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 1tjo_1_B 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 0.000 177.584 177.584 -0.001 0.000 1.274 7 A CA 0.000 52.037 52.037 0.000 0.000 0.836 7 A CB 0.000 19.001 19.000 0.001 0.000 0.831 8 R N 0.157 120.657 120.500 -0.001 0.000 2.090 8 R HA 0.280 4.619 4.340 -0.001 0.000 0.228 8 R C 0.782 177.081 176.300 -0.003 0.000 1.110 8 R CA 1.713 57.812 56.100 -0.002 0.000 0.973 8 R CB 0.127 30.425 30.300 -0.002 0.000 0.869 8 R HN 1.121 nan 8.270 nan 0.000 0.440 9 A N -0.526 122.292 122.820 -0.003 0.000 2.574 9 A HA 0.453 4.773 4.320 -0.001 0.000 0.297 9 A C -1.025 176.558 177.584 -0.002 0.000 1.062 9 A CA -0.518 51.517 52.037 -0.004 0.000 0.686 9 A CB 1.992 20.988 19.000 -0.007 0.000 1.285 9 A HN -0.023 nan 8.150 nan 0.000 0.403 10 T N 1.569 116.122 114.554 -0.002 0.000 2.829 10 T HA 0.590 4.940 4.350 -0.001 0.000 0.282 10 T C 0.503 175.205 174.700 0.003 0.000 0.990 10 T CA 0.487 62.588 62.100 0.002 0.000 1.028 10 T CB 0.962 69.831 68.868 0.002 0.000 0.951 10 T HN 1.534 nan 8.240 nan 0.000 0.460 11 A N 2.372 125.199 122.820 0.011 0.000 2.566 11 A HA 0.476 4.795 4.320 -0.001 0.000 0.245 11 A C 1.596 179.191 177.584 0.018 0.000 1.056 11 A CA 0.636 52.685 52.037 0.019 0.000 0.757 11 A CB -0.902 18.123 19.000 0.042 0.000 0.979 11 A HN 1.564 nan 8.150 nan 0.000 0.508 12 G N 1.785 110.589 108.800 0.007 0.000 2.234 12 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.235 12 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.235 12 G C 0.108 175.004 174.900 -0.006 0.000 0.997 12 G CA 0.331 45.434 45.100 0.005 0.000 0.623 12 G HN 0.850 nan 8.290 nan 0.000 0.514 13 E N 0.102 120.297 120.200 -0.008 0.000 2.373 13 E HA 0.472 4.821 4.350 -0.001 0.000 0.267 13 E C -0.394 176.194 176.600 -0.020 0.000 1.032 13 E CA -0.062 56.331 56.400 -0.012 0.000 0.889 13 E CB 1.918 31.613 29.700 -0.009 0.000 0.984 13 E HN 0.149 nan 8.360 nan 0.000 0.425 14 V N 3.231 123.132 119.914 -0.020 0.000 2.482 14 V HA 0.041 4.160 4.120 -0.001 0.000 0.295 14 V C 0.694 176.775 176.094 -0.020 0.000 1.026 14 V CA -0.460 61.825 62.300 -0.025 0.000 0.856 14 V CB 1.323 33.128 31.823 -0.031 0.000 1.001 14 V HN 0.835 nan 8.190 nan 0.000 0.424 15 E N 4.216 124.404 120.200 -0.020 0.000 2.452 15 E HA 0.395 4.745 4.350 -0.001 0.000 0.197 15 E C 0.955 177.545 176.600 -0.016 0.000 1.022 15 E CA 0.611 57.002 56.400 -0.016 0.000 0.890 15 E CB 0.752 30.444 29.700 -0.014 0.000 0.918 15 E HN 1.006 nan 8.360 nan 0.000 0.496 16 G N 0.822 109.610 108.800 -0.020 0.000 2.645 16 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.239 16 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.239 16 G C -0.477 174.413 174.900 -0.017 0.000 1.331 16 G CA -0.084 45.004 45.100 -0.019 0.000 0.890 16 G HN 0.468 nan 8.290 nan 0.000 0.572 17 S N -0.988 114.703 115.700 -0.015 0.000 2.614 17 S HA 0.566 5.035 4.470 -0.001 0.000 0.275 17 S C 0.450 175.045 174.600 -0.010 0.000 1.161 17 S CA 0.438 58.631 58.200 -0.012 0.000 0.969 17 S CB 1.626 64.818 63.200 -0.013 0.000 1.059 17 S HN 0.544 nan 8.310 nan 0.000 0.482 18 D N 3.400 123.796 120.400 -0.008 0.000 2.149 18 D HA 0.046 4.686 4.640 -0.001 0.000 0.201 18 D C 2.119 178.416 176.300 -0.005 0.000 0.972 18 D CA 1.373 55.369 54.000 -0.006 0.000 0.835 18 D CB -0.303 40.493 40.800 -0.005 0.000 0.966 18 D HN 0.622 nan 8.370 nan 0.000 0.476 19 A N 0.935 123.752 122.820 -0.005 0.000 1.883 19 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 19 A C 2.167 179.748 177.584 -0.004 0.000 1.186 19 A CA 0.959 52.993 52.037 -0.004 0.000 0.624 19 A CB -0.679 18.318 19.000 -0.005 0.000 0.822 19 A HN 0.228 nan 8.150 nan 0.000 0.444 20 L N -1.429 119.791 121.223 -0.005 0.000 2.592 20 L HA 0.103 4.443 4.340 -0.001 0.000 0.227 20 L C 0.190 177.057 176.870 -0.005 0.000 1.127 20 L CA -0.309 54.528 54.840 -0.005 0.000 0.884 20 L CB -0.114 41.941 42.059 -0.007 0.000 1.065 20 L HN 0.288 nan 8.230 nan 0.000 0.457 21 R N 0.527 121.024 120.500 -0.005 0.000 3.333 21 R HA -0.196 4.144 4.340 -0.001 0.000 0.256 21 R C -0.330 175.965 176.300 -0.008 0.000 1.010 21 R CA 0.631 56.728 56.100 -0.005 0.000 0.680 21 R CB -1.745 28.554 30.300 -0.002 0.000 1.102 21 R HN 0.268 nan 8.270 nan 0.000 0.440 22 M N 1.912 121.505 119.600 -0.012 0.000 2.046 22 M HA 0.178 4.657 4.480 -0.001 0.000 0.309 22 M C -0.162 176.128 176.300 -0.016 0.000 0.935 22 M CA -0.854 54.436 55.300 -0.017 0.000 0.915 22 M CB 1.025 33.612 32.600 -0.021 0.000 1.474 22 M HN 0.189 nan 8.290 nan 0.000 0.415 23 D N 3.154 123.545 120.400 -0.016 0.000 2.368 23 D HA 0.098 4.737 4.640 -0.001 0.000 0.240 23 D C 0.571 176.860 176.300 -0.017 0.000 1.169 23 D CA 0.207 54.198 54.000 -0.015 0.000 0.906 23 D CB 0.981 41.774 40.800 -0.013 0.000 1.187 23 D HN 0.692 nan 8.370 nan 0.000 0.435 24 A N 1.452 124.262 122.820 -0.016 0.000 1.972 24 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 24 A C 1.862 179.434 177.584 -0.019 0.000 1.169 24 A CA 1.734 53.760 52.037 -0.018 0.000 0.635 24 A CB -0.493 18.498 19.000 -0.015 0.000 0.810 24 A HN 0.776 nan 8.150 nan 0.000 0.446 25 D N -0.373 120.016 120.400 -0.017 0.000 2.097 25 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 25 D C 2.159 178.446 176.300 -0.022 0.000 0.984 25 D CA 1.124 55.114 54.000 -0.017 0.000 0.826 25 D CB -0.211 40.581 40.800 -0.013 0.000 0.973 25 D HN 0.422 nan 8.370 nan 0.000 0.460 26 R N 0.038 120.524 120.500 -0.024 0.000 2.075 26 R HA 0.006 4.346 4.340 -0.001 0.000 0.232 26 R C 2.402 178.681 176.300 -0.036 0.000 1.126 26 R CA 1.063 57.145 56.100 -0.030 0.000 0.963 26 R CB -0.237 30.044 30.300 -0.031 0.000 0.858 26 R HN 0.148 nan 8.270 nan 0.000 0.435 27 A N 0.852 123.652 122.820 -0.033 0.000 1.930 27 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 27 A C 1.948 179.506 177.584 -0.043 0.000 1.175 27 A CA 1.398 53.413 52.037 -0.038 0.000 0.627 27 A CB -0.329 18.651 19.000 -0.033 0.000 0.815 27 A HN 0.372 nan 8.150 nan 0.000 0.443 28 E N -0.302 119.875 120.200 -0.037 0.000 2.106 28 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 28 E C 2.132 178.704 176.600 -0.047 0.000 0.984 28 E CA 1.282 57.659 56.400 -0.039 0.000 0.806 28 E CB -0.120 29.562 29.700 -0.029 0.000 0.750 28 E HN 0.770 nan 8.360 nan 0.000 0.458 29 Q N -0.429 119.344 119.800 -0.044 0.000 2.046 29 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 29 Q C 2.449 178.403 176.000 -0.077 0.000 0.975 29 Q CA 1.620 57.393 55.803 -0.050 0.000 0.836 29 Q CB -0.127 28.588 28.738 -0.038 0.000 0.896 29 Q HN 0.403 nan 8.270 nan 0.000 0.428 30 C N -0.177 119.077 119.300 -0.075 0.000 2.429 30 C HA -0.091 4.368 4.460 -0.001 0.000 0.277 30 C C 2.707 177.629 174.990 -0.113 0.000 1.262 30 C CA 0.397 59.358 59.018 -0.094 0.000 1.733 30 C CB -0.757 26.940 27.740 -0.071 0.000 2.010 30 C HN 0.345 nan 8.230 nan 0.000 0.483 31 V N 1.215 121.074 119.914 -0.092 0.000 2.295 31 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 31 V C 2.132 178.156 176.094 -0.116 0.000 1.049 31 V CA 2.293 64.534 62.300 -0.098 0.000 1.024 31 V CB -0.698 31.076 31.823 -0.082 0.000 0.648 31 V HN 0.485 nan 8.190 nan 0.000 0.447 32 D N 0.295 120.635 120.400 -0.100 0.000 2.123 32 D HA -0.141 4.499 4.640 -0.001 0.000 0.196 32 D C 2.210 178.431 176.300 -0.131 0.000 0.992 32 D CA 1.682 55.631 54.000 -0.085 0.000 0.833 32 D CB -0.336 40.431 40.800 -0.055 0.000 0.954 32 D HN 0.453 nan 8.370 nan 0.000 0.455 33 A N 0.565 123.239 122.820 -0.243 0.000 1.873 33 A HA -0.105 4.215 4.320 -0.001 0.000 0.215 33 A C 2.410 179.753 177.584 -0.401 0.000 1.186 33 A CA 0.904 52.605 52.037 -0.560 0.000 0.616 33 A CB -0.768 17.737 19.000 -0.824 0.000 0.823 33 A HN 0.204 nan 8.150 nan 0.000 0.442 34 L N -0.484 120.600 121.223 -0.231 0.000 2.093 34 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 34 L C 2.345 179.174 176.870 -0.068 0.000 1.085 34 L CA 1.066 55.837 54.840 -0.115 0.000 0.755 34 L CB -0.572 41.431 42.059 -0.094 0.000 0.904 34 L HN 0.354 nan 8.230 nan 0.000 0.435 35 N N 0.250 118.892 118.700 -0.097 0.000 2.188 35 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 35 N C 1.841 177.414 175.510 0.104 0.000 1.018 35 N CA 1.398 54.389 53.050 -0.099 0.000 0.858 35 N CB -0.080 38.207 38.487 -0.333 0.000 0.989 35 N HN 0.293 nan 8.380 nan 0.000 0.426 36 A N 0.866 123.738 122.820 0.086 0.000 1.902 36 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 36 A C 1.815 179.481 177.584 0.137 0.000 1.181 36 A CA 1.611 53.729 52.037 0.136 0.000 0.623 36 A CB -0.389 18.683 19.000 0.122 0.000 0.818 36 A HN 0.153 nan 8.150 nan 0.000 0.443 37 D N -0.506 119.969 120.400 0.124 0.000 2.123 37 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 37 D C 1.880 178.223 176.300 0.072 0.000 0.976 37 D CA 1.189 55.258 54.000 0.115 0.000 0.831 37 D CB -0.448 40.432 40.800 0.133 0.000 0.974 37 D HN 0.344 nan 8.370 nan 0.000 0.469 38 L N 1.183 122.449 121.223 0.071 0.000 2.012 38 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 38 L C 2.097 179.058 176.870 0.151 0.000 1.073 38 L CA 2.046 56.933 54.840 0.077 0.000 0.748 38 L CB -0.867 41.241 42.059 0.081 0.000 0.891 38 L HN -0.018 nan 8.230 nan 0.000 0.431 39 A N -0.375 122.563 122.820 0.195 0.000 1.883 39 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 39 A C 2.121 179.779 177.584 0.124 0.000 1.186 39 A CA 1.957 54.097 52.037 0.171 0.000 0.624 39 A CB -0.852 18.218 19.000 0.117 0.000 0.822 39 A HN 0.633 nan 8.150 nan 0.000 0.444 40 N N 0.053 118.804 118.700 0.086 0.000 2.142 40 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 40 N C 1.688 177.211 175.510 0.022 0.000 1.023 40 N CA 1.596 54.674 53.050 0.046 0.000 0.852 40 N CB -0.557 37.948 38.487 0.030 0.000 0.998 40 N HN 0.259 nan 8.380 nan 0.000 0.424 41 V N 0.228 120.145 119.914 0.006 0.000 2.515 41 V HA -0.194 3.925 4.120 -0.001 0.000 0.250 41 V C 1.791 177.865 176.094 -0.034 0.000 1.058 41 V CA 1.243 63.504 62.300 -0.066 0.000 1.064 41 V CB -0.636 31.114 31.823 -0.121 0.000 0.675 41 V HN 0.318 nan 8.190 nan 0.000 0.461 42 Y N 0.303 120.621 120.300 0.030 0.000 2.263 42 Y HA -0.177 4.372 4.550 -0.001 0.000 0.292 42 Y C 2.475 178.484 175.900 0.182 0.000 1.130 42 Y CA 1.297 59.452 58.100 0.091 0.000 1.179 42 Y CB 0.119 38.633 38.460 0.089 0.000 0.998 42 Y HN 0.258 nan 8.280 nan 0.000 0.532 43 V N -1.472 118.600 119.914 0.263 0.000 2.343 43 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 43 V C 2.129 178.274 176.094 0.085 0.000 1.051 43 V CA 1.642 64.042 62.300 0.166 0.000 1.036 43 V CB -1.217 30.653 31.823 0.079 0.000 0.654 43 V HN 0.374 nan 8.190 nan 0.000 0.451 44 L N 0.265 121.493 121.223 0.008 0.000 1.989 44 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 44 L C 2.498 179.309 176.870 -0.098 0.000 1.071 44 L CA 2.708 57.479 54.840 -0.116 0.000 0.749 44 L CB -1.261 40.652 42.059 -0.242 0.000 0.890 44 L HN 0.526 nan 8.230 nan 0.000 0.431 45 Y N -0.412 119.795 120.300 -0.155 0.000 2.102 45 Y HA -0.355 4.194 4.550 -0.001 0.000 0.280 45 Y C 2.700 178.451 175.900 -0.249 0.000 1.178 45 Y CA 2.447 60.424 58.100 -0.205 0.000 1.146 45 Y CB -0.528 37.824 38.460 -0.180 0.000 0.968 45 Y HN 0.395 nan 8.280 nan 0.000 0.504 46 H N -0.393 118.595 119.070 -0.136 0.000 2.389 46 H HA -0.144 4.412 4.556 -0.001 0.000 0.299 46 H C 2.192 177.284 175.328 -0.393 0.000 1.081 46 H CA 1.839 57.718 56.048 -0.282 0.000 1.345 46 H CB -0.185 29.566 29.762 -0.018 0.000 1.393 46 H HN 0.545 nan 8.280 nan 0.000 0.520 47 Q N 0.537 120.204 119.800 -0.222 0.000 2.137 47 Q HA -0.036 4.304 4.340 -0.001 0.000 0.198 47 Q C 2.400 178.034 176.000 -0.609 0.000 0.960 47 Q CA 0.441 56.006 55.803 -0.395 0.000 0.847 47 Q CB 0.147 28.716 28.738 -0.282 0.000 0.915 47 Q HN 0.351 nan 8.270 nan 0.000 0.448 48 L N 0.450 121.413 121.223 -0.433 0.000 2.046 48 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 48 L C 2.444 179.019 176.870 -0.492 0.000 1.077 48 L CA 0.942 55.567 54.840 -0.358 0.000 0.747 48 L CB -0.453 41.432 42.059 -0.289 0.000 0.896 48 L HN 0.120 nan 8.230 nan 0.000 0.432 49 K N 0.500 120.441 120.400 -0.765 0.000 2.032 49 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 49 K C 2.004 177.815 176.600 -1.314 0.000 1.048 49 K CA 1.371 56.968 56.287 -1.150 0.000 0.927 49 K CB -0.389 31.271 32.500 -1.401 0.000 0.712 49 K HN 0.262 nan 8.250 nan 0.000 0.441 50 K N 0.600 120.461 120.400 -0.900 0.000 2.020 50 K HA -0.197 4.123 4.320 -0.001 0.000 0.212 50 K C 2.022 178.588 176.600 -0.056 0.000 1.050 50 K CA 1.752 57.818 56.287 -0.369 0.000 0.929 50 K CB -0.185 32.183 32.500 -0.220 0.000 0.714 50 K HN 0.394 nan 8.250 nan 0.000 0.443 51 H N -2.096 116.916 119.070 -0.096 0.000 2.389 51 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 51 H C 2.224 177.593 175.328 0.069 0.000 1.081 51 H CA 1.168 57.226 56.048 0.018 0.000 1.345 51 H CB -0.099 29.680 29.762 0.029 0.000 1.393 51 H HN 0.455 nan 8.280 nan 0.000 0.520 52 H N 0.190 119.239 119.070 -0.035 0.000 2.319 52 H HA -0.194 4.361 4.556 -0.001 0.000 0.299 52 H C 1.673 177.177 175.328 0.292 0.000 1.092 52 H CA 1.849 57.893 56.048 -0.007 0.000 1.302 52 H CB -0.249 29.326 29.762 -0.312 0.000 1.373 52 H HN 0.339 nan 8.280 nan 0.000 0.497 53 W N 0.738 122.107 121.300 0.115 0.000 2.388 53 W HA -0.030 4.630 4.660 -0.001 0.000 0.294 53 W C 1.654 178.202 176.519 0.049 0.000 1.212 53 W CA 0.814 58.183 57.345 0.041 0.000 1.271 53 W CB -0.670 28.832 29.460 0.070 0.000 1.126 53 W HN 0.378 nan 8.180 nan 0.000 0.535 54 N N -0.331 118.557 118.700 0.313 0.000 2.325 54 N HA -0.027 4.712 4.740 -0.001 0.000 0.182 54 N C 0.467 176.056 175.510 0.133 0.000 1.088 54 N CA 0.119 53.285 53.050 0.194 0.000 0.879 54 N CB 0.589 39.191 38.487 0.192 0.000 0.983 54 N HN -0.188 nan 8.380 nan 0.000 0.471 55 V N 1.833 121.856 119.914 0.182 0.000 2.673 55 V HA -0.017 4.102 4.120 -0.001 0.000 0.303 55 V C -0.031 176.149 176.094 0.143 0.000 1.046 55 V CA 0.519 62.919 62.300 0.167 0.000 1.126 55 V CB 0.425 32.373 31.823 0.209 0.000 0.934 55 V HN 0.150 nan 8.190 nan 0.000 0.487 56 E N 3.815 124.060 120.200 0.074 0.000 2.393 56 E HA 0.754 5.104 4.350 -0.001 0.000 0.273 56 E C -0.013 176.617 176.600 0.050 0.000 0.918 56 E CA -0.178 56.194 56.400 -0.048 0.000 0.773 56 E CB 2.113 31.752 29.700 -0.101 0.000 1.275 56 E HN 1.228 nan 8.360 nan 0.000 0.451 57 G N 0.178 108.988 108.800 0.017 0.000 2.466 57 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.316 57 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.316 57 G C 0.506 175.507 174.900 0.167 0.000 1.270 57 G CA -0.157 44.985 45.100 0.070 0.000 0.982 57 G HN 0.645 nan 8.290 nan 0.000 0.506 58 A N -0.820 122.066 122.820 0.110 0.000 1.978 58 A HA 0.167 4.486 4.320 -0.001 0.000 0.220 58 A C 1.731 179.386 177.584 0.117 0.000 1.170 58 A CA 2.555 54.657 52.037 0.108 0.000 0.636 58 A CB -0.337 18.701 19.000 0.063 0.000 0.810 58 A HN 0.848 nan 8.150 nan 0.000 0.448 59 E N -1.046 119.220 120.200 0.109 0.000 2.499 59 E HA 0.208 4.558 4.350 -0.001 0.000 0.199 59 E C 0.895 177.517 176.600 0.037 0.000 1.016 59 E CA -0.123 56.314 56.400 0.063 0.000 0.933 59 E CB -0.175 29.548 29.700 0.038 0.000 1.050 59 E HN 0.815 nan 8.360 nan 0.000 0.462 60 F N -0.011 119.949 119.950 0.016 0.000 2.259 60 F HA 0.063 4.590 4.527 -0.001 0.000 0.298 60 F C 1.999 177.841 175.800 0.069 0.000 1.088 60 F CA 0.717 58.730 58.000 0.022 0.000 1.358 60 F CB 0.087 39.086 39.000 -0.001 0.000 1.040 60 F HN -0.094 nan 8.300 nan 0.000 0.505 61 R N 0.593 120.305 120.500 -1.314 0.000 2.073 61 R HA -0.147 4.193 4.340 -0.001 0.000 0.229 61 R C 1.942 178.066 176.300 -0.294 0.000 1.120 61 R CA 1.797 57.242 56.100 -1.091 0.000 0.967 61 R CB -0.675 29.131 30.300 -0.823 0.000 0.862 61 R HN 0.433 nan 8.270 nan 0.000 0.436 62 D N 0.225 120.531 120.400 -0.157 0.000 2.123 62 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 62 D C 1.974 178.343 176.300 0.114 0.000 0.992 62 D CA 1.195 55.214 54.000 0.031 0.000 0.833 62 D CB -0.002 40.848 40.800 0.084 0.000 0.954 62 D HN 0.215 nan 8.370 nan 0.000 0.455 63 L N -0.793 120.448 121.223 0.030 0.000 2.056 63 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 63 L C 2.422 179.410 176.870 0.198 0.000 1.078 63 L CA 1.239 56.114 54.840 0.058 0.000 0.749 63 L CB -0.563 41.452 42.059 -0.073 0.000 0.901 63 L HN 0.240 nan 8.230 nan 0.000 0.433 64 H N 0.295 119.401 119.070 0.059 0.000 2.319 64 H HA -0.175 4.381 4.556 -0.001 0.000 0.299 64 H C 2.143 177.620 175.328 0.249 0.000 1.092 64 H CA 1.824 57.957 56.048 0.141 0.000 1.302 64 H CB -0.066 29.709 29.762 0.022 0.000 1.373 64 H HN 0.139 nan 8.280 nan 0.000 0.497 65 L N -0.983 120.330 121.223 0.150 0.000 2.017 65 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 65 L C 2.347 179.257 176.870 0.067 0.000 1.073 65 L CA 1.470 56.360 54.840 0.083 0.000 0.745 65 L CB -0.631 41.493 42.059 0.108 0.000 0.894 65 L HN 0.294 nan 8.230 nan 0.000 0.432 66 F N 0.738 120.721 119.950 0.054 0.000 2.095 66 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 66 F C 2.140 177.946 175.800 0.009 0.000 1.104 66 F CA 1.596 59.635 58.000 0.065 0.000 1.232 66 F CB -0.286 38.833 39.000 0.198 0.000 0.987 66 F HN -0.129 nan 8.300 nan 0.000 0.475 67 L N -0.110 121.003 121.223 -0.184 0.000 2.109 67 L HA -0.044 4.295 4.340 -0.001 0.000 0.207 67 L C 2.819 179.436 176.870 -0.422 0.000 1.086 67 L CA 1.129 55.796 54.840 -0.288 0.000 0.760 67 L CB -1.456 40.624 42.059 0.034 0.000 0.910 67 L HN 0.343 nan 8.230 nan 0.000 0.437 68 G N -0.148 108.379 108.800 -0.455 0.000 2.418 68 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 68 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 68 G C 1.419 176.056 174.900 -0.439 0.000 1.158 68 G CA 0.632 45.283 45.100 -0.748 0.000 0.771 68 G HN 0.395 nan 8.290 nan 0.000 0.545 69 E N 0.551 120.545 120.200 -0.343 0.000 2.106 69 E HA 0.062 4.412 4.350 -0.001 0.000 0.192 69 E C 2.865 179.276 176.600 -0.315 0.000 0.984 69 E CA 0.808 57.045 56.400 -0.271 0.000 0.806 69 E CB -0.187 29.393 29.700 -0.201 0.000 0.750 69 E HN 0.396 nan 8.360 nan 0.000 0.458 70 A N 1.394 123.920 122.820 -0.490 0.000 1.933 70 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 70 A C 2.381 179.835 177.584 -0.215 0.000 1.175 70 A CA 1.629 53.431 52.037 -0.391 0.000 0.628 70 A CB -0.682 17.984 19.000 -0.557 0.000 0.814 70 A HN 0.292 nan 8.150 nan 0.000 0.444 71 A N -0.371 122.287 122.820 -0.269 0.000 1.902 71 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 71 A C 2.014 179.588 177.584 -0.016 0.000 1.181 71 A CA 1.786 53.714 52.037 -0.183 0.000 0.623 71 A CB -0.579 18.182 19.000 -0.399 0.000 0.818 71 A HN 0.661 nan 8.150 nan 0.000 0.443 72 E N -0.795 119.347 120.200 -0.097 0.000 2.070 72 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 72 E C 1.976 178.530 176.600 -0.077 0.000 1.004 72 E CA 1.804 58.165 56.400 -0.065 0.000 0.805 72 E CB -0.165 29.479 29.700 -0.094 0.000 0.744 72 E HN 0.558 nan 8.360 nan 0.000 0.451 73 T N 0.294 114.793 114.554 -0.091 0.000 2.746 73 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 73 T C 1.800 176.449 174.700 -0.085 0.000 1.039 73 T CA 1.249 63.301 62.100 -0.080 0.000 1.142 73 T CB -0.270 68.555 68.868 -0.072 0.000 0.866 73 T HN 0.343 nan 8.240 nan 0.000 0.444 74 A N 1.341 124.116 122.820 -0.075 0.000 1.902 74 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 74 A C 2.268 179.707 177.584 -0.242 0.000 1.181 74 A CA 1.524 53.494 52.037 -0.113 0.000 0.623 74 A CB -0.516 18.442 19.000 -0.070 0.000 0.818 74 A HN 0.468 nan 8.150 nan 0.000 0.443 75 E N 0.032 120.085 120.200 -0.245 0.000 2.077 75 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 75 E C 1.884 178.277 176.600 -0.345 0.000 0.989 75 E CA 1.558 57.671 56.400 -0.478 0.000 0.800 75 E CB -0.122 29.342 29.700 -0.394 0.000 0.746 75 E HN 0.782 nan 8.360 nan 0.000 0.452 76 E N -0.194 119.883 120.200 -0.205 0.000 2.107 76 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 76 E C 2.234 178.745 176.600 -0.148 0.000 0.982 76 E CA 0.909 57.220 56.400 -0.148 0.000 0.809 76 E CB 0.140 29.781 29.700 -0.098 0.000 0.756 76 E HN 0.092 nan 8.360 nan 0.000 0.459 77 V N 1.550 121.371 119.914 -0.155 0.000 2.343 77 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 77 V C 2.361 178.350 176.094 -0.175 0.000 1.051 77 V CA 1.873 64.092 62.300 -0.135 0.000 1.036 77 V CB -0.697 31.061 31.823 -0.108 0.000 0.654 77 V HN 0.317 nan 8.190 nan 0.000 0.451 78 A N 0.022 122.663 122.820 -0.299 0.000 1.908 78 A HA -0.325 3.994 4.320 -0.001 0.000 0.218 78 A C 2.038 179.481 177.584 -0.235 0.000 1.181 78 A CA 2.318 54.129 52.037 -0.375 0.000 0.627 78 A CB -0.763 17.700 19.000 -0.896 0.000 0.818 78 A HN 0.613 nan 8.150 nan 0.000 0.445 79 D N -0.703 119.567 120.400 -0.215 0.000 2.117 79 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 79 D C 1.963 178.219 176.300 -0.074 0.000 0.987 79 D CA 1.475 55.410 54.000 -0.109 0.000 0.829 79 D CB -0.029 40.712 40.800 -0.098 0.000 0.961 79 D HN 0.477 nan 8.370 nan 0.000 0.460 80 E N -0.424 119.728 120.200 -0.081 0.000 2.106 80 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 80 E C 2.210 178.781 176.600 -0.047 0.000 0.984 80 E CA 0.478 56.846 56.400 -0.054 0.000 0.806 80 E CB -0.088 29.580 29.700 -0.054 0.000 0.750 80 E HN 0.326 nan 8.360 nan 0.000 0.458 81 L N 0.953 122.141 121.223 -0.059 0.000 2.017 81 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 81 L C 2.471 179.316 176.870 -0.041 0.000 1.073 81 L CA 1.875 56.687 54.840 -0.047 0.000 0.745 81 L CB -1.310 40.721 42.059 -0.048 0.000 0.894 81 L HN 0.027 nan 8.230 nan 0.000 0.432 82 A N -0.796 122.003 122.820 -0.035 0.000 1.902 82 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 82 A C 2.242 179.812 177.584 -0.024 0.000 1.181 82 A CA 1.629 53.654 52.037 -0.020 0.000 0.623 82 A CB -0.516 18.492 19.000 0.014 0.000 0.818 82 A HN 0.515 nan 8.150 nan 0.000 0.443 83 E N -1.084 119.102 120.200 -0.023 0.000 2.150 83 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 83 E C 2.265 178.852 176.600 -0.022 0.000 0.985 83 E CA 1.125 57.513 56.400 -0.020 0.000 0.814 83 E CB -0.090 29.599 29.700 -0.018 0.000 0.752 83 E HN 0.455 nan 8.360 nan 0.000 0.466 84 R N 0.878 121.362 120.500 -0.026 0.000 2.073 84 R HA -0.077 4.262 4.340 -0.001 0.000 0.229 84 R C 2.108 178.386 176.300 -0.035 0.000 1.120 84 R CA 0.820 56.904 56.100 -0.026 0.000 0.967 84 R CB -0.645 29.641 30.300 -0.024 0.000 0.862 84 R HN -0.013 nan 8.270 nan 0.000 0.436 85 V N 1.071 120.957 119.914 -0.046 0.000 2.252 85 V HA -0.304 3.815 4.120 -0.001 0.000 0.249 85 V C 2.495 178.560 176.094 -0.049 0.000 1.056 85 V CA 2.248 64.512 62.300 -0.060 0.000 1.022 85 V CB -0.610 31.163 31.823 -0.084 0.000 0.641 85 V HN 0.453 nan 8.190 nan 0.000 0.445 86 Q N -0.291 119.486 119.800 -0.039 0.000 2.084 86 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 86 Q C 2.324 178.310 176.000 -0.025 0.000 0.978 86 Q CA 2.090 57.875 55.803 -0.030 0.000 0.844 86 Q CB -0.404 28.321 28.738 -0.022 0.000 0.898 86 Q HN 0.629 nan 8.270 nan 0.000 0.426 87 A N 0.620 123.427 122.820 -0.022 0.000 1.940 87 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 87 A C 2.029 179.601 177.584 -0.020 0.000 1.176 87 A CA 1.043 53.069 52.037 -0.018 0.000 0.631 87 A CB -0.580 18.411 19.000 -0.015 0.000 0.814 87 A HN 0.411 nan 8.150 nan 0.000 0.446 88 L N -0.986 120.222 121.223 -0.027 0.000 2.627 88 L HA 0.182 4.521 4.340 -0.001 0.000 0.233 88 L C 1.533 178.386 176.870 -0.029 0.000 1.144 88 L CA 0.454 55.276 54.840 -0.029 0.000 0.892 88 L CB -0.330 41.707 42.059 -0.037 0.000 1.039 88 L HN 0.598 nan 8.230 nan 0.000 0.442 89 G N -0.128 108.656 108.800 -0.027 0.000 2.136 89 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.242 89 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.242 89 G C 0.412 175.293 174.900 -0.030 0.000 0.989 89 G CA -0.060 45.025 45.100 -0.025 0.000 0.682 89 G HN 0.525 nan 8.290 nan 0.000 0.522 90 G N -1.703 107.073 108.800 -0.040 0.000 2.613 90 G HA2 0.717 4.676 3.960 -0.001 0.000 0.303 90 G HA3 0.717 4.676 3.960 -0.001 0.000 0.303 90 G C -0.557 174.312 174.900 -0.052 0.000 1.312 90 G CA -0.181 44.889 45.100 -0.050 0.000 1.036 90 G HN 0.921 nan 8.290 nan 0.000 0.513 91 V N 2.393 122.268 119.914 -0.065 0.000 2.378 91 V HA 0.370 4.489 4.120 -0.001 0.000 0.288 91 V C -1.979 174.050 176.094 -0.108 0.000 1.016 91 V CA -1.294 60.971 62.300 -0.059 0.000 0.840 91 V CB 1.681 33.484 31.823 -0.033 0.000 0.994 91 V HN 0.613 nan 8.190 nan 0.000 0.431 92 P HA 0.201 nan 4.420 nan 0.000 0.275 92 P C -0.463 176.802 177.300 -0.060 0.000 1.227 92 P CA -0.316 62.715 63.100 -0.115 0.000 0.781 92 P CB 0.436 32.112 31.700 -0.040 0.000 0.906 93 H N 1.336 120.419 119.070 0.023 0.000 3.034 93 H HA 0.141 4.696 4.556 -0.001 0.000 0.324 93 H C 1.084 176.424 175.328 0.020 0.000 1.015 93 H CA 0.531 56.592 56.048 0.021 0.000 1.429 93 H CB 0.412 30.193 29.762 0.032 0.000 1.429 93 H HN 0.555 nan 8.280 nan 0.000 0.585 94 A N 3.053 125.945 122.820 0.120 0.000 1.921 94 A HA 0.082 4.402 4.320 -0.001 0.000 0.202 94 A C 0.996 178.569 177.584 -0.019 0.000 1.721 94 A CA 0.442 52.502 52.037 0.038 0.000 1.025 94 A CB -0.312 18.704 19.000 0.027 0.000 1.060 94 A HN 0.621 nan 8.150 nan 0.000 0.535 95 S N 0.525 116.218 115.700 -0.012 0.000 2.585 95 S HA 0.347 4.817 4.470 -0.001 0.000 0.273 95 S C -1.731 172.830 174.600 -0.065 0.000 1.339 95 S CA -0.553 57.624 58.200 -0.039 0.000 1.028 95 S CB 0.962 64.146 63.200 -0.026 0.000 0.906 95 S HN 0.074 nan 8.310 nan 0.000 0.528 96 P HA -0.176 nan 4.420 nan 0.000 0.215 96 P C 1.588 178.836 177.300 -0.087 0.000 1.157 96 P CA 1.474 64.506 63.100 -0.114 0.000 0.868 96 P CB -0.039 31.579 31.700 -0.137 0.000 0.788 97 E N -0.694 119.465 120.200 -0.068 0.000 2.077 97 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 97 E C 1.469 178.032 176.600 -0.062 0.000 0.989 97 E CA 1.783 58.148 56.400 -0.057 0.000 0.800 97 E CB -0.753 28.921 29.700 -0.044 0.000 0.746 97 E HN 0.120 nan 8.360 nan 0.000 0.452 98 T N 1.761 116.277 114.554 -0.064 0.000 2.746 98 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 98 T C 2.003 176.620 174.700 -0.140 0.000 1.039 98 T CA 1.329 63.371 62.100 -0.096 0.000 1.142 98 T CB -0.198 68.633 68.868 -0.062 0.000 0.866 98 T HN 0.142 nan 8.240 nan 0.000 0.444 99 L N 0.669 121.847 121.223 -0.075 0.000 2.017 99 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 99 L C 2.895 179.747 176.870 -0.031 0.000 1.073 99 L CA 1.530 56.352 54.840 -0.029 0.000 0.745 99 L CB -0.504 41.575 42.059 0.032 0.000 0.894 99 L HN 0.282 nan 8.230 nan 0.000 0.432 100 Q N -0.299 119.480 119.800 -0.035 0.000 2.119 100 Q HA -0.193 4.147 4.340 -0.001 0.000 0.201 100 Q C 2.288 178.265 176.000 -0.040 0.000 0.972 100 Q CA 1.509 57.297 55.803 -0.025 0.000 0.847 100 Q CB -0.058 28.662 28.738 -0.030 0.000 0.903 100 Q HN 0.509 nan 8.270 nan 0.000 0.433 101 A N 0.883 123.666 122.820 -0.062 0.000 1.902 101 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 101 A C 1.799 179.334 177.584 -0.082 0.000 1.181 101 A CA 1.580 53.577 52.037 -0.066 0.000 0.623 101 A CB -0.417 18.538 19.000 -0.073 0.000 0.818 101 A HN 0.382 nan 8.150 nan 0.000 0.443 102 E N -0.008 120.108 120.200 -0.140 0.000 2.435 102 E HA 0.173 4.522 4.350 -0.001 0.000 0.195 102 E C 0.855 177.422 176.600 -0.055 0.000 1.029 102 E CA 0.582 56.885 56.400 -0.162 0.000 0.865 102 E CB -0.353 29.079 29.700 -0.445 0.000 0.833 102 E HN 0.554 nan 8.360 nan 0.000 0.510 103 A N 1.413 124.217 122.820 -0.027 0.000 2.388 103 A HA 0.183 4.502 4.320 -0.001 0.000 0.257 103 A C 1.334 178.923 177.584 0.009 0.000 1.095 103 A CA 0.212 52.256 52.037 0.011 0.000 0.791 103 A CB 0.473 19.486 19.000 0.022 0.000 1.029 103 A HN 0.142 nan 8.150 nan 0.000 0.489 104 S N 1.265 116.978 115.700 0.021 0.000 2.503 104 S HA 0.118 4.588 4.470 -0.001 0.000 0.217 104 S C 0.778 175.387 174.600 0.014 0.000 0.999 104 S CA 0.527 58.738 58.200 0.018 0.000 0.914 104 S CB -1.184 62.032 63.200 0.026 0.000 0.782 104 S HN 1.523 nan 8.310 nan 0.000 0.520 105 V N 0.649 120.571 119.914 0.013 0.000 3.003 105 V HA 0.422 4.542 4.120 -0.001 0.000 0.305 105 V C -0.464 175.635 176.094 0.009 0.000 1.078 105 V CA -0.987 61.318 62.300 0.009 0.000 1.083 105 V CB 0.270 32.094 31.823 0.002 0.000 1.039 105 V HN 0.111 nan 8.190 nan 0.000 0.481 106 D N 2.040 122.446 120.400 0.009 0.000 2.304 106 D HA 0.442 5.082 4.640 -0.001 0.000 0.250 106 D C 0.004 176.311 176.300 0.012 0.000 1.107 106 D CA 0.124 54.129 54.000 0.009 0.000 0.885 106 D CB 1.703 42.507 40.800 0.007 0.000 1.192 106 D HN 0.899 nan 8.370 nan 0.000 0.436 107 V N -0.598 119.324 119.914 0.015 0.000 2.459 107 V HA 0.409 4.529 4.120 -0.001 0.000 0.295 107 V C 0.187 176.304 176.094 0.038 0.000 1.029 107 V CA -0.897 61.417 62.300 0.022 0.000 0.874 107 V CB 1.555 33.389 31.823 0.018 0.000 0.985 107 V HN 0.350 nan 8.190 nan 0.000 0.438 108 E N 3.052 123.290 120.200 0.063 0.000 2.437 108 E HA 0.110 4.460 4.350 -0.001 0.000 0.263 108 E C -0.077 176.600 176.600 0.128 0.000 1.030 108 E CA 0.545 57.012 56.400 0.112 0.000 0.934 108 E CB 0.537 30.367 29.700 0.217 0.000 0.943 108 E HN 1.026 nan 8.360 nan 0.000 0.444 109 D N 1.743 122.241 120.400 0.162 0.000 2.352 109 D HA -0.069 4.571 4.640 -0.001 0.000 0.238 109 D C 0.488 176.890 176.300 0.169 0.000 1.286 109 D CA -0.333 53.758 54.000 0.151 0.000 0.923 109 D CB 0.590 41.487 40.800 0.162 0.000 1.146 109 D HN 0.258 nan 8.370 nan 0.000 0.471 110 E N -0.487 119.776 120.200 0.105 0.000 2.511 110 E HA -0.023 4.327 4.350 -0.001 0.000 0.196 110 E C -0.295 176.326 176.600 0.035 0.000 1.066 110 E CA 0.342 56.787 56.400 0.076 0.000 0.871 110 E CB -0.273 29.456 29.700 0.050 0.000 0.863 110 E HN 0.445 nan 8.360 nan 0.000 0.520 111 D N 0.238 120.635 120.400 -0.005 0.000 2.357 111 D HA 0.059 4.699 4.640 -0.001 0.000 0.242 111 D C -0.006 176.102 176.300 -0.320 0.000 1.153 111 D CA -0.086 53.795 54.000 -0.197 0.000 0.918 111 D CB 1.335 41.935 40.800 -0.333 0.000 1.181 111 D HN -0.262 nan 8.370 nan 0.000 0.435 112 V N 2.196 121.897 119.914 -0.355 0.000 2.383 112 V HA 0.202 4.321 4.120 -0.001 0.000 0.275 112 V C -0.417 175.402 176.094 -0.459 0.000 1.036 112 V CA -0.504 61.654 62.300 -0.235 0.000 0.889 112 V CB 0.041 31.817 31.823 -0.078 0.000 0.985 112 V HN 0.345 nan 8.190 nan 0.000 0.459 113 Y N 2.041 122.364 120.300 0.039 0.000 2.432 113 Y HA 0.443 4.992 4.550 -0.001 0.000 0.322 113 Y C 0.740 176.627 175.900 -0.022 0.000 1.246 113 Y CA -1.157 56.947 58.100 0.006 0.000 1.268 113 Y CB 0.680 39.141 38.460 0.002 0.000 1.276 113 Y HN 0.814 nan 8.280 nan 0.000 0.499 114 D N -0.132 120.346 120.400 0.130 0.000 2.354 114 D HA -0.064 4.576 4.640 -0.001 0.000 0.238 114 D C 0.792 177.101 176.300 0.016 0.000 1.250 114 D CA -0.207 53.824 54.000 0.052 0.000 0.911 114 D CB 0.687 41.513 40.800 0.043 0.000 1.163 114 D HN 0.453 nan 8.370 nan 0.000 0.456 115 I N 0.117 120.681 120.570 -0.009 0.000 2.315 115 I HA -0.116 4.053 4.170 -0.001 0.000 0.248 115 I C 2.193 178.277 176.117 -0.055 0.000 1.117 115 I CA 1.175 62.446 61.300 -0.049 0.000 1.404 115 I CB -0.303 37.678 38.000 -0.031 0.000 1.071 115 I HN 0.388 nan 8.210 nan 0.000 0.419 116 R N -0.589 119.898 120.500 -0.023 0.000 2.081 116 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 116 R C 2.177 178.466 176.300 -0.017 0.000 1.131 116 R CA 2.023 58.115 56.100 -0.013 0.000 0.960 116 R CB -0.881 29.420 30.300 0.001 0.000 0.856 116 R HN 0.352 nan 8.270 nan 0.000 0.436 117 T N 0.558 115.104 114.554 -0.013 0.000 2.708 117 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 117 T C 2.018 176.684 174.700 -0.056 0.000 1.037 117 T CA 1.681 63.766 62.100 -0.026 0.000 1.146 117 T CB -0.135 68.734 68.868 0.001 0.000 0.865 117 T HN 0.226 nan 8.240 nan 0.000 0.435 118 S N 1.386 117.017 115.700 -0.115 0.000 2.353 118 S HA 0.003 4.473 4.470 -0.001 0.000 0.222 118 S C 2.056 176.535 174.600 -0.202 0.000 1.035 118 S CA 0.994 58.974 58.200 -0.366 0.000 1.025 118 S CB -0.510 62.206 63.200 -0.808 0.000 0.902 118 S HN 0.354 nan 8.310 nan 0.000 0.440 119 L N 0.995 122.156 121.223 -0.102 0.000 2.093 119 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 119 L C 2.800 179.723 176.870 0.088 0.000 1.085 119 L CA 1.127 55.993 54.840 0.044 0.000 0.755 119 L CB -0.760 41.322 42.059 0.038 0.000 0.904 119 L HN 0.334 nan 8.230 nan 0.000 0.435 120 A N 0.312 123.158 122.820 0.044 0.000 1.933 120 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 120 A C 2.023 179.647 177.584 0.067 0.000 1.175 120 A CA 1.737 53.804 52.037 0.051 0.000 0.628 120 A CB -0.507 18.505 19.000 0.020 0.000 0.814 120 A HN 0.424 nan 8.150 nan 0.000 0.444 121 N N 0.830 119.567 118.700 0.061 0.000 2.120 121 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 121 N C 1.102 176.690 175.510 0.129 0.000 1.024 121 N CA 1.636 54.734 53.050 0.080 0.000 0.852 121 N CB -0.489 38.050 38.487 0.087 0.000 1.003 121 N HN 0.464 nan 8.380 nan 0.000 0.424 122 D N 0.597 121.116 120.400 0.198 0.000 2.144 122 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 122 D C 1.926 178.404 176.300 0.296 0.000 0.984 122 D CA 0.511 54.650 54.000 0.232 0.000 0.834 122 D CB -0.226 40.775 40.800 0.335 0.000 0.955 122 D HN 0.260 nan 8.370 nan 0.000 0.465 123 M N 0.454 120.211 119.600 0.262 0.000 2.159 123 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 123 M C 1.994 178.414 176.300 0.200 0.000 1.063 123 M CA 1.334 56.784 55.300 0.249 0.000 1.110 123 M CB 0.113 32.799 32.600 0.144 0.000 1.374 123 M HN 0.005 nan 8.290 nan 0.000 0.411 124 A N 0.256 123.157 122.820 0.134 0.000 1.930 124 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 124 A C 1.914 179.547 177.584 0.081 0.000 1.175 124 A CA 1.232 53.323 52.037 0.090 0.000 0.627 124 A CB -0.790 18.244 19.000 0.058 0.000 0.815 124 A HN 0.544 nan 8.150 nan 0.000 0.443 125 I N -1.986 118.625 120.570 0.067 0.000 2.179 125 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 125 I C 2.402 178.523 176.117 0.006 0.000 1.088 125 I CA 1.541 62.842 61.300 0.001 0.000 1.357 125 I CB -0.507 37.452 38.000 -0.068 0.000 1.051 125 I HN 0.400 nan 8.210 nan 0.000 0.409 126 Y N 1.017 121.341 120.300 0.041 0.000 2.128 126 Y HA -0.247 4.303 4.550 -0.001 0.000 0.284 126 Y C 2.686 178.602 175.900 0.028 0.000 1.154 126 Y CA 1.727 59.850 58.100 0.038 0.000 1.149 126 Y CB -0.949 37.545 38.460 0.057 0.000 0.976 126 Y HN 0.157 nan 8.280 nan 0.000 0.505 127 G N -0.473 108.444 108.800 0.195 0.000 2.440 127 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 127 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 127 G C 1.152 176.091 174.900 0.066 0.000 1.154 127 G CA 1.449 46.616 45.100 0.112 0.000 0.767 127 G HN 0.298 nan 8.290 nan 0.000 0.552 128 D N 0.515 120.946 120.400 0.051 0.000 2.097 128 D HA -0.064 4.575 4.640 -0.001 0.000 0.195 128 D C 2.536 178.841 176.300 0.008 0.000 0.989 128 D CA 0.489 54.502 54.000 0.022 0.000 0.827 128 D CB -0.209 40.601 40.800 0.017 0.000 0.966 128 D HN 0.378 nan 8.370 nan 0.000 0.456 129 I N 0.362 120.942 120.570 0.016 0.000 2.226 129 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 129 I C 2.269 178.390 176.117 0.007 0.000 1.100 129 I CA 0.679 61.982 61.300 0.006 0.000 1.374 129 I CB -0.138 37.860 38.000 -0.004 0.000 1.057 129 I HN -0.016 nan 8.210 nan 0.000 0.413 130 I N 0.618 121.213 120.570 0.042 0.000 2.179 130 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 130 I C 2.517 178.627 176.117 -0.011 0.000 1.088 130 I CA 1.545 62.865 61.300 0.033 0.000 1.357 130 I CB -0.374 37.664 38.000 0.064 0.000 1.051 130 I HN 0.233 nan 8.210 nan 0.000 0.409 131 E N 0.795 120.986 120.200 -0.015 0.000 2.085 131 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 131 E C 2.334 178.870 176.600 -0.107 0.000 0.994 131 E CA 1.403 57.778 56.400 -0.042 0.000 0.801 131 E CB -0.216 29.469 29.700 -0.025 0.000 0.743 131 E HN 0.539 nan 8.360 nan 0.000 0.453 132 A N 0.902 123.634 122.820 -0.146 0.000 1.898 132 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 132 A C 2.391 179.669 177.584 -0.510 0.000 1.181 132 A CA 1.833 53.664 52.037 -0.345 0.000 0.620 132 A CB -0.821 18.024 19.000 -0.259 0.000 0.819 132 A HN 0.171 nan 8.150 nan 0.000 0.442 133 T N -0.327 114.092 114.554 -0.225 0.000 2.788 133 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 133 T C 2.035 176.689 174.700 -0.077 0.000 1.044 133 T CA 1.544 63.582 62.100 -0.104 0.000 1.139 133 T CB -0.232 68.628 68.868 -0.014 0.000 0.867 133 T HN 0.506 nan 8.240 nan 0.000 0.454 134 R N 0.899 121.352 120.500 -0.078 0.000 2.081 134 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 134 R C 2.539 178.813 176.300 -0.044 0.000 1.131 134 R CA 1.440 57.515 56.100 -0.041 0.000 0.960 134 R CB -0.177 30.103 30.300 -0.033 0.000 0.856 134 R HN 0.555 nan 8.270 nan 0.000 0.436 135 E N -0.634 119.503 120.200 -0.105 0.000 2.106 135 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 135 E C 1.777 178.400 176.600 0.039 0.000 0.984 135 E CA 1.187 57.549 56.400 -0.064 0.000 0.806 135 E CB -0.108 29.525 29.700 -0.112 0.000 0.750 135 E HN 0.619 nan 8.360 nan 0.000 0.458 136 H N -0.242 118.832 119.070 0.006 0.000 2.428 136 H HA -0.063 4.493 4.556 -0.001 0.000 0.296 136 H C 2.597 177.925 175.328 0.000 0.000 1.062 136 H CA 1.287 57.335 56.048 0.001 0.000 1.350 136 H CB 0.069 29.831 29.762 -0.000 0.000 1.403 136 H HN 0.231 nan 8.280 nan 0.000 0.533 137 T N -0.536 114.088 114.554 0.116 0.000 2.746 137 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 137 T C 1.752 176.487 174.700 0.059 0.000 1.039 137 T CA 1.399 63.542 62.100 0.071 0.000 1.142 137 T CB -0.138 68.759 68.868 0.048 0.000 0.866 137 T HN 0.418 nan 8.240 nan 0.000 0.444 138 E N 0.809 121.041 120.200 0.053 0.000 2.077 138 E HA -0.044 4.306 4.350 -0.001 0.000 0.193 138 E C 2.144 178.767 176.600 0.039 0.000 0.989 138 E CA 1.110 57.535 56.400 0.042 0.000 0.800 138 E CB -0.340 29.380 29.700 0.034 0.000 0.746 138 E HN 0.348 nan 8.360 nan 0.000 0.452 139 L N 1.309 122.564 121.223 0.054 0.000 1.990 139 L HA -0.221 4.119 4.340 -0.001 0.000 0.213 139 L C 2.271 179.142 176.870 0.002 0.000 1.072 139 L CA 2.300 57.162 54.840 0.037 0.000 0.755 139 L CB -0.805 41.292 42.059 0.063 0.000 0.889 139 L HN 0.062 nan 8.230 nan 0.000 0.432 140 A N -0.990 121.832 122.820 0.004 0.000 1.883 140 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 140 A C 2.211 179.745 177.584 -0.084 0.000 1.186 140 A CA 1.925 53.940 52.037 -0.036 0.000 0.624 140 A CB -0.704 18.289 19.000 -0.012 0.000 0.822 140 A HN 0.609 nan 8.150 nan 0.000 0.444 141 E N -0.115 120.060 120.200 -0.041 0.000 2.106 141 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 141 E C 1.775 178.336 176.600 -0.065 0.000 0.984 141 E CA 1.226 57.594 56.400 -0.054 0.000 0.806 141 E CB -0.419 29.328 29.700 0.077 0.000 0.750 141 E HN 0.773 nan 8.360 nan 0.000 0.458 142 N N 0.413 119.098 118.700 -0.026 0.000 2.244 142 N HA -0.078 4.661 4.740 -0.001 0.000 0.183 142 N C 1.712 177.197 175.510 -0.042 0.000 1.016 142 N CA 0.368 53.408 53.050 -0.016 0.000 0.866 142 N CB 0.015 38.502 38.487 0.001 0.000 0.980 142 N HN 0.075 nan 8.380 nan 0.000 0.430 143 L N -0.208 120.973 121.223 -0.069 0.000 2.599 143 L HA 0.135 4.475 4.340 -0.001 0.000 0.230 143 L C 1.310 178.103 176.870 -0.127 0.000 1.141 143 L CA 0.118 54.911 54.840 -0.078 0.000 0.877 143 L CB -0.214 41.804 42.059 -0.068 0.000 1.009 143 L HN 0.238 nan 8.230 nan 0.000 0.447 144 G N 0.146 108.808 108.800 -0.230 0.000 2.143 144 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.249 144 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.249 144 G C 0.147 174.735 174.900 -0.521 0.000 0.981 144 G CA 0.322 45.194 45.100 -0.380 0.000 0.665 144 G HN 0.388 nan 8.290 nan 0.000 0.528 145 D N 0.230 120.396 120.400 -0.390 0.000 2.563 145 D HA 0.306 4.946 4.640 -0.001 0.000 0.222 145 D C 1.556 177.729 176.300 -0.212 0.000 1.145 145 D CA -0.594 53.272 54.000 -0.223 0.000 1.001 145 D CB -0.217 40.516 40.800 -0.113 0.000 1.049 145 D HN 0.430 nan 8.370 nan 0.000 0.515 146 H N 1.364 120.443 119.070 0.016 0.000 2.428 146 H HA -0.022 4.534 4.556 -0.001 0.000 0.296 146 H C 1.776 177.132 175.328 0.047 0.000 1.062 146 H CA 1.190 57.254 56.048 0.026 0.000 1.350 146 H CB 0.107 29.873 29.762 0.007 0.000 1.403 146 H HN 0.473 nan 8.280 nan 0.000 0.533 147 A N 0.611 123.506 122.820 0.125 0.000 1.902 147 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 147 A C 2.608 180.258 177.584 0.110 0.000 1.181 147 A CA 2.020 54.122 52.037 0.108 0.000 0.623 147 A CB -0.851 18.186 19.000 0.062 0.000 0.818 147 A HN 0.353 nan 8.150 nan 0.000 0.443 148 T N 0.262 114.849 114.554 0.055 0.000 2.708 148 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 148 T C 2.242 176.974 174.700 0.054 0.000 1.037 148 T CA 1.635 63.755 62.100 0.034 0.000 1.146 148 T CB -0.466 68.401 68.868 -0.003 0.000 0.865 148 T HN 0.599 nan 8.240 nan 0.000 0.435 149 A N 1.042 123.903 122.820 0.070 0.000 1.902 149 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 149 A C 2.018 179.667 177.584 0.108 0.000 1.181 149 A CA 2.342 54.430 52.037 0.085 0.000 0.623 149 A CB -0.991 18.072 19.000 0.105 0.000 0.818 149 A HN 0.688 nan 8.150 nan 0.000 0.443 150 H N -0.885 118.214 119.070 0.048 0.000 2.321 150 H HA -0.085 4.470 4.556 -0.001 0.000 0.300 150 H C 1.978 177.319 175.328 0.021 0.000 1.087 150 H CA 2.134 58.203 56.048 0.036 0.000 1.319 150 H CB -0.270 29.514 29.762 0.037 0.000 1.379 150 H HN 0.407 nan 8.280 nan 0.000 0.501 151 M N -0.270 119.328 119.600 -0.003 0.000 2.108 151 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 151 M C 1.827 178.077 176.300 -0.084 0.000 1.066 151 M CA 1.667 56.924 55.300 -0.071 0.000 1.107 151 M CB -0.078 32.526 32.600 0.008 0.000 1.356 151 M HN 0.419 nan 8.290 nan 0.000 0.406 152 L N -0.474 120.730 121.223 -0.032 0.000 2.046 152 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 152 L C 2.563 179.410 176.870 -0.038 0.000 1.077 152 L CA 1.323 56.155 54.840 -0.014 0.000 0.747 152 L CB -0.573 41.503 42.059 0.029 0.000 0.896 152 L HN 0.301 nan 8.230 nan 0.000 0.432 153 R N -0.391 120.073 120.500 -0.060 0.000 2.092 153 R HA -0.116 4.224 4.340 -0.001 0.000 0.231 153 R C 2.213 178.448 176.300 -0.108 0.000 1.119 153 R CA 0.908 56.967 56.100 -0.068 0.000 0.970 153 R CB -0.183 30.086 30.300 -0.052 0.000 0.864 153 R HN 0.356 nan 8.270 nan 0.000 0.440 154 E N -0.126 119.957 120.200 -0.195 0.000 2.110 154 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 154 E C 2.058 178.599 176.600 -0.099 0.000 0.988 154 E CA 1.474 57.764 56.400 -0.183 0.000 0.804 154 E CB -0.159 29.378 29.700 -0.271 0.000 0.745 154 E HN 0.497 nan 8.360 nan 0.000 0.458 155 G N 1.340 110.092 108.800 -0.081 0.000 2.394 155 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.215 155 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.215 155 G C 1.623 176.509 174.900 -0.023 0.000 1.165 155 G CA 0.375 45.446 45.100 -0.048 0.000 0.784 155 G HN 0.177 nan 8.290 nan 0.000 0.535 156 L N 0.831 122.041 121.223 -0.021 0.000 2.042 156 L HA 0.007 4.346 4.340 -0.001 0.000 0.210 156 L C 2.389 179.258 176.870 -0.001 0.000 1.076 156 L CA 1.284 56.123 54.840 -0.002 0.000 0.749 156 L CB -0.322 41.734 42.059 -0.006 0.000 0.893 156 L HN 0.173 nan 8.230 nan 0.000 0.432 157 I N -0.517 120.041 120.570 -0.019 0.000 2.286 157 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 157 I C 2.190 178.301 176.117 -0.011 0.000 1.115 157 I CA 1.421 62.710 61.300 -0.020 0.000 1.392 157 I CB -0.513 37.469 38.000 -0.031 0.000 1.065 157 I HN 0.399 nan 8.210 nan 0.000 0.418 158 E N 0.398 120.591 120.200 -0.011 0.000 2.072 158 E HA -0.158 4.191 4.350 -0.001 0.000 0.190 158 E C 2.175 178.788 176.600 0.020 0.000 0.982 158 E CA 0.757 57.153 56.400 -0.006 0.000 0.803 158 E CB -0.355 29.335 29.700 -0.017 0.000 0.755 158 E HN 0.319 nan 8.360 nan 0.000 0.453 159 L N 1.557 122.815 121.223 0.057 0.000 2.056 159 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 159 L C 2.131 179.039 176.870 0.063 0.000 1.078 159 L CA 1.499 56.431 54.840 0.153 0.000 0.749 159 L CB -1.015 41.162 42.059 0.196 0.000 0.901 159 L HN 0.153 nan 8.230 nan 0.000 0.433 160 E N -0.683 119.537 120.200 0.034 0.000 2.077 160 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 160 E C 1.729 178.329 176.600 -0.000 0.000 0.989 160 E CA 1.291 57.695 56.400 0.006 0.000 0.800 160 E CB -0.016 29.686 29.700 0.004 0.000 0.746 160 E HN 0.450 nan 8.360 nan 0.000 0.452 161 D N 0.939 121.346 120.400 0.012 0.000 2.097 161 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 161 D C 1.521 177.890 176.300 0.115 0.000 0.989 161 D CA 1.205 55.254 54.000 0.081 0.000 0.827 161 D CB -0.019 40.813 40.800 0.054 0.000 0.966 161 D HN 0.012 nan 8.370 nan 0.000 0.456 162 D N -0.158 120.213 120.400 -0.050 0.000 2.117 162 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 162 D C 1.974 178.108 176.300 -0.276 0.000 0.987 162 D CA 1.356 55.296 54.000 -0.100 0.000 0.829 162 D CB -0.523 40.195 40.800 -0.137 0.000 0.961 162 D HN 0.298 nan 8.370 nan 0.000 0.460 163 A N 0.758 123.221 122.820 -0.596 0.000 1.902 163 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 163 A C 2.094 179.589 177.584 -0.148 0.000 1.181 163 A CA 1.737 53.462 52.037 -0.520 0.000 0.623 163 A CB -0.944 17.859 19.000 -0.328 0.000 0.818 163 A HN 0.414 nan 8.150 nan 0.000 0.443 164 H N -1.011 117.978 119.070 -0.135 0.000 2.353 164 H HA -0.172 4.384 4.556 -0.001 0.000 0.300 164 H C 1.925 177.136 175.328 -0.195 0.000 1.090 164 H CA 1.948 57.901 56.048 -0.158 0.000 1.327 164 H CB -0.380 29.277 29.762 -0.175 0.000 1.383 164 H HN 0.723 nan 8.280 nan 0.000 0.508 165 H N 0.168 119.007 119.070 -0.385 0.000 2.353 165 H HA -0.107 4.449 4.556 -0.001 0.000 0.300 165 H C 2.666 177.740 175.328 -0.424 0.000 1.090 165 H CA 1.310 57.043 56.048 -0.524 0.000 1.327 165 H CB 0.271 29.737 29.762 -0.493 0.000 1.383 165 H HN 0.366 nan 8.280 nan 0.000 0.508 166 I N 0.827 121.369 120.570 -0.048 0.000 2.226 166 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 166 I C 2.697 178.835 176.117 0.035 0.000 1.100 166 I CA 1.187 62.541 61.300 0.090 0.000 1.374 166 I CB -0.278 37.806 38.000 0.139 0.000 1.057 166 I HN 0.334 nan 8.210 nan 0.000 0.413 167 E N 0.593 120.761 120.200 -0.054 0.000 2.085 167 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 167 E C 2.128 178.730 176.600 0.003 0.000 0.994 167 E CA 1.504 57.888 56.400 -0.028 0.000 0.801 167 E CB -0.106 29.565 29.700 -0.049 0.000 0.743 167 E HN 0.612 nan 8.360 nan 0.000 0.453 168 H N -1.700 117.164 119.070 -0.343 0.000 2.389 168 H HA -0.115 4.440 4.556 -0.001 0.000 0.299 168 H C 1.816 177.000 175.328 -0.240 0.000 1.081 168 H CA 1.085 56.917 56.048 -0.360 0.000 1.345 168 H CB 0.110 29.525 29.762 -0.578 0.000 1.393 168 H HN 0.271 nan 8.280 nan 0.000 0.520 169 Y N 0.732 120.973 120.300 -0.098 0.000 2.274 169 Y HA -0.158 4.391 4.550 -0.001 0.000 0.290 169 Y C 2.245 178.103 175.900 -0.069 0.000 1.145 169 Y CA 0.880 58.919 58.100 -0.102 0.000 1.203 169 Y CB -0.173 38.215 38.460 -0.119 0.000 0.984 169 Y HN 0.136 nan 8.280 nan 0.000 0.533 170 L N -0.678 120.609 121.223 0.106 0.000 2.591 170 L HA 0.021 4.360 4.340 -0.001 0.000 0.228 170 L C 0.841 177.717 176.870 0.009 0.000 1.133 170 L CA 0.021 54.891 54.840 0.051 0.000 0.880 170 L CB -0.171 41.915 42.059 0.045 0.000 1.033 170 L HN -0.006 nan 8.230 nan 0.000 0.450 171 E N 1.482 121.666 120.200 -0.027 0.000 2.404 171 E HA -0.036 4.314 4.350 -0.001 0.000 0.261 171 E C -0.115 176.454 176.600 -0.052 0.000 1.074 171 E CA -0.009 56.353 56.400 -0.062 0.000 0.917 171 E CB 0.730 30.340 29.700 -0.151 0.000 0.965 171 E HN 0.145 nan 8.360 nan 0.000 0.433 172 D N 1.565 121.935 120.400 -0.049 0.000 2.934 172 D HA 0.095 4.734 4.640 -0.001 0.000 0.237 172 D C -0.499 175.774 176.300 -0.045 0.000 1.158 172 D CA -0.133 53.845 54.000 -0.036 0.000 0.971 172 D CB -0.101 40.684 40.800 -0.026 0.000 1.123 172 D HN 0.057 nan 8.370 nan 0.000 0.467 173 D N -0.544 119.823 120.400 -0.054 0.000 2.581 173 D HA 0.641 5.280 4.640 -0.001 0.000 0.232 173 D C -1.417 174.860 176.300 -0.040 0.000 1.143 173 D CA -0.468 53.500 54.000 -0.053 0.000 0.881 173 D CB 2.383 43.135 40.800 -0.079 0.000 1.500 173 D HN 0.074 nan 8.370 nan 0.000 0.458 174 T N 0.846 115.382 114.554 -0.031 0.000 2.827 174 T HA 0.217 4.566 4.350 -0.001 0.000 0.328 174 T C 0.499 175.189 174.700 -0.017 0.000 1.598 174 T CA -0.524 61.565 62.100 -0.018 0.000 1.043 174 T CB 0.509 69.374 68.868 -0.006 0.000 1.447 174 T HN 0.277 nan 8.240 nan 0.000 0.491 175 L N 2.175 123.391 121.223 -0.011 0.000 2.376 175 L HA 0.173 4.513 4.340 -0.001 0.000 0.219 175 L C 1.034 177.902 176.870 -0.003 0.000 1.133 175 L CA 0.449 55.284 54.840 -0.008 0.000 0.816 175 L CB -0.055 42.002 42.059 -0.004 0.000 0.933 175 L HN 0.430 nan 8.230 nan 0.000 0.449 176 V N 0.396 120.310 119.914 0.000 0.000 2.740 176 V HA 0.063 4.183 4.120 -0.001 0.000 0.303 176 V C 0.629 176.723 176.094 -0.000 0.000 1.054 176 V CA 0.034 62.335 62.300 0.003 0.000 1.106 176 V CB 0.944 32.771 31.823 0.006 0.000 0.957 176 V HN 0.379 nan 8.190 nan 0.000 0.486 177 T N 1.271 115.825 114.554 0.000 0.000 2.932 177 T HA 0.392 4.741 4.350 -0.001 0.000 0.289 177 T C 0.500 175.200 174.700 0.001 0.000 1.039 177 T CA -0.642 61.458 62.100 -0.001 0.000 1.024 177 T CB 1.831 70.698 68.868 -0.001 0.000 1.090 177 T HN 0.408 nan 8.240 nan 0.000 0.496 178 Q N 1.435 121.235 119.800 -0.000 0.000 2.152 178 Q HA 0.011 4.351 4.340 -0.001 0.000 0.206 178 Q C 2.315 178.315 176.000 0.001 0.000 0.985 178 Q CA 2.545 58.348 55.803 0.000 0.000 0.863 178 Q CB -1.121 27.617 28.738 -0.000 0.000 0.904 178 Q HN 1.009 nan 8.270 nan 0.000 0.422 179 G N -0.206 108.595 108.800 0.001 0.000 2.476 179 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.218 179 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.218 179 G C 1.431 176.332 174.900 0.002 0.000 1.164 179 G CA 1.124 46.224 45.100 0.001 0.000 0.768 179 G HN 0.532 nan 8.290 nan 0.000 0.560 180 A N -0.281 122.540 122.820 0.003 0.000 1.969 180 A HA 0.274 4.593 4.320 -0.001 0.000 0.218 180 A C 1.339 178.926 177.584 0.005 0.000 1.169 180 A CA 0.591 52.631 52.037 0.004 0.000 0.635 180 A CB -0.210 18.793 19.000 0.005 0.000 0.810 180 A HN 0.286 nan 8.150 nan 0.000 0.445 181 L N 0.000 121.226 121.223 0.004 0.000 2.949 181 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 181 L CA 0.000 54.843 54.840 0.005 0.000 0.813 181 L CB 0.000 42.061 42.059 0.004 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502