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 2opb_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWALRCLAQ 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 0.000 177.730 177.584 0.243 0.000 1.274 24 A CA 0.000 52.180 52.037 0.238 0.000 0.836 24 A CB 0.000 19.067 19.000 0.112 0.000 0.831 25 S N 0.810 116.605 115.700 0.158 0.000 2.368 25 S HA -0.049 4.421 4.470 0.001 0.000 0.225 25 S C 2.129 176.812 174.600 0.137 0.000 1.030 25 S CA 2.179 60.466 58.200 0.145 0.000 0.999 25 S CB -0.383 62.872 63.200 0.092 0.000 0.844 25 S HN 1.460 nan 8.310 nan 0.000 0.459 26 A N -0.139 122.729 122.820 0.079 0.000 1.978 26 A HA -0.092 4.229 4.320 0.001 0.000 0.220 26 A C 1.786 179.403 177.584 0.055 0.000 1.170 26 A CA 1.497 53.542 52.037 0.014 0.000 0.636 26 A CB -1.158 17.790 19.000 -0.087 0.000 0.810 26 A HN 0.741 nan 8.150 nan 0.000 0.448 27 Y N 0.052 120.432 120.300 0.133 0.000 2.716 27 Y HA -0.159 4.391 4.550 0.001 0.000 0.302 27 Y C 2.347 178.366 175.900 0.199 0.000 1.160 27 Y CA 0.961 59.169 58.100 0.180 0.000 1.362 27 Y CB 0.148 38.675 38.460 0.112 0.000 0.988 27 Y HN 0.371 nan 8.280 nan 0.000 0.546 28 Q N -0.438 119.531 119.800 0.281 0.000 2.389 28 Q HA -0.001 4.339 4.340 0.001 0.000 0.204 28 Q C 1.551 177.661 176.000 0.184 0.000 0.944 28 Q CA 0.818 56.750 55.803 0.215 0.000 0.908 28 Q CB 0.082 28.916 28.738 0.159 0.000 1.002 28 Q HN 0.519 nan 8.270 nan 0.000 0.493 29 R N -0.844 119.758 120.500 0.170 0.000 2.334 29 R HA 0.144 4.484 4.340 0.001 0.000 0.216 29 R C 0.047 176.442 176.300 0.159 0.000 0.905 29 R CA -0.422 55.752 56.100 0.123 0.000 1.064 29 R CB 0.191 30.523 30.300 0.054 0.000 1.046 29 R HN 0.009 nan 8.270 nan 0.000 0.508 30 F N 2.691 122.689 119.950 0.080 0.000 2.593 30 F HA -0.118 4.409 4.527 0.001 0.000 0.393 30 F C 0.205 176.067 175.800 0.103 0.000 1.037 30 F CA 0.811 58.872 58.000 0.102 0.000 1.195 30 F CB 0.390 39.507 39.000 0.195 0.000 1.034 30 F HN -0.038 nan 8.300 nan 0.000 0.552 31 E N 8.309 128.469 120.200 -0.065 0.000 2.173 31 E HA 0.149 4.499 4.350 0.001 0.000 0.249 31 E C -1.848 174.777 176.600 0.042 0.000 0.923 31 E CA -1.700 54.724 56.400 0.040 0.000 0.754 31 E CB 1.111 30.808 29.700 -0.005 0.000 1.177 31 E HN 0.453 nan 8.360 nan 0.000 0.430 32 P HA -0.256 nan 4.420 nan 0.000 0.217 32 P C 1.074 178.499 177.300 0.207 0.000 1.158 32 P CA 1.313 64.620 63.100 0.344 0.000 0.887 32 P CB 0.228 32.118 31.700 0.317 0.000 0.792 33 R N -1.125 119.459 120.500 0.139 0.000 2.189 33 R HA 0.016 4.357 4.340 0.001 0.000 0.223 33 R C 2.061 178.397 176.300 0.060 0.000 1.092 33 R CA 1.387 57.545 56.100 0.098 0.000 0.989 33 R CB -0.733 29.627 30.300 0.100 0.000 0.876 33 R HN 0.207 nan 8.270 nan 0.000 0.457 34 A N -0.122 122.723 122.820 0.042 0.000 2.030 34 A HA -0.104 4.216 4.320 0.001 0.000 0.215 34 A C 1.818 179.400 177.584 -0.004 0.000 1.164 34 A CA 0.232 52.270 52.037 0.003 0.000 0.697 34 A CB -0.357 18.628 19.000 -0.024 0.000 0.827 34 A HN 0.343 nan 8.150 nan 0.000 0.457 35 Y N 0.982 121.209 120.300 -0.121 0.000 2.163 35 Y HA -0.155 4.395 4.550 0.001 0.000 0.288 35 Y C 1.868 177.785 175.900 0.027 0.000 1.136 35 Y CA 1.863 59.916 58.100 -0.078 0.000 1.147 35 Y CB -0.354 38.069 38.460 -0.061 0.000 0.987 35 Y HN 0.207 nan 8.280 nan 0.000 0.509 36 L N 0.027 121.248 121.223 -0.004 0.000 2.012 36 L HA -0.250 4.091 4.340 0.001 0.000 0.210 36 L C 2.743 179.526 176.870 -0.146 0.000 1.073 36 L CA 1.972 56.712 54.840 -0.167 0.000 0.748 36 L CB -0.694 41.052 42.059 -0.523 0.000 0.891 36 L HN 0.153 nan 8.230 nan 0.000 0.431 37 R N 0.416 120.871 120.500 -0.075 0.000 2.091 37 R HA -0.192 4.148 4.340 0.001 0.000 0.238 37 R C 2.108 178.359 176.300 -0.082 0.000 1.136 37 R CA 1.972 58.059 56.100 -0.022 0.000 0.959 37 R CB -0.137 30.166 30.300 0.005 0.000 0.856 37 R HN 0.351 nan 8.270 nan 0.000 0.437 38 N N 0.273 118.890 118.700 -0.137 0.000 2.244 38 N HA -0.105 4.635 4.740 0.001 0.000 0.183 38 N C 0.755 176.092 175.510 -0.288 0.000 1.016 38 N CA 1.334 54.278 53.050 -0.176 0.000 0.866 38 N CB -0.082 38.311 38.487 -0.156 0.000 0.980 38 N HN 0.391 nan 8.380 nan 0.000 0.430 39 N N -1.395 117.037 118.700 -0.448 0.000 2.317 39 N HA 0.071 4.811 4.740 0.001 0.000 0.199 39 N C 0.184 175.184 175.510 -0.850 0.000 1.145 39 N CA 0.232 52.851 53.050 -0.719 0.000 0.882 39 N CB 0.369 38.206 38.487 -1.084 0.000 1.113 39 N HN 0.291 nan 8.380 nan 0.000 0.486 40 Y N 0.666 120.845 120.300 -0.202 0.000 2.557 40 Y HA 0.518 5.068 4.550 0.001 0.000 0.247 40 Y C 0.554 176.514 175.900 0.100 0.000 1.164 40 Y CA -0.536 57.536 58.100 -0.046 0.000 1.218 40 Y CB 0.764 39.095 38.460 -0.216 0.000 1.210 40 Y HN -0.099 nan 8.280 nan 0.000 0.529 41 A N 0.901 123.786 122.820 0.108 0.000 2.331 41 A HA 0.652 4.972 4.320 0.001 0.000 0.320 41 A C -2.600 174.991 177.584 0.012 0.000 1.138 41 A CA -2.035 50.059 52.037 0.094 0.000 0.790 41 A CB 0.364 19.423 19.000 0.098 0.000 1.206 41 A HN -0.054 nan 8.150 nan 0.000 0.470 42 P HA -0.101 nan 4.420 nan 0.000 0.267 42 P C -1.606 175.679 177.300 -0.026 0.000 1.158 42 P CA -0.237 62.850 63.100 -0.022 0.000 0.756 42 P CB 0.189 31.873 31.700 -0.027 0.000 0.766 43 P HA -0.023 nan 4.420 nan 0.000 0.224 43 P C 1.130 178.418 177.300 -0.021 0.000 1.157 43 P CA 1.203 64.298 63.100 -0.009 0.000 0.799 43 P CB 0.292 32.011 31.700 0.031 0.000 0.809 44 R N -0.209 120.251 120.500 -0.068 0.000 2.193 44 R HA 0.013 4.353 4.340 0.001 0.000 0.229 44 R C 2.398 178.640 176.300 -0.097 0.000 1.110 44 R CA 1.329 57.361 56.100 -0.113 0.000 0.988 44 R CB -0.761 29.409 30.300 -0.218 0.000 0.871 44 R HN 0.270 nan 8.270 nan 0.000 0.458 45 G N 0.335 109.106 108.800 -0.049 0.000 2.880 45 G HA2 -0.140 3.821 3.960 0.001 0.000 0.209 45 G HA3 -0.140 3.821 3.960 0.001 0.000 0.209 45 G C -0.172 174.663 174.900 -0.109 0.000 1.157 45 G CA -0.298 44.814 45.100 0.020 0.000 0.779 45 G HN 0.195 nan 8.290 nan 0.000 0.539 46 D N 0.560 120.899 120.400 -0.101 0.000 2.346 46 D HA 0.177 4.817 4.640 0.001 0.000 0.260 46 D C 1.514 177.690 176.300 -0.206 0.000 1.252 46 D CA -0.134 53.785 54.000 -0.134 0.000 0.895 46 D CB 0.446 41.202 40.800 -0.075 0.000 1.097 46 D HN 0.042 nan 8.370 nan 0.000 0.489 47 L N 3.184 124.183 121.223 -0.373 0.000 2.591 47 L HA 0.034 4.375 4.340 0.001 0.000 0.228 47 L C 1.908 178.660 176.870 -0.197 0.000 1.133 47 L CA -0.237 54.269 54.840 -0.557 0.000 0.880 47 L CB -0.077 41.093 42.059 -1.482 0.000 1.033 47 L HN 0.586 nan 8.230 nan 0.000 0.450 48 C N -0.232 119.023 119.300 -0.075 0.000 2.432 48 C HA -0.065 4.396 4.460 0.001 0.000 0.280 48 C C 1.493 176.508 174.990 0.043 0.000 1.353 48 C CA 0.197 59.242 59.018 0.046 0.000 1.766 48 C CB -0.972 26.775 27.740 0.012 0.000 1.924 48 C HN 0.464 nan 8.230 nan 0.000 0.509 49 N N 0.544 119.252 118.700 0.013 0.000 2.414 49 N HA 0.144 4.885 4.740 0.001 0.000 0.256 49 N C -1.843 173.704 175.510 0.062 0.000 1.029 49 N CA -1.301 51.767 53.050 0.030 0.000 0.948 49 N CB 1.551 40.047 38.487 0.015 0.000 1.102 49 N HN 0.072 nan 8.380 nan 0.000 0.496 50 P HA -0.098 nan 4.420 nan 0.000 0.216 50 P C 0.561 177.936 177.300 0.125 0.000 1.150 50 P CA 1.187 64.344 63.100 0.094 0.000 0.843 50 P CB 0.353 32.099 31.700 0.078 0.000 0.787 51 N N -0.678 118.101 118.700 0.132 0.000 2.550 51 N HA -0.008 4.732 4.740 0.001 0.000 0.186 51 N C 1.244 176.898 175.510 0.241 0.000 1.110 51 N CA 0.613 53.774 53.050 0.186 0.000 0.912 51 N CB -0.535 38.049 38.487 0.162 0.000 0.968 51 N HN 0.151 nan 8.380 nan 0.000 0.448 52 G N 0.229 109.127 108.800 0.164 0.000 2.614 52 G HA2 0.122 4.083 3.960 0.001 0.000 0.239 52 G HA3 0.122 4.083 3.960 0.001 0.000 0.239 52 G C 1.122 176.002 174.900 -0.034 0.000 1.240 52 G CA -0.475 44.693 45.100 0.113 0.000 0.842 52 G HN 0.076 nan 8.290 nan 0.000 0.584 53 V N 2.238 122.031 119.914 -0.202 0.000 2.667 53 V HA 0.013 4.134 4.120 0.001 0.000 0.252 53 V C 2.479 178.457 176.094 -0.193 0.000 1.065 53 V CA 2.681 64.624 62.300 -0.595 0.000 1.083 53 V CB -0.723 30.819 31.823 -0.468 0.000 0.692 53 V HN 0.843 nan 8.190 nan 0.000 0.468 54 G N 0.273 108.998 108.800 -0.125 0.000 2.453 54 G HA2 -0.157 3.804 3.960 0.001 0.000 0.215 54 G HA3 -0.157 3.804 3.960 0.001 0.000 0.215 54 G C -0.170 174.697 174.900 -0.055 0.000 1.201 54 G CA 1.097 46.136 45.100 -0.101 0.000 0.784 54 G HN 0.513 nan 8.290 nan 0.000 0.545 55 P HA -0.171 nan 4.420 nan 0.000 0.215 55 P C 1.363 178.691 177.300 0.046 0.000 1.157 55 P CA 1.301 64.424 63.100 0.039 0.000 0.874 55 P CB -0.132 31.616 31.700 0.079 0.000 0.790 56 W N 0.671 121.875 121.300 -0.160 0.000 2.335 56 W HA -0.222 4.438 4.660 0.000 0.000 0.311 56 W C 2.361 178.769 176.519 -0.185 0.000 1.213 56 W CA 2.459 59.698 57.345 -0.177 0.000 1.274 56 W CB -0.932 28.329 29.460 -0.332 0.000 1.148 56 W HN -0.131 nan 8.180 nan 0.000 0.498 57 A N 0.319 123.109 122.820 -0.051 0.000 1.873 57 A HA -0.168 4.152 4.320 0.001 0.000 0.215 57 A C 2.091 179.508 177.584 -0.279 0.000 1.186 57 A CA 1.785 53.661 52.037 -0.269 0.000 0.616 57 A CB -1.151 17.911 19.000 0.103 0.000 0.823 57 A HN 0.399 nan 8.150 nan 0.000 0.442 58 L N -1.200 119.970 121.223 -0.087 0.000 2.191 58 L HA -0.147 4.194 4.340 0.001 0.000 0.212 58 L C 2.774 179.561 176.870 -0.139 0.000 1.103 58 L CA 1.400 56.222 54.840 -0.030 0.000 0.769 58 L CB -0.397 41.703 42.059 0.068 0.000 0.908 58 L HN 0.448 nan 8.230 nan 0.000 0.438 59 R N -0.708 119.658 120.500 -0.224 0.000 2.090 59 R HA -0.134 4.207 4.340 0.001 0.000 0.228 59 R C 2.472 178.527 176.300 -0.408 0.000 1.110 59 R CA 1.463 57.416 56.100 -0.245 0.000 0.973 59 R CB -0.264 29.912 30.300 -0.207 0.000 0.869 59 R HN 0.366 nan 8.270 nan 0.000 0.440 60 C N 0.616 119.485 119.300 -0.718 0.000 2.413 60 C HA -0.094 4.367 4.460 0.001 0.000 0.276 60 C C 2.570 177.038 174.990 -0.869 0.000 1.236 60 C CA 0.661 59.048 59.018 -1.052 0.000 1.735 60 C CB -0.937 25.646 27.740 -1.928 0.000 2.031 60 C HN 0.490 nan 8.230 nan 0.000 0.474 61 L N 1.074 121.906 121.223 -0.651 0.000 1.989 61 L HA -0.185 4.155 4.340 0.001 0.000 0.211 61 L C 2.927 179.726 176.870 -0.118 0.000 1.071 61 L CA 1.784 56.438 54.840 -0.311 0.000 0.749 61 L CB -1.027 40.990 42.059 -0.070 0.000 0.890 61 L HN 0.355 nan 8.230 nan 0.000 0.431 62 A N -0.002 122.772 122.820 -0.076 0.000 1.869 62 A HA -0.313 4.007 4.320 0.001 0.000 0.218 62 A C 2.214 179.776 177.584 -0.037 0.000 1.203 62 A CA 2.202 54.243 52.037 0.007 0.000 0.638 62 A CB -0.787 18.202 19.000 -0.018 0.000 0.831 62 A HN 0.563 nan 8.150 nan 0.000 0.450 63 Q N -1.100 118.622 119.800 -0.130 0.000 2.170 63 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 63 Q C 2.155 178.047 176.000 -0.180 0.000 0.976 63 Q CA 1.768 57.497 55.803 -0.122 0.000 0.858 63 Q CB -0.529 28.133 28.738 -0.126 0.000 0.907 63 Q HN 0.704 nan 8.270 nan 0.000 0.433 64 T N 0.806 115.167 114.554 -0.323 0.000 2.701 64 T HA -0.101 4.249 4.350 0.001 0.000 0.263 64 T C 1.468 175.768 174.700 -0.668 0.000 1.040 64 T CA 1.147 62.895 62.100 -0.587 0.000 1.147 64 T CB -0.368 68.055 68.868 -0.741 0.000 0.865 64 T HN 0.218 nan 8.240 nan 0.000 0.426 65 F N 1.496 121.210 119.950 -0.395 0.000 2.234 65 F HA 0.054 4.582 4.527 0.001 0.000 0.299 65 F C 2.675 178.295 175.800 -0.300 0.000 1.087 65 F CA 0.483 58.209 58.000 -0.457 0.000 1.340 65 F CB -0.376 38.356 39.000 -0.448 0.000 1.031 65 F HN 0.120 nan 8.300 nan 0.000 0.500 66 A N -0.137 122.692 122.820 0.015 0.000 2.070 66 A HA -0.217 4.103 4.320 0.001 0.000 0.220 66 A C 2.148 179.739 177.584 0.011 0.000 1.159 66 A CA 1.939 54.002 52.037 0.043 0.000 0.656 66 A CB -1.337 17.678 19.000 0.024 0.000 0.800 66 A HN 0.407 nan 8.150 nan 0.000 0.453 67 T N -2.938 111.583 114.554 -0.054 0.000 3.160 67 T HA 0.300 4.650 4.350 0.001 0.000 0.257 67 T C 1.264 175.971 174.700 0.012 0.000 1.147 67 T CA 0.960 63.053 62.100 -0.011 0.000 1.064 67 T CB -0.889 67.979 68.868 0.000 0.000 0.949 67 T HN 1.664 nan 8.240 nan 0.000 0.526 68 G N 1.247 110.046 108.800 -0.002 0.000 2.395 68 G HA2 -0.244 3.716 3.960 0.001 0.000 0.292 68 G HA3 -0.244 3.716 3.960 0.001 0.000 0.292 68 G C 0.257 175.188 174.900 0.051 0.000 0.953 68 G CA 0.655 45.779 45.100 0.040 0.000 1.207 68 G HN 0.653 nan 8.290 nan 0.000 0.503 69 E N -1.822 118.391 120.200 0.022 0.000 2.603 69 E HA 0.142 4.492 4.350 0.001 0.000 0.224 69 E C 0.428 177.112 176.600 0.140 0.000 0.896 69 E CA -0.097 56.379 56.400 0.127 0.000 1.224 69 E CB 1.063 30.909 29.700 0.242 0.000 1.206 69 E HN 0.281 nan 8.360 nan 0.000 0.576 70 V N 2.819 122.725 119.914 -0.013 0.000 2.240 70 V HA 0.224 4.345 4.120 0.001 0.000 0.265 70 V C -0.229 176.023 176.094 0.264 0.000 1.073 70 V CA -0.315 62.078 62.300 0.155 0.000 0.857 70 V CB 0.449 32.169 31.823 -0.171 0.000 1.114 70 V HN 0.135 nan 8.190 nan 0.000 0.469 71 S N 2.329 118.168 115.700 0.232 0.000 2.671 71 S HA 1.041 5.511 4.470 0.001 0.000 0.299 71 S C -0.106 174.458 174.600 -0.061 0.000 1.116 71 S CA -0.278 57.845 58.200 -0.129 0.000 0.912 71 S CB 2.723 65.900 63.200 -0.038 0.000 1.130 71 S HN 1.179 nan 8.310 nan 0.000 0.501 72 G N -0.080 108.490 108.800 -0.384 0.000 2.324 72 G HA2 0.344 4.304 3.960 0.001 0.000 0.293 72 G HA3 0.344 4.304 3.960 0.001 0.000 0.293 72 G C -0.378 174.555 174.900 0.055 0.000 1.297 72 G CA -0.529 44.608 45.100 0.061 0.000 0.853 72 G HN 0.718 nan 8.290 nan 0.000 0.535 73 R N -1.075 119.550 120.500 0.209 0.000 2.087 73 R HA 0.264 4.605 4.340 0.001 0.000 0.216 73 R C 1.389 177.843 176.300 0.256 0.000 1.114 73 R CA 1.727 57.923 56.100 0.160 0.000 1.002 73 R CB -0.035 30.323 30.300 0.096 0.000 0.903 73 R HN 0.770 nan 8.270 nan 0.000 0.445 74 T N -1.565 113.152 114.554 0.271 0.000 2.942 74 T HA 0.598 4.949 4.350 0.001 0.000 0.289 74 T C -0.495 174.249 174.700 0.073 0.000 1.044 74 T CA -0.828 61.375 62.100 0.172 0.000 1.023 74 T CB 2.071 70.984 68.868 0.076 0.000 1.123 74 T HN 0.139 nan 8.240 nan 0.000 0.512 75 L N 0.764 121.938 121.223 -0.081 0.000 2.506 75 L HA 0.754 5.095 4.340 0.001 0.000 0.257 75 L C -2.071 174.706 176.870 -0.155 0.000 0.964 75 L CA -1.187 53.477 54.840 -0.293 0.000 0.836 75 L CB 1.837 43.515 42.059 -0.635 0.000 1.384 75 L HN 0.817 nan 8.230 nan 0.000 0.410 76 I N 2.478 122.959 120.570 -0.148 0.000 2.533 76 I HA 0.327 4.497 4.170 0.001 0.000 0.290 76 I C -1.484 174.571 176.117 -0.103 0.000 1.056 76 I CA -0.477 60.765 61.300 -0.096 0.000 1.057 76 I CB 2.054 40.016 38.000 -0.064 0.000 1.240 76 I HN 0.516 nan 8.210 nan 0.000 0.423 77 D N 7.300 127.642 120.400 -0.096 0.000 2.373 77 D HA 0.347 4.988 4.640 0.001 0.000 0.227 77 D C -0.525 175.722 176.300 -0.089 0.000 1.091 77 D CA -0.347 53.591 54.000 -0.104 0.000 0.840 77 D CB 0.888 41.613 40.800 -0.125 0.000 1.060 77 D HN 0.137 nan 8.370 nan 0.000 0.502 78 I N 3.086 123.607 120.570 -0.083 0.000 2.371 78 I HA 0.320 4.491 4.170 0.001 0.000 0.290 78 I C 1.537 177.607 176.117 -0.078 0.000 1.028 78 I CA -0.453 60.803 61.300 -0.074 0.000 1.345 78 I CB 0.323 38.282 38.000 -0.067 0.000 1.407 78 I HN 0.771 nan 8.210 nan 0.000 0.501 79 G N 4.625 113.376 108.800 -0.081 0.000 2.314 79 G HA2 -0.273 3.687 3.960 0.001 0.000 0.292 79 G HA3 -0.273 3.687 3.960 0.001 0.000 0.292 79 G C 0.967 175.816 174.900 -0.085 0.000 1.059 79 G CA 0.522 45.566 45.100 -0.094 0.000 0.982 79 G HN 0.652 nan 8.290 nan 0.000 0.505 80 S N -0.277 115.368 115.700 -0.092 0.000 2.374 80 S HA 0.169 4.640 4.470 0.001 0.000 0.227 80 S C 2.488 177.038 174.600 -0.085 0.000 1.037 80 S CA 1.695 59.831 58.200 -0.107 0.000 1.024 80 S CB -0.520 62.614 63.200 -0.109 0.000 0.861 80 S HN 2.491 nan 8.310 nan 0.000 0.456 81 G N 1.792 110.538 108.800 -0.090 0.000 2.569 81 G HA2 -0.243 3.717 3.960 0.001 0.000 0.259 81 G HA3 -0.243 3.717 3.960 0.001 0.000 0.259 81 G C -2.670 172.223 174.900 -0.012 0.000 1.263 81 G CA 0.000 45.048 45.100 -0.087 0.000 0.928 81 G HN 0.362 nan 8.290 nan 0.000 0.572 82 P HA 0.280 nan 4.420 nan 0.000 0.250 82 P C -0.027 177.328 177.300 0.092 0.000 1.808 82 P CA 0.832 64.003 63.100 0.118 0.000 1.117 82 P CB 0.054 31.874 31.700 0.201 0.000 1.602 83 T N -3.240 111.255 114.554 -0.100 0.000 2.907 83 T HA 0.469 4.819 4.350 0.001 0.000 0.292 83 T C 0.740 174.958 174.700 -0.804 0.000 1.043 83 T CA -0.606 61.211 62.100 -0.471 0.000 1.003 83 T CB 2.049 70.722 68.868 -0.324 0.000 1.084 83 T HN -0.138 nan 8.240 nan 0.000 0.483 84 V N -0.512 118.525 119.914 -1.461 0.000 3.562 84 V HA 0.186 4.306 4.120 0.001 0.000 0.270 84 V C 1.966 177.495 176.094 -0.942 0.000 1.418 84 V CA 0.540 62.160 62.300 -1.134 0.000 1.033 84 V CB -1.606 29.422 31.823 -1.325 0.000 0.820 84 V HN 0.938 nan 8.190 nan 0.000 0.441 85 Y N 3.428 123.135 120.300 -0.989 0.000 2.173 85 Y HA -0.310 4.240 4.550 0.001 0.000 0.282 85 Y C 2.454 178.247 175.900 -0.178 0.000 1.192 85 Y CA 2.283 60.144 58.100 -0.397 0.000 1.176 85 Y CB -1.098 37.267 38.460 -0.157 0.000 0.969 85 Y HN 0.469 nan 8.280 nan 0.000 0.519 86 Q N 0.980 120.064 119.800 -1.194 0.000 2.364 86 Q HA -0.118 4.222 4.340 0.001 0.000 0.209 86 Q C 1.570 177.397 176.000 -0.288 0.000 0.977 86 Q CA 1.817 57.204 55.803 -0.694 0.000 0.885 86 Q CB -0.493 27.798 28.738 -0.746 0.000 0.941 86 Q HN 0.734 nan 8.270 nan 0.000 0.464 87 L N -0.095 120.952 121.223 -0.293 0.000 2.638 87 L HA 0.149 4.490 4.340 0.001 0.000 0.232 87 L C 2.196 179.007 176.870 -0.097 0.000 1.099 87 L CA -0.148 54.595 54.840 -0.162 0.000 0.883 87 L CB -0.063 41.888 42.059 -0.179 0.000 1.136 87 L HN 0.076 nan 8.230 nan 0.000 0.492 88 L N -0.281 120.897 121.223 -0.075 0.000 1.997 88 L HA -0.278 4.062 4.340 0.001 0.000 0.216 88 L C 2.547 179.423 176.870 0.009 0.000 1.074 88 L CA 1.583 56.425 54.840 0.005 0.000 0.763 88 L CB -0.573 41.530 42.059 0.073 0.000 0.890 88 L HN 0.223 nan 8.230 nan 0.000 0.434 89 S N -0.914 114.799 115.700 0.021 0.000 2.414 89 S HA 0.019 4.490 4.470 0.001 0.000 0.227 89 S C 2.085 176.527 174.600 -0.263 0.000 1.022 89 S CA 0.799 59.002 58.200 0.006 0.000 0.958 89 S CB 0.000 63.297 63.200 0.162 0.000 0.797 89 S HN 0.466 nan 8.310 nan 0.000 0.493 90 A N 1.425 123.989 122.820 -0.427 0.000 1.845 90 A HA -0.187 4.133 4.320 0.001 0.000 0.215 90 A C 2.518 179.939 177.584 -0.272 0.000 1.195 90 A CA 1.718 53.243 52.037 -0.853 0.000 0.616 90 A CB -1.712 17.101 19.000 -0.311 0.000 0.832 90 A HN 0.824 nan 8.150 nan 0.000 0.443 91 C N 0.423 119.655 119.300 -0.113 0.000 2.403 91 C HA -0.179 4.281 4.460 0.001 0.000 0.282 91 C C 2.501 177.461 174.990 -0.050 0.000 1.200 91 C CA 1.461 60.461 59.018 -0.029 0.000 1.846 91 C CB -2.116 25.619 27.740 -0.008 0.000 2.115 91 C HN 0.871 nan 8.230 nan 0.000 0.497 92 S N -1.363 114.259 115.700 -0.130 0.000 2.763 92 S HA 0.209 4.679 4.470 0.001 0.000 0.237 92 S C 0.906 175.198 174.600 -0.514 0.000 0.966 92 S CA 0.074 58.117 58.200 -0.262 0.000 1.017 92 S CB -0.946 62.080 63.200 -0.290 0.000 0.780 92 S HN 0.883 nan 8.310 nan 0.000 0.476 93 H N -0.589 118.341 119.070 -0.233 0.000 3.771 93 H HA 0.324 4.880 4.556 0.001 0.000 0.260 93 H C -1.156 173.720 175.328 -0.753 0.000 1.158 93 H CA -0.091 55.689 56.048 -0.446 0.000 1.170 93 H CB 0.593 30.041 29.762 -0.524 0.000 1.539 93 H HN 0.453 nan 8.280 nan 0.000 0.634 94 F N 1.948 121.900 119.950 0.004 0.000 2.579 94 F HA 0.172 4.700 4.527 0.000 0.000 0.325 94 F C 1.203 176.995 175.800 -0.014 0.000 1.162 94 F CA -0.811 57.194 58.000 0.010 0.000 0.946 94 F CB 1.575 40.586 39.000 0.019 0.000 1.211 94 F HN -0.002 nan 8.300 nan 0.000 0.447 95 E N -0.235 120.026 120.200 0.102 0.000 2.204 95 E HA -0.142 4.209 4.350 0.001 0.000 0.194 95 E C -0.293 176.349 176.600 0.070 0.000 0.989 95 E CA 0.945 57.379 56.400 0.057 0.000 0.824 95 E CB 0.166 29.879 29.700 0.022 0.000 0.756 95 E HN 0.508 nan 8.360 nan 0.000 0.477 96 D N 0.610 121.070 120.400 0.100 0.000 2.460 96 D HA 0.298 4.938 4.640 0.001 0.000 0.232 96 D C -1.198 175.141 176.300 0.064 0.000 1.079 96 D CA -0.407 53.633 54.000 0.068 0.000 0.864 96 D CB 0.700 41.534 40.800 0.057 0.000 1.048 96 D HN 0.063 nan 8.370 nan 0.000 0.523 97 I N 2.987 123.581 120.570 0.040 0.000 2.336 97 I HA 0.302 4.472 4.170 0.001 0.000 0.292 97 I C -0.094 176.020 176.117 -0.006 0.000 0.991 97 I CA -0.503 60.804 61.300 0.011 0.000 1.227 97 I CB 1.949 39.956 38.000 0.013 0.000 1.366 97 I HN 0.235 nan 8.210 nan 0.000 0.466 98 T N 7.095 121.633 114.554 -0.027 0.000 2.791 98 T HA 0.545 4.895 4.350 0.001 0.000 0.288 98 T C -0.206 174.469 174.700 -0.043 0.000 0.999 98 T CA -0.575 61.509 62.100 -0.028 0.000 0.952 98 T CB 1.056 69.907 68.868 -0.027 0.000 0.938 98 T HN 0.384 nan 8.240 nan 0.000 0.444 99 M N 3.188 122.766 119.600 -0.036 0.000 2.363 99 M HA 0.553 5.033 4.480 0.001 0.000 0.343 99 M C 0.418 176.692 176.300 -0.044 0.000 1.165 99 M CA -0.624 54.646 55.300 -0.050 0.000 1.046 99 M CB 1.886 34.458 32.600 -0.046 0.000 1.648 99 M HN 0.784 nan 8.290 nan 0.000 0.452 100 T N -1.224 113.297 114.554 -0.054 0.000 2.865 100 T HA 0.845 5.196 4.350 0.001 0.000 0.294 100 T C -1.495 173.172 174.700 -0.055 0.000 1.119 100 T CA -0.759 61.313 62.100 -0.047 0.000 1.007 100 T CB 2.541 71.384 68.868 -0.041 0.000 1.225 100 T HN 0.730 nan 8.240 nan 0.000 0.515 101 D N -1.387 118.987 120.400 -0.044 0.000 2.842 101 D HA 0.274 4.914 4.640 0.001 0.000 0.248 101 D C -0.340 175.955 176.300 -0.009 0.000 1.140 101 D CA -0.618 53.352 54.000 -0.049 0.000 0.728 101 D CB 0.837 41.587 40.800 -0.083 0.000 1.595 101 D HN 0.354 nan 8.370 nan 0.000 0.450 102 F N 2.001 121.829 119.950 -0.203 0.000 2.000 102 F HA 0.229 4.756 4.527 0.001 0.000 0.295 102 F C 0.722 176.435 175.800 -0.144 0.000 1.159 102 F CA 1.104 58.994 58.000 -0.183 0.000 1.171 102 F CB -0.103 38.737 39.000 -0.268 0.000 0.971 102 F HN 0.368 nan 8.300 nan 0.000 0.479 103 L N 1.939 123.153 121.223 -0.014 0.000 2.584 103 L HA -0.051 4.289 4.340 0.001 0.000 0.272 103 L C 1.658 178.484 176.870 -0.074 0.000 1.195 103 L CA 0.345 55.145 54.840 -0.067 0.000 0.920 103 L CB 0.252 42.269 42.059 -0.071 0.000 1.173 103 L HN 0.374 nan 8.230 nan 0.000 0.489 104 E N 3.449 123.605 120.200 -0.073 0.000 2.153 104 E HA -0.175 4.175 4.350 0.001 0.000 0.194 104 E C 1.685 178.285 176.600 0.001 0.000 0.988 104 E CA 1.555 57.928 56.400 -0.045 0.000 0.811 104 E CB 0.092 29.767 29.700 -0.042 0.000 0.746 104 E HN 0.634 nan 8.360 nan 0.000 0.466 105 V N -0.280 119.649 119.914 0.026 0.000 2.380 105 V HA -0.342 3.778 4.120 0.001 0.000 0.251 105 V C 1.803 177.945 176.094 0.080 0.000 1.063 105 V CA 2.380 64.723 62.300 0.072 0.000 1.055 105 V CB -1.132 30.763 31.823 0.120 0.000 0.657 105 V HN 0.278 nan 8.190 nan 0.000 0.455 106 N N 0.145 118.869 118.700 0.040 0.000 2.173 106 N HA -0.027 4.713 4.740 0.001 0.000 0.184 106 N C 2.075 177.608 175.510 0.037 0.000 1.025 106 N CA 0.975 54.048 53.050 0.038 0.000 0.852 106 N CB -0.190 38.265 38.487 -0.054 0.000 0.998 106 N HN 0.437 nan 8.380 nan 0.000 0.427 107 R N 1.072 121.578 120.500 0.009 0.000 2.139 107 R HA -0.164 4.177 4.340 0.001 0.000 0.243 107 R C 2.028 178.355 176.300 0.045 0.000 1.145 107 R CA 1.207 57.316 56.100 0.014 0.000 0.976 107 R CB -0.182 30.112 30.300 -0.009 0.000 0.866 107 R HN 0.431 nan 8.270 nan 0.000 0.449 108 Q N 0.290 120.122 119.800 0.054 0.000 1.941 108 Q HA -0.204 4.136 4.340 0.001 0.000 0.201 108 Q C 2.025 178.090 176.000 0.109 0.000 0.982 108 Q CA 1.461 57.308 55.803 0.073 0.000 0.839 108 Q CB -0.070 28.710 28.738 0.071 0.000 0.904 108 Q HN 0.121 nan 8.270 nan 0.000 0.427 109 E N 0.704 120.982 120.200 0.130 0.000 2.147 109 E HA -0.219 4.131 4.350 0.001 0.000 0.199 109 E C 1.772 178.502 176.600 0.217 0.000 1.005 109 E CA 1.180 57.687 56.400 0.178 0.000 0.810 109 E CB -0.321 29.491 29.700 0.187 0.000 0.736 109 E HN 0.276 nan 8.360 nan 0.000 0.460 110 L N -0.684 120.641 121.223 0.171 0.000 1.970 110 L HA -0.181 4.160 4.340 0.001 0.000 0.212 110 L C 2.484 179.491 176.870 0.230 0.000 1.071 110 L CA 1.565 56.517 54.840 0.187 0.000 0.751 110 L CB -1.133 40.985 42.059 0.098 0.000 0.889 110 L HN 0.399 nan 8.230 nan 0.000 0.432 111 G N -0.616 108.275 108.800 0.151 0.000 2.513 111 G HA2 -0.337 3.624 3.960 0.001 0.000 0.219 111 G HA3 -0.337 3.624 3.960 0.001 0.000 0.219 111 G C 1.688 176.674 174.900 0.143 0.000 1.160 111 G CA 0.953 46.127 45.100 0.123 0.000 0.767 111 G HN 0.273 nan 8.290 nan 0.000 0.571 112 R N -1.161 119.438 120.500 0.166 0.000 2.119 112 R HA -0.198 4.143 4.340 0.001 0.000 0.246 112 R C 2.277 178.703 176.300 0.210 0.000 1.146 112 R CA 1.847 58.049 56.100 0.170 0.000 0.962 112 R CB -0.387 30.028 30.300 0.192 0.000 0.863 112 R HN 0.620 nan 8.270 nan 0.000 0.442 113 W N 0.228 121.617 121.300 0.149 0.000 2.658 113 W HA 0.052 4.712 4.660 0.001 0.000 0.263 113 W C 1.322 177.918 176.519 0.129 0.000 1.274 113 W CA 0.413 57.868 57.345 0.183 0.000 1.343 113 W CB 0.038 29.679 29.460 0.302 0.000 1.106 113 W HN -0.024 nan 8.180 nan 0.000 0.615 114 L N 0.620 121.923 121.223 0.134 0.000 2.217 114 L HA -0.125 4.216 4.340 0.001 0.000 0.211 114 L C 1.613 178.388 176.870 -0.159 0.000 1.107 114 L CA 0.914 55.727 54.840 -0.044 0.000 0.783 114 L CB -0.290 41.831 42.059 0.104 0.000 0.919 114 L HN -0.037 nan 8.230 nan 0.000 0.442 115 Q N -0.252 119.490 119.800 -0.098 0.000 2.175 115 Q HA 0.103 4.443 4.340 0.001 0.000 0.225 115 Q C -0.220 175.717 176.000 -0.104 0.000 0.837 115 Q CA -0.073 55.678 55.803 -0.087 0.000 1.032 115 Q CB 0.468 29.190 28.738 -0.026 0.000 1.137 115 Q HN 0.393 nan 8.270 nan 0.000 0.483 116 E N 0.841 120.928 120.200 -0.187 0.000 2.365 116 E HA -0.247 4.103 4.350 0.001 0.000 0.237 116 E C -0.505 176.070 176.600 -0.042 0.000 1.238 116 E CA 0.611 56.924 56.400 -0.145 0.000 0.718 116 E CB -1.090 28.523 29.700 -0.145 0.000 1.218 116 E HN 0.494 nan 8.360 nan 0.000 0.387 117 E N 0.278 120.476 120.200 -0.003 0.000 2.397 117 E HA 0.157 4.508 4.350 0.001 0.000 0.254 117 E C -2.153 174.476 176.600 0.048 0.000 1.231 117 E CA -1.751 54.665 56.400 0.027 0.000 0.954 117 E CB 0.301 30.028 29.700 0.045 0.000 1.024 117 E HN -0.029 nan 8.360 nan 0.000 0.481 118 P HA 0.045 nan 4.420 nan 0.000 0.267 118 P C -0.158 177.185 177.300 0.073 0.000 1.205 118 P CA 0.649 63.779 63.100 0.051 0.000 0.765 118 P CB 0.413 32.139 31.700 0.042 0.000 0.828 119 G N 2.113 110.957 108.800 0.074 0.000 2.273 119 G HA2 -0.082 3.878 3.960 0.001 0.000 0.280 119 G HA3 -0.082 3.878 3.960 0.001 0.000 0.280 119 G C 0.448 175.431 174.900 0.139 0.000 1.047 119 G CA -0.054 45.101 45.100 0.091 0.000 0.869 119 G HN 0.808 nan 8.290 nan 0.000 0.502 120 A N -0.651 122.269 122.820 0.167 0.000 2.296 120 A HA 0.744 5.065 4.320 0.001 0.000 0.264 120 A C 0.215 177.970 177.584 0.285 0.000 1.097 120 A CA -0.282 51.922 52.037 0.278 0.000 0.811 120 A CB 0.560 19.760 19.000 0.333 0.000 1.072 120 A HN 1.335 nan 8.150 nan 0.000 0.495 121 F N 0.983 121.046 119.950 0.187 0.000 2.389 121 F HA 0.316 4.843 4.527 0.000 0.000 0.337 121 F C 0.578 176.308 175.800 -0.117 0.000 1.112 121 F CA -0.554 57.405 58.000 -0.069 0.000 1.192 121 F CB 0.657 39.505 39.000 -0.253 0.000 1.185 121 F HN 0.561 nan 8.300 nan 0.000 0.552 122 N N 5.126 123.190 118.700 -1.061 0.000 2.415 122 N HA 0.035 4.775 4.740 0.001 0.000 0.246 122 N C -0.546 174.525 175.510 -0.732 0.000 1.078 122 N CA -0.194 52.484 53.050 -0.620 0.000 0.942 122 N CB 0.032 38.230 38.487 -0.482 0.000 1.140 122 N HN 0.716 nan 8.380 nan 0.000 0.501 123 W N 1.725 122.990 121.300 -0.057 0.000 3.278 123 W HA 0.089 4.749 4.660 0.000 0.000 0.308 123 W C 2.153 178.733 176.519 0.101 0.000 1.253 123 W CA -0.212 57.116 57.345 -0.028 0.000 1.759 123 W CB 0.054 29.345 29.460 -0.283 0.000 1.093 123 W HN 0.598 nan 8.180 nan 0.000 0.648 124 S N 0.625 116.431 115.700 0.176 0.000 2.372 124 S HA -0.310 4.160 4.470 0.001 0.000 0.227 124 S C 1.867 176.357 174.600 -0.184 0.000 1.044 124 S CA 1.446 59.570 58.200 -0.127 0.000 1.050 124 S CB -0.521 62.350 63.200 -0.548 0.000 0.901 124 S HN 0.105 nan 8.310 nan 0.000 0.447 125 M N 0.134 119.686 119.600 -0.081 0.000 2.202 125 M HA -0.035 4.445 4.480 0.001 0.000 0.262 125 M C 2.017 178.328 176.300 0.019 0.000 1.063 125 M CA 1.405 56.661 55.300 -0.074 0.000 1.097 125 M CB -1.545 30.994 32.600 -0.100 0.000 1.382 125 M HN 0.387 nan 8.290 nan 0.000 0.413 126 Y N 0.575 120.931 120.300 0.092 0.000 2.243 126 Y HA -0.068 4.483 4.550 0.001 0.000 0.293 126 Y C 2.795 178.810 175.900 0.193 0.000 1.124 126 Y CA 1.350 59.562 58.100 0.187 0.000 1.159 126 Y CB -0.921 37.761 38.460 0.369 0.000 1.008 126 Y HN 0.237 nan 8.280 nan 0.000 0.527 127 S N 0.319 116.230 115.700 0.353 0.000 2.359 127 S HA -0.307 4.164 4.470 0.001 0.000 0.223 127 S C 1.870 176.635 174.600 0.276 0.000 1.039 127 S CA 1.893 60.291 58.200 0.328 0.000 1.042 127 S CB -0.627 62.846 63.200 0.456 0.000 0.915 127 S HN 0.572 nan 8.310 nan 0.000 0.439 128 Q N 0.370 120.267 119.800 0.162 0.000 2.124 128 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 128 Q C 1.799 177.866 176.000 0.113 0.000 0.977 128 Q CA 1.207 57.085 55.803 0.124 0.000 0.850 128 Q CB -0.417 28.274 28.738 -0.079 0.000 0.901 128 Q HN 0.665 nan 8.270 nan 0.000 0.429 129 H N -0.258 118.821 119.070 0.015 0.000 2.546 129 H HA 0.124 4.681 4.556 0.000 0.000 0.277 129 H C 1.787 177.136 175.328 0.035 0.000 1.004 129 H CA 0.708 56.754 56.048 -0.003 0.000 1.231 129 H CB 0.412 30.132 29.762 -0.070 0.000 1.382 129 H HN 0.348 nan 8.280 nan 0.000 0.580 130 A N -0.043 122.882 122.820 0.176 0.000 1.903 130 A HA -0.084 4.237 4.320 0.001 0.000 0.213 130 A C 2.597 180.241 177.584 0.100 0.000 1.185 130 A CA 0.658 52.777 52.037 0.137 0.000 0.628 130 A CB -0.720 18.375 19.000 0.159 0.000 0.830 130 A HN 0.415 nan 8.150 nan 0.000 0.446 131 C N -1.069 118.302 119.300 0.118 0.000 2.446 131 C HA -0.024 4.436 4.460 0.001 0.000 0.277 131 C C 2.487 177.507 174.990 0.049 0.000 1.275 131 C CA 0.972 60.048 59.018 0.097 0.000 1.727 131 C CB -1.329 26.500 27.740 0.149 0.000 2.010 131 C HN 0.597 nan 8.230 nan 0.000 0.486 132 L N 1.095 122.328 121.223 0.016 0.000 1.970 132 L HA -0.119 4.222 4.340 0.001 0.000 0.212 132 L C 2.269 179.119 176.870 -0.032 0.000 1.071 132 L CA 1.909 56.722 54.840 -0.045 0.000 0.751 132 L CB -0.806 41.149 42.059 -0.174 0.000 0.889 132 L HN 0.323 nan 8.230 nan 0.000 0.432 133 I N -1.016 119.540 120.570 -0.022 0.000 2.286 133 I HA -0.291 3.880 4.170 0.001 0.000 0.248 133 I C 2.262 178.383 176.117 0.007 0.000 1.115 133 I CA 1.257 62.552 61.300 -0.008 0.000 1.392 133 I CB -0.360 37.643 38.000 0.005 0.000 1.065 133 I HN 0.357 nan 8.210 nan 0.000 0.418 134 E N 0.698 120.912 120.200 0.024 0.000 2.268 134 E HA -0.081 4.270 4.350 0.001 0.000 0.195 134 E C 1.445 178.059 176.600 0.022 0.000 0.995 134 E CA 0.620 57.039 56.400 0.032 0.000 0.836 134 E CB -0.112 29.616 29.700 0.046 0.000 0.763 134 E HN 0.589 nan 8.360 nan 0.000 0.491 135 G N 1.633 110.442 108.800 0.016 0.000 2.321 135 G HA2 -0.353 3.607 3.960 0.001 0.000 0.287 135 G HA3 -0.353 3.607 3.960 0.001 0.000 0.287 135 G C 0.488 175.396 174.900 0.013 0.000 1.018 135 G CA 0.920 46.027 45.100 0.011 0.000 0.855 135 G HN 0.264 nan 8.290 nan 0.000 0.507 136 K N -0.360 120.049 120.400 0.015 0.000 2.397 136 K HA 0.401 4.721 4.320 0.001 0.000 0.202 136 K C 1.838 178.442 176.600 0.008 0.000 1.022 136 K CA 0.207 56.499 56.287 0.009 0.000 1.141 136 K CB 0.372 32.874 32.500 0.004 0.000 0.857 136 K HN 1.133 nan 8.250 nan 0.000 0.514 137 G N 2.420 111.228 108.800 0.014 0.000 2.187 137 G HA2 -0.346 3.614 3.960 0.001 0.000 0.261 137 G HA3 -0.346 3.614 3.960 0.001 0.000 0.261 137 G C -0.127 174.784 174.900 0.018 0.000 1.000 137 G CA 0.448 45.557 45.100 0.016 0.000 0.718 137 G HN 0.506 nan 8.290 nan 0.000 0.519 138 E N 0.141 120.355 120.200 0.023 0.000 2.392 138 E HA 0.370 4.720 4.350 0.001 0.000 0.264 138 E C 1.388 178.013 176.600 0.042 0.000 1.024 138 E CA -0.228 56.184 56.400 0.021 0.000 0.903 138 E CB 0.302 30.017 29.700 0.025 0.000 0.963 138 E HN 0.694 nan 8.360 nan 0.000 0.432 139 C N 5.401 124.704 119.300 0.005 0.000 2.459 139 C HA 0.343 4.803 4.460 0.001 0.000 0.374 139 C C 1.763 176.757 174.990 0.007 0.000 1.241 139 C CA -0.747 58.262 59.018 -0.015 0.000 2.352 139 C CB -0.257 27.409 27.740 -0.123 0.000 2.490 139 C HN 1.059 nan 8.230 nan 0.000 0.583 140 W N 1.506 122.839 121.300 0.056 0.000 2.425 140 W HA -0.007 4.654 4.660 0.001 0.000 0.277 140 W C 1.387 177.965 176.519 0.098 0.000 1.231 140 W CA 1.086 58.483 57.345 0.086 0.000 1.248 140 W CB -1.133 28.393 29.460 0.110 0.000 1.117 140 W HN 0.765 nan 8.180 nan 0.000 0.568 141 Q N 1.311 120.619 119.800 -0.819 0.000 2.170 141 Q HA -0.156 4.184 4.340 0.001 0.000 0.203 141 Q C 1.600 177.472 176.000 -0.214 0.000 0.976 141 Q CA 2.179 57.586 55.803 -0.660 0.000 0.858 141 Q CB -0.588 27.663 28.738 -0.813 0.000 0.907 141 Q HN 0.127 nan 8.270 nan 0.000 0.433 142 D N -0.126 120.171 120.400 -0.172 0.000 2.219 142 D HA -0.099 4.541 4.640 0.001 0.000 0.205 142 D C 1.471 177.771 176.300 -0.000 0.000 0.970 142 D CA 0.870 54.824 54.000 -0.077 0.000 0.851 142 D CB 0.071 40.828 40.800 -0.072 0.000 0.943 142 D HN 0.170 nan 8.370 nan 0.000 0.488 143 K N 0.522 120.963 120.400 0.068 0.000 2.098 143 K HA 0.002 4.322 4.320 0.001 0.000 0.203 143 K C 1.654 178.358 176.600 0.172 0.000 1.051 143 K CA 0.601 56.960 56.287 0.119 0.000 0.957 143 K CB 0.255 32.860 32.500 0.176 0.000 0.738 143 K HN 0.005 nan 8.250 nan 0.000 0.447 144 E N 0.140 120.491 120.200 0.252 0.000 2.333 144 E HA -0.178 4.172 4.350 0.001 0.000 0.198 144 E C 2.001 178.683 176.600 0.136 0.000 1.007 144 E CA 0.601 57.203 56.400 0.337 0.000 0.845 144 E CB 0.117 30.082 29.700 0.441 0.000 0.766 144 E HN 0.212 nan 8.360 nan 0.000 0.507 145 R N 0.798 121.330 120.500 0.053 0.000 2.055 145 R HA -0.100 4.240 4.340 0.001 0.000 0.226 145 R C 2.406 178.710 176.300 0.008 0.000 1.135 145 R CA 1.148 57.242 56.100 -0.010 0.000 0.959 145 R CB -0.077 30.200 30.300 -0.039 0.000 0.854 145 R HN 0.106 nan 8.270 nan 0.000 0.431 146 Q N 0.534 120.346 119.800 0.019 0.000 2.135 146 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 146 Q C 2.042 178.063 176.000 0.035 0.000 0.981 146 Q CA 1.523 57.333 55.803 0.011 0.000 0.856 146 Q CB -0.025 28.711 28.738 -0.003 0.000 0.902 146 Q HN 0.213 nan 8.270 nan 0.000 0.425 147 L N 0.665 121.939 121.223 0.084 0.000 1.973 147 L HA -0.147 4.194 4.340 0.001 0.000 0.208 147 L C 2.265 179.201 176.870 0.110 0.000 1.073 147 L CA 1.752 56.663 54.840 0.118 0.000 0.746 147 L CB -0.548 41.646 42.059 0.226 0.000 0.891 147 L HN 0.092 nan 8.230 nan 0.000 0.433 148 R N -0.247 120.316 120.500 0.105 0.000 2.119 148 R HA -0.241 4.099 4.340 0.001 0.000 0.246 148 R C 2.156 178.460 176.300 0.005 0.000 1.146 148 R CA 1.586 57.696 56.100 0.017 0.000 0.962 148 R CB -0.940 29.280 30.300 -0.134 0.000 0.863 148 R HN 0.604 nan 8.270 nan 0.000 0.442 149 A N 1.078 123.898 122.820 -0.000 0.000 1.877 149 A HA -0.171 4.149 4.320 0.001 0.000 0.216 149 A C 2.128 179.717 177.584 0.007 0.000 1.186 149 A CA 1.399 53.432 52.037 -0.006 0.000 0.620 149 A CB -0.322 18.671 19.000 -0.012 0.000 0.822 149 A HN 0.166 nan 8.150 nan 0.000 0.443 150 R N -0.918 119.593 120.500 0.018 0.000 2.235 150 R HA 0.089 4.429 4.340 0.001 0.000 0.213 150 R C -0.041 176.276 176.300 0.030 0.000 1.059 150 R CA 0.259 56.373 56.100 0.025 0.000 0.997 150 R CB -0.169 30.149 30.300 0.030 0.000 0.884 150 R HN 0.291 nan 8.270 nan 0.000 0.462 151 V N 2.362 122.296 119.914 0.034 0.000 2.372 151 V HA 0.035 4.155 4.120 0.001 0.000 0.261 151 V C 0.653 176.761 176.094 0.022 0.000 1.055 151 V CA 0.092 62.411 62.300 0.032 0.000 0.930 151 V CB 1.218 33.073 31.823 0.054 0.000 1.031 151 V HN 0.165 nan 8.190 nan 0.000 0.479 152 K N 4.699 125.109 120.400 0.016 0.000 2.166 152 K HA 0.141 4.462 4.320 0.001 0.000 0.201 152 K C 0.785 177.390 176.600 0.008 0.000 1.052 152 K CA 0.751 57.044 56.287 0.010 0.000 0.969 152 K CB 0.221 32.727 32.500 0.010 0.000 0.761 152 K HN 0.751 nan 8.250 nan 0.000 0.459 153 R N -0.710 119.794 120.500 0.006 0.000 2.707 153 R HA 0.489 4.829 4.340 0.001 0.000 0.272 153 R C -1.241 175.058 176.300 -0.000 0.000 1.011 153 R CA -0.719 55.383 56.100 0.002 0.000 0.893 153 R CB 1.458 31.756 30.300 -0.002 0.000 1.233 153 R HN -0.254 nan 8.270 nan 0.000 0.464 154 V N 3.860 123.774 119.914 -0.000 0.000 2.266 154 V HA 0.314 4.435 4.120 0.001 0.000 0.271 154 V C -0.037 176.048 176.094 -0.014 0.000 1.032 154 V CA -0.645 61.653 62.300 -0.005 0.000 0.806 154 V CB 0.738 32.566 31.823 0.009 0.000 1.052 154 V HN 0.527 nan 8.190 nan 0.000 0.449 155 L N 6.257 127.467 121.223 -0.021 0.000 2.379 155 L HA 0.604 4.945 4.340 0.001 0.000 0.269 155 L C -2.110 174.738 176.870 -0.036 0.000 1.084 155 L CA -1.899 52.924 54.840 -0.027 0.000 0.802 155 L CB 1.682 43.727 42.059 -0.024 0.000 1.175 155 L HN 0.306 nan 8.230 nan 0.000 0.448 156 P HA 0.377 nan 4.420 nan 0.000 0.277 156 P C -0.936 176.342 177.300 -0.036 0.000 1.240 156 P CA -0.218 62.842 63.100 -0.067 0.000 0.798 156 P CB 2.414 34.052 31.700 -0.104 0.000 0.979 157 I N 0.385 120.956 120.570 0.002 0.000 2.908 157 I HA 0.366 4.536 4.170 0.001 0.000 0.300 157 I C -2.036 174.196 176.117 0.191 0.000 1.385 157 I CA -0.659 60.671 61.300 0.050 0.000 1.004 157 I CB 2.747 40.755 38.000 0.013 0.000 1.309 157 I HN 0.213 nan 8.210 nan 0.000 0.449 158 D N 5.355 125.847 120.400 0.154 0.000 2.476 158 D HA 0.216 4.856 4.640 0.001 0.000 0.251 158 D C 0.679 176.986 176.300 0.013 0.000 1.291 158 D CA -0.354 53.754 54.000 0.180 0.000 0.939 158 D CB 2.086 43.092 40.800 0.343 0.000 1.221 158 D HN 0.398 nan 8.370 nan 0.000 0.567 159 V N 2.384 122.207 119.914 -0.152 0.000 2.867 159 V HA -0.121 3.999 4.120 0.001 0.000 0.260 159 V C 1.524 177.616 176.094 -0.004 0.000 1.099 159 V CA 1.123 63.337 62.300 -0.144 0.000 1.122 159 V CB -0.787 30.873 31.823 -0.272 0.000 0.708 159 V HN 0.530 nan 8.190 nan 0.000 0.490 160 H N -0.240 118.910 119.070 0.134 0.000 2.548 160 H HA 0.236 4.792 4.556 0.001 0.000 0.268 160 H C 0.818 176.307 175.328 0.269 0.000 0.975 160 H CA 0.368 56.549 56.048 0.223 0.000 1.195 160 H CB 0.060 29.874 29.762 0.087 0.000 1.397 160 H HN 0.517 nan 8.280 nan 0.000 0.572 161 Q N 0.870 120.793 119.800 0.204 0.000 2.293 161 Q HA 0.104 4.444 4.340 0.001 0.000 0.251 161 Q C -1.610 174.210 176.000 -0.300 0.000 0.930 161 Q CA -1.983 53.819 55.803 -0.000 0.000 0.893 161 Q CB 0.883 29.637 28.738 0.026 0.000 1.215 161 Q HN 0.119 nan 8.270 nan 0.000 0.425 162 P HA -0.121 nan 4.420 nan 0.000 0.222 162 P C -0.426 176.715 177.300 -0.265 0.000 1.147 162 P CA 1.323 64.105 63.100 -0.530 0.000 0.790 162 P CB 0.434 31.965 31.700 -0.282 0.000 0.780 163 Q N -1.764 117.946 119.800 -0.150 0.000 3.090 163 Q HA 0.200 4.540 4.340 0.001 0.000 0.241 163 Q C -2.113 173.863 176.000 -0.041 0.000 0.958 163 Q CA -1.796 53.963 55.803 -0.073 0.000 0.715 163 Q CB 1.243 29.948 28.738 -0.054 0.000 1.298 163 Q HN -0.002 nan 8.270 nan 0.000 0.468 164 P HA -0.316 nan 4.420 nan 0.000 0.222 164 P C 0.824 178.129 177.300 0.009 0.000 1.159 164 P CA 1.626 64.729 63.100 0.006 0.000 0.920 164 P CB 0.339 32.043 31.700 0.007 0.000 0.793 165 L N -3.194 118.026 121.223 -0.004 0.000 1.993 165 L HA 0.090 4.430 4.340 0.001 0.000 0.206 165 L C 1.767 178.632 176.870 -0.009 0.000 1.074 165 L CA 1.724 56.559 54.840 -0.008 0.000 0.746 165 L CB -1.027 41.024 42.059 -0.013 0.000 0.896 165 L HN 0.219 nan 8.230 nan 0.000 0.435 166 G N -2.757 106.035 108.800 -0.013 0.000 2.600 166 G HA2 0.321 4.281 3.960 0.001 0.000 0.103 166 G HA3 0.321 4.281 3.960 0.001 0.000 0.103 166 G C -0.118 174.773 174.900 -0.016 0.000 1.090 166 G CA 0.141 45.233 45.100 -0.014 0.000 1.090 166 G HN 0.165 nan 8.290 nan 0.000 0.500 167 A N -0.745 122.066 122.820 -0.015 0.000 1.997 167 A HA 0.641 4.961 4.320 0.001 0.000 0.214 167 A C 1.666 179.242 177.584 -0.013 0.000 1.458 167 A CA 1.651 53.680 52.037 -0.014 0.000 0.692 167 A CB -0.369 18.623 19.000 -0.012 0.000 1.145 167 A HN 1.961 nan 8.150 nan 0.000 0.515 168 G N 1.584 110.377 108.800 -0.012 0.000 4.232 168 G HA2 0.441 4.401 3.960 0.001 0.000 0.304 168 G HA3 0.441 4.401 3.960 0.001 0.000 0.304 168 G C 0.120 175.014 174.900 -0.010 0.000 1.295 168 G CA 0.504 45.598 45.100 -0.010 0.000 1.398 168 G HN 0.658 nan 8.290 nan 0.000 0.571 169 S N 1.350 117.043 115.700 -0.011 0.000 2.564 169 S HA 0.290 4.760 4.470 0.001 0.000 0.278 169 S C -1.293 173.301 174.600 -0.009 0.000 1.333 169 S CA -0.902 57.291 58.200 -0.012 0.000 1.048 169 S CB 1.909 65.102 63.200 -0.013 0.000 0.900 169 S HN 0.099 nan 8.310 nan 0.000 0.505 170 P HA 0.121 nan 4.420 nan 0.000 0.228 170 P C 0.178 177.475 177.300 -0.005 0.000 1.151 170 P CA 0.826 63.922 63.100 -0.006 0.000 0.770 170 P CB -0.186 31.510 31.700 -0.007 0.000 0.786 171 A N 0.979 123.795 122.820 -0.007 0.000 2.450 171 A HA 0.341 4.661 4.320 0.001 0.000 0.255 171 A C -2.201 175.382 177.584 -0.002 0.000 1.096 171 A CA -1.140 50.894 52.037 -0.006 0.000 0.778 171 A CB -0.636 18.357 19.000 -0.011 0.000 1.031 171 A HN 0.018 nan 8.150 nan 0.000 0.494 172 P HA 0.325 nan 4.420 nan 0.000 0.269 172 P C -0.993 176.311 177.300 0.007 0.000 1.252 172 P CA 0.457 63.562 63.100 0.008 0.000 0.780 172 P CB 0.295 32.006 31.700 0.017 0.000 0.829 173 L N 5.705 126.931 121.223 0.004 0.000 2.362 173 L HA 0.597 4.937 4.340 0.001 0.000 0.271 173 L C -1.617 175.255 176.870 0.004 0.000 1.002 173 L CA -2.011 52.830 54.840 0.002 0.000 0.818 173 L CB 1.665 43.722 42.059 -0.004 0.000 1.298 173 L HN 0.275 nan 8.230 nan 0.000 0.420 174 P HA 0.389 nan 4.420 nan 0.000 0.277 174 P C -0.934 176.373 177.300 0.012 0.000 1.240 174 P CA -0.471 62.631 63.100 0.004 0.000 0.798 174 P CB 1.488 33.188 31.700 0.001 0.000 0.979 175 A N 1.470 124.295 122.820 0.007 0.000 2.322 175 A HA 0.185 4.505 4.320 0.001 0.000 0.269 175 A C 0.889 178.488 177.584 0.025 0.000 1.094 175 A CA -0.404 51.638 52.037 0.008 0.000 0.807 175 A CB 0.034 19.020 19.000 -0.024 0.000 1.047 175 A HN 0.563 nan 8.150 nan 0.000 0.487 176 D N 0.141 120.579 120.400 0.063 0.000 2.347 176 D HA 0.314 4.954 4.640 0.001 0.000 0.215 176 D C 0.493 176.855 176.300 0.104 0.000 0.976 176 D CA 1.711 55.788 54.000 0.128 0.000 0.884 176 D CB 0.248 41.215 40.800 0.280 0.000 0.915 176 D HN 0.734 nan 8.370 nan 0.000 0.526 177 A N -0.137 122.653 122.820 -0.050 0.000 2.605 177 A HA 0.634 4.954 4.320 0.001 0.000 0.294 177 A C -1.674 175.815 177.584 -0.158 0.000 1.062 177 A CA -0.618 51.352 52.037 -0.111 0.000 0.682 177 A CB 1.007 19.822 19.000 -0.308 0.000 1.278 177 A HN 0.043 nan 8.150 nan 0.000 0.410 178 L N 0.978 122.155 121.223 -0.076 0.000 2.381 178 L HA 0.772 5.113 4.340 0.001 0.000 0.268 178 L C -1.079 175.744 176.870 -0.078 0.000 0.997 178 L CA -1.070 53.725 54.840 -0.075 0.000 0.818 178 L CB 2.286 44.331 42.059 -0.024 0.000 1.310 178 L HN 0.500 nan 8.230 nan 0.000 0.416 179 V N 1.344 121.204 119.914 -0.089 0.000 2.577 179 V HA 0.589 4.710 4.120 0.001 0.000 0.303 179 V C -0.595 175.445 176.094 -0.091 0.000 1.042 179 V CA -0.426 61.826 62.300 -0.081 0.000 0.872 179 V CB 1.940 33.718 31.823 -0.075 0.000 0.998 179 V HN 0.751 nan 8.190 nan 0.000 0.423 180 S N 3.128 118.774 115.700 -0.091 0.000 2.548 180 S HA 0.868 5.338 4.470 0.001 0.000 0.276 180 S C -0.835 173.696 174.600 -0.115 0.000 1.129 180 S CA 0.027 58.173 58.200 -0.089 0.000 0.931 180 S CB 1.690 64.849 63.200 -0.068 0.000 1.068 180 S HN 1.311 nan 8.310 nan 0.000 0.480 181 A N 3.108 125.865 122.820 -0.106 0.000 2.332 181 A HA 0.750 5.070 4.320 0.001 0.000 0.300 181 A C -0.196 177.395 177.584 0.012 0.000 1.153 181 A CA -0.604 51.327 52.037 -0.176 0.000 0.764 181 A CB -0.375 18.584 19.000 -0.068 0.000 1.174 181 A HN 1.401 nan 8.150 nan 0.000 0.467 182 F N 0.396 120.368 119.950 0.037 0.000 3.100 182 F HA -0.324 4.203 4.527 0.000 0.000 0.283 182 F C 1.549 177.388 175.800 0.066 0.000 0.900 182 F CA 0.733 58.764 58.000 0.050 0.000 1.010 182 F CB -1.709 37.339 39.000 0.079 0.000 1.029 182 F HN 0.694 nan 8.300 nan 0.000 0.637 183 C N 0.053 119.455 119.300 0.170 0.000 2.810 183 C HA 0.126 4.587 4.460 0.001 0.000 0.283 183 C C 2.625 177.697 174.990 0.138 0.000 1.408 183 C CA 0.936 60.017 59.018 0.105 0.000 1.727 183 C CB -1.062 26.680 27.740 0.002 0.000 2.089 183 C HN 0.516 nan 8.230 nan 0.000 0.608 184 L N 2.324 123.632 121.223 0.142 0.000 1.991 184 L HA -0.207 4.133 4.340 0.001 0.000 0.221 184 L C 2.818 179.946 176.870 0.431 0.000 1.079 184 L CA 2.622 57.584 54.840 0.203 0.000 0.778 184 L CB -1.309 40.791 42.059 0.068 0.000 0.893 184 L HN 0.611 nan 8.230 nan 0.000 0.437 185 E N 1.012 121.528 120.200 0.527 0.000 2.333 185 E HA -0.205 4.145 4.350 0.001 0.000 0.198 185 E C 1.815 178.587 176.600 0.287 0.000 1.007 185 E CA 1.470 58.074 56.400 0.340 0.000 0.845 185 E CB -0.127 29.699 29.700 0.209 0.000 0.766 185 E HN 0.521 nan 8.360 nan 0.000 0.507 186 A N 1.245 124.250 122.820 0.308 0.000 2.238 186 A HA 0.180 4.500 4.320 0.001 0.000 0.210 186 A C 2.060 179.926 177.584 0.470 0.000 1.179 186 A CA 0.627 52.892 52.037 0.379 0.000 0.827 186 A CB 0.121 19.341 19.000 0.368 0.000 0.856 186 A HN 0.258 nan 8.150 nan 0.000 0.488 187 V N -4.663 115.457 119.914 0.343 0.000 3.548 187 V HA 0.325 4.445 4.120 0.001 0.000 0.279 187 V C 0.398 176.716 176.094 0.373 0.000 1.446 187 V CA 0.224 62.725 62.300 0.335 0.000 1.023 187 V CB 0.080 31.914 31.823 0.018 0.000 0.820 187 V HN 0.128 nan 8.190 nan 0.000 0.438 188 S N 3.381 119.284 115.700 0.339 0.000 2.462 188 S HA 0.525 4.995 4.470 0.001 0.000 0.294 188 S C -1.652 173.079 174.600 0.217 0.000 1.144 188 S CA -0.636 57.757 58.200 0.322 0.000 1.088 188 S CB 1.788 65.207 63.200 0.364 0.000 1.009 188 S HN 0.426 nan 8.310 nan 0.000 0.484 189 P HA 0.060 nan 4.420 nan 0.000 0.241 189 P C -0.500 176.851 177.300 0.085 0.000 1.191 189 P CA 0.633 63.793 63.100 0.100 0.000 0.771 189 P CB -0.196 31.539 31.700 0.057 0.000 0.929 190 D N -3.411 117.048 120.400 0.097 0.000 2.725 190 D HA 0.055 4.696 4.640 0.001 0.000 0.292 190 D C 0.693 177.052 176.300 0.099 0.000 1.288 190 D CA -0.844 53.199 54.000 0.072 0.000 0.784 190 D CB 0.036 40.867 40.800 0.053 0.000 1.308 190 D HN -0.286 nan 8.370 nan 0.000 0.429 191 L N 0.023 121.283 121.223 0.062 0.000 2.043 191 L HA -0.179 4.161 4.340 0.001 0.000 0.212 191 L C 2.303 179.270 176.870 0.161 0.000 1.075 191 L CA 2.198 57.093 54.840 0.092 0.000 0.752 191 L CB -0.472 41.608 42.059 0.035 0.000 0.891 191 L HN 0.715 nan 8.230 nan 0.000 0.432 192 A N -1.551 121.330 122.820 0.101 0.000 1.902 192 A HA -0.242 4.078 4.320 0.001 0.000 0.217 192 A C 2.463 180.094 177.584 0.079 0.000 1.181 192 A CA 1.970 54.054 52.037 0.078 0.000 0.623 192 A CB -0.764 18.266 19.000 0.049 0.000 0.818 192 A HN 0.459 nan 8.150 nan 0.000 0.443 193 S N -1.603 114.154 115.700 0.095 0.000 2.368 193 S HA -0.156 4.315 4.470 0.001 0.000 0.225 193 S C 1.735 176.411 174.600 0.127 0.000 1.030 193 S CA 1.571 59.824 58.200 0.090 0.000 0.999 193 S CB -0.527 62.730 63.200 0.095 0.000 0.844 193 S HN 0.559 nan 8.310 nan 0.000 0.459 194 F N 2.264 122.231 119.950 0.028 0.000 2.069 194 F HA -0.117 4.411 4.527 0.001 0.000 0.298 194 F C 2.489 178.278 175.800 -0.018 0.000 1.113 194 F CA 2.342 60.355 58.000 0.022 0.000 1.214 194 F CB -0.968 38.050 39.000 0.031 0.000 0.978 194 F HN 0.257 nan 8.300 nan 0.000 0.474 195 Q N 0.587 120.428 119.800 0.068 0.000 2.061 195 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 195 Q C 2.319 178.223 176.000 -0.160 0.000 0.984 195 Q CA 2.149 57.921 55.803 -0.052 0.000 0.846 195 Q CB -0.270 28.496 28.738 0.048 0.000 0.902 195 Q HN 0.411 nan 8.270 nan 0.000 0.421 196 R N -0.441 119.960 120.500 -0.166 0.000 2.070 196 R HA -0.093 4.247 4.340 0.001 0.000 0.233 196 R C 2.363 178.241 176.300 -0.704 0.000 1.137 196 R CA 1.327 57.225 56.100 -0.337 0.000 0.945 196 R CB -0.705 29.429 30.300 -0.275 0.000 0.845 196 R HN 0.371 nan 8.270 nan 0.000 0.430 197 A N 1.196 123.697 122.820 -0.532 0.000 1.948 197 A HA -0.203 4.117 4.320 0.001 0.000 0.220 197 A C 2.093 179.488 177.584 -0.315 0.000 1.177 197 A CA 1.362 53.138 52.037 -0.434 0.000 0.636 197 A CB -0.542 18.307 19.000 -0.251 0.000 0.815 197 A HN 0.261 nan 8.150 nan 0.000 0.449 198 L N 0.123 121.132 121.223 -0.357 0.000 1.976 198 L HA -0.165 4.176 4.340 0.001 0.000 0.209 198 L C 1.834 178.658 176.870 -0.076 0.000 1.071 198 L CA 2.573 57.262 54.840 -0.252 0.000 0.746 198 L CB -0.685 41.185 42.059 -0.315 0.000 0.890 198 L HN 0.371 nan 8.230 nan 0.000 0.432 199 D N -1.146 119.211 120.400 -0.072 0.000 2.133 199 D HA -0.247 4.394 4.640 0.001 0.000 0.195 199 D C 1.991 178.355 176.300 0.107 0.000 0.997 199 D CA 1.899 55.910 54.000 0.018 0.000 0.840 199 D CB -0.371 40.447 40.800 0.030 0.000 0.947 199 D HN 0.619 nan 8.370 nan 0.000 0.452 200 H N 0.464 119.515 119.070 -0.031 0.000 2.319 200 H HA -0.107 4.449 4.556 0.001 0.000 0.297 200 H C 2.458 177.769 175.328 -0.029 0.000 1.097 200 H CA 1.231 57.263 56.048 -0.026 0.000 1.285 200 H CB -0.050 29.697 29.762 -0.026 0.000 1.368 200 H HN 0.277 nan 8.280 nan 0.000 0.495 201 I N -1.336 119.291 120.570 0.095 0.000 2.617 201 I HA -0.065 4.105 4.170 0.001 0.000 0.256 201 I C 1.857 178.005 176.117 0.052 0.000 1.167 201 I CA 1.026 62.352 61.300 0.043 0.000 1.469 201 I CB -0.236 37.765 38.000 0.001 0.000 1.098 201 I HN -0.035 nan 8.210 nan 0.000 0.436 202 T N 1.461 116.059 114.554 0.073 0.000 2.849 202 T HA -0.174 4.176 4.350 0.001 0.000 0.270 202 T C 1.994 176.700 174.700 0.010 0.000 1.066 202 T CA 2.218 64.365 62.100 0.079 0.000 1.130 202 T CB -0.670 68.212 68.868 0.024 0.000 0.864 202 T HN 0.738 nan 8.240 nan 0.000 0.481 203 T N 1.326 115.886 114.554 0.011 0.000 2.833 203 T HA -0.005 4.345 4.350 0.001 0.000 0.269 203 T C 1.932 176.628 174.700 -0.007 0.000 1.054 203 T CA 0.798 62.893 62.100 -0.008 0.000 1.135 203 T CB -0.695 68.170 68.868 -0.005 0.000 0.869 203 T HN 0.373 nan 8.240 nan 0.000 0.466 204 L N -0.285 120.941 121.223 0.004 0.000 2.275 204 L HA 0.255 4.596 4.340 0.001 0.000 0.215 204 L C 1.118 177.990 176.870 0.003 0.000 1.119 204 L CA 0.051 54.892 54.840 0.000 0.000 0.790 204 L CB -0.556 41.503 42.059 -0.000 0.000 0.919 204 L HN 0.287 nan 8.230 nan 0.000 0.443 205 L N 1.397 122.628 121.223 0.014 0.000 2.281 205 L HA 0.188 4.528 4.340 0.001 0.000 0.285 205 L C 0.801 177.669 176.870 -0.003 0.000 1.074 205 L CA -0.014 54.838 54.840 0.020 0.000 0.817 205 L CB 0.571 42.672 42.059 0.070 0.000 1.168 205 L HN 0.101 nan 8.230 nan 0.000 0.434 206 R N 6.063 126.563 120.500 0.000 0.000 2.698 206 R HA 0.123 4.464 4.340 0.001 0.000 0.266 206 R C -2.379 173.905 176.300 -0.027 0.000 1.026 206 R CA -0.957 55.138 56.100 -0.009 0.000 1.102 206 R CB 0.145 30.448 30.300 0.005 0.000 0.978 206 R HN 0.448 nan 8.270 nan 0.000 0.436 207 P HA 0.110 nan 4.420 nan 0.000 0.271 207 P C -0.008 177.260 177.300 -0.053 0.000 1.233 207 P CA 0.943 64.009 63.100 -0.057 0.000 0.764 207 P CB 0.978 32.646 31.700 -0.053 0.000 0.825 208 G N 2.297 111.055 108.800 -0.070 0.000 2.201 208 G HA2 -0.127 3.833 3.960 0.001 0.000 0.212 208 G HA3 -0.127 3.833 3.960 0.001 0.000 0.212 208 G C 0.580 175.368 174.900 -0.186 0.000 0.994 208 G CA -0.279 44.767 45.100 -0.089 0.000 0.644 208 G HN 0.831 nan 8.290 nan 0.000 0.508 209 G N -0.682 108.033 108.800 -0.141 0.000 2.580 209 G HA2 0.564 4.525 3.960 0.001 0.000 0.278 209 G HA3 0.564 4.525 3.960 0.001 0.000 0.278 209 G C -0.352 174.409 174.900 -0.231 0.000 1.212 209 G CA -0.384 44.615 45.100 -0.169 0.000 0.939 209 G HN 0.365 nan 8.290 nan 0.000 0.513 210 H N -1.230 117.956 119.070 0.194 0.000 2.616 210 H HA 0.562 5.119 4.556 0.001 0.000 0.353 210 H C -0.890 174.510 175.328 0.119 0.000 1.170 210 H CA -0.511 55.670 56.048 0.221 0.000 1.212 210 H CB 2.132 32.066 29.762 0.286 0.000 1.653 210 H HN 0.330 nan 8.280 nan 0.000 0.537 211 L N 2.040 123.407 121.223 0.240 0.000 2.410 211 L HA 0.376 4.716 4.340 0.001 0.000 0.270 211 L C -1.550 175.295 176.870 -0.041 0.000 0.983 211 L CA -0.411 54.440 54.840 0.018 0.000 0.822 211 L CB 1.256 43.204 42.059 -0.186 0.000 1.285 211 L HN 0.439 nan 8.230 nan 0.000 0.409 212 L N 6.276 127.442 121.223 -0.095 0.000 2.324 212 L HA 0.470 4.811 4.340 0.001 0.000 0.274 212 L C -1.096 175.702 176.870 -0.120 0.000 1.012 212 L CA -0.592 54.161 54.840 -0.144 0.000 0.859 212 L CB 1.576 43.575 42.059 -0.101 0.000 1.224 212 L HN 0.503 nan 8.230 nan 0.000 0.429 213 L N 4.802 125.929 121.223 -0.161 0.000 2.296 213 L HA 0.603 4.944 4.340 0.001 0.000 0.286 213 L C -0.491 176.342 176.870 -0.063 0.000 1.023 213 L CA 0.078 54.881 54.840 -0.062 0.000 0.812 213 L CB 1.371 43.447 42.059 0.030 0.000 1.223 213 L HN 0.371 nan 8.230 nan 0.000 0.421 214 I N 3.829 124.258 120.570 -0.235 0.000 2.693 214 I HA 0.858 5.028 4.170 0.001 0.000 0.303 214 I C 0.350 175.778 176.117 -1.148 0.000 1.025 214 I CA -0.551 60.398 61.300 -0.586 0.000 1.086 214 I CB 2.076 39.827 38.000 -0.416 0.000 1.268 214 I HN 0.731 nan 8.210 nan 0.000 0.440 215 G N 2.661 110.374 108.800 -1.813 0.000 2.495 215 G HA2 0.609 4.570 3.960 0.001 0.000 0.294 215 G HA3 0.609 4.570 3.960 0.001 0.000 0.294 215 G C -1.999 172.634 174.900 -0.446 0.000 1.397 215 G CA -0.498 43.846 45.100 -1.259 0.000 0.790 215 G HN 0.735 nan 8.290 nan 0.000 0.486 216 A N -0.045 122.935 122.820 0.267 0.000 2.289 216 A HA 0.744 5.065 4.320 0.001 0.000 0.298 216 A C -0.075 177.690 177.584 0.303 0.000 1.208 216 A CA -0.369 51.858 52.037 0.317 0.000 0.845 216 A CB 0.323 19.456 19.000 0.221 0.000 1.125 216 A HN 0.660 nan 8.150 nan 0.000 0.517 217 L N 2.328 123.701 121.223 0.251 0.000 2.292 217 L HA 0.331 4.672 4.340 0.001 0.000 0.284 217 L C 0.170 177.078 176.870 0.064 0.000 1.065 217 L CA -0.436 54.510 54.840 0.177 0.000 0.806 217 L CB 0.818 42.977 42.059 0.167 0.000 1.175 217 L HN 0.813 nan 8.230 nan 0.000 0.431 218 E N 0.997 121.214 120.200 0.027 0.000 2.440 218 E HA -0.247 4.103 4.350 0.001 0.000 0.246 218 E C -0.153 176.443 176.600 -0.007 0.000 1.165 218 E CA 0.850 57.251 56.400 0.001 0.000 0.726 218 E CB -1.110 28.586 29.700 -0.007 0.000 1.271 218 E HN 0.734 nan 8.360 nan 0.000 0.397 219 E N -0.055 120.144 120.200 -0.002 0.000 2.214 219 E HA 0.441 4.791 4.350 0.001 0.000 0.274 219 E C 0.599 177.205 176.600 0.010 0.000 0.977 219 E CA 0.331 56.706 56.400 -0.042 0.000 0.827 219 E CB 0.923 30.587 29.700 -0.060 0.000 1.130 219 E HN 0.072 nan 8.360 nan 0.000 0.394 220 S N 3.364 119.071 115.700 0.011 0.000 2.787 220 S HA 0.236 4.707 4.470 0.001 0.000 0.255 220 S C -0.304 174.479 174.600 0.305 0.000 1.051 220 S CA -0.793 57.502 58.200 0.159 0.000 1.124 220 S CB 0.124 63.453 63.200 0.215 0.000 1.104 220 S HN 0.612 nan 8.310 nan 0.000 0.623 221 W N 0.155 121.533 121.300 0.129 0.000 3.064 221 W HA 0.601 5.262 4.660 0.001 0.000 0.328 221 W C -2.444 174.217 176.519 0.237 0.000 1.210 221 W CA -1.541 55.890 57.345 0.142 0.000 1.178 221 W CB 0.033 29.517 29.460 0.040 0.000 1.416 221 W HN 0.220 nan 8.180 nan 0.000 0.568 222 Y N 0.074 120.510 120.300 0.226 0.000 2.521 222 Y HA 0.687 5.238 4.550 0.001 0.000 0.328 222 Y C -1.643 174.393 175.900 0.226 0.000 1.151 222 Y CA -1.604 56.516 58.100 0.033 0.000 1.054 222 Y CB 0.717 39.136 38.460 -0.068 0.000 1.338 222 Y HN 0.431 nan 8.280 nan 0.000 0.453 223 L N 3.384 124.709 121.223 0.169 0.000 2.399 223 L HA 0.887 5.227 4.340 0.001 0.000 0.265 223 L C 0.088 176.918 176.870 -0.067 0.000 1.089 223 L CA -0.988 53.860 54.840 0.013 0.000 0.802 223 L CB 1.704 43.831 42.059 0.112 0.000 1.180 223 L HN 0.961 nan 8.230 nan 0.000 0.454 224 A N 1.377 124.096 122.820 -0.169 0.000 3.277 224 A HA 0.576 4.896 4.320 0.001 0.000 0.281 224 A C 0.228 177.692 177.584 -0.199 0.000 1.179 224 A CA 0.139 52.029 52.037 -0.246 0.000 0.879 224 A CB 0.089 18.704 19.000 -0.643 0.000 1.374 224 A HN 1.029 nan 8.150 nan 0.000 0.590 225 G N 1.081 109.822 108.800 -0.098 0.000 2.536 225 G HA2 -0.290 3.670 3.960 0.001 0.000 0.280 225 G HA3 -0.290 3.670 3.960 0.001 0.000 0.280 225 G C 0.826 175.693 174.900 -0.055 0.000 1.152 225 G CA 0.562 45.627 45.100 -0.059 0.000 0.970 225 G HN 0.503 nan 8.290 nan 0.000 0.549 226 E N 1.329 121.505 120.200 -0.041 0.000 2.106 226 E HA 0.214 4.565 4.350 0.001 0.000 0.192 226 E C 1.985 178.553 176.600 -0.053 0.000 0.984 226 E CA 1.152 57.532 56.400 -0.034 0.000 0.806 226 E CB -0.797 28.896 29.700 -0.010 0.000 0.750 226 E HN 1.133 nan 8.360 nan 0.000 0.458 227 A N 1.708 124.485 122.820 -0.071 0.000 2.483 227 A HA 0.167 4.487 4.320 0.001 0.000 0.238 227 A C 0.526 178.016 177.584 -0.156 0.000 1.070 227 A CA 0.034 52.010 52.037 -0.102 0.000 0.770 227 A CB 0.338 19.280 19.000 -0.096 0.000 1.008 227 A HN -0.022 nan 8.150 nan 0.000 0.497 228 R N 3.150 123.554 120.500 -0.159 0.000 2.487 228 R HA 0.293 4.634 4.340 0.001 0.000 0.288 228 R C -1.561 174.628 176.300 -0.186 0.000 1.394 228 R CA -0.503 55.507 56.100 -0.152 0.000 1.155 228 R CB 0.334 30.564 30.300 -0.116 0.000 1.156 228 R HN 0.619 nan 8.270 nan 0.000 0.553 229 L N 2.819 123.838 121.223 -0.339 0.000 2.350 229 L HA 0.395 4.736 4.340 0.001 0.000 0.275 229 L C 0.859 177.717 176.870 -0.020 0.000 1.099 229 L CA -0.137 54.508 54.840 -0.326 0.000 0.808 229 L CB 1.123 42.787 42.059 -0.659 0.000 1.149 229 L HN 0.368 nan 8.230 nan 0.000 0.442 230 T N 2.492 117.073 114.554 0.045 0.000 2.897 230 T HA 0.565 4.915 4.350 0.001 0.000 0.294 230 T C 0.136 174.970 174.700 0.224 0.000 1.004 230 T CA -0.245 61.944 62.100 0.149 0.000 1.106 230 T CB 1.529 70.458 68.868 0.102 0.000 0.949 230 T HN 0.319 nan 8.240 nan 0.000 0.520 231 V N 2.582 122.639 119.914 0.238 0.000 2.962 231 V HA 0.531 4.652 4.120 0.001 0.000 0.313 231 V C -0.368 175.816 176.094 0.150 0.000 1.099 231 V CA -0.940 61.495 62.300 0.224 0.000 0.971 231 V CB 2.247 34.202 31.823 0.221 0.000 1.028 231 V HN 0.637 nan 8.190 nan 0.000 0.430 232 V N 5.924 125.908 119.914 0.116 0.000 2.333 232 V HA 0.505 4.625 4.120 0.001 0.000 0.274 232 V C -2.145 173.949 176.094 -0.001 0.000 1.028 232 V CA -2.183 60.148 62.300 0.052 0.000 0.851 232 V CB 1.663 33.505 31.823 0.032 0.000 1.000 232 V HN 0.837 nan 8.190 nan 0.000 0.456 233 P HA 0.126 nan 4.420 nan 0.000 0.265 233 P C -0.454 176.807 177.300 -0.065 0.000 1.222 233 P CA 0.517 63.610 63.100 -0.011 0.000 0.767 233 P CB 1.048 32.753 31.700 0.008 0.000 0.801 234 V N 1.232 121.091 119.914 -0.091 0.000 3.046 234 V HA 0.862 4.983 4.120 0.001 0.000 0.316 234 V C -0.063 175.963 176.094 -0.112 0.000 1.104 234 V CA -0.971 61.228 62.300 -0.167 0.000 1.006 234 V CB 1.795 33.406 31.823 -0.353 0.000 1.058 234 V HN 0.653 nan 8.190 nan 0.000 0.440 235 S N -0.010 115.609 115.700 -0.136 0.000 2.689 235 S HA 0.474 4.944 4.470 0.001 0.000 0.306 235 S C 0.738 175.250 174.600 -0.146 0.000 1.104 235 S CA 0.155 58.297 58.200 -0.098 0.000 0.973 235 S CB 1.679 64.838 63.200 -0.067 0.000 1.121 235 S HN 1.039 nan 8.310 nan 0.000 0.523 236 E N 0.252 120.393 120.200 -0.098 0.000 2.160 236 E HA -0.200 4.150 4.350 0.001 0.000 0.195 236 E C 1.159 177.690 176.600 -0.116 0.000 0.991 236 E CA 1.419 57.750 56.400 -0.115 0.000 0.810 236 E CB -0.017 29.668 29.700 -0.026 0.000 0.742 236 E HN 0.663 nan 8.360 nan 0.000 0.466 237 E N 0.754 120.906 120.200 -0.080 0.000 2.051 237 E HA -0.142 4.208 4.350 0.001 0.000 0.189 237 E C 1.967 178.524 176.600 -0.072 0.000 0.979 237 E CA 0.860 57.223 56.400 -0.062 0.000 0.803 237 E CB -0.255 29.421 29.700 -0.040 0.000 0.761 237 E HN 0.429 nan 8.360 nan 0.000 0.451 238 E N 0.719 120.866 120.200 -0.088 0.000 2.085 238 E HA -0.128 4.223 4.350 0.001 0.000 0.194 238 E C 2.235 178.782 176.600 -0.088 0.000 0.994 238 E CA 1.106 57.455 56.400 -0.085 0.000 0.801 238 E CB -0.100 29.530 29.700 -0.116 0.000 0.743 238 E HN 0.033 nan 8.360 nan 0.000 0.453 239 V N 1.495 121.301 119.914 -0.179 0.000 2.358 239 V HA -0.261 3.859 4.120 0.001 0.000 0.246 239 V C 2.557 178.585 176.094 -0.110 0.000 1.047 239 V CA 2.126 64.308 62.300 -0.197 0.000 1.035 239 V CB -0.485 30.984 31.823 -0.590 0.000 0.658 239 V HN 0.227 nan 8.190 nan 0.000 0.452 240 R N 0.611 121.040 120.500 -0.119 0.000 2.061 240 R HA -0.175 4.165 4.340 0.001 0.000 0.230 240 R C 2.193 178.479 176.300 -0.024 0.000 1.140 240 R CA 2.112 58.169 56.100 -0.072 0.000 0.940 240 R CB -0.511 29.751 30.300 -0.064 0.000 0.839 240 R HN 0.572 nan 8.270 nan 0.000 0.429 241 E N 0.331 120.519 120.200 -0.019 0.000 2.147 241 E HA -0.260 4.090 4.350 0.001 0.000 0.199 241 E C 1.970 178.585 176.600 0.026 0.000 1.005 241 E CA 1.469 57.870 56.400 0.001 0.000 0.810 241 E CB -0.233 29.465 29.700 -0.003 0.000 0.736 241 E HN 0.594 nan 8.360 nan 0.000 0.460 242 A N 0.965 123.813 122.820 0.047 0.000 1.968 242 A HA -0.066 4.255 4.320 0.001 0.000 0.217 242 A C 2.161 179.795 177.584 0.083 0.000 1.169 242 A CA 0.652 52.741 52.037 0.087 0.000 0.638 242 A CB -0.357 18.756 19.000 0.190 0.000 0.812 242 A HN 0.123 nan 8.150 nan 0.000 0.446 243 L N -0.457 120.806 121.223 0.067 0.000 2.056 243 L HA -0.138 4.202 4.340 0.001 0.000 0.207 243 L C 2.508 179.490 176.870 0.186 0.000 1.078 243 L CA 1.046 55.948 54.840 0.103 0.000 0.749 243 L CB -0.367 41.683 42.059 -0.015 0.000 0.901 243 L HN 0.272 nan 8.230 nan 0.000 0.433 244 V N -0.416 119.552 119.914 0.090 0.000 2.307 244 V HA -0.259 3.862 4.120 0.001 0.000 0.245 244 V C 2.501 178.624 176.094 0.047 0.000 1.045 244 V CA 1.594 63.933 62.300 0.066 0.000 1.024 244 V CB -0.707 31.131 31.823 0.026 0.000 0.651 244 V HN 0.408 nan 8.190 nan 0.000 0.449 245 R N 0.049 120.575 120.500 0.043 0.000 2.127 245 R HA -0.143 4.198 4.340 0.001 0.000 0.238 245 R C 2.482 178.791 176.300 0.015 0.000 1.134 245 R CA 1.649 57.764 56.100 0.024 0.000 0.975 245 R CB -0.452 29.866 30.300 0.029 0.000 0.865 245 R HN 0.396 nan 8.270 nan 0.000 0.447 246 S N -1.178 114.550 115.700 0.047 0.000 2.522 246 S HA 0.049 4.519 4.470 0.001 0.000 0.227 246 S C 1.051 175.567 174.600 -0.139 0.000 0.986 246 S CA 0.944 59.150 58.200 0.010 0.000 0.929 246 S CB 0.612 63.893 63.200 0.135 0.000 0.769 246 S HN 0.699 nan 8.310 nan 0.000 0.529 247 G N -0.093 108.630 108.800 -0.128 0.000 2.145 247 G HA2 -0.162 3.799 3.960 0.001 0.000 0.145 247 G HA3 -0.162 3.799 3.960 0.001 0.000 0.145 247 G C -0.310 174.393 174.900 -0.329 0.000 1.017 247 G CA -0.598 44.361 45.100 -0.236 0.000 0.682 247 G HN 0.414 nan 8.290 nan 0.000 0.504 248 Y N -0.166 120.113 120.300 -0.036 0.000 2.534 248 Y HA 0.682 5.232 4.550 0.001 0.000 0.329 248 Y C 0.722 176.590 175.900 -0.053 0.000 1.154 248 Y CA -0.939 57.137 58.100 -0.041 0.000 1.192 248 Y CB 1.366 39.803 38.460 -0.038 0.000 1.275 248 Y HN 0.015 nan 8.280 nan 0.000 0.491 249 K N 1.759 122.231 120.400 0.120 0.000 2.419 249 K HA 0.393 4.714 4.320 0.001 0.000 0.244 249 K C -1.539 175.028 176.600 -0.055 0.000 1.045 249 K CA -0.383 55.910 56.287 0.009 0.000 1.004 249 K CB 0.458 32.942 32.500 -0.026 0.000 1.376 249 K HN 0.569 nan 8.250 nan 0.000 0.460 250 V N 6.342 126.223 119.914 -0.055 0.000 2.484 250 V HA -0.090 4.030 4.120 0.001 0.000 0.276 250 V C 1.501 177.479 176.094 -0.195 0.000 0.976 250 V CA 0.248 62.481 62.300 -0.113 0.000 1.141 250 V CB -0.120 31.656 31.823 -0.078 0.000 0.975 250 V HN 0.729 nan 8.190 nan 0.000 0.466 251 R N 2.948 123.237 120.500 -0.352 0.000 2.057 251 R HA 0.077 4.417 4.340 0.001 0.000 0.229 251 R C 0.489 176.609 176.300 -0.301 0.000 1.136 251 R CA 0.869 56.638 56.100 -0.551 0.000 0.952 251 R CB -0.078 29.377 30.300 -1.408 0.000 0.848 251 R HN 0.801 nan 8.270 nan 0.000 0.430 252 D N -0.923 119.389 120.400 -0.146 0.000 2.947 252 D HA 0.356 4.997 4.640 0.001 0.000 0.224 252 D C -1.905 174.403 176.300 0.013 0.000 1.230 252 D CA -0.558 53.461 54.000 0.032 0.000 0.871 252 D CB 1.363 42.308 40.800 0.242 0.000 1.671 252 D HN -0.154 nan 8.370 nan 0.000 0.507 253 L N 3.508 124.770 121.223 0.066 0.000 2.504 253 L HA 0.552 4.892 4.340 0.001 0.000 0.265 253 L C -1.329 175.659 176.870 0.196 0.000 0.975 253 L CA -0.206 54.685 54.840 0.085 0.000 0.864 253 L CB 1.224 43.296 42.059 0.022 0.000 1.212 253 L HN 0.465 nan 8.230 nan 0.000 0.416 254 R N 2.589 123.295 120.500 0.343 0.000 2.732 254 R HA 0.843 5.183 4.340 0.001 0.000 0.278 254 R C -0.818 175.807 176.300 0.543 0.000 0.976 254 R CA -0.923 55.442 56.100 0.443 0.000 0.963 254 R CB 2.111 32.733 30.300 0.537 0.000 1.150 254 R HN 0.477 nan 8.270 nan 0.000 0.478 255 T N 1.596 116.411 114.554 0.435 0.000 2.848 255 T HA 0.267 4.617 4.350 0.001 0.000 0.285 255 T C -1.705 173.055 174.700 0.099 0.000 0.995 255 T CA -0.530 61.743 62.100 0.287 0.000 0.970 255 T CB 0.781 69.738 68.868 0.148 0.000 0.976 255 T HN 0.412 nan 8.240 nan 0.000 0.441 256 Y N 4.061 124.136 120.300 -0.374 0.000 2.328 256 Y HA 0.640 5.190 4.550 0.001 0.000 0.336 256 Y C -0.788 174.850 175.900 -0.437 0.000 0.960 256 Y CA -1.211 56.413 58.100 -0.792 0.000 1.134 256 Y CB 0.612 37.892 38.460 -1.967 0.000 1.166 256 Y HN 0.574 nan 8.280 nan 0.000 0.464 257 I N 7.573 127.656 120.570 -0.811 0.000 2.325 257 I HA 0.142 4.312 4.170 0.001 0.000 0.291 257 I C -0.085 175.595 176.117 -0.728 0.000 1.019 257 I CA -0.601 60.365 61.300 -0.556 0.000 1.302 257 I CB 0.984 38.757 38.000 -0.379 0.000 1.401 257 I HN 0.650 nan 8.210 nan 0.000 0.485 258 M N 10.082 129.453 119.600 -0.382 0.000 2.356 258 M HA 0.188 4.669 4.480 0.001 0.000 0.348 258 M C -2.287 173.834 176.300 -0.299 0.000 1.595 258 M CA -1.257 53.888 55.300 -0.258 0.000 1.095 258 M CB -0.153 32.364 32.600 -0.140 0.000 1.963 258 M HN 0.193 nan 8.290 nan 0.000 0.459 259 P HA 0.181 nan 4.420 nan 0.000 0.272 259 P C -0.249 176.863 177.300 -0.313 0.000 1.240 259 P CA -0.131 62.751 63.100 -0.364 0.000 0.791 259 P CB 0.521 31.896 31.700 -0.542 0.000 0.978 260 A N 1.537 124.242 122.820 -0.191 0.000 1.978 260 A HA -0.233 4.087 4.320 0.001 0.000 0.220 260 A C 1.720 179.261 177.584 -0.072 0.000 1.170 260 A CA 2.096 54.073 52.037 -0.101 0.000 0.636 260 A CB -1.799 17.181 19.000 -0.034 0.000 0.810 260 A HN 0.839 nan 8.150 nan 0.000 0.448 261 H N -1.703 117.343 119.070 -0.040 0.000 2.546 261 H HA 0.255 4.811 4.556 0.000 0.000 0.277 261 H C 1.085 176.389 175.328 -0.040 0.000 1.004 261 H CA 0.975 57.002 56.048 -0.035 0.000 1.231 261 H CB -0.316 29.429 29.762 -0.028 0.000 1.382 261 H HN 0.371 nan 8.280 nan 0.000 0.580 262 L N 0.612 121.683 121.223 -0.252 0.000 2.700 262 L HA 0.215 4.556 4.340 0.001 0.000 0.234 262 L C -0.180 176.610 176.870 -0.133 0.000 1.156 262 L CA -0.052 54.693 54.840 -0.159 0.000 0.946 262 L CB 0.079 42.019 42.059 -0.198 0.000 1.216 262 L HN 0.329 nan 8.230 nan 0.000 0.493 263 Q N 0.519 120.253 119.800 -0.111 0.000 2.303 263 Q HA 0.239 4.579 4.340 0.001 0.000 0.257 263 Q C 0.634 176.601 176.000 -0.056 0.000 0.941 263 Q CA -0.098 55.649 55.803 -0.094 0.000 0.931 263 Q CB 1.397 30.085 28.738 -0.083 0.000 1.215 263 Q HN 0.128 nan 8.270 nan 0.000 0.437 264 T N -2.155 112.363 114.554 -0.059 0.000 3.253 264 T HA 0.304 4.655 4.350 0.001 0.000 0.299 264 T C 1.025 175.726 174.700 0.001 0.000 0.927 264 T CA 0.069 62.151 62.100 -0.030 0.000 0.926 264 T CB 0.455 69.294 68.868 -0.048 0.000 1.183 264 T HN 0.842 nan 8.240 nan 0.000 0.557 265 G N 1.629 110.437 108.800 0.013 0.000 2.153 265 G HA2 -0.321 3.639 3.960 0.001 0.000 0.252 265 G HA3 -0.321 3.639 3.960 0.001 0.000 0.252 265 G C 0.882 175.888 174.900 0.178 0.000 0.994 265 G CA 0.721 45.902 45.100 0.135 0.000 0.698 265 G HN 1.464 nan 8.290 nan 0.000 0.521 266 V N -2.469 117.457 119.914 0.019 0.000 3.235 266 V HA 0.472 4.593 4.120 0.001 0.000 0.259 266 V C 0.606 176.639 176.094 -0.102 0.000 1.133 266 V CA 1.460 63.777 62.300 0.029 0.000 1.128 266 V CB -0.346 31.447 31.823 -0.050 0.000 0.757 266 V HN 0.838 nan 8.190 nan 0.000 0.469 267 D N -0.794 119.338 120.400 -0.448 0.000 2.865 267 D HA 0.252 4.892 4.640 0.001 0.000 0.343 267 D C -0.707 174.950 176.300 -1.072 0.000 1.372 267 D CA 0.200 53.541 54.000 -1.099 0.000 0.862 267 D CB 0.125 40.600 40.800 -0.542 0.000 1.425 267 D HN 0.121 nan 8.370 nan 0.000 0.501 268 D N -0.339 119.404 120.400 -1.095 0.000 2.599 268 D HA 0.155 4.795 4.640 0.001 0.000 0.249 268 D C 0.070 176.182 176.300 -0.314 0.000 1.313 268 D CA -0.384 53.293 54.000 -0.538 0.000 0.815 268 D CB -0.137 40.449 40.800 -0.357 0.000 1.077 268 D HN 0.297 nan 8.370 nan 0.000 0.492 269 V N 1.062 120.790 119.914 -0.311 0.000 2.814 269 V HA -0.053 4.067 4.120 0.001 0.000 0.307 269 V C 0.979 176.997 176.094 -0.126 0.000 1.089 269 V CA 0.561 62.752 62.300 -0.181 0.000 1.212 269 V CB 1.046 32.762 31.823 -0.179 0.000 0.912 269 V HN 0.054 nan 8.190 nan 0.000 0.497 270 K N 4.209 124.563 120.400 -0.077 0.000 2.262 270 K HA 0.366 4.687 4.320 0.001 0.000 0.200 270 K C 0.521 177.072 176.600 -0.081 0.000 1.058 270 K CA 1.120 57.363 56.287 -0.074 0.000 0.974 270 K CB 0.445 32.915 32.500 -0.051 0.000 0.910 270 K HN 0.872 nan 8.250 nan 0.000 0.484 271 G N -0.189 108.589 108.800 -0.036 0.000 2.645 271 G HA2 0.501 4.461 3.960 0.001 0.000 0.292 271 G HA3 0.501 4.461 3.960 0.001 0.000 0.292 271 G C -1.633 173.306 174.900 0.066 0.000 1.415 271 G CA -0.476 44.603 45.100 -0.035 0.000 0.785 271 G HN -0.139 nan 8.290 nan 0.000 0.483 272 V N 0.269 120.230 119.914 0.077 0.000 2.735 272 V HA 0.732 4.852 4.120 0.001 0.000 0.310 272 V C -0.839 175.402 176.094 0.245 0.000 1.061 272 V CA -0.694 61.696 62.300 0.150 0.000 0.913 272 V CB 1.481 33.403 31.823 0.164 0.000 1.005 272 V HN 0.860 nan 8.190 nan 0.000 0.428 273 F N 3.159 123.270 119.950 0.268 0.000 2.538 273 F HA 0.888 5.415 4.527 0.000 0.000 0.325 273 F C -1.306 174.738 175.800 0.407 0.000 1.066 273 F CA -1.577 56.620 58.000 0.329 0.000 0.946 273 F CB 1.507 40.605 39.000 0.164 0.000 1.199 273 F HN 0.386 nan 8.300 nan 0.000 0.473 274 F N 2.603 122.845 119.950 0.488 0.000 2.529 274 F HA 0.838 5.365 4.527 0.000 0.000 0.320 274 F C -1.387 174.579 175.800 0.277 0.000 1.118 274 F CA -1.332 56.798 58.000 0.217 0.000 0.915 274 F CB 1.608 40.598 39.000 -0.017 0.000 1.161 274 F HN 0.947 nan 8.300 nan 0.000 0.445 275 A N 5.326 127.722 122.820 -0.706 0.000 2.359 275 A HA 0.551 4.871 4.320 0.001 0.000 0.303 275 A C -2.420 174.743 177.584 -0.703 0.000 1.066 275 A CA -0.438 51.271 52.037 -0.547 0.000 0.730 275 A CB 0.631 19.547 19.000 -0.139 0.000 1.211 275 A HN 0.824 nan 8.150 nan 0.000 0.439 276 W N 3.926 124.810 121.300 -0.694 0.000 2.298 276 W HA 0.673 5.333 4.660 0.000 0.000 0.327 276 W C -0.429 175.933 176.519 -0.262 0.000 0.988 276 W CA -1.320 55.750 57.345 -0.458 0.000 1.448 276 W CB 0.625 29.898 29.460 -0.312 0.000 1.243 276 W HN 0.919 nan 8.180 nan 0.000 0.388 277 A N 4.584 127.435 122.820 0.051 0.000 2.320 277 A HA 0.707 5.027 4.320 0.001 0.000 0.334 277 A C -1.029 176.649 177.584 0.156 0.000 1.147 277 A CA -0.692 51.289 52.037 -0.093 0.000 0.820 277 A CB 1.520 20.252 19.000 -0.446 0.000 1.218 277 A HN 0.603 nan 8.150 nan 0.000 0.482 278 Q N 1.011 120.930 119.800 0.199 0.000 2.310 278 Q HA 0.391 4.732 4.340 0.001 0.000 0.270 278 Q C -0.845 175.331 176.000 0.294 0.000 1.025 278 Q CA -0.544 55.436 55.803 0.294 0.000 0.772 278 Q CB 1.189 30.035 28.738 0.179 0.000 1.253 278 Q HN 0.674 nan 8.270 nan 0.000 0.450 279 K N 3.316 123.859 120.400 0.240 0.000 2.378 279 K HA 0.263 4.584 4.320 0.001 0.000 0.288 279 K C -1.055 175.495 176.600 -0.083 0.000 1.057 279 K CA -0.143 56.095 56.287 -0.081 0.000 0.971 279 K CB 0.703 33.106 32.500 -0.160 0.000 0.975 279 K HN 0.484 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.852 119.914 -0.103 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 280 V CB 0.000 31.797 31.823 -0.042 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556