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 1yuh_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PDRLFTGLIG DATA SEQUENCE GTNNRGPGVP ARFSGSLIGD KAALTITGAQ TEDEAIYFcA LWYSNHWVFG DATA SEQUENCE GGTKLTVLGQ PKSSPSVTLF PPSSEELETN KATLVcTITD FYPGVVTVDW DATA SEQUENCE KVDGTPVTEG METTQPSKQS NNKYMASSYL TLSARAWERH ASYScQVTHE DATA SEQUENCE GHTVEKSLSR A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.494 177.584 -0.150 0.000 1.274 2 A CA 0.000 51.846 52.037 -0.318 0.000 0.836 2 A CB 0.000 18.519 19.000 -0.802 0.000 0.831 3 V N 2.656 122.494 119.914 -0.126 0.000 2.378 3 V HA 0.449 4.570 4.120 0.000 0.000 0.288 3 V C -0.176 175.869 176.094 -0.081 0.000 1.016 3 V CA -0.650 61.611 62.300 -0.064 0.000 0.840 3 V CB 1.600 33.403 31.823 -0.033 0.000 0.994 3 V HN 0.761 nan 8.190 nan 0.000 0.431 4 V N 4.483 124.358 119.914 -0.064 0.000 2.320 4 V HA 0.303 4.423 4.120 0.000 0.000 0.265 4 V C 0.568 176.644 176.094 -0.030 0.000 1.048 4 V CA 0.123 62.386 62.300 -0.061 0.000 0.865 4 V CB 1.558 33.341 31.823 -0.067 0.000 1.043 4 V HN 0.926 nan 8.190 nan 0.000 0.474 5 T N 5.553 120.091 114.554 -0.025 0.000 2.874 5 T HA 0.366 4.717 4.350 0.000 0.000 0.321 5 T C 0.063 174.764 174.700 0.002 0.000 1.075 5 T CA -0.226 61.868 62.100 -0.011 0.000 0.966 5 T CB 0.641 69.504 68.868 -0.008 0.000 1.001 5 T HN 0.762 nan 8.240 nan 0.000 0.476 6 Q N 2.512 122.308 119.800 -0.007 0.000 2.631 6 Q HA 0.288 4.628 4.340 0.000 0.000 0.184 6 Q C 0.417 176.430 176.000 0.022 0.000 1.157 6 Q CA -0.071 55.738 55.803 0.009 0.000 1.241 6 Q CB 0.484 29.200 28.738 -0.035 0.000 1.343 6 Q HN 0.663 nan 8.270 nan 0.000 0.671 7 E N -0.876 119.344 120.200 0.033 0.000 2.254 7 E HA 0.148 4.499 4.350 0.000 0.000 0.261 7 E C 0.588 177.188 176.600 0.000 0.000 1.051 7 E CA 0.137 56.551 56.400 0.023 0.000 0.902 7 E CB 1.478 31.202 29.700 0.040 0.000 1.168 7 E HN 0.643 nan 8.360 nan 0.000 0.423 8 S N -0.385 115.310 115.700 -0.008 0.000 2.441 8 S HA 0.329 4.800 4.470 0.000 0.000 0.224 8 S C 0.607 175.192 174.600 -0.025 0.000 1.043 8 S CA 0.070 58.257 58.200 -0.022 0.000 0.948 8 S CB 0.427 63.613 63.200 -0.023 0.000 0.810 8 S HN 0.587 nan 8.310 nan 0.000 0.504 9 A N 0.606 123.418 122.820 -0.014 0.000 2.577 9 A HA 0.697 5.017 4.320 0.000 0.000 0.297 9 A C -1.387 176.195 177.584 -0.002 0.000 1.060 9 A CA -1.016 51.013 52.037 -0.013 0.000 0.697 9 A CB 0.886 19.867 19.000 -0.032 0.000 1.281 9 A HN 0.857 nan 8.150 nan 0.000 0.402 10 L N -1.839 119.389 121.223 0.008 0.000 2.765 10 L HA 0.990 5.330 4.340 0.000 0.000 0.263 10 L C -0.621 176.259 176.870 0.018 0.000 1.068 10 L CA -0.708 54.138 54.840 0.009 0.000 0.903 10 L CB 1.727 43.792 42.059 0.010 0.000 1.512 10 L HN 0.503 nan 8.230 nan 0.000 0.404 11 T N -0.364 114.202 114.554 0.019 0.000 2.876 11 T HA 0.744 5.094 4.350 0.000 0.000 0.289 11 T C -0.805 173.909 174.700 0.023 0.000 1.014 11 T CA -0.559 61.561 62.100 0.033 0.000 0.986 11 T CB 1.774 70.672 68.868 0.050 0.000 1.021 11 T HN 0.858 nan 8.240 nan 0.000 0.458 12 T N 1.408 115.977 114.554 0.025 0.000 3.041 12 T HA 0.528 4.878 4.350 0.000 0.000 0.321 12 T C -0.702 174.009 174.700 0.019 0.000 1.184 12 T CA -0.712 61.394 62.100 0.010 0.000 1.050 12 T CB 1.000 69.859 68.868 -0.015 0.000 1.159 12 T HN 0.714 nan 8.240 nan 0.000 0.469 13 S N 5.564 121.272 115.700 0.015 0.000 2.499 13 S HA 0.497 4.967 4.470 0.000 0.000 0.275 13 S C -2.470 172.134 174.600 0.006 0.000 1.257 13 S CA -1.193 57.018 58.200 0.018 0.000 1.050 13 S CB 0.577 63.785 63.200 0.013 0.000 0.937 13 S HN 0.610 nan 8.310 nan 0.000 0.490 14 P HA 0.212 nan 4.420 nan 0.000 0.259 14 P C 0.986 178.280 177.300 -0.010 0.000 1.211 14 P CA 0.838 63.938 63.100 0.000 0.000 0.810 14 P CB 0.138 31.846 31.700 0.013 0.000 0.815 15 G N 3.014 111.800 108.800 -0.024 0.000 3.288 15 G HA2 -0.135 3.825 3.960 0.000 0.000 0.195 15 G HA3 -0.135 3.825 3.960 0.000 0.000 0.195 15 G C -0.133 174.745 174.900 -0.037 0.000 1.093 15 G CA -0.470 44.612 45.100 -0.029 0.000 0.852 15 G HN 0.472 nan 8.290 nan 0.000 0.453 16 E N 2.655 122.835 120.200 -0.033 0.000 2.383 16 E HA 0.430 4.780 4.350 0.000 0.000 0.264 16 E C 0.798 177.366 176.600 -0.053 0.000 1.050 16 E CA 0.487 56.866 56.400 -0.036 0.000 0.896 16 E CB 0.669 30.354 29.700 -0.025 0.000 0.982 16 E HN 0.574 nan 8.360 nan 0.000 0.424 17 T N -1.464 113.056 114.554 -0.056 0.000 2.860 17 T HA 0.389 4.740 4.350 0.000 0.000 0.299 17 T C 0.243 174.897 174.700 -0.077 0.000 1.045 17 T CA -0.775 61.280 62.100 -0.075 0.000 1.071 17 T CB 1.039 69.866 68.868 -0.068 0.000 0.985 17 T HN 0.210 nan 8.240 nan 0.000 0.537 18 V N 1.072 120.924 119.914 -0.102 0.000 2.851 18 V HA 0.516 4.636 4.120 0.000 0.000 0.307 18 V C -0.705 175.317 176.094 -0.120 0.000 1.129 18 V CA -0.644 61.598 62.300 -0.097 0.000 0.932 18 V CB 2.779 34.546 31.823 -0.094 0.000 1.024 18 V HN 1.170 nan 8.190 nan 0.000 0.426 19 T N 7.454 121.952 114.554 -0.094 0.000 2.853 19 T HA 0.535 4.886 4.350 0.000 0.000 0.317 19 T C -0.458 174.192 174.700 -0.082 0.000 1.059 19 T CA -0.151 61.889 62.100 -0.101 0.000 0.954 19 T CB 0.440 69.270 68.868 -0.064 0.000 0.994 19 T HN 0.354 nan 8.240 nan 0.000 0.479 20 L N 4.198 125.344 121.223 -0.128 0.000 2.331 20 L HA 0.423 4.763 4.340 0.000 0.000 0.278 20 L C 1.292 178.225 176.870 0.104 0.000 1.106 20 L CA -0.186 54.646 54.840 -0.013 0.000 0.824 20 L CB 0.693 42.748 42.059 -0.006 0.000 1.142 20 L HN 0.643 nan 8.230 nan 0.000 0.443 21 T N -0.958 113.707 114.554 0.184 0.000 2.944 21 T HA 0.570 4.920 4.350 0.000 0.000 0.284 21 T C -0.448 174.427 174.700 0.293 0.000 1.010 21 T CA -0.795 61.431 62.100 0.209 0.000 1.025 21 T CB 1.653 70.587 68.868 0.109 0.000 1.079 21 T HN 0.624 nan 8.240 nan 0.000 0.516 22 c N 3.687 122.436 118.600 0.249 0.000 3.027 22 c HA 0.513 5.084 4.570 0.000 0.000 0.350 22 c C -0.288 173.858 174.090 0.094 0.000 1.042 22 c CA -0.729 55.693 56.329 0.154 0.000 1.350 22 c CB -0.576 42.028 42.510 0.157 0.000 1.809 22 c HN 0.984 nan 8.230 nan 0.000 0.513 23 R N 3.002 123.534 120.500 0.054 0.000 2.549 23 R HA 0.761 5.101 4.340 0.000 0.000 0.267 23 R C -0.129 176.172 176.300 0.001 0.000 1.045 23 R CA -0.345 55.773 56.100 0.031 0.000 1.115 23 R CB 1.376 31.691 30.300 0.024 0.000 1.121 23 R HN 0.577 nan 8.270 nan 0.000 0.543 24 S N -0.668 115.023 115.700 -0.014 0.000 2.568 24 S HA 0.176 4.646 4.470 0.000 0.000 0.293 24 S C 1.148 175.719 174.600 -0.048 0.000 1.089 24 S CA -0.249 57.921 58.200 -0.049 0.000 0.945 24 S CB 1.516 64.671 63.200 -0.075 0.000 1.077 24 S HN 0.670 nan 8.310 nan 0.000 0.485 25 S N 2.108 117.767 115.700 -0.068 0.000 2.365 25 S HA -0.134 4.337 4.470 0.000 0.000 0.225 25 S C 1.057 175.640 174.600 -0.028 0.000 1.039 25 S CA 1.828 60.000 58.200 -0.047 0.000 1.033 25 S CB -1.567 61.598 63.200 -0.058 0.000 0.887 25 S HN 0.934 nan 8.310 nan 0.000 0.447 26 T N 0.341 114.872 114.554 -0.038 0.000 4.099 26 T HA 0.612 4.962 4.350 0.000 0.000 0.223 26 T C 1.221 175.926 174.700 0.008 0.000 0.968 26 T CA -0.064 62.040 62.100 0.006 0.000 0.966 26 T CB -0.563 68.343 68.868 0.063 0.000 1.328 26 T HN 0.976 nan 8.240 nan 0.000 0.783 27 G N 0.988 109.789 108.800 0.002 0.000 4.257 27 G HA2 0.158 4.118 3.960 0.000 0.000 0.270 27 G HA3 0.158 4.118 3.960 0.000 0.000 0.270 27 G C -0.052 174.850 174.900 0.003 0.000 1.717 27 G CA -0.360 44.742 45.100 0.004 0.000 1.170 27 G HN 1.665 nan 8.290 nan 0.000 0.642 28 A N -1.314 121.508 122.820 0.003 0.000 2.512 28 A HA 0.665 4.985 4.320 0.000 0.000 0.294 28 A C -0.281 177.308 177.584 0.009 0.000 1.054 28 A CA 0.404 52.446 52.037 0.008 0.000 0.756 28 A CB 1.529 20.535 19.000 0.011 0.000 1.293 28 A HN 1.759 nan 8.150 nan 0.000 0.395 29 V N 3.235 123.161 119.914 0.020 0.000 2.278 29 V HA 0.097 4.217 4.120 0.000 0.000 0.235 29 V C 1.440 177.553 176.094 0.031 0.000 1.281 29 V CA 1.191 63.507 62.300 0.028 0.000 1.351 29 V CB -0.887 30.970 31.823 0.056 0.000 1.411 29 V HN 0.983 nan 8.190 nan 0.000 0.491 30 T N 2.642 117.203 114.554 0.011 0.000 2.856 30 T HA 0.014 4.364 4.350 0.000 0.000 0.306 30 T C 1.659 176.368 174.700 0.016 0.000 1.062 30 T CA 0.437 62.543 62.100 0.011 0.000 1.083 30 T CB 1.028 69.892 68.868 -0.007 0.000 0.984 30 T HN 0.708 nan 8.240 nan 0.000 0.542 31 T N 2.547 117.124 114.554 0.040 0.000 2.822 31 T HA -0.181 4.169 4.350 0.000 0.000 0.270 31 T C 2.314 177.044 174.700 0.050 0.000 1.064 31 T CA 1.709 63.860 62.100 0.085 0.000 1.131 31 T CB -0.786 68.146 68.868 0.106 0.000 0.858 31 T HN 0.880 nan 8.240 nan 0.000 0.483 32 S N 2.627 118.272 115.700 -0.091 0.000 2.407 32 S HA -0.294 4.176 4.470 0.000 0.000 0.235 32 S C 1.755 175.920 174.600 -0.725 0.000 1.036 32 S CA 1.718 59.690 58.200 -0.379 0.000 1.013 32 S CB -0.922 62.139 63.200 -0.231 0.000 0.820 32 S HN 0.627 nan 8.310 nan 0.000 0.476 33 N N 0.559 119.073 118.700 -0.309 0.000 2.205 33 N HA -0.107 4.634 4.740 0.000 0.000 0.186 33 N C -0.316 175.174 175.510 -0.033 0.000 1.015 33 N CA 1.221 54.168 53.050 -0.172 0.000 0.862 33 N CB -0.477 37.997 38.487 -0.021 0.000 0.986 33 N HN 0.406 nan 8.380 nan 0.000 0.429 34 Y N -2.113 118.239 120.300 0.087 0.000 4.177 34 Y HA -0.250 4.301 4.550 0.000 0.000 0.227 34 Y C 0.535 176.546 175.900 0.185 0.000 1.154 34 Y CA -0.381 57.763 58.100 0.072 0.000 1.887 34 Y CB -2.680 35.738 38.460 -0.070 0.000 1.594 34 Y HN 0.135 nan 8.280 nan 0.000 0.668 35 A N 1.208 124.230 122.820 0.337 0.000 2.591 35 A HA -0.031 4.289 4.320 0.000 0.000 0.265 35 A C 0.738 178.546 177.584 0.372 0.000 0.946 35 A CA 1.172 53.415 52.037 0.343 0.000 0.928 35 A CB -0.084 19.103 19.000 0.312 0.000 0.816 35 A HN 0.524 nan 8.150 nan 0.000 0.466 36 N N 1.146 120.015 118.700 0.282 0.000 2.269 36 N HA 0.496 5.236 4.740 0.000 0.000 0.304 36 N C -1.644 173.832 175.510 -0.056 0.000 1.072 36 N CA -0.232 52.905 53.050 0.145 0.000 0.802 36 N CB 1.369 39.817 38.487 -0.065 0.000 1.348 36 N HN 0.696 nan 8.380 nan 0.000 0.484 37 W N 2.222 123.571 121.300 0.082 0.000 2.393 37 W HA 0.373 5.033 4.660 0.000 0.000 0.315 37 W C -0.407 176.202 176.519 0.150 0.000 1.009 37 W CA -0.635 56.794 57.345 0.141 0.000 1.313 37 W CB 1.172 30.715 29.460 0.137 0.000 1.269 37 W HN 0.075 nan 8.180 nan 0.000 0.420 38 V N 2.096 122.214 119.914 0.339 0.000 2.444 38 V HA 0.653 4.773 4.120 0.000 0.000 0.294 38 V C -0.487 175.831 176.094 0.374 0.000 1.022 38 V CA -1.133 61.350 62.300 0.306 0.000 0.850 38 V CB 1.153 33.110 31.823 0.223 0.000 0.992 38 V HN 0.551 nan 8.190 nan 0.000 0.426 39 Q N 2.932 122.839 119.800 0.179 0.000 2.245 39 Q HA 0.718 5.058 4.340 0.000 0.000 0.256 39 Q C -0.311 175.597 176.000 -0.153 0.000 0.942 39 Q CA -0.619 55.144 55.803 -0.067 0.000 0.896 39 Q CB 2.099 30.555 28.738 -0.470 0.000 1.272 39 Q HN 0.908 nan 8.270 nan 0.000 0.442 40 E N 1.412 121.408 120.200 -0.340 0.000 2.232 40 E HA 0.621 4.971 4.350 0.000 0.000 0.264 40 E C -0.752 175.644 176.600 -0.340 0.000 0.973 40 E CA -1.100 54.951 56.400 -0.582 0.000 0.849 40 E CB 1.956 30.903 29.700 -1.256 0.000 1.198 40 E HN 0.593 nan 8.360 nan 0.000 0.407 41 K N -0.321 119.924 120.400 -0.259 0.000 2.056 41 K HA 0.311 4.631 4.320 0.000 0.000 0.252 41 K C -2.551 173.990 176.600 -0.097 0.000 0.900 41 K CA -2.140 54.062 56.287 -0.140 0.000 0.763 41 K CB 0.940 33.386 32.500 -0.090 0.000 1.558 41 K HN 0.425 nan 8.250 nan 0.000 0.448 42 P HA -0.116 nan 4.420 nan 0.000 0.231 42 P C -1.152 176.126 177.300 -0.036 0.000 1.048 42 P CA 1.154 64.235 63.100 -0.032 0.000 0.925 42 P CB -1.200 30.490 31.700 -0.016 0.000 0.852 43 D N 3.229 123.608 120.400 -0.035 0.000 3.278 43 D HA -0.259 4.381 4.640 0.000 0.000 0.233 43 D C 0.478 176.757 176.300 -0.035 0.000 1.149 43 D CA 0.837 54.820 54.000 -0.029 0.000 0.957 43 D CB -1.051 39.740 40.800 -0.015 0.000 0.913 43 D HN 0.506 nan 8.370 nan 0.000 0.409 44 R N -0.828 119.635 120.500 -0.061 0.000 4.018 44 R HA -0.232 4.108 4.340 0.000 0.000 0.412 44 R C 0.215 176.506 176.300 -0.015 0.000 1.112 44 R CA 1.559 57.628 56.100 -0.051 0.000 1.358 44 R CB -1.634 28.672 30.300 0.010 0.000 1.925 44 R HN 0.672 nan 8.270 nan 0.000 0.561 45 L N 1.257 122.462 121.223 -0.030 0.000 2.500 45 L HA 0.152 4.493 4.340 0.000 0.000 0.272 45 L C 0.292 177.155 176.870 -0.013 0.000 1.149 45 L CA 0.338 55.186 54.840 0.013 0.000 0.897 45 L CB -0.143 41.915 42.059 -0.002 0.000 1.178 45 L HN -0.171 nan 8.230 nan 0.000 0.473 46 F N 1.980 121.881 119.950 -0.082 0.000 2.368 46 F HA 0.190 4.717 4.527 0.000 0.000 0.362 46 F C 1.086 176.843 175.800 -0.072 0.000 1.137 46 F CA -0.559 57.384 58.000 -0.094 0.000 1.161 46 F CB 0.994 39.904 39.000 -0.150 0.000 1.265 46 F HN 0.450 nan 8.300 nan 0.000 0.530 47 T N 0.609 115.209 114.554 0.077 0.000 2.771 47 T HA 0.612 4.962 4.350 0.000 0.000 0.291 47 T C 0.472 175.197 174.700 0.043 0.000 0.954 47 T CA -0.802 61.325 62.100 0.044 0.000 1.045 47 T CB 1.275 70.146 68.868 0.005 0.000 0.917 47 T HN 0.659 nan 8.240 nan 0.000 0.484 48 G N 2.285 111.106 108.800 0.035 0.000 2.403 48 G HA2 0.487 4.447 3.960 0.000 0.000 0.259 48 G HA3 0.487 4.447 3.960 0.000 0.000 0.259 48 G C 0.128 175.029 174.900 0.002 0.000 1.244 48 G CA -0.652 44.471 45.100 0.037 0.000 0.849 48 G HN 0.730 nan 8.290 nan 0.000 0.532 49 L N 1.862 123.109 121.223 0.039 0.000 2.675 49 L HA 0.497 4.837 4.340 0.000 0.000 0.178 49 L C 0.153 177.032 176.870 0.015 0.000 1.135 49 L CA 0.502 55.322 54.840 -0.034 0.000 0.855 49 L CB 0.445 42.498 42.059 -0.009 0.000 1.235 49 L HN 0.372 nan 8.230 nan 0.000 0.499 50 I N 0.505 121.163 120.570 0.147 0.000 2.512 50 I HA 0.493 4.663 4.170 0.000 0.000 0.287 50 I C -0.067 176.176 176.117 0.209 0.000 1.069 50 I CA -0.493 60.892 61.300 0.143 0.000 1.056 50 I CB 0.697 38.765 38.000 0.114 0.000 1.229 50 I HN 0.159 nan 8.210 nan 0.000 0.429 51 G N 2.618 111.499 108.800 0.135 0.000 2.371 51 G HA2 0.535 4.496 3.960 0.000 0.000 0.326 51 G HA3 0.535 4.496 3.960 0.000 0.000 0.326 51 G C 0.580 175.563 174.900 0.139 0.000 1.127 51 G CA -0.306 44.876 45.100 0.138 0.000 0.885 51 G HN 1.129 nan 8.290 nan 0.000 0.477 52 G N 1.333 110.243 108.800 0.184 0.000 2.314 52 G HA2 0.035 3.995 3.960 0.000 0.000 0.292 52 G HA3 0.035 3.995 3.960 0.000 0.000 0.292 52 G C 1.212 176.220 174.900 0.180 0.000 1.059 52 G CA 1.349 46.552 45.100 0.171 0.000 0.982 52 G HN 2.694 nan 8.290 nan 0.000 0.505 53 T N -4.362 110.327 114.554 0.224 0.000 11.377 53 T HA -0.424 3.927 4.350 0.000 0.000 0.415 53 T C 1.440 176.224 174.700 0.141 0.000 1.474 53 T CA 2.625 64.847 62.100 0.203 0.000 2.441 53 T CB -1.920 67.045 68.868 0.161 0.000 2.870 53 T HN 1.939 nan 8.240 nan 0.000 0.977 54 N N 0.206 118.969 118.700 0.106 0.000 2.113 54 N HA 0.147 4.887 4.740 0.000 0.000 0.223 54 N C -0.619 174.923 175.510 0.054 0.000 1.310 54 N CA -0.435 52.655 53.050 0.066 0.000 0.896 54 N CB 0.308 38.828 38.487 0.054 0.000 1.097 54 N HN 0.385 nan 8.380 nan 0.000 0.507 55 N N 2.026 120.761 118.700 0.058 0.000 2.406 55 N HA 0.162 4.902 4.740 0.000 0.000 0.251 55 N C -0.681 174.851 175.510 0.037 0.000 1.069 55 N CA -0.203 52.870 53.050 0.040 0.000 0.947 55 N CB 0.824 39.328 38.487 0.028 0.000 1.111 55 N HN 0.110 nan 8.380 nan 0.000 0.497 56 R N 1.066 121.583 120.500 0.030 0.000 2.484 56 R HA 0.157 4.498 4.340 0.000 0.000 0.293 56 R C 0.999 177.305 176.300 0.010 0.000 1.023 56 R CA -0.241 55.871 56.100 0.020 0.000 1.037 56 R CB 0.287 30.607 30.300 0.033 0.000 0.951 56 R HN 0.573 nan 8.270 nan 0.000 0.418 57 G N 4.323 113.120 108.800 -0.006 0.000 2.474 57 G HA2 0.010 3.970 3.960 0.000 0.000 0.233 57 G HA3 0.010 3.970 3.960 0.000 0.000 0.233 57 G C -1.866 173.033 174.900 -0.002 0.000 1.278 57 G CA -0.927 44.169 45.100 -0.008 0.000 0.861 57 G HN 0.466 nan 8.290 nan 0.000 0.567 58 P HA 0.131 nan 4.420 nan 0.000 0.258 58 P C 0.816 178.123 177.300 0.012 0.000 1.563 58 P CA 0.958 64.063 63.100 0.007 0.000 1.241 58 P CB 0.033 31.735 31.700 0.004 0.000 1.811 59 G N 1.501 110.314 108.800 0.021 0.000 2.260 59 G HA2 -0.186 3.775 3.960 0.000 0.000 0.179 59 G HA3 -0.186 3.775 3.960 0.000 0.000 0.179 59 G C -0.069 174.858 174.900 0.044 0.000 1.002 59 G CA -0.443 44.676 45.100 0.032 0.000 0.677 59 G HN 0.402 nan 8.290 nan 0.000 0.486 60 V N 3.098 123.024 119.914 0.020 0.000 2.493 60 V HA 0.282 4.402 4.120 0.000 0.000 0.292 60 V C -1.257 174.920 176.094 0.138 0.000 1.016 60 V CA -0.328 61.972 62.300 0.001 0.000 1.097 60 V CB 0.894 32.639 31.823 -0.130 0.000 0.947 60 V HN 0.172 nan 8.190 nan 0.000 0.479 61 P HA 0.174 nan 4.420 nan 0.000 0.271 61 P C -0.249 177.208 177.300 0.263 0.000 1.216 61 P CA -0.218 63.030 63.100 0.245 0.000 0.776 61 P CB 0.612 32.446 31.700 0.224 0.000 0.881 62 A N 3.566 126.468 122.820 0.137 0.000 3.052 62 A HA 0.045 4.365 4.320 0.000 0.000 0.266 62 A C 0.817 178.433 177.584 0.053 0.000 1.855 62 A CA 0.467 52.565 52.037 0.102 0.000 1.473 62 A CB -0.955 18.080 19.000 0.058 0.000 1.038 62 A HN 0.487 nan 8.150 nan 0.000 0.619 63 R N -0.059 120.465 120.500 0.040 0.000 2.493 63 R HA 0.268 4.608 4.340 0.000 0.000 0.177 63 R C -0.404 175.850 176.300 -0.077 0.000 0.861 63 R CA -0.069 55.973 56.100 -0.097 0.000 1.083 63 R CB -0.236 29.897 30.300 -0.278 0.000 1.328 63 R HN 0.445 nan 8.270 nan 0.000 0.615 64 F N 2.704 122.624 119.950 -0.050 0.000 2.580 64 F HA 0.010 4.537 4.527 -0.000 0.000 0.398 64 F C 0.237 175.985 175.800 -0.086 0.000 1.023 64 F CA 0.310 58.259 58.000 -0.085 0.000 1.188 64 F CB 0.129 39.102 39.000 -0.044 0.000 1.005 64 F HN -0.067 nan 8.300 nan 0.000 0.546 65 S N 1.888 117.616 115.700 0.046 0.000 2.454 65 S HA 0.576 5.046 4.470 0.000 0.000 0.306 65 S C 0.280 174.840 174.600 -0.067 0.000 1.100 65 S CA -0.885 57.305 58.200 -0.016 0.000 1.087 65 S CB 1.677 64.847 63.200 -0.049 0.000 1.019 65 S HN 0.898 nan 8.310 nan 0.000 0.480 66 G N 2.023 110.805 108.800 -0.030 0.000 2.519 66 G HA2 0.433 4.393 3.960 0.000 0.000 0.306 66 G HA3 0.433 4.393 3.960 0.000 0.000 0.306 66 G C -0.165 174.727 174.900 -0.012 0.000 0.965 66 G CA -0.620 44.465 45.100 -0.025 0.000 1.291 66 G HN 0.706 nan 8.290 nan 0.000 0.450 67 S N 2.846 118.526 115.700 -0.032 0.000 2.664 67 S HA 0.258 4.729 4.470 0.000 0.000 0.262 67 S C -0.222 174.396 174.600 0.030 0.000 1.229 67 S CA -0.715 57.482 58.200 -0.005 0.000 1.151 67 S CB 1.343 64.525 63.200 -0.030 0.000 1.054 67 S HN 0.551 nan 8.310 nan 0.000 0.483 68 L N 4.419 125.678 121.223 0.061 0.000 2.617 68 L HA 0.235 4.575 4.340 0.000 0.000 0.282 68 L C -0.775 176.128 176.870 0.054 0.000 1.174 68 L CA -0.276 54.611 54.840 0.079 0.000 1.016 68 L CB -0.227 41.883 42.059 0.085 0.000 1.337 68 L HN 0.592 nan 8.230 nan 0.000 0.460 69 I N 5.927 126.527 120.570 0.050 0.000 2.294 69 I HA 0.244 4.414 4.170 0.000 0.000 0.295 69 I C 1.295 177.433 176.117 0.036 0.000 1.098 69 I CA 0.516 61.837 61.300 0.035 0.000 1.277 69 I CB -0.523 37.493 38.000 0.025 0.000 1.434 69 I HN 0.842 nan 8.210 nan 0.000 0.498 70 G N 6.776 115.595 108.800 0.031 0.000 2.601 70 G HA2 -0.406 3.554 3.960 0.000 0.000 0.306 70 G HA3 -0.406 3.554 3.960 0.000 0.000 0.306 70 G C 1.043 175.961 174.900 0.030 0.000 1.172 70 G CA 0.654 45.770 45.100 0.027 0.000 0.966 70 G HN 0.499 nan 8.290 nan 0.000 0.542 71 D N 1.638 122.054 120.400 0.028 0.000 2.097 71 D HA -0.013 4.627 4.640 0.000 0.000 0.197 71 D C 1.344 177.667 176.300 0.038 0.000 0.984 71 D CA 2.013 56.029 54.000 0.028 0.000 0.826 71 D CB -0.152 40.661 40.800 0.022 0.000 0.973 71 D HN 0.737 nan 8.370 nan 0.000 0.460 72 K N -0.086 120.343 120.400 0.047 0.000 2.123 72 K HA 0.683 5.003 4.320 0.000 0.000 0.248 72 K C -0.534 176.124 176.600 0.095 0.000 0.969 72 K CA -0.903 55.423 56.287 0.066 0.000 0.882 72 K CB 1.598 34.137 32.500 0.065 0.000 1.080 72 K HN -0.017 nan 8.250 nan 0.000 0.441 73 A N 0.947 123.848 122.820 0.136 0.000 2.388 73 A HA 0.617 4.937 4.320 0.000 0.000 0.257 73 A C -0.482 177.247 177.584 0.242 0.000 1.095 73 A CA -0.201 51.955 52.037 0.199 0.000 0.791 73 A CB -0.067 19.094 19.000 0.268 0.000 1.029 73 A HN 0.897 nan 8.150 nan 0.000 0.489 74 A N 2.164 125.086 122.820 0.169 0.000 2.375 74 A HA 0.586 4.906 4.320 0.000 0.000 0.295 74 A C -0.740 176.738 177.584 -0.177 0.000 1.066 74 A CA -0.446 51.633 52.037 0.070 0.000 0.722 74 A CB 0.794 19.806 19.000 0.019 0.000 1.206 74 A HN 1.454 nan 8.150 nan 0.000 0.435 75 L N 2.114 123.000 121.223 -0.561 0.000 2.350 75 L HA 0.776 5.116 4.340 0.000 0.000 0.275 75 L C -0.106 176.501 176.870 -0.439 0.000 1.099 75 L CA 0.488 54.822 54.840 -0.844 0.000 0.808 75 L CB 1.626 42.589 42.059 -1.827 0.000 1.149 75 L HN 0.635 nan 8.230 nan 0.000 0.442 76 T N 5.588 119.966 114.554 -0.292 0.000 2.876 76 T HA 0.559 4.909 4.350 0.000 0.000 0.289 76 T C -0.441 174.140 174.700 -0.198 0.000 1.014 76 T CA -0.236 61.741 62.100 -0.206 0.000 0.986 76 T CB 1.179 69.966 68.868 -0.135 0.000 1.021 76 T HN 0.431 nan 8.240 nan 0.000 0.458 77 I N 3.248 123.677 120.570 -0.234 0.000 2.371 77 I HA 0.235 4.405 4.170 0.000 0.000 0.282 77 I C 0.620 176.589 176.117 -0.247 0.000 1.031 77 I CA -0.639 60.465 61.300 -0.328 0.000 1.180 77 I CB 1.118 38.866 38.000 -0.419 0.000 1.336 77 I HN 0.541 nan 8.210 nan 0.000 0.467 78 T N 3.608 118.035 114.554 -0.211 0.000 2.856 78 T HA 0.147 4.497 4.350 0.000 0.000 0.306 78 T C 1.240 175.844 174.700 -0.160 0.000 1.062 78 T CA 0.406 62.418 62.100 -0.148 0.000 1.083 78 T CB 0.827 69.630 68.868 -0.107 0.000 0.984 78 T HN 0.966 nan 8.240 nan 0.000 0.542 79 G N 1.323 110.056 108.800 -0.113 0.000 2.441 79 G HA2 -0.064 3.896 3.960 0.000 0.000 0.298 79 G HA3 -0.064 3.896 3.960 0.000 0.000 0.298 79 G C 0.347 175.180 174.900 -0.113 0.000 0.949 79 G CA -0.041 45.001 45.100 -0.097 0.000 1.072 79 G HN 1.273 nan 8.290 nan 0.000 0.512 80 A N -0.290 122.456 122.820 -0.123 0.000 2.591 80 A HA 0.391 4.712 4.320 0.000 0.000 0.244 80 A C 0.760 178.297 177.584 -0.078 0.000 1.031 80 A CA 0.880 52.841 52.037 -0.126 0.000 0.767 80 A CB 0.196 19.136 19.000 -0.100 0.000 0.942 80 A HN 0.724 nan 8.150 nan 0.000 0.514 81 Q N 1.183 120.938 119.800 -0.076 0.000 2.348 81 Q HA 0.308 4.648 4.340 0.000 0.000 0.271 81 Q C 1.001 177.005 176.000 0.008 0.000 1.067 81 Q CA -0.280 55.505 55.803 -0.030 0.000 0.839 81 Q CB 1.609 30.328 28.738 -0.031 0.000 1.354 81 Q HN 0.815 nan 8.270 nan 0.000 0.447 82 T N 0.801 115.368 114.554 0.022 0.000 2.882 82 T HA -0.195 4.155 4.350 0.000 0.000 0.268 82 T C 0.965 175.695 174.700 0.051 0.000 1.104 82 T CA 2.164 64.290 62.100 0.042 0.000 1.118 82 T CB 0.006 68.897 68.868 0.038 0.000 0.831 82 T HN 0.629 nan 8.240 nan 0.000 0.529 83 E N -0.421 119.808 120.200 0.049 0.000 2.403 83 E HA 0.155 4.505 4.350 0.000 0.000 0.188 83 E C 0.554 177.222 176.600 0.114 0.000 1.056 83 E CA 0.124 56.566 56.400 0.069 0.000 0.892 83 E CB 0.132 29.867 29.700 0.059 0.000 1.049 83 E HN 0.288 nan 8.360 nan 0.000 0.465 84 D N 0.624 121.096 120.400 0.119 0.000 2.513 84 D HA 0.034 4.674 4.640 0.000 0.000 0.222 84 D C -0.687 175.763 176.300 0.250 0.000 1.210 84 D CA -0.135 53.993 54.000 0.215 0.000 0.825 84 D CB 0.334 41.202 40.800 0.113 0.000 1.037 84 D HN 0.309 nan 8.370 nan 0.000 0.506 85 E N 1.187 121.481 120.200 0.157 0.000 2.070 85 E HA 0.481 4.831 4.350 0.000 0.000 0.282 85 E C -0.706 175.960 176.600 0.110 0.000 1.104 85 E CA -0.276 56.206 56.400 0.137 0.000 0.876 85 E CB 0.299 30.054 29.700 0.091 0.000 1.055 85 E HN 0.142 nan 8.360 nan 0.000 0.401 86 A N 3.964 126.871 122.820 0.146 0.000 2.564 86 A HA 0.484 4.804 4.320 0.000 0.000 0.291 86 A C -1.653 175.920 177.584 -0.019 0.000 1.102 86 A CA -0.844 51.189 52.037 -0.008 0.000 0.660 86 A CB 0.704 19.591 19.000 -0.188 0.000 1.283 86 A HN 0.460 nan 8.150 nan 0.000 0.430 87 I N 1.122 121.605 120.570 -0.145 0.000 2.315 87 I HA 0.420 4.590 4.170 0.000 0.000 0.291 87 I C -1.135 174.863 176.117 -0.199 0.000 1.006 87 I CA 0.126 61.365 61.300 -0.102 0.000 1.265 87 I CB 0.486 38.441 38.000 -0.074 0.000 1.387 87 I HN 0.435 nan 8.210 nan 0.000 0.475 88 Y N 6.162 126.470 120.300 0.012 0.000 2.328 88 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 88 Y C -0.389 175.454 175.900 -0.096 0.000 1.008 88 Y CA -0.436 57.756 58.100 0.152 0.000 1.129 88 Y CB 0.813 39.498 38.460 0.374 0.000 1.185 88 Y HN 0.299 nan 8.280 nan 0.000 0.476 89 F N 2.402 122.468 119.950 0.193 0.000 2.420 89 F HA 0.444 4.971 4.527 0.000 0.000 0.342 89 F C 0.211 175.884 175.800 -0.211 0.000 1.113 89 F CA -1.072 56.980 58.000 0.086 0.000 1.059 89 F CB 0.983 40.145 39.000 0.270 0.000 1.128 89 F HN 0.456 nan 8.300 nan 0.000 0.475 90 c N 3.439 121.796 118.600 -0.405 0.000 2.366 90 c HA 0.934 5.504 4.570 0.000 0.000 0.345 90 c C -0.329 173.551 174.090 -0.351 0.000 1.209 90 c CA -0.309 55.522 56.329 -0.829 0.000 2.050 90 c CB -0.204 41.664 42.510 -1.071 0.000 2.359 90 c HN 0.953 nan 8.230 nan 0.000 0.527 91 A N 5.656 128.256 122.820 -0.366 0.000 2.357 91 A HA 0.724 5.044 4.320 0.000 0.000 0.295 91 A C -1.447 176.213 177.584 0.126 0.000 1.121 91 A CA -0.378 51.464 52.037 -0.326 0.000 0.742 91 A CB 0.741 19.241 19.000 -0.834 0.000 1.181 91 A HN 0.791 nan 8.150 nan 0.000 0.454 92 L N 2.766 124.082 121.223 0.155 0.000 2.313 92 L HA 0.395 4.736 4.340 0.000 0.000 0.283 92 L C -0.235 176.700 176.870 0.109 0.000 1.013 92 L CA -0.420 54.533 54.840 0.189 0.000 0.816 92 L CB 1.370 43.442 42.059 0.022 0.000 1.236 92 L HN 0.812 nan 8.230 nan 0.000 0.419 93 W N 5.160 126.253 121.300 -0.345 0.000 2.581 93 W HA 0.017 4.678 4.660 0.001 0.000 0.359 93 W C -0.612 175.671 176.519 -0.393 0.000 1.167 93 W CA -0.570 56.366 57.345 -0.681 0.000 1.517 93 W CB 0.360 29.072 29.460 -1.247 0.000 1.519 93 W HN 0.510 nan 8.180 nan 0.000 0.431 94 Y N 7.340 127.133 120.300 -0.845 0.000 2.758 94 Y HA -0.047 4.503 4.550 0.000 0.000 0.351 94 Y C 1.705 177.042 175.900 -0.938 0.000 1.214 94 Y CA 0.456 58.095 58.100 -0.768 0.000 1.983 94 Y CB -0.647 37.378 38.460 -0.726 0.000 2.062 94 Y HN 0.658 nan 8.280 nan 0.000 0.416 95 S N 0.531 115.709 115.700 -0.870 0.000 3.379 95 S HA -0.400 4.070 4.470 0.000 0.000 0.389 95 S C 0.803 174.797 174.600 -1.010 0.000 1.477 95 S CA 2.052 59.775 58.200 -0.795 0.000 3.394 95 S CB -1.352 61.574 63.200 -0.456 0.000 1.624 95 S HN 0.699 nan 8.310 nan 0.000 0.489 96 N N 2.820 121.019 118.700 -0.834 0.000 2.480 96 N HA 0.343 5.084 4.740 0.000 0.000 0.281 96 N C -0.469 174.747 175.510 -0.490 0.000 1.381 96 N CA 0.463 53.170 53.050 -0.570 0.000 0.903 96 N CB 0.873 39.255 38.487 -0.175 0.000 1.274 96 N HN 1.011 nan 8.380 nan 0.000 0.505 97 H N -3.392 114.980 119.070 -1.162 0.000 2.987 97 H HA 0.126 4.682 4.556 0.000 0.000 0.285 97 H C -1.770 173.402 175.328 -0.259 0.000 1.176 97 H CA -0.949 54.816 56.048 -0.471 0.000 1.596 97 H CB -0.490 29.213 29.762 -0.098 0.000 2.044 97 H HN -0.068 nan 8.280 nan 0.000 0.500 98 W N 2.743 124.132 121.300 0.149 0.000 2.184 98 W HA 0.479 5.139 4.660 0.001 0.000 0.338 98 W C -0.261 176.278 176.519 0.033 0.000 1.257 98 W CA -0.485 56.939 57.345 0.131 0.000 1.243 98 W CB 1.557 31.118 29.460 0.168 0.000 1.122 98 W HN 0.546 nan 8.180 nan 0.000 0.585 99 V N 4.566 124.616 119.914 0.227 0.000 2.655 99 V HA 0.390 4.510 4.120 0.000 0.000 0.301 99 V C -1.247 174.853 176.094 0.011 0.000 1.082 99 V CA -1.261 61.113 62.300 0.124 0.000 0.899 99 V CB 0.427 32.278 31.823 0.047 0.000 1.014 99 V HN 0.333 nan 8.190 nan 0.000 0.429 100 F N 5.110 125.129 119.950 0.115 0.000 2.467 100 F HA 0.626 5.154 4.527 0.000 0.000 0.362 100 F C 1.392 177.241 175.800 0.082 0.000 1.090 100 F CA 1.072 59.129 58.000 0.095 0.000 1.202 100 F CB 1.259 40.323 39.000 0.107 0.000 1.113 100 F HN 0.645 nan 8.300 nan 0.000 0.541 101 G N 1.591 110.536 108.800 0.242 0.000 2.634 101 G HA2 0.352 4.312 3.960 0.000 0.000 0.255 101 G HA3 0.352 4.312 3.960 0.000 0.000 0.255 101 G C 1.032 176.021 174.900 0.148 0.000 1.205 101 G CA -0.290 44.879 45.100 0.115 0.000 0.884 101 G HN 0.904 nan 8.290 nan 0.000 0.549 102 G N -1.255 107.560 108.800 0.025 0.000 2.744 102 G HA2 0.468 4.429 3.960 0.000 0.000 0.211 102 G HA3 0.468 4.429 3.960 0.000 0.000 0.211 102 G C 1.048 175.775 174.900 -0.289 0.000 1.143 102 G CA 0.932 46.027 45.100 -0.008 0.000 0.788 102 G HN 1.948 nan 8.290 nan 0.000 0.534 103 G N -1.258 107.258 108.800 -0.475 0.000 2.756 103 G HA2 0.182 4.143 3.960 0.000 0.000 0.678 103 G HA3 0.182 4.143 3.960 0.000 0.000 0.678 103 G C -0.355 174.380 174.900 -0.275 0.000 1.349 103 G CA -0.381 44.297 45.100 -0.702 0.000 0.847 103 G HN 0.974 nan 8.290 nan 0.000 0.548 104 T N -0.497 113.954 114.554 -0.171 0.000 2.876 104 T HA 0.665 5.015 4.350 0.000 0.000 0.289 104 T C -0.093 174.608 174.700 0.002 0.000 1.014 104 T CA -0.678 61.404 62.100 -0.029 0.000 0.986 104 T CB 2.362 71.276 68.868 0.076 0.000 1.021 104 T HN 0.760 nan 8.240 nan 0.000 0.458 105 K N 2.379 122.778 120.400 -0.002 0.000 2.172 105 K HA 0.526 4.846 4.320 0.000 0.000 0.276 105 K C -0.970 175.671 176.600 0.067 0.000 1.013 105 K CA -0.814 55.483 56.287 0.018 0.000 0.913 105 K CB 0.770 33.246 32.500 -0.039 0.000 1.055 105 K HN 0.469 nan 8.250 nan 0.000 0.461 106 L N 2.718 124.014 121.223 0.122 0.000 2.334 106 L HA 0.408 4.748 4.340 0.000 0.000 0.273 106 L C -0.603 176.310 176.870 0.072 0.000 1.013 106 L CA -0.471 54.437 54.840 0.114 0.000 0.816 106 L CB 2.230 44.408 42.059 0.199 0.000 1.278 106 L HN 0.767 nan 8.230 nan 0.000 0.431 107 T N 2.167 116.753 114.554 0.054 0.000 2.840 107 T HA 0.284 4.635 4.350 0.000 0.000 0.287 107 T C -0.103 174.646 174.700 0.081 0.000 0.991 107 T CA -0.360 61.775 62.100 0.057 0.000 0.964 107 T CB 1.358 70.252 68.868 0.043 0.000 0.954 107 T HN 0.379 nan 8.240 nan 0.000 0.438 108 V N 3.899 123.868 119.914 0.092 0.000 2.162 108 V HA 0.297 4.417 4.120 0.000 0.000 0.255 108 V C 1.191 177.358 176.094 0.123 0.000 1.304 108 V CA -0.715 61.636 62.300 0.085 0.000 1.198 108 V CB -0.800 31.063 31.823 0.067 0.000 1.333 108 V HN 0.835 nan 8.190 nan 0.000 0.493 109 L N 4.653 125.960 121.223 0.139 0.000 7.973 109 L HA -0.061 4.279 4.340 0.000 0.000 0.345 109 L C 1.615 178.556 176.870 0.119 0.000 1.761 109 L CA 1.372 56.310 54.840 0.164 0.000 0.442 109 L CB -1.470 40.640 42.059 0.086 0.000 1.393 109 L HN 0.901 nan 8.230 nan 0.000 0.225 110 G N 0.403 109.256 108.800 0.088 0.000 3.152 110 G HA2 -0.402 3.558 3.960 0.000 0.000 0.407 110 G HA3 -0.402 3.558 3.960 0.000 0.000 0.407 110 G C 0.275 175.139 174.900 -0.059 0.000 0.933 110 G CA 1.020 46.149 45.100 0.049 0.000 0.773 110 G HN 0.695 nan 8.290 nan 0.000 1.074 111 Q N 1.605 121.308 119.800 -0.161 0.000 2.322 111 Q HA 0.370 4.710 4.340 0.000 0.000 0.256 111 Q C -2.142 173.464 176.000 -0.657 0.000 0.960 111 Q CA -1.721 53.886 55.803 -0.326 0.000 0.934 111 Q CB 1.328 29.924 28.738 -0.236 0.000 1.200 111 Q HN 0.226 nan 8.270 nan 0.000 0.435 112 P HA -0.242 nan 4.420 nan 0.000 0.275 112 P C -0.771 176.320 177.300 -0.349 0.000 1.181 112 P CA 0.988 63.903 63.100 -0.308 0.000 0.771 112 P CB 0.361 31.967 31.700 -0.157 0.000 0.762 113 K N 0.909 121.230 120.400 -0.132 0.000 2.333 113 K HA 0.359 4.679 4.320 0.000 0.000 0.241 113 K C -0.153 176.509 176.600 0.103 0.000 1.193 113 K CA -0.375 55.931 56.287 0.031 0.000 1.142 113 K CB -0.049 32.504 32.500 0.089 0.000 1.731 113 K HN 0.124 nan 8.250 nan 0.000 0.344 114 S N 1.179 116.943 115.700 0.106 0.000 2.655 114 S HA 0.220 4.690 4.470 0.000 0.000 0.265 114 S C 0.508 175.244 174.600 0.228 0.000 1.240 114 S CA -0.717 57.559 58.200 0.127 0.000 0.986 114 S CB 1.181 64.421 63.200 0.066 0.000 0.985 114 S HN 0.743 nan 8.310 nan 0.000 0.562 115 S N 0.772 116.557 115.700 0.142 0.000 2.590 115 S HA 0.593 5.063 4.470 0.000 0.000 0.282 115 S C -3.037 171.510 174.600 -0.088 0.000 1.136 115 S CA -1.349 56.877 58.200 0.042 0.000 1.030 115 S CB -0.395 62.817 63.200 0.019 0.000 1.195 115 S HN 0.391 nan 8.310 nan 0.000 0.506 116 P HA 0.330 nan 4.420 nan 0.000 0.292 116 P C -0.767 176.522 177.300 -0.017 0.000 1.326 116 P CA -0.544 62.514 63.100 -0.070 0.000 0.787 116 P CB 0.874 32.470 31.700 -0.174 0.000 0.903 117 S N 2.452 118.170 115.700 0.031 0.000 3.455 117 S HA 0.149 4.619 4.470 0.000 0.000 0.288 117 S C 0.501 175.115 174.600 0.023 0.000 1.231 117 S CA -0.596 57.617 58.200 0.022 0.000 1.031 117 S CB -1.020 62.201 63.200 0.034 0.000 1.570 117 S HN 0.181 nan 8.310 nan 0.000 0.519 118 V N 3.678 123.587 119.914 -0.009 0.000 2.655 118 V HA 0.273 4.393 4.120 0.000 0.000 0.300 118 V C 0.635 176.722 176.094 -0.011 0.000 1.044 118 V CA 0.350 62.638 62.300 -0.020 0.000 1.095 118 V CB 1.207 32.992 31.823 -0.063 0.000 0.952 118 V HN 0.895 nan 8.190 nan 0.000 0.485 119 T N 5.806 120.367 114.554 0.010 0.000 3.170 119 T HA 0.373 4.724 4.350 0.000 0.000 0.315 119 T C -0.668 174.016 174.700 -0.026 0.000 0.967 119 T CA -0.400 61.674 62.100 -0.044 0.000 1.024 119 T CB 1.050 69.889 68.868 -0.049 0.000 1.018 119 T HN 0.564 nan 8.240 nan 0.000 0.449 120 L N 3.452 124.641 121.223 -0.055 0.000 2.466 120 L HA 0.821 5.162 4.340 0.000 0.000 0.257 120 L C -1.242 175.581 176.870 -0.078 0.000 1.189 120 L CA 0.195 55.087 54.840 0.085 0.000 0.813 120 L CB 0.159 42.318 42.059 0.168 0.000 1.118 120 L HN 0.497 nan 8.230 nan 0.000 0.471 121 F N 0.936 120.958 119.950 0.120 0.000 2.594 121 F HA 0.704 5.231 4.527 0.000 0.000 0.335 121 F C -2.038 173.778 175.800 0.027 0.000 1.058 121 F CA -1.791 56.244 58.000 0.059 0.000 0.981 121 F CB 1.373 40.390 39.000 0.027 0.000 1.289 121 F HN 0.431 nan 8.300 nan 0.000 0.490 122 P HA 0.282 nan 4.420 nan 0.000 0.281 122 P C -2.689 174.531 177.300 -0.134 0.000 1.249 122 P CA -1.491 61.609 63.100 0.001 0.000 0.810 122 P CB 0.344 32.055 31.700 0.017 0.000 1.008 123 P HA 0.089 nan 4.420 nan 0.000 0.270 123 P C -0.089 177.028 177.300 -0.304 0.000 1.242 123 P CA 0.220 63.044 63.100 -0.460 0.000 0.768 123 P CB 0.229 31.415 31.700 -0.858 0.000 0.820 124 S N 2.505 118.104 115.700 -0.167 0.000 2.564 124 S HA 0.081 4.552 4.470 0.000 0.000 0.278 124 S C 1.768 176.308 174.600 -0.099 0.000 1.333 124 S CA 0.151 58.291 58.200 -0.100 0.000 1.048 124 S CB 0.155 63.323 63.200 -0.053 0.000 0.900 124 S HN 0.528 nan 8.310 nan 0.000 0.505 125 S N 3.659 119.322 115.700 -0.063 0.000 2.422 125 S HA -0.265 4.205 4.470 0.000 0.000 0.241 125 S C 1.499 176.073 174.600 -0.043 0.000 1.076 125 S CA 1.901 60.074 58.200 -0.044 0.000 1.066 125 S CB -0.843 62.345 63.200 -0.021 0.000 0.890 125 S HN 0.872 nan 8.310 nan 0.000 0.465 126 E N 2.579 122.754 120.200 -0.042 0.000 2.023 126 E HA -0.216 4.134 4.350 0.000 0.000 0.196 126 E C 2.272 178.845 176.600 -0.045 0.000 1.003 126 E CA 1.520 57.898 56.400 -0.037 0.000 0.809 126 E CB -0.777 28.903 29.700 -0.033 0.000 0.755 126 E HN 0.959 nan 8.360 nan 0.000 0.449 127 E N 1.601 121.764 120.200 -0.061 0.000 2.268 127 E HA -0.131 4.219 4.350 0.000 0.000 0.195 127 E C 2.188 178.750 176.600 -0.064 0.000 0.995 127 E CA 0.433 56.795 56.400 -0.063 0.000 0.836 127 E CB -0.468 29.185 29.700 -0.078 0.000 0.763 127 E HN 0.189 nan 8.360 nan 0.000 0.491 128 L N 0.914 122.092 121.223 -0.075 0.000 2.261 128 L HA -0.162 4.178 4.340 0.000 0.000 0.216 128 L C 1.811 178.666 176.870 -0.026 0.000 1.114 128 L CA 1.645 56.451 54.840 -0.057 0.000 0.777 128 L CB -0.504 41.519 42.059 -0.060 0.000 0.910 128 L HN 0.113 nan 8.230 nan 0.000 0.440 129 E N -0.863 119.322 120.200 -0.024 0.000 2.107 129 E HA -0.137 4.213 4.350 0.000 0.000 0.191 129 E C 1.990 178.583 176.600 -0.012 0.000 0.982 129 E CA 1.572 57.964 56.400 -0.013 0.000 0.809 129 E CB -0.153 29.539 29.700 -0.013 0.000 0.756 129 E HN 0.489 nan 8.360 nan 0.000 0.459 130 T N -1.878 112.666 114.554 -0.018 0.000 3.118 130 T HA -0.022 4.328 4.350 0.000 0.000 0.260 130 T C 0.748 175.441 174.700 -0.011 0.000 1.139 130 T CA 0.580 62.671 62.100 -0.014 0.000 1.085 130 T CB -0.242 68.615 68.868 -0.019 0.000 0.934 130 T HN 0.174 nan 8.240 nan 0.000 0.518 131 N N -0.165 118.528 118.700 -0.012 0.000 2.936 131 N HA -0.126 4.615 4.740 0.000 0.000 0.236 131 N C -0.618 174.888 175.510 -0.007 0.000 0.930 131 N CA 0.709 53.757 53.050 -0.003 0.000 0.966 131 N CB -0.720 37.773 38.487 0.010 0.000 1.090 131 N HN 0.445 nan 8.380 nan 0.000 0.592 132 K N 1.294 121.680 120.400 -0.024 0.000 2.237 132 K HA 0.542 4.862 4.320 0.000 0.000 0.270 132 K C 0.098 176.649 176.600 -0.081 0.000 1.015 132 K CA 0.199 56.464 56.287 -0.037 0.000 0.949 132 K CB 1.423 33.901 32.500 -0.037 0.000 0.976 132 K HN 0.261 nan 8.250 nan 0.000 0.472 133 A N 1.763 124.519 122.820 -0.107 0.000 2.429 133 A HA 0.450 4.771 4.320 0.000 0.000 0.289 133 A C -0.812 176.649 177.584 -0.205 0.000 1.043 133 A CA -0.752 51.145 52.037 -0.234 0.000 0.722 133 A CB 0.957 19.736 19.000 -0.368 0.000 1.243 133 A HN 0.593 nan 8.150 nan 0.000 0.415 134 T N 1.406 115.834 114.554 -0.210 0.000 2.807 134 T HA 0.659 5.010 4.350 0.000 0.000 0.279 134 T C -0.430 174.204 174.700 -0.110 0.000 0.993 134 T CA -0.433 61.598 62.100 -0.115 0.000 0.970 134 T CB 1.054 69.907 68.868 -0.024 0.000 0.950 134 T HN 0.435 nan 8.240 nan 0.000 0.441 135 L N 2.985 124.173 121.223 -0.057 0.000 2.272 135 L HA 0.637 4.977 4.340 0.000 0.000 0.289 135 L C -0.486 176.453 176.870 0.115 0.000 1.032 135 L CA -0.985 53.850 54.840 -0.009 0.000 0.810 135 L CB 1.429 43.385 42.059 -0.171 0.000 1.205 135 L HN 0.445 nan 8.230 nan 0.000 0.422 136 V N 2.112 122.111 119.914 0.143 0.000 2.495 136 V HA 0.304 4.424 4.120 0.000 0.000 0.298 136 V C -0.449 175.832 176.094 0.311 0.000 1.031 136 V CA -0.655 61.672 62.300 0.045 0.000 0.871 136 V CB 1.952 33.690 31.823 -0.142 0.000 0.988 136 V HN 0.859 nan 8.190 nan 0.000 0.432 137 c N 4.016 122.739 118.600 0.205 0.000 2.271 137 c HA 0.531 5.101 4.570 0.000 0.000 0.323 137 c C 0.839 174.951 174.090 0.037 0.000 1.245 137 c CA -0.183 56.212 56.329 0.110 0.000 1.548 137 c CB 0.003 42.370 42.510 -0.237 0.000 2.214 137 c HN 0.958 nan 8.230 nan 0.000 0.477 138 T N 7.551 122.195 114.554 0.151 0.000 2.992 138 T HA 0.310 4.660 4.350 0.000 0.000 0.299 138 T C -0.007 174.741 174.700 0.080 0.000 1.027 138 T CA 0.349 62.526 62.100 0.128 0.000 1.001 138 T CB -0.552 68.485 68.868 0.281 0.000 1.005 138 T HN 0.565 nan 8.240 nan 0.000 0.599 139 I N 4.211 124.811 120.570 0.051 0.000 2.306 139 I HA 0.376 4.546 4.170 0.000 0.000 0.288 139 I C 0.790 177.022 176.117 0.192 0.000 1.036 139 I CA -0.273 61.056 61.300 0.048 0.000 1.221 139 I CB 0.838 38.809 38.000 -0.049 0.000 1.385 139 I HN 0.521 nan 8.210 nan 0.000 0.472 140 T N 0.591 115.264 114.554 0.198 0.000 2.841 140 T HA 0.397 4.747 4.350 0.000 0.000 0.296 140 T C -0.148 174.675 174.700 0.205 0.000 1.166 140 T CA -0.521 61.716 62.100 0.228 0.000 1.007 140 T CB 1.972 70.913 68.868 0.120 0.000 1.253 140 T HN 0.564 nan 8.240 nan 0.000 0.511 141 D N -0.463 120.008 120.400 0.120 0.000 3.077 141 D HA -0.128 4.512 4.640 0.000 0.000 0.212 141 D C -0.183 176.223 176.300 0.177 0.000 1.125 141 D CA 1.371 55.425 54.000 0.090 0.000 0.970 141 D CB -1.868 38.982 40.800 0.083 0.000 1.110 141 D HN 0.675 nan 8.370 nan 0.000 0.419 142 F N 0.055 120.101 119.950 0.159 0.000 2.396 142 F HA 0.603 5.131 4.527 0.001 0.000 0.343 142 F C -0.442 175.652 175.800 0.490 0.000 1.104 142 F CA -0.955 57.200 58.000 0.257 0.000 1.161 142 F CB 0.750 39.820 39.000 0.116 0.000 1.146 142 F HN -0.109 nan 8.300 nan 0.000 0.522 143 Y N 5.409 126.079 120.300 0.617 0.000 2.470 143 Y HA 0.526 5.076 4.550 -0.000 0.000 0.341 143 Y C -2.743 173.302 175.900 0.241 0.000 1.021 143 Y CA -3.158 55.182 58.100 0.400 0.000 1.025 143 Y CB 2.270 40.861 38.460 0.217 0.000 1.266 143 Y HN 0.536 nan 8.280 nan 0.000 0.448 144 P HA 0.111 nan 4.420 nan 0.000 0.274 144 P C 0.555 177.927 177.300 0.119 0.000 1.260 144 P CA 0.247 63.375 63.100 0.046 0.000 0.793 144 P CB 0.778 32.470 31.700 -0.014 0.000 1.048 145 G N -0.288 108.431 108.800 -0.135 0.000 2.687 145 G HA2 -0.002 3.958 3.960 0.000 0.000 0.209 145 G HA3 -0.002 3.958 3.960 0.000 0.000 0.209 145 G C 0.515 175.451 174.900 0.060 0.000 1.146 145 G CA 0.197 45.096 45.100 -0.334 0.000 0.787 145 G HN 0.485 nan 8.290 nan 0.000 0.532 146 V N -1.687 118.247 119.914 0.033 0.000 2.204 146 V HA 0.649 4.770 4.120 0.000 0.000 0.264 146 V C -0.109 175.926 176.094 -0.099 0.000 1.106 146 V CA -1.177 61.091 62.300 -0.053 0.000 0.947 146 V CB 0.839 32.615 31.823 -0.078 0.000 1.164 146 V HN -0.087 nan 8.190 nan 0.000 0.461 147 V N 3.056 122.848 119.914 -0.203 0.000 2.975 147 V HA 0.718 4.839 4.120 0.000 0.000 0.318 147 V C 0.416 176.385 176.094 -0.208 0.000 1.077 147 V CA 0.143 62.286 62.300 -0.263 0.000 1.000 147 V CB 2.496 33.869 31.823 -0.749 0.000 1.066 147 V HN 0.923 nan 8.190 nan 0.000 0.452 148 T N 1.914 116.363 114.554 -0.174 0.000 2.940 148 T HA 0.671 5.021 4.350 0.000 0.000 0.288 148 T C -1.165 173.433 174.700 -0.169 0.000 1.045 148 T CA -0.361 61.655 62.100 -0.140 0.000 1.018 148 T CB 1.544 70.352 68.868 -0.100 0.000 1.151 148 T HN 0.806 nan 8.240 nan 0.000 0.529 149 V N 1.372 121.201 119.914 -0.141 0.000 2.407 149 V HA 0.693 4.813 4.120 0.000 0.000 0.291 149 V C -1.113 174.899 176.094 -0.137 0.000 1.018 149 V CA -0.922 61.264 62.300 -0.190 0.000 0.842 149 V CB 1.182 32.886 31.823 -0.198 0.000 0.996 149 V HN 0.755 nan 8.190 nan 0.000 0.426 150 D N 3.870 124.175 120.400 -0.157 0.000 2.375 150 D HA 0.607 5.247 4.640 0.000 0.000 0.247 150 D C -1.221 175.058 176.300 -0.035 0.000 1.061 150 D CA 0.152 54.116 54.000 -0.059 0.000 0.834 150 D CB 1.862 42.641 40.800 -0.037 0.000 1.247 150 D HN 0.720 nan 8.370 nan 0.000 0.489 151 W N 1.682 122.982 121.300 -0.001 0.000 2.702 151 W HA 0.481 5.141 4.660 0.001 0.000 0.331 151 W C -0.473 176.034 176.519 -0.020 0.000 1.049 151 W CA -0.923 56.427 57.345 0.008 0.000 1.230 151 W CB 1.616 31.094 29.460 0.031 0.000 1.408 151 W HN -0.024 nan 8.180 nan 0.000 0.492 152 K N 2.297 122.850 120.400 0.256 0.000 2.507 152 K HA 0.291 4.611 4.320 0.000 0.000 0.252 152 K C -0.071 176.464 176.600 -0.107 0.000 0.943 152 K CA -0.620 55.698 56.287 0.051 0.000 0.808 152 K CB 1.991 34.508 32.500 0.030 0.000 1.142 152 K HN 0.287 nan 8.250 nan 0.000 0.426 153 V N 1.276 121.011 119.914 -0.300 0.000 3.306 153 V HA -0.013 4.107 4.120 0.000 0.000 0.264 153 V C -0.495 175.209 176.094 -0.649 0.000 1.149 153 V CA 1.090 62.954 62.300 -0.727 0.000 1.143 153 V CB -0.437 30.908 31.823 -0.797 0.000 0.767 153 V HN 0.903 nan 8.190 nan 0.000 0.476 154 D N -2.345 117.880 120.400 -0.293 0.000 3.017 154 D HA 0.387 5.027 4.640 0.000 0.000 0.153 154 D C 0.528 176.781 176.300 -0.079 0.000 1.112 154 D CA 0.676 54.591 54.000 -0.141 0.000 1.630 154 D CB 0.113 40.869 40.800 -0.074 0.000 1.144 154 D HN 0.188 nan 8.370 nan 0.000 0.770 155 G N 1.228 109.992 108.800 -0.060 0.000 3.444 155 G HA2 -0.366 3.594 3.960 0.000 0.000 0.222 155 G HA3 -0.366 3.594 3.960 0.000 0.000 0.222 155 G C 0.682 175.560 174.900 -0.038 0.000 1.358 155 G CA 0.441 45.520 45.100 -0.034 0.000 0.880 155 G HN 1.089 nan 8.290 nan 0.000 0.555 156 T N 2.927 117.449 114.554 -0.055 0.000 2.476 156 T HA 0.377 4.728 4.350 0.000 0.000 0.236 156 T C -1.782 172.886 174.700 -0.053 0.000 1.100 156 T CA 0.287 62.353 62.100 -0.057 0.000 1.485 156 T CB 0.452 69.272 68.868 -0.080 0.000 1.093 156 T HN 0.682 nan 8.240 nan 0.000 0.495 157 P HA 0.095 nan 4.420 nan 0.000 0.265 157 P C 0.093 177.400 177.300 0.011 0.000 1.222 157 P CA -0.352 62.756 63.100 0.013 0.000 0.767 157 P CB 0.450 32.161 31.700 0.019 0.000 0.801 158 V N 4.794 124.727 119.914 0.032 0.000 2.416 158 V HA -0.042 4.078 4.120 0.000 0.000 0.267 158 V C 2.126 178.247 176.094 0.046 0.000 1.007 158 V CA 1.020 63.331 62.300 0.018 0.000 1.102 158 V CB -0.801 31.033 31.823 0.018 0.000 1.035 158 V HN 0.667 nan 8.190 nan 0.000 0.473 159 T N 0.602 115.167 114.554 0.019 0.000 3.067 159 T HA 0.015 4.365 4.350 0.000 0.000 0.257 159 T C 0.703 175.418 174.700 0.025 0.000 1.105 159 T CA 0.179 62.294 62.100 0.026 0.000 1.104 159 T CB 0.052 68.929 68.868 0.015 0.000 0.925 159 T HN 0.649 nan 8.240 nan 0.000 0.498 160 E N 1.595 121.801 120.200 0.010 0.000 1.996 160 E HA 0.422 4.772 4.350 0.000 0.000 0.280 160 E C 0.564 177.175 176.600 0.019 0.000 1.092 160 E CA -0.241 56.164 56.400 0.010 0.000 0.862 160 E CB -0.493 29.203 29.700 -0.007 0.000 1.066 160 E HN 0.546 nan 8.360 nan 0.000 0.396 161 G N 5.459 114.280 108.800 0.036 0.000 2.372 161 G HA2 -0.307 3.654 3.960 0.000 0.000 0.297 161 G HA3 -0.307 3.654 3.960 0.000 0.000 0.297 161 G C -0.055 174.889 174.900 0.074 0.000 1.005 161 G CA 0.650 45.779 45.100 0.048 0.000 1.173 161 G HN 0.577 nan 8.290 nan 0.000 0.511 162 M N 0.846 120.513 119.600 0.111 0.000 2.080 162 M HA 0.424 4.905 4.480 0.000 0.000 0.350 162 M C -0.094 176.316 176.300 0.183 0.000 1.173 162 M CA -0.417 54.996 55.300 0.189 0.000 1.052 162 M CB 0.483 33.253 32.600 0.283 0.000 1.577 162 M HN 0.241 nan 8.290 nan 0.000 0.455 163 E N 3.794 124.125 120.200 0.218 0.000 2.166 163 E HA 0.463 4.813 4.350 0.000 0.000 0.275 163 E C -0.874 175.893 176.600 0.279 0.000 0.941 163 E CA -0.325 56.200 56.400 0.207 0.000 0.784 163 E CB 2.217 32.020 29.700 0.172 0.000 1.115 163 E HN 0.661 nan 8.360 nan 0.000 0.399 164 T N 0.602 115.285 114.554 0.215 0.000 2.742 164 T HA 0.513 4.863 4.350 0.000 0.000 0.282 164 T C -0.068 174.738 174.700 0.178 0.000 1.025 164 T CA -0.758 61.457 62.100 0.191 0.000 1.020 164 T CB 1.661 70.599 68.868 0.115 0.000 1.317 164 T HN 0.585 nan 8.240 nan 0.000 0.538 165 T N -0.932 113.706 114.554 0.141 0.000 2.942 165 T HA 0.596 4.946 4.350 0.000 0.000 0.289 165 T C -0.880 173.882 174.700 0.103 0.000 1.044 165 T CA -0.872 61.306 62.100 0.130 0.000 1.023 165 T CB 1.812 70.767 68.868 0.145 0.000 1.123 165 T HN 0.496 nan 8.240 nan 0.000 0.512 166 Q N 1.372 121.225 119.800 0.089 0.000 2.278 166 Q HA 0.292 4.632 4.340 0.000 0.000 0.257 166 Q C -2.166 173.892 176.000 0.097 0.000 0.928 166 Q CA -2.174 53.675 55.803 0.077 0.000 0.932 166 Q CB 0.762 29.527 28.738 0.045 0.000 1.221 166 Q HN 0.446 nan 8.270 nan 0.000 0.434 167 P HA -0.190 nan 4.420 nan 0.000 0.075 167 P C -0.943 176.440 177.300 0.137 0.000 0.607 167 P CA 0.812 63.985 63.100 0.122 0.000 1.085 167 P CB -0.402 31.259 31.700 -0.066 0.000 1.717 168 S N 2.312 118.103 115.700 0.152 0.000 2.474 168 S HA 0.111 4.582 4.470 0.000 0.000 0.276 168 S C 0.534 175.201 174.600 0.112 0.000 1.227 168 S CA -0.586 57.697 58.200 0.138 0.000 1.050 168 S CB 0.147 63.392 63.200 0.075 0.000 0.939 168 S HN 0.194 nan 8.310 nan 0.000 0.490 169 K N 4.346 124.793 120.400 0.079 0.000 2.382 169 K HA 0.029 4.349 4.320 0.000 0.000 0.286 169 K C 0.543 177.023 176.600 -0.201 0.000 1.062 169 K CA -0.099 56.028 56.287 -0.267 0.000 1.000 169 K CB 0.163 32.479 32.500 -0.307 0.000 0.954 169 K HN 0.630 nan 8.250 nan 0.000 0.470 170 Q N 3.150 122.817 119.800 -0.221 0.000 2.230 170 Q HA 0.116 4.456 4.340 0.000 0.000 0.253 170 Q C 0.709 176.633 176.000 -0.126 0.000 0.919 170 Q CA 0.055 55.780 55.803 -0.131 0.000 0.908 170 Q CB 1.681 30.366 28.738 -0.087 0.000 1.245 170 Q HN 0.795 nan 8.270 nan 0.000 0.437 171 S N 3.181 118.833 115.700 -0.081 0.000 2.836 171 S HA -0.412 4.058 4.470 0.000 0.000 0.365 171 S C 0.948 175.514 174.600 -0.057 0.000 1.509 171 S CA 2.571 60.736 58.200 -0.059 0.000 1.072 171 S CB -1.512 61.664 63.200 -0.039 0.000 1.037 171 S HN 1.000 nan 8.310 nan 0.000 0.461 172 N N 1.508 120.170 118.700 -0.063 0.000 2.280 172 N HA 0.185 4.925 4.740 0.000 0.000 0.192 172 N C 0.034 175.508 175.510 -0.061 0.000 1.109 172 N CA 0.480 53.501 53.050 -0.050 0.000 0.855 172 N CB -0.546 37.920 38.487 -0.035 0.000 0.974 172 N HN 0.540 nan 8.380 nan 0.000 0.482 173 N N -1.152 117.476 118.700 -0.120 0.000 2.926 173 N HA -0.142 4.598 4.740 0.000 0.000 0.249 173 N C -1.238 174.090 175.510 -0.303 0.000 1.100 173 N CA 0.683 53.613 53.050 -0.200 0.000 0.777 173 N CB -1.394 37.033 38.487 -0.100 0.000 1.112 173 N HN 0.404 nan 8.380 nan 0.000 0.552 174 K N -0.154 120.085 120.400 -0.269 0.000 2.208 174 K HA 0.558 4.878 4.320 0.000 0.000 0.247 174 K C -0.149 176.167 176.600 -0.473 0.000 0.953 174 K CA -0.419 55.717 56.287 -0.252 0.000 0.837 174 K CB 0.811 33.326 32.500 0.025 0.000 1.131 174 K HN 0.036 nan 8.250 nan 0.000 0.431 175 Y N 1.209 121.274 120.300 -0.391 0.000 2.326 175 Y HA 0.438 4.988 4.550 0.001 0.000 0.324 175 Y C 0.288 175.735 175.900 -0.754 0.000 1.291 175 Y CA -0.710 56.968 58.100 -0.704 0.000 1.348 175 Y CB 0.798 38.557 38.460 -1.168 0.000 1.294 175 Y HN 0.468 nan 8.280 nan 0.000 0.525 176 M N 0.680 120.108 119.600 -0.286 0.000 2.593 176 M HA 0.966 5.446 4.480 0.000 0.000 0.290 176 M C -1.380 175.062 176.300 0.237 0.000 1.244 176 M CA -0.934 54.363 55.300 -0.005 0.000 0.857 176 M CB 2.296 34.919 32.600 0.039 0.000 1.738 176 M HN 0.526 nan 8.290 nan 0.000 0.461 177 A N 0.459 123.492 122.820 0.356 0.000 2.594 177 A HA 0.981 5.301 4.320 0.000 0.000 0.291 177 A C -1.186 176.471 177.584 0.121 0.000 1.105 177 A CA -0.248 51.943 52.037 0.257 0.000 0.694 177 A CB 1.471 20.649 19.000 0.295 0.000 1.291 177 A HN 1.408 nan 8.150 nan 0.000 0.410 178 S N -0.405 115.335 115.700 0.067 0.000 2.549 178 S HA 0.801 5.271 4.470 0.000 0.000 0.280 178 S C -0.740 173.807 174.600 -0.089 0.000 1.109 178 S CA -0.343 57.825 58.200 -0.054 0.000 0.905 178 S CB 1.671 64.799 63.200 -0.120 0.000 1.081 178 S HN 1.711 nan 8.310 nan 0.000 0.477 179 S N 1.516 117.106 115.700 -0.184 0.000 2.756 179 S HA 0.561 5.032 4.470 0.000 0.000 0.303 179 S C -1.843 172.776 174.600 0.032 0.000 1.135 179 S CA -0.575 57.614 58.200 -0.018 0.000 1.066 179 S CB 0.114 63.309 63.200 -0.008 0.000 1.008 179 S HN 0.602 nan 8.310 nan 0.000 0.482 180 Y N 4.239 124.701 120.300 0.268 0.000 2.404 180 Y HA 0.491 5.041 4.550 0.000 0.000 0.344 180 Y C -0.030 175.978 175.900 0.180 0.000 0.970 180 Y CA -0.850 57.376 58.100 0.208 0.000 1.180 180 Y CB 0.884 39.406 38.460 0.104 0.000 1.138 180 Y HN 0.502 nan 8.280 nan 0.000 0.510 181 L N 3.995 125.333 121.223 0.190 0.000 2.262 181 L HA 0.459 4.799 4.340 0.000 0.000 0.288 181 L C -0.147 176.704 176.870 -0.032 0.000 1.035 181 L CA 0.002 54.794 54.840 -0.080 0.000 0.820 181 L CB 1.082 42.732 42.059 -0.682 0.000 1.204 181 L HN 0.527 nan 8.230 nan 0.000 0.424 182 T N 6.412 120.976 114.554 0.016 0.000 2.772 182 T HA 0.719 5.069 4.350 0.000 0.000 0.288 182 T C -0.750 173.959 174.700 0.015 0.000 0.994 182 T CA -0.390 61.721 62.100 0.017 0.000 0.951 182 T CB 0.128 69.018 68.868 0.037 0.000 0.933 182 T HN 0.479 nan 8.240 nan 0.000 0.447 183 L N 2.251 123.483 121.223 0.016 0.000 2.359 183 L HA 0.876 5.216 4.340 0.000 0.000 0.256 183 L C -0.077 176.824 176.870 0.052 0.000 1.026 183 L CA -1.127 53.746 54.840 0.055 0.000 0.828 183 L CB 1.192 43.328 42.059 0.128 0.000 1.406 183 L HN 0.415 nan 8.230 nan 0.000 0.413 184 S N -0.267 115.480 115.700 0.077 0.000 2.585 184 S HA 0.687 5.157 4.470 0.000 0.000 0.277 184 S C 1.374 176.045 174.600 0.118 0.000 1.241 184 S CA 0.040 58.281 58.200 0.069 0.000 1.041 184 S CB 1.270 64.505 63.200 0.058 0.000 0.987 184 S HN 1.170 nan 8.310 nan 0.000 0.512 185 A N 4.668 127.549 122.820 0.102 0.000 1.896 185 A HA -0.207 4.113 4.320 0.000 0.000 0.220 185 A C 2.142 179.850 177.584 0.207 0.000 1.206 185 A CA 2.166 54.299 52.037 0.160 0.000 0.647 185 A CB -0.893 18.169 19.000 0.103 0.000 0.828 185 A HN 0.839 nan 8.150 nan 0.000 0.455 186 R N -0.492 120.092 120.500 0.140 0.000 2.105 186 R HA -0.032 4.308 4.340 0.000 0.000 0.239 186 R C 2.311 178.713 176.300 0.169 0.000 1.135 186 R CA 1.494 57.664 56.100 0.117 0.000 0.967 186 R CB -0.939 29.404 30.300 0.071 0.000 0.861 186 R HN 0.556 nan 8.270 nan 0.000 0.442 187 A N -0.225 122.725 122.820 0.217 0.000 2.015 187 A HA -0.165 4.155 4.320 0.000 0.000 0.219 187 A C 1.880 179.748 177.584 0.473 0.000 1.163 187 A CA 1.073 53.291 52.037 0.302 0.000 0.646 187 A CB -0.742 18.379 19.000 0.202 0.000 0.806 187 A HN 0.584 nan 8.150 nan 0.000 0.448 188 W N 0.554 121.983 121.300 0.215 0.000 2.476 188 W HA -0.108 4.552 4.660 0.000 0.000 0.319 188 W C 1.786 178.494 176.519 0.315 0.000 1.132 188 W CA 1.441 58.917 57.345 0.220 0.000 1.325 188 W CB -0.706 28.758 29.460 0.007 0.000 1.215 188 W HN 0.470 nan 8.180 nan 0.000 0.460 189 E N -0.000 120.253 120.200 0.088 0.000 2.181 189 E HA -0.318 4.032 4.350 0.000 0.000 0.225 189 E C 1.689 178.190 176.600 -0.164 0.000 1.073 189 E CA 1.522 57.877 56.400 -0.076 0.000 0.916 189 E CB -0.621 29.110 29.700 0.052 0.000 0.793 189 E HN -0.038 nan 8.360 nan 0.000 0.472 190 R N 1.279 121.637 120.500 -0.236 0.000 4.860 190 R HA 0.047 4.387 4.340 0.000 0.000 0.191 190 R C -1.255 174.697 176.300 -0.580 0.000 1.936 190 R CA 0.453 56.349 56.100 -0.338 0.000 1.609 190 R CB -1.049 29.064 30.300 -0.312 0.000 1.392 190 R HN 0.285 nan 8.270 nan 0.000 0.844 191 H N -1.588 117.408 119.070 -0.124 0.000 3.083 191 H HA 0.286 4.842 4.556 0.000 0.000 0.339 191 H C 0.013 175.267 175.328 -0.123 0.000 1.020 191 H CA -0.171 55.804 56.048 -0.121 0.000 1.360 191 H CB 2.062 31.761 29.762 -0.106 0.000 1.811 191 H HN 0.184 nan 8.280 nan 0.000 0.493 192 A N 2.330 125.157 122.820 0.012 0.000 1.878 192 A HA 0.087 4.407 4.320 0.000 0.000 0.215 192 A C 0.752 178.369 177.584 0.056 0.000 1.310 192 A CA 0.739 52.770 52.037 -0.009 0.000 0.612 192 A CB -0.235 18.756 19.000 -0.015 0.000 0.989 192 A HN 0.586 nan 8.150 nan 0.000 0.472 193 S N 0.135 115.867 115.700 0.053 0.000 2.415 193 S HA 0.545 5.015 4.470 0.000 0.000 0.313 193 S C -1.212 173.456 174.600 0.114 0.000 1.067 193 S CA -0.484 57.775 58.200 0.098 0.000 1.099 193 S CB -0.182 63.050 63.200 0.055 0.000 0.991 193 S HN 0.222 nan 8.310 nan 0.000 0.491 194 Y N 2.727 123.024 120.300 -0.006 0.000 2.504 194 Y HA 0.339 4.889 4.550 0.000 0.000 0.351 194 Y C 0.815 176.841 175.900 0.210 0.000 0.988 194 Y CA -1.020 57.112 58.100 0.053 0.000 1.239 194 Y CB 0.538 39.021 38.460 0.039 0.000 1.128 194 Y HN 0.776 nan 8.280 nan 0.000 0.525 195 S N 1.633 117.535 115.700 0.337 0.000 2.461 195 S HA 0.231 4.701 4.470 0.000 0.000 0.322 195 S C -0.309 174.487 174.600 0.326 0.000 1.063 195 S CA -0.910 57.477 58.200 0.311 0.000 1.120 195 S CB 0.391 63.680 63.200 0.149 0.000 0.968 195 S HN 0.720 nan 8.310 nan 0.000 0.467 196 c N 4.244 122.967 118.600 0.205 0.000 2.520 196 c HA 0.344 4.914 4.570 0.000 0.000 0.369 196 c C 0.403 174.373 174.090 -0.200 0.000 1.244 196 c CA 0.032 56.214 56.329 -0.245 0.000 1.677 196 c CB -1.157 41.123 42.510 -0.384 0.000 2.324 196 c HN 0.921 nan 8.230 nan 0.000 0.557 197 Q N 4.145 123.810 119.800 -0.226 0.000 2.398 197 Q HA 0.558 4.898 4.340 0.000 0.000 0.251 197 Q C -0.924 174.963 176.000 -0.187 0.000 0.999 197 Q CA 0.005 55.716 55.803 -0.154 0.000 0.874 197 Q CB 1.201 29.887 28.738 -0.086 0.000 1.215 197 Q HN 0.668 nan 8.270 nan 0.000 0.470 198 V N 4.214 124.029 119.914 -0.166 0.000 2.384 198 V HA 0.548 4.668 4.120 0.000 0.000 0.287 198 V C -0.606 175.412 176.094 -0.126 0.000 1.020 198 V CA -0.478 61.718 62.300 -0.175 0.000 0.850 198 V CB 2.025 33.719 31.823 -0.214 0.000 0.987 198 V HN 0.881 nan 8.190 nan 0.000 0.436 199 T N 3.616 118.102 114.554 -0.112 0.000 2.779 199 T HA 0.502 4.852 4.350 0.000 0.000 0.280 199 T C -0.539 174.181 174.700 0.033 0.000 0.987 199 T CA -0.462 61.606 62.100 -0.053 0.000 0.966 199 T CB 0.823 69.647 68.868 -0.073 0.000 0.933 199 T HN 0.651 nan 8.240 nan 0.000 0.442 200 H N 1.907 120.939 119.070 -0.065 0.000 2.539 200 H HA 0.232 4.788 4.556 0.000 0.000 0.332 200 H C -0.129 175.221 175.328 0.035 0.000 1.031 200 H CA -0.575 55.466 56.048 -0.012 0.000 1.206 200 H CB 0.845 30.636 29.762 0.048 0.000 1.446 200 H HN 0.748 nan 8.280 nan 0.000 0.496 201 E N 2.045 122.245 120.200 0.000 0.000 3.065 201 E HA -0.223 4.127 4.350 0.000 0.000 0.277 201 E C 0.869 177.367 176.600 -0.171 0.000 1.008 201 E CA 1.216 57.618 56.400 0.004 0.000 0.864 201 E CB -1.362 28.422 29.700 0.141 0.000 1.439 201 E HN 1.119 nan 8.360 nan 0.000 0.445 202 G N -0.160 108.453 108.800 -0.311 0.000 2.164 202 G HA2 -0.253 3.707 3.960 0.000 0.000 0.212 202 G HA3 -0.253 3.707 3.960 0.000 0.000 0.212 202 G C -0.517 173.802 174.900 -0.967 0.000 1.031 202 G CA -0.058 44.723 45.100 -0.532 0.000 0.730 202 G HN 0.345 nan 8.290 nan 0.000 0.501 203 H N 0.942 120.027 119.070 0.024 0.000 3.078 203 H HA 0.433 4.989 4.556 0.000 0.000 0.319 203 H C 0.667 176.002 175.328 0.011 0.000 0.995 203 H CA 0.189 56.251 56.048 0.022 0.000 1.417 203 H CB 0.885 30.669 29.762 0.038 0.000 1.598 203 H HN 0.378 nan 8.280 nan 0.000 0.515 204 T N 0.354 114.934 114.554 0.043 0.000 2.788 204 T HA 0.563 4.913 4.350 0.000 0.000 0.280 204 T C 0.652 175.350 174.700 -0.004 0.000 0.984 204 T CA -0.682 61.417 62.100 -0.002 0.000 0.972 204 T CB 1.294 70.149 68.868 -0.023 0.000 1.039 204 T HN 0.209 nan 8.240 nan 0.000 0.530 205 V N -0.144 119.747 119.914 -0.037 0.000 3.049 205 V HA 0.674 4.795 4.120 0.000 0.000 0.309 205 V C -0.839 175.226 176.094 -0.047 0.000 1.148 205 V CA -0.956 61.319 62.300 -0.040 0.000 0.990 205 V CB 2.180 33.966 31.823 -0.062 0.000 1.039 205 V HN 0.887 nan 8.190 nan 0.000 0.430 206 E N 1.641 121.822 120.200 -0.032 0.000 2.275 206 E HA 0.668 5.019 4.350 0.000 0.000 0.270 206 E C -1.481 175.114 176.600 -0.009 0.000 0.882 206 E CA -0.795 55.592 56.400 -0.022 0.000 0.758 206 E CB 2.651 32.349 29.700 -0.003 0.000 1.195 206 E HN 0.554 nan 8.360 nan 0.000 0.419 207 K N 0.443 120.845 120.400 0.002 0.000 2.375 207 K HA 0.684 5.004 4.320 0.000 0.000 0.249 207 K C -0.963 175.694 176.600 0.094 0.000 0.942 207 K CA -0.601 55.703 56.287 0.028 0.000 0.806 207 K CB 2.139 34.643 32.500 0.006 0.000 1.227 207 K HN 0.337 nan 8.250 nan 0.000 0.430 208 S N 0.798 116.556 115.700 0.098 0.000 2.638 208 S HA 0.712 5.182 4.470 0.000 0.000 0.274 208 S C -1.175 173.504 174.600 0.131 0.000 1.157 208 S CA -0.666 57.622 58.200 0.147 0.000 0.826 208 S CB 0.879 64.152 63.200 0.121 0.000 1.139 208 S HN 0.416 nan 8.310 nan 0.000 0.474 209 L N 0.280 121.604 121.223 0.168 0.000 2.225 209 L HA 0.910 5.251 4.340 0.000 0.000 0.257 209 L C -0.055 176.880 176.870 0.109 0.000 1.101 209 L CA -0.662 54.266 54.840 0.146 0.000 1.073 209 L CB 1.537 43.728 42.059 0.221 0.000 1.627 209 L HN 0.653 nan 8.230 nan 0.000 0.518 210 S N -2.094 113.657 115.700 0.084 0.000 2.663 210 S HA 0.440 4.910 4.470 0.000 0.000 0.264 210 S C -0.974 173.625 174.600 -0.001 0.000 1.112 210 S CA -0.168 58.044 58.200 0.019 0.000 0.823 210 S CB 1.378 64.594 63.200 0.026 0.000 1.111 210 S HN 0.718 nan 8.310 nan 0.000 0.476 211 R N 1.397 121.876 120.500 -0.035 0.000 2.716 211 R HA 0.883 5.223 4.340 0.000 0.000 0.186 211 R C 0.738 177.030 176.300 -0.013 0.000 0.830 211 R CA 1.087 57.171 56.100 -0.027 0.000 1.059 211 R CB -0.722 29.513 30.300 -0.108 0.000 1.531 211 R HN 1.887 nan 8.270 nan 0.000 0.633 212 A N 0.000 122.807 122.820 -0.022 0.000 2.254 212 A HA 0.000 4.320 4.320 0.000 0.000 0.244 212 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 212 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486