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 1ebl_1_B DATA FIRST_RESID 2 DATA SEQUENCE YTKIIGTGSY LPEQVRTNAD LEKXVDTSDE WIVTRTGIRE RHIAAPNETV DATA SEQUENCE STXGFEAATR AIEXAGIEKD QIGLIVVATT SATHAFPSAA CQIQSXLGIK DATA SEQUENCE GCPAFDVAAA CAGFTYALSV ADQYVKSGAV KYALVVGSDV LARTCDPTDR DATA SEQUENCE GTIIIFGDGA GAAVLAASEE PGIISTHLHA DGSYGELLTL PNADRVNPEN DATA SEQUENCE SIHLTXAGNE VFKVAVTELA HIVDETLAAN NNDRSQLDWL VPHQANLRII DATA SEQUENCE SATAKKLGXS XDNVVVTLDR HGNTSAASVP CALDEAVRDG RIKPGQLVLL DATA SEQUENCE EAFGGGFTWG SALVRF 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.875 175.900 -0.042 0.000 1.272 2 Y CA 0.000 58.075 58.100 -0.041 0.000 1.940 2 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 3 T N 1.766 116.396 114.554 0.127 0.000 2.823 3 T HA 0.553 4.902 4.350 -0.001 0.000 0.279 3 T C -0.995 173.724 174.700 0.033 0.000 0.998 3 T CA -0.929 61.203 62.100 0.052 0.000 0.994 3 T CB 1.476 70.358 68.868 0.023 0.000 0.960 3 T HN 0.400 nan 8.240 nan 0.000 0.448 4 K N 2.339 122.753 120.400 0.023 0.000 2.316 4 K HA 0.581 4.900 4.320 -0.001 0.000 0.251 4 K C -0.815 175.794 176.600 0.014 0.000 0.934 4 K CA -0.816 55.463 56.287 -0.013 0.000 0.802 4 K CB 1.348 33.854 32.500 0.010 0.000 1.171 4 K HN 0.529 nan 8.250 nan 0.000 0.426 5 I N 6.512 127.069 120.570 -0.022 0.000 2.308 5 I HA 0.097 4.266 4.170 -0.001 0.000 0.293 5 I C 1.125 177.334 176.117 0.154 0.000 1.078 5 I CA 0.040 61.396 61.300 0.092 0.000 1.292 5 I CB 0.499 38.589 38.000 0.150 0.000 1.423 5 I HN 0.635 nan 8.210 nan 0.000 0.493 6 I N 2.494 123.148 120.570 0.139 0.000 3.968 6 I HA 0.503 4.672 4.170 -0.001 0.000 0.328 6 I C 0.698 176.877 176.117 0.103 0.000 1.290 6 I CA -0.108 61.269 61.300 0.129 0.000 1.163 6 I CB 0.403 38.477 38.000 0.122 0.000 1.024 6 I HN 0.488 nan 8.210 nan 0.000 0.413 7 G N 1.164 110.027 108.800 0.104 0.000 2.759 7 G HA2 0.553 4.512 3.960 -0.001 0.000 0.297 7 G HA3 0.553 4.512 3.960 -0.001 0.000 0.297 7 G C -0.951 173.993 174.900 0.074 0.000 1.434 7 G CA -0.181 44.956 45.100 0.063 0.000 0.980 7 G HN 0.174 nan 8.290 nan 0.000 0.531 8 T N -1.332 113.248 114.554 0.043 0.000 2.907 8 T HA 0.906 5.255 4.350 -0.001 0.000 0.292 8 T C 0.097 174.791 174.700 -0.010 0.000 1.043 8 T CA -0.417 61.700 62.100 0.028 0.000 1.003 8 T CB 2.400 71.272 68.868 0.008 0.000 1.084 8 T HN 1.668 nan 8.240 nan 0.000 0.483 9 G N 0.297 109.085 108.800 -0.021 0.000 2.698 9 G HA2 0.688 4.647 3.960 -0.001 0.000 0.293 9 G HA3 0.688 4.647 3.960 -0.001 0.000 0.293 9 G C -1.130 173.747 174.900 -0.038 0.000 1.437 9 G CA -0.538 44.541 45.100 -0.034 0.000 0.852 9 G HN 1.469 nan 8.290 nan 0.000 0.499 10 S N -0.969 114.714 115.700 -0.029 0.000 2.565 10 S HA 0.763 5.233 4.470 -0.001 0.000 0.269 10 S C -1.740 172.878 174.600 0.030 0.000 1.153 10 S CA -0.912 57.270 58.200 -0.030 0.000 0.835 10 S CB 1.974 65.127 63.200 -0.078 0.000 1.122 10 S HN 1.755 nan 8.310 nan 0.000 0.462 11 Y N 0.939 121.161 120.300 -0.130 0.000 2.358 11 Y HA 0.663 5.212 4.550 -0.001 0.000 0.324 11 Y C -2.397 173.392 175.900 -0.185 0.000 1.123 11 Y CA -0.841 57.182 58.100 -0.128 0.000 1.067 11 Y CB 0.955 39.370 38.460 -0.075 0.000 1.230 11 Y HN 0.838 nan 8.280 nan 0.000 0.429 12 L N 8.620 129.224 121.223 -1.031 0.000 2.346 12 L HA 0.673 5.012 4.340 -0.001 0.000 0.276 12 L C -2.252 173.985 176.870 -1.056 0.000 1.006 12 L CA -1.930 52.307 54.840 -1.005 0.000 0.817 12 L CB 1.623 42.940 42.059 -1.237 0.000 1.272 12 L HN 0.517 nan 8.230 nan 0.000 0.421 13 P HA 0.058 nan 4.420 nan 0.000 0.271 13 P C 0.133 177.444 177.300 0.019 0.000 1.233 13 P CA -0.231 62.742 63.100 -0.213 0.000 0.789 13 P CB 0.805 32.517 31.700 0.020 0.000 0.951 14 E N 0.084 120.324 120.200 0.066 0.000 2.047 14 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 14 E C 0.881 177.502 176.600 0.036 0.000 0.987 14 E CA 0.946 57.389 56.400 0.073 0.000 0.799 14 E CB -0.135 29.608 29.700 0.072 0.000 0.752 14 E HN 0.565 nan 8.360 nan 0.000 0.449 15 Q N 1.359 121.175 119.800 0.027 0.000 2.330 15 Q HA 0.110 4.450 4.340 -0.001 0.000 0.279 15 Q C -1.015 174.937 176.000 -0.081 0.000 1.024 15 Q CA 0.054 55.849 55.803 -0.013 0.000 0.900 15 Q CB 0.766 29.508 28.738 0.007 0.000 1.221 15 Q HN -0.152 nan 8.270 nan 0.000 0.396 16 V N 4.897 124.735 119.914 -0.126 0.000 2.540 16 V HA 0.376 4.495 4.120 -0.001 0.000 0.302 16 V C -0.473 175.553 176.094 -0.113 0.000 1.035 16 V CA -0.732 61.440 62.300 -0.214 0.000 0.873 16 V CB 1.779 33.425 31.823 -0.295 0.000 0.992 16 V HN 0.765 nan 8.190 nan 0.000 0.428 17 R N 3.156 123.599 120.500 -0.094 0.000 2.198 17 R HA 0.526 4.865 4.340 -0.001 0.000 0.339 17 R C 0.327 176.600 176.300 -0.045 0.000 1.020 17 R CA -0.091 55.982 56.100 -0.046 0.000 0.864 17 R CB 0.968 31.259 30.300 -0.015 0.000 1.105 17 R HN 0.932 nan 8.270 nan 0.000 0.463 18 T N 0.720 115.252 114.554 -0.037 0.000 2.849 18 T HA 0.208 4.557 4.350 -0.001 0.000 0.276 18 T C 0.904 175.598 174.700 -0.010 0.000 0.971 18 T CA -0.764 61.319 62.100 -0.028 0.000 0.949 18 T CB 0.958 69.809 68.868 -0.028 0.000 1.093 18 T HN 0.474 nan 8.240 nan 0.000 0.545 19 N N 0.347 119.045 118.700 -0.003 0.000 2.244 19 N HA 0.022 4.761 4.740 -0.001 0.000 0.183 19 N C 2.098 177.613 175.510 0.009 0.000 1.016 19 N CA 1.341 54.397 53.050 0.010 0.000 0.866 19 N CB -0.946 37.551 38.487 0.017 0.000 0.980 19 N HN 0.794 nan 8.380 nan 0.000 0.430 20 A N 0.962 123.783 122.820 0.002 0.000 1.969 20 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 20 A C 1.715 179.298 177.584 -0.002 0.000 1.169 20 A CA 1.379 53.416 52.037 0.000 0.000 0.635 20 A CB -0.281 18.717 19.000 -0.003 0.000 0.810 20 A HN 0.111 nan 8.150 nan 0.000 0.445 21 D N 0.158 120.556 120.400 -0.004 0.000 2.117 21 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 21 D C 1.930 178.229 176.300 -0.001 0.000 0.987 21 D CA 1.068 55.066 54.000 -0.004 0.000 0.829 21 D CB -0.334 40.461 40.800 -0.008 0.000 0.961 21 D HN 0.442 nan 8.370 nan 0.000 0.460 22 L N 0.975 122.200 121.223 0.003 0.000 2.083 22 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 22 L C 2.341 179.211 176.870 0.001 0.000 1.083 22 L CA 1.076 55.920 54.840 0.007 0.000 0.752 22 L CB -0.317 41.753 42.059 0.018 0.000 0.899 22 L HN -0.004 nan 8.230 nan 0.000 0.433 23 E N 0.005 120.207 120.200 0.003 0.000 2.118 23 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 23 E C 0.776 177.370 176.600 -0.009 0.000 0.992 23 E CA 0.978 57.376 56.400 -0.003 0.000 0.804 23 E CB 0.066 29.767 29.700 0.002 0.000 0.741 23 E HN 0.467 nan 8.360 nan 0.000 0.458 27 D N 1.446 121.802 120.400 -0.073 0.000 2.508 27 D HA 0.586 5.226 4.640 -0.001 0.000 0.224 27 D C -0.092 176.124 176.300 -0.140 0.000 1.171 27 D CA 1.135 55.079 54.000 -0.094 0.000 1.006 27 D CB 0.146 40.885 40.800 -0.101 0.000 1.073 27 D HN 1.057 nan 8.370 nan 0.000 0.513 28 T N 0.628 115.120 114.554 -0.103 0.000 2.671 28 T HA 0.696 5.045 4.350 -0.001 0.000 0.300 28 T C -1.493 173.192 174.700 -0.024 0.000 1.238 28 T CA -0.436 61.597 62.100 -0.112 0.000 1.020 28 T CB 0.983 69.807 68.868 -0.075 0.000 1.503 28 T HN 0.261 nan 8.240 nan 0.000 0.497 29 S N 0.073 115.806 115.700 0.055 0.000 2.579 29 S HA 0.426 4.895 4.470 -0.001 0.000 0.272 29 S C 0.416 175.089 174.600 0.121 0.000 1.141 29 S CA -0.192 58.055 58.200 0.079 0.000 0.843 29 S CB 1.536 64.784 63.200 0.080 0.000 1.122 29 S HN 0.805 nan 8.310 nan 0.000 0.468 30 D N 0.981 121.425 120.400 0.075 0.000 2.116 30 D HA -0.236 4.403 4.640 -0.001 0.000 0.193 30 D C 1.560 177.900 176.300 0.066 0.000 0.998 30 D CA 2.192 56.227 54.000 0.059 0.000 0.836 30 D CB -0.118 40.700 40.800 0.030 0.000 0.951 30 D HN 0.747 nan 8.370 nan 0.000 0.449 31 E N -1.057 119.185 120.200 0.070 0.000 2.049 31 E HA -0.230 4.120 4.350 -0.001 0.000 0.198 31 E C 2.026 178.655 176.600 0.049 0.000 1.007 31 E CA 1.243 57.671 56.400 0.048 0.000 0.809 31 E CB -0.488 29.244 29.700 0.054 0.000 0.749 31 E HN 0.540 nan 8.360 nan 0.000 0.450 32 W N 0.991 122.274 121.300 -0.029 0.000 2.335 32 W HA -0.167 4.492 4.660 -0.001 0.000 0.311 32 W C 2.110 178.606 176.519 -0.039 0.000 1.213 32 W CA 1.857 59.182 57.345 -0.034 0.000 1.274 32 W CB -0.222 29.220 29.460 -0.030 0.000 1.148 32 W HN 0.102 nan 8.180 nan 0.000 0.498 33 I N -0.717 120.002 120.570 0.248 0.000 2.179 33 I HA -0.345 3.824 4.170 -0.001 0.000 0.242 33 I C 2.138 178.225 176.117 -0.049 0.000 1.088 33 I CA 1.399 62.778 61.300 0.133 0.000 1.357 33 I CB -1.113 36.963 38.000 0.127 0.000 1.051 33 I HN -0.203 nan 8.210 nan 0.000 0.409 34 V N 0.923 120.807 119.914 -0.049 0.000 2.295 34 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 34 V C 2.755 178.761 176.094 -0.147 0.000 1.049 34 V CA 2.594 64.845 62.300 -0.081 0.000 1.024 34 V CB -1.292 30.499 31.823 -0.054 0.000 0.648 34 V HN 0.660 nan 8.190 nan 0.000 0.447 35 T N -1.521 112.909 114.554 -0.207 0.000 2.788 35 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 35 T C 1.986 176.471 174.700 -0.359 0.000 1.044 35 T CA 1.008 62.948 62.100 -0.266 0.000 1.139 35 T CB -0.241 68.450 68.868 -0.295 0.000 0.867 35 T HN 0.266 nan 8.240 nan 0.000 0.454 36 R N 1.059 121.252 120.500 -0.512 0.000 2.140 36 R HA 0.141 4.480 4.340 -0.001 0.000 0.213 36 R C 2.648 178.766 176.300 -0.304 0.000 1.059 36 R CA 1.640 57.417 56.100 -0.538 0.000 1.000 36 R CB -0.668 29.072 30.300 -0.933 0.000 0.910 36 R HN 0.771 nan 8.270 nan 0.000 0.455 37 T N -5.468 108.961 114.554 -0.208 0.000 2.964 37 T HA 0.235 4.584 4.350 -0.001 0.000 0.250 37 T C 1.365 176.006 174.700 -0.098 0.000 0.982 37 T CA 0.760 62.785 62.100 -0.125 0.000 0.959 37 T CB 0.863 69.679 68.868 -0.087 0.000 1.141 37 T HN 0.266 nan 8.240 nan 0.000 0.494 38 G N 1.770 110.511 108.800 -0.099 0.000 2.199 38 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.254 38 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.254 38 G C 0.000 174.863 174.900 -0.062 0.000 0.982 38 G CA 0.119 45.173 45.100 -0.077 0.000 0.632 38 G HN 0.687 nan 8.290 nan 0.000 0.529 39 I N 0.285 120.821 120.570 -0.056 0.000 2.395 39 I HA 0.448 4.617 4.170 -0.001 0.000 0.289 39 I C 1.520 177.622 176.117 -0.025 0.000 1.023 39 I CA -0.459 60.817 61.300 -0.040 0.000 1.350 39 I CB 1.307 39.283 38.000 -0.040 0.000 1.409 39 I HN 0.061 nan 8.210 nan 0.000 0.507 40 R N 3.079 123.567 120.500 -0.020 0.000 2.310 40 R HA 0.297 4.636 4.340 -0.001 0.000 0.199 40 R C -0.123 176.168 176.300 -0.015 0.000 0.891 40 R CA 0.141 56.232 56.100 -0.016 0.000 1.060 40 R CB 0.670 30.959 30.300 -0.018 0.000 1.188 40 R HN 0.615 nan 8.270 nan 0.000 0.607 41 E N 0.462 120.654 120.200 -0.013 0.000 2.383 41 E HA 0.419 4.768 4.350 -0.001 0.000 0.275 41 E C -1.293 175.303 176.600 -0.007 0.000 0.918 41 E CA -0.864 55.516 56.400 -0.033 0.000 0.764 41 E CB 2.383 32.045 29.700 -0.062 0.000 1.252 41 E HN -0.109 nan 8.360 nan 0.000 0.449 42 R N 0.496 120.974 120.500 -0.037 0.000 2.771 42 R HA 0.446 4.786 4.340 -0.001 0.000 0.274 42 R C -0.831 175.433 176.300 -0.061 0.000 0.987 42 R CA -0.787 55.334 56.100 0.035 0.000 0.908 42 R CB 1.029 31.368 30.300 0.065 0.000 1.213 42 R HN 0.449 nan 8.270 nan 0.000 0.468 43 H N 1.812 120.867 119.070 -0.025 0.000 2.487 43 H HA 0.411 4.966 4.556 -0.001 0.000 0.333 43 H C -0.230 175.084 175.328 -0.023 0.000 1.114 43 H CA -0.447 55.569 56.048 -0.053 0.000 1.310 43 H CB 1.576 31.257 29.762 -0.135 0.000 1.462 43 H HN 0.128 nan 8.280 nan 0.000 0.516 44 I N 1.966 122.581 120.570 0.075 0.000 2.389 44 I HA 0.193 4.363 4.170 -0.001 0.000 0.288 44 I C 0.576 176.733 176.117 0.067 0.000 0.999 44 I CA -0.801 60.536 61.300 0.061 0.000 1.129 44 I CB 1.002 39.024 38.000 0.035 0.000 1.288 44 I HN 0.581 nan 8.210 nan 0.000 0.444 45 A N 5.099 127.964 122.820 0.074 0.000 2.477 45 A HA 0.596 4.915 4.320 -0.001 0.000 0.246 45 A C 0.733 178.363 177.584 0.076 0.000 1.078 45 A CA -0.099 51.991 52.037 0.088 0.000 0.770 45 A CB 0.182 19.238 19.000 0.093 0.000 1.011 45 A HN 0.904 nan 8.150 nan 0.000 0.494 46 A N 3.935 126.807 122.820 0.087 0.000 2.386 46 A HA 0.513 4.832 4.320 -0.001 0.000 0.246 46 A C -1.142 176.476 177.584 0.056 0.000 1.089 46 A CA -0.833 51.244 52.037 0.067 0.000 0.790 46 A CB -0.417 18.627 19.000 0.073 0.000 1.042 46 A HN 0.618 nan 8.150 nan 0.000 0.497 47 P HA -0.129 nan 4.420 nan 0.000 0.219 47 P C 0.660 177.979 177.300 0.033 0.000 1.146 47 P CA 1.554 64.675 63.100 0.034 0.000 0.808 47 P CB -0.064 31.652 31.700 0.026 0.000 0.779 48 N N -0.872 117.848 118.700 0.034 0.000 2.270 48 N HA -0.007 4.732 4.740 -0.001 0.000 0.198 48 N C -0.006 175.525 175.510 0.035 0.000 1.117 48 N CA 0.147 53.214 53.050 0.028 0.000 0.845 48 N CB -0.325 38.174 38.487 0.020 0.000 0.980 48 N HN 0.168 nan 8.380 nan 0.000 0.486 49 E N 0.065 120.297 120.200 0.053 0.000 2.202 49 E HA 0.398 4.747 4.350 -0.001 0.000 0.272 49 E C -0.285 176.356 176.600 0.068 0.000 0.951 49 E CA -0.643 55.799 56.400 0.070 0.000 0.813 49 E CB 1.607 31.376 29.700 0.115 0.000 1.151 49 E HN 0.389 nan 8.360 nan 0.000 0.398 50 T N -2.480 112.116 114.554 0.070 0.000 2.831 50 T HA 0.231 4.581 4.350 -0.001 0.000 0.287 50 T C 0.930 175.680 174.700 0.083 0.000 1.070 50 T CA -0.759 61.382 62.100 0.068 0.000 1.010 50 T CB 0.845 69.750 68.868 0.062 0.000 1.264 50 T HN 0.118 nan 8.240 nan 0.000 0.532 51 V N 1.110 121.071 119.914 0.078 0.000 2.392 51 V HA -0.144 3.975 4.120 -0.001 0.000 0.249 51 V C 2.872 179.020 176.094 0.091 0.000 1.059 51 V CA 2.530 64.881 62.300 0.085 0.000 1.051 51 V CB -1.000 30.869 31.823 0.076 0.000 0.658 51 V HN 0.989 nan 8.190 nan 0.000 0.455 52 S N -0.421 115.329 115.700 0.083 0.000 2.371 52 S HA -0.086 4.384 4.470 -0.001 0.000 0.224 52 S C 1.313 175.969 174.600 0.094 0.000 1.029 52 S CA 1.196 59.446 58.200 0.083 0.000 0.978 52 S CB -0.306 62.931 63.200 0.062 0.000 0.833 52 S HN 0.857 nan 8.310 nan 0.000 0.466 56 F N 2.428 122.365 119.950 -0.021 0.000 2.134 56 F HA 0.107 4.633 4.527 -0.001 0.000 0.299 56 F C 2.395 178.158 175.800 -0.062 0.000 1.097 56 F CA 2.212 60.189 58.000 -0.039 0.000 1.264 56 F CB 0.269 39.239 39.000 -0.051 0.000 1.001 56 F HN 0.059 nan 8.300 nan 0.000 0.479 57 E N 0.998 121.079 120.200 -0.198 0.000 2.047 57 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 57 E C 2.487 178.949 176.600 -0.231 0.000 0.987 57 E CA 1.175 57.370 56.400 -0.343 0.000 0.799 57 E CB -0.983 28.475 29.700 -0.404 0.000 0.752 57 E HN 0.518 nan 8.360 nan 0.000 0.449 58 A N 1.820 124.590 122.820 -0.084 0.000 1.883 58 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 58 A C 2.471 180.000 177.584 -0.092 0.000 1.186 58 A CA 2.327 54.340 52.037 -0.041 0.000 0.624 58 A CB -0.722 18.286 19.000 0.013 0.000 0.822 58 A HN 0.274 nan 8.150 nan 0.000 0.444 59 A N -1.056 121.693 122.820 -0.118 0.000 1.883 59 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 59 A C 2.319 179.788 177.584 -0.193 0.000 1.186 59 A CA 2.444 54.410 52.037 -0.119 0.000 0.624 59 A CB -1.431 17.515 19.000 -0.090 0.000 0.822 59 A HN 0.441 nan 8.150 nan 0.000 0.444 60 T N -0.276 114.059 114.554 -0.365 0.000 2.720 60 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 60 T C 2.055 176.632 174.700 -0.204 0.000 1.037 60 T CA 1.800 63.683 62.100 -0.362 0.000 1.144 60 T CB -0.257 68.258 68.868 -0.588 0.000 0.864 60 T HN 0.555 nan 8.240 nan 0.000 0.444 61 R N 0.927 121.324 120.500 -0.172 0.000 2.075 61 R HA 0.094 4.433 4.340 -0.001 0.000 0.232 61 R C 2.834 179.090 176.300 -0.074 0.000 1.126 61 R CA 1.207 57.246 56.100 -0.101 0.000 0.963 61 R CB -0.456 29.800 30.300 -0.073 0.000 0.858 61 R HN 0.348 nan 8.270 nan 0.000 0.435 62 A N 1.184 123.965 122.820 -0.066 0.000 1.933 62 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 62 A C 2.139 179.698 177.584 -0.043 0.000 1.175 62 A CA 1.221 53.237 52.037 -0.034 0.000 0.628 62 A CB -0.462 18.532 19.000 -0.009 0.000 0.814 62 A HN 0.186 nan 8.150 nan 0.000 0.444 63 I N -0.187 120.341 120.570 -0.070 0.000 2.315 63 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 63 I C 1.284 177.355 176.117 -0.077 0.000 1.117 63 I CA 0.490 61.741 61.300 -0.082 0.000 1.404 63 I CB -0.400 37.542 38.000 -0.097 0.000 1.071 63 I HN 0.411 nan 8.210 nan 0.000 0.419 67 G N 0.469 109.231 108.800 -0.063 0.000 2.153 67 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.252 67 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.252 67 G C 0.328 175.169 174.900 -0.098 0.000 0.994 67 G CA 0.934 45.998 45.100 -0.061 0.000 0.698 67 G HN 1.900 nan 8.290 nan 0.000 0.521 68 I N -3.423 117.045 120.570 -0.169 0.000 2.924 68 I HA 0.852 5.021 4.170 -0.001 0.000 0.316 68 I C 0.081 176.096 176.117 -0.171 0.000 1.014 68 I CA -1.435 59.716 61.300 -0.248 0.000 1.106 68 I CB 1.053 38.716 38.000 -0.562 0.000 1.311 68 I HN -0.157 nan 8.210 nan 0.000 0.502 69 E N 2.242 122.354 120.200 -0.147 0.000 2.331 69 E HA 0.182 4.531 4.350 -0.001 0.000 0.272 69 E C 0.287 176.835 176.600 -0.088 0.000 1.036 69 E CA -0.343 56.006 56.400 -0.086 0.000 0.864 69 E CB 1.495 31.167 29.700 -0.046 0.000 1.035 69 E HN 0.554 nan 8.360 nan 0.000 0.408 70 K N 1.150 121.518 120.400 -0.054 0.000 2.113 70 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 70 K C 1.182 177.773 176.600 -0.015 0.000 1.047 70 K CA 1.222 57.489 56.287 -0.034 0.000 0.928 70 K CB 0.079 32.574 32.500 -0.007 0.000 0.716 70 K HN 0.350 nan 8.250 nan 0.000 0.446 71 D N 1.115 121.510 120.400 -0.007 0.000 2.228 71 D HA -0.166 4.474 4.640 -0.001 0.000 0.203 71 D C 1.606 177.921 176.300 0.026 0.000 0.988 71 D CA 1.211 55.217 54.000 0.009 0.000 0.864 71 D CB 0.087 40.891 40.800 0.008 0.000 0.928 71 D HN 0.314 nan 8.370 nan 0.000 0.469 72 Q N -0.599 119.213 119.800 0.020 0.000 2.424 72 Q HA 0.112 4.452 4.340 -0.001 0.000 0.204 72 Q C 0.516 176.608 176.000 0.154 0.000 0.933 72 Q CA -0.072 55.787 55.803 0.094 0.000 0.929 72 Q CB 0.746 29.514 28.738 0.049 0.000 1.037 72 Q HN 0.327 nan 8.270 nan 0.000 0.511 73 I N 0.969 121.581 120.570 0.070 0.000 2.598 73 I HA -0.042 4.127 4.170 -0.001 0.000 0.284 73 I C 1.185 177.349 176.117 0.078 0.000 1.140 73 I CA 0.230 61.583 61.300 0.088 0.000 1.420 73 I CB 0.958 38.978 38.000 0.034 0.000 1.387 73 I HN 0.125 nan 8.210 nan 0.000 0.553 74 G N 6.760 115.611 108.800 0.085 0.000 3.159 74 G HA2 0.358 4.317 3.960 -0.001 0.000 0.232 74 G HA3 0.358 4.317 3.960 -0.001 0.000 0.232 74 G C -0.244 174.652 174.900 -0.007 0.000 1.116 74 G CA 0.156 45.279 45.100 0.038 0.000 0.767 74 G HN 0.414 nan 8.290 nan 0.000 0.547 75 L N 0.142 121.359 121.223 -0.009 0.000 2.611 75 L HA 0.590 4.929 4.340 -0.001 0.000 0.260 75 L C -1.988 174.848 176.870 -0.057 0.000 0.924 75 L CA -0.795 54.010 54.840 -0.058 0.000 0.901 75 L CB 1.738 43.726 42.059 -0.119 0.000 1.369 75 L HN -0.039 nan 8.230 nan 0.000 0.415 76 I N 5.351 125.871 120.570 -0.083 0.000 2.418 76 I HA 0.623 4.792 4.170 -0.001 0.000 0.287 76 I C -0.932 175.034 176.117 -0.252 0.000 1.008 76 I CA -0.931 60.307 61.300 -0.103 0.000 1.104 76 I CB 1.983 39.954 38.000 -0.047 0.000 1.264 76 I HN 0.327 nan 8.210 nan 0.000 0.438 77 V N 7.048 126.793 119.914 -0.281 0.000 2.487 77 V HA 0.432 4.551 4.120 -0.001 0.000 0.298 77 V C -0.186 175.765 176.094 -0.238 0.000 1.028 77 V CA -0.727 61.282 62.300 -0.485 0.000 0.860 77 V CB 2.172 33.681 31.823 -0.524 0.000 0.991 77 V HN 0.378 nan 8.190 nan 0.000 0.427 78 V N 3.793 123.590 119.914 -0.195 0.000 2.417 78 V HA 0.724 4.843 4.120 -0.001 0.000 0.291 78 V C 0.465 176.552 176.094 -0.012 0.000 1.024 78 V CA -0.545 61.728 62.300 -0.046 0.000 0.861 78 V CB 1.775 33.598 31.823 -0.001 0.000 0.985 78 V HN 0.990 nan 8.190 nan 0.000 0.436 79 A N 3.736 126.588 122.820 0.054 0.000 2.269 79 A HA 0.774 5.094 4.320 -0.001 0.000 0.302 79 A C 0.056 177.695 177.584 0.092 0.000 1.266 79 A CA -0.172 51.913 52.037 0.080 0.000 0.894 79 A CB 0.832 19.915 19.000 0.137 0.000 1.147 79 A HN 0.850 nan 8.150 nan 0.000 0.537 80 T N 0.347 114.942 114.554 0.068 0.000 2.886 80 T HA 0.534 4.883 4.350 -0.001 0.000 0.330 80 T C 0.102 174.831 174.700 0.048 0.000 1.488 80 T CA 0.321 62.461 62.100 0.066 0.000 1.054 80 T CB 1.235 70.144 68.868 0.068 0.000 1.348 80 T HN 1.058 nan 8.240 nan 0.000 0.489 81 T N -0.525 114.052 114.554 0.039 0.000 3.275 81 T HA 0.317 4.666 4.350 -0.001 0.000 0.298 81 T C 0.666 175.376 174.700 0.017 0.000 0.988 81 T CA 0.297 62.411 62.100 0.023 0.000 0.936 81 T CB -0.244 68.630 68.868 0.010 0.000 1.159 81 T HN 0.709 nan 8.240 nan 0.000 0.519 82 S N -0.063 115.653 115.700 0.027 0.000 3.073 82 S HA 0.696 5.165 4.470 -0.001 0.000 0.252 82 S C 0.579 175.195 174.600 0.027 0.000 0.953 82 S CA -0.354 57.858 58.200 0.019 0.000 1.105 82 S CB -0.023 63.187 63.200 0.017 0.000 1.070 82 S HN 0.681 nan 8.310 nan 0.000 0.574 83 A N 1.910 124.753 122.820 0.037 0.000 2.425 83 A HA 0.535 4.854 4.320 -0.001 0.000 0.242 83 A C 1.663 179.262 177.584 0.027 0.000 1.077 83 A CA 0.281 52.349 52.037 0.052 0.000 0.781 83 A CB 0.031 19.075 19.000 0.074 0.000 1.020 83 A HN 0.698 nan 8.150 nan 0.000 0.494 84 T N -0.733 113.847 114.554 0.042 0.000 2.904 84 T HA -0.012 4.338 4.350 -0.001 0.000 0.267 84 T C 0.689 175.260 174.700 -0.216 0.000 1.059 84 T CA 1.388 63.454 62.100 -0.055 0.000 1.137 84 T CB -0.384 68.494 68.868 0.016 0.000 0.879 84 T HN 0.671 nan 8.240 nan 0.000 0.467 85 H N -0.809 118.250 119.070 -0.019 0.000 2.622 85 H HA 0.663 5.218 4.556 -0.001 0.000 0.363 85 H C 1.077 176.383 175.328 -0.036 0.000 1.151 85 H CA -0.359 55.657 56.048 -0.052 0.000 1.184 85 H CB 2.185 31.917 29.762 -0.050 0.000 1.643 85 H HN 0.197 nan 8.280 nan 0.000 0.531 86 A N 3.210 126.035 122.820 0.008 0.000 1.897 86 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 86 A C 0.355 178.044 177.584 0.176 0.000 1.181 86 A CA 1.101 53.162 52.037 0.039 0.000 0.620 86 A CB -0.312 18.666 19.000 -0.036 0.000 0.821 86 A HN 0.545 nan 8.150 nan 0.000 0.443 87 F N -1.733 118.285 119.950 0.112 0.000 2.787 87 F HA 0.652 5.178 4.527 -0.001 0.000 0.340 87 F C -3.343 172.480 175.800 0.038 0.000 1.232 87 F CA -2.671 55.373 58.000 0.074 0.000 1.051 87 F CB 0.998 40.025 39.000 0.045 0.000 1.330 87 F HN -0.167 nan 8.300 nan 0.000 0.522 88 P HA 0.306 nan 4.420 nan 0.000 0.292 88 P C -0.390 176.995 177.300 0.141 0.000 1.283 88 P CA -0.355 62.832 63.100 0.144 0.000 0.835 88 P CB 1.953 33.663 31.700 0.017 0.000 1.017 89 S N 1.376 117.167 115.700 0.152 0.000 2.596 89 S HA 0.229 4.698 4.470 -0.001 0.000 0.260 89 S C 1.535 176.194 174.600 0.097 0.000 1.336 89 S CA 0.044 58.326 58.200 0.136 0.000 0.993 89 S CB 0.168 63.451 63.200 0.139 0.000 0.923 89 S HN 0.538 nan 8.310 nan 0.000 0.567 90 A N 1.149 124.024 122.820 0.091 0.000 1.930 90 A HA 0.185 4.504 4.320 -0.001 0.000 0.217 90 A C 2.394 180.014 177.584 0.060 0.000 1.175 90 A CA 1.620 53.702 52.037 0.075 0.000 0.627 90 A CB -1.669 17.377 19.000 0.076 0.000 0.815 90 A HN 1.304 nan 8.150 nan 0.000 0.443 91 A N -0.971 121.879 122.820 0.050 0.000 1.902 91 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 91 A C 2.296 179.904 177.584 0.039 0.000 1.181 91 A CA 1.734 53.788 52.037 0.028 0.000 0.623 91 A CB -1.255 17.740 19.000 -0.008 0.000 0.818 91 A HN 0.587 nan 8.150 nan 0.000 0.443 92 C N -0.992 118.338 119.300 0.051 0.000 2.440 92 C HA -0.097 4.362 4.460 -0.001 0.000 0.278 92 C C 2.922 177.927 174.990 0.025 0.000 1.295 92 C CA 1.139 60.181 59.018 0.040 0.000 1.738 92 C CB -1.330 26.438 27.740 0.046 0.000 1.987 92 C HN 0.675 nan 8.230 nan 0.000 0.492 93 Q N 0.285 120.100 119.800 0.024 0.000 2.050 93 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 93 Q C 2.107 178.114 176.000 0.012 0.000 0.980 93 Q CA 1.407 57.211 55.803 0.003 0.000 0.840 93 Q CB -0.187 28.555 28.738 0.007 0.000 0.898 93 Q HN 0.674 nan 8.270 nan 0.000 0.424 94 I N 0.702 121.301 120.570 0.048 0.000 2.226 94 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 94 I C 2.709 178.883 176.117 0.096 0.000 1.100 94 I CA 1.140 62.499 61.300 0.099 0.000 1.374 94 I CB -0.324 37.744 38.000 0.113 0.000 1.057 94 I HN 0.335 nan 8.210 nan 0.000 0.413 95 Q N 0.556 120.391 119.800 0.058 0.000 2.077 95 Q HA -0.193 4.146 4.340 -0.001 0.000 0.206 95 Q C 1.571 177.593 176.000 0.036 0.000 0.989 95 Q CA 1.569 57.400 55.803 0.047 0.000 0.853 95 Q CB 0.019 28.776 28.738 0.031 0.000 0.907 95 Q HN 0.427 nan 8.270 nan 0.000 0.418 99 G N 2.263 111.095 108.800 0.054 0.000 2.182 99 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.248 99 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.248 99 G C 0.014 174.929 174.900 0.025 0.000 1.042 99 G CA 0.591 45.708 45.100 0.028 0.000 0.775 99 G HN 0.491 nan 8.290 nan 0.000 0.501 100 I N -3.057 117.529 120.570 0.027 0.000 2.846 100 I HA 0.972 5.141 4.170 -0.001 0.000 0.307 100 I C -0.300 175.827 176.117 0.017 0.000 1.053 100 I CA -1.455 59.858 61.300 0.022 0.000 1.050 100 I CB 2.446 40.461 38.000 0.025 0.000 1.239 100 I HN 0.162 nan 8.210 nan 0.000 0.439 101 K N 2.205 122.613 120.400 0.014 0.000 2.527 101 K HA 0.718 5.038 4.320 -0.001 0.000 0.260 101 K C -0.002 176.604 176.600 0.010 0.000 0.937 101 K CA -0.370 55.923 56.287 0.010 0.000 0.826 101 K CB 2.175 34.679 32.500 0.006 0.000 1.359 101 K HN 1.066 nan 8.250 nan 0.000 0.434 102 G N 0.490 109.295 108.800 0.008 0.000 2.493 102 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.206 102 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.206 102 G C 0.398 175.301 174.900 0.006 0.000 1.109 102 G CA -0.224 44.880 45.100 0.006 0.000 0.689 102 G HN 1.277 nan 8.290 nan 0.000 0.516 103 C N 3.153 122.459 119.300 0.009 0.000 2.679 103 C HA 0.619 5.078 4.460 -0.001 0.000 0.417 103 C C -0.967 174.028 174.990 0.008 0.000 1.302 103 C CA -1.326 57.695 59.018 0.005 0.000 1.973 103 C CB 0.646 28.390 27.740 0.007 0.000 2.715 103 C HN 0.591 nan 8.230 nan 0.000 0.628 104 P HA 0.375 nan 4.420 nan 0.000 0.266 104 P C -0.484 176.860 177.300 0.073 0.000 1.195 104 P CA 0.722 63.845 63.100 0.037 0.000 0.768 104 P CB 0.638 32.343 31.700 0.007 0.000 0.838 105 A N 3.266 126.169 122.820 0.139 0.000 2.437 105 A HA 0.779 5.098 4.320 -0.001 0.000 0.293 105 A C -1.067 176.662 177.584 0.242 0.000 1.038 105 A CA -0.515 51.586 52.037 0.107 0.000 0.708 105 A CB 0.830 19.860 19.000 0.051 0.000 1.251 105 A HN 0.528 nan 8.150 nan 0.000 0.409 106 F N -0.261 119.690 119.950 0.003 0.000 2.713 106 F HA 0.773 5.299 4.527 -0.001 0.000 0.311 106 F C -1.514 174.307 175.800 0.035 0.000 1.141 106 F CA -1.117 56.895 58.000 0.019 0.000 0.939 106 F CB 0.861 39.868 39.000 0.011 0.000 1.325 106 F HN 0.330 nan 8.300 nan 0.000 0.453 107 D N 1.333 121.854 120.400 0.201 0.000 2.217 107 D HA 0.633 5.273 4.640 -0.001 0.000 0.248 107 D C -0.912 175.501 176.300 0.187 0.000 1.008 107 D CA -0.365 53.693 54.000 0.096 0.000 0.914 107 D CB 2.511 43.372 40.800 0.101 0.000 1.182 107 D HN 0.495 nan 8.370 nan 0.000 0.451 108 V N 0.646 120.619 119.914 0.098 0.000 2.604 108 V HA 0.688 4.808 4.120 -0.001 0.000 0.305 108 V C -0.442 175.687 176.094 0.057 0.000 1.043 108 V CA -0.822 61.553 62.300 0.126 0.000 0.888 108 V CB 1.807 33.705 31.823 0.125 0.000 0.995 108 V HN 0.710 nan 8.190 nan 0.000 0.429 109 A N 3.720 126.555 122.820 0.026 0.000 2.267 109 A HA 0.830 5.150 4.320 -0.001 0.000 0.315 109 A C 0.261 177.765 177.584 -0.134 0.000 1.297 109 A CA 0.157 52.178 52.037 -0.026 0.000 0.865 109 A CB 1.062 20.060 19.000 -0.004 0.000 1.165 109 A HN 1.482 nan 8.150 nan 0.000 0.513 110 A N 2.258 124.968 122.820 -0.183 0.000 2.579 110 A HA 0.688 5.008 4.320 -0.001 0.000 0.254 110 A C 0.862 178.325 177.584 -0.201 0.000 0.873 110 A CA 0.932 52.746 52.037 -0.372 0.000 1.106 110 A CB -1.089 17.357 19.000 -0.922 0.000 1.222 110 A HN 2.768 nan 8.150 nan 0.000 0.470 111 A N -1.129 121.638 122.820 -0.089 0.000 5.584 111 A HA -0.361 3.958 4.320 -0.001 0.000 0.303 111 A C 1.705 179.282 177.584 -0.012 0.000 1.923 111 A CA 1.356 53.376 52.037 -0.029 0.000 0.717 111 A CB -2.004 16.988 19.000 -0.015 0.000 1.281 111 A HN 1.449 nan 8.150 nan 0.000 0.379 112 C N -0.084 119.206 119.300 -0.016 0.000 2.437 112 C HA 0.293 4.752 4.460 -0.001 0.000 0.283 112 C C 2.802 177.686 174.990 -0.177 0.000 1.424 112 C CA 1.232 60.197 59.018 -0.088 0.000 1.782 112 C CB -1.859 25.787 27.740 -0.157 0.000 1.833 112 C HN 1.404 nan 8.230 nan 0.000 0.532 113 A N 0.681 123.453 122.820 -0.081 0.000 2.307 113 A HA 0.400 4.720 4.320 -0.001 0.000 0.218 113 A C 2.147 179.821 177.584 0.151 0.000 1.228 113 A CA 0.898 52.970 52.037 0.059 0.000 0.857 113 A CB -0.629 18.447 19.000 0.127 0.000 0.897 113 A HN 0.503 nan 8.150 nan 0.000 0.495 114 G N -0.018 108.828 108.800 0.075 0.000 2.476 114 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 114 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 114 G C 1.349 176.369 174.900 0.201 0.000 1.164 114 G CA 1.361 46.523 45.100 0.102 0.000 0.768 114 G HN 0.518 nan 8.290 nan 0.000 0.560 115 F N 2.609 122.626 119.950 0.111 0.000 2.126 115 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 115 F C 3.107 178.985 175.800 0.129 0.000 1.096 115 F CA 2.405 60.472 58.000 0.111 0.000 1.255 115 F CB -0.600 38.467 39.000 0.113 0.000 0.997 115 F HN 0.261 nan 8.300 nan 0.000 0.479 116 T N -2.256 112.416 114.554 0.197 0.000 2.788 116 T HA -0.273 4.076 4.350 -0.001 0.000 0.268 116 T C 1.866 176.562 174.700 -0.008 0.000 1.044 116 T CA 1.687 63.839 62.100 0.088 0.000 1.139 116 T CB -1.202 67.772 68.868 0.177 0.000 0.867 116 T HN 0.365 nan 8.240 nan 0.000 0.454 117 Y N 1.975 122.238 120.300 -0.061 0.000 2.200 117 Y HA 0.233 4.783 4.550 -0.001 0.000 0.290 117 Y C 3.092 178.933 175.900 -0.098 0.000 1.137 117 Y CA 0.711 58.770 58.100 -0.068 0.000 1.163 117 Y CB -0.937 37.504 38.460 -0.030 0.000 0.988 117 Y HN 0.342 nan 8.280 nan 0.000 0.518 118 A N -0.501 122.322 122.820 0.005 0.000 1.898 118 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 118 A C 2.183 179.637 177.584 -0.216 0.000 1.181 118 A CA 1.545 53.518 52.037 -0.107 0.000 0.620 118 A CB -1.082 17.825 19.000 -0.155 0.000 0.819 118 A HN 0.424 nan 8.150 nan 0.000 0.442 119 L N -0.186 120.796 121.223 -0.401 0.000 2.017 119 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 119 L C 2.647 179.409 176.870 -0.179 0.000 1.073 119 L CA 2.543 57.161 54.840 -0.369 0.000 0.745 119 L CB -0.704 41.056 42.059 -0.499 0.000 0.894 119 L HN 0.361 nan 8.230 nan 0.000 0.432 120 S N -1.399 114.202 115.700 -0.165 0.000 2.359 120 S HA -0.183 4.286 4.470 -0.001 0.000 0.224 120 S C 2.002 176.549 174.600 -0.088 0.000 1.035 120 S CA 1.632 59.744 58.200 -0.146 0.000 1.018 120 S CB -0.480 62.589 63.200 -0.219 0.000 0.876 120 S HN 0.309 nan 8.310 nan 0.000 0.448 121 V N 2.229 122.124 119.914 -0.032 0.000 2.255 121 V HA -0.212 3.908 4.120 -0.001 0.000 0.247 121 V C 2.909 179.103 176.094 0.166 0.000 1.051 121 V CA 2.034 64.386 62.300 0.086 0.000 1.018 121 V CB -1.458 30.486 31.823 0.201 0.000 0.641 121 V HN 0.644 nan 8.190 nan 0.000 0.445 122 A N -0.147 122.741 122.820 0.114 0.000 1.908 122 A HA -0.314 4.005 4.320 -0.001 0.000 0.218 122 A C 2.054 179.699 177.584 0.101 0.000 1.181 122 A CA 2.181 54.297 52.037 0.132 0.000 0.627 122 A CB -0.787 18.220 19.000 0.010 0.000 0.818 122 A HN 0.608 nan 8.150 nan 0.000 0.445 123 D N -0.769 119.640 120.400 0.016 0.000 2.149 123 D HA -0.182 4.457 4.640 -0.001 0.000 0.198 123 D C 2.045 178.327 176.300 -0.029 0.000 0.990 123 D CA 1.581 55.573 54.000 -0.014 0.000 0.839 123 D CB -0.075 40.692 40.800 -0.054 0.000 0.948 123 D HN 0.370 nan 8.370 nan 0.000 0.460 124 Q N -0.688 119.077 119.800 -0.059 0.000 2.084 124 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 124 Q C 2.292 178.201 176.000 -0.153 0.000 0.978 124 Q CA 1.217 56.930 55.803 -0.150 0.000 0.844 124 Q CB -0.863 27.725 28.738 -0.250 0.000 0.898 124 Q HN 0.571 nan 8.270 nan 0.000 0.426 125 Y N -0.026 120.258 120.300 -0.026 0.000 2.263 125 Y HA -0.128 4.421 4.550 -0.002 0.000 0.292 125 Y C 2.451 178.330 175.900 -0.035 0.000 1.130 125 Y CA 0.703 58.792 58.100 -0.018 0.000 1.179 125 Y CB 0.020 38.488 38.460 0.013 0.000 0.998 125 Y HN -0.128 nan 8.280 nan 0.000 0.532 126 V N 1.104 121.087 119.914 0.115 0.000 2.323 126 V HA -0.268 3.851 4.120 -0.001 0.000 0.244 126 V C 2.260 178.341 176.094 -0.022 0.000 1.041 126 V CA 2.146 64.465 62.300 0.033 0.000 1.025 126 V CB -0.599 31.237 31.823 0.022 0.000 0.656 126 V HN 0.434 nan 8.190 nan 0.000 0.451 127 K N 1.477 121.849 120.400 -0.047 0.000 2.283 127 K HA -0.131 4.188 4.320 -0.001 0.000 0.202 127 K C 1.922 178.448 176.600 -0.123 0.000 1.048 127 K CA 1.808 58.029 56.287 -0.111 0.000 0.948 127 K CB -0.433 31.983 32.500 -0.141 0.000 0.742 127 K HN 0.560 nan 8.250 nan 0.000 0.458 128 S N -0.293 115.351 115.700 -0.093 0.000 2.603 128 S HA 0.177 4.646 4.470 -0.001 0.000 0.220 128 S C 1.383 175.948 174.600 -0.058 0.000 0.967 128 S CA 0.200 58.347 58.200 -0.088 0.000 0.920 128 S CB -0.086 63.056 63.200 -0.096 0.000 0.773 128 S HN 0.642 nan 8.310 nan 0.000 0.529 129 G N 0.445 109.218 108.800 -0.045 0.000 2.143 129 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.249 129 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.249 129 G C 0.877 175.773 174.900 -0.007 0.000 0.981 129 G CA 0.136 45.215 45.100 -0.036 0.000 0.665 129 G HN 1.104 nan 8.290 nan 0.000 0.528 130 A N -0.938 121.903 122.820 0.034 0.000 1.898 130 A HA 0.554 4.873 4.320 -0.001 0.000 0.214 130 A C 1.496 179.110 177.584 0.050 0.000 1.183 130 A CA 2.257 54.337 52.037 0.072 0.000 0.622 130 A CB -0.106 19.007 19.000 0.188 0.000 0.824 130 A HN 1.963 nan 8.150 nan 0.000 0.444 131 V N -2.867 117.076 119.914 0.049 0.000 2.656 131 V HA 0.546 4.665 4.120 -0.001 0.000 0.307 131 V C 0.516 176.584 176.094 -0.043 0.000 1.051 131 V CA -0.386 61.920 62.300 0.010 0.000 0.893 131 V CB 1.692 33.524 31.823 0.015 0.000 0.999 131 V HN 0.382 nan 8.190 nan 0.000 0.426 132 K N 3.171 123.509 120.400 -0.105 0.000 2.076 132 K HA 0.175 4.494 4.320 -0.001 0.000 0.204 132 K C -0.393 175.943 176.600 -0.439 0.000 1.051 132 K CA 0.886 56.992 56.287 -0.301 0.000 0.949 132 K CB 0.070 32.338 32.500 -0.387 0.000 0.726 132 K HN 0.772 nan 8.250 nan 0.000 0.443 133 Y N -0.464 119.845 120.300 0.013 0.000 2.425 133 Y HA 0.552 5.101 4.550 -0.001 0.000 0.344 133 Y C -0.587 175.316 175.900 0.005 0.000 0.969 133 Y CA -1.325 56.782 58.100 0.012 0.000 1.052 133 Y CB 2.333 40.799 38.460 0.010 0.000 1.215 133 Y HN -0.009 nan 8.280 nan 0.000 0.451 134 A N 3.835 126.757 122.820 0.170 0.000 2.414 134 A HA 0.729 5.048 4.320 -0.001 0.000 0.306 134 A C -1.922 175.703 177.584 0.068 0.000 1.054 134 A CA -0.768 51.318 52.037 0.082 0.000 0.724 134 A CB 1.507 20.535 19.000 0.046 0.000 1.267 134 A HN 0.805 nan 8.150 nan 0.000 0.418 135 L N 2.901 124.142 121.223 0.029 0.000 2.296 135 L HA 0.685 5.025 4.340 -0.001 0.000 0.286 135 L C -1.399 175.476 176.870 0.009 0.000 1.023 135 L CA -0.660 54.197 54.840 0.027 0.000 0.812 135 L CB 1.488 43.555 42.059 0.013 0.000 1.223 135 L HN 0.483 nan 8.230 nan 0.000 0.421 136 V N 5.789 125.734 119.914 0.052 0.000 2.444 136 V HA 0.442 4.561 4.120 -0.001 0.000 0.294 136 V C -0.241 175.976 176.094 0.206 0.000 1.022 136 V CA -0.562 61.766 62.300 0.047 0.000 0.850 136 V CB 2.023 33.821 31.823 -0.042 0.000 0.992 136 V HN 0.475 nan 8.190 nan 0.000 0.426 137 V N 3.182 123.198 119.914 0.170 0.000 2.628 137 V HA 0.831 4.950 4.120 -0.001 0.000 0.306 137 V C 0.562 176.829 176.094 0.287 0.000 1.045 137 V CA -0.414 62.015 62.300 0.215 0.000 0.905 137 V CB 2.173 34.059 31.823 0.106 0.000 0.997 137 V HN 0.936 nan 8.190 nan 0.000 0.436 138 G N 1.494 110.469 108.800 0.292 0.000 2.502 138 G HA2 0.571 4.530 3.960 -0.001 0.000 0.311 138 G HA3 0.571 4.530 3.960 -0.001 0.000 0.311 138 G C -0.723 174.253 174.900 0.127 0.000 1.270 138 G CA -0.344 44.910 45.100 0.257 0.000 0.948 138 G HN 0.705 nan 8.290 nan 0.000 0.487 139 S N 1.991 117.762 115.700 0.118 0.000 2.614 139 S HA 0.625 5.094 4.470 -0.001 0.000 0.275 139 S C -1.935 172.721 174.600 0.093 0.000 1.161 139 S CA -0.773 57.485 58.200 0.096 0.000 0.969 139 S CB 1.783 65.040 63.200 0.095 0.000 1.059 139 S HN 0.494 nan 8.310 nan 0.000 0.482 140 D N 1.962 122.416 120.400 0.090 0.000 2.753 140 D HA 0.354 4.993 4.640 -0.001 0.000 0.224 140 D C -0.419 175.930 176.300 0.080 0.000 1.213 140 D CA -0.305 53.745 54.000 0.084 0.000 0.833 140 D CB 2.258 43.117 40.800 0.098 0.000 1.607 140 D HN 0.521 nan 8.370 nan 0.000 0.463 141 V N 0.667 120.619 119.914 0.064 0.000 2.737 141 V HA 0.284 4.403 4.120 -0.001 0.000 0.320 141 V C 1.481 177.601 176.094 0.042 0.000 1.174 141 V CA -0.424 61.913 62.300 0.062 0.000 1.355 141 V CB -0.221 31.636 31.823 0.057 0.000 1.558 141 V HN 0.487 nan 8.190 nan 0.000 0.618 142 L N 0.869 122.117 121.223 0.041 0.000 2.265 142 L HA -0.044 4.295 4.340 -0.001 0.000 0.215 142 L C 2.807 179.662 176.870 -0.025 0.000 1.117 142 L CA 1.685 56.491 54.840 -0.056 0.000 0.782 142 L CB -0.572 41.369 42.059 -0.198 0.000 0.914 142 L HN 0.629 nan 8.230 nan 0.000 0.441 143 A N 0.301 123.179 122.820 0.096 0.000 1.972 143 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 143 A C 2.446 180.066 177.584 0.060 0.000 1.169 143 A CA 1.416 53.523 52.037 0.116 0.000 0.635 143 A CB -0.519 18.559 19.000 0.130 0.000 0.810 143 A HN 0.339 nan 8.150 nan 0.000 0.446 144 R N -0.123 120.407 120.500 0.049 0.000 2.189 144 R HA -0.110 4.229 4.340 -0.001 0.000 0.223 144 R C 1.983 178.309 176.300 0.044 0.000 1.092 144 R CA 1.836 57.962 56.100 0.043 0.000 0.989 144 R CB -0.313 30.011 30.300 0.041 0.000 0.876 144 R HN 0.647 nan 8.270 nan 0.000 0.457 145 T N -2.771 111.796 114.554 0.022 0.000 3.081 145 T HA 0.128 4.477 4.350 -0.001 0.000 0.255 145 T C 0.844 175.587 174.700 0.072 0.000 1.113 145 T CA -0.238 61.886 62.100 0.040 0.000 1.082 145 T CB -0.323 68.530 68.868 -0.024 0.000 0.939 145 T HN 0.089 nan 8.240 nan 0.000 0.506 146 C N 3.015 122.317 119.300 0.004 0.000 2.605 146 C HA 0.446 4.905 4.460 -0.001 0.000 0.404 146 C C 0.696 175.545 174.990 -0.236 0.000 1.284 146 C CA -0.953 58.035 59.018 -0.049 0.000 2.199 146 C CB 0.298 28.042 27.740 0.007 0.000 2.647 146 C HN 0.546 nan 8.230 nan 0.000 0.604 147 D N 3.628 123.751 120.400 -0.462 0.000 2.371 147 D HA 0.090 4.729 4.640 -0.001 0.000 0.256 147 D C -0.968 175.160 176.300 -0.287 0.000 1.193 147 D CA -1.750 51.785 54.000 -0.774 0.000 0.881 147 D CB 0.925 41.384 40.800 -0.568 0.000 1.143 147 D HN 0.321 nan 8.370 nan 0.000 0.473 148 P HA -0.123 nan 4.420 nan 0.000 0.226 148 P C 0.817 178.079 177.300 -0.062 0.000 1.146 148 P CA 1.037 64.086 63.100 -0.085 0.000 0.773 148 P CB 0.004 31.673 31.700 -0.051 0.000 0.772 149 T N -5.127 109.381 114.554 -0.075 0.000 3.069 149 T HA 0.092 4.441 4.350 -0.001 0.000 0.252 149 T C 0.391 175.066 174.700 -0.042 0.000 1.053 149 T CA -0.254 61.818 62.100 -0.047 0.000 0.964 149 T CB -0.526 68.320 68.868 -0.035 0.000 1.005 149 T HN -0.146 nan 8.240 nan 0.000 0.532 150 D N 1.511 121.882 120.400 -0.048 0.000 2.441 150 D HA 0.278 4.917 4.640 -0.001 0.000 0.221 150 D C 1.290 177.592 176.300 0.003 0.000 1.156 150 D CA -0.674 53.314 54.000 -0.020 0.000 0.896 150 D CB 0.934 41.725 40.800 -0.015 0.000 1.028 150 D HN 0.241 nan 8.370 nan 0.000 0.509 151 R N 2.227 122.720 120.500 -0.010 0.000 2.096 151 R HA -0.090 4.249 4.340 -0.001 0.000 0.240 151 R C 2.196 178.517 176.300 0.034 0.000 1.139 151 R CA 1.407 57.500 56.100 -0.011 0.000 0.952 151 R CB -0.485 29.773 30.300 -0.071 0.000 0.854 151 R HN 0.444 nan 8.270 nan 0.000 0.436 152 G N 0.081 108.912 108.800 0.051 0.000 2.462 152 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.220 152 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.220 152 G C 1.436 176.418 174.900 0.137 0.000 1.121 152 G CA 1.454 46.613 45.100 0.098 0.000 0.758 152 G HN 0.542 nan 8.290 nan 0.000 0.559 153 T N -2.018 112.631 114.554 0.157 0.000 3.038 153 T HA 0.165 4.514 4.350 -0.001 0.000 0.244 153 T C 2.205 177.069 174.700 0.274 0.000 1.016 153 T CA 0.352 62.622 62.100 0.283 0.000 1.098 153 T CB -0.118 68.920 68.868 0.284 0.000 0.954 153 T HN -0.004 nan 8.240 nan 0.000 0.469 154 I N 3.003 123.664 120.570 0.151 0.000 2.454 154 I HA 0.086 4.256 4.170 -0.001 0.000 0.254 154 I C 1.998 178.174 176.117 0.099 0.000 1.156 154 I CA 0.457 61.829 61.300 0.119 0.000 1.433 154 I CB -0.378 37.652 38.000 0.050 0.000 1.082 154 I HN 0.543 nan 8.210 nan 0.000 0.432 155 I N -3.142 117.475 120.570 0.079 0.000 3.251 155 I HA 0.008 4.177 4.170 -0.001 0.000 0.277 155 I C 1.939 178.065 176.117 0.014 0.000 1.268 155 I CA 1.116 62.449 61.300 0.055 0.000 1.449 155 I CB -0.292 37.755 38.000 0.078 0.000 1.083 155 I HN 0.040 nan 8.210 nan 0.000 0.464 156 I N -0.271 120.282 120.570 -0.028 0.000 2.729 156 I HA 0.155 4.325 4.170 -0.001 0.000 0.256 156 I C 0.502 176.451 176.117 -0.280 0.000 1.115 156 I CA 0.256 61.421 61.300 -0.224 0.000 1.446 156 I CB 0.135 37.867 38.000 -0.447 0.000 1.176 156 I HN -0.037 nan 8.210 nan 0.000 0.446 157 F N 0.767 120.754 119.950 0.063 0.000 2.389 157 F HA 0.521 5.047 4.527 -0.001 0.000 0.337 157 F C 0.887 176.723 175.800 0.059 0.000 1.112 157 F CA -0.273 57.767 58.000 0.068 0.000 1.192 157 F CB 0.787 39.830 39.000 0.073 0.000 1.185 157 F HN -0.127 nan 8.300 nan 0.000 0.552 158 G N 0.740 109.692 108.800 0.253 0.000 2.733 158 G HA2 0.528 4.488 3.960 -0.001 0.000 0.288 158 G HA3 0.528 4.488 3.960 -0.001 0.000 0.288 158 G C -1.959 173.038 174.900 0.162 0.000 1.373 158 G CA -0.765 44.437 45.100 0.170 0.000 0.895 158 G HN 0.410 nan 8.290 nan 0.000 0.479 159 D N -0.953 119.514 120.400 0.112 0.000 2.269 159 D HA 0.755 5.394 4.640 -0.001 0.000 0.244 159 D C 0.394 176.700 176.300 0.010 0.000 0.992 159 D CA 0.320 54.367 54.000 0.079 0.000 0.894 159 D CB 1.956 42.802 40.800 0.077 0.000 1.248 159 D HN 0.909 nan 8.370 nan 0.000 0.468 160 G N -1.092 107.711 108.800 0.005 0.000 2.316 160 G HA2 0.603 4.562 3.960 -0.001 0.000 0.296 160 G HA3 0.603 4.562 3.960 -0.001 0.000 0.296 160 G C -2.037 172.863 174.900 0.001 0.000 1.399 160 G CA -0.228 44.828 45.100 -0.073 0.000 0.833 160 G HN 0.613 nan 8.290 nan 0.000 0.565 161 A N -1.055 121.761 122.820 -0.006 0.000 2.488 161 A HA 0.988 5.307 4.320 -0.001 0.000 0.298 161 A C 0.009 177.585 177.584 -0.013 0.000 1.044 161 A CA 0.289 52.345 52.037 0.032 0.000 0.693 161 A CB 1.729 20.788 19.000 0.098 0.000 1.272 161 A HN 2.254 nan 8.150 nan 0.000 0.402 162 G N -0.361 108.413 108.800 -0.043 0.000 2.537 162 G HA2 0.937 4.896 3.960 -0.001 0.000 0.308 162 G HA3 0.937 4.896 3.960 -0.001 0.000 0.308 162 G C -0.563 174.304 174.900 -0.055 0.000 1.237 162 G CA -0.090 44.950 45.100 -0.100 0.000 0.968 162 G HN 1.981 nan 8.290 nan 0.000 0.481 163 A N -1.000 121.800 122.820 -0.033 0.000 2.606 163 A HA 1.000 5.319 4.320 -0.001 0.000 0.293 163 A C -0.712 176.938 177.584 0.111 0.000 1.082 163 A CA -0.074 52.010 52.037 0.077 0.000 0.685 163 A CB 1.560 20.589 19.000 0.048 0.000 1.284 163 A HN 2.308 nan 8.150 nan 0.000 0.408 164 A N 0.051 122.992 122.820 0.202 0.000 2.515 164 A HA 0.715 5.035 4.320 -0.001 0.000 0.298 164 A C -1.368 176.299 177.584 0.137 0.000 1.059 164 A CA -0.450 51.703 52.037 0.193 0.000 0.698 164 A CB 1.488 20.682 19.000 0.323 0.000 1.289 164 A HN 1.485 nan 8.150 nan 0.000 0.404 165 V N 2.545 122.524 119.914 0.108 0.000 2.398 165 V HA 0.464 4.583 4.120 -0.001 0.000 0.286 165 V C -0.802 175.366 176.094 0.123 0.000 1.026 165 V CA -0.387 61.968 62.300 0.091 0.000 0.868 165 V CB 1.109 32.959 31.823 0.045 0.000 0.982 165 V HN 0.716 nan 8.190 nan 0.000 0.443 166 L N 4.414 125.716 121.223 0.132 0.000 2.325 166 L HA 0.889 5.228 4.340 -0.001 0.000 0.278 166 L C 0.240 177.215 176.870 0.175 0.000 1.023 166 L CA -0.073 54.841 54.840 0.123 0.000 0.811 166 L CB 1.665 43.770 42.059 0.077 0.000 1.249 166 L HN 0.781 nan 8.230 nan 0.000 0.431 167 A N 1.928 124.830 122.820 0.136 0.000 2.414 167 A HA 0.897 5.217 4.320 -0.001 0.000 0.306 167 A C -0.597 176.983 177.584 -0.007 0.000 1.054 167 A CA -0.481 51.611 52.037 0.093 0.000 0.724 167 A CB 1.338 20.471 19.000 0.222 0.000 1.267 167 A HN 0.808 nan 8.150 nan 0.000 0.418 168 A N 1.382 124.137 122.820 -0.108 0.000 2.477 168 A HA 0.588 4.907 4.320 -0.001 0.000 0.246 168 A C 0.646 178.216 177.584 -0.025 0.000 1.078 168 A CA 0.685 52.679 52.037 -0.071 0.000 0.770 168 A CB -0.374 18.553 19.000 -0.120 0.000 1.011 168 A HN 2.241 nan 8.150 nan 0.000 0.494 169 S N 1.065 116.782 115.700 0.029 0.000 2.579 169 S HA 0.519 4.988 4.470 -0.001 0.000 0.272 169 S C -0.012 174.662 174.600 0.123 0.000 1.141 169 S CA -0.526 57.711 58.200 0.061 0.000 0.843 169 S CB 1.342 64.579 63.200 0.062 0.000 1.122 169 S HN 0.564 nan 8.310 nan 0.000 0.468 170 E N 0.863 121.125 120.200 0.103 0.000 2.208 170 E HA 0.057 4.406 4.350 -0.001 0.000 0.193 170 E C 0.652 177.374 176.600 0.204 0.000 0.988 170 E CA 1.126 57.609 56.400 0.139 0.000 0.828 170 E CB 0.022 29.764 29.700 0.071 0.000 0.763 170 E HN 0.759 nan 8.360 nan 0.000 0.478 171 E N 0.164 120.401 120.200 0.063 0.000 2.343 171 E HA 0.316 4.665 4.350 -0.001 0.000 0.270 171 E C -2.874 173.569 176.600 -0.261 0.000 0.895 171 E CA -3.007 53.272 56.400 -0.203 0.000 0.767 171 E CB 1.348 30.953 29.700 -0.158 0.000 1.248 171 E HN -0.271 nan 8.360 nan 0.000 0.440 172 P HA 0.147 nan 4.420 nan 0.000 0.272 172 P C 0.303 177.489 177.300 -0.189 0.000 1.223 172 P CA 0.142 63.045 63.100 -0.328 0.000 0.784 172 P CB 0.831 32.295 31.700 -0.393 0.000 0.923 173 G N 1.751 110.457 108.800 -0.157 0.000 2.964 173 G HA2 0.183 4.143 3.960 -0.001 0.000 0.191 173 G HA3 0.183 4.143 3.960 -0.001 0.000 0.191 173 G C 0.116 174.919 174.900 -0.163 0.000 1.978 173 G CA -0.480 44.496 45.100 -0.207 0.000 0.861 173 G HN 0.479 nan 8.290 nan 0.000 0.584 174 I N 2.302 122.822 120.570 -0.084 0.000 2.406 174 I HA 0.103 4.272 4.170 -0.001 0.000 0.293 174 I C 1.084 177.204 176.117 0.006 0.000 1.101 174 I CA 0.001 61.274 61.300 -0.045 0.000 1.334 174 I CB 0.858 38.842 38.000 -0.028 0.000 1.421 174 I HN 0.258 nan 8.210 nan 0.000 0.513 175 I N 4.047 124.612 120.570 -0.008 0.000 2.233 175 I HA -0.136 4.034 4.170 -0.001 0.000 0.243 175 I C 1.053 177.196 176.117 0.043 0.000 1.093 175 I CA 1.038 62.349 61.300 0.020 0.000 1.380 175 I CB -0.078 37.928 38.000 0.011 0.000 1.067 175 I HN 0.755 nan 8.210 nan 0.000 0.413 176 S N -0.589 115.122 115.700 0.019 0.000 2.587 176 S HA 0.554 5.023 4.470 -0.001 0.000 0.269 176 S C -0.482 174.023 174.600 -0.159 0.000 1.154 176 S CA -0.661 57.500 58.200 -0.065 0.000 0.824 176 S CB 1.886 65.094 63.200 0.013 0.000 1.118 176 S HN 0.183 nan 8.310 nan 0.000 0.462 177 T N -0.608 113.709 114.554 -0.396 0.000 2.900 177 T HA 0.739 5.088 4.350 -0.001 0.000 0.295 177 T C -1.522 172.722 174.700 -0.760 0.000 1.044 177 T CA -0.700 61.175 62.100 -0.375 0.000 0.995 177 T CB 1.507 70.236 68.868 -0.232 0.000 1.072 177 T HN 0.791 nan 8.240 nan 0.000 0.473 178 H N 1.773 120.779 119.070 -0.107 0.000 2.782 178 H HA 0.561 5.116 4.556 -0.001 0.000 0.347 178 H C -1.060 174.093 175.328 -0.292 0.000 1.038 178 H CA -0.710 55.240 56.048 -0.163 0.000 1.255 178 H CB 1.926 31.678 29.762 -0.017 0.000 1.623 178 H HN 0.525 nan 8.280 nan 0.000 0.525 179 L N 3.710 124.647 121.223 -0.476 0.000 2.408 179 L HA 0.456 4.796 4.340 -0.001 0.000 0.268 179 L C -0.475 175.895 176.870 -0.833 0.000 0.986 179 L CA -0.648 53.809 54.840 -0.638 0.000 0.820 179 L CB 2.412 43.941 42.059 -0.883 0.000 1.303 179 L HN 0.570 nan 8.230 nan 0.000 0.411 180 H N 1.255 120.017 119.070 -0.512 0.000 2.985 180 H HA 0.854 5.409 4.556 -0.001 0.000 0.360 180 H C -1.055 173.750 175.328 -0.871 0.000 1.221 180 H CA -0.778 54.820 56.048 -0.751 0.000 1.121 180 H CB 2.484 31.510 29.762 -1.226 0.000 1.854 180 H HN 0.718 nan 8.280 nan 0.000 0.551 181 A N 0.906 123.404 122.820 -0.536 0.000 2.594 181 A HA 0.440 4.759 4.320 -0.001 0.000 0.295 181 A C -1.626 175.955 177.584 -0.005 0.000 1.071 181 A CA -0.563 51.297 52.037 -0.295 0.000 0.685 181 A CB 2.149 21.122 19.000 -0.044 0.000 1.285 181 A HN 0.603 nan 8.150 nan 0.000 0.405 182 D N 0.911 121.497 120.400 0.309 0.000 2.328 182 D HA 0.371 5.010 4.640 -0.001 0.000 0.243 182 D C 0.995 177.471 176.300 0.293 0.000 1.324 182 D CA 0.406 54.644 54.000 0.398 0.000 0.966 182 D CB 0.931 42.152 40.800 0.701 0.000 1.324 182 D HN 0.699 nan 8.370 nan 0.000 0.549 183 G N 1.250 110.127 108.800 0.129 0.000 2.535 183 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 183 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 183 G C 1.311 176.191 174.900 -0.033 0.000 1.122 183 G CA 0.970 46.099 45.100 0.047 0.000 0.769 183 G HN 0.481 nan 8.290 nan 0.000 0.549 184 S N -0.823 114.818 115.700 -0.097 0.000 2.603 184 S HA 0.037 4.507 4.470 -0.001 0.000 0.229 184 S C 1.360 175.719 174.600 -0.401 0.000 0.972 184 S CA 0.166 58.218 58.200 -0.248 0.000 0.935 184 S CB -0.438 62.579 63.200 -0.304 0.000 0.769 184 S HN 0.482 nan 8.310 nan 0.000 0.536 185 Y N 1.145 121.281 120.300 -0.274 0.000 2.555 185 Y HA 0.423 4.972 4.550 -0.001 0.000 0.259 185 Y C 2.284 177.835 175.900 -0.581 0.000 1.179 185 Y CA -0.472 57.274 58.100 -0.591 0.000 1.230 185 Y CB -0.164 37.483 38.460 -1.356 0.000 1.146 185 Y HN 0.360 nan 8.280 nan 0.000 0.526 186 G N 0.977 109.676 108.800 -0.169 0.000 2.469 186 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.220 186 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.220 186 G C 1.575 176.462 174.900 -0.020 0.000 1.136 186 G CA 1.291 46.348 45.100 -0.071 0.000 0.759 186 G HN 0.459 nan 8.290 nan 0.000 0.562 187 E N 0.860 121.049 120.200 -0.018 0.000 2.418 187 E HA -0.006 4.343 4.350 -0.001 0.000 0.197 187 E C 2.282 178.931 176.600 0.081 0.000 1.026 187 E CA 0.266 56.685 56.400 0.031 0.000 0.862 187 E CB -0.448 29.267 29.700 0.024 0.000 0.799 187 E HN 0.500 nan 8.360 nan 0.000 0.518 188 L N -0.026 121.258 121.223 0.102 0.000 2.313 188 L HA 0.095 4.434 4.340 -0.001 0.000 0.214 188 L C 0.706 177.758 176.870 0.304 0.000 1.119 188 L CA 0.269 55.245 54.840 0.227 0.000 0.809 188 L CB 0.032 42.295 42.059 0.341 0.000 0.933 188 L HN 0.091 nan 8.230 nan 0.000 0.449 189 L N 0.196 121.598 121.223 0.297 0.000 2.596 189 L HA 0.405 4.745 4.340 -0.001 0.000 0.265 189 L C -0.556 176.430 176.870 0.193 0.000 0.962 189 L CA -0.045 54.970 54.840 0.292 0.000 0.891 189 L CB 1.663 43.978 42.059 0.426 0.000 1.248 189 L HN 0.018 nan 8.230 nan 0.000 0.410 190 T N 2.278 116.909 114.554 0.128 0.000 2.896 190 T HA 0.778 5.127 4.350 -0.001 0.000 0.297 190 T C -1.590 173.137 174.700 0.045 0.000 1.108 190 T CA -0.686 61.462 62.100 0.079 0.000 1.004 190 T CB 1.740 70.646 68.868 0.064 0.000 1.159 190 T HN 0.699 nan 8.240 nan 0.000 0.499 191 L N 2.790 124.028 121.223 0.025 0.000 2.529 191 L HA 0.606 4.945 4.340 -0.001 0.000 0.260 191 L C -2.764 174.107 176.870 0.003 0.000 0.997 191 L CA -1.594 53.248 54.840 0.003 0.000 0.885 191 L CB 0.954 43.000 42.059 -0.021 0.000 1.185 191 L HN 0.570 nan 8.230 nan 0.000 0.442 192 P HA 0.310 nan 4.420 nan 0.000 0.272 192 P C -0.710 176.579 177.300 -0.018 0.000 1.223 192 P CA -0.199 62.897 63.100 -0.006 0.000 0.784 192 P CB 0.574 32.269 31.700 -0.010 0.000 0.923 193 N N -0.014 118.675 118.700 -0.019 0.000 2.434 193 N HA 0.366 5.105 4.740 -0.001 0.000 0.266 193 N C -0.174 175.315 175.510 -0.036 0.000 1.223 193 N CA -0.461 52.573 53.050 -0.027 0.000 0.972 193 N CB 0.362 38.837 38.487 -0.020 0.000 1.207 193 N HN 0.449 nan 8.380 nan 0.000 0.525 194 A N 0.316 123.109 122.820 -0.045 0.000 2.565 194 A HA -0.048 4.272 4.320 -0.001 0.000 0.237 194 A C 0.188 177.750 177.584 -0.036 0.000 1.053 194 A CA 0.224 52.232 52.037 -0.048 0.000 0.755 194 A CB -0.177 18.791 19.000 -0.053 0.000 0.980 194 A HN 0.540 nan 8.150 nan 0.000 0.506 195 D N 1.839 122.218 120.400 -0.035 0.000 2.365 195 D HA 0.194 4.833 4.640 -0.001 0.000 0.237 195 D C 1.044 177.330 176.300 -0.023 0.000 1.190 195 D CA -0.104 53.881 54.000 -0.025 0.000 0.867 195 D CB 0.420 41.207 40.800 -0.023 0.000 1.050 195 D HN 0.543 nan 8.370 nan 0.000 0.491 196 R N 2.273 122.762 120.500 -0.019 0.000 2.299 196 R HA 0.045 4.384 4.340 -0.001 0.000 0.197 196 R C 1.513 177.806 176.300 -0.013 0.000 0.971 196 R CA 0.232 56.322 56.100 -0.018 0.000 1.030 196 R CB 0.577 30.868 30.300 -0.016 0.000 0.932 196 R HN 0.298 nan 8.270 nan 0.000 0.477 197 V N 0.224 120.132 119.914 -0.011 0.000 2.581 197 V HA 0.022 4.141 4.120 -0.001 0.000 0.240 197 V C 0.399 176.488 176.094 -0.009 0.000 1.054 197 V CA 0.813 63.108 62.300 -0.008 0.000 1.076 197 V CB 0.050 31.870 31.823 -0.005 0.000 0.748 197 V HN 0.221 nan 8.190 nan 0.000 0.474 198 N N 0.839 119.533 118.700 -0.011 0.000 2.851 198 N HA 0.283 5.022 4.740 -0.001 0.000 0.248 198 N C -2.348 173.152 175.510 -0.017 0.000 1.221 198 N CA -1.199 51.844 53.050 -0.012 0.000 0.847 198 N CB 1.607 40.088 38.487 -0.009 0.000 1.150 198 N HN 0.201 nan 8.380 nan 0.000 0.507 199 P HA -0.075 nan 4.420 nan 0.000 0.228 199 P C 1.028 178.310 177.300 -0.029 0.000 1.151 199 P CA 0.913 63.998 63.100 -0.026 0.000 0.770 199 P CB 0.635 32.321 31.700 -0.024 0.000 0.786 200 E N -0.852 119.334 120.200 -0.024 0.000 2.285 200 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 200 E C 0.212 176.795 176.600 -0.029 0.000 0.997 200 E CA 0.033 56.419 56.400 -0.024 0.000 0.845 200 E CB -0.108 29.583 29.700 -0.015 0.000 0.782 200 E HN 0.268 nan 8.360 nan 0.000 0.491 201 N N 1.119 119.802 118.700 -0.028 0.000 2.458 201 N HA -0.054 4.686 4.740 -0.001 0.000 0.258 201 N C -0.405 175.073 175.510 -0.052 0.000 1.219 201 N CA 0.218 53.251 53.050 -0.029 0.000 0.902 201 N CB 1.113 39.587 38.487 -0.021 0.000 1.076 201 N HN -0.088 nan 8.380 nan 0.000 0.455 202 S N 0.886 116.555 115.700 -0.052 0.000 2.568 202 S HA 0.112 4.581 4.470 -0.001 0.000 0.282 202 S C 1.337 175.869 174.600 -0.115 0.000 1.338 202 S CA -0.391 57.748 58.200 -0.102 0.000 1.045 202 S CB 0.051 63.229 63.200 -0.036 0.000 0.873 202 S HN 0.502 nan 8.310 nan 0.000 0.516 203 I N 0.919 121.360 120.570 -0.216 0.000 4.009 203 I HA 0.411 4.580 4.170 -0.001 0.000 0.331 203 I C -0.027 176.028 176.117 -0.104 0.000 1.462 203 I CA -0.716 60.498 61.300 -0.143 0.000 1.117 203 I CB -0.116 37.806 38.000 -0.131 0.000 1.091 203 I HN 0.418 nan 8.210 nan 0.000 0.410 204 H N 2.287 121.352 119.070 -0.008 0.000 2.615 204 H HA 0.343 4.898 4.556 -0.001 0.000 0.363 204 H C -0.120 175.200 175.328 -0.013 0.000 1.148 204 H CA -0.466 55.576 56.048 -0.010 0.000 1.401 204 H CB 2.088 31.851 29.762 0.002 0.000 1.461 204 H HN 0.255 nan 8.280 nan 0.000 0.588 205 L N 2.221 123.514 121.223 0.118 0.000 2.453 205 L HA 0.090 4.429 4.340 -0.001 0.000 0.272 205 L C 0.576 177.485 176.870 0.065 0.000 1.182 205 L CA 0.122 54.976 54.840 0.024 0.000 0.858 205 L CB 0.332 42.329 42.059 -0.104 0.000 1.120 205 L HN 0.808 nan 8.230 nan 0.000 0.474 209 G N 1.436 110.330 108.800 0.158 0.000 2.513 209 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.219 209 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.219 209 G C 1.194 176.175 174.900 0.135 0.000 1.160 209 G CA 1.577 46.765 45.100 0.147 0.000 0.767 209 G HN 0.666 nan 8.290 nan 0.000 0.571 210 N N 0.374 119.137 118.700 0.105 0.000 2.216 210 N HA -0.076 4.664 4.740 -0.001 0.000 0.183 210 N C 2.110 177.708 175.510 0.146 0.000 1.017 210 N CA 1.254 54.354 53.050 0.085 0.000 0.861 210 N CB -0.221 38.293 38.487 0.044 0.000 0.986 210 N HN 0.598 nan 8.380 nan 0.000 0.428 211 E N 1.040 121.331 120.200 0.153 0.000 2.107 211 E HA -0.062 4.288 4.350 -0.001 0.000 0.191 211 E C 1.889 178.595 176.600 0.177 0.000 0.982 211 E CA 0.431 56.933 56.400 0.170 0.000 0.809 211 E CB 0.247 30.064 29.700 0.196 0.000 0.756 211 E HN -0.035 nan 8.360 nan 0.000 0.459 212 V N 0.929 120.964 119.914 0.202 0.000 2.295 212 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 212 V C 2.058 178.102 176.094 -0.084 0.000 1.049 212 V CA 2.016 64.384 62.300 0.115 0.000 1.024 212 V CB -0.666 31.256 31.823 0.167 0.000 0.648 212 V HN 0.387 nan 8.190 nan 0.000 0.447 213 F N 1.245 121.118 119.950 -0.129 0.000 2.091 213 F HA -0.229 4.297 4.527 -0.001 0.000 0.299 213 F C 2.453 178.100 175.800 -0.255 0.000 1.103 213 F CA 1.882 59.763 58.000 -0.198 0.000 1.228 213 F CB -0.194 38.735 39.000 -0.117 0.000 0.984 213 F HN -0.017 nan 8.300 nan 0.000 0.477 214 K N 0.328 120.733 120.400 0.009 0.000 2.057 214 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 214 K C 2.194 178.609 176.600 -0.309 0.000 1.049 214 K CA 1.578 57.795 56.287 -0.116 0.000 0.931 214 K CB -1.119 31.404 32.500 0.038 0.000 0.714 214 K HN 0.296 nan 8.250 nan 0.000 0.440 215 V N 1.398 121.122 119.914 -0.315 0.000 2.453 215 V HA -0.159 3.960 4.120 -0.001 0.000 0.247 215 V C 2.445 178.031 176.094 -0.848 0.000 1.048 215 V CA 1.672 63.704 62.300 -0.447 0.000 1.049 215 V CB -0.745 30.889 31.823 -0.316 0.000 0.672 215 V HN 0.250 nan 8.190 nan 0.000 0.457 216 A N -0.007 122.071 122.820 -1.237 0.000 1.877 216 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 216 A C 2.417 179.368 177.584 -1.056 0.000 1.186 216 A CA 2.001 52.917 52.037 -1.868 0.000 0.620 216 A CB -0.710 17.300 19.000 -1.650 0.000 0.822 216 A HN 0.304 nan 8.150 nan 0.000 0.443 217 V N -0.094 119.301 119.914 -0.864 0.000 2.287 217 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 217 V C 2.795 178.561 176.094 -0.545 0.000 1.053 217 V CA 2.619 64.519 62.300 -0.667 0.000 1.027 217 V CB -1.272 30.134 31.823 -0.695 0.000 0.646 217 V HN 0.635 nan 8.190 nan 0.000 0.447 218 T N -0.549 113.670 114.554 -0.558 0.000 2.674 218 T HA -0.174 4.175 4.350 -0.001 0.000 0.265 218 T C 1.858 176.094 174.700 -0.774 0.000 1.039 218 T CA 1.519 63.266 62.100 -0.588 0.000 1.150 218 T CB -0.267 68.316 68.868 -0.475 0.000 0.864 218 T HN 0.441 nan 8.240 nan 0.000 0.427 219 E N 1.007 120.754 120.200 -0.755 0.000 2.208 219 E HA 0.073 4.422 4.350 -0.001 0.000 0.193 219 E C 2.292 178.600 176.600 -0.485 0.000 0.988 219 E CA 0.444 56.372 56.400 -0.788 0.000 0.828 219 E CB -0.376 28.456 29.700 -1.446 0.000 0.763 219 E HN 0.468 nan 8.360 nan 0.000 0.478 220 L N 0.377 121.358 121.223 -0.403 0.000 2.109 220 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 220 L C 2.489 179.301 176.870 -0.098 0.000 1.086 220 L CA 0.920 55.671 54.840 -0.148 0.000 0.760 220 L CB -0.520 41.442 42.059 -0.162 0.000 0.910 220 L HN 0.049 nan 8.230 nan 0.000 0.437 221 A N -0.250 122.449 122.820 -0.201 0.000 1.865 221 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 221 A C 2.004 179.599 177.584 0.018 0.000 1.191 221 A CA 1.818 53.786 52.037 -0.115 0.000 0.623 221 A CB -1.056 17.836 19.000 -0.179 0.000 0.826 221 A HN 0.478 nan 8.150 nan 0.000 0.444 222 H N -1.335 117.704 119.070 -0.052 0.000 2.319 222 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 222 H C 2.101 177.462 175.328 0.055 0.000 1.092 222 H CA 1.369 57.414 56.048 -0.004 0.000 1.302 222 H CB -0.086 29.674 29.762 -0.002 0.000 1.373 222 H HN 0.487 nan 8.280 nan 0.000 0.497 223 I N 1.322 122.048 120.570 0.259 0.000 2.439 223 I HA -0.184 3.985 4.170 -0.001 0.000 0.251 223 I C 2.294 178.499 176.117 0.146 0.000 1.139 223 I CA 0.593 62.060 61.300 0.279 0.000 1.438 223 I CB 0.095 38.395 38.000 0.500 0.000 1.085 223 I HN 0.164 nan 8.210 nan 0.000 0.427 224 V N -2.043 117.941 119.914 0.116 0.000 2.427 224 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 224 V C 2.021 178.138 176.094 0.038 0.000 1.051 224 V CA 1.836 64.181 62.300 0.074 0.000 1.048 224 V CB -0.941 30.919 31.823 0.061 0.000 0.666 224 V HN 0.286 nan 8.190 nan 0.000 0.456 225 D N 0.411 120.837 120.400 0.043 0.000 2.117 225 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 225 D C 2.192 178.489 176.300 -0.005 0.000 0.982 225 D CA 1.777 55.791 54.000 0.023 0.000 0.828 225 D CB -0.171 40.652 40.800 0.038 0.000 0.967 225 D HN 0.743 nan 8.370 nan 0.000 0.464 226 E N 0.095 120.289 120.200 -0.010 0.000 2.085 226 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 226 E C 1.587 178.060 176.600 -0.213 0.000 0.994 226 E CA 1.430 57.787 56.400 -0.072 0.000 0.801 226 E CB 0.161 29.845 29.700 -0.027 0.000 0.743 226 E HN 0.125 nan 8.360 nan 0.000 0.453 227 T N 1.393 115.796 114.554 -0.252 0.000 2.737 227 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 227 T C 1.919 176.573 174.700 -0.077 0.000 1.038 227 T CA 1.057 62.972 62.100 -0.309 0.000 1.144 227 T CB -0.191 68.627 68.868 -0.082 0.000 0.866 227 T HN 0.145 nan 8.240 nan 0.000 0.434 228 L N 0.790 121.995 121.223 -0.031 0.000 1.989 228 L HA -0.165 4.174 4.340 -0.001 0.000 0.211 228 L C 3.079 179.949 176.870 0.001 0.000 1.071 228 L CA 1.516 56.358 54.840 0.003 0.000 0.749 228 L CB -0.722 41.341 42.059 0.007 0.000 0.890 228 L HN 0.261 nan 8.230 nan 0.000 0.431 229 A N -0.176 122.635 122.820 -0.014 0.000 1.902 229 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 229 A C 2.508 180.096 177.584 0.006 0.000 1.181 229 A CA 1.702 53.736 52.037 -0.005 0.000 0.623 229 A CB -0.778 18.217 19.000 -0.009 0.000 0.818 229 A HN 0.424 nan 8.150 nan 0.000 0.443 230 A N 0.109 122.927 122.820 -0.003 0.000 1.978 230 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 230 A C 1.645 179.267 177.584 0.063 0.000 1.170 230 A CA 1.818 53.882 52.037 0.045 0.000 0.636 230 A CB -0.703 18.356 19.000 0.099 0.000 0.810 230 A HN 0.695 nan 8.150 nan 0.000 0.448 231 N N -0.761 117.973 118.700 0.056 0.000 2.270 231 N HA 0.045 4.784 4.740 -0.001 0.000 0.198 231 N C 0.188 175.718 175.510 0.033 0.000 1.117 231 N CA 0.206 53.288 53.050 0.054 0.000 0.845 231 N CB 0.219 38.745 38.487 0.066 0.000 0.980 231 N HN 0.384 nan 8.380 nan 0.000 0.486 232 N N 0.819 119.535 118.700 0.025 0.000 2.735 232 N HA -0.207 4.532 4.740 -0.001 0.000 0.248 232 N C -1.534 173.985 175.510 0.014 0.000 1.083 232 N CA 0.612 53.672 53.050 0.017 0.000 0.703 232 N CB -1.613 36.884 38.487 0.017 0.000 1.005 232 N HN 0.463 nan 8.380 nan 0.000 0.550 233 N N -0.272 118.437 118.700 0.015 0.000 2.370 233 N HA 0.322 5.061 4.740 -0.001 0.000 0.303 233 N C -0.926 174.589 175.510 0.009 0.000 1.103 233 N CA -0.813 52.245 53.050 0.013 0.000 0.848 233 N CB 1.212 39.711 38.487 0.020 0.000 1.235 233 N HN 0.182 nan 8.380 nan 0.000 0.496 234 D N -0.161 120.242 120.400 0.005 0.000 2.312 234 D HA 0.115 4.754 4.640 -0.001 0.000 0.248 234 D C 1.349 177.650 176.300 0.001 0.000 1.086 234 D CA -0.488 53.513 54.000 0.001 0.000 0.948 234 D CB 0.987 41.786 40.800 -0.003 0.000 1.162 234 D HN 0.508 nan 8.370 nan 0.000 0.446 235 R N 0.829 121.329 120.500 -0.001 0.000 2.127 235 R HA -0.142 4.197 4.340 -0.001 0.000 0.238 235 R C 1.563 177.856 176.300 -0.011 0.000 1.134 235 R CA 1.614 57.712 56.100 -0.002 0.000 0.975 235 R CB -0.812 29.486 30.300 -0.004 0.000 0.865 235 R HN 0.386 nan 8.270 nan 0.000 0.447 236 S N 0.327 116.017 115.700 -0.017 0.000 2.547 236 S HA -0.084 4.385 4.470 -0.001 0.000 0.235 236 S C 1.659 176.241 174.600 -0.029 0.000 0.980 236 S CA 0.645 58.828 58.200 -0.028 0.000 0.941 236 S CB 0.006 63.191 63.200 -0.026 0.000 0.763 236 S HN 0.493 nan 8.310 nan 0.000 0.532 237 Q N 0.133 119.923 119.800 -0.017 0.000 2.424 237 Q HA 0.290 4.629 4.340 -0.001 0.000 0.204 237 Q C 0.062 176.056 176.000 -0.009 0.000 0.933 237 Q CA 0.078 55.874 55.803 -0.012 0.000 0.929 237 Q CB -0.015 28.724 28.738 0.001 0.000 1.037 237 Q HN 0.573 nan 8.270 nan 0.000 0.511 238 L N 1.742 122.960 121.223 -0.009 0.000 2.410 238 L HA -0.014 4.325 4.340 -0.001 0.000 0.273 238 L C 0.792 177.626 176.870 -0.060 0.000 1.152 238 L CA -0.138 54.702 54.840 0.001 0.000 0.855 238 L CB 0.504 42.573 42.059 0.017 0.000 1.129 238 L HN 0.084 nan 8.230 nan 0.000 0.463 239 D N 1.842 122.210 120.400 -0.053 0.000 2.259 239 D HA 0.013 4.652 4.640 -0.001 0.000 0.216 239 D C -0.324 175.659 176.300 -0.529 0.000 0.961 239 D CA 1.146 54.992 54.000 -0.257 0.000 0.878 239 D CB 0.350 41.091 40.800 -0.099 0.000 1.009 239 D HN 0.374 nan 8.370 nan 0.000 0.490 240 W N 0.618 121.943 121.300 0.041 0.000 3.022 240 W HA 0.482 5.141 4.660 -0.001 0.000 0.335 240 W C -0.864 175.684 176.519 0.048 0.000 1.133 240 W CA -0.702 56.663 57.345 0.033 0.000 1.219 240 W CB 1.826 31.302 29.460 0.026 0.000 1.409 240 W HN -0.332 nan 8.180 nan 0.000 0.507 241 L N 3.540 124.947 121.223 0.306 0.000 2.313 241 L HA 0.681 5.020 4.340 -0.001 0.000 0.283 241 L C -1.042 175.949 176.870 0.202 0.000 1.013 241 L CA -0.932 54.030 54.840 0.204 0.000 0.816 241 L CB 1.316 43.453 42.059 0.129 0.000 1.236 241 L HN 0.264 nan 8.230 nan 0.000 0.419 242 V N 6.631 126.647 119.914 0.170 0.000 2.250 242 V HA 0.347 4.466 4.120 -0.001 0.000 0.268 242 V C -2.122 174.046 176.094 0.124 0.000 1.043 242 V CA -1.180 61.191 62.300 0.118 0.000 0.814 242 V CB 1.018 32.903 31.823 0.103 0.000 1.072 242 V HN 0.640 nan 8.190 nan 0.000 0.451 243 P HA 0.260 nan 4.420 nan 0.000 0.282 243 P C -0.580 176.793 177.300 0.122 0.000 1.259 243 P CA -0.535 62.637 63.100 0.119 0.000 0.826 243 P CB 1.053 32.798 31.700 0.075 0.000 1.064 244 H N 1.659 120.787 119.070 0.095 0.000 2.964 244 H HA 0.008 4.563 4.556 -0.001 0.000 0.328 244 H C 0.336 175.699 175.328 0.058 0.000 1.030 244 H CA 0.677 56.783 56.048 0.097 0.000 1.445 244 H CB 0.255 30.102 29.762 0.143 0.000 1.449 244 H HN 0.137 nan 8.280 nan 0.000 0.581 245 Q N 5.007 124.475 119.800 -0.554 0.000 3.181 245 Q HA 0.190 4.529 4.340 -0.001 0.000 0.293 245 Q C 0.673 176.428 176.000 -0.408 0.000 1.406 245 Q CA 0.355 55.946 55.803 -0.353 0.000 1.026 245 Q CB 0.613 29.220 28.738 -0.217 0.000 1.630 245 Q HN 0.786 nan 8.270 nan 0.000 0.553 246 A N 1.674 124.312 122.820 -0.302 0.000 1.903 246 A HA 0.014 4.333 4.320 -0.001 0.000 0.213 246 A C 0.899 178.419 177.584 -0.106 0.000 1.185 246 A CA 0.743 52.693 52.037 -0.145 0.000 0.628 246 A CB 0.432 19.477 19.000 0.073 0.000 0.830 246 A HN 0.551 nan 8.150 nan 0.000 0.446 247 N N -1.517 117.142 118.700 -0.068 0.000 2.555 247 N HA 0.118 4.857 4.740 -0.001 0.000 0.265 247 N C -0.244 175.251 175.510 -0.025 0.000 1.135 247 N CA -0.473 52.557 53.050 -0.034 0.000 0.925 247 N CB 1.157 39.676 38.487 0.053 0.000 1.662 247 N HN -0.031 nan 8.380 nan 0.000 0.489 248 L N 4.101 125.302 121.223 -0.037 0.000 2.093 248 L HA 0.128 4.468 4.340 -0.001 0.000 0.208 248 L C 2.304 179.172 176.870 -0.003 0.000 1.085 248 L CA 1.714 56.534 54.840 -0.034 0.000 0.755 248 L CB -0.334 41.695 42.059 -0.050 0.000 0.904 248 L HN 0.601 nan 8.230 nan 0.000 0.435 249 R N -0.630 119.893 120.500 0.038 0.000 2.096 249 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 249 R C 2.335 178.710 176.300 0.125 0.000 1.127 249 R CA 1.819 57.984 56.100 0.109 0.000 0.968 249 R CB -0.585 29.810 30.300 0.159 0.000 0.861 249 R HN 0.474 nan 8.270 nan 0.000 0.440 250 I N 0.708 121.335 120.570 0.095 0.000 2.252 250 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 250 I C 1.967 178.018 176.117 -0.109 0.000 1.102 250 I CA 1.386 62.600 61.300 -0.144 0.000 1.385 250 I CB 0.063 37.922 38.000 -0.234 0.000 1.064 250 I HN 0.105 nan 8.210 nan 0.000 0.414 251 I N 0.323 120.861 120.570 -0.054 0.000 2.163 251 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 251 I C 2.555 178.651 176.117 -0.035 0.000 1.085 251 I CA 1.567 62.844 61.300 -0.039 0.000 1.347 251 I CB -0.428 37.556 38.000 -0.028 0.000 1.044 251 I HN 0.209 nan 8.210 nan 0.000 0.408 252 S N 0.730 116.413 115.700 -0.028 0.000 2.382 252 S HA -0.161 4.308 4.470 -0.001 0.000 0.228 252 S C 2.224 176.803 174.600 -0.036 0.000 1.027 252 S CA 1.300 59.485 58.200 -0.025 0.000 0.991 252 S CB -0.357 62.833 63.200 -0.017 0.000 0.823 252 S HN 0.555 nan 8.310 nan 0.000 0.469 253 A N 1.347 124.135 122.820 -0.054 0.000 1.930 253 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 253 A C 2.315 179.846 177.584 -0.088 0.000 1.175 253 A CA 1.923 53.911 52.037 -0.080 0.000 0.627 253 A CB -1.187 17.733 19.000 -0.134 0.000 0.815 253 A HN 0.485 nan 8.150 nan 0.000 0.443 254 T N 0.242 114.742 114.554 -0.090 0.000 2.821 254 T HA 0.063 4.412 4.350 -0.001 0.000 0.267 254 T C 2.221 176.900 174.700 -0.035 0.000 1.046 254 T CA 1.318 63.377 62.100 -0.067 0.000 1.139 254 T CB -0.390 68.446 68.868 -0.054 0.000 0.871 254 T HN 0.569 nan 8.240 nan 0.000 0.454 255 A N 1.696 124.500 122.820 -0.026 0.000 1.902 255 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 255 A C 2.240 179.810 177.584 -0.024 0.000 1.181 255 A CA 1.906 53.933 52.037 -0.016 0.000 0.623 255 A CB -0.534 18.459 19.000 -0.012 0.000 0.818 255 A HN 0.366 nan 8.150 nan 0.000 0.443 256 K N -0.049 120.333 120.400 -0.030 0.000 2.020 256 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 256 K C 2.100 178.682 176.600 -0.030 0.000 1.050 256 K CA 2.074 58.343 56.287 -0.030 0.000 0.929 256 K CB -0.189 32.291 32.500 -0.034 0.000 0.714 256 K HN 0.329 nan 8.250 nan 0.000 0.443 257 K N 0.469 120.848 120.400 -0.036 0.000 2.152 257 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 257 K C 1.394 177.983 176.600 -0.019 0.000 1.048 257 K CA 1.398 57.666 56.287 -0.031 0.000 0.933 257 K CB -0.084 32.391 32.500 -0.043 0.000 0.721 257 K HN 0.202 nan 8.250 nan 0.000 0.447 258 L N -0.141 121.072 121.223 -0.016 0.000 2.592 258 L HA 0.222 4.561 4.340 -0.001 0.000 0.227 258 L C 0.839 177.699 176.870 -0.017 0.000 1.127 258 L CA -0.050 54.784 54.840 -0.010 0.000 0.884 258 L CB -0.503 41.554 42.059 -0.002 0.000 1.065 258 L HN 0.486 nan 8.230 nan 0.000 0.457 264 N N 0.385 119.005 118.700 -0.133 0.000 2.251 264 N HA 0.203 4.943 4.740 -0.001 0.000 0.217 264 N C -0.661 174.894 175.510 0.074 0.000 1.124 264 N CA 0.255 53.106 53.050 -0.332 0.000 0.843 264 N CB 1.597 39.879 38.487 -0.341 0.000 1.024 264 N HN -0.065 nan 8.380 nan 0.000 0.501 265 V N 0.804 120.836 119.914 0.197 0.000 2.540 265 V HA 0.359 4.478 4.120 -0.001 0.000 0.302 265 V C -0.069 176.162 176.094 0.228 0.000 1.035 265 V CA -1.028 61.399 62.300 0.212 0.000 0.873 265 V CB 2.214 34.092 31.823 0.091 0.000 0.992 265 V HN -0.224 nan 8.190 nan 0.000 0.428 266 V N 5.455 125.472 119.914 0.172 0.000 2.408 266 V HA 0.330 4.449 4.120 -0.001 0.000 0.267 266 V C -0.037 176.047 176.094 -0.015 0.000 1.047 266 V CA -0.217 62.101 62.300 0.031 0.000 0.937 266 V CB 1.269 33.055 31.823 -0.062 0.000 0.999 266 V HN 0.609 nan 8.190 nan 0.000 0.472 267 V N 4.854 124.742 119.914 -0.044 0.000 2.444 267 V HA 0.443 4.563 4.120 -0.001 0.000 0.294 267 V C 0.781 176.787 176.094 -0.146 0.000 1.022 267 V CA 0.104 62.358 62.300 -0.077 0.000 0.850 267 V CB 1.778 33.570 31.823 -0.052 0.000 0.992 267 V HN 0.991 nan 8.190 nan 0.000 0.426 268 T N 0.531 114.957 114.554 -0.213 0.000 3.004 268 T HA 0.068 4.417 4.350 -0.001 0.000 0.266 268 T C 1.381 175.887 174.700 -0.323 0.000 0.986 268 T CA 0.288 62.149 62.100 -0.397 0.000 0.902 268 T CB -0.008 68.433 68.868 -0.712 0.000 1.118 268 T HN 0.435 nan 8.240 nan 0.000 0.522 269 L N 1.841 122.959 121.223 -0.174 0.000 2.265 269 L HA 0.077 4.416 4.340 -0.001 0.000 0.215 269 L C 1.900 178.732 176.870 -0.064 0.000 1.117 269 L CA 1.744 56.525 54.840 -0.099 0.000 0.782 269 L CB -1.292 40.706 42.059 -0.102 0.000 0.914 269 L HN 0.228 nan 8.230 nan 0.000 0.441 270 D N 0.398 120.752 120.400 -0.076 0.000 2.178 270 D HA -0.232 4.407 4.640 -0.001 0.000 0.201 270 D C 2.018 178.309 176.300 -0.016 0.000 0.980 270 D CA 1.447 55.419 54.000 -0.047 0.000 0.842 270 D CB -0.185 40.584 40.800 -0.051 0.000 0.948 270 D HN 0.516 nan 8.370 nan 0.000 0.472 271 R N -1.163 119.333 120.500 -0.006 0.000 2.225 271 R HA 0.208 4.547 4.340 -0.001 0.000 0.194 271 R C 1.860 178.351 176.300 0.318 0.000 0.957 271 R CA 0.260 56.427 56.100 0.111 0.000 1.042 271 R CB 0.238 30.604 30.300 0.110 0.000 1.004 271 R HN 0.390 nan 8.270 nan 0.000 0.509 272 H N -0.788 118.316 119.070 0.056 0.000 2.750 272 H HA 0.246 4.801 4.556 -0.001 0.000 0.263 272 H C 0.980 176.338 175.328 0.050 0.000 0.964 272 H CA -0.238 55.862 56.048 0.086 0.000 1.205 272 H CB 1.005 30.758 29.762 -0.014 0.000 1.454 272 H HN 0.292 nan 8.280 nan 0.000 0.503 273 G N 2.071 110.941 108.800 0.116 0.000 2.601 273 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.261 273 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.261 273 G C -0.210 174.684 174.900 -0.010 0.000 1.289 273 G CA -0.061 45.051 45.100 0.020 0.000 0.920 273 G HN 0.440 nan 8.290 nan 0.000 0.571 274 N N 1.043 119.699 118.700 -0.072 0.000 2.439 274 N HA 0.452 5.191 4.740 -0.001 0.000 0.249 274 N C 1.124 176.715 175.510 0.134 0.000 1.003 274 N CA 0.513 53.516 53.050 -0.078 0.000 0.942 274 N CB 0.828 39.135 38.487 -0.299 0.000 1.115 274 N HN 0.966 nan 8.380 nan 0.000 0.505 275 T N 0.308 114.955 114.554 0.155 0.000 3.214 275 T HA 0.201 4.550 4.350 -0.001 0.000 0.264 275 T C 0.851 175.709 174.700 0.264 0.000 1.012 275 T CA 0.056 62.275 62.100 0.198 0.000 0.901 275 T CB -0.312 68.614 68.868 0.097 0.000 1.070 275 T HN 0.477 nan 8.240 nan 0.000 0.561 276 S N 1.552 117.500 115.700 0.413 0.000 4.059 276 S HA -0.360 4.110 4.470 -0.001 0.000 0.624 276 S C 1.849 176.644 174.600 0.326 0.000 2.019 276 S CA 1.435 59.882 58.200 0.412 0.000 4.197 276 S CB -1.677 61.684 63.200 0.267 0.000 0.215 276 S HN 1.496 nan 8.310 nan 0.000 0.609 277 A N 0.879 123.822 122.820 0.206 0.000 2.070 277 A HA 0.311 4.630 4.320 -0.001 0.000 0.220 277 A C 2.431 180.125 177.584 0.184 0.000 1.159 277 A CA 2.435 54.593 52.037 0.201 0.000 0.656 277 A CB -1.194 17.912 19.000 0.177 0.000 0.800 277 A HN 1.695 nan 8.150 nan 0.000 0.453 278 A N -1.139 121.762 122.820 0.135 0.000 2.119 278 A HA 0.111 4.430 4.320 -0.001 0.000 0.216 278 A C 2.245 179.838 177.584 0.016 0.000 1.152 278 A CA 1.429 53.491 52.037 0.041 0.000 0.708 278 A CB -0.596 18.426 19.000 0.037 0.000 0.805 278 A HN 0.473 nan 8.150 nan 0.000 0.460 279 S N -0.325 115.449 115.700 0.123 0.000 2.353 279 S HA -0.149 4.321 4.470 -0.001 0.000 0.222 279 S C 1.941 176.564 174.600 0.038 0.000 1.035 279 S CA 1.869 60.126 58.200 0.096 0.000 1.025 279 S CB -0.416 62.846 63.200 0.104 0.000 0.902 279 S HN 0.323 nan 8.310 nan 0.000 0.440 280 V N 3.894 123.855 119.914 0.079 0.000 2.295 280 V HA -0.091 4.028 4.120 -0.001 0.000 0.246 280 V C -0.564 175.403 176.094 -0.211 0.000 1.049 280 V CA 2.084 64.387 62.300 0.006 0.000 1.024 280 V CB -1.703 30.217 31.823 0.161 0.000 0.648 280 V HN 0.528 nan 8.190 nan 0.000 0.447 281 P HA -0.102 nan 4.420 nan 0.000 0.219 281 P C 1.747 178.886 177.300 -0.269 0.000 1.150 281 P CA 1.428 64.145 63.100 -0.639 0.000 0.814 281 P CB -0.191 30.826 31.700 -1.139 0.000 0.787 282 C N 0.099 119.300 119.300 -0.166 0.000 2.446 282 C HA 0.067 4.526 4.460 -0.001 0.000 0.277 282 C C 3.184 178.161 174.990 -0.021 0.000 1.275 282 C CA 1.198 60.178 59.018 -0.062 0.000 1.727 282 C CB -1.680 26.059 27.740 -0.002 0.000 2.010 282 C HN 0.248 nan 8.230 nan 0.000 0.486 283 A N 0.205 123.002 122.820 -0.038 0.000 1.898 283 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 283 A C 2.031 179.552 177.584 -0.106 0.000 1.181 283 A CA 1.589 53.583 52.037 -0.072 0.000 0.620 283 A CB -0.688 18.275 19.000 -0.062 0.000 0.819 283 A HN 0.478 nan 8.150 nan 0.000 0.442 284 L N 0.490 121.654 121.223 -0.098 0.000 1.989 284 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 284 L C 2.006 178.789 176.870 -0.146 0.000 1.071 284 L CA 2.895 57.670 54.840 -0.108 0.000 0.749 284 L CB -0.792 41.247 42.059 -0.034 0.000 0.890 284 L HN 0.499 nan 8.230 nan 0.000 0.431 285 D N -0.868 119.464 120.400 -0.114 0.000 2.123 285 D HA -0.285 4.354 4.640 -0.001 0.000 0.196 285 D C 2.066 178.294 176.300 -0.120 0.000 0.992 285 D CA 1.497 55.435 54.000 -0.104 0.000 0.833 285 D CB -0.051 40.702 40.800 -0.079 0.000 0.954 285 D HN 0.539 nan 8.370 nan 0.000 0.455 286 E N -0.245 119.890 120.200 -0.110 0.000 2.055 286 E HA -0.281 4.068 4.350 -0.001 0.000 0.209 286 E C 1.899 178.390 176.600 -0.182 0.000 1.036 286 E CA 2.135 58.464 56.400 -0.119 0.000 0.849 286 E CB -0.517 29.100 29.700 -0.138 0.000 0.767 286 E HN 0.324 nan 8.360 nan 0.000 0.461 287 A N -0.279 122.390 122.820 -0.252 0.000 2.014 287 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 287 A C 2.381 179.728 177.584 -0.394 0.000 1.163 287 A CA 1.194 53.000 52.037 -0.386 0.000 0.652 287 A CB -0.233 18.449 19.000 -0.530 0.000 0.808 287 A HN 0.235 nan 8.150 nan 0.000 0.449 288 V N -0.214 119.501 119.914 -0.332 0.000 2.323 288 V HA -0.184 3.935 4.120 -0.001 0.000 0.244 288 V C 2.551 178.523 176.094 -0.203 0.000 1.041 288 V CA 2.004 64.117 62.300 -0.312 0.000 1.025 288 V CB -0.673 30.983 31.823 -0.278 0.000 0.656 288 V HN 0.515 nan 8.190 nan 0.000 0.451 289 R N 0.887 121.292 120.500 -0.158 0.000 2.148 289 R HA -0.120 4.219 4.340 -0.001 0.000 0.227 289 R C 1.614 177.854 176.300 -0.101 0.000 1.103 289 R CA 1.466 57.501 56.100 -0.109 0.000 0.983 289 R CB -0.258 29.992 30.300 -0.083 0.000 0.874 289 R HN 0.746 nan 8.270 nan 0.000 0.451 290 D N -1.356 118.969 120.400 -0.125 0.000 2.328 290 D HA 0.061 4.700 4.640 -0.001 0.000 0.221 290 D C 1.019 177.257 176.300 -0.103 0.000 1.072 290 D CA 0.621 54.559 54.000 -0.103 0.000 0.850 290 D CB 0.384 41.123 40.800 -0.101 0.000 0.922 290 D HN 0.203 nan 8.370 nan 0.000 0.516 291 G N 0.864 109.589 108.800 -0.124 0.000 2.159 291 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.256 291 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.256 291 G C 1.245 176.078 174.900 -0.111 0.000 0.977 291 G CA 0.355 45.395 45.100 -0.099 0.000 0.652 291 G HN 0.418 nan 8.290 nan 0.000 0.531 292 R N -0.381 119.991 120.500 -0.213 0.000 2.073 292 R HA 0.134 4.474 4.340 -0.001 0.000 0.234 292 R C 1.289 177.393 176.300 -0.327 0.000 1.134 292 R CA 1.123 57.054 56.100 -0.281 0.000 0.952 292 R CB -0.090 29.789 30.300 -0.702 0.000 0.850 292 R HN 0.508 nan 8.270 nan 0.000 0.433 293 I N 2.280 122.538 120.570 -0.520 0.000 2.379 293 I HA 0.038 4.208 4.170 -0.001 0.000 0.290 293 I C -0.037 175.984 176.117 -0.161 0.000 1.063 293 I CA 0.188 61.233 61.300 -0.425 0.000 1.351 293 I CB 0.927 38.522 38.000 -0.676 0.000 1.410 293 I HN 0.034 nan 8.210 nan 0.000 0.505 294 K N 7.220 127.647 120.400 0.045 0.000 2.185 294 K HA 0.508 4.827 4.320 -0.001 0.000 0.240 294 K C -2.478 174.191 176.600 0.114 0.000 0.983 294 K CA -1.858 54.471 56.287 0.069 0.000 0.873 294 K CB 0.784 33.350 32.500 0.109 0.000 1.118 294 K HN 0.178 nan 8.250 nan 0.000 0.441 295 P HA -0.067 nan 4.420 nan 0.000 0.264 295 P C 0.538 177.912 177.300 0.123 0.000 1.183 295 P CA 0.933 64.107 63.100 0.123 0.000 0.763 295 P CB 0.357 32.108 31.700 0.084 0.000 0.807 296 G N 1.396 110.276 108.800 0.133 0.000 2.225 296 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.254 296 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.254 296 G C 0.124 175.101 174.900 0.129 0.000 0.988 296 G CA -0.264 44.898 45.100 0.103 0.000 0.625 296 G HN 0.590 nan 8.290 nan 0.000 0.527 297 Q N -0.369 119.547 119.800 0.195 0.000 2.340 297 Q HA 0.600 4.939 4.340 -0.001 0.000 0.249 297 Q C -0.399 175.756 176.000 0.258 0.000 0.957 297 Q CA -0.556 55.380 55.803 0.223 0.000 0.882 297 Q CB 1.589 30.508 28.738 0.302 0.000 1.235 297 Q HN 0.203 nan 8.270 nan 0.000 0.439 298 L N 2.486 123.829 121.223 0.201 0.000 2.264 298 L HA 0.334 4.673 4.340 -0.001 0.000 0.289 298 L C -1.069 175.952 176.870 0.251 0.000 1.044 298 L CA -0.203 54.746 54.840 0.182 0.000 0.807 298 L CB 1.548 43.668 42.059 0.103 0.000 1.192 298 L HN 0.358 nan 8.230 nan 0.000 0.425 299 V N 5.768 125.859 119.914 0.294 0.000 2.487 299 V HA 0.453 4.572 4.120 -0.001 0.000 0.298 299 V C -0.625 175.620 176.094 0.251 0.000 1.028 299 V CA -0.785 61.721 62.300 0.342 0.000 0.860 299 V CB 1.871 33.985 31.823 0.486 0.000 0.991 299 V HN 0.540 nan 8.190 nan 0.000 0.427 300 L N 6.495 127.852 121.223 0.224 0.000 2.296 300 L HA 0.633 4.972 4.340 -0.001 0.000 0.286 300 L C -0.708 176.280 176.870 0.198 0.000 1.023 300 L CA 0.088 55.040 54.840 0.187 0.000 0.812 300 L CB 1.171 43.320 42.059 0.150 0.000 1.223 300 L HN 0.527 nan 8.230 nan 0.000 0.421 301 L N 4.826 126.172 121.223 0.205 0.000 2.322 301 L HA 0.690 5.029 4.340 -0.001 0.000 0.279 301 L C -0.636 176.364 176.870 0.217 0.000 1.036 301 L CA -0.673 54.298 54.840 0.218 0.000 0.807 301 L CB 1.676 43.887 42.059 0.254 0.000 1.226 301 L HN 0.705 nan 8.230 nan 0.000 0.433 302 E N 1.958 122.292 120.200 0.224 0.000 2.392 302 E HA 0.884 5.233 4.350 -0.001 0.000 0.279 302 E C -1.518 175.247 176.600 0.273 0.000 0.964 302 E CA -0.926 55.617 56.400 0.239 0.000 0.777 302 E CB 2.161 31.987 29.700 0.211 0.000 1.249 302 E HN 0.648 nan 8.360 nan 0.000 0.449 303 A N 1.165 124.161 122.820 0.294 0.000 2.604 303 A HA 0.761 5.080 4.320 -0.001 0.000 0.295 303 A C -2.038 175.735 177.584 0.314 0.000 1.067 303 A CA -0.827 51.372 52.037 0.270 0.000 0.683 303 A CB 1.183 20.287 19.000 0.173 0.000 1.281 303 A HN 0.654 nan 8.150 nan 0.000 0.407 304 F N 0.680 120.646 119.950 0.026 0.000 2.565 304 F HA 0.772 5.298 4.527 -0.001 0.000 0.313 304 F C 0.265 176.026 175.800 -0.066 0.000 1.091 304 F CA 0.474 58.504 58.000 0.050 0.000 0.915 304 F CB 2.204 41.165 39.000 -0.065 0.000 1.208 304 F HN 1.052 nan 8.300 nan 0.000 0.453 305 G N 1.989 110.527 108.800 -0.437 0.000 2.708 305 G HA2 0.484 4.443 3.960 -0.001 0.000 0.289 305 G HA3 0.484 4.443 3.960 -0.001 0.000 0.289 305 G C -0.786 173.988 174.900 -0.211 0.000 1.416 305 G CA -0.486 44.485 45.100 -0.216 0.000 0.829 305 G HN 0.977 nan 8.290 nan 0.000 0.480 306 G N -1.860 106.964 108.800 0.040 0.000 2.559 306 G HA2 0.506 4.465 3.960 -0.001 0.000 0.235 306 G HA3 0.506 4.465 3.960 -0.001 0.000 0.235 306 G C 1.146 176.152 174.900 0.176 0.000 1.266 306 G CA 0.937 46.169 45.100 0.221 0.000 0.847 306 G HN 2.098 nan 8.290 nan 0.000 0.583 307 G N -0.278 108.680 108.800 0.264 0.000 2.192 307 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.193 307 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.193 307 G C 0.268 175.284 174.900 0.193 0.000 0.999 307 G CA -0.274 44.908 45.100 0.137 0.000 0.659 307 G HN 0.577 nan 8.290 nan 0.000 0.503 308 F N 2.661 122.720 119.950 0.182 0.000 2.602 308 F HA 0.477 5.003 4.527 -0.001 0.000 0.367 308 F C 1.369 177.224 175.800 0.093 0.000 1.126 308 F CA 0.343 58.384 58.000 0.069 0.000 1.321 308 F CB 0.522 39.566 39.000 0.074 0.000 1.094 308 F HN 0.267 nan 8.300 nan 0.000 0.594 309 T N 0.379 115.002 114.554 0.115 0.000 2.900 309 T HA 0.747 5.096 4.350 -0.001 0.000 0.295 309 T C -1.270 173.560 174.700 0.217 0.000 1.044 309 T CA -0.948 61.194 62.100 0.069 0.000 0.995 309 T CB 1.955 70.736 68.868 -0.145 0.000 1.072 309 T HN 0.668 nan 8.240 nan 0.000 0.473 310 W N -0.012 121.375 121.300 0.145 0.000 3.167 310 W HA 0.840 5.500 4.660 -0.001 0.000 0.324 310 W C -0.677 176.011 176.519 0.281 0.000 1.230 310 W CA -1.201 56.257 57.345 0.188 0.000 1.184 310 W CB 1.091 30.707 29.460 0.260 0.000 1.414 310 W HN 1.060 nan 8.180 nan 0.000 0.551 311 G N 0.679 109.714 108.800 0.391 0.000 2.623 311 G HA2 0.709 4.669 3.960 -0.001 0.000 0.290 311 G HA3 0.709 4.669 3.960 -0.001 0.000 0.290 311 G C -1.411 173.634 174.900 0.241 0.000 1.437 311 G CA -0.446 44.771 45.100 0.196 0.000 0.798 311 G HN 1.345 nan 8.290 nan 0.000 0.488 312 S N -1.565 114.244 115.700 0.182 0.000 2.596 312 S HA 0.933 5.402 4.470 -0.001 0.000 0.270 312 S C -0.790 173.911 174.600 0.168 0.000 1.155 312 S CA -0.073 58.257 58.200 0.216 0.000 0.827 312 S CB 1.732 65.089 63.200 0.261 0.000 1.130 312 S HN 2.446 nan 8.310 nan 0.000 0.467 313 A N 0.709 123.633 122.820 0.174 0.000 2.488 313 A HA 0.777 5.096 4.320 -0.001 0.000 0.298 313 A C -1.701 175.972 177.584 0.148 0.000 1.044 313 A CA -0.618 51.493 52.037 0.124 0.000 0.693 313 A CB 1.579 20.631 19.000 0.086 0.000 1.272 313 A HN 1.392 nan 8.150 nan 0.000 0.402 314 L N 2.909 124.206 121.223 0.123 0.000 2.305 314 L HA 0.766 5.106 4.340 -0.001 0.000 0.284 314 L C -1.207 175.695 176.870 0.053 0.000 1.013 314 L CA -0.287 54.621 54.840 0.113 0.000 0.819 314 L CB 1.652 43.784 42.059 0.123 0.000 1.227 314 L HN 0.480 nan 8.230 nan 0.000 0.417 315 V N 5.181 125.123 119.914 0.047 0.000 2.588 315 V HA 0.565 4.685 4.120 -0.001 0.000 0.304 315 V C -0.258 175.789 176.094 -0.079 0.000 1.042 315 V CA -0.764 61.483 62.300 -0.088 0.000 0.877 315 V CB 1.774 33.473 31.823 -0.206 0.000 0.996 315 V HN 0.741 nan 8.190 nan 0.000 0.425 316 R N 3.189 123.597 120.500 -0.154 0.000 2.246 316 R HA 0.560 4.899 4.340 -0.001 0.000 0.332 316 R C -1.032 175.173 176.300 -0.158 0.000 0.974 316 R CA -0.371 55.691 56.100 -0.063 0.000 0.837 316 R CB 0.597 30.873 30.300 -0.039 0.000 1.145 316 R HN 0.571 nan 8.270 nan 0.000 0.467 317 F N 0.000 119.982 119.950 0.053 0.000 2.286 317 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 317 F CA 0.000 58.028 58.000 0.047 0.000 1.383 317 F CB 0.000 39.031 39.000 0.052 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574