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 2ct9_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRASTLLRDE ELEEIKKETG FSHSQITRLY SRFTSLDKGE NGTLSREDFQ DATA SEQUENCE RIPELAINPL GDRIINAFFS EGEDQVNFRG FMRTLAHFRP IEDNEXXXDV DATA SEQUENCE NGPEPLNSRS NKLHFAFRLY DLDKDDKISR DELLQVLRMM VGVNISDEQL DATA SEQUENCE GSIADRTIQE ADQDGDSAIS FTEFVKVLEK VDVEQKMSIR FLHKLAAALE DATA SEQUENCE H 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.006 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 4 R N 1.808 122.305 120.500 -0.004 0.000 2.096 4 R HA -0.087 4.253 4.340 -0.001 0.000 0.240 4 R C 2.439 178.736 176.300 -0.005 0.000 1.139 4 R CA 1.810 57.908 56.100 -0.003 0.000 0.952 4 R CB -0.416 29.883 30.300 -0.002 0.000 0.854 4 R HN 0.373 nan 8.270 nan 0.000 0.436 5 A N 1.106 123.922 122.820 -0.006 0.000 1.858 5 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 5 A C 2.293 179.870 177.584 -0.011 0.000 1.190 5 A CA 2.105 54.138 52.037 -0.008 0.000 0.617 5 A CB -0.788 18.208 19.000 -0.007 0.000 0.827 5 A HN 0.463 nan 8.150 nan 0.000 0.443 6 S N -1.037 114.656 115.700 -0.013 0.000 2.383 6 S HA -0.129 4.341 4.470 -0.001 0.000 0.227 6 S C 1.848 176.435 174.600 -0.022 0.000 1.026 6 S CA 1.985 60.175 58.200 -0.018 0.000 0.981 6 S CB -1.052 62.138 63.200 -0.017 0.000 0.818 6 S HN 0.497 nan 8.310 nan 0.000 0.472 7 T N 2.707 117.252 114.554 -0.016 0.000 2.777 7 T HA 0.063 4.413 4.350 -0.001 0.000 0.266 7 T C 1.672 176.363 174.700 -0.015 0.000 1.040 7 T CA 1.278 63.369 62.100 -0.016 0.000 1.141 7 T CB -0.552 68.311 68.868 -0.008 0.000 0.868 7 T HN 0.330 nan 8.240 nan 0.000 0.444 8 L N 1.061 122.277 121.223 -0.011 0.000 2.056 8 L HA 0.104 4.444 4.340 -0.001 0.000 0.207 8 L C 2.097 178.958 176.870 -0.015 0.000 1.078 8 L CA 1.510 56.346 54.840 -0.007 0.000 0.749 8 L CB -0.771 41.285 42.059 -0.004 0.000 0.901 8 L HN 0.229 nan 8.230 nan 0.000 0.433 9 L N -0.945 120.265 121.223 -0.021 0.000 2.083 9 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 9 L C 2.755 179.598 176.870 -0.045 0.000 1.083 9 L CA 1.273 56.096 54.840 -0.028 0.000 0.752 9 L CB -0.405 41.638 42.059 -0.028 0.000 0.899 9 L HN 0.243 nan 8.230 nan 0.000 0.433 10 R N -0.122 120.347 120.500 -0.052 0.000 2.073 10 R HA -0.129 4.211 4.340 -0.001 0.000 0.229 10 R C 1.973 178.219 176.300 -0.091 0.000 1.120 10 R CA 1.334 57.388 56.100 -0.078 0.000 0.967 10 R CB -0.090 30.166 30.300 -0.073 0.000 0.862 10 R HN 0.262 nan 8.270 nan 0.000 0.436 11 D N 0.349 120.716 120.400 -0.055 0.000 2.104 11 D HA -0.184 4.456 4.640 -0.001 0.000 0.194 11 D C 1.614 177.882 176.300 -0.053 0.000 0.994 11 D CA 1.428 55.405 54.000 -0.039 0.000 0.830 11 D CB -0.099 40.712 40.800 0.020 0.000 0.959 11 D HN 0.357 nan 8.370 nan 0.000 0.452 12 E N 0.317 120.497 120.200 -0.033 0.000 2.106 12 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 12 E C 2.005 178.575 176.600 -0.049 0.000 0.984 12 E CA 0.591 56.978 56.400 -0.022 0.000 0.806 12 E CB 0.009 29.702 29.700 -0.013 0.000 0.750 12 E HN 0.365 nan 8.360 nan 0.000 0.458 13 E N 0.925 121.082 120.200 -0.072 0.000 2.085 13 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 13 E C 2.115 178.643 176.600 -0.120 0.000 0.994 13 E CA 0.764 57.115 56.400 -0.082 0.000 0.801 13 E CB 0.004 29.651 29.700 -0.088 0.000 0.743 13 E HN 0.192 nan 8.360 nan 0.000 0.453 14 L N 0.639 121.731 121.223 -0.218 0.000 1.989 14 L HA -0.225 4.115 4.340 -0.001 0.000 0.211 14 L C 2.725 179.397 176.870 -0.330 0.000 1.071 14 L CA 1.676 56.278 54.840 -0.397 0.000 0.749 14 L CB -0.416 41.160 42.059 -0.805 0.000 0.890 14 L HN 0.191 nan 8.230 nan 0.000 0.431 15 E N 0.339 120.423 120.200 -0.194 0.000 2.160 15 E HA -0.289 4.060 4.350 -0.001 0.000 0.195 15 E C 1.938 178.570 176.600 0.054 0.000 0.991 15 E CA 1.602 58.080 56.400 0.130 0.000 0.810 15 E CB 0.008 29.794 29.700 0.143 0.000 0.742 15 E HN 0.416 nan 8.360 nan 0.000 0.466 16 E N -0.347 119.850 120.200 -0.006 0.000 2.047 16 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 16 E C 2.018 178.614 176.600 -0.008 0.000 0.987 16 E CA 1.513 57.908 56.400 -0.007 0.000 0.799 16 E CB -0.191 29.496 29.700 -0.022 0.000 0.752 16 E HN 0.382 nan 8.360 nan 0.000 0.449 17 I N 0.867 121.426 120.570 -0.018 0.000 2.286 17 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 17 I C 2.576 178.713 176.117 0.034 0.000 1.115 17 I CA 1.139 62.431 61.300 -0.014 0.000 1.392 17 I CB -0.240 37.744 38.000 -0.027 0.000 1.065 17 I HN 0.107 nan 8.210 nan 0.000 0.418 18 K N 1.680 122.124 120.400 0.073 0.000 2.025 18 K HA -0.248 4.071 4.320 -0.001 0.000 0.207 18 K C 2.228 178.857 176.600 0.048 0.000 1.049 18 K CA 1.588 57.944 56.287 0.115 0.000 0.933 18 K CB -0.059 32.567 32.500 0.210 0.000 0.714 18 K HN 0.069 nan 8.250 nan 0.000 0.438 19 K N 0.949 121.370 120.400 0.036 0.000 2.032 19 K HA -0.238 4.082 4.320 -0.001 0.000 0.209 19 K C 2.102 178.688 176.600 -0.023 0.000 1.048 19 K CA 2.065 58.354 56.287 0.004 0.000 0.927 19 K CB -0.073 32.430 32.500 0.005 0.000 0.712 19 K HN 0.281 nan 8.250 nan 0.000 0.441 20 E N -0.840 119.345 120.200 -0.025 0.000 2.072 20 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 20 E C 1.487 178.039 176.600 -0.080 0.000 0.985 20 E CA 1.716 58.086 56.400 -0.051 0.000 0.801 20 E CB 0.149 29.819 29.700 -0.050 0.000 0.750 20 E HN 0.557 nan 8.360 nan 0.000 0.452 21 T N -4.609 109.911 114.554 -0.057 0.000 2.990 21 T HA 0.311 4.661 4.350 -0.001 0.000 0.250 21 T C 1.455 176.022 174.700 -0.222 0.000 1.041 21 T CA 0.636 62.678 62.100 -0.097 0.000 1.010 21 T CB 0.890 69.819 68.868 0.102 0.000 1.003 21 T HN 0.303 nan 8.240 nan 0.000 0.499 22 G N 1.031 109.747 108.800 -0.140 0.000 2.205 22 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.261 22 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.261 22 G C -0.028 174.769 174.900 -0.171 0.000 0.980 22 G CA -0.033 44.958 45.100 -0.183 0.000 0.632 22 G HN 0.588 nan 8.290 nan 0.000 0.533 23 F N 2.470 122.402 119.950 -0.031 0.000 2.429 23 F HA 0.483 5.010 4.527 -0.000 0.000 0.348 23 F C 1.534 177.360 175.800 0.044 0.000 1.109 23 F CA 0.155 58.152 58.000 -0.004 0.000 1.232 23 F CB 1.080 40.071 39.000 -0.015 0.000 1.157 23 F HN 0.262 nan 8.300 nan 0.000 0.564 24 S N 1.843 117.705 115.700 0.270 0.000 2.603 24 S HA 0.112 4.581 4.470 -0.001 0.000 0.268 24 S C 1.046 175.811 174.600 0.274 0.000 1.317 24 S CA -0.566 57.754 58.200 0.200 0.000 1.012 24 S CB 0.469 63.742 63.200 0.121 0.000 0.926 24 S HN 0.762 nan 8.310 nan 0.000 0.539 25 H N 0.823 119.936 119.070 0.072 0.000 2.319 25 H HA -0.136 4.420 4.556 -0.001 0.000 0.297 25 H C 2.540 177.900 175.328 0.055 0.000 1.097 25 H CA 1.613 57.695 56.048 0.056 0.000 1.285 25 H CB -0.210 29.573 29.762 0.036 0.000 1.368 25 H HN 0.763 nan 8.280 nan 0.000 0.495 26 S N 0.580 116.395 115.700 0.192 0.000 2.368 26 S HA -0.210 4.260 4.470 -0.001 0.000 0.225 26 S C 2.042 176.699 174.600 0.094 0.000 1.030 26 S CA 1.435 59.707 58.200 0.121 0.000 0.999 26 S CB -0.076 63.185 63.200 0.102 0.000 0.844 26 S HN 0.451 nan 8.310 nan 0.000 0.459 27 Q N 0.053 119.917 119.800 0.107 0.000 2.079 27 Q HA 0.013 4.353 4.340 -0.001 0.000 0.200 27 Q C 2.270 178.262 176.000 -0.014 0.000 0.974 27 Q CA 1.664 57.497 55.803 0.049 0.000 0.840 27 Q CB -0.296 28.535 28.738 0.154 0.000 0.898 27 Q HN 0.617 nan 8.270 nan 0.000 0.430 28 I N 0.313 120.909 120.570 0.043 0.000 2.163 28 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 28 I C 2.231 178.440 176.117 0.153 0.000 1.085 28 I CA 1.243 62.588 61.300 0.074 0.000 1.347 28 I CB -0.395 37.666 38.000 0.101 0.000 1.044 28 I HN 0.198 nan 8.210 nan 0.000 0.408 29 T N 0.382 114.992 114.554 0.094 0.000 2.708 29 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 29 T C 2.042 176.796 174.700 0.091 0.000 1.037 29 T CA 1.289 63.437 62.100 0.080 0.000 1.146 29 T CB -0.225 68.677 68.868 0.056 0.000 0.865 29 T HN 0.292 nan 8.240 nan 0.000 0.435 30 R N 0.231 120.767 120.500 0.059 0.000 2.073 30 R HA -0.020 4.319 4.340 -0.001 0.000 0.234 30 R C 2.324 178.657 176.300 0.055 0.000 1.134 30 R CA 0.947 57.066 56.100 0.032 0.000 0.952 30 R CB -0.544 29.744 30.300 -0.019 0.000 0.850 30 R HN 0.221 nan 8.270 nan 0.000 0.433 31 L N -0.112 121.163 121.223 0.087 0.000 2.042 31 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 31 L C 2.186 179.276 176.870 0.366 0.000 1.076 31 L CA 1.641 56.619 54.840 0.230 0.000 0.749 31 L CB -1.169 40.988 42.059 0.164 0.000 0.893 31 L HN 0.179 nan 8.230 nan 0.000 0.432 32 Y N -0.202 120.145 120.300 0.078 0.000 2.181 32 Y HA -0.269 4.280 4.550 -0.001 0.000 0.288 32 Y C 2.987 178.791 175.900 -0.160 0.000 1.146 32 Y CA 1.682 59.555 58.100 -0.379 0.000 1.164 32 Y CB -0.359 37.688 38.460 -0.688 0.000 0.982 32 Y HN 0.238 nan 8.280 nan 0.000 0.515 33 S N -0.310 115.317 115.700 -0.121 0.000 2.368 33 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 33 S C 2.259 176.759 174.600 -0.167 0.000 1.030 33 S CA 1.550 59.651 58.200 -0.165 0.000 0.999 33 S CB -0.409 62.760 63.200 -0.051 0.000 0.844 33 S HN 0.501 nan 8.310 nan 0.000 0.459 34 R N 0.071 120.527 120.500 -0.073 0.000 2.075 34 R HA 0.022 4.361 4.340 -0.001 0.000 0.232 34 R C 1.978 178.172 176.300 -0.178 0.000 1.126 34 R CA 1.811 57.868 56.100 -0.072 0.000 0.963 34 R CB -1.137 29.186 30.300 0.040 0.000 0.858 34 R HN 0.561 nan 8.270 nan 0.000 0.435 35 F N 0.544 120.274 119.950 -0.366 0.000 2.095 35 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 35 F C 1.802 177.273 175.800 -0.548 0.000 1.104 35 F CA 2.295 59.931 58.000 -0.605 0.000 1.232 35 F CB -0.582 38.081 39.000 -0.561 0.000 0.987 35 F HN 0.025 nan 8.300 nan 0.000 0.475 36 T N -0.411 113.867 114.554 -0.459 0.000 2.833 36 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 36 T C 2.135 176.606 174.700 -0.381 0.000 1.054 36 T CA 1.516 63.331 62.100 -0.474 0.000 1.135 36 T CB -0.672 67.889 68.868 -0.512 0.000 0.869 36 T HN 0.474 nan 8.240 nan 0.000 0.466 37 S N 1.174 116.683 115.700 -0.318 0.000 2.481 37 S HA 0.125 4.595 4.470 -0.001 0.000 0.231 37 S C 1.819 176.252 174.600 -0.278 0.000 0.996 37 S CA 0.395 58.449 58.200 -0.243 0.000 0.942 37 S CB -0.563 62.534 63.200 -0.172 0.000 0.768 37 S HN 0.449 nan 8.310 nan 0.000 0.520 38 L N 0.931 121.913 121.223 -0.401 0.000 2.529 38 L HA 0.248 4.587 4.340 -0.001 0.000 0.223 38 L C 0.746 177.339 176.870 -0.463 0.000 1.113 38 L CA 0.220 54.798 54.840 -0.436 0.000 0.861 38 L CB -0.201 41.511 42.059 -0.578 0.000 1.012 38 L HN 0.218 nan 8.230 nan 0.000 0.461 39 D N 0.949 121.042 120.400 -0.512 0.000 2.551 39 D HA -0.012 4.627 4.640 -0.001 0.000 0.223 39 D C 1.140 177.285 176.300 -0.258 0.000 1.144 39 D CA 0.158 53.892 54.000 -0.445 0.000 1.025 39 D CB 0.521 41.027 40.800 -0.490 0.000 1.085 39 D HN -0.115 nan 8.370 nan 0.000 0.506 40 K N 1.282 121.560 120.400 -0.204 0.000 2.365 40 K HA 0.019 4.338 4.320 -0.001 0.000 0.199 40 K C 1.729 178.270 176.600 -0.098 0.000 1.045 40 K CA 0.561 56.767 56.287 -0.135 0.000 0.962 40 K CB 0.036 32.471 32.500 -0.109 0.000 0.759 40 K HN 0.406 nan 8.250 nan 0.000 0.469 41 G N 0.902 109.646 108.800 -0.092 0.000 2.920 41 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.208 41 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.208 41 G C -0.171 174.696 174.900 -0.055 0.000 1.159 41 G CA -0.262 44.803 45.100 -0.058 0.000 0.784 41 G HN 0.367 nan 8.290 nan 0.000 0.535 42 E N 0.039 120.190 120.200 -0.081 0.000 2.199 42 E HA -0.244 4.105 4.350 -0.001 0.000 0.208 42 E C 0.400 176.980 176.600 -0.033 0.000 1.310 42 E CA 0.746 57.105 56.400 -0.068 0.000 0.709 42 E CB -1.564 28.103 29.700 -0.055 0.000 1.127 42 E HN 0.951 nan 8.360 nan 0.000 0.354 43 N N -1.037 117.647 118.700 -0.025 0.000 2.238 43 N HA 0.262 5.002 4.740 -0.001 0.000 0.235 43 N C 1.072 176.611 175.510 0.050 0.000 1.209 43 N CA -0.248 52.809 53.050 0.012 0.000 0.879 43 N CB 1.266 39.762 38.487 0.016 0.000 1.136 43 N HN 0.238 nan 8.380 nan 0.000 0.517 44 G N 0.986 109.823 108.800 0.062 0.000 2.162 44 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.260 44 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.260 44 G C 0.120 175.189 174.900 0.282 0.000 0.976 44 G CA 0.917 46.124 45.100 0.178 0.000 0.655 44 G HN 0.759 nan 8.290 nan 0.000 0.533 45 T N -2.376 112.261 114.554 0.138 0.000 2.843 45 T HA 0.718 5.068 4.350 -0.001 0.000 0.302 45 T C -0.563 174.106 174.700 -0.052 0.000 1.232 45 T CA -1.036 61.169 62.100 0.175 0.000 1.009 45 T CB 2.305 71.280 68.868 0.178 0.000 1.254 45 T HN 0.632 nan 8.240 nan 0.000 0.504 46 L N 2.714 123.931 121.223 -0.010 0.000 2.296 46 L HA 0.606 4.946 4.340 -0.001 0.000 0.286 46 L C 0.871 177.903 176.870 0.269 0.000 1.023 46 L CA -0.967 53.822 54.840 -0.085 0.000 0.812 46 L CB 1.877 43.737 42.059 -0.330 0.000 1.223 46 L HN 1.029 nan 8.230 nan 0.000 0.421 47 S N 2.837 118.673 115.700 0.228 0.000 2.669 47 S HA 0.362 4.831 4.470 -0.001 0.000 0.270 47 S C 1.153 176.058 174.600 0.509 0.000 1.225 47 S CA -0.814 57.585 58.200 0.332 0.000 0.991 47 S CB 1.498 64.779 63.200 0.136 0.000 0.987 47 S HN 0.583 nan 8.310 nan 0.000 0.552 48 R N 1.114 121.760 120.500 0.242 0.000 2.103 48 R HA -0.152 4.188 4.340 -0.001 0.000 0.242 48 R C 2.064 178.467 176.300 0.172 0.000 1.142 48 R CA 2.115 58.252 56.100 0.061 0.000 0.960 48 R CB -0.827 29.321 30.300 -0.253 0.000 0.858 48 R HN 0.801 nan 8.270 nan 0.000 0.439 49 E N 0.456 120.715 120.200 0.098 0.000 2.110 49 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 49 E C 1.580 178.221 176.600 0.070 0.000 0.988 49 E CA 1.123 57.562 56.400 0.065 0.000 0.804 49 E CB -0.069 29.645 29.700 0.024 0.000 0.745 49 E HN 0.313 nan 8.360 nan 0.000 0.458 50 D N 0.182 120.619 120.400 0.061 0.000 2.144 50 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 50 D C 1.620 177.867 176.300 -0.088 0.000 0.984 50 D CA 0.925 54.884 54.000 -0.069 0.000 0.834 50 D CB -0.269 40.419 40.800 -0.187 0.000 0.955 50 D HN 0.144 nan 8.370 nan 0.000 0.465 51 F N 1.161 121.114 119.950 0.005 0.000 2.293 51 F HA -0.084 4.443 4.527 -0.001 0.000 0.300 51 F C 2.460 178.275 175.800 0.025 0.000 1.086 51 F CA 0.597 58.603 58.000 0.011 0.000 1.375 51 F CB -0.104 38.937 39.000 0.068 0.000 1.045 51 F HN -0.136 nan 8.300 nan 0.000 0.516 52 Q N 0.270 120.183 119.800 0.188 0.000 2.291 52 Q HA -0.122 4.217 4.340 -0.001 0.000 0.206 52 Q C 1.728 177.767 176.000 0.066 0.000 0.976 52 Q CA 1.104 56.974 55.803 0.111 0.000 0.875 52 Q CB -0.364 28.416 28.738 0.071 0.000 0.927 52 Q HN 0.456 nan 8.270 nan 0.000 0.450 53 R N -0.067 120.451 120.500 0.030 0.000 2.334 53 R HA 0.228 4.568 4.340 -0.001 0.000 0.220 53 R C 0.217 176.516 176.300 -0.002 0.000 0.917 53 R CA -0.111 55.988 56.100 -0.002 0.000 1.073 53 R CB 0.304 30.579 30.300 -0.041 0.000 1.056 53 R HN 0.120 nan 8.270 nan 0.000 0.506 54 I N 3.401 123.988 120.570 0.027 0.000 2.281 54 I HA 0.089 4.259 4.170 -0.001 0.000 0.293 54 I C -1.365 174.801 176.117 0.082 0.000 1.085 54 I CA -1.895 59.434 61.300 0.048 0.000 1.257 54 I CB 1.295 39.345 38.000 0.083 0.000 1.430 54 I HN -0.137 nan 8.210 nan 0.000 0.489 55 P HA -0.127 nan 4.420 nan 0.000 0.219 55 P C 1.030 178.390 177.300 0.101 0.000 1.150 55 P CA 1.180 64.323 63.100 0.072 0.000 0.814 55 P CB 0.378 32.109 31.700 0.051 0.000 0.787 56 E N -0.021 120.241 120.200 0.103 0.000 2.147 56 E HA -0.165 4.185 4.350 -0.001 0.000 0.199 56 E C 2.163 178.885 176.600 0.203 0.000 1.005 56 E CA 1.119 57.595 56.400 0.127 0.000 0.810 56 E CB -0.870 28.878 29.700 0.079 0.000 0.736 56 E HN 0.277 nan 8.360 nan 0.000 0.460 57 L N -0.705 120.639 121.223 0.201 0.000 2.130 57 L HA 0.050 4.390 4.340 -0.001 0.000 0.200 57 L C 2.274 179.265 176.870 0.203 0.000 1.075 57 L CA 0.864 55.858 54.840 0.256 0.000 0.768 57 L CB -0.308 41.917 42.059 0.276 0.000 0.933 57 L HN 0.170 nan 8.230 nan 0.000 0.451 58 A N 0.164 123.075 122.820 0.152 0.000 2.015 58 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 58 A C 2.055 179.690 177.584 0.084 0.000 1.163 58 A CA 1.531 53.634 52.037 0.110 0.000 0.646 58 A CB -0.593 18.461 19.000 0.090 0.000 0.806 58 A HN 0.584 nan 8.150 nan 0.000 0.448 59 I N -3.591 117.034 120.570 0.091 0.000 3.783 59 I HA 0.158 4.327 4.170 -0.001 0.000 0.310 59 I C -0.119 176.034 176.117 0.060 0.000 1.274 59 I CA -0.185 61.155 61.300 0.066 0.000 1.294 59 I CB -0.047 37.990 38.000 0.061 0.000 1.051 59 I HN 0.002 nan 8.210 nan 0.000 0.435 60 N N 2.272 121.026 118.700 0.089 0.000 2.493 60 N HA 0.275 5.015 4.740 -0.001 0.000 0.275 60 N C -1.722 173.751 175.510 -0.063 0.000 1.186 60 N CA -1.409 51.661 53.050 0.034 0.000 0.978 60 N CB 1.025 39.605 38.487 0.155 0.000 1.184 60 N HN -0.093 nan 8.380 nan 0.000 0.487 61 P HA -0.134 nan 4.420 nan 0.000 0.214 61 P C 0.581 177.801 177.300 -0.134 0.000 1.172 61 P CA 1.603 64.610 63.100 -0.155 0.000 0.925 61 P CB 0.236 31.805 31.700 -0.218 0.000 0.793 62 L N -2.069 119.046 121.223 -0.180 0.000 2.928 62 L HA 0.328 4.667 4.340 -0.001 0.000 0.246 62 L C 2.116 178.967 176.870 -0.032 0.000 1.239 62 L CA -0.078 54.685 54.840 -0.129 0.000 1.035 62 L CB -0.654 41.298 42.059 -0.178 0.000 1.360 62 L HN 0.010 nan 8.230 nan 0.000 0.529 63 G N 0.335 109.142 108.800 0.013 0.000 2.513 63 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 63 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 63 G C 1.114 176.080 174.900 0.110 0.000 1.160 63 G CA 1.021 46.190 45.100 0.115 0.000 0.767 63 G HN 0.332 nan 8.290 nan 0.000 0.571 64 D N 0.029 120.458 120.400 0.048 0.000 2.178 64 D HA -0.032 4.608 4.640 -0.001 0.000 0.202 64 D C 2.714 179.026 176.300 0.020 0.000 0.974 64 D CA 0.421 54.441 54.000 0.034 0.000 0.841 64 D CB -0.101 40.698 40.800 -0.001 0.000 0.953 64 D HN 0.101 nan 8.370 nan 0.000 0.478 65 R N 0.531 121.024 120.500 -0.012 0.000 2.075 65 R HA 0.035 4.374 4.340 -0.001 0.000 0.232 65 R C 2.555 178.854 176.300 -0.002 0.000 1.126 65 R CA 0.308 56.374 56.100 -0.057 0.000 0.963 65 R CB -0.845 29.372 30.300 -0.137 0.000 0.858 65 R HN 0.310 nan 8.270 nan 0.000 0.435 66 I N 0.589 121.222 120.570 0.104 0.000 2.226 66 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 66 I C 2.282 178.656 176.117 0.428 0.000 1.100 66 I CA 1.143 62.620 61.300 0.295 0.000 1.374 66 I CB -0.263 37.971 38.000 0.389 0.000 1.057 66 I HN 0.023 nan 8.210 nan 0.000 0.413 67 I N 0.770 121.536 120.570 0.325 0.000 2.179 67 I HA -0.333 3.837 4.170 -0.001 0.000 0.242 67 I C 2.363 178.651 176.117 0.285 0.000 1.088 67 I CA 1.685 63.136 61.300 0.251 0.000 1.357 67 I CB -0.522 37.546 38.000 0.113 0.000 1.051 67 I HN 0.308 nan 8.210 nan 0.000 0.409 68 N N 1.294 120.098 118.700 0.173 0.000 2.137 68 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 68 N C 1.761 177.386 175.510 0.193 0.000 1.017 68 N CA 1.699 54.838 53.050 0.150 0.000 0.859 68 N CB -0.122 38.372 38.487 0.012 0.000 1.002 68 N HN 0.354 nan 8.380 nan 0.000 0.428 69 A N -0.748 122.138 122.820 0.110 0.000 2.024 69 A HA -0.084 4.236 4.320 -0.001 0.000 0.220 69 A C 1.861 179.468 177.584 0.037 0.000 1.164 69 A CA 1.013 53.045 52.037 -0.008 0.000 0.643 69 A CB -1.034 17.877 19.000 -0.147 0.000 0.806 69 A HN 0.412 nan 8.150 nan 0.000 0.451 70 F N -1.467 118.502 119.950 0.032 0.000 2.365 70 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 70 F C 0.205 175.843 175.800 -0.270 0.000 1.090 70 F CA 0.632 58.545 58.000 -0.145 0.000 1.408 70 F CB -0.162 38.573 39.000 -0.442 0.000 1.060 70 F HN 0.093 nan 8.300 nan 0.000 0.534 71 F N -0.080 119.943 119.950 0.121 0.000 2.361 71 F HA 0.283 4.810 4.527 -0.001 0.000 0.364 71 F C 0.772 176.601 175.800 0.047 0.000 1.120 71 F CA -1.039 57.011 58.000 0.084 0.000 1.102 71 F CB 0.666 39.690 39.000 0.040 0.000 1.183 71 F HN -0.350 nan 8.300 nan 0.000 0.476 72 S N 2.313 118.120 115.700 0.177 0.000 2.589 72 S HA 0.015 4.485 4.470 -0.001 0.000 0.256 72 S C 0.093 174.767 174.600 0.123 0.000 1.383 72 S CA -0.757 57.515 58.200 0.119 0.000 0.983 72 S CB 0.232 63.487 63.200 0.091 0.000 0.908 72 S HN 0.656 nan 8.310 nan 0.000 0.572 73 E N 0.650 120.896 120.200 0.076 0.000 2.392 73 E HA 0.438 4.787 4.350 -0.001 0.000 0.264 73 E C 0.982 177.620 176.600 0.063 0.000 1.024 73 E CA 0.149 56.583 56.400 0.057 0.000 0.903 73 E CB -0.416 29.305 29.700 0.035 0.000 0.963 73 E HN 1.161 nan 8.360 nan 0.000 0.432 74 G N 1.418 110.249 108.800 0.051 0.000 2.179 74 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 74 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 74 G C -0.194 174.749 174.900 0.071 0.000 1.010 74 G CA 0.473 45.602 45.100 0.047 0.000 0.736 74 G HN 0.606 nan 8.290 nan 0.000 0.513 75 E N -0.047 120.218 120.200 0.110 0.000 2.210 75 E HA 0.568 4.918 4.350 -0.001 0.000 0.266 75 E C 0.394 177.131 176.600 0.229 0.000 0.883 75 E CA -0.383 56.126 56.400 0.182 0.000 0.761 75 E CB 1.115 30.953 29.700 0.231 0.000 1.156 75 E HN 0.276 nan 8.360 nan 0.000 0.412 76 D N 1.802 122.334 120.400 0.221 0.000 2.433 76 D HA 0.102 4.742 4.640 -0.001 0.000 0.211 76 D C -0.221 176.308 176.300 0.381 0.000 1.114 76 D CA -0.195 53.896 54.000 0.152 0.000 0.837 76 D CB 0.512 41.351 40.800 0.065 0.000 0.984 76 D HN 0.087 nan 8.370 nan 0.000 0.505 77 Q N 0.605 120.697 119.800 0.488 0.000 2.345 77 Q HA 0.506 4.846 4.340 -0.001 0.000 0.275 77 Q C -1.520 174.646 176.000 0.277 0.000 1.063 77 Q CA -0.947 55.107 55.803 0.418 0.000 0.819 77 Q CB 3.311 32.191 28.738 0.236 0.000 1.356 77 Q HN 0.073 nan 8.270 nan 0.000 0.418 78 V N 2.603 122.630 119.914 0.188 0.000 2.588 78 V HA 0.521 4.641 4.120 -0.001 0.000 0.304 78 V C -0.582 175.693 176.094 0.302 0.000 1.042 78 V CA -0.538 61.839 62.300 0.129 0.000 0.877 78 V CB 1.733 33.520 31.823 -0.060 0.000 0.996 78 V HN 0.917 nan 8.190 nan 0.000 0.425 79 N N 3.937 122.796 118.700 0.265 0.000 2.448 79 N HA 0.212 4.951 4.740 -0.001 0.000 0.274 79 N C 0.647 176.255 175.510 0.165 0.000 1.239 79 N CA -0.498 52.724 53.050 0.286 0.000 0.982 79 N CB 0.879 39.470 38.487 0.173 0.000 1.199 79 N HN 0.584 nan 8.380 nan 0.000 0.576 80 F N 0.651 120.385 119.950 -0.360 0.000 2.186 80 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 80 F C 2.353 178.074 175.800 -0.132 0.000 1.090 80 F CA 1.067 58.652 58.000 -0.692 0.000 1.307 80 F CB -0.093 38.437 39.000 -0.784 0.000 1.019 80 F HN 0.382 nan 8.300 nan 0.000 0.489 81 R N 0.397 120.795 120.500 -0.170 0.000 2.075 81 R HA -0.010 4.330 4.340 -0.001 0.000 0.232 81 R C 2.563 178.795 176.300 -0.113 0.000 1.126 81 R CA 1.101 57.083 56.100 -0.195 0.000 0.963 81 R CB -1.801 28.455 30.300 -0.073 0.000 0.858 81 R HN 0.447 nan 8.270 nan 0.000 0.435 82 G N 0.546 109.348 108.800 0.003 0.000 2.421 82 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.216 82 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.216 82 G C 1.396 176.374 174.900 0.129 0.000 1.171 82 G CA 0.510 45.648 45.100 0.064 0.000 0.775 82 G HN 0.285 nan 8.290 nan 0.000 0.543 83 F N 1.123 121.113 119.950 0.067 0.000 2.087 83 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 83 F C 2.624 178.442 175.800 0.031 0.000 1.100 83 F CA 1.897 60.032 58.000 0.224 0.000 1.226 83 F CB -0.008 39.134 39.000 0.238 0.000 0.983 83 F HN 0.024 nan 8.300 nan 0.000 0.479 84 M N -0.261 119.184 119.600 -0.259 0.000 2.200 84 M HA -0.096 4.383 4.480 -0.001 0.000 0.265 84 M C 2.298 178.478 176.300 -0.199 0.000 1.066 84 M CA 1.355 56.426 55.300 -0.380 0.000 1.127 84 M CB -1.174 31.093 32.600 -0.555 0.000 1.379 84 M HN 0.165 nan 8.290 nan 0.000 0.420 85 R N -0.471 119.934 120.500 -0.160 0.000 2.081 85 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 85 R C 2.185 178.405 176.300 -0.133 0.000 1.131 85 R CA 1.903 57.928 56.100 -0.125 0.000 0.960 85 R CB -0.430 29.832 30.300 -0.063 0.000 0.856 85 R HN 0.367 nan 8.270 nan 0.000 0.436 86 T N 1.529 115.967 114.554 -0.192 0.000 2.674 86 T HA -0.096 4.254 4.350 -0.001 0.000 0.265 86 T C 1.863 176.088 174.700 -0.792 0.000 1.039 86 T CA 1.024 62.877 62.100 -0.411 0.000 1.150 86 T CB -0.186 68.196 68.868 -0.810 0.000 0.864 86 T HN 0.140 nan 8.240 nan 0.000 0.427 87 L N 0.954 121.766 121.223 -0.685 0.000 2.127 87 L HA -0.120 4.220 4.340 -0.001 0.000 0.211 87 L C 3.048 179.683 176.870 -0.392 0.000 1.089 87 L CA 1.030 55.460 54.840 -0.684 0.000 0.757 87 L CB -0.777 41.105 42.059 -0.296 0.000 0.899 87 L HN 0.267 nan 8.230 nan 0.000 0.434 88 A N -0.752 121.942 122.820 -0.211 0.000 1.986 88 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 88 A C 2.008 179.342 177.584 -0.415 0.000 1.171 88 A CA 1.494 53.328 52.037 -0.339 0.000 0.640 88 A CB -0.834 17.974 19.000 -0.320 0.000 0.811 88 A HN 0.487 nan 8.150 nan 0.000 0.451 89 H N -1.824 116.978 119.070 -0.447 0.000 2.521 89 H HA -0.037 4.518 4.556 -0.001 0.000 0.286 89 H C 1.291 176.597 175.328 -0.037 0.000 1.034 89 H CA 1.287 57.158 56.048 -0.295 0.000 1.278 89 H CB -0.186 29.320 29.762 -0.427 0.000 1.386 89 H HN 0.750 nan 8.280 nan 0.000 0.567 90 F N 0.585 120.470 119.950 -0.107 0.000 2.746 90 F HA 0.149 4.676 4.527 -0.001 0.000 0.297 90 F C 1.062 176.903 175.800 0.068 0.000 1.113 90 F CA -0.463 57.511 58.000 -0.044 0.000 1.367 90 F CB 0.451 39.423 39.000 -0.046 0.000 1.111 90 F HN -0.176 nan 8.300 nan 0.000 0.590 91 R N 2.046 122.596 120.500 0.083 0.000 2.537 91 R HA 0.129 4.468 4.340 -0.001 0.000 0.280 91 R C -2.529 173.745 176.300 -0.045 0.000 1.058 91 R CA -1.683 54.384 56.100 -0.056 0.000 1.057 91 R CB -0.335 29.753 30.300 -0.354 0.000 0.973 91 R HN -0.178 nan 8.270 nan 0.000 0.438 92 P HA -0.044 nan 4.420 nan 0.000 0.268 92 P C 0.358 177.567 177.300 -0.152 0.000 1.205 92 P CA 0.209 63.102 63.100 -0.345 0.000 0.771 92 P CB 0.531 31.937 31.700 -0.490 0.000 0.858 93 I N 1.982 122.505 120.570 -0.078 0.000 2.546 93 I HA -0.194 3.976 4.170 -0.001 0.000 0.255 93 I C 1.925 178.007 176.117 -0.058 0.000 1.163 93 I CA 1.273 62.544 61.300 -0.048 0.000 1.457 93 I CB 0.027 38.027 38.000 -0.000 0.000 1.092 93 I HN 0.360 nan 8.210 nan 0.000 0.434 94 E N 0.904 121.064 120.200 -0.066 0.000 2.209 94 E HA -0.274 4.076 4.350 -0.001 0.000 0.196 94 E C 1.286 177.848 176.600 -0.064 0.000 0.993 94 E CA 1.460 57.826 56.400 -0.057 0.000 0.819 94 E CB 0.008 29.674 29.700 -0.056 0.000 0.745 94 E HN 0.457 nan 8.360 nan 0.000 0.477 95 D N 0.188 120.536 120.400 -0.086 0.000 2.378 95 D HA -0.037 4.603 4.640 -0.001 0.000 0.227 95 D C -0.329 175.923 176.300 -0.080 0.000 1.012 95 D CA 0.269 54.222 54.000 -0.079 0.000 0.905 95 D CB -0.277 40.466 40.800 -0.095 0.000 0.895 95 D HN 0.124 nan 8.370 nan 0.000 0.532 96 N N 1.285 119.937 118.700 -0.080 0.000 2.520 96 N HA 0.037 4.777 4.740 -0.001 0.000 0.273 96 N C 0.435 175.912 175.510 -0.055 0.000 1.155 96 N CA -0.048 52.955 53.050 -0.078 0.000 0.967 96 N CB 0.956 39.399 38.487 -0.074 0.000 1.092 96 N HN 0.148 nan 8.380 nan 0.000 0.457 102 V N 3.695 123.603 119.914 -0.010 0.000 2.527 102 V HA -0.155 3.965 4.120 -0.001 0.000 0.255 102 V C 0.717 176.806 176.094 -0.008 0.000 1.081 102 V CA 1.848 64.142 62.300 -0.009 0.000 1.092 102 V CB -0.165 31.654 31.823 -0.007 0.000 0.673 102 V HN 0.528 nan 8.190 nan 0.000 0.470 103 N N 0.579 119.273 118.700 -0.008 0.000 2.389 103 N HA 0.220 4.959 4.740 -0.001 0.000 0.260 103 N C 0.476 175.980 175.510 -0.010 0.000 1.191 103 N CA 0.619 53.664 53.050 -0.008 0.000 0.885 103 N CB 0.720 39.203 38.487 -0.007 0.000 1.162 103 N HN 0.533 nan 8.380 nan 0.000 0.512 104 G N 1.744 110.537 108.800 -0.012 0.000 2.667 104 G HA2 0.245 4.204 3.960 -0.001 0.000 0.250 104 G HA3 0.245 4.204 3.960 -0.001 0.000 0.250 104 G C -1.796 173.094 174.900 -0.017 0.000 1.212 104 G CA -0.434 44.657 45.100 -0.015 0.000 0.874 104 G HN 0.059 nan 8.290 nan 0.000 0.561 105 P HA 0.102 nan 4.420 nan 0.000 0.270 105 P C -0.066 177.218 177.300 -0.026 0.000 1.227 105 P CA -0.271 62.815 63.100 -0.023 0.000 0.788 105 P CB 0.582 32.265 31.700 -0.027 0.000 0.926 106 E N 1.829 122.014 120.200 -0.025 0.000 2.366 106 E HA 0.082 4.431 4.350 -0.001 0.000 0.266 106 E C -1.709 174.863 176.600 -0.047 0.000 1.015 106 E CA -1.510 54.875 56.400 -0.026 0.000 0.906 106 E CB -0.059 29.632 29.700 -0.016 0.000 0.979 106 E HN 0.265 nan 8.360 nan 0.000 0.443 107 P HA -0.017 nan 4.420 nan 0.000 0.272 107 P C 0.473 177.703 177.300 -0.117 0.000 1.223 107 P CA 0.060 63.106 63.100 -0.090 0.000 0.784 107 P CB 0.740 32.389 31.700 -0.085 0.000 0.923 108 L N 1.081 122.184 121.223 -0.200 0.000 2.376 108 L HA -0.101 4.238 4.340 -0.001 0.000 0.219 108 L C 1.506 178.194 176.870 -0.304 0.000 1.133 108 L CA 0.979 55.614 54.840 -0.342 0.000 0.816 108 L CB -0.678 41.059 42.059 -0.535 0.000 0.933 108 L HN 0.502 nan 8.230 nan 0.000 0.449 109 N N -0.759 117.833 118.700 -0.181 0.000 2.276 109 N HA -0.040 4.699 4.740 -0.001 0.000 0.212 109 N C 0.423 175.938 175.510 0.010 0.000 1.127 109 N CA -0.076 52.936 53.050 -0.063 0.000 0.834 109 N CB -0.308 38.131 38.487 -0.080 0.000 1.014 109 N HN 0.133 nan 8.380 nan 0.000 0.491 110 S N -0.211 115.495 115.700 0.009 0.000 2.569 110 S HA 0.037 4.507 4.470 -0.001 0.000 0.274 110 S C 1.292 175.953 174.600 0.101 0.000 1.353 110 S CA -0.585 57.642 58.200 0.044 0.000 1.023 110 S CB 1.550 64.773 63.200 0.039 0.000 0.876 110 S HN 0.398 nan 8.310 nan 0.000 0.540 111 R N 0.882 121.443 120.500 0.102 0.000 2.096 111 R HA -0.137 4.203 4.340 -0.001 0.000 0.240 111 R C 2.570 178.985 176.300 0.191 0.000 1.139 111 R CA 1.876 58.056 56.100 0.133 0.000 0.952 111 R CB -0.879 29.479 30.300 0.097 0.000 0.854 111 R HN 0.786 nan 8.270 nan 0.000 0.436 112 S N 0.262 116.071 115.700 0.182 0.000 2.356 112 S HA -0.119 4.351 4.470 -0.001 0.000 0.223 112 S C 1.674 176.471 174.600 0.330 0.000 1.032 112 S CA 1.416 59.776 58.200 0.267 0.000 1.005 112 S CB -0.266 63.055 63.200 0.201 0.000 0.867 112 S HN 0.438 nan 8.310 nan 0.000 0.449 113 N N 1.131 119.979 118.700 0.246 0.000 2.166 113 N HA -0.041 4.699 4.740 -0.001 0.000 0.186 113 N C 1.708 177.461 175.510 0.405 0.000 1.019 113 N CA 0.978 54.209 53.050 0.302 0.000 0.856 113 N CB -0.228 38.398 38.487 0.232 0.000 0.993 113 N HN 0.524 nan 8.380 nan 0.000 0.426 114 K N 0.779 121.384 120.400 0.343 0.000 2.057 114 K HA -0.005 4.315 4.320 -0.001 0.000 0.206 114 K C 2.167 179.024 176.600 0.428 0.000 1.050 114 K CA 0.643 57.144 56.287 0.356 0.000 0.935 114 K CB -0.192 32.465 32.500 0.262 0.000 0.715 114 K HN 0.163 nan 8.250 nan 0.000 0.439 115 L N -0.033 121.463 121.223 0.454 0.000 2.083 115 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 115 L C 2.558 179.827 176.870 0.665 0.000 1.083 115 L CA 1.224 56.440 54.840 0.627 0.000 0.752 115 L CB -0.530 41.911 42.059 0.637 0.000 0.899 115 L HN 0.249 nan 8.230 nan 0.000 0.433 116 H N -0.459 118.830 119.070 0.365 0.000 2.357 116 H HA -0.219 4.337 4.556 -0.001 0.000 0.301 116 H C 1.983 177.338 175.328 0.045 0.000 1.082 116 H CA 1.634 57.632 56.048 -0.083 0.000 1.342 116 H CB -0.117 29.424 29.762 -0.368 0.000 1.389 116 H HN 0.205 nan 8.280 nan 0.000 0.511 117 F N 0.663 120.640 119.950 0.045 0.000 2.095 117 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 117 F C 2.520 178.318 175.800 -0.003 0.000 1.104 117 F CA 1.702 59.676 58.000 -0.043 0.000 1.232 117 F CB -0.756 38.259 39.000 0.025 0.000 0.987 117 F HN 0.275 nan 8.300 nan 0.000 0.475 118 A N -0.279 122.720 122.820 0.299 0.000 1.902 118 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 118 A C 2.148 179.801 177.584 0.115 0.000 1.181 118 A CA 1.547 53.751 52.037 0.277 0.000 0.623 118 A CB -1.622 17.692 19.000 0.523 0.000 0.818 118 A HN 0.525 nan 8.150 nan 0.000 0.443 119 F N 0.755 120.549 119.950 -0.261 0.000 2.126 119 F HA -0.224 4.302 4.527 -0.000 0.000 0.299 119 F C 2.342 177.912 175.800 -0.383 0.000 1.096 119 F CA 2.105 59.735 58.000 -0.616 0.000 1.255 119 F CB -0.158 38.419 39.000 -0.705 0.000 0.997 119 F HN 0.126 nan 8.300 nan 0.000 0.479 120 R N 0.100 120.382 120.500 -0.364 0.000 2.152 120 R HA -0.094 4.246 4.340 -0.001 0.000 0.232 120 R C 2.169 178.212 176.300 -0.428 0.000 1.117 120 R CA 1.334 57.174 56.100 -0.434 0.000 0.981 120 R CB -0.430 29.571 30.300 -0.499 0.000 0.870 120 R HN 0.380 nan 8.270 nan 0.000 0.451 121 L N -0.933 120.018 121.223 -0.453 0.000 2.201 121 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 121 L C 1.587 178.181 176.870 -0.460 0.000 1.105 121 L CA 1.195 55.767 54.840 -0.446 0.000 0.775 121 L CB -0.308 41.478 42.059 -0.454 0.000 0.913 121 L HN 0.206 nan 8.230 nan 0.000 0.440 122 Y N -0.760 119.329 120.300 -0.352 0.000 2.269 122 Y HA -0.085 4.465 4.550 -0.000 0.000 0.294 122 Y C 1.376 177.056 175.900 -0.366 0.000 1.120 122 Y CA 0.356 58.255 58.100 -0.334 0.000 1.159 122 Y CB -0.076 38.149 38.460 -0.391 0.000 1.024 122 Y HN 0.025 nan 8.280 nan 0.000 0.532 123 D N 0.798 120.989 120.400 -0.348 0.000 2.545 123 D HA 0.042 4.682 4.640 -0.001 0.000 0.227 123 D C 1.021 177.201 176.300 -0.202 0.000 1.150 123 D CA 0.279 54.086 54.000 -0.322 0.000 1.046 123 D CB -0.213 40.328 40.800 -0.432 0.000 1.098 123 D HN 0.214 nan 8.370 nan 0.000 0.502 124 L N 1.429 122.561 121.223 -0.151 0.000 2.012 124 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 124 L C 1.852 178.667 176.870 -0.091 0.000 1.073 124 L CA 1.509 56.279 54.840 -0.117 0.000 0.748 124 L CB -0.204 41.800 42.059 -0.091 0.000 0.891 124 L HN 0.358 nan 8.230 nan 0.000 0.431 125 D N -0.005 120.350 120.400 -0.075 0.000 2.328 125 D HA -0.109 4.530 4.640 -0.001 0.000 0.226 125 D C 0.936 177.211 176.300 -0.042 0.000 1.066 125 D CA 0.412 54.382 54.000 -0.050 0.000 0.861 125 D CB -0.350 40.428 40.800 -0.037 0.000 0.912 125 D HN 0.474 nan 8.370 nan 0.000 0.521 126 K N -0.364 120.002 120.400 -0.058 0.000 3.209 126 K HA -0.267 4.053 4.320 -0.001 0.000 0.289 126 K C -0.187 176.414 176.600 0.001 0.000 1.191 126 K CA 1.607 57.873 56.287 -0.036 0.000 0.851 126 K CB -2.588 29.895 32.500 -0.029 0.000 1.242 126 K HN 0.295 nan 8.250 nan 0.000 0.480 127 D N 0.805 121.207 120.400 0.003 0.000 2.324 127 D HA -0.000 4.639 4.640 -0.001 0.000 0.235 127 D C -0.301 176.043 176.300 0.073 0.000 1.095 127 D CA 0.663 54.681 54.000 0.029 0.000 0.871 127 D CB -0.188 40.623 40.800 0.018 0.000 0.906 127 D HN 0.428 nan 8.370 nan 0.000 0.522 128 D N -0.728 119.743 120.400 0.118 0.000 3.090 128 D HA -0.152 4.488 4.640 -0.001 0.000 0.215 128 D C -0.374 176.134 176.300 0.347 0.000 1.140 128 D CA 0.771 54.925 54.000 0.257 0.000 0.937 128 D CB -1.353 39.548 40.800 0.167 0.000 1.108 128 D HN 0.430 nan 8.370 nan 0.000 0.420 129 K N -0.005 120.518 120.400 0.206 0.000 2.477 129 K HA 0.513 4.833 4.320 -0.001 0.000 0.255 129 K C -0.157 176.428 176.600 -0.024 0.000 0.952 129 K CA -0.947 55.454 56.287 0.191 0.000 0.826 129 K CB 2.268 34.836 32.500 0.113 0.000 1.331 129 K HN -0.143 nan 8.250 nan 0.000 0.437 130 I N 2.180 122.710 120.570 -0.067 0.000 2.325 130 I HA 0.099 4.269 4.170 -0.001 0.000 0.291 130 I C 1.131 177.221 176.117 -0.045 0.000 1.019 130 I CA -0.245 60.963 61.300 -0.153 0.000 1.302 130 I CB 0.450 38.323 38.000 -0.213 0.000 1.401 130 I HN 0.612 nan 8.210 nan 0.000 0.485 131 S N 6.495 122.170 115.700 -0.040 0.000 2.669 131 S HA 0.419 4.889 4.470 -0.001 0.000 0.270 131 S C 1.256 175.850 174.600 -0.010 0.000 1.225 131 S CA -0.559 57.632 58.200 -0.015 0.000 0.991 131 S CB 1.722 64.913 63.200 -0.014 0.000 0.987 131 S HN 0.669 nan 8.310 nan 0.000 0.552 132 R N 0.357 120.855 120.500 -0.003 0.000 2.083 132 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 132 R C 1.698 178.000 176.300 0.003 0.000 1.137 132 R CA 2.210 58.310 56.100 0.001 0.000 0.951 132 R CB -0.800 29.501 30.300 0.002 0.000 0.851 132 R HN 0.861 nan 8.270 nan 0.000 0.434 133 D N -0.160 120.239 120.400 -0.002 0.000 2.117 133 D HA -0.141 4.499 4.640 -0.001 0.000 0.198 133 D C 1.501 177.800 176.300 -0.001 0.000 0.982 133 D CA 1.418 55.417 54.000 -0.003 0.000 0.828 133 D CB 0.078 40.873 40.800 -0.009 0.000 0.967 133 D HN 0.386 nan 8.370 nan 0.000 0.464 134 E N -0.505 119.692 120.200 -0.005 0.000 2.058 134 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 134 E C 2.022 178.657 176.600 0.058 0.000 0.997 134 E CA 0.708 57.108 56.400 -0.000 0.000 0.801 134 E CB -0.174 29.510 29.700 -0.026 0.000 0.746 134 E HN 0.224 nan 8.360 nan 0.000 0.450 135 L N 0.896 122.160 121.223 0.068 0.000 2.012 135 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 135 L C 2.193 179.123 176.870 0.101 0.000 1.073 135 L CA 1.424 56.337 54.840 0.122 0.000 0.748 135 L CB -0.585 41.495 42.059 0.035 0.000 0.891 135 L HN 0.130 nan 8.230 nan 0.000 0.431 136 L N -0.554 120.697 121.223 0.047 0.000 2.046 136 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 136 L C 2.607 179.487 176.870 0.017 0.000 1.077 136 L CA 1.765 56.622 54.840 0.028 0.000 0.747 136 L CB -0.704 41.363 42.059 0.013 0.000 0.896 136 L HN 0.439 nan 8.230 nan 0.000 0.432 137 Q N -1.534 118.270 119.800 0.007 0.000 2.096 137 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 137 Q C 2.173 178.156 176.000 -0.029 0.000 0.982 137 Q CA 1.885 57.678 55.803 -0.016 0.000 0.850 137 Q CB -0.285 28.434 28.738 -0.031 0.000 0.901 137 Q HN 0.424 nan 8.270 nan 0.000 0.422 138 V N 0.577 120.479 119.914 -0.021 0.000 2.453 138 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 138 V C 2.091 178.174 176.094 -0.019 0.000 1.048 138 V CA 1.013 63.271 62.300 -0.070 0.000 1.049 138 V CB -0.333 31.387 31.823 -0.172 0.000 0.672 138 V HN 0.265 nan 8.190 nan 0.000 0.457 139 L N -0.043 121.203 121.223 0.038 0.000 2.017 139 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 139 L C 2.521 179.393 176.870 0.004 0.000 1.073 139 L CA 1.880 56.742 54.840 0.036 0.000 0.745 139 L CB -1.187 40.899 42.059 0.045 0.000 0.894 139 L HN 0.268 nan 8.230 nan 0.000 0.432 140 R N -0.931 119.567 120.500 -0.004 0.000 2.103 140 R HA -0.204 4.136 4.340 -0.001 0.000 0.242 140 R C 2.226 178.511 176.300 -0.025 0.000 1.142 140 R CA 1.783 57.875 56.100 -0.013 0.000 0.960 140 R CB -0.190 30.101 30.300 -0.015 0.000 0.858 140 R HN 0.289 nan 8.270 nan 0.000 0.439 141 M N -0.749 118.827 119.600 -0.039 0.000 2.460 141 M HA -0.111 4.369 4.480 -0.001 0.000 0.263 141 M C 1.753 178.014 176.300 -0.064 0.000 1.071 141 M CA 1.347 56.614 55.300 -0.056 0.000 1.096 141 M CB 0.169 32.722 32.600 -0.078 0.000 1.408 141 M HN 0.269 nan 8.290 nan 0.000 0.463 142 M N -1.673 117.894 119.600 -0.054 0.000 2.491 142 M HA 0.131 4.611 4.480 -0.001 0.000 0.259 142 M C 0.543 176.822 176.300 -0.035 0.000 1.163 142 M CA -0.000 55.265 55.300 -0.058 0.000 1.109 142 M CB 0.845 33.415 32.600 -0.050 0.000 1.353 142 M HN -0.081 nan 8.290 nan 0.000 0.500 143 V N 0.935 120.836 119.914 -0.021 0.000 2.785 143 V HA 0.515 4.635 4.120 -0.001 0.000 0.300 143 V C 0.672 176.759 176.094 -0.012 0.000 1.062 143 V CA -0.332 61.961 62.300 -0.011 0.000 1.029 143 V CB 1.479 33.300 31.823 -0.004 0.000 1.024 143 V HN 0.358 nan 8.190 nan 0.000 0.477 144 G N 1.796 110.592 108.800 -0.007 0.000 2.563 144 G HA2 0.340 4.300 3.960 -0.001 0.000 0.283 144 G HA3 0.340 4.300 3.960 -0.001 0.000 0.283 144 G C 1.138 176.036 174.900 -0.004 0.000 1.309 144 G CA 0.176 45.272 45.100 -0.005 0.000 1.022 144 G HN 1.176 nan 8.290 nan 0.000 0.501 145 V N -1.108 118.804 119.914 -0.002 0.000 2.594 145 V HA -0.135 3.985 4.120 -0.001 0.000 0.253 145 V C 1.817 177.911 176.094 -0.001 0.000 1.069 145 V CA 1.988 64.287 62.300 -0.002 0.000 1.082 145 V CB -0.806 31.016 31.823 -0.001 0.000 0.680 145 V HN 0.681 nan 8.190 nan 0.000 0.469 146 N N 0.233 118.933 118.700 -0.001 0.000 2.270 146 N HA 0.188 4.927 4.740 -0.001 0.000 0.198 146 N C -0.009 175.501 175.510 0.000 0.000 1.117 146 N CA -0.165 52.886 53.050 0.000 0.000 0.845 146 N CB -0.503 37.984 38.487 0.001 0.000 0.980 146 N HN 0.560 nan 8.380 nan 0.000 0.486 147 I N 1.615 122.185 120.570 -0.000 0.000 2.297 147 I HA 0.153 4.322 4.170 -0.001 0.000 0.291 147 I C 0.535 176.651 176.117 -0.000 0.000 1.033 147 I CA -0.585 60.715 61.300 0.000 0.000 1.253 147 I CB 0.990 38.991 38.000 0.001 0.000 1.396 147 I HN 0.092 nan 8.210 nan 0.000 0.476 148 S N 3.319 119.019 115.700 -0.000 0.000 2.584 148 S HA 0.123 4.593 4.470 -0.001 0.000 0.270 148 S C 0.850 175.450 174.600 -0.000 0.000 1.346 148 S CA -0.594 57.606 58.200 -0.001 0.000 1.018 148 S CB 0.826 64.025 63.200 -0.000 0.000 0.899 148 S HN 0.600 nan 8.310 nan 0.000 0.542 149 D N 1.333 121.733 120.400 -0.001 0.000 2.263 149 D HA -0.089 4.551 4.640 -0.001 0.000 0.208 149 D C 1.473 177.773 176.300 0.000 0.000 0.971 149 D CA 1.304 55.303 54.000 -0.001 0.000 0.867 149 D CB -0.045 40.754 40.800 -0.002 0.000 0.929 149 D HN 0.701 nan 8.370 nan 0.000 0.492 150 E N 0.597 120.797 120.200 -0.000 0.000 2.076 150 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 150 E C 1.991 178.591 176.600 0.001 0.000 0.979 150 E CA 0.508 56.908 56.400 0.000 0.000 0.807 150 E CB -0.245 29.455 29.700 -0.000 0.000 0.761 150 E HN 0.278 nan 8.360 nan 0.000 0.454 151 Q N 0.504 120.305 119.800 0.001 0.000 2.119 151 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 151 Q C 1.983 177.985 176.000 0.003 0.000 0.972 151 Q CA 0.936 56.740 55.803 0.001 0.000 0.847 151 Q CB -0.056 28.682 28.738 0.001 0.000 0.903 151 Q HN 0.283 nan 8.270 nan 0.000 0.433 152 L N -0.117 121.108 121.223 0.003 0.000 2.042 152 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 152 L C 2.440 179.314 176.870 0.006 0.000 1.076 152 L CA 1.191 56.035 54.840 0.006 0.000 0.749 152 L CB -0.932 41.130 42.059 0.005 0.000 0.893 152 L HN 0.462 nan 8.230 nan 0.000 0.432 153 G N -0.038 108.765 108.800 0.004 0.000 2.446 153 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.217 153 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.217 153 G C 1.780 176.681 174.900 0.003 0.000 1.168 153 G CA 1.153 46.255 45.100 0.003 0.000 0.771 153 G HN 0.525 nan 8.290 nan 0.000 0.551 154 S N 0.447 116.148 115.700 0.002 0.000 2.402 154 S HA 0.016 4.486 4.470 -0.001 0.000 0.229 154 S C 2.320 176.921 174.600 0.001 0.000 1.021 154 S CA 1.017 59.218 58.200 0.001 0.000 0.974 154 S CB -0.302 62.898 63.200 0.000 0.000 0.800 154 S HN 0.361 nan 8.310 nan 0.000 0.484 155 I N 2.330 122.902 120.570 0.003 0.000 2.202 155 I HA -0.110 4.059 4.170 -0.001 0.000 0.242 155 I C 3.114 179.233 176.117 0.003 0.000 1.091 155 I CA 1.056 62.358 61.300 0.003 0.000 1.368 155 I CB -0.754 37.251 38.000 0.008 0.000 1.058 155 I HN 0.402 nan 8.210 nan 0.000 0.410 156 A N 0.887 123.711 122.820 0.007 0.000 1.873 156 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 156 A C 1.969 179.553 177.584 0.000 0.000 1.193 156 A CA 2.374 54.414 52.037 0.006 0.000 0.629 156 A CB -0.785 18.220 19.000 0.009 0.000 0.826 156 A HN 0.378 nan 8.150 nan 0.000 0.447 157 D N -0.909 119.491 120.400 0.001 0.000 2.104 157 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 157 D C 2.076 178.374 176.300 -0.003 0.000 0.994 157 D CA 1.694 55.694 54.000 -0.001 0.000 0.830 157 D CB -0.407 40.393 40.800 -0.000 0.000 0.959 157 D HN 0.614 nan 8.370 nan 0.000 0.452 158 R N 0.344 120.841 120.500 -0.004 0.000 2.115 158 R HA -0.075 4.264 4.340 -0.001 0.000 0.230 158 R C 1.845 178.138 176.300 -0.012 0.000 1.111 158 R CA 1.457 57.552 56.100 -0.007 0.000 0.976 158 R CB -0.111 30.184 30.300 -0.007 0.000 0.870 158 R HN 0.049 nan 8.270 nan 0.000 0.445 159 T N 1.405 115.951 114.554 -0.013 0.000 2.851 159 T HA 0.014 4.363 4.350 -0.001 0.000 0.262 159 T C 1.807 176.495 174.700 -0.019 0.000 1.043 159 T CA 1.003 63.089 62.100 -0.023 0.000 1.140 159 T CB 0.011 68.863 68.868 -0.026 0.000 0.872 159 T HN 0.113 nan 8.240 nan 0.000 0.446 160 I N 2.181 122.745 120.570 -0.010 0.000 2.142 160 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 160 I C 2.875 178.993 176.117 0.001 0.000 1.078 160 I CA 1.670 62.970 61.300 0.000 0.000 1.343 160 I CB -1.172 36.830 38.000 0.004 0.000 1.046 160 I HN 0.474 nan 8.210 nan 0.000 0.405 161 Q N 1.366 121.164 119.800 -0.002 0.000 2.170 161 Q HA -0.214 4.126 4.340 -0.001 0.000 0.203 161 Q C 1.739 177.735 176.000 -0.007 0.000 0.976 161 Q CA 1.615 57.417 55.803 -0.003 0.000 0.858 161 Q CB -0.315 28.421 28.738 -0.003 0.000 0.907 161 Q HN 0.519 nan 8.270 nan 0.000 0.433 162 E N 0.318 120.510 120.200 -0.013 0.000 2.204 162 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 162 E C 1.657 178.244 176.600 -0.022 0.000 0.989 162 E CA 1.006 57.394 56.400 -0.020 0.000 0.824 162 E CB 0.050 29.734 29.700 -0.028 0.000 0.756 162 E HN 0.581 nan 8.360 nan 0.000 0.477 163 A N 0.837 123.648 122.820 -0.015 0.000 2.140 163 A HA -0.023 4.297 4.320 -0.001 0.000 0.209 163 A C 0.865 178.454 177.584 0.008 0.000 1.181 163 A CA -0.065 51.966 52.037 -0.009 0.000 0.824 163 A CB 0.371 19.371 19.000 0.000 0.000 0.879 163 A HN 0.028 nan 8.150 nan 0.000 0.480 164 D N 0.428 120.835 120.400 0.012 0.000 2.498 164 D HA 0.116 4.755 4.640 -0.001 0.000 0.229 164 D C 1.003 177.310 176.300 0.011 0.000 1.188 164 D CA 0.060 54.071 54.000 0.019 0.000 1.028 164 D CB 0.182 40.994 40.800 0.019 0.000 1.087 164 D HN 0.456 nan 8.370 nan 0.000 0.510 165 Q N 1.787 121.592 119.800 0.009 0.000 2.046 165 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 165 Q C 1.037 177.041 176.000 0.006 0.000 0.975 165 Q CA 1.412 57.217 55.803 0.003 0.000 0.836 165 Q CB 0.219 28.956 28.738 -0.002 0.000 0.896 165 Q HN 0.565 nan 8.270 nan 0.000 0.428 166 D N -1.458 118.949 120.400 0.012 0.000 2.371 166 D HA -0.016 4.624 4.640 -0.001 0.000 0.221 166 D C 0.915 177.222 176.300 0.013 0.000 0.986 166 D CA 1.017 55.024 54.000 0.012 0.000 0.899 166 D CB -0.298 40.511 40.800 0.016 0.000 0.902 166 D HN 0.436 nan 8.370 nan 0.000 0.530 167 G N 1.750 110.558 108.800 0.013 0.000 2.176 167 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.252 167 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.252 167 G C 0.337 175.245 174.900 0.014 0.000 1.024 167 G CA 0.494 45.601 45.100 0.012 0.000 0.755 167 G HN 0.569 nan 8.290 nan 0.000 0.507 168 D N -0.857 119.555 120.400 0.019 0.000 2.319 168 D HA 0.318 4.958 4.640 -0.001 0.000 0.230 168 D C 1.174 177.486 176.300 0.020 0.000 1.094 168 D CA 0.457 54.469 54.000 0.020 0.000 0.856 168 D CB -0.188 40.628 40.800 0.025 0.000 0.915 168 D HN 0.520 nan 8.370 nan 0.000 0.517 169 S N -1.826 113.885 115.700 0.018 0.000 3.476 169 S HA -0.086 4.384 4.470 -0.001 0.000 0.309 169 S C 0.165 174.777 174.600 0.020 0.000 1.222 169 S CA 0.637 58.846 58.200 0.016 0.000 0.922 169 S CB -1.595 61.611 63.200 0.011 0.000 1.023 169 S HN 0.988 nan 8.310 nan 0.000 0.591 170 A N 0.037 122.875 122.820 0.030 0.000 2.556 170 A HA 0.840 5.159 4.320 -0.001 0.000 0.294 170 A C -0.762 176.862 177.584 0.066 0.000 1.091 170 A CA -0.734 51.327 52.037 0.041 0.000 0.704 170 A CB 1.233 20.259 19.000 0.043 0.000 1.300 170 A HN 0.350 nan 8.150 nan 0.000 0.406 171 I N 2.194 122.820 120.570 0.094 0.000 2.355 171 I HA 0.347 4.517 4.170 -0.001 0.000 0.288 171 I C 0.787 177.080 176.117 0.293 0.000 0.999 171 I CA -0.392 61.008 61.300 0.167 0.000 1.163 171 I CB 1.795 39.909 38.000 0.189 0.000 1.316 171 I HN 0.726 nan 8.210 nan 0.000 0.454 172 S N 5.089 120.936 115.700 0.245 0.000 2.645 172 S HA 0.261 4.731 4.470 -0.001 0.000 0.266 172 S C 0.825 175.517 174.600 0.154 0.000 1.258 172 S CA -0.433 57.911 58.200 0.241 0.000 0.990 172 S CB 1.082 64.351 63.200 0.115 0.000 0.967 172 S HN 0.584 nan 8.310 nan 0.000 0.556 173 F N 1.800 121.516 119.950 -0.390 0.000 2.134 173 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 173 F C 2.429 178.135 175.800 -0.157 0.000 1.097 173 F CA 2.186 59.750 58.000 -0.727 0.000 1.264 173 F CB -1.376 37.092 39.000 -0.886 0.000 1.001 173 F HN 0.703 nan 8.300 nan 0.000 0.479 174 T N 0.227 114.636 114.554 -0.241 0.000 2.684 174 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 174 T C 1.770 176.378 174.700 -0.153 0.000 1.036 174 T CA 1.938 63.901 62.100 -0.228 0.000 1.148 174 T CB -0.410 68.407 68.868 -0.085 0.000 0.863 174 T HN 0.404 nan 8.240 nan 0.000 0.436 175 E N 0.090 120.264 120.200 -0.043 0.000 2.077 175 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 175 E C 1.885 178.496 176.600 0.019 0.000 0.989 175 E CA 0.867 57.269 56.400 0.003 0.000 0.800 175 E CB -0.298 29.437 29.700 0.059 0.000 0.746 175 E HN 0.435 nan 8.360 nan 0.000 0.452 176 F N 1.217 121.113 119.950 -0.089 0.000 2.091 176 F HA -0.272 4.255 4.527 -0.001 0.000 0.299 176 F C 2.167 177.874 175.800 -0.155 0.000 1.103 176 F CA 1.309 59.278 58.000 -0.052 0.000 1.228 176 F CB -0.231 38.845 39.000 0.127 0.000 0.984 176 F HN -0.185 nan 8.300 nan 0.000 0.477 177 V N 0.245 120.041 119.914 -0.196 0.000 2.358 177 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 177 V C 2.325 178.303 176.094 -0.193 0.000 1.047 177 V CA 2.171 64.308 62.300 -0.271 0.000 1.035 177 V CB -0.748 30.794 31.823 -0.469 0.000 0.658 177 V HN 0.269 nan 8.190 nan 0.000 0.452 178 K N 0.507 120.810 120.400 -0.163 0.000 2.026 178 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 178 K C 1.991 178.526 176.600 -0.109 0.000 1.048 178 K CA 1.866 58.084 56.287 -0.114 0.000 0.929 178 K CB -0.881 31.567 32.500 -0.087 0.000 0.713 178 K HN 0.202 nan 8.250 nan 0.000 0.439 179 V N 0.755 120.593 119.914 -0.127 0.000 2.720 179 V HA -0.092 4.027 4.120 -0.001 0.000 0.256 179 V C 1.577 177.586 176.094 -0.142 0.000 1.082 179 V CA 1.475 63.700 62.300 -0.126 0.000 1.101 179 V CB -0.247 31.495 31.823 -0.134 0.000 0.693 179 V HN 0.355 nan 8.190 nan 0.000 0.479 180 L N -0.901 120.218 121.223 -0.173 0.000 2.607 180 L HA 0.129 4.468 4.340 -0.001 0.000 0.228 180 L C 2.112 178.928 176.870 -0.090 0.000 1.123 180 L CA 0.201 54.951 54.840 -0.150 0.000 0.890 180 L CB -0.349 41.590 42.059 -0.201 0.000 1.103 180 L HN 0.329 nan 8.230 nan 0.000 0.468 181 E N 1.174 121.326 120.200 -0.081 0.000 2.086 181 E HA -0.265 4.084 4.350 -0.001 0.000 0.200 181 E C 1.497 178.074 176.600 -0.037 0.000 1.012 181 E CA 1.499 57.866 56.400 -0.055 0.000 0.812 181 E CB 0.086 29.756 29.700 -0.051 0.000 0.743 181 E HN 0.445 nan 8.360 nan 0.000 0.453 182 K N 0.237 120.615 120.400 -0.037 0.000 2.444 182 K HA 0.089 4.408 4.320 -0.001 0.000 0.193 182 K C -0.026 176.562 176.600 -0.020 0.000 1.024 182 K CA -0.091 56.181 56.287 -0.025 0.000 1.077 182 K CB 0.783 33.268 32.500 -0.024 0.000 0.833 182 K HN -0.067 nan 8.250 nan 0.000 0.517 183 V N 2.161 122.059 119.914 -0.027 0.000 2.546 183 V HA 0.009 4.129 4.120 -0.001 0.000 0.284 183 V C -0.075 176.019 176.094 0.000 0.000 1.050 183 V CA -0.650 61.639 62.300 -0.019 0.000 0.981 183 V CB 1.278 33.080 31.823 -0.036 0.000 0.990 183 V HN 0.093 nan 8.190 nan 0.000 0.474 184 D N 3.328 123.735 120.400 0.011 0.000 2.422 184 D HA 0.154 4.794 4.640 -0.001 0.000 0.227 184 D C 0.919 177.243 176.300 0.040 0.000 1.190 184 D CA -0.015 54.001 54.000 0.027 0.000 0.905 184 D CB 1.354 42.171 40.800 0.028 0.000 1.034 184 D HN 0.369 nan 8.370 nan 0.000 0.507 185 V N 2.364 122.310 119.914 0.052 0.000 2.358 185 V HA -0.108 4.012 4.120 -0.001 0.000 0.246 185 V C 1.733 177.879 176.094 0.086 0.000 1.047 185 V CA 1.070 63.412 62.300 0.070 0.000 1.035 185 V CB -0.373 31.507 31.823 0.094 0.000 0.658 185 V HN 0.332 nan 8.190 nan 0.000 0.452 186 E N 0.463 120.728 120.200 0.108 0.000 2.253 186 E HA -0.223 4.127 4.350 -0.001 0.000 0.202 186 E C 2.057 178.757 176.600 0.167 0.000 1.014 186 E CA 1.631 58.131 56.400 0.167 0.000 0.823 186 E CB -0.233 29.553 29.700 0.144 0.000 0.736 186 E HN 0.734 nan 8.360 nan 0.000 0.478 187 Q N 0.009 119.869 119.800 0.101 0.000 2.179 187 Q HA 0.070 4.410 4.340 -0.001 0.000 0.213 187 Q C -0.120 175.914 176.000 0.057 0.000 0.833 187 Q CA -0.007 55.847 55.803 0.085 0.000 0.990 187 Q CB 0.809 29.587 28.738 0.067 0.000 1.132 187 Q HN 0.010 nan 8.270 nan 0.000 0.493 188 K N 0.677 121.104 120.400 0.045 0.000 2.185 188 K HA 0.242 4.562 4.320 -0.001 0.000 0.271 188 K C 1.253 177.868 176.600 0.025 0.000 1.013 188 K CA -0.224 56.084 56.287 0.036 0.000 0.943 188 K CB 0.873 33.399 32.500 0.042 0.000 0.998 188 K HN -0.027 nan 8.250 nan 0.000 0.468 189 M N 0.760 120.379 119.600 0.033 0.000 2.349 189 M HA -0.093 4.386 4.480 -0.001 0.000 0.266 189 M C 1.695 178.025 176.300 0.050 0.000 1.076 189 M CA 1.200 56.525 55.300 0.041 0.000 1.126 189 M CB -1.028 31.597 32.600 0.041 0.000 1.392 189 M HN 0.517 nan 8.290 nan 0.000 0.440 190 S N 0.907 116.629 115.700 0.038 0.000 2.383 190 S HA -0.043 4.427 4.470 -0.001 0.000 0.227 190 S C 1.937 176.566 174.600 0.047 0.000 1.026 190 S CA 0.780 59.006 58.200 0.044 0.000 0.981 190 S CB -0.422 62.807 63.200 0.050 0.000 0.818 190 S HN 0.276 nan 8.310 nan 0.000 0.472 191 I N 2.399 122.961 120.570 -0.013 0.000 2.252 191 I HA -0.058 4.112 4.170 -0.001 0.000 0.245 191 I C 2.660 178.512 176.117 -0.441 0.000 1.102 191 I CA 1.131 62.340 61.300 -0.151 0.000 1.385 191 I CB -1.244 36.696 38.000 -0.099 0.000 1.064 191 I HN 0.271 nan 8.210 nan 0.000 0.414 192 R N 0.384 120.710 120.500 -0.291 0.000 2.081 192 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 192 R C 2.283 178.534 176.300 -0.081 0.000 1.131 192 R CA 1.192 57.155 56.100 -0.229 0.000 0.960 192 R CB -1.393 28.920 30.300 0.022 0.000 0.856 192 R HN 0.301 nan 8.270 nan 0.000 0.436 193 F N 2.026 121.898 119.950 -0.130 0.000 2.087 193 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 193 F C 2.104 177.831 175.800 -0.123 0.000 1.100 193 F CA 1.569 59.517 58.000 -0.086 0.000 1.226 193 F CB -0.319 38.636 39.000 -0.075 0.000 0.983 193 F HN -0.100 nan 8.300 nan 0.000 0.479 194 L N -0.829 120.265 121.223 -0.215 0.000 2.093 194 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 194 L C 2.458 179.218 176.870 -0.183 0.000 1.085 194 L CA 1.513 56.077 54.840 -0.460 0.000 0.755 194 L CB -1.115 40.560 42.059 -0.641 0.000 0.904 194 L HN 0.248 nan 8.230 nan 0.000 0.435 195 H N 0.251 119.278 119.070 -0.071 0.000 2.319 195 H HA -0.196 4.360 4.556 -0.001 0.000 0.297 195 H C 2.191 177.511 175.328 -0.014 0.000 1.097 195 H CA 1.415 57.467 56.048 0.006 0.000 1.285 195 H CB 0.061 29.837 29.762 0.023 0.000 1.368 195 H HN 0.263 nan 8.280 nan 0.000 0.495 196 K N 0.271 120.699 120.400 0.046 0.000 2.155 196 K HA -0.097 4.223 4.320 -0.001 0.000 0.203 196 K C 2.089 178.633 176.600 -0.093 0.000 1.052 196 K CA 0.678 56.953 56.287 -0.020 0.000 0.948 196 K CB -0.012 32.452 32.500 -0.060 0.000 0.728 196 K HN 0.098 nan 8.250 nan 0.000 0.448 197 L N 1.136 122.211 121.223 -0.247 0.000 2.056 197 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 197 L C 2.197 179.093 176.870 0.043 0.000 1.078 197 L CA 1.679 56.397 54.840 -0.202 0.000 0.749 197 L CB -0.593 41.236 42.059 -0.383 0.000 0.901 197 L HN 0.089 nan 8.230 nan 0.000 0.433 198 A N -0.309 122.598 122.820 0.146 0.000 1.902 198 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 198 A C 2.468 180.146 177.584 0.157 0.000 1.181 198 A CA 1.797 53.978 52.037 0.239 0.000 0.623 198 A CB -1.231 17.989 19.000 0.367 0.000 0.818 198 A HN 0.587 nan 8.150 nan 0.000 0.443 199 A N -0.028 122.885 122.820 0.153 0.000 1.883 199 A HA 0.111 4.431 4.320 -0.001 0.000 0.217 199 A C 2.532 180.214 177.584 0.163 0.000 1.186 199 A CA 2.325 54.465 52.037 0.170 0.000 0.624 199 A CB -1.126 17.997 19.000 0.207 0.000 0.822 199 A HN 1.113 nan 8.150 nan 0.000 0.444 200 A N -0.470 122.425 122.820 0.125 0.000 1.933 200 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 200 A C 2.146 179.783 177.584 0.089 0.000 1.175 200 A CA 1.486 53.590 52.037 0.111 0.000 0.628 200 A CB -0.601 18.436 19.000 0.062 0.000 0.814 200 A HN 0.480 nan 8.150 nan 0.000 0.444 201 L N -0.896 120.377 121.223 0.084 0.000 2.191 201 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 201 L C 2.626 179.524 176.870 0.048 0.000 1.103 201 L CA 1.632 56.532 54.840 0.100 0.000 0.769 201 L CB -0.310 41.850 42.059 0.167 0.000 0.908 201 L HN 0.600 nan 8.230 nan 0.000 0.438 202 E N -1.100 119.070 120.200 -0.050 0.000 2.051 202 E HA -0.089 4.260 4.350 -0.001 0.000 0.189 202 E C 0.610 177.073 176.600 -0.228 0.000 0.979 202 E CA 0.391 56.669 56.400 -0.202 0.000 0.803 202 E CB 0.315 29.767 29.700 -0.414 0.000 0.761 202 E HN 0.450 nan 8.360 nan 0.000 0.451 203 H N 0.000 119.104 119.070 0.057 0.000 2.539 203 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 203 H CA 0.000 56.074 56.048 0.044 0.000 1.023 203 H CB 0.000 29.787 29.762 0.042 0.000 1.292 203 H HN 0.000 nan 8.280 nan 0.000 0.496