 29.700 0.043 0.000 0.752 134 E HN 0.619 nan 8.360 nan 0.000 0.466 135 G N 1.435 110.245 108.800 0.017 0.000 2.221 135 G HA2 -0.332 3.629 3.960 0.001 0.000 0.265 135 G HA3 -0.332 3.629 3.960 0.001 0.000 0.265 135 G C 0.445 175.352 174.900 0.012 0.000 1.041 135 G CA 0.794 45.900 45.100 0.011 0.000 0.807 135 G HN 0.249 nan 8.290 nan 0.000 0.502 136 K N -0.349 120.060 120.400 0.014 0.000 2.372 136 K HA 0.433 4.754 4.320 0.001 0.000 0.200 136 K C 1.808 178.412 176.600 0.006 0.000 1.022 136 K CA 0.230 56.522 56.287 0.008 0.000 1.125 136 K CB 0.550 33.052 32.500 0.004 0.000 0.855 136 K HN 1.242 nan 8.250 nan 0.000 0.524 137 G N 2.358 111.165 108.800 0.011 0.000 2.153 137 G HA2 -0.331 3.630 3.960 0.001 0.000 0.252 137 G HA3 -0.331 3.630 3.960 0.001 0.000 0.252 137 G C -0.246 174.662 174.900 0.014 0.000 0.994 137 G CA 0.262 45.368 45.100 0.012 0.000 0.698 137 G HN 0.464 nan 8.290 nan 0.000 0.521 138 E N 0.322 120.535 120.200 0.021 0.000 2.313 138 E HA 0.418 4.769 4.350 0.001 0.000 0.276 138 E C 1.396 178.022 176.600 0.043 0.000 1.031 138 E CA -0.340 56.072 56.400 0.021 0.000 0.857 138 E CB 0.414 30.127 29.700 0.022 0.000 1.040 138 E HN 0.658 nan 8.360 nan 0.000 0.408 139 C N 5.560 124.864 119.300 0.007 0.000 2.652 139 C HA 0.242 4.703 4.460 0.001 0.000 0.412 139 C C 1.837 176.829 174.990 0.003 0.000 1.294 139 C CA -0.767 58.243 59.018 -0.014 0.000 2.127 139 C CB -0.453 27.208 27.740 -0.132 0.000 2.691 139 C HN 1.048 nan 8.230 nan 0.000 0.615 140 W N 1.855 123.186 121.300 0.053 0.000 2.425 140 W HA -0.037 4.623 4.660 0.001 0.000 0.277 140 W C 1.357 177.932 176.519 0.093 0.000 1.231 140 W CA 1.099 58.496 57.345 0.085 0.000 1.248 140 W CB -1.081 28.446 29.460 0.111 0.000 1.117 140 W HN 0.775 nan 8.180 nan 0.000 0.568 141 Q N 1.246 120.642 119.800 -0.674 0.000 2.119 141 Q HA -0.141 4.199 4.340 0.001 0.000 0.201 141 Q C 1.727 177.605 176.000 -0.204 0.000 0.972 141 Q CA 2.104 57.564 55.803 -0.571 0.000 0.847 141 Q CB -0.528 27.746 28.738 -0.772 0.000 0.903 141 Q HN 0.109 nan 8.270 nan 0.000 0.433 142 D N 0.231 120.536 120.400 -0.158 0.000 2.117 142 D HA -0.149 4.491 4.640 0.001 0.000 0.198 142 D C 1.693 177.988 176.300 -0.008 0.000 0.982 142 D CA 1.134 55.087 54.000 -0.077 0.000 0.828 142 D CB -0.095 40.664 40.800 -0.067 0.000 0.967 142 D HN 0.089 nan 8.370 nan 0.000 0.464 143 K N 1.411 121.839 120.400 0.046 0.000 2.032 143 K HA -0.152 4.169 4.320 0.001 0.000 0.209 143 K C 1.778 178.469 176.600 0.152 0.000 1.048 143 K CA 1.421 57.771 56.287 0.105 0.000 0.927 143 K CB -0.142 32.459 32.500 0.169 0.000 0.712 143 K HN 0.095 nan 8.250 nan 0.000 0.441 144 E N -0.046 120.283 120.200 0.215 0.000 2.077 144 E HA -0.193 4.158 4.350 0.001 0.000 0.193 144 E C 2.249 178.913 176.600 0.107 0.000 0.989 144 E CA 0.912 57.484 56.400 0.286 0.000 0.800 144 E CB -0.150 29.762 29.700 0.353 0.000 0.746 144 E HN 0.308 nan 8.360 nan 0.000 0.452 145 R N 1.223 121.735 120.500 0.020 0.000 2.083 145 R HA -0.234 4.106 4.340 0.001 0.000 0.237 145 R C 2.421 178.718 176.300 -0.005 0.000 1.137 145 R CA 1.994 58.075 56.100 -0.032 0.000 0.951 145 R CB -0.134 30.133 30.300 -0.055 0.000 0.851 145 R HN 0.169 nan 8.270 nan 0.000 0.434 146 Q N 0.185 119.995 119.800 0.015 0.000 2.079 146 Q HA -0.178 4.163 4.340 0.001 0.000 0.200 146 Q C 2.146 178.169 176.000 0.039 0.000 0.974 146 Q CA 1.452 57.263 55.803 0.014 0.000 0.840 146 Q CB -0.126 28.614 28.738 0.002 0.000 0.898 146 Q HN 0.323 nan 8.270 nan 0.000 0.430 147 L N 1.089 122.362 121.223 0.084 0.000 2.012 147 L HA -0.171 4.169 4.340 0.001 0.000 0.210 147 L C 2.227 179.176 176.870 0.131 0.000 1.073 147 L CA 1.859 56.770 54.840 0.120 0.000 0.748 147 L CB -0.479 41.705 42.059 0.208 0.000 0.891 147 L HN 0.147 nan 8.230 nan 0.000 0.431 148 R N -0.749 119.819 120.500 0.114 0.000 2.120 148 R HA -0.096 4.245 4.340 0.001 0.000 0.234 148 R C 2.136 178.449 176.300 0.022 0.000 1.123 148 R CA 1.181 57.308 56.100 0.044 0.000 0.975 148 R CB -0.504 29.731 30.300 -0.107 0.000 0.866 148 R HN 0.547 nan 8.270 nan 0.000 0.446 149 A N 0.761 123.589 122.820 0.013 0.000 2.016 149 A HA -0.069 4.251 4.320 0.001 0.000 0.217 149 A C 1.864 179.458 177.584 0.017 0.000 1.162 149 A CA 0.817 52.857 52.037 0.004 0.000 0.662 149 A CB -0.043 18.953 19.000 -0.006 0.000 0.812 149 A HN 0.188 nan 8.150 nan 0.000 0.450 150 R N -0.870 119.648 120.500 0.029 0.000 2.290 150 R HA 0.158 4.498 4.340 0.001 0.000 0.197 150 R C -0.345 175.977 176.300 0.037 0.000 0.913 150 R CA 0.038 56.158 56.100 0.034 0.000 1.040 150 R CB 0.225 30.550 30.300 0.041 0.000 0.992 150 R HN 0.247 nan 8.270 nan 0.000 0.500 151 V N 3.399 123.338 119.914 0.041 0.000 2.381 151 V HA 0.013 4.133 4.120 0.001 0.000 0.257 151 V C 0.881 176.992 176.094 0.029 0.000 1.057 151 V CA 0.402 62.723 62.300 0.035 0.000 1.013 151 V CB 0.872 32.729 31.823 0.056 0.000 1.069 151 V HN 0.129 nan 8.190 nan 0.000 0.484 152 K N 4.686 125.098 120.400 0.021 0.000 2.243 152 K HA 0.109 4.429 4.320 0.001 0.000 0.201 152 K C 0.771 177.379 176.600 0.013 0.000 1.051 152 K CA 0.606 56.903 56.287 0.017 0.000 0.970 152 K CB 0.171 32.681 32.500 0.016 0.000 0.755 152 K HN 0.776 nan 8.250 nan 0.000 0.465 153 R N -1.196 119.310 120.500 0.010 0.000 2.629 153 R HA 0.404 4.744 4.340 0.001 0.000 0.266 153 R C -1.496 174.804 176.300 0.001 0.000 1.051 153 R CA -0.673 55.430 56.100 0.006 0.000 0.895 153 R CB 1.129 31.429 30.300 0.001 0.000 1.246 153 R HN -0.248 nan 8.270 nan 0.000 0.459 154 V N 4.035 123.950 119.914 0.002 0.000 2.350 154 V HA 0.424 4.545 4.120 0.001 0.000 0.285 154 V C -0.163 175.922 176.094 -0.015 0.000 1.014 154 V CA -0.617 61.680 62.300 -0.005 0.000 0.831 154 V CB 1.232 33.061 31.823 0.009 0.000 1.000 154 V HN 0.535 nan 8.190 nan 0.000 0.433 155 L N 6.418 127.626 121.223 -0.025 0.000 2.334 155 L HA 0.616 4.956 4.340 0.001 0.000 0.273 155 L C -2.461 174.385 176.870 -0.041 0.000 1.013 155 L CA -2.140 52.682 54.840 -0.030 0.000 0.816 155 L CB 2.404 44.447 42.059 -0.027 0.000 1.278 155 L HN 0.353 nan 8.230 nan 0.000 0.431 156 P HA 0.291 nan 4.420 nan 0.000 0.270 156 P C -0.929 176.348 177.300 -0.039 0.000 1.223 156 P CA 0.022 63.082 63.100 -0.067 0.000 0.785 156 P CB 0.944 32.594 31.700 -0.083 0.000 0.923 157 I N 0.500 121.062 120.570 -0.014 0.000 2.800 157 I HA 0.334 4.505 4.170 0.001 0.000 0.294 157 I C -2.165 174.018 176.117 0.109 0.000 1.538 157 I CA -0.560 60.751 61.300 0.017 0.000 1.010 157 I CB 2.400 40.391 38.000 -0.015 0.000 1.381 157 I HN 0.204 nan 8.210 nan 0.000 0.462 158 D N 5.435 125.878 120.400 0.072 0.000 2.602 158 D HA 0.268 4.908 4.640 0.001 0.000 0.245 158 D C 0.549 176.808 176.300 -0.070 0.000 1.325 158 D CA -0.373 53.660 54.000 0.054 0.000 0.952 158 D CB 2.096 42.999 40.800 0.172 0.000 1.317 158 D HN 0.367 nan 8.370 nan 0.000 0.577 159 V N 2.471 122.265 119.914 -0.200 0.000 2.970 159 V HA -0.065 4.056 4.120 0.001 0.000 0.260 159 V C 1.515 177.610 176.094 0.000 0.000 1.100 159 V CA 1.091 63.304 62.300 -0.144 0.000 1.122 159 V CB -0.738 30.948 31.823 -0.229 0.000 0.721 159 V HN 0.529 nan 8.190 nan 0.000 0.483 160 H N 0.085 119.184 119.070 0.048 0.000 2.546 160 H HA 0.189 4.746 4.556 0.001 0.000 0.277 160 H C 0.724 176.022 175.328 -0.049 0.000 1.004 160 H CA 0.614 56.717 56.048 0.091 0.000 1.231 160 H CB -0.007 29.759 29.762 0.007 0.000 1.382 160 H HN 0.517 nan 8.280 nan 0.000 0.580 161 Q N 0.842 120.608 119.800 -0.058 0.000 2.267 161 Q HA 0.129 4.470 4.340 0.001 0.000 0.255 161 Q C -1.597 174.093 176.000 -0.518 0.000 0.923 161 Q CA -2.181 53.494 55.803 -0.214 0.000 0.925 161 Q CB 1.178 29.866 28.738 -0.083 0.000 1.195 161 Q HN 0.084 nan 8.270 nan 0.000 0.417 162 P HA -0.197 nan 4.420 nan 0.000 0.218 162 P C -0.213 176.962 177.300 -0.208 0.000 1.154 162 P CA 1.606 64.418 63.100 -0.479 0.000 0.872 162 P CB 0.362 31.933 31.700 -0.216 0.000 0.790 163 Q N -1.444 118.271 119.800 -0.142 0.000 2.560 163 Q HA 0.172 4.513 4.340 0.001 0.000 0.238 163 Q C -1.886 174.076 176.000 -0.063 0.000 1.079 163 Q CA -1.808 53.952 55.803 -0.072 0.000 0.866 163 Q CB 0.995 29.705 28.738 -0.047 0.000 1.153 163 Q HN 0.141 nan 8.270 nan 0.000 0.530 164 P HA -0.191 nan 4.420 nan 0.000 0.217 164 P C 0.648 177.934 177.300 -0.024 0.000 1.148 164 P CA 1.246 64.323 63.100 -0.037 0.000 0.828 164 P CB 0.321 32.007 31.700 -0.023 0.000 0.783 165 L N -2.731 118.478 121.223 -0.024 0.000 2.592 165 L HA 0.263 4.604 4.340 0.001 0.000 0.227 165 L C 1.207 178.065 176.870 -0.020 0.000 1.127 165 L CA 0.109 54.937 54.840 -0.021 0.000 0.884 165 L CB -0.805 41.242 42.059 -0.020 0.000 1.065 165 L HN 0.122 nan 8.230 nan 0.000 0.457 166 G N -0.288 108.499 108.800 -0.022 0.000 2.681 166 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 166 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 166 G C 0.412 175.301 174.900 -0.019 0.000 1.353 166 G CA -0.152 44.936 45.100 -0.020 0.000 0.872 166 G HN 0.160 nan 8.290 nan 0.000 0.557 167 A N -1.107 121.703 122.820 -0.016 0.000 1.881 167 A HA 0.584 4.904 4.320 0.001 0.000 0.210 167 A C 2.315 179.892 177.584 -0.012 0.000 1.239 167 A CA 1.881 53.910 52.037 -0.014 0.000 0.629 167 A CB -0.415 18.577 19.000 -0.013 0.000 0.906 167 A HN 2.339 nan 8.150 nan 0.000 0.460 168 G N 1.247 110.041 108.800 -0.011 0.000 3.678 168 G HA2 0.370 4.330 3.960 0.001 0.000 0.287 168 G HA3 0.370 4.330 3.960 0.001 0.000 0.287 168 G C 0.419 175.314 174.900 -0.009 0.000 1.280 168 G CA 0.509 45.604 45.100 -0.009 0.000 1.118 168 G HN 0.643 nan 8.290 nan 0.000 0.563 169 S N 0.330 116.024 115.700 -0.010 0.000 2.558 169 S HA 0.127 4.597 4.470 0.001 0.000 0.291 169 S C -1.156 173.440 174.600 -0.008 0.000 1.306 169 S CA -0.610 57.584 58.200 -0.011 0.000 1.056 169 S CB 1.495 64.688 63.200 -0.012 0.000 0.836 169 S HN 0.078 nan 8.310 nan 0.000 0.504 170 P HA 0.189 nan 4.420 nan 0.000 0.237 170 P C 0.167 177.466 177.300 -0.003 0.000 1.178 170 P CA 0.621 63.718 63.100 -0.004 0.000 0.766 170 P CB -0.166 31.531 31.700 -0.005 0.000 0.876 171 A N 1.299 124.116 122.820 -0.005 0.000 2.409 171 A HA 0.418 4.738 4.320 0.001 0.000 0.262 171 A C -2.260 175.325 177.584 0.001 0.000 1.113 171 A CA -1.318 50.716 52.037 -0.004 0.000 0.790 171 A CB -0.607 18.387 19.000 -0.010 0.000 1.046 171 A HN 0.014 nan 8.150 nan 0.000 0.496 172 P HA 0.354 nan 4.420 nan 0.000 0.267 172 P C -0.918 176.389 177.300 0.012 0.000 1.209 172 P CA 0.423 63.531 63.100 0.013 0.000 0.763 172 P CB 0.385 32.099 31.700 0.023 0.000 0.816 173 L N 4.935 126.165 121.223 0.011 0.000 2.388 173 L HA 0.588 4.928 4.340 0.001 0.000 0.264 173 L C -2.011 174.866 176.870 0.012 0.000 0.998 173 L CA -2.099 52.747 54.840 0.009 0.000 0.817 173 L CB 1.683 43.744 42.059 0.002 0.000 1.338 173 L HN 0.248 nan 8.230 nan 0.000 0.414 174 P HA 0.445 nan 4.420 nan 0.000 0.279 174 P C -0.832 176.482 177.300 0.023 0.000 1.252 174 P CA -0.537 62.570 63.100 0.012 0.000 0.811 174 P CB 0.857 32.562 31.700 0.007 0.000 1.035 175 A N 1.087 123.919 122.820 0.019 0.000 2.407 175 A HA 0.110 4.431 4.320 0.001 0.000 0.248 175 A C 0.911 178.528 177.584 0.055 0.000 1.082 175 A CA -0.213 51.838 52.037 0.025 0.000 0.785 175 A CB -0.069 18.925 19.000 -0.010 0.000 1.020 175 A HN 0.595 nan 8.150 nan 0.000 0.489 176 D N 0.247 120.710 120.400 0.105 0.000 2.317 176 D HA 0.272 4.912 4.640 0.001 0.000 0.211 176 D C 0.537 176.948 176.300 0.185 0.000 0.966 176 D CA 1.763 55.876 54.000 0.188 0.000 0.876 176 D CB 0.200 41.208 40.800 0.346 0.000 0.927 176 D HN 0.738 nan 8.370 nan 0.000 0.519 177 A N -0.005 122.839 122.820 0.040 0.000 2.594 177 A HA 0.594 4.915 4.320 0.001 0.000 0.296 177 A C -1.589 175.930 177.584 -0.108 0.000 1.061 177 A CA -0.649 51.380 52.037 -0.014 0.000 0.689 177 A CB 0.915 19.861 19.000 -0.090 0.000 1.280 177 A HN 0.031 nan 8.150 nan 0.000 0.406 178 L N 1.016 122.212 121.223 -0.046 0.000 2.354 178 L HA 0.825 5.165 4.340 0.001 0.000 0.269 178 L C -0.828 175.992 176.870 -0.082 0.000 1.005 178 L CA -1.176 53.623 54.840 -0.069 0.000 0.819 178 L CB 2.107 44.151 42.059 -0.024 0.000 1.311 178 L HN 0.485 nan 8.230 nan 0.000 0.423 179 V N 0.869 120.723 119.914 -0.100 0.000 2.789 179 V HA 0.644 4.765 4.120 0.001 0.000 0.311 179 V C -0.614 175.413 176.094 -0.112 0.000 1.073 179 V CA -0.434 61.807 62.300 -0.099 0.000 0.921 179 V CB 2.089 33.860 31.823 -0.087 0.000 1.009 179 V HN 0.767 nan 8.190 nan 0.000 0.426 180 S N 2.737 118.365 115.700 -0.120 0.000 2.603 180 S HA 0.805 5.276 4.470 0.001 0.000 0.274 180 S C -0.994 173.527 174.600 -0.133 0.000 1.168 180 S CA 0.103 58.234 58.200 -0.115 0.000 0.963 180 S CB 1.411 64.546 63.200 -0.108 0.000 1.078 180 S HN 1.366 nan 8.310 nan 0.000 0.477 181 A N 3.256 126.021 122.820 -0.092 0.000 2.332 181 A HA 0.783 5.103 4.320 0.001 0.000 0.300 181 A C -0.144 177.494 177.584 0.091 0.000 1.153 181 A CA -0.554 51.417 52.037 -0.110 0.000 0.764 181 A CB -0.290 18.748 19.000 0.063 0.000 1.174 181 A HN 1.479 nan 8.150 nan 0.000 0.467 182 F N 0.284 120.243 119.950 0.016 0.000 3.057 182 F HA -0.307 4.221 4.527 0.001 0.000 0.287 182 F C 1.549 177.383 175.800 0.055 0.000 0.834 182 F CA 0.843 58.870 58.000 0.045 0.000 1.147 182 F CB -1.799 37.248 39.000 0.079 0.000 1.245 182 F HN 0.697 nan 8.300 nan 0.000 0.509 183 C N 0.060 119.436 119.300 0.126 0.000 2.810 183 C HA 0.140 4.600 4.460 0.001 0.000 0.283 183 C C 2.611 177.642 174.990 0.070 0.000 1.408 183 C CA 0.973 60.025 59.018 0.057 0.000 1.727 183 C CB -1.094 26.622 27.740 -0.040 0.000 2.089 183 C HN 0.489 nan 8.230 nan 0.000 0.608 184 L N 2.262 123.503 121.223 0.029 0.000 1.963 184 L HA -0.183 4.157 4.340 0.001 0.000 0.220 184 L C 2.901 179.933 176.870 0.272 0.000 1.076 184 L CA 2.589 57.422 54.840 -0.012 0.000 0.772 184 L CB -1.301 40.561 42.059 -0.330 0.000 0.892 184 L HN 0.597 nan 8.230 nan 0.000 0.435 185 E N 1.308 121.836 120.200 0.547 0.000 2.160 185 E HA -0.227 4.124 4.350 0.001 0.000 0.195 185 E C 1.931 178.754 176.600 0.372 0.000 0.991 185 E CA 1.598 58.323 56.400 0.541 0.000 0.810 185 E CB -0.274 29.663 29.700 0.396 0.000 0.742 185 E HN 0.473 nan 8.360 nan 0.000 0.466 186 A N 1.357 124.387 122.820 0.349 0.000 2.206 186 A HA 0.088 4.408 4.320 0.001 0.000 0.211 186 A C 2.074 179.918 177.584 0.432 0.000 1.158 186 A CA 1.037 53.329 52.037 0.424 0.000 0.761 186 A CB -0.151 19.112 19.000 0.439 0.000 0.801 186 A HN 0.320 nan 8.150 nan 0.000 0.473 187 V N -4.498 115.585 119.914 0.281 0.000 3.432 187 V HA 0.363 4.484 4.120 0.001 0.000 0.298 187 V C 0.069 176.351 176.094 0.312 0.000 1.464 187 V CA 0.118 62.550 62.300 0.220 0.000 1.046 187 V CB -0.029 31.736 31.823 -0.096 0.000 0.887 187 V HN 0.139 nan 8.190 nan 0.000 0.441 188 S N 3.444 119.328 115.700 0.307 0.000 2.456 188 S HA 0.529 4.999 4.470 0.001 0.000 0.316 188 S C -1.675 173.052 174.600 0.210 0.000 1.089 188 S CA -0.741 57.634 58.200 0.290 0.000 1.101 188 S CB 1.928 65.332 63.200 0.340 0.000 0.995 188 S HN 0.333 nan 8.310 nan 0.000 0.468 189 P HA -0.103 nan 4.420 nan 0.000 0.216 189 P C -0.103 177.254 177.300 0.096 0.000 1.150 189 P CA 1.494 64.654 63.100 0.100 0.000 0.837 189 P CB -0.177 31.554 31.700 0.050 0.000 0.786 190 D N -3.477 116.984 120.400 0.101 0.000 2.677 190 D HA 0.113 4.754 4.640 0.001 0.000 0.298 190 D C 1.024 177.387 176.300 0.104 0.000 1.250 190 D CA -0.926 53.121 54.000 0.079 0.000 0.888 190 D CB 0.055 40.887 40.800 0.052 0.000 1.397 190 D HN -0.269 nan 8.370 nan 0.000 0.461 191 L N -0.087 121.170 121.223 0.057 0.000 2.013 191 L HA -0.210 4.131 4.340 0.001 0.000 0.212 191 L C 2.227 179.180 176.870 0.138 0.000 1.073 191 L CA 2.385 57.260 54.840 0.059 0.000 0.753 191 L CB -0.660 41.399 42.059 -0.001 0.000 0.890 191 L HN 0.711 nan 8.230 nan 0.000 0.432 192 A N -1.409 121.464 122.820 0.089 0.000 1.902 192 A HA -0.241 4.079 4.320 0.001 0.000 0.217 192 A C 2.491 180.126 177.584 0.084 0.000 1.181 192 A CA 1.984 54.066 52.037 0.074 0.000 0.623 192 A CB -0.730 18.296 19.000 0.043 0.000 0.818 192 A HN 0.475 nan 8.150 nan 0.000 0.443 193 S N -1.606 114.154 115.700 0.100 0.000 2.368 193 S HA -0.166 4.305 4.470 0.001 0.000 0.225 193 S C 1.738 176.423 174.600 0.141 0.000 1.030 193 S CA 1.566 59.828 58.200 0.104 0.000 0.999 193 S CB -0.539 62.719 63.200 0.096 0.000 0.844 193 S HN 0.569 nan 8.310 nan 0.000 0.459 194 F N 2.170 122.143 119.950 0.039 0.000 2.095 194 F HA -0.138 4.389 4.527 0.001 0.000 0.298 194 F C 2.496 178.287 175.800 -0.015 0.000 1.104 194 F CA 2.289 60.306 58.000 0.028 0.000 1.232 194 F CB -0.737 38.279 39.000 0.028 0.000 0.987 194 F HN 0.268 nan 8.300 nan 0.000 0.475 195 Q N 0.737 120.645 119.800 0.180 0.000 2.061 195 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 195 Q C 2.284 178.216 176.000 -0.114 0.000 0.984 195 Q CA 1.998 57.830 55.803 0.049 0.000 0.846 195 Q CB -0.298 28.489 28.738 0.083 0.000 0.902 195 Q HN 0.394 nan 8.270 nan 0.000 0.421 196 R N -0.446 119.973 120.500 -0.136 0.000 2.081 196 R HA -0.046 4.294 4.340 0.001 0.000 0.235 196 R C 2.313 178.217 176.300 -0.660 0.000 1.131 196 R CA 1.112 57.011 56.100 -0.336 0.000 0.960 196 R CB -0.579 29.596 30.300 -0.208 0.000 0.856 196 R HN 0.359 nan 8.270 nan 0.000 0.436 197 A N 1.510 124.110 122.820 -0.367 0.000 1.908 197 A HA -0.177 4.144 4.320 0.001 0.000 0.218 197 A C 2.120 179.532 177.584 -0.288 0.000 1.181 197 A CA 1.156 53.029 52.037 -0.273 0.000 0.627 197 A CB -0.506 18.391 19.000 -0.172 0.000 0.818 197 A HN 0.235 nan 8.150 nan 0.000 0.445 198 L N 0.202 121.218 121.223 -0.345 0.000 2.042 198 L HA -0.191 4.150 4.340 0.001 0.000 0.210 198 L C 1.673 178.474 176.870 -0.114 0.000 1.076 198 L CA 2.557 57.249 54.840 -0.247 0.000 0.749 198 L CB -0.725 41.174 42.059 -0.266 0.000 0.893 198 L HN 0.352 nan 8.230 nan 0.000 0.432 199 D N -1.054 119.244 120.400 -0.170 0.000 2.104 199 D HA -0.219 4.421 4.640 0.001 0.000 0.194 199 D C 2.003 178.285 176.300 -0.031 0.000 0.994 199 D CA 1.998 55.932 54.000 -0.110 0.000 0.830 199 D CB -0.342 40.362 40.800 -0.159 0.000 0.959 199 D HN 0.602 nan 8.370 nan 0.000 0.452 200 H N 0.504 119.559 119.070 -0.025 0.000 2.290 200 H HA -0.063 4.493 4.556 0.001 0.000 0.298 200 H C 2.435 177.745 175.328 -0.030 0.000 1.087 200 H CA 1.214 57.246 56.048 -0.027 0.000 1.291 200 H CB -0.212 29.532 29.762 -0.031 0.000 1.369 200 H HN 0.230 nan 8.280 nan 0.000 0.492 201 I N -0.721 119.893 120.570 0.073 0.000 2.454 201 I HA -0.163 4.007 4.170 0.001 0.000 0.254 201 I C 1.730 177.875 176.117 0.046 0.000 1.156 201 I CA 1.502 62.819 61.300 0.029 0.000 1.433 201 I CB -0.445 37.543 38.000 -0.021 0.000 1.082 201 I HN 0.064 nan 8.210 nan 0.000 0.432 202 T N 1.276 115.870 114.554 0.066 0.000 2.881 202 T HA -0.143 4.208 4.350 0.001 0.000 0.270 202 T C 1.939 176.643 174.700 0.007 0.000 1.068 202 T CA 2.102 64.246 62.100 0.073 0.000 1.131 202 T CB -0.636 68.263 68.868 0.052 0.000 0.871 202 T HN 0.735 nan 8.240 nan 0.000 0.479 203 T N 0.837 115.400 114.554 0.016 0.000 3.007 203 T HA 0.071 4.422 4.350 0.001 0.000 0.270 203 T C 1.796 176.496 174.700 0.001 0.000 1.107 203 T CA 0.606 62.708 62.100 0.003 0.000 1.118 203 T CB -0.606 68.273 68.868 0.019 0.000 0.889 203 T HN 0.352 nan 8.240 nan 0.000 0.506 204 L N -0.320 120.908 121.223 0.009 0.000 2.478 204 L HA 0.354 4.694 4.340 0.001 0.000 0.223 204 L C 0.695 177.568 176.870 0.004 0.000 1.140 204 L CA -0.109 54.733 54.840 0.003 0.000 0.842 204 L CB -0.261 41.799 42.059 0.001 0.000 0.953 204 L HN 0.262 nan 8.230 nan 0.000 0.452 205 L N 0.903 122.130 121.223 0.007 0.000 2.282 205 L HA 0.310 4.650 4.340 0.001 0.000 0.288 205 L C 0.489 177.351 176.870 -0.012 0.000 1.033 205 L CA -0.383 54.464 54.840 0.011 0.000 0.807 205 L CB 0.952 43.039 42.059 0.047 0.000 1.209 205 L HN 0.068 nan 8.230 nan 0.000 0.423 206 R N 6.098 126.599 120.500 0.000 0.000 2.570 206 R HA 0.175 4.515 4.340 0.001 0.000 0.277 206 R C -2.335 173.943 176.300 -0.036 0.000 1.039 206 R CA -0.991 55.104 56.100 -0.008 0.000 1.065 206 R CB 0.241 30.551 30.300 0.017 0.000 0.964 206 R HN 0.461 nan 8.270 nan 0.000 0.428 207 P HA 0.013 nan 4.420 nan 0.000 0.264 207 P C 0.248 177.507 177.300 -0.069 0.000 1.183 207 P CA 1.216 64.270 63.100 -0.076 0.000 0.763 207 P CB 0.604 32.267 31.700 -0.061 0.000 0.807 208 G N 1.760 110.500 108.800 -0.101 0.000 2.179 208 G HA2 -0.172 3.788 3.960 0.001 0.000 0.260 208 G HA3 -0.172 3.788 3.960 0.001 0.000 0.260 208 G C 0.639 175.424 174.900 -0.191 0.000 0.977 208 G CA -0.133 44.898 45.100 -0.116 0.000 0.641 208 G HN 0.887 nan 8.290 nan 0.000 0.533 209 G N -0.821 107.899 108.800 -0.133 0.000 2.599 209 G HA2 0.535 4.496 3.960 0.001 0.000 0.264 209 G HA3 0.535 4.496 3.960 0.001 0.000 0.264 209 G C -0.311 174.482 174.900 -0.178 0.000 1.200 209 G CA -0.358 44.685 45.100 -0.095 0.000 0.896 209 G HN 0.437 nan 8.290 nan 0.000 0.536 210 H N -0.807 118.372 119.070 0.181 0.000 2.529 210 H HA 0.452 5.008 4.556 0.001 0.000 0.348 210 H C -0.939 174.477 175.328 0.146 0.000 1.152 210 H CA -0.509 55.671 56.048 0.221 0.000 1.202 210 H CB 2.293 32.195 29.762 0.234 0.000 1.562 210 H HN 0.297 nan 8.280 nan 0.000 0.515 211 L N 3.369 124.746 121.223 0.255 0.000 2.356 211 L HA 0.345 4.685 4.340 0.001 0.000 0.277 211 L C -1.389 175.459 176.870 -0.037 0.000 0.996 211 L CA -0.452 54.415 54.840 0.045 0.000 0.822 211 L CB 1.082 43.067 42.059 -0.123 0.000 1.256 211 L HN 0.455 nan 8.230 nan 0.000 0.413 212 L N 6.250 127.400 121.223 -0.120 0.000 2.276 212 L HA 0.467 4.807 4.340 0.001 0.000 0.286 212 L C -0.948 175.766 176.870 -0.260 0.000 1.024 212 L CA -0.640 54.048 54.840 -0.252 0.000 0.826 212 L CB 1.498 43.438 42.059 -0.199 0.000 1.211 212 L HN 0.520 nan 8.230 nan 0.000 0.422 213 L N 5.599 126.625 121.223 -0.329 0.000 2.325 213 L HA 0.603 4.944 4.340 0.001 0.000 0.281 213 L C -0.584 176.114 176.870 -0.287 0.000 1.004 213 L CA 0.042 54.760 54.840 -0.204 0.000 0.823 213 L CB 1.408 43.435 42.059 -0.052 0.000 1.236 213 L HN 0.382 nan 8.230 nan 0.000 0.415 214 I N 4.279 124.604 120.570 -0.407 0.000 2.530 214 I HA 0.857 5.027 4.170 0.001 0.000 0.297 214 I C 0.355 175.729 176.117 -1.239 0.000 1.011 214 I CA -0.510 60.356 61.300 -0.723 0.000 1.107 214 I CB 2.010 39.772 38.000 -0.397 0.000 1.285 214 I HN 0.732 nan 8.210 nan 0.000 0.436 215 G N 3.054 110.721 108.800 -1.889 0.000 2.576 215 G HA2 0.647 4.607 3.960 0.001 0.000 0.290 215 G HA3 0.647 4.607 3.960 0.001 0.000 0.290 215 G C -1.691 172.851 174.900 -0.597 0.000 1.442 215 G CA -0.613 43.692 45.100 -1.325 0.000 0.792 215 G HN 0.755 nan 8.290 nan 0.000 0.491 216 A N -0.244 122.645 122.820 0.114 0.000 2.388 216 A HA 0.713 5.034 4.320 0.001 0.000 0.257 216 A C -0.118 177.632 177.584 0.277 0.000 1.095 216 A CA -0.123 52.081 52.037 0.278 0.000 0.791 216 A CB 0.314 19.474 19.000 0.266 0.000 1.029 216 A HN 0.685 nan 8.150 nan 0.000 0.489 217 L N 1.966 123.313 121.223 0.208 0.000 2.296 217 L HA 0.375 4.716 4.340 0.001 0.000 0.286 217 L C 0.014 176.919 176.870 0.058 0.000 1.023 217 L CA -0.409 54.523 54.840 0.153 0.000 0.812 217 L CB 1.203 43.349 42.059 0.144 0.000 1.223 217 L HN 0.857 nan 8.230 nan 0.000 0.421 218 E N 0.943 121.159 120.200 0.027 0.000 2.476 218 E HA -0.248 4.103 4.350 0.001 0.000 0.251 218 E C -0.162 176.438 176.600 -0.000 0.000 1.130 218 E CA 0.809 57.211 56.400 0.002 0.000 0.736 218 E CB -1.071 28.624 29.700 -0.009 0.000 1.298 218 E HN 0.748 nan 8.360 nan 0.000 0.400 219 E N 0.074 120.284 120.200 0.017 0.000 2.204 219 E HA 0.412 4.763 4.350 0.001 0.000 0.276 219 E C 0.820 177.445 176.600 0.041 0.000 0.974 219 E CA 0.396 56.790 56.400 -0.011 0.000 0.815 219 E CB 0.892 30.593 29.700 0.000 0.000 1.119 219 E HN 0.083 nan 8.360 nan 0.000 0.393 220 S N 4.004 119.723 115.700 0.033 0.000 2.589 220 S HA 0.210 4.680 4.470 0.001 0.000 0.235 220 S C -0.128 174.653 174.600 0.302 0.000 1.051 220 S CA -0.740 57.560 58.200 0.167 0.000 0.978 220 S CB 0.123 63.449 63.200 0.210 0.000 0.929 220 S HN 0.624 nan 8.310 nan 0.000 0.523 221 W N 0.453 121.835 121.300 0.136 0.000 3.146 221 W HA 0.681 5.342 4.660 0.001 0.000 0.319 221 W C -2.053 174.605 176.519 0.232 0.000 1.258 221 W CA -1.631 55.794 57.345 0.132 0.000 1.189 221 W CB 0.246 29.733 29.460 0.046 0.000 1.412 221 W HN 0.180 nan 8.180 nan 0.000 0.567 222 Y N 0.108 120.590 120.300 0.303 0.000 2.609 222 Y HA 0.785 5.335 4.550 0.001 0.000 0.336 222 Y C -1.852 174.237 175.900 0.315 0.000 1.129 222 Y CA -1.727 56.482 58.100 0.181 0.000 1.040 222 Y CB 1.326 39.806 38.460 0.033 0.000 1.310 222 Y HN 0.384 nan 8.280 nan 0.000 0.460 223 L N 2.724 124.118 121.223 0.285 0.000 2.331 223 L HA 0.897 5.237 4.340 0.001 0.000 0.275 223 L C -0.270 176.627 176.870 0.045 0.000 1.022 223 L CA -1.197 53.702 54.840 0.099 0.000 0.812 223 L CB 2.099 44.261 42.059 0.172 0.000 1.257 223 L HN 0.943 nan 8.230 nan 0.000 0.435 224 A N 2.081 124.834 122.820 -0.112 0.000 3.370 224 A HA 0.638 4.959 4.320 0.001 0.000 0.295 224 A C 0.384 177.849 177.584 -0.199 0.000 1.030 224 A CA 0.127 52.033 52.037 -0.218 0.000 0.883 224 A CB 0.173 18.793 19.000 -0.634 0.000 1.191 224 A HN 1.002 nan 8.150 nan 0.000 0.507 225 G N 1.025 109.768 108.800 -0.094 0.000 2.543 225 G HA2 -0.290 3.671 3.960 0.001 0.000 0.286 225 G HA3 -0.290 3.671 3.960 0.001 0.000 0.286 225 G C 0.726 175.594 174.900 -0.054 0.000 1.153 225 G CA 0.430 45.493 45.100 -0.061 0.000 0.968 225 G HN 0.481 nan 8.290 nan 0.000 0.544 226 E N 1.645 121.818 120.200 -0.045 0.000 2.347 226 E HA 0.306 4.656 4.350 0.001 0.000 0.196 226 E C 1.561 178.128 176.600 -0.054 0.000 1.008 226 E CA 0.914 57.292 56.400 -0.037 0.000 0.852 226 E CB -0.237 29.454 29.700 -0.016 0.000 0.783 226 E HN 0.983 nan 8.360 nan 0.000 0.505 227 A N 1.844 124.617 122.820 -0.078 0.000 2.366 227 A HA 0.329 4.649 4.320 0.001 0.000 0.272 227 A C 0.267 177.760 177.584 -0.152 0.000 1.135 227 A CA -0.318 51.654 52.037 -0.108 0.000 0.804 227 A CB 0.518 19.454 19.000 -0.106 0.000 1.064 227 A HN -0.086 nan 8.150 nan 0.000 0.499 228 R N 3.719 124.127 120.500 -0.153 0.000 2.388 228 R HA 0.395 4.736 4.340 0.001 0.000 0.314 228 R C -1.610 174.575 176.300 -0.192 0.000 0.959 228 R CA -0.527 55.483 56.100 -0.150 0.000 0.851 228 R CB 0.612 30.838 30.300 -0.122 0.000 1.168 228 R HN 0.602 nan 8.270 nan 0.000 0.472 229 L N 3.054 124.097 121.223 -0.299 0.000 2.322 229 L HA 0.455 4.795 4.340 0.001 0.000 0.279 229 L C 0.658 177.507 176.870 -0.034 0.000 1.036 229 L CA -0.454 54.192 54.840 -0.323 0.000 0.807 229 L CB 1.458 43.093 42.059 -0.707 0.000 1.226 229 L HN 0.477 nan 8.230 nan 0.000 0.433 230 T N 2.306 116.890 114.554 0.049 0.000 2.882 230 T HA 0.625 4.975 4.350 0.001 0.000 0.287 230 T C 0.005 174.842 174.700 0.229 0.000 0.992 230 T CA -0.295 61.898 62.100 0.154 0.000 1.076 230 T CB 1.594 70.531 68.868 0.114 0.000 0.961 230 T HN 0.300 nan 8.240 nan 0.000 0.490 231 V N 2.912 122.977 119.914 0.252 0.000 2.735 231 V HA 0.462 4.582 4.120 0.001 0.000 0.310 231 V C -0.091 176.116 176.094 0.188 0.000 1.061 231 V CA -1.020 61.439 62.300 0.265 0.000 0.913 231 V CB 2.102 34.100 31.823 0.292 0.000 1.005 231 V HN 0.671 nan 8.190 nan 0.000 0.428 232 V N 6.527 126.543 119.914 0.170 0.000 2.427 232 V HA 0.409 4.529 4.120 0.001 0.000 0.268 232 V C -2.192 173.927 176.094 0.041 0.000 1.046 232 V CA -1.786 60.571 62.300 0.096 0.000 0.970 232 V CB 1.494 33.366 31.823 0.082 0.000 1.001 232 V HN 0.841 nan 8.190 nan 0.000 0.476 233 P HA 0.227 nan 4.420 nan 0.000 0.275 233 P C -0.704 176.556 177.300 -0.066 0.000 1.276 233 P CA 0.231 63.331 63.100 0.001 0.000 0.782 233 P CB 0.765 32.474 31.700 0.014 0.000 0.851 234 V N 1.237 121.092 119.914 -0.098 0.000 2.815 234 V HA 0.851 4.971 4.120 0.001 0.000 0.314 234 V C 0.068 176.078 176.094 -0.140 0.000 1.064 234 V CA -0.933 61.249 62.300 -0.198 0.000 0.952 234 V CB 1.878 33.449 31.823 -0.420 0.000 1.020 234 V HN 0.527 nan 8.190 nan 0.000 0.439 235 S N 1.144 116.746 115.700 -0.163 0.000 2.722 235 S HA 0.443 4.914 4.470 0.001 0.000 0.292 235 S C 0.834 175.326 174.600 -0.181 0.000 1.135 235 S CA 0.217 58.343 58.200 -0.122 0.000 1.003 235 S CB 1.608 64.754 63.200 -0.089 0.000 1.067 235 S HN 1.015 nan 8.310 nan 0.000 0.546 236 E N 0.374 120.499 120.200 -0.126 0.000 2.077 236 E HA -0.201 4.150 4.350 0.001 0.000 0.193 236 E C 1.354 177.867 176.600 -0.146 0.000 0.989 236 E CA 1.413 57.727 56.400 -0.142 0.000 0.800 236 E CB -0.114 29.563 29.700 -0.039 0.000 0.746 236 E HN 0.691 nan 8.360 nan 0.000 0.452 237 E N 0.693 120.832 120.200 -0.101 0.000 2.110 237 E HA -0.193 4.157 4.350 0.001 0.000 0.193 237 E C 1.946 178.482 176.600 -0.107 0.000 0.988 237 E CA 1.034 57.384 56.400 -0.084 0.000 0.804 237 E CB -0.205 29.460 29.700 -0.058 0.000 0.745 237 E HN 0.443 nan 8.360 nan 0.000 0.458 238 E N 0.321 120.437 120.200 -0.139 0.000 2.072 238 E HA -0.109 4.242 4.350 0.001 0.000 0.191 238 E C 2.197 178.684 176.600 -0.189 0.000 0.985 238 E CA 0.966 57.272 56.400 -0.157 0.000 0.801 238 E CB 0.097 29.681 29.700 -0.193 0.000 0.750 238 E HN 0.007 nan 8.360 nan 0.000 0.452 239 V N 1.147 120.887 119.914 -0.289 0.000 2.295 239 V HA -0.278 3.842 4.120 0.001 0.000 0.246 239 V C 2.420 178.408 176.094 -0.177 0.000 1.049 239 V CA 2.010 64.114 62.300 -0.327 0.000 1.024 239 V CB -0.526 30.846 31.823 -0.752 0.000 0.648 239 V HN 0.226 nan 8.190 nan 0.000 0.447 240 R N 0.355 120.760 120.500 -0.158 0.000 2.083 240 R HA -0.242 4.099 4.340 0.001 0.000 0.237 240 R C 2.266 178.537 176.300 -0.048 0.000 1.137 240 R CA 2.316 58.362 56.100 -0.089 0.000 0.951 240 R CB -0.270 29.989 30.300 -0.068 0.000 0.851 240 R HN 0.626 nan 8.270 nan 0.000 0.434 241 E N -0.213 119.960 120.200 -0.044 0.000 2.150 241 E HA -0.149 4.201 4.350 0.001 0.000 0.193 241 E C 1.907 178.514 176.600 0.011 0.000 0.985 241 E CA 1.052 57.442 56.400 -0.017 0.000 0.814 241 E CB -0.069 29.617 29.700 -0.023 0.000 0.752 241 E HN 0.501 nan 8.360 nan 0.000 0.466 242 A N 1.049 123.885 122.820 0.026 0.000 1.873 242 A HA -0.152 4.168 4.320 0.001 0.000 0.215 242 A C 2.169 179.800 177.584 0.079 0.000 1.186 242 A CA 1.029 53.117 52.037 0.085 0.000 0.616 242 A CB -0.611 18.518 19.000 0.214 0.000 0.823 242 A HN 0.131 nan 8.150 nan 0.000 0.442 243 L N -0.565 120.687 121.223 0.049 0.000 2.046 243 L HA -0.174 4.166 4.340 0.001 0.000 0.208 243 L C 2.532 179.505 176.870 0.173 0.000 1.077 243 L CA 1.123 56.012 54.840 0.082 0.000 0.747 243 L CB -0.738 41.287 42.059 -0.056 0.000 0.896 243 L HN 0.232 nan 8.230 nan 0.000 0.432 244 V N 0.029 119.991 119.914 0.080 0.000 2.255 244 V HA -0.318 3.802 4.120 0.001 0.000 0.247 244 V C 2.592 178.715 176.094 0.049 0.000 1.051 244 V CA 1.948 64.282 62.300 0.056 0.000 1.018 244 V CB -0.623 31.212 31.823 0.019 0.000 0.641 244 V HN 0.415 nan 8.190 nan 0.000 0.445 245 R N -0.244 120.281 120.500 0.043 0.000 2.193 245 R HA -0.082 4.259 4.340 0.001 0.000 0.229 245 R C 2.230 178.546 176.300 0.027 0.000 1.110 245 R CA 1.333 57.449 56.100 0.027 0.000 0.988 245 R CB -0.301 30.014 30.300 0.025 0.000 0.871 245 R HN 0.397 nan 8.270 nan 0.000 0.458 246 S N -0.930 114.811 115.700 0.069 0.000 2.558 246 S HA 0.126 4.596 4.470 0.001 0.000 0.217 246 S C 0.988 175.549 174.600 -0.065 0.000 0.975 246 S CA 0.658 58.891 58.200 0.054 0.000 0.912 246 S CB 1.063 64.377 63.200 0.189 0.000 0.776 246 S HN 0.649 nan 8.310 nan 0.000 0.526 247 G N 0.595 109.364 108.800 -0.052 0.000 2.141 247 G HA2 -0.215 3.746 3.960 0.001 0.000 0.195 247 G HA3 -0.215 3.746 3.960 0.001 0.000 0.195 247 G C -0.325 174.439 174.900 -0.227 0.000 1.012 247 G CA -0.547 44.465 45.100 -0.146 0.000 0.696 247 G HN 0.439 nan 8.290 nan 0.000 0.508 248 Y N 0.062 120.334 120.300 -0.047 0.000 2.352 248 Y HA 0.593 5.144 4.550 0.001 0.000 0.326 248 Y C 0.755 176.616 175.900 -0.065 0.000 1.166 248 Y CA -0.640 57.426 58.100 -0.056 0.000 1.182 248 Y CB 1.339 39.769 38.460 -0.050 0.000 1.216 248 Y HN 0.086 nan 8.280 nan 0.000 0.474 249 K N 2.393 122.842 120.400 0.083 0.000 2.234 249 K HA 0.429 4.749 4.320 0.001 0.000 0.277 249 K C -1.376 175.201 176.600 -0.039 0.000 1.038 249 K CA -0.474 55.812 56.287 -0.001 0.000 0.888 249 K CB 0.640 33.111 32.500 -0.048 0.000 1.091 249 K HN 0.522 nan 8.250 nan 0.000 0.467 250 V N 7.047 126.928 119.914 -0.055 0.000 2.397 250 V HA 0.067 4.187 4.120 0.001 0.000 0.262 250 V C 1.321 177.308 176.094 -0.178 0.000 1.047 250 V CA -0.199 62.042 62.300 -0.098 0.000 1.003 250 V CB 0.468 32.255 31.823 -0.061 0.000 1.037 250 V HN 0.790 nan 8.190 nan 0.000 0.480 251 R N 2.504 122.798 120.500 -0.342 0.000 2.127 251 R HA 0.157 4.497 4.340 0.001 0.000 0.217 251 R C 0.125 176.237 176.300 -0.313 0.000 1.074 251 R CA 0.431 56.200 56.100 -0.552 0.000 0.991 251 R CB 0.141 29.597 30.300 -1.407 0.000 0.895 251 R HN 0.759 nan 8.270 nan 0.000 0.450 252 D N -0.779 119.558 120.400 -0.105 0.000 2.836 252 D HA 0.313 4.954 4.640 0.001 0.000 0.215 252 D C -2.079 174.324 176.300 0.173 0.000 1.255 252 D CA -0.510 53.566 54.000 0.126 0.000 0.822 252 D CB 1.303 42.331 40.800 0.380 0.000 1.656 252 D HN -0.172 nan 8.370 nan 0.000 0.511 253 L N 3.441 124.776 121.223 0.186 0.000 2.541 253 L HA 0.572 4.912 4.340 0.001 0.000 0.266 253 L C -1.423 175.610 176.870 0.271 0.000 0.966 253 L CA -0.143 54.823 54.840 0.210 0.000 0.871 253 L CB 1.288 43.406 42.059 0.098 0.000 1.232 253 L HN 0.500 nan 8.230 nan 0.000 0.408 254 R N 2.544 123.295 120.500 0.417 0.000 2.854 254 R HA 0.877 5.218 4.340 0.001 0.000 0.271 254 R C -0.894 175.748 176.300 0.570 0.000 0.996 254 R CA -0.967 55.410 56.100 0.460 0.000 0.961 254 R CB 2.218 32.815 30.300 0.495 0.000 1.182 254 R HN 0.481 nan 8.270 nan 0.000 0.479 255 T N 1.367 116.187 114.554 0.443 0.000 2.848 255 T HA 0.242 4.592 4.350 0.001 0.000 0.285 255 T C -1.617 173.084 174.700 0.002 0.000 0.995 255 T CA -0.548 61.701 62.100 0.248 0.000 0.970 255 T CB 0.867 69.810 68.868 0.126 0.000 0.976 255 T HN 0.417 nan 8.240 nan 0.000 0.441 256 Y N 4.139 124.053 120.300 -0.643 0.000 2.331 256 Y HA 0.600 5.150 4.550 0.001 0.000 0.338 256 Y C -0.559 175.053 175.900 -0.481 0.000 0.976 256 Y CA -1.195 56.314 58.100 -0.986 0.000 1.137 256 Y CB 0.421 37.657 38.460 -2.041 0.000 1.172 256 Y HN 0.563 nan 8.280 nan 0.000 0.478 257 I N 7.753 127.833 120.570 -0.818 0.000 2.371 257 I HA 0.113 4.284 4.170 0.001 0.000 0.290 257 I C -0.033 175.598 176.117 -0.811 0.000 1.028 257 I CA -0.593 60.352 61.300 -0.591 0.000 1.345 257 I CB 1.059 38.840 38.000 -0.364 0.000 1.407 257 I HN 0.657 nan 8.210 nan 0.000 0.501 258 M N 10.930 130.265 119.600 -0.441 0.000 2.364 258 M HA 0.206 4.686 4.480 0.001 0.000 0.342 258 M C -2.134 174.012 176.300 -0.256 0.000 1.601 258 M CA -1.514 53.615 55.300 -0.285 0.000 1.156 258 M CB -0.071 32.449 32.600 -0.134 0.000 1.912 258 M HN 0.236 nan 8.290 nan 0.000 0.460 259 P HA 0.103 nan 4.420 nan 0.000 0.272 259 P C -0.173 177.037 177.300 -0.150 0.000 1.230 259 P CA -0.005 62.996 63.100 -0.164 0.000 0.788 259 P CB 0.468 32.119 31.700 -0.082 0.000 0.949 260 A N 2.352 125.135 122.820 -0.062 0.000 1.917 260 A HA -0.252 4.068 4.320 0.001 0.000 0.219 260 A C 2.002 179.567 177.584 -0.032 0.000 1.182 260 A CA 2.354 54.369 52.037 -0.037 0.000 0.633 260 A CB -2.115 16.887 19.000 0.004 0.000 0.819 260 A HN 0.850 nan 8.150 nan 0.000 0.448 261 H N -1.556 117.495 119.070 -0.032 0.000 2.561 261 H HA 0.233 4.790 4.556 0.001 0.000 0.278 261 H C 1.035 176.343 175.328 -0.032 0.000 1.014 261 H CA 1.199 57.231 56.048 -0.028 0.000 1.211 261 H CB -0.312 29.436 29.762 -0.022 0.000 1.365 261 H HN 0.380 nan 8.280 nan 0.000 0.594 262 L N 0.447 121.387 121.223 -0.471 0.000 2.769 262 L HA 0.209 4.550 4.340 0.001 0.000 0.240 262 L C -0.062 176.688 176.870 -0.200 0.000 1.163 262 L CA -0.046 54.580 54.840 -0.357 0.000 0.962 262 L CB 0.240 42.054 42.059 -0.408 0.000 1.258 262 L HN 0.313 nan 8.230 nan 0.000 0.513 263 Q N 0.437 120.150 119.800 -0.145 0.000 2.456 263 Q HA 0.122 4.463 4.340 0.001 0.000 0.234 263 Q C 0.942 176.902 176.000 -0.066 0.000 1.061 263 Q CA -0.122 55.618 55.803 -0.104 0.000 0.896 263 Q CB 0.945 29.635 28.738 -0.079 0.000 1.233 263 Q HN 0.195 nan 8.270 nan 0.000 0.506 264 T N -2.248 112.263 114.554 -0.071 0.000 2.990 264 T HA 0.299 4.650 4.350 0.001 0.000 0.250 264 T C 1.263 175.965 174.700 0.003 0.000 1.041 264 T CA 0.375 62.452 62.100 -0.040 0.000 1.010 264 T CB 0.541 69.371 68.868 -0.063 0.000 1.003 264 T HN 0.707 nan 8.240 nan 0.000 0.499 265 G N 1.192 110.007 108.800 0.025 0.000 2.184 265 G HA2 -0.279 3.681 3.960 0.001 0.000 0.206 265 G HA3 -0.279 3.681 3.960 0.001 0.000 0.206 265 G C 0.878 175.895 174.900 0.194 0.000 0.995 265 G CA 0.361 45.539 45.100 0.129 0.000 0.651 265 G HN 1.262 nan 8.290 nan 0.000 0.511 266 V N -1.241 118.710 119.914 0.061 0.000 3.541 266 V HA 0.521 4.641 4.120 0.001 0.000 0.267 266 V C 0.383 176.470 176.094 -0.012 0.000 1.213 266 V CA 1.528 63.880 62.300 0.087 0.000 1.149 266 V CB -0.332 31.487 31.823 -0.006 0.000 0.822 266 V HN 0.940 nan 8.190 nan 0.000 0.462 267 D N -0.785 119.370 120.400 -0.407 0.000 2.879 267 D HA 0.210 4.851 4.640 0.001 0.000 0.346 267 D C -0.934 174.688 176.300 -1.130 0.000 1.390 267 D CA 0.228 53.582 54.000 -1.076 0.000 0.838 267 D CB 0.032 40.558 40.800 -0.456 0.000 1.416 267 D HN 0.132 nan 8.370 nan 0.000 0.493 268 D N -0.118 119.624 120.400 -1.095 0.000 2.720 268 D HA 0.195 4.835 4.640 0.001 0.000 0.285 268 D C -0.128 175.988 176.300 -0.305 0.000 1.359 268 D CA -0.444 53.228 54.000 -0.546 0.000 0.818 268 D CB -0.082 40.473 40.800 -0.408 0.000 1.108 268 D HN 0.308 nan 8.370 nan 0.000 0.474 269 V N 1.106 120.856 119.914 -0.273 0.000 2.694 269 V HA -0.010 4.110 4.120 0.001 0.000 0.306 269 V C 0.907 176.936 176.094 -0.107 0.000 1.054 269 V CA 0.470 62.684 62.300 -0.144 0.000 1.161 269 V CB 1.033 32.784 31.823 -0.120 0.000 0.916 269 V HN 0.099 nan 8.190 nan 0.000 0.490 270 K N 4.654 125.015 120.400 -0.064 0.000 2.313 270 K HA 0.377 4.698 4.320 0.001 0.000 0.197 270 K C 0.523 177.077 176.600 -0.076 0.000 1.061 270 K CA 1.025 57.271 56.287 -0.068 0.000 0.980 270 K CB 0.653 33.124 32.500 -0.049 0.000 0.888 270 K HN 0.856 nan 8.250 nan 0.000 0.502 271 G N -0.024 108.756 108.800 -0.033 0.000 2.608 271 G HA2 0.482 4.443 3.960 0.001 0.000 0.291 271 G HA3 0.482 4.443 3.960 0.001 0.000 0.291 271 G C -1.658 173.277 174.900 0.059 0.000 1.425 271 G CA -0.517 44.562 45.100 -0.035 0.000 0.787 271 G HN -0.151 nan 8.290 nan 0.000 0.484 272 V N 0.382 120.325 119.914 0.048 0.000 2.680 272 V HA 0.709 4.830 4.120 0.001 0.000 0.309 272 V C -0.708 175.457 176.094 0.118 0.000 1.052 272 V CA -0.713 61.637 62.300 0.084 0.000 0.908 272 V CB 1.366 33.258 31.823 0.114 0.000 1.001 272 V HN 0.839 nan 8.190 nan 0.000 0.431 273 F N 3.040 123.082 119.950 0.154 0.000 2.458 273 F HA 0.847 5.375 4.527 0.001 0.000 0.330 273 F C -1.163 174.878 175.800 0.402 0.000 1.082 273 F CA -1.514 56.639 58.000 0.255 0.000 0.995 273 F CB 1.320 40.392 39.000 0.120 0.000 1.170 273 F HN 0.395 nan 8.300 nan 0.000 0.478 274 F N 2.896 123.171 119.950 0.541 0.000 2.493 274 F HA 0.809 5.337 4.527 0.001 0.000 0.329 274 F C -1.152 174.849 175.800 0.334 0.000 1.126 274 F CA -0.903 57.272 58.000 0.291 0.000 0.937 274 F CB 1.359 40.414 39.000 0.092 0.000 1.146 274 F HN 0.926 nan 8.300 nan 0.000 0.442 275 A N 5.621 128.217 122.820 -0.374 0.000 2.343 275 A HA 0.539 4.860 4.320 0.001 0.000 0.308 275 A C -2.306 175.000 177.584 -0.463 0.000 1.092 275 A CA -0.459 51.441 52.037 -0.227 0.000 0.751 275 A CB 0.569 19.561 19.000 -0.013 0.000 1.203 275 A HN 0.838 nan 8.150 nan 0.000 0.452 276 W N 3.620 124.701 121.300 -0.366 0.000 2.278 276 W HA 0.681 5.341 4.660 0.000 0.000 0.317 276 W C -0.524 175.930 176.519 -0.109 0.000 1.030 276 W CA -1.274 55.930 57.345 -0.235 0.000 1.334 276 W CB 0.805 30.239 29.460 -0.042 0.000 1.215 276 W HN 0.924 nan 8.180 nan 0.000 0.405 277 A N 5.154 128.049 122.820 0.125 0.000 2.374 277 A HA 0.694 5.014 4.320 0.001 0.000 0.317 277 A C -1.298 176.408 177.584 0.204 0.000 1.094 277 A CA -0.755 51.273 52.037 -0.015 0.000 0.765 277 A CB 1.801 20.632 19.000 -0.282 0.000 1.268 277 A HN 0.619 nan 8.150 nan 0.000 0.438 278 Q N 1.237 121.148 119.800 0.184 0.000 2.330 278 Q HA 0.374 4.715 4.340 0.001 0.000 0.269 278 Q C -0.660 175.410 176.000 0.117 0.000 1.022 278 Q CA -0.611 55.272 55.803 0.134 0.000 0.796 278 Q CB 1.307 30.024 28.738 -0.035 0.000 1.271 278 Q HN 0.718 nan 8.270 nan 0.000 0.450 279 K N 2.504 122.897 120.400 -0.011 0.000 2.451 279 K HA 0.279 4.600 4.320 0.001 0.000 0.280 279 K C -1.021 175.465 176.600 -0.190 0.000 1.020 279 K CA -0.063 56.043 56.287 -0.301 0.000 1.008 279 K CB 0.761 33.067 32.500 -0.323 0.000 0.917 279 K HN 0.461 nan 8.250 nan 0.000 0.478 280 V N 0.000 119.798 119.914 -0.193 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 280 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556