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 1tk6_1_C DATA FIRST_RESID 7 DATA SEQUENCE ARATAGEVEG SDALRMDADR AEQCVDALNA DLANVYVLYH QLKKHHWNVE DATA SEQUENCE GAEFRDLHLF LGEAAETAEE VADELAERVQ ALGGVPHASP ETLQAEASVD DATA SEQUENCE VEDEDVYDIR TSLANDMAIY GDIIEATREH TELAENLGDH ATAHMLREGL DATA SEQUENCE IELEDDAHHI EHYLEDDTLV TQGAL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.578 177.584 -0.010 0.000 1.274 7 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 7 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 8 R N 0.211 120.705 120.500 -0.010 0.000 2.115 8 R HA 0.253 4.593 4.340 0.001 0.000 0.226 8 R C 0.816 177.108 176.300 -0.013 0.000 1.100 8 R CA 1.680 57.774 56.100 -0.010 0.000 0.980 8 R CB 0.149 30.443 30.300 -0.009 0.000 0.875 8 R HN 1.067 nan 8.270 nan 0.000 0.445 9 A N -0.360 122.451 122.820 -0.015 0.000 2.572 9 A HA 0.522 4.843 4.320 0.001 0.000 0.295 9 A C -1.014 176.557 177.584 -0.023 0.000 1.072 9 A CA -0.588 51.437 52.037 -0.020 0.000 0.691 9 A CB 1.959 20.946 19.000 -0.023 0.000 1.291 9 A HN -0.016 nan 8.150 nan 0.000 0.404 10 T N 1.637 116.176 114.554 -0.026 0.000 2.823 10 T HA 0.626 4.976 4.350 0.001 0.000 0.279 10 T C 0.450 175.126 174.700 -0.040 0.000 0.998 10 T CA 0.360 62.443 62.100 -0.028 0.000 0.994 10 T CB 1.422 70.277 68.868 -0.023 0.000 0.960 10 T HN 1.433 nan 8.240 nan 0.000 0.448 11 A N 1.765 124.558 122.820 -0.045 0.000 2.540 11 A HA 0.502 4.822 4.320 0.001 0.000 0.239 11 A C 1.601 179.146 177.584 -0.066 0.000 1.061 11 A CA 0.607 52.602 52.037 -0.070 0.000 0.758 11 A CB -0.843 18.117 19.000 -0.066 0.000 0.991 11 A HN 1.626 nan 8.150 nan 0.000 0.502 12 G N 1.059 109.807 108.800 -0.088 0.000 2.258 12 G HA2 -0.190 3.771 3.960 0.001 0.000 0.233 12 G HA3 -0.190 3.771 3.960 0.001 0.000 0.233 12 G C 0.193 175.063 174.900 -0.050 0.000 1.006 12 G CA 0.380 45.440 45.100 -0.067 0.000 0.620 12 G HN 0.840 nan 8.290 nan 0.000 0.511 13 E N -0.046 120.127 120.200 -0.045 0.000 2.349 13 E HA 0.532 4.882 4.350 0.001 0.000 0.265 13 E C -0.590 175.988 176.600 -0.037 0.000 1.064 13 E CA -0.176 56.203 56.400 -0.034 0.000 0.886 13 E CB 2.152 31.835 29.700 -0.028 0.000 1.036 13 E HN 0.188 nan 8.360 nan 0.000 0.413 14 V N 2.611 122.508 119.914 -0.030 0.000 2.532 14 V HA 0.037 4.157 4.120 0.001 0.000 0.294 14 V C 0.406 176.487 176.094 -0.022 0.000 1.036 14 V CA -0.514 61.769 62.300 -0.028 0.000 0.876 14 V CB 1.386 33.192 31.823 -0.029 0.000 1.012 14 V HN 0.746 nan 8.190 nan 0.000 0.432 15 E N 3.628 123.815 120.200 -0.021 0.000 2.474 15 E HA 0.474 4.824 4.350 0.001 0.000 0.195 15 E C 1.035 177.626 176.600 -0.016 0.000 1.039 15 E CA 0.345 56.735 56.400 -0.017 0.000 0.881 15 E CB 0.763 30.454 29.700 -0.016 0.000 0.970 15 E HN 0.983 nan 8.360 nan 0.000 0.486 16 G N 1.260 110.050 108.800 -0.017 0.000 2.697 16 G HA2 -0.269 3.692 3.960 0.001 0.000 0.240 16 G HA3 -0.269 3.692 3.960 0.001 0.000 0.240 16 G C -0.374 174.518 174.900 -0.014 0.000 1.346 16 G CA -0.066 45.024 45.100 -0.016 0.000 0.887 16 G HN 0.477 nan 8.290 nan 0.000 0.569 17 S N -1.107 114.586 115.700 -0.012 0.000 2.572 17 S HA 0.564 5.034 4.470 0.001 0.000 0.274 17 S C 0.526 175.122 174.600 -0.007 0.000 1.150 17 S CA 0.455 58.649 58.200 -0.009 0.000 0.944 17 S CB 1.773 64.968 63.200 -0.009 0.000 1.071 17 S HN 0.553 nan 8.310 nan 0.000 0.479 18 D N 3.429 123.825 120.400 -0.006 0.000 2.117 18 D HA 0.004 4.644 4.640 0.001 0.000 0.198 18 D C 2.130 178.428 176.300 -0.003 0.000 0.982 18 D CA 1.529 55.526 54.000 -0.005 0.000 0.828 18 D CB -0.286 40.511 40.800 -0.004 0.000 0.967 18 D HN 0.672 nan 8.370 nan 0.000 0.464 19 A N 0.785 123.603 122.820 -0.003 0.000 1.933 19 A HA -0.096 4.225 4.320 0.001 0.000 0.218 19 A C 2.187 179.771 177.584 -0.001 0.000 1.175 19 A CA 0.904 52.941 52.037 -0.002 0.000 0.628 19 A CB -0.576 18.423 19.000 -0.001 0.000 0.814 19 A HN 0.231 nan 8.150 nan 0.000 0.444 20 L N -1.594 119.629 121.223 -0.001 0.000 2.592 20 L HA 0.137 4.478 4.340 0.001 0.000 0.227 20 L C 0.194 177.063 176.870 -0.001 0.000 1.127 20 L CA -0.387 54.453 54.840 -0.000 0.000 0.884 20 L CB -0.067 41.991 42.059 -0.001 0.000 1.065 20 L HN 0.236 nan 8.230 nan 0.000 0.457 21 R N 0.635 121.134 120.500 -0.002 0.000 3.333 21 R HA -0.188 4.152 4.340 0.001 0.000 0.256 21 R C -0.380 175.917 176.300 -0.006 0.000 1.010 21 R CA 0.646 56.744 56.100 -0.003 0.000 0.680 21 R CB -1.750 28.550 30.300 0.001 0.000 1.102 21 R HN 0.292 nan 8.270 nan 0.000 0.440 22 M N 1.947 121.542 119.600 -0.009 0.000 2.046 22 M HA 0.185 4.666 4.480 0.001 0.000 0.309 22 M C -0.336 175.955 176.300 -0.014 0.000 0.935 22 M CA -0.779 54.513 55.300 -0.014 0.000 0.915 22 M CB 1.060 33.650 32.600 -0.016 0.000 1.474 22 M HN 0.171 nan 8.290 nan 0.000 0.415 23 D N 3.327 123.719 120.400 -0.013 0.000 2.423 23 D HA 0.088 4.729 4.640 0.001 0.000 0.238 23 D C 0.706 176.997 176.300 -0.015 0.000 1.142 23 D CA 0.244 54.236 54.000 -0.013 0.000 0.884 23 D CB 0.891 41.684 40.800 -0.011 0.000 1.199 23 D HN 0.707 nan 8.370 nan 0.000 0.438 24 A N 2.221 125.033 122.820 -0.014 0.000 1.948 24 A HA -0.305 4.016 4.320 0.001 0.000 0.220 24 A C 1.820 179.394 177.584 -0.017 0.000 1.177 24 A CA 2.291 54.318 52.037 -0.016 0.000 0.636 24 A CB -0.745 18.246 19.000 -0.014 0.000 0.815 24 A HN 0.810 nan 8.150 nan 0.000 0.449 25 D N -0.964 119.427 120.400 -0.015 0.000 2.084 25 D HA -0.195 4.445 4.640 0.001 0.000 0.194 25 D C 2.144 178.433 176.300 -0.018 0.000 0.990 25 D CA 1.675 55.666 54.000 -0.015 0.000 0.826 25 D CB -0.226 40.567 40.800 -0.012 0.000 0.971 25 D HN 0.409 nan 8.370 nan 0.000 0.453 26 R N -0.411 120.077 120.500 -0.020 0.000 2.073 26 R HA -0.068 4.272 4.340 0.001 0.000 0.234 26 R C 2.361 178.643 176.300 -0.030 0.000 1.134 26 R CA 1.358 57.443 56.100 -0.026 0.000 0.952 26 R CB -0.407 29.877 30.300 -0.028 0.000 0.850 26 R HN 0.277 nan 8.270 nan 0.000 0.433 27 A N 0.703 123.506 122.820 -0.028 0.000 1.908 27 A HA -0.255 4.066 4.320 0.001 0.000 0.218 27 A C 1.978 179.543 177.584 -0.032 0.000 1.181 27 A CA 1.823 53.843 52.037 -0.030 0.000 0.627 27 A CB -0.561 18.424 19.000 -0.025 0.000 0.818 27 A HN 0.536 nan 8.150 nan 0.000 0.445 28 E N -0.324 119.859 120.200 -0.028 0.000 2.085 28 E HA -0.263 4.088 4.350 0.001 0.000 0.194 28 E C 2.147 178.727 176.600 -0.033 0.000 0.994 28 E CA 1.511 57.894 56.400 -0.029 0.000 0.801 28 E CB -0.215 29.472 29.700 -0.022 0.000 0.743 28 E HN 0.741 nan 8.360 nan 0.000 0.453 29 Q N -0.355 119.425 119.800 -0.032 0.000 2.084 29 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 29 Q C 2.469 178.433 176.000 -0.061 0.000 0.978 29 Q CA 1.645 57.426 55.803 -0.037 0.000 0.844 29 Q CB -0.165 28.556 28.738 -0.029 0.000 0.898 29 Q HN 0.456 nan 8.270 nan 0.000 0.426 30 C N -0.360 118.903 119.300 -0.062 0.000 2.453 30 C HA -0.089 4.372 4.460 0.001 0.000 0.277 30 C C 2.734 177.668 174.990 -0.092 0.000 1.262 30 C CA 0.344 59.312 59.018 -0.083 0.000 1.718 30 C CB -0.819 26.884 27.740 -0.061 0.000 2.031 30 C HN 0.337 nan 8.230 nan 0.000 0.480 31 V N 1.533 121.409 119.914 -0.063 0.000 2.255 31 V HA -0.247 3.873 4.120 0.001 0.000 0.247 31 V C 2.118 178.181 176.094 -0.052 0.000 1.051 31 V CA 2.424 64.693 62.300 -0.051 0.000 1.018 31 V CB -0.765 31.034 31.823 -0.040 0.000 0.641 31 V HN 0.490 nan 8.190 nan 0.000 0.445 32 D N 0.334 120.703 120.400 -0.051 0.000 2.149 32 D HA -0.155 4.485 4.640 0.001 0.000 0.198 32 D C 2.175 178.421 176.300 -0.090 0.000 0.990 32 D CA 1.712 55.690 54.000 -0.036 0.000 0.839 32 D CB -0.391 40.394 40.800 -0.025 0.000 0.948 32 D HN 0.479 nan 8.370 nan 0.000 0.460 33 A N 0.455 123.145 122.820 -0.216 0.000 1.898 33 A HA -0.072 4.248 4.320 0.001 0.000 0.216 33 A C 2.385 179.732 177.584 -0.396 0.000 1.181 33 A CA 0.762 52.482 52.037 -0.530 0.000 0.620 33 A CB -0.689 17.732 19.000 -0.965 0.000 0.819 33 A HN 0.191 nan 8.150 nan 0.000 0.442 34 L N -0.467 120.626 121.223 -0.216 0.000 2.093 34 L HA -0.151 4.189 4.340 0.001 0.000 0.208 34 L C 2.328 179.191 176.870 -0.010 0.000 1.085 34 L CA 1.043 55.824 54.840 -0.097 0.000 0.755 34 L CB -0.512 41.509 42.059 -0.063 0.000 0.904 34 L HN 0.352 nan 8.230 nan 0.000 0.435 35 N N 0.137 118.860 118.700 0.037 0.000 2.244 35 N HA -0.114 4.627 4.740 0.001 0.000 0.183 35 N C 1.791 177.357 175.510 0.094 0.000 1.016 35 N CA 1.367 54.528 53.050 0.185 0.000 0.866 35 N CB -0.022 38.660 38.487 0.326 0.000 0.980 35 N HN 0.295 nan 8.380 nan 0.000 0.430 36 A N 0.783 123.628 122.820 0.041 0.000 1.930 36 A HA -0.107 4.213 4.320 0.001 0.000 0.217 36 A C 1.811 179.409 177.584 0.023 0.000 1.175 36 A CA 1.372 53.413 52.037 0.008 0.000 0.627 36 A CB -0.340 18.695 19.000 0.059 0.000 0.815 36 A HN 0.131 nan 8.150 nan 0.000 0.443 37 D N -0.241 120.198 120.400 0.064 0.000 2.104 37 D HA -0.149 4.491 4.640 0.001 0.000 0.194 37 D C 1.860 178.168 176.300 0.014 0.000 0.994 37 D CA 1.372 55.413 54.000 0.069 0.000 0.830 37 D CB -0.467 40.394 40.800 0.102 0.000 0.959 37 D HN 0.340 nan 8.370 nan 0.000 0.452 38 L N 1.088 122.320 121.223 0.015 0.000 2.012 38 L HA -0.152 4.188 4.340 0.001 0.000 0.210 38 L C 2.114 179.007 176.870 0.039 0.000 1.073 38 L CA 2.041 56.894 54.840 0.021 0.000 0.748 38 L CB -0.928 41.181 42.059 0.083 0.000 0.891 38 L HN -0.013 nan 8.230 nan 0.000 0.431 39 A N -0.492 122.314 122.820 -0.023 0.000 1.877 39 A HA -0.214 4.106 4.320 0.001 0.000 0.216 39 A C 2.101 179.690 177.584 0.007 0.000 1.186 39 A CA 1.850 53.860 52.037 -0.045 0.000 0.620 39 A CB -0.802 18.075 19.000 -0.206 0.000 0.822 39 A HN 0.613 nan 8.150 nan 0.000 0.443 40 N N 0.083 118.775 118.700 -0.014 0.000 2.188 40 N HA -0.104 4.637 4.740 0.001 0.000 0.184 40 N C 1.651 177.144 175.510 -0.028 0.000 1.018 40 N CA 1.544 54.584 53.050 -0.016 0.000 0.858 40 N CB -0.513 37.962 38.487 -0.021 0.000 0.989 40 N HN 0.260 nan 8.380 nan 0.000 0.426 41 V N 0.052 119.939 119.914 -0.045 0.000 2.515 41 V HA -0.182 3.938 4.120 0.001 0.000 0.250 41 V C 1.741 177.781 176.094 -0.089 0.000 1.058 41 V CA 1.201 63.435 62.300 -0.110 0.000 1.064 41 V CB -0.599 31.131 31.823 -0.156 0.000 0.675 41 V HN 0.318 nan 8.190 nan 0.000 0.461 42 Y N 0.133 120.417 120.300 -0.028 0.000 2.395 42 Y HA -0.134 4.416 4.550 0.001 0.000 0.293 42 Y C 2.408 178.369 175.900 0.101 0.000 1.123 42 Y CA 1.114 59.223 58.100 0.015 0.000 1.227 42 Y CB 0.324 38.793 38.460 0.015 0.000 1.012 42 Y HN 0.262 nan 8.280 nan 0.000 0.552 43 V N -1.792 118.252 119.914 0.215 0.000 2.453 43 V HA -0.230 3.890 4.120 0.001 0.000 0.247 43 V C 2.102 178.236 176.094 0.067 0.000 1.048 43 V CA 1.396 63.788 62.300 0.153 0.000 1.049 43 V CB -1.057 30.811 31.823 0.074 0.000 0.672 43 V HN 0.354 nan 8.190 nan 0.000 0.457 44 L N 0.557 121.772 121.223 -0.013 0.000 1.978 44 L HA -0.209 4.132 4.340 0.001 0.000 0.218 44 L C 2.490 179.295 176.870 -0.108 0.000 1.075 44 L CA 2.972 57.738 54.840 -0.124 0.000 0.767 44 L CB -1.435 40.477 42.059 -0.245 0.000 0.890 44 L HN 0.572 nan 8.230 nan 0.000 0.434 45 Y N -0.327 119.861 120.300 -0.187 0.000 2.069 45 Y HA -0.361 4.189 4.550 0.001 0.000 0.278 45 Y C 2.721 178.476 175.900 -0.241 0.000 1.175 45 Y CA 2.510 60.472 58.100 -0.230 0.000 1.134 45 Y CB -0.659 37.661 38.460 -0.234 0.000 0.965 45 Y HN 0.424 nan 8.280 nan 0.000 0.498 46 H N -0.272 118.700 119.070 -0.162 0.000 2.389 46 H HA -0.133 4.423 4.556 0.001 0.000 0.299 46 H C 2.215 177.316 175.328 -0.378 0.000 1.081 46 H CA 1.804 57.666 56.048 -0.310 0.000 1.345 46 H CB -0.264 29.476 29.762 -0.037 0.000 1.393 46 H HN 0.570 nan 8.280 nan 0.000 0.520 47 Q N 0.486 120.175 119.800 -0.185 0.000 2.172 47 Q HA -0.033 4.308 4.340 0.001 0.000 0.200 47 Q C 2.305 177.993 176.000 -0.519 0.000 0.964 47 Q CA 0.455 56.055 55.803 -0.338 0.000 0.855 47 Q CB 0.114 28.718 28.738 -0.224 0.000 0.918 47 Q HN 0.357 nan 8.270 nan 0.000 0.444 48 L N 0.356 121.353 121.223 -0.377 0.000 2.083 48 L HA -0.196 4.144 4.340 0.001 0.000 0.209 48 L C 2.447 179.044 176.870 -0.455 0.000 1.083 48 L CA 0.832 55.486 54.840 -0.311 0.000 0.752 48 L CB -0.404 41.505 42.059 -0.250 0.000 0.899 48 L HN 0.111 nan 8.230 nan 0.000 0.433 49 K N 0.580 120.551 120.400 -0.716 0.000 2.032 49 K HA -0.238 4.083 4.320 0.001 0.000 0.209 49 K C 2.022 177.845 176.600 -1.294 0.000 1.048 49 K CA 1.460 57.093 56.287 -1.089 0.000 0.927 49 K CB -0.348 31.376 32.500 -1.294 0.000 0.712 49 K HN 0.261 nan 8.250 nan 0.000 0.441 50 K N 0.550 120.404 120.400 -0.910 0.000 2.020 50 K HA -0.201 4.119 4.320 0.001 0.000 0.212 50 K C 2.016 178.535 176.600 -0.135 0.000 1.050 50 K CA 1.866 57.902 56.287 -0.418 0.000 0.929 50 K CB -0.225 32.106 32.500 -0.282 0.000 0.714 50 K HN 0.377 nan 8.250 nan 0.000 0.443 51 H N -1.995 117.022 119.070 -0.088 0.000 2.423 51 H HA -0.132 4.424 4.556 0.001 0.000 0.297 51 H C 2.182 177.539 175.328 0.047 0.000 1.075 51 H CA 1.174 57.232 56.048 0.017 0.000 1.342 51 H CB -0.129 29.657 29.762 0.040 0.000 1.395 51 H HN 0.448 nan 8.280 nan 0.000 0.530 52 H N 0.293 119.320 119.070 -0.071 0.000 2.319 52 H HA -0.195 4.361 4.556 0.001 0.000 0.299 52 H C 1.581 177.029 175.328 0.200 0.000 1.092 52 H CA 1.875 57.881 56.048 -0.070 0.000 1.302 52 H CB -0.282 29.261 29.762 -0.366 0.000 1.373 52 H HN 0.358 nan 8.280 nan 0.000 0.497 53 W N 0.613 121.973 121.300 0.100 0.000 2.374 53 W HA -0.066 4.594 4.660 0.001 0.000 0.288 53 W C 1.406 177.968 176.519 0.072 0.000 1.218 53 W CA 0.887 58.266 57.345 0.056 0.000 1.245 53 W CB -0.624 28.881 29.460 0.075 0.000 1.126 53 W HN 0.394 nan 8.180 nan 0.000 0.545 54 N N -0.566 118.315 118.700 0.301 0.000 2.220 54 N HA -0.010 4.731 4.740 0.001 0.000 0.195 54 N C 0.437 176.040 175.510 0.154 0.000 1.123 54 N CA 0.094 53.268 53.050 0.207 0.000 0.874 54 N CB 0.758 39.363 38.487 0.196 0.000 0.995 54 N HN -0.174 nan 8.380 nan 0.000 0.498 55 V N 1.652 121.689 119.914 0.205 0.000 2.763 55 V HA 0.030 4.150 4.120 0.001 0.000 0.306 55 V C -0.047 176.144 176.094 0.163 0.000 1.059 55 V CA 0.423 62.834 62.300 0.185 0.000 1.138 55 V CB 0.639 32.590 31.823 0.215 0.000 0.940 55 V HN 0.146 nan 8.190 nan 0.000 0.489 56 E N 3.567 123.815 120.200 0.079 0.000 2.416 56 E HA 0.755 5.105 4.350 0.001 0.000 0.273 56 E C -0.049 176.575 176.600 0.039 0.000 0.935 56 E CA -0.218 56.147 56.400 -0.059 0.000 0.784 56 E CB 2.126 31.762 29.700 -0.107 0.000 1.301 56 E HN 1.239 nan 8.360 nan 0.000 0.454 57 G N 0.094 108.892 108.800 -0.003 0.000 2.447 57 G HA2 -0.046 3.914 3.960 0.001 0.000 0.220 57 G HA3 -0.046 3.914 3.960 0.001 0.000 0.220 57 G C 0.379 175.369 174.900 0.150 0.000 1.261 57 G CA -0.139 44.993 45.100 0.053 0.000 1.000 57 G HN 0.627 nan 8.290 nan 0.000 0.515 58 A N -0.948 121.933 122.820 0.100 0.000 2.014 58 A HA 0.302 4.622 4.320 0.001 0.000 0.218 58 A C 1.742 179.394 177.584 0.113 0.000 1.163 58 A CA 2.417 54.513 52.037 0.099 0.000 0.652 58 A CB -0.289 18.744 19.000 0.056 0.000 0.808 58 A HN 0.747 nan 8.150 nan 0.000 0.449 59 E N -0.777 119.483 120.200 0.100 0.000 2.465 59 E HA 0.168 4.519 4.350 0.001 0.000 0.195 59 E C 0.997 177.622 176.600 0.043 0.000 1.028 59 E CA -0.079 56.354 56.400 0.056 0.000 0.899 59 E CB -0.382 29.328 29.700 0.017 0.000 1.032 59 E HN 0.793 nan 8.360 nan 0.000 0.468 60 F N 0.433 120.383 119.950 -0.000 0.000 2.216 60 F HA -0.097 4.430 4.527 0.001 0.000 0.300 60 F C 2.000 177.838 175.800 0.062 0.000 1.085 60 F CA 1.023 59.031 58.000 0.012 0.000 1.326 60 F CB 0.095 39.093 39.000 -0.003 0.000 1.027 60 F HN -0.063 nan 8.300 nan 0.000 0.497 61 R N 0.709 120.494 120.500 -1.191 0.000 2.090 61 R HA -0.150 4.190 4.340 0.001 0.000 0.228 61 R C 1.804 177.908 176.300 -0.326 0.000 1.110 61 R CA 1.849 57.288 56.100 -1.102 0.000 0.973 61 R CB -0.755 29.016 30.300 -0.881 0.000 0.869 61 R HN 0.483 nan 8.270 nan 0.000 0.440 62 D N 0.128 120.421 120.400 -0.178 0.000 2.117 62 D HA -0.131 4.509 4.640 0.001 0.000 0.198 62 D C 2.089 178.428 176.300 0.065 0.000 0.982 62 D CA 0.978 54.971 54.000 -0.012 0.000 0.828 62 D CB 0.048 40.866 40.800 0.031 0.000 0.967 62 D HN 0.180 nan 8.370 nan 0.000 0.464 63 L N -0.631 120.580 121.223 -0.020 0.000 2.056 63 L HA -0.130 4.211 4.340 0.001 0.000 0.207 63 L C 2.387 179.356 176.870 0.164 0.000 1.078 63 L CA 1.313 56.152 54.840 -0.001 0.000 0.749 63 L CB -0.557 41.432 42.059 -0.116 0.000 0.901 63 L HN 0.247 nan 8.230 nan 0.000 0.433 64 H N 0.129 119.217 119.070 0.030 0.000 2.352 64 H HA -0.182 4.374 4.556 0.001 0.000 0.299 64 H C 2.123 177.603 175.328 0.253 0.000 1.097 64 H CA 1.840 57.948 56.048 0.099 0.000 1.311 64 H CB -0.034 29.687 29.762 -0.069 0.000 1.377 64 H HN 0.161 nan 8.280 nan 0.000 0.504 65 L N -1.025 120.279 121.223 0.135 0.000 2.027 65 L HA -0.126 4.214 4.340 0.001 0.000 0.206 65 L C 2.321 179.248 176.870 0.094 0.000 1.074 65 L CA 1.413 56.314 54.840 0.102 0.000 0.745 65 L CB -0.550 41.581 42.059 0.119 0.000 0.898 65 L HN 0.316 nan 8.230 nan 0.000 0.433 66 F N 0.506 120.493 119.950 0.062 0.000 2.186 66 F HA -0.157 4.371 4.527 0.001 0.000 0.299 66 F C 2.046 177.885 175.800 0.065 0.000 1.090 66 F CA 1.369 59.427 58.000 0.098 0.000 1.307 66 F CB -0.103 39.016 39.000 0.199 0.000 1.019 66 F HN -0.125 nan 8.300 nan 0.000 0.489 67 L N 0.030 121.185 121.223 -0.115 0.000 2.179 67 L HA 0.024 4.364 4.340 0.001 0.000 0.208 67 L C 2.822 179.473 176.870 -0.364 0.000 1.096 67 L CA 1.016 55.721 54.840 -0.226 0.000 0.779 67 L CB -1.376 40.724 42.059 0.067 0.000 0.922 67 L HN 0.316 nan 8.230 nan 0.000 0.443 68 G N -0.217 108.320 108.800 -0.438 0.000 2.440 68 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 68 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 68 G C 1.446 176.100 174.900 -0.411 0.000 1.154 68 G CA 0.626 45.278 45.100 -0.746 0.000 0.767 68 G HN 0.402 nan 8.290 nan 0.000 0.552 69 E N 0.441 120.459 120.200 -0.303 0.000 2.072 69 E HA 0.020 4.371 4.350 0.001 0.000 0.191 69 E C 2.939 179.383 176.600 -0.260 0.000 0.985 69 E CA 0.679 56.945 56.400 -0.224 0.000 0.801 69 E CB -0.148 29.455 29.700 -0.161 0.000 0.750 69 E HN 0.412 nan 8.360 nan 0.000 0.452 70 A N 1.625 124.193 122.820 -0.420 0.000 1.898 70 A HA -0.068 4.252 4.320 0.001 0.000 0.216 70 A C 2.417 179.894 177.584 -0.179 0.000 1.181 70 A CA 1.512 53.354 52.037 -0.324 0.000 0.620 70 A CB -0.634 18.064 19.000 -0.503 0.000 0.819 70 A HN 0.279 nan 8.150 nan 0.000 0.442 71 A N -0.000 122.678 122.820 -0.236 0.000 1.892 71 A HA -0.271 4.049 4.320 0.001 0.000 0.218 71 A C 2.066 179.645 177.584 -0.010 0.000 1.188 71 A CA 2.066 54.005 52.037 -0.164 0.000 0.631 71 A CB -0.682 18.111 19.000 -0.344 0.000 0.822 71 A HN 0.704 nan 8.150 nan 0.000 0.447 72 E N -1.063 119.091 120.200 -0.077 0.000 2.110 72 E HA -0.163 4.188 4.350 0.001 0.000 0.193 72 E C 1.925 178.482 176.600 -0.071 0.000 0.988 72 E CA 1.574 57.946 56.400 -0.048 0.000 0.804 72 E CB -0.215 29.441 29.700 -0.073 0.000 0.745 72 E HN 0.537 nan 8.360 nan 0.000 0.458 73 T N 0.431 114.939 114.554 -0.078 0.000 2.746 73 T HA -0.118 4.232 4.350 0.001 0.000 0.267 73 T C 1.792 176.442 174.700 -0.085 0.000 1.039 73 T CA 1.298 63.356 62.100 -0.070 0.000 1.142 73 T CB -0.259 68.579 68.868 -0.050 0.000 0.866 73 T HN 0.366 nan 8.240 nan 0.000 0.444 74 A N 1.272 124.044 122.820 -0.080 0.000 1.898 74 A HA -0.106 4.214 4.320 0.001 0.000 0.216 74 A C 2.263 179.694 177.584 -0.255 0.000 1.181 74 A CA 1.453 53.414 52.037 -0.128 0.000 0.620 74 A CB -0.514 18.432 19.000 -0.091 0.000 0.819 74 A HN 0.455 nan 8.150 nan 0.000 0.442 75 E N -0.019 120.020 120.200 -0.267 0.000 2.118 75 E HA -0.223 4.128 4.350 0.001 0.000 0.195 75 E C 1.893 178.284 176.600 -0.349 0.000 0.992 75 E CA 1.571 57.670 56.400 -0.500 0.000 0.804 75 E CB -0.096 29.327 29.700 -0.461 0.000 0.741 75 E HN 0.787 nan 8.360 nan 0.000 0.458 76 E N -0.256 119.817 120.200 -0.211 0.000 2.072 76 E HA -0.109 4.241 4.350 0.001 0.000 0.190 76 E C 2.245 178.755 176.600 -0.150 0.000 0.982 76 E CA 0.899 57.209 56.400 -0.151 0.000 0.803 76 E CB 0.125 29.765 29.700 -0.099 0.000 0.755 76 E HN 0.082 nan 8.360 nan 0.000 0.453 77 V N 1.723 121.544 119.914 -0.155 0.000 2.343 77 V HA -0.292 3.828 4.120 0.001 0.000 0.247 77 V C 2.388 178.377 176.094 -0.175 0.000 1.051 77 V CA 1.854 64.072 62.300 -0.137 0.000 1.036 77 V CB -0.784 30.973 31.823 -0.110 0.000 0.654 77 V HN 0.314 nan 8.190 nan 0.000 0.451 78 A N 0.182 122.829 122.820 -0.288 0.000 1.883 78 A HA -0.354 3.966 4.320 0.001 0.000 0.217 78 A C 2.058 179.515 177.584 -0.212 0.000 1.186 78 A CA 2.475 54.300 52.037 -0.353 0.000 0.624 78 A CB -0.856 17.637 19.000 -0.845 0.000 0.822 78 A HN 0.603 nan 8.150 nan 0.000 0.444 79 D N -0.935 119.344 120.400 -0.201 0.000 2.123 79 D HA -0.161 4.480 4.640 0.001 0.000 0.196 79 D C 1.944 178.204 176.300 -0.068 0.000 0.992 79 D CA 1.495 55.434 54.000 -0.102 0.000 0.833 79 D CB -0.028 40.714 40.800 -0.098 0.000 0.954 79 D HN 0.386 nan 8.370 nan 0.000 0.455 80 E N -0.253 119.901 120.200 -0.076 0.000 2.077 80 E HA -0.149 4.201 4.350 0.001 0.000 0.193 80 E C 2.247 178.824 176.600 -0.039 0.000 0.989 80 E CA 0.465 56.834 56.400 -0.051 0.000 0.800 80 E CB -0.341 29.325 29.700 -0.057 0.000 0.746 80 E HN 0.316 nan 8.360 nan 0.000 0.452 81 L N 0.772 121.966 121.223 -0.048 0.000 2.017 81 L HA -0.148 4.192 4.340 0.001 0.000 0.208 81 L C 2.369 179.233 176.870 -0.010 0.000 1.073 81 L CA 1.907 56.729 54.840 -0.030 0.000 0.745 81 L CB -1.078 40.959 42.059 -0.037 0.000 0.894 81 L HN 0.050 nan 8.230 nan 0.000 0.432 82 A N -1.069 121.748 122.820 -0.005 0.000 1.898 82 A HA -0.193 4.128 4.320 0.001 0.000 0.216 82 A C 2.224 179.811 177.584 0.006 0.000 1.181 82 A CA 1.527 53.575 52.037 0.019 0.000 0.620 82 A CB -0.481 18.544 19.000 0.041 0.000 0.819 82 A HN 0.492 nan 8.150 nan 0.000 0.442 83 E N -0.958 119.240 120.200 -0.004 0.000 2.110 83 E HA -0.213 4.138 4.350 0.001 0.000 0.193 83 E C 2.299 178.895 176.600 -0.007 0.000 0.988 83 E CA 1.171 57.567 56.400 -0.006 0.000 0.804 83 E CB -0.112 29.582 29.700 -0.010 0.000 0.745 83 E HN 0.419 nan 8.360 nan 0.000 0.458 84 R N 0.919 121.413 120.500 -0.009 0.000 2.075 84 R HA -0.101 4.240 4.340 0.001 0.000 0.232 84 R C 2.159 178.451 176.300 -0.012 0.000 1.126 84 R CA 0.943 57.037 56.100 -0.009 0.000 0.963 84 R CB -0.771 29.522 30.300 -0.011 0.000 0.858 84 R HN 0.004 nan 8.270 nan 0.000 0.435 85 V N 1.011 120.919 119.914 -0.011 0.000 2.324 85 V HA -0.284 3.837 4.120 0.001 0.000 0.250 85 V C 2.497 178.581 176.094 -0.017 0.000 1.060 85 V CA 2.205 64.496 62.300 -0.015 0.000 1.042 85 V CB -0.569 31.250 31.823 -0.007 0.000 0.650 85 V HN 0.458 nan 8.190 nan 0.000 0.450 86 Q N -0.485 119.307 119.800 -0.012 0.000 2.123 86 Q HA -0.112 4.228 4.340 0.001 0.000 0.199 86 Q C 2.327 178.319 176.000 -0.013 0.000 0.966 86 Q CA 1.725 57.520 55.803 -0.014 0.000 0.845 86 Q CB -0.251 28.481 28.738 -0.009 0.000 0.907 86 Q HN 0.627 nan 8.270 nan 0.000 0.439 87 A N 0.634 123.448 122.820 -0.010 0.000 1.978 87 A HA -0.119 4.201 4.320 0.001 0.000 0.220 87 A C 1.941 179.518 177.584 -0.011 0.000 1.170 87 A CA 0.961 52.993 52.037 -0.009 0.000 0.636 87 A CB -0.496 18.501 19.000 -0.005 0.000 0.810 87 A HN 0.395 nan 8.150 nan 0.000 0.448 88 L N -1.250 119.964 121.223 -0.015 0.000 2.612 88 L HA 0.224 4.564 4.340 0.001 0.000 0.230 88 L C 1.503 178.361 176.870 -0.020 0.000 1.140 88 L CA 0.479 55.308 54.840 -0.018 0.000 0.896 88 L CB -0.141 41.905 42.059 -0.022 0.000 1.065 88 L HN 0.580 nan 8.230 nan 0.000 0.447 89 G N -0.297 108.491 108.800 -0.019 0.000 2.131 89 G HA2 -0.195 3.766 3.960 0.001 0.000 0.223 89 G HA3 -0.195 3.766 3.960 0.001 0.000 0.223 89 G C 0.400 175.284 174.900 -0.026 0.000 0.990 89 G CA -0.181 44.907 45.100 -0.020 0.000 0.671 89 G HN 0.507 nan 8.290 nan 0.000 0.521 90 G N -1.546 107.236 108.800 -0.030 0.000 2.613 90 G HA2 0.699 4.659 3.960 0.001 0.000 0.303 90 G HA3 0.699 4.659 3.960 0.001 0.000 0.303 90 G C -0.581 174.290 174.900 -0.047 0.000 1.312 90 G CA -0.180 44.895 45.100 -0.041 0.000 1.036 90 G HN 0.942 nan 8.290 nan 0.000 0.513 91 V N 2.363 122.234 119.914 -0.071 0.000 2.349 91 V HA 0.334 4.454 4.120 0.001 0.000 0.284 91 V C -2.071 173.955 176.094 -0.112 0.000 1.014 91 V CA -1.264 60.988 62.300 -0.080 0.000 0.826 91 V CB 1.616 33.384 31.823 -0.091 0.000 1.009 91 V HN 0.578 nan 8.190 nan 0.000 0.431 92 P HA 0.169 nan 4.420 nan 0.000 0.271 92 P C -0.241 177.050 177.300 -0.015 0.000 1.218 92 P CA -0.123 62.970 63.100 -0.011 0.000 0.780 92 P CB 0.398 32.119 31.700 0.035 0.000 0.901 93 H N 0.902 119.985 119.070 0.020 0.000 2.848 93 H HA 0.198 4.754 4.556 0.001 0.000 0.341 93 H C 0.887 176.225 175.328 0.017 0.000 1.060 93 H CA 0.333 56.392 56.048 0.018 0.000 1.444 93 H CB 0.972 30.750 29.762 0.028 0.000 1.446 93 H HN 0.523 nan 8.280 nan 0.000 0.583 94 A N 3.116 125.997 122.820 0.102 0.000 1.971 94 A HA 0.040 4.360 4.320 0.001 0.000 0.200 94 A C 0.968 178.548 177.584 -0.008 0.000 1.658 94 A CA 0.349 52.406 52.037 0.034 0.000 0.962 94 A CB -0.252 18.758 19.000 0.015 0.000 1.053 94 A HN 0.624 nan 8.150 nan 0.000 0.533 95 S N 0.461 116.165 115.700 0.006 0.000 2.592 95 S HA 0.353 4.823 4.470 0.001 0.000 0.271 95 S C -1.802 172.784 174.600 -0.024 0.000 1.326 95 S CA -0.619 57.573 58.200 -0.013 0.000 1.024 95 S CB 0.944 64.143 63.200 -0.001 0.000 0.921 95 S HN 0.084 nan 8.310 nan 0.000 0.527 96 P HA -0.152 nan 4.420 nan 0.000 0.215 96 P C 1.506 178.788 177.300 -0.030 0.000 1.153 96 P CA 1.473 64.542 63.100 -0.053 0.000 0.853 96 P CB -0.029 31.623 31.700 -0.079 0.000 0.788 97 E N -0.616 119.573 120.200 -0.019 0.000 2.110 97 E HA -0.148 4.202 4.350 0.001 0.000 0.193 97 E C 1.323 177.927 176.600 0.008 0.000 0.988 97 E CA 1.660 58.056 56.400 -0.008 0.000 0.804 97 E CB -0.838 28.859 29.700 -0.005 0.000 0.745 97 E HN 0.110 nan 8.360 nan 0.000 0.458 98 T N 1.669 116.237 114.554 0.023 0.000 2.777 98 T HA -0.094 4.257 4.350 0.001 0.000 0.266 98 T C 1.956 176.676 174.700 0.033 0.000 1.040 98 T CA 1.287 63.422 62.100 0.058 0.000 1.141 98 T CB -0.205 68.727 68.868 0.107 0.000 0.868 98 T HN 0.128 nan 8.240 nan 0.000 0.444 99 L N 0.654 121.887 121.223 0.017 0.000 2.017 99 L HA -0.153 4.187 4.340 0.001 0.000 0.208 99 L C 2.920 179.778 176.870 -0.020 0.000 1.073 99 L CA 1.530 56.364 54.840 -0.010 0.000 0.745 99 L CB -0.491 41.582 42.059 0.024 0.000 0.894 99 L HN 0.262 nan 8.230 nan 0.000 0.432 100 Q N -0.432 119.368 119.800 -0.001 0.000 2.167 100 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 100 Q C 2.211 178.205 176.000 -0.010 0.000 0.970 100 Q CA 1.423 57.226 55.803 0.000 0.000 0.855 100 Q CB -0.024 28.714 28.738 -0.000 0.000 0.911 100 Q HN 0.518 nan 8.270 nan 0.000 0.438 101 A N 0.503 123.317 122.820 -0.009 0.000 1.969 101 A HA -0.132 4.188 4.320 0.001 0.000 0.218 101 A C 1.693 179.264 177.584 -0.023 0.000 1.169 101 A CA 1.266 53.300 52.037 -0.005 0.000 0.635 101 A CB -0.208 18.799 19.000 0.011 0.000 0.810 101 A HN 0.332 nan 8.150 nan 0.000 0.445 102 E N -0.040 120.120 120.200 -0.068 0.000 2.478 102 E HA 0.224 4.574 4.350 0.001 0.000 0.194 102 E C 0.775 177.306 176.600 -0.115 0.000 1.045 102 E CA 0.519 56.841 56.400 -0.130 0.000 0.868 102 E CB -0.163 29.304 29.700 -0.388 0.000 0.885 102 E HN 0.546 nan 8.360 nan 0.000 0.505 103 A N 1.383 124.158 122.820 -0.075 0.000 2.371 103 A HA 0.203 4.524 4.320 0.001 0.000 0.257 103 A C 1.312 178.882 177.584 -0.023 0.000 1.089 103 A CA 0.225 52.235 52.037 -0.046 0.000 0.794 103 A CB 0.528 19.515 19.000 -0.022 0.000 1.029 103 A HN 0.134 nan 8.150 nan 0.000 0.488 104 S N 0.912 116.604 115.700 -0.014 0.000 2.503 104 S HA 0.133 4.603 4.470 0.001 0.000 0.215 104 S C 0.777 175.376 174.600 -0.002 0.000 1.003 104 S CA 0.530 58.728 58.200 -0.004 0.000 0.910 104 S CB -1.197 62.005 63.200 0.002 0.000 0.790 104 S HN 1.586 nan 8.310 nan 0.000 0.514 105 V N 0.757 120.669 119.914 -0.005 0.000 3.185 105 V HA 0.393 4.513 4.120 0.001 0.000 0.305 105 V C -0.374 175.721 176.094 0.001 0.000 1.090 105 V CA -0.910 61.388 62.300 -0.003 0.000 1.107 105 V CB 0.170 31.986 31.823 -0.011 0.000 1.061 105 V HN 0.170 nan 8.190 nan 0.000 0.480 106 D N 1.528 121.931 120.400 0.005 0.000 2.304 106 D HA 0.449 5.090 4.640 0.001 0.000 0.250 106 D C -0.149 176.159 176.300 0.013 0.000 1.107 106 D CA 0.163 54.168 54.000 0.008 0.000 0.885 106 D CB 1.804 42.608 40.800 0.006 0.000 1.192 106 D HN 0.821 nan 8.370 nan 0.000 0.436 107 V N 0.404 120.329 119.914 0.017 0.000 2.604 107 V HA 0.330 4.450 4.120 0.001 0.000 0.305 107 V C -0.052 176.067 176.094 0.043 0.000 1.043 107 V CA -0.782 61.534 62.300 0.027 0.000 0.888 107 V CB 1.831 33.667 31.823 0.022 0.000 0.995 107 V HN 0.415 nan 8.190 nan 0.000 0.429 108 E N 3.268 123.509 120.200 0.069 0.000 2.418 108 E HA 0.126 4.477 4.350 0.001 0.000 0.261 108 E C -0.380 176.299 176.600 0.133 0.000 1.070 108 E CA 0.239 56.710 56.400 0.118 0.000 0.931 108 E CB 0.543 30.379 29.700 0.225 0.000 0.954 108 E HN 0.975 nan 8.360 nan 0.000 0.439 109 D N 1.294 121.799 120.400 0.175 0.000 2.356 109 D HA -0.046 4.594 4.640 0.001 0.000 0.258 109 D C 0.564 176.957 176.300 0.155 0.000 1.279 109 D CA -0.221 53.866 54.000 0.144 0.000 1.016 109 D CB 0.406 41.287 40.800 0.134 0.000 1.107 109 D HN 0.225 nan 8.370 nan 0.000 0.544 110 E N -0.883 119.373 120.200 0.094 0.000 2.502 110 E HA 0.024 4.374 4.350 0.001 0.000 0.194 110 E C -0.373 176.243 176.600 0.026 0.000 1.062 110 E CA 0.171 56.609 56.400 0.063 0.000 0.867 110 E CB -0.207 29.517 29.700 0.039 0.000 0.888 110 E HN 0.381 nan 8.360 nan 0.000 0.510 111 D N -0.115 120.279 120.400 -0.010 0.000 2.358 111 D HA 0.120 4.760 4.640 0.001 0.000 0.244 111 D C -0.178 175.909 176.300 -0.356 0.000 1.163 111 D CA -0.256 53.627 54.000 -0.194 0.000 0.945 111 D CB 1.496 42.126 40.800 -0.283 0.000 1.152 111 D HN -0.277 nan 8.370 nan 0.000 0.451 112 V N 2.141 121.805 119.914 -0.417 0.000 2.398 112 V HA 0.268 4.389 4.120 0.001 0.000 0.286 112 V C -0.508 175.252 176.094 -0.557 0.000 1.026 112 V CA -0.599 61.525 62.300 -0.295 0.000 0.868 112 V CB 0.343 32.110 31.823 -0.094 0.000 0.982 112 V HN 0.373 nan 8.190 nan 0.000 0.443 113 Y N 2.330 122.660 120.300 0.051 0.000 2.519 113 Y HA 0.381 4.932 4.550 0.001 0.000 0.324 113 Y C 0.925 176.818 175.900 -0.011 0.000 1.214 113 Y CA -0.964 57.145 58.100 0.015 0.000 1.260 113 Y CB 0.615 39.079 38.460 0.007 0.000 1.311 113 Y HN 0.751 nan 8.280 nan 0.000 0.505 114 D N 0.208 120.699 120.400 0.152 0.000 2.362 114 D HA -0.089 4.552 4.640 0.001 0.000 0.238 114 D C 1.053 177.369 176.300 0.027 0.000 1.212 114 D CA -0.167 53.873 54.000 0.066 0.000 0.902 114 D CB 1.047 41.882 40.800 0.058 0.000 1.180 114 D HN 0.559 nan 8.370 nan 0.000 0.445 115 I N 1.190 121.758 120.570 -0.003 0.000 2.208 115 I HA -0.259 3.911 4.170 0.001 0.000 0.245 115 I C 2.529 178.613 176.117 -0.055 0.000 1.097 115 I CA 1.292 62.567 61.300 -0.043 0.000 1.363 115 I CB -0.295 37.689 38.000 -0.027 0.000 1.051 115 I HN 0.381 nan 8.210 nan 0.000 0.413 116 R N -0.681 119.805 120.500 -0.023 0.000 2.091 116 R HA -0.157 4.183 4.340 0.001 0.000 0.238 116 R C 2.177 178.462 176.300 -0.025 0.000 1.136 116 R CA 2.068 58.158 56.100 -0.016 0.000 0.959 116 R CB -0.990 29.309 30.300 -0.001 0.000 0.856 116 R HN 0.389 nan 8.270 nan 0.000 0.437 117 T N 0.474 115.015 114.554 -0.021 0.000 2.770 117 T HA -0.068 4.282 4.350 0.001 0.000 0.263 117 T C 2.049 176.703 174.700 -0.076 0.000 1.039 117 T CA 1.422 63.497 62.100 -0.042 0.000 1.142 117 T CB -0.102 68.749 68.868 -0.028 0.000 0.868 117 T HN 0.203 nan 8.240 nan 0.000 0.435 118 S N 1.425 117.049 115.700 -0.127 0.000 2.359 118 S HA -0.069 4.401 4.470 0.001 0.000 0.224 118 S C 1.936 176.381 174.600 -0.258 0.000 1.035 118 S CA 0.862 58.823 58.200 -0.399 0.000 1.018 118 S CB -0.466 62.203 63.200 -0.885 0.000 0.876 118 S HN 0.152 nan 8.310 nan 0.000 0.448 119 L N 1.423 122.564 121.223 -0.137 0.000 2.083 119 L HA 0.005 4.345 4.340 0.001 0.000 0.209 119 L C 2.553 179.460 176.870 0.062 0.000 1.083 119 L CA 1.610 56.457 54.840 0.011 0.000 0.752 119 L CB -1.367 40.698 42.059 0.010 0.000 0.899 119 L HN 0.308 nan 8.230 nan 0.000 0.433 120 A N -0.713 122.121 122.820 0.025 0.000 1.930 120 A HA -0.190 4.130 4.320 0.001 0.000 0.217 120 A C 2.119 179.735 177.584 0.053 0.000 1.175 120 A CA 1.569 53.628 52.037 0.037 0.000 0.627 120 A CB -0.550 18.455 19.000 0.007 0.000 0.815 120 A HN 0.466 nan 8.150 nan 0.000 0.443 121 N N 0.931 119.657 118.700 0.043 0.000 2.104 121 N HA -0.145 4.595 4.740 0.001 0.000 0.190 121 N C 1.140 176.727 175.510 0.127 0.000 1.024 121 N CA 1.695 54.787 53.050 0.070 0.000 0.853 121 N CB -0.466 38.069 38.487 0.081 0.000 1.008 121 N HN 0.481 nan 8.380 nan 0.000 0.424 122 D N 0.547 121.064 120.400 0.195 0.000 2.117 122 D HA -0.116 4.525 4.640 0.001 0.000 0.198 122 D C 1.958 178.448 176.300 0.316 0.000 0.982 122 D CA 0.490 54.638 54.000 0.247 0.000 0.828 122 D CB -0.253 40.758 40.800 0.352 0.000 0.967 122 D HN 0.260 nan 8.370 nan 0.000 0.464 123 M N 0.762 120.520 119.600 0.263 0.000 2.108 123 M HA -0.199 4.282 4.480 0.001 0.000 0.261 123 M C 2.087 178.503 176.300 0.194 0.000 1.066 123 M CA 1.657 57.096 55.300 0.231 0.000 1.107 123 M CB 0.053 32.727 32.600 0.123 0.000 1.356 123 M HN 0.014 nan 8.290 nan 0.000 0.406 124 A N 0.408 123.305 122.820 0.128 0.000 1.902 124 A HA -0.172 4.148 4.320 0.001 0.000 0.217 124 A C 1.964 179.596 177.584 0.081 0.000 1.181 124 A CA 1.677 53.765 52.037 0.085 0.000 0.623 124 A CB -0.971 18.061 19.000 0.052 0.000 0.818 124 A HN 0.593 nan 8.150 nan 0.000 0.443 125 I N -2.149 118.465 120.570 0.073 0.000 2.179 125 I HA -0.290 3.880 4.170 0.001 0.000 0.242 125 I C 2.431 178.557 176.117 0.014 0.000 1.088 125 I CA 1.623 62.927 61.300 0.006 0.000 1.357 125 I CB -0.521 37.446 38.000 -0.055 0.000 1.051 125 I HN 0.415 nan 8.210 nan 0.000 0.409 126 Y N 1.008 121.324 120.300 0.027 0.000 2.165 126 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 126 Y C 2.661 178.565 175.900 0.007 0.000 1.155 126 Y CA 1.639 59.751 58.100 0.019 0.000 1.164 126 Y CB -0.853 37.629 38.460 0.036 0.000 0.978 126 Y HN 0.165 nan 8.280 nan 0.000 0.513 127 G N -0.341 108.567 108.800 0.180 0.000 2.421 127 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 127 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 127 G C 1.202 176.131 174.900 0.049 0.000 1.171 127 G CA 1.368 46.523 45.100 0.092 0.000 0.775 127 G HN 0.289 nan 8.290 nan 0.000 0.543 128 D N 0.657 121.080 120.400 0.038 0.000 2.123 128 D HA -0.092 4.549 4.640 0.001 0.000 0.196 128 D C 2.485 178.780 176.300 -0.008 0.000 0.992 128 D CA 0.606 54.611 54.000 0.008 0.000 0.833 128 D CB -0.221 40.581 40.800 0.003 0.000 0.954 128 D HN 0.393 nan 8.370 nan 0.000 0.455 129 I N 0.309 120.880 120.570 0.001 0.000 2.353 129 I HA -0.170 4.000 4.170 0.001 0.000 0.248 129 I C 2.345 178.456 176.117 -0.010 0.000 1.119 129 I CA 0.540 61.833 61.300 -0.012 0.000 1.417 129 I CB -0.025 37.961 38.000 -0.025 0.000 1.078 129 I HN -0.052 nan 8.210 nan 0.000 0.421 130 I N 0.592 121.176 120.570 0.023 0.000 2.252 130 I HA -0.259 3.912 4.170 0.001 0.000 0.245 130 I C 2.426 178.525 176.117 -0.029 0.000 1.102 130 I CA 1.482 62.791 61.300 0.015 0.000 1.385 130 I CB -0.230 37.794 38.000 0.041 0.000 1.064 130 I HN 0.235 nan 8.210 nan 0.000 0.414 131 E N 0.762 120.940 120.200 -0.037 0.000 2.072 131 E HA -0.180 4.171 4.350 0.001 0.000 0.191 131 E C 2.338 178.860 176.600 -0.129 0.000 0.985 131 E CA 1.151 57.514 56.400 -0.061 0.000 0.801 131 E CB -0.169 29.504 29.700 -0.045 0.000 0.750 131 E HN 0.494 nan 8.360 nan 0.000 0.452 132 A N 1.026 123.744 122.820 -0.169 0.000 1.908 132 A HA -0.186 4.134 4.320 0.001 0.000 0.218 132 A C 2.365 179.615 177.584 -0.558 0.000 1.181 132 A CA 1.910 53.719 52.037 -0.381 0.000 0.627 132 A CB -0.811 18.024 19.000 -0.275 0.000 0.818 132 A HN 0.163 nan 8.150 nan 0.000 0.445 133 T N -0.548 113.867 114.554 -0.232 0.000 2.812 133 T HA -0.088 4.263 4.350 0.001 0.000 0.264 133 T C 2.049 176.704 174.700 -0.075 0.000 1.042 133 T CA 1.350 63.389 62.100 -0.101 0.000 1.140 133 T CB -0.208 68.651 68.868 -0.015 0.000 0.870 133 T HN 0.521 nan 8.240 nan 0.000 0.445 134 R N 1.121 121.575 120.500 -0.077 0.000 2.083 134 R HA -0.115 4.225 4.340 0.001 0.000 0.237 134 R C 2.511 178.782 176.300 -0.048 0.000 1.137 134 R CA 1.630 57.703 56.100 -0.044 0.000 0.951 134 R CB -0.260 30.015 30.300 -0.041 0.000 0.851 134 R HN 0.550 nan 8.270 nan 0.000 0.434 135 E N -0.433 119.700 120.200 -0.111 0.000 2.085 135 E HA -0.207 4.143 4.350 0.001 0.000 0.194 135 E C 1.849 178.468 176.600 0.031 0.000 0.994 135 E CA 1.406 57.763 56.400 -0.071 0.000 0.801 135 E CB -0.177 29.445 29.700 -0.130 0.000 0.743 135 E HN 0.627 nan 8.360 nan 0.000 0.453 136 H N -0.559 118.512 119.070 0.001 0.000 2.428 136 H HA -0.062 4.495 4.556 0.001 0.000 0.296 136 H C 2.567 177.895 175.328 -0.001 0.000 1.062 136 H CA 1.283 57.330 56.048 -0.001 0.000 1.350 136 H CB 0.084 29.845 29.762 -0.003 0.000 1.403 136 H HN 0.203 nan 8.280 nan 0.000 0.533 137 T N -0.563 114.063 114.554 0.120 0.000 2.904 137 T HA -0.115 4.235 4.350 0.001 0.000 0.267 137 T C 1.737 176.473 174.700 0.059 0.000 1.059 137 T CA 1.177 63.322 62.100 0.075 0.000 1.137 137 T CB 0.031 68.931 68.868 0.053 0.000 0.879 137 T HN 0.386 nan 8.240 nan 0.000 0.467 138 E N 0.557 120.788 120.200 0.052 0.000 2.051 138 E HA -0.054 4.297 4.350 0.001 0.000 0.192 138 E C 2.083 178.706 176.600 0.039 0.000 0.991 138 E CA 1.262 57.687 56.400 0.041 0.000 0.799 138 E CB -0.304 29.415 29.700 0.032 0.000 0.748 138 E HN 0.366 nan 8.360 nan 0.000 0.449 139 L N 1.136 122.392 121.223 0.055 0.000 1.989 139 L HA -0.177 4.163 4.340 0.001 0.000 0.211 139 L C 2.229 179.103 176.870 0.006 0.000 1.071 139 L CA 2.271 57.135 54.840 0.039 0.000 0.749 139 L CB -0.872 41.227 42.059 0.066 0.000 0.890 139 L HN 0.064 nan 8.230 nan 0.000 0.431 140 A N -0.935 121.888 122.820 0.005 0.000 1.892 140 A HA -0.267 4.053 4.320 0.001 0.000 0.218 140 A C 2.252 179.787 177.584 -0.081 0.000 1.188 140 A CA 1.924 53.940 52.037 -0.035 0.000 0.631 140 A CB -0.825 18.166 19.000 -0.015 0.000 0.822 140 A HN 0.539 nan 8.150 nan 0.000 0.447 141 E N 0.349 120.525 120.200 -0.040 0.000 2.077 141 E HA -0.138 4.213 4.350 0.001 0.000 0.193 141 E C 1.777 178.341 176.600 -0.061 0.000 0.989 141 E CA 1.678 58.050 56.400 -0.046 0.000 0.800 141 E CB -0.519 29.221 29.700 0.065 0.000 0.746 141 E HN 0.794 nan 8.360 nan 0.000 0.452 142 N N -0.744 117.943 118.700 -0.023 0.000 2.331 142 N HA -0.035 4.705 4.740 0.001 0.000 0.180 142 N C 1.204 176.693 175.510 -0.036 0.000 1.019 142 N CA 0.319 53.362 53.050 -0.011 0.000 0.881 142 N CB 0.025 38.514 38.487 0.004 0.000 0.972 142 N HN 0.124 nan 8.380 nan 0.000 0.435 143 L N 0.162 121.349 121.223 -0.060 0.000 2.610 143 L HA 0.124 4.464 4.340 0.001 0.000 0.232 143 L C 1.184 177.981 176.870 -0.123 0.000 1.149 143 L CA -0.005 54.793 54.840 -0.071 0.000 0.872 143 L CB -0.347 41.674 42.059 -0.063 0.000 0.992 143 L HN 0.229 nan 8.230 nan 0.000 0.447 144 G N 0.186 108.861 108.800 -0.209 0.000 2.153 144 G HA2 -0.318 3.642 3.960 0.001 0.000 0.252 144 G HA3 -0.318 3.642 3.960 0.001 0.000 0.252 144 G C 0.156 174.760 174.900 -0.494 0.000 0.994 144 G CA 0.424 45.304 45.100 -0.366 0.000 0.698 144 G HN 0.410 nan 8.290 nan 0.000 0.521 145 D N 0.112 120.281 120.400 -0.386 0.000 2.563 145 D HA 0.295 4.936 4.640 0.001 0.000 0.222 145 D C 1.559 177.715 176.300 -0.240 0.000 1.145 145 D CA -0.606 53.253 54.000 -0.234 0.000 1.001 145 D CB -0.207 40.524 40.800 -0.115 0.000 1.049 145 D HN 0.463 nan 8.370 nan 0.000 0.515 146 H N 1.332 120.412 119.070 0.017 0.000 2.462 146 H HA -0.002 4.554 4.556 0.001 0.000 0.292 146 H C 1.684 177.043 175.328 0.052 0.000 1.049 146 H CA 1.059 57.123 56.048 0.027 0.000 1.334 146 H CB 0.247 30.013 29.762 0.006 0.000 1.404 146 H HN 0.458 nan 8.280 nan 0.000 0.544 147 A N 0.718 123.614 122.820 0.126 0.000 1.897 147 A HA -0.116 4.204 4.320 0.001 0.000 0.215 147 A C 2.567 180.218 177.584 0.112 0.000 1.181 147 A CA 1.734 53.844 52.037 0.122 0.000 0.620 147 A CB -0.740 18.305 19.000 0.075 0.000 0.821 147 A HN 0.313 nan 8.150 nan 0.000 0.443 148 T N 0.424 115.011 114.554 0.055 0.000 2.746 148 T HA -0.038 4.312 4.350 0.001 0.000 0.267 148 T C 2.232 176.963 174.700 0.051 0.000 1.039 148 T CA 1.615 63.735 62.100 0.033 0.000 1.142 148 T CB -0.449 68.419 68.868 -0.001 0.000 0.866 148 T HN 0.580 nan 8.240 nan 0.000 0.444 149 A N 1.117 123.978 122.820 0.068 0.000 1.877 149 A HA -0.180 4.141 4.320 0.001 0.000 0.216 149 A C 2.022 179.676 177.584 0.117 0.000 1.186 149 A CA 2.281 54.370 52.037 0.087 0.000 0.620 149 A CB -1.021 18.042 19.000 0.106 0.000 0.822 149 A HN 0.640 nan 8.150 nan 0.000 0.443 150 H N -0.397 118.703 119.070 0.050 0.000 2.290 150 H HA -0.182 4.374 4.556 0.001 0.000 0.298 150 H C 2.030 177.371 175.328 0.021 0.000 1.087 150 H CA 2.428 58.497 56.048 0.036 0.000 1.291 150 H CB -0.320 29.466 29.762 0.039 0.000 1.369 150 H HN 0.421 nan 8.280 nan 0.000 0.492 151 M N -0.155 119.421 119.600 -0.039 0.000 2.082 151 M HA -0.192 4.289 4.480 0.001 0.000 0.258 151 M C 2.012 178.250 176.300 -0.104 0.000 1.069 151 M CA 1.935 57.164 55.300 -0.118 0.000 1.102 151 M CB -0.349 32.237 32.600 -0.023 0.000 1.336 151 M HN 0.441 nan 8.290 nan 0.000 0.404 152 L N -0.117 121.083 121.223 -0.039 0.000 2.042 152 L HA -0.237 4.103 4.340 0.001 0.000 0.210 152 L C 2.656 179.502 176.870 -0.041 0.000 1.076 152 L CA 1.545 56.374 54.840 -0.019 0.000 0.749 152 L CB -0.603 41.472 42.059 0.027 0.000 0.893 152 L HN 0.361 nan 8.230 nan 0.000 0.432 153 R N -0.454 120.013 120.500 -0.055 0.000 2.115 153 R HA -0.122 4.218 4.340 0.001 0.000 0.230 153 R C 2.197 178.435 176.300 -0.103 0.000 1.111 153 R CA 0.947 57.011 56.100 -0.059 0.000 0.976 153 R CB -0.127 30.150 30.300 -0.038 0.000 0.870 153 R HN 0.404 nan 8.270 nan 0.000 0.445 154 E N -0.363 119.724 120.200 -0.188 0.000 2.106 154 E HA -0.103 4.247 4.350 0.001 0.000 0.192 154 E C 2.079 178.615 176.600 -0.106 0.000 0.984 154 E CA 1.257 57.549 56.400 -0.180 0.000 0.806 154 E CB -0.118 29.420 29.700 -0.270 0.000 0.750 154 E HN 0.484 nan 8.360 nan 0.000 0.458 155 G N 1.794 110.540 108.800 -0.090 0.000 2.418 155 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 155 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 155 G C 1.638 176.516 174.900 -0.037 0.000 1.158 155 G CA 0.550 45.615 45.100 -0.059 0.000 0.771 155 G HN 0.177 nan 8.290 nan 0.000 0.545 156 L N 0.666 121.869 121.223 -0.034 0.000 2.042 156 L HA 0.008 4.348 4.340 0.001 0.000 0.210 156 L C 2.402 179.257 176.870 -0.026 0.000 1.076 156 L CA 1.323 56.151 54.840 -0.020 0.000 0.749 156 L CB -0.299 41.748 42.059 -0.019 0.000 0.893 156 L HN 0.175 nan 8.230 nan 0.000 0.432 157 I N -0.607 119.938 120.570 -0.041 0.000 2.394 157 I HA -0.189 3.981 4.170 0.001 0.000 0.251 157 I C 2.127 178.212 176.117 -0.053 0.000 1.136 157 I CA 1.316 62.586 61.300 -0.050 0.000 1.425 157 I CB -0.525 37.444 38.000 -0.051 0.000 1.079 157 I HN 0.410 nan 8.210 nan 0.000 0.425 158 E N 0.270 120.445 120.200 -0.041 0.000 2.112 158 E HA -0.119 4.231 4.350 0.001 0.000 0.190 158 E C 2.166 178.758 176.600 -0.014 0.000 0.979 158 E CA 0.667 57.045 56.400 -0.037 0.000 0.814 158 E CB -0.248 29.433 29.700 -0.031 0.000 0.762 158 E HN 0.300 nan 8.360 nan 0.000 0.460 159 L N 1.610 122.850 121.223 0.028 0.000 2.017 159 L HA -0.136 4.204 4.340 0.001 0.000 0.208 159 L C 2.141 179.023 176.870 0.020 0.000 1.073 159 L CA 1.565 56.477 54.840 0.121 0.000 0.745 159 L CB -1.092 41.057 42.059 0.149 0.000 0.894 159 L HN 0.146 nan 8.230 nan 0.000 0.432 160 E N -0.659 119.528 120.200 -0.022 0.000 2.153 160 E HA -0.265 4.085 4.350 0.001 0.000 0.194 160 E C 1.739 178.257 176.600 -0.136 0.000 0.988 160 E CA 1.271 57.629 56.400 -0.069 0.000 0.811 160 E CB -0.056 29.608 29.700 -0.062 0.000 0.746 160 E HN 0.490 nan 8.360 nan 0.000 0.466 161 D N 0.987 121.290 120.400 -0.161 0.000 2.097 161 D HA -0.169 4.472 4.640 0.001 0.000 0.195 161 D C 1.526 177.572 176.300 -0.423 0.000 0.989 161 D CA 1.281 55.114 54.000 -0.277 0.000 0.827 161 D CB 0.017 40.672 40.800 -0.241 0.000 0.966 161 D HN -0.013 nan 8.370 nan 0.000 0.456 162 D N -0.306 119.934 120.400 -0.266 0.000 2.117 162 D HA -0.094 4.547 4.640 0.001 0.000 0.197 162 D C 1.969 178.062 176.300 -0.346 0.000 0.987 162 D CA 1.352 55.268 54.000 -0.140 0.000 0.829 162 D CB -0.519 40.227 40.800 -0.091 0.000 0.961 162 D HN 0.309 nan 8.370 nan 0.000 0.460 163 A N 0.495 122.926 122.820 -0.648 0.000 1.902 163 A HA -0.223 4.097 4.320 0.001 0.000 0.217 163 A C 2.089 179.532 177.584 -0.235 0.000 1.181 163 A CA 1.691 53.361 52.037 -0.612 0.000 0.623 163 A CB -0.891 17.869 19.000 -0.400 0.000 0.818 163 A HN 0.426 nan 8.150 nan 0.000 0.443 164 H N -1.413 117.495 119.070 -0.269 0.000 2.389 164 H HA -0.165 4.392 4.556 0.001 0.000 0.299 164 H C 1.957 177.165 175.328 -0.199 0.000 1.081 164 H CA 1.801 57.706 56.048 -0.239 0.000 1.345 164 H CB -0.215 29.380 29.762 -0.278 0.000 1.393 164 H HN 0.558 nan 8.280 nan 0.000 0.520 165 H N 0.750 119.539 119.070 -0.469 0.000 2.352 165 H HA -0.101 4.456 4.556 0.001 0.000 0.299 165 H C 2.686 177.728 175.328 -0.477 0.000 1.097 165 H CA 1.385 57.081 56.048 -0.587 0.000 1.311 165 H CB -0.395 29.106 29.762 -0.434 0.000 1.377 165 H HN 0.401 nan 8.280 nan 0.000 0.504 166 I N 0.437 120.954 120.570 -0.087 0.000 2.226 166 I HA -0.243 3.927 4.170 0.001 0.000 0.245 166 I C 2.571 178.687 176.117 -0.002 0.000 1.100 166 I CA 1.366 62.691 61.300 0.043 0.000 1.374 166 I CB -0.197 37.864 38.000 0.102 0.000 1.057 166 I HN 0.271 nan 8.210 nan 0.000 0.413 167 E N 0.348 120.501 120.200 -0.078 0.000 2.085 167 E HA -0.278 4.072 4.350 0.001 0.000 0.194 167 E C 2.121 178.729 176.600 0.015 0.000 0.994 167 E CA 1.530 57.913 56.400 -0.029 0.000 0.801 167 E CB -0.070 29.607 29.700 -0.038 0.000 0.743 167 E HN 0.601 nan 8.360 nan 0.000 0.453 168 H N -1.845 117.050 119.070 -0.293 0.000 2.395 168 H HA -0.112 4.445 4.556 0.001 0.000 0.299 168 H C 1.731 176.914 175.328 -0.242 0.000 1.070 168 H CA 0.963 56.820 56.048 -0.318 0.000 1.356 168 H CB 0.123 29.593 29.762 -0.486 0.000 1.401 168 H HN 0.254 nan 8.280 nan 0.000 0.524 169 Y N 0.682 120.923 120.300 -0.098 0.000 2.315 169 Y HA -0.163 4.387 4.550 0.001 0.000 0.288 169 Y C 2.174 178.031 175.900 -0.071 0.000 1.154 169 Y CA 0.961 58.990 58.100 -0.118 0.000 1.229 169 Y CB -0.152 38.214 38.460 -0.156 0.000 0.980 169 Y HN 0.161 nan 8.280 nan 0.000 0.540 170 L N -0.809 120.474 121.223 0.100 0.000 2.592 170 L HA 0.051 4.392 4.340 0.001 0.000 0.227 170 L C 0.831 177.714 176.870 0.021 0.000 1.127 170 L CA -0.068 54.806 54.840 0.057 0.000 0.884 170 L CB -0.068 42.020 42.059 0.050 0.000 1.065 170 L HN -0.043 nan 8.230 nan 0.000 0.457 171 E N 1.431 121.630 120.200 -0.003 0.000 2.408 171 E HA -0.042 4.308 4.350 0.001 0.000 0.259 171 E C -0.142 176.438 176.600 -0.033 0.000 1.110 171 E CA 0.032 56.413 56.400 -0.032 0.000 0.929 171 E CB 0.686 30.328 29.700 -0.096 0.000 0.971 171 E HN 0.142 nan 8.360 nan 0.000 0.438 172 D N 1.375 121.756 120.400 -0.033 0.000 2.994 172 D HA 0.109 4.750 4.640 0.001 0.000 0.240 172 D C -0.509 175.770 176.300 -0.035 0.000 1.195 172 D CA -0.148 53.837 54.000 -0.025 0.000 0.957 172 D CB -0.093 40.697 40.800 -0.017 0.000 1.105 172 D HN 0.046 nan 8.370 nan 0.000 0.477 173 D N -0.565 119.808 120.400 -0.045 0.000 2.596 173 D HA 0.626 5.267 4.640 0.001 0.000 0.234 173 D C -1.413 174.864 176.300 -0.039 0.000 1.181 173 D CA -0.437 53.534 54.000 -0.048 0.000 0.856 173 D CB 2.408 43.164 40.800 -0.073 0.000 1.498 173 D HN 0.069 nan 8.370 nan 0.000 0.446 174 T N 1.034 115.569 114.554 -0.032 0.000 2.827 174 T HA 0.244 4.594 4.350 0.001 0.000 0.328 174 T C 0.304 174.992 174.700 -0.020 0.000 1.598 174 T CA -0.508 61.579 62.100 -0.021 0.000 1.043 174 T CB 0.598 69.460 68.868 -0.009 0.000 1.447 174 T HN 0.271 nan 8.240 nan 0.000 0.491 175 L N 2.134 123.348 121.223 -0.015 0.000 2.395 175 L HA 0.260 4.600 4.340 0.001 0.000 0.218 175 L C 0.941 177.807 176.870 -0.007 0.000 1.130 175 L CA 0.283 55.115 54.840 -0.012 0.000 0.826 175 L CB 0.170 42.223 42.059 -0.010 0.000 0.941 175 L HN 0.427 nan 8.230 nan 0.000 0.451 176 V N 0.368 120.279 119.914 -0.004 0.000 2.740 176 V HA 0.084 4.204 4.120 0.001 0.000 0.303 176 V C 0.579 176.671 176.094 -0.003 0.000 1.054 176 V CA 0.064 62.363 62.300 -0.001 0.000 1.106 176 V CB 1.077 32.901 31.823 0.003 0.000 0.957 176 V HN 0.388 nan 8.190 nan 0.000 0.486 177 T N 1.360 115.913 114.554 -0.002 0.000 2.916 177 T HA 0.342 4.693 4.350 0.001 0.000 0.292 177 T C 0.522 175.222 174.700 -0.001 0.000 1.064 177 T CA -0.792 61.306 62.100 -0.003 0.000 1.011 177 T CB 1.867 70.733 68.868 -0.003 0.000 1.152 177 T HN 0.389 nan 8.240 nan 0.000 0.510 178 Q N 0.921 120.720 119.800 -0.002 0.000 2.112 178 Q HA -0.078 4.263 4.340 0.001 0.000 0.206 178 Q C 2.399 178.398 176.000 -0.000 0.000 0.987 178 Q CA 2.390 58.193 55.803 -0.001 0.000 0.858 178 Q CB -1.124 27.614 28.738 -0.001 0.000 0.905 178 Q HN 1.010 nan 8.270 nan 0.000 0.420 179 G N 0.563 109.363 108.800 -0.001 0.000 2.469 179 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 179 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 179 G C 1.497 176.397 174.900 0.000 0.000 1.150 179 G CA 1.278 46.378 45.100 -0.001 0.000 0.763 179 G HN 0.478 nan 8.290 nan 0.000 0.561 180 A N -0.521 122.300 122.820 0.001 0.000 2.066 180 A HA 0.367 4.688 4.320 0.001 0.000 0.218 180 A C 1.249 178.834 177.584 0.003 0.000 1.157 180 A CA 0.433 52.471 52.037 0.002 0.000 0.670 180 A CB -0.137 18.864 19.000 0.002 0.000 0.804 180 A HN 0.285 nan 8.150 nan 0.000 0.453 181 L N 0.000 121.224 121.223 0.002 0.000 2.949 181 L HA 0.000 4.340 4.340 0.001 0.000 0.249 181 L CA 0.000 54.841 54.840 0.002 0.000 0.813 181 L CB 0.000 42.060 42.059 0.002 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502