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 1mxh_1_D DATA FIRST_RESID 11 DATA SEQUENCE CPAAVITGGA RRIGHSIAVR LHQQGFRVVV HYRHSEGAAQ RLVAELNAAR DATA SEQUENCE AGSAVLCKGD LSLSSSLLDC CEDIIDCSFR AFGRCDVLVN NASAYYPTPL DATA SEQUENCE LPXXXXXXXX XXXPIDAQVA ELFGSNAVAP LFLIRAFARR QXXXXXXXSR DATA SEQUENCE NLSVVNLCDA MTDLPLPGFC VYTMAKHALG GLTRAAALEL APRHIRVNAV DATA SEQUENCE APGLSLLPPA MPQETQEEYR RKVPLGQSEA SAAQIADAIA FLVSKDAGYI DATA SEQUENCE TGTTLKVDGG LILARA 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 11 C HA 0.000 nan 4.460 nan 0.000 0.325 11 C C 0.000 174.876 174.990 -0.189 0.000 1.270 11 C CA 0.000 58.906 59.018 -0.186 0.000 1.963 11 C CB 0.000 27.620 27.740 -0.200 0.000 2.134 12 P HA 0.425 nan 4.420 nan 0.000 0.271 12 P C -0.731 176.559 177.300 -0.017 0.000 1.218 12 P CA 0.301 63.322 63.100 -0.132 0.000 0.780 12 P CB 0.975 32.545 31.700 -0.217 0.000 0.901 13 A N 2.029 124.881 122.820 0.053 0.000 2.324 13 A HA 0.724 5.042 4.320 -0.004 0.000 0.330 13 A C -0.464 177.186 177.584 0.110 0.000 1.165 13 A CA -0.587 51.443 52.037 -0.012 0.000 0.813 13 A CB 0.971 19.970 19.000 -0.002 0.000 1.197 13 A HN 0.639 nan 8.150 nan 0.000 0.484 14 A N 1.556 124.404 122.820 0.047 0.000 2.393 14 A HA 0.646 4.964 4.320 -0.004 0.000 0.306 14 A C -0.932 176.666 177.584 0.023 0.000 1.050 14 A CA -0.424 51.597 52.037 -0.028 0.000 0.724 14 A CB 1.314 20.159 19.000 -0.259 0.000 1.248 14 A HN 1.046 nan 8.150 nan 0.000 0.424 15 V N 2.911 122.838 119.914 0.020 0.000 2.407 15 V HA 0.418 4.536 4.120 -0.004 0.000 0.278 15 V C -0.735 175.358 176.094 -0.002 0.000 1.037 15 V CA -0.078 62.250 62.300 0.048 0.000 0.900 15 V CB 1.007 32.866 31.823 0.061 0.000 0.983 15 V HN 0.656 nan 8.190 nan 0.000 0.459 16 I N 4.384 124.975 120.570 0.036 0.000 2.411 16 I HA 0.320 4.488 4.170 -0.004 0.000 0.284 16 I C 0.574 176.737 176.117 0.076 0.000 1.012 16 I CA -0.109 61.203 61.300 0.020 0.000 1.119 16 I CB 2.010 40.020 38.000 0.016 0.000 1.261 16 I HN 0.721 nan 8.210 nan 0.000 0.448 17 T N 1.851 116.415 114.554 0.017 0.000 2.907 17 T HA 0.494 4.842 4.350 -0.004 0.000 0.298 17 T C 1.103 175.906 174.700 0.171 0.000 1.017 17 T CA -0.050 62.063 62.100 0.022 0.000 1.118 17 T CB 1.185 69.933 68.868 -0.200 0.000 0.948 17 T HN 1.190 nan 8.240 nan 0.000 0.531 18 G N 1.733 110.780 108.800 0.411 0.000 2.305 18 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.287 18 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.287 18 G C 0.799 175.806 174.900 0.179 0.000 1.036 18 G CA 0.033 45.286 45.100 0.256 0.000 0.887 18 G HN 1.469 nan 8.290 nan 0.000 0.505 19 G N -0.915 107.997 108.800 0.188 0.000 3.088 19 G HA2 0.460 4.418 3.960 -0.004 0.000 0.212 19 G HA3 0.460 4.418 3.960 -0.004 0.000 0.212 19 G C 1.516 176.491 174.900 0.124 0.000 1.173 19 G CA 1.445 46.620 45.100 0.125 0.000 0.779 19 G HN 1.301 nan 8.290 nan 0.000 0.540 20 A N 0.359 123.264 122.820 0.143 0.000 1.929 20 A HA 0.322 4.640 4.320 -0.004 0.000 0.216 20 A C 1.621 179.328 177.584 0.205 0.000 1.176 20 A CA 0.626 52.743 52.037 0.132 0.000 0.628 20 A CB 0.117 19.156 19.000 0.064 0.000 0.816 20 A HN 0.382 nan 8.150 nan 0.000 0.444 21 R N -3.455 117.135 120.500 0.151 0.000 2.947 21 R HA 0.622 4.959 4.340 -0.004 0.000 0.253 21 R C 0.239 176.591 176.300 0.086 0.000 1.208 21 R CA -0.991 55.153 56.100 0.073 0.000 1.012 21 R CB 0.819 31.124 30.300 0.008 0.000 1.267 21 R HN 0.287 nan 8.270 nan 0.000 0.473 22 R N -0.281 120.220 120.500 0.002 0.000 3.657 22 R HA -0.329 4.009 4.340 -0.004 0.000 0.533 22 R C 1.613 177.947 176.300 0.057 0.000 0.241 22 R CA 1.854 57.961 56.100 0.011 0.000 1.659 22 R CB -1.442 28.863 30.300 0.007 0.000 0.920 22 R HN 0.603 nan 8.270 nan 0.000 0.599 23 I N 0.221 120.813 120.570 0.037 0.000 2.163 23 I HA -0.242 3.925 4.170 -0.004 0.000 0.243 23 I C 2.553 178.703 176.117 0.055 0.000 1.085 23 I CA 1.956 63.278 61.300 0.036 0.000 1.347 23 I CB -0.770 37.235 38.000 0.008 0.000 1.044 23 I HN 0.783 nan 8.210 nan 0.000 0.408 24 G N -0.205 108.634 108.800 0.065 0.000 2.440 24 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.218 24 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.218 24 G C 1.635 176.586 174.900 0.084 0.000 1.154 24 G CA 0.959 46.098 45.100 0.066 0.000 0.767 24 G HN 0.430 nan 8.290 nan 0.000 0.552 25 H N 0.877 119.958 119.070 0.017 0.000 2.290 25 H HA -0.114 4.440 4.556 -0.003 0.000 0.298 25 H C 2.739 178.070 175.328 0.006 0.000 1.087 25 H CA 1.902 57.956 56.048 0.011 0.000 1.291 25 H CB -0.496 29.268 29.762 0.004 0.000 1.369 25 H HN 0.352 nan 8.280 nan 0.000 0.492 26 S N -0.133 115.681 115.700 0.190 0.000 2.383 26 S HA -0.098 4.370 4.470 -0.004 0.000 0.229 26 S C 2.446 177.065 174.600 0.031 0.000 1.030 26 S CA 1.305 59.574 58.200 0.115 0.000 1.002 26 S CB -0.363 62.893 63.200 0.093 0.000 0.829 26 S HN 0.437 nan 8.310 nan 0.000 0.467 27 I N 1.427 122.006 120.570 0.016 0.000 2.252 27 I HA -0.101 4.067 4.170 -0.004 0.000 0.245 27 I C 2.814 178.912 176.117 -0.031 0.000 1.102 27 I CA 1.031 62.325 61.300 -0.011 0.000 1.385 27 I CB -0.540 37.448 38.000 -0.020 0.000 1.064 27 I HN 0.364 nan 8.210 nan 0.000 0.414 28 A N 0.517 123.308 122.820 -0.048 0.000 1.933 28 A HA -0.141 4.177 4.320 -0.004 0.000 0.218 28 A C 2.416 179.975 177.584 -0.041 0.000 1.175 28 A CA 1.759 53.763 52.037 -0.055 0.000 0.628 28 A CB -0.893 18.053 19.000 -0.089 0.000 0.814 28 A HN 0.251 nan 8.150 nan 0.000 0.444 29 V N -0.120 119.740 119.914 -0.090 0.000 2.358 29 V HA -0.191 3.927 4.120 -0.004 0.000 0.246 29 V C 2.631 178.755 176.094 0.049 0.000 1.047 29 V CA 2.189 64.459 62.300 -0.050 0.000 1.035 29 V CB -0.815 30.959 31.823 -0.081 0.000 0.658 29 V HN 0.609 nan 8.190 nan 0.000 0.452 30 R N 0.706 121.228 120.500 0.037 0.000 2.073 30 R HA -0.069 4.269 4.340 -0.004 0.000 0.234 30 R C 2.045 178.397 176.300 0.087 0.000 1.134 30 R CA 1.767 57.901 56.100 0.057 0.000 0.952 30 R CB -0.870 29.453 30.300 0.037 0.000 0.850 30 R HN 0.476 nan 8.270 nan 0.000 0.433 31 L N -0.185 121.077 121.223 0.066 0.000 2.141 31 L HA -0.170 4.168 4.340 -0.004 0.000 0.209 31 L C 2.619 179.628 176.870 0.231 0.000 1.094 31 L CA 1.485 56.391 54.840 0.110 0.000 0.763 31 L CB -0.710 41.278 42.059 -0.119 0.000 0.908 31 L HN 0.426 nan 8.230 nan 0.000 0.437 32 H N 0.726 119.839 119.070 0.072 0.000 2.363 32 H HA -0.131 4.423 4.556 -0.003 0.000 0.301 32 H C 1.976 177.328 175.328 0.041 0.000 1.074 32 H CA 1.468 57.547 56.048 0.051 0.000 1.354 32 H CB 0.202 29.966 29.762 0.004 0.000 1.397 32 H HN 0.412 nan 8.280 nan 0.000 0.516 33 Q N 0.078 119.989 119.800 0.184 0.000 2.368 33 Q HA -0.138 4.200 4.340 -0.004 0.000 0.210 33 Q C 1.437 177.458 176.000 0.035 0.000 0.982 33 Q CA 1.053 56.923 55.803 0.110 0.000 0.884 33 Q CB 0.101 28.899 28.738 0.100 0.000 0.933 33 Q HN 0.637 nan 8.270 nan 0.000 0.460 34 Q N -1.485 118.348 119.800 0.055 0.000 2.220 34 Q HA 0.158 4.496 4.340 -0.004 0.000 0.205 34 Q C 0.688 176.633 176.000 -0.090 0.000 0.865 34 Q CA 0.347 56.171 55.803 0.035 0.000 0.960 34 Q CB 1.196 30.022 28.738 0.147 0.000 1.097 34 Q HN 0.487 nan 8.270 nan 0.000 0.493 35 G N 0.467 109.168 108.800 -0.166 0.000 2.218 35 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.216 35 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.216 35 G C -0.145 174.545 174.900 -0.351 0.000 0.994 35 G CA -0.650 44.275 45.100 -0.292 0.000 0.637 35 G HN 0.262 nan 8.290 nan 0.000 0.505 36 F N 1.861 121.679 119.950 -0.219 0.000 2.484 36 F HA 0.582 5.106 4.527 -0.005 0.000 0.360 36 F C 1.373 176.999 175.800 -0.289 0.000 1.101 36 F CA -0.079 57.795 58.000 -0.210 0.000 1.251 36 F CB 0.764 39.689 39.000 -0.125 0.000 1.132 36 F HN -0.061 nan 8.300 nan 0.000 0.570 37 R N 2.775 123.151 120.500 -0.207 0.000 2.287 37 R HA 0.380 4.717 4.340 -0.004 0.000 0.327 37 R C -1.125 174.897 176.300 -0.462 0.000 1.109 37 R CA -0.554 55.195 56.100 -0.586 0.000 1.013 37 R CB 0.606 30.072 30.300 -1.390 0.000 1.126 37 R HN 0.478 nan 8.270 nan 0.000 0.503 38 V N 0.822 120.717 119.914 -0.033 0.000 2.432 38 V HA 0.390 4.508 4.120 -0.004 0.000 0.275 38 V C 0.255 176.481 176.094 0.220 0.000 1.043 38 V CA -0.838 61.516 62.300 0.090 0.000 0.925 38 V CB 1.633 33.512 31.823 0.094 0.000 0.985 38 V HN 0.273 nan 8.190 nan 0.000 0.466 39 V N 6.121 126.178 119.914 0.238 0.000 2.389 39 V HA 0.178 4.296 4.120 -0.004 0.000 0.264 39 V C 0.416 176.622 176.094 0.186 0.000 1.049 39 V CA -0.165 62.289 62.300 0.257 0.000 0.932 39 V CB 1.299 33.263 31.823 0.236 0.000 1.011 39 V HN 0.795 nan 8.190 nan 0.000 0.475 40 V N 6.392 126.410 119.914 0.175 0.000 2.299 40 V HA 0.173 4.291 4.120 -0.004 0.000 0.255 40 V C 0.488 176.733 176.094 0.253 0.000 1.100 40 V CA -0.460 61.939 62.300 0.165 0.000 0.938 40 V CB -0.058 31.822 31.823 0.095 0.000 1.139 40 V HN 0.877 nan 8.190 nan 0.000 0.490 41 H N 6.001 125.171 119.070 0.166 0.000 2.551 41 H HA 0.478 5.032 4.556 -0.003 0.000 0.358 41 H C -0.844 174.639 175.328 0.259 0.000 1.151 41 H CA -0.017 56.135 56.048 0.172 0.000 1.374 41 H CB 1.515 31.320 29.762 0.072 0.000 1.473 41 H HN 0.615 nan 8.280 nan 0.000 0.574 42 Y N 1.495 121.239 120.300 -0.927 0.000 2.788 42 Y HA 0.351 4.898 4.550 -0.004 0.000 0.335 42 Y C 0.134 175.681 175.900 -0.588 0.000 1.287 42 Y CA -1.099 56.666 58.100 -0.558 0.000 1.068 42 Y CB 0.831 39.180 38.460 -0.184 0.000 1.340 42 Y HN 0.583 nan 8.280 nan 0.000 0.449 43 R N -0.873 119.450 120.500 -0.295 0.000 2.977 43 R HA 0.283 4.621 4.340 -0.004 0.000 0.161 43 R C 0.575 176.880 176.300 0.009 0.000 0.805 43 R CA 0.520 56.432 56.100 -0.313 0.000 1.044 43 R CB 0.149 30.271 30.300 -0.296 0.000 1.433 43 R HN 1.024 nan 8.270 nan 0.000 0.570 44 H N -0.783 118.367 119.070 0.133 0.000 2.729 44 H HA 0.318 4.872 4.556 -0.003 0.000 0.263 44 H C 0.061 175.494 175.328 0.174 0.000 0.961 44 H CA -0.003 56.130 56.048 0.142 0.000 1.217 44 H CB 0.974 30.790 29.762 0.089 0.000 1.447 44 H HN 0.021 nan 8.280 nan 0.000 0.496 45 S N 1.944 117.837 115.700 0.321 0.000 3.697 45 S HA -0.044 4.424 4.470 -0.004 0.000 0.207 45 S C 1.466 176.013 174.600 -0.089 0.000 1.459 45 S CA -0.104 58.175 58.200 0.133 0.000 1.122 45 S CB 0.187 63.443 63.200 0.094 0.000 1.311 45 S HN 0.376 nan 8.310 nan 0.000 0.487 46 E N 2.709 122.860 120.200 -0.082 0.000 2.038 46 E HA -0.156 4.192 4.350 -0.004 0.000 0.195 46 E C 2.118 178.536 176.600 -0.304 0.000 1.000 46 E CA 1.562 57.719 56.400 -0.405 0.000 0.803 46 E CB -0.490 29.204 29.700 -0.011 0.000 0.750 46 E HN 0.619 nan 8.360 nan 0.000 0.448 47 G N 0.967 109.689 108.800 -0.129 0.000 2.476 47 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.218 47 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.218 47 G C 1.767 176.608 174.900 -0.099 0.000 1.164 47 G CA 1.921 46.966 45.100 -0.092 0.000 0.768 47 G HN 0.463 nan 8.290 nan 0.000 0.560 48 A N 1.034 123.800 122.820 -0.090 0.000 1.902 48 A HA 0.283 4.601 4.320 -0.004 0.000 0.217 48 A C 2.823 180.368 177.584 -0.065 0.000 1.181 48 A CA 2.302 54.308 52.037 -0.052 0.000 0.623 48 A CB -0.775 18.212 19.000 -0.022 0.000 0.818 48 A HN 0.855 nan 8.150 nan 0.000 0.443 49 A N -0.788 121.918 122.820 -0.189 0.000 1.933 49 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 49 A C 2.207 179.683 177.584 -0.180 0.000 1.175 49 A CA 1.770 53.666 52.037 -0.235 0.000 0.628 49 A CB -0.554 18.079 19.000 -0.611 0.000 0.814 49 A HN 0.680 nan 8.150 nan 0.000 0.444 50 Q N -0.413 119.268 119.800 -0.198 0.000 2.046 50 Q HA -0.180 4.158 4.340 -0.004 0.000 0.200 50 Q C 2.269 178.233 176.000 -0.061 0.000 0.975 50 Q CA 1.475 57.208 55.803 -0.116 0.000 0.836 50 Q CB -0.136 28.539 28.738 -0.104 0.000 0.896 50 Q HN 0.663 nan 8.270 nan 0.000 0.428 51 R N 0.004 120.475 120.500 -0.048 0.000 2.096 51 R HA -0.144 4.194 4.340 -0.004 0.000 0.235 51 R C 2.417 178.714 176.300 -0.005 0.000 1.127 51 R CA 1.136 57.225 56.100 -0.018 0.000 0.968 51 R CB -0.347 29.950 30.300 -0.006 0.000 0.861 51 R HN 0.271 nan 8.270 nan 0.000 0.440 52 L N 0.690 121.913 121.223 -0.000 0.000 2.027 52 L HA -0.121 4.217 4.340 -0.004 0.000 0.206 52 L C 2.063 178.892 176.870 -0.069 0.000 1.074 52 L CA 1.580 56.404 54.840 -0.026 0.000 0.745 52 L CB -0.397 41.630 42.059 -0.053 0.000 0.898 52 L HN -0.121 nan 8.230 nan 0.000 0.433 53 V N 0.262 120.147 119.914 -0.048 0.000 2.392 53 V HA -0.293 3.825 4.120 -0.004 0.000 0.249 53 V C 2.787 178.866 176.094 -0.025 0.000 1.059 53 V CA 1.579 63.864 62.300 -0.027 0.000 1.051 53 V CB -1.440 30.384 31.823 0.001 0.000 0.658 53 V HN 0.620 nan 8.190 nan 0.000 0.455 54 A N -0.389 122.416 122.820 -0.024 0.000 1.873 54 A HA -0.239 4.079 4.320 -0.004 0.000 0.215 54 A C 2.324 179.892 177.584 -0.027 0.000 1.186 54 A CA 1.738 53.766 52.037 -0.016 0.000 0.616 54 A CB -0.502 18.491 19.000 -0.012 0.000 0.823 54 A HN 0.587 nan 8.150 nan 0.000 0.442 55 E N -0.143 120.033 120.200 -0.040 0.000 2.110 55 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 55 E C 1.902 178.441 176.600 -0.103 0.000 0.988 55 E CA 1.115 57.485 56.400 -0.051 0.000 0.804 55 E CB -0.163 29.514 29.700 -0.038 0.000 0.745 55 E HN 0.648 nan 8.360 nan 0.000 0.458 56 L N 0.266 121.384 121.223 -0.174 0.000 2.068 56 L HA -0.091 4.247 4.340 -0.004 0.000 0.204 56 L C 2.254 179.048 176.870 -0.127 0.000 1.076 56 L CA 1.075 55.697 54.840 -0.363 0.000 0.753 56 L CB -0.454 41.293 42.059 -0.521 0.000 0.910 56 L HN 0.154 nan 8.230 nan 0.000 0.439 57 N N -0.238 118.449 118.700 -0.022 0.000 2.443 57 N HA -0.129 4.609 4.740 -0.004 0.000 0.184 57 N C 1.774 177.311 175.510 0.046 0.000 1.037 57 N CA 0.670 53.755 53.050 0.057 0.000 0.896 57 N CB 0.064 38.586 38.487 0.058 0.000 0.959 57 N HN 0.311 nan 8.380 nan 0.000 0.442 58 A N 0.944 123.773 122.820 0.016 0.000 1.897 58 A HA 0.058 4.376 4.320 -0.004 0.000 0.215 58 A C 2.249 179.854 177.584 0.035 0.000 1.181 58 A CA 1.446 53.494 52.037 0.019 0.000 0.620 58 A CB -0.501 18.502 19.000 0.004 0.000 0.821 58 A HN 0.319 nan 8.150 nan 0.000 0.443 59 A N -1.278 121.569 122.820 0.044 0.000 2.016 59 A HA 0.221 4.539 4.320 -0.004 0.000 0.217 59 A C 1.128 178.775 177.584 0.106 0.000 1.162 59 A CA 0.615 52.699 52.037 0.078 0.000 0.662 59 A CB 0.025 19.089 19.000 0.106 0.000 0.812 59 A HN 0.424 nan 8.150 nan 0.000 0.450 60 R N -1.167 119.413 120.500 0.134 0.000 2.549 60 R HA 0.460 4.798 4.340 -0.004 0.000 0.291 60 R C -0.738 175.632 176.300 0.117 0.000 1.164 60 R CA -0.052 56.119 56.100 0.119 0.000 0.973 60 R CB 1.612 31.986 30.300 0.123 0.000 1.210 60 R HN 0.283 nan 8.270 nan 0.000 0.422 61 A N 1.386 124.255 122.820 0.081 0.000 2.540 61 A HA 0.389 4.707 4.320 -0.004 0.000 0.239 61 A C 1.314 178.962 177.584 0.107 0.000 1.061 61 A CA 1.051 53.136 52.037 0.080 0.000 0.758 61 A CB -0.188 18.847 19.000 0.057 0.000 0.991 61 A HN 1.060 nan 8.150 nan 0.000 0.502 62 G N 1.519 110.394 108.800 0.124 0.000 2.321 62 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.287 62 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.287 62 G C 0.762 175.838 174.900 0.294 0.000 1.018 62 G CA 1.189 46.396 45.100 0.178 0.000 0.855 62 G HN 2.164 nan 8.290 nan 0.000 0.507 63 S N -2.072 113.781 115.700 0.255 0.000 2.557 63 S HA 0.749 5.217 4.470 -0.004 0.000 0.223 63 S C 0.688 175.472 174.600 0.308 0.000 0.969 63 S CA 0.895 59.228 58.200 0.222 0.000 0.927 63 S CB 0.809 64.134 63.200 0.209 0.000 0.806 63 S HN 1.987 nan 8.310 nan 0.000 0.489 64 A N 0.156 123.208 122.820 0.387 0.000 2.594 64 A HA 0.777 5.095 4.320 -0.004 0.000 0.296 64 A C -1.256 176.488 177.584 0.267 0.000 1.061 64 A CA -0.588 51.661 52.037 0.355 0.000 0.689 64 A CB 1.583 20.682 19.000 0.164 0.000 1.280 64 A HN 0.909 nan 8.150 nan 0.000 0.406 65 V N 2.579 122.634 119.914 0.234 0.000 3.178 65 V HA 0.781 4.899 4.120 -0.004 0.000 0.302 65 V C -1.408 174.758 176.094 0.120 0.000 1.262 65 V CA -0.591 61.772 62.300 0.105 0.000 1.030 65 V CB 2.167 33.979 31.823 -0.018 0.000 1.074 65 V HN 1.437 nan 8.190 nan 0.000 0.438 66 L N 2.995 124.282 121.223 0.107 0.000 2.332 66 L HA 0.986 5.324 4.340 -0.004 0.000 0.269 66 L C -0.649 176.341 176.870 0.201 0.000 1.016 66 L CA -0.468 54.475 54.840 0.171 0.000 0.809 66 L CB 1.746 43.892 42.059 0.144 0.000 1.280 66 L HN 0.770 nan 8.230 nan 0.000 0.447 67 C N 1.743 121.196 119.300 0.256 0.000 2.716 67 C HA 0.388 4.846 4.460 -0.004 0.000 0.366 67 C C -0.363 174.542 174.990 -0.141 0.000 1.073 67 C CA -0.703 58.386 59.018 0.118 0.000 1.260 67 C CB 1.496 29.319 27.740 0.138 0.000 1.755 67 C HN 0.991 nan 8.230 nan 0.000 0.475 68 K N 3.484 123.678 120.400 -0.344 0.000 2.143 68 K HA 0.719 5.037 4.320 -0.004 0.000 0.272 68 K C -0.072 176.325 176.600 -0.339 0.000 1.001 68 K CA 0.099 55.914 56.287 -0.786 0.000 0.915 68 K CB 1.254 33.340 32.500 -0.690 0.000 1.047 68 K HN 1.078 nan 8.250 nan 0.000 0.458 69 G N 2.759 111.364 108.800 -0.325 0.000 2.617 69 G HA2 0.071 4.029 3.960 -0.004 0.000 0.305 69 G HA3 0.071 4.029 3.960 -0.004 0.000 0.305 69 G C -1.980 172.963 174.900 0.073 0.000 1.436 69 G CA -0.822 44.268 45.100 -0.016 0.000 1.036 69 G HN 0.654 nan 8.290 nan 0.000 0.589 70 D N 1.496 121.911 120.400 0.025 0.000 2.312 70 D HA 0.331 4.969 4.640 -0.004 0.000 0.252 70 D C 1.222 177.564 176.300 0.069 0.000 1.150 70 D CA -0.362 53.654 54.000 0.027 0.000 0.870 70 D CB 1.109 41.917 40.800 0.014 0.000 1.153 70 D HN 0.179 nan 8.370 nan 0.000 0.457 71 L N 2.224 123.489 121.223 0.070 0.000 2.667 71 L HA 0.189 4.527 4.340 -0.004 0.000 0.232 71 L C 0.587 177.494 176.870 0.062 0.000 1.138 71 L CA -0.249 54.628 54.840 0.061 0.000 0.921 71 L CB -0.041 42.035 42.059 0.028 0.000 1.180 71 L HN 0.245 nan 8.230 nan 0.000 0.487 72 S N 0.791 116.531 115.700 0.066 0.000 2.584 72 S HA 0.286 4.754 4.470 -0.004 0.000 0.270 72 S C 0.304 174.956 174.600 0.087 0.000 1.346 72 S CA -0.527 57.719 58.200 0.078 0.000 1.018 72 S CB 0.836 64.084 63.200 0.080 0.000 0.899 72 S HN 0.115 nan 8.310 nan 0.000 0.542 73 L N 2.695 123.973 121.223 0.091 0.000 2.490 73 L HA 0.313 4.651 4.340 -0.004 0.000 0.274 73 L C 0.663 177.586 176.870 0.089 0.000 1.201 73 L CA 0.130 55.027 54.840 0.095 0.000 0.869 73 L CB 0.021 42.129 42.059 0.081 0.000 1.123 73 L HN 0.933 nan 8.230 nan 0.000 0.484 74 S N -0.474 115.285 115.700 0.098 0.000 2.688 74 S HA 0.081 4.549 4.470 -0.004 0.000 0.266 74 S C 0.307 174.953 174.600 0.076 0.000 1.061 74 S CA -0.243 58.003 58.200 0.075 0.000 0.844 74 S CB 0.858 64.097 63.200 0.065 0.000 1.103 74 S HN 0.596 nan 8.310 nan 0.000 0.471 75 S N 0.483 116.214 115.700 0.050 0.000 2.515 75 S HA 0.046 4.514 4.470 -0.004 0.000 0.231 75 S C 1.264 175.878 174.600 0.024 0.000 0.987 75 S CA 1.151 59.372 58.200 0.035 0.000 0.936 75 S CB -0.660 62.552 63.200 0.021 0.000 0.766 75 S HN 0.731 nan 8.310 nan 0.000 0.528 76 S N 1.094 116.815 115.700 0.035 0.000 2.503 76 S HA 0.258 4.726 4.470 -0.004 0.000 0.215 76 S C 1.418 176.041 174.600 0.039 0.000 1.003 76 S CA 0.135 58.350 58.200 0.026 0.000 0.910 76 S CB -0.241 62.975 63.200 0.028 0.000 0.790 76 S HN 0.388 nan 8.310 nan 0.000 0.514 77 L N 2.691 123.963 121.223 0.082 0.000 1.997 77 L HA -0.120 4.217 4.340 -0.004 0.000 0.216 77 L C 1.951 178.892 176.870 0.119 0.000 1.074 77 L CA 1.732 56.657 54.840 0.143 0.000 0.763 77 L CB -0.809 41.398 42.059 0.247 0.000 0.890 77 L HN 0.330 nan 8.230 nan 0.000 0.434 78 L N -0.872 120.333 121.223 -0.030 0.000 1.990 78 L HA -0.303 4.035 4.340 -0.004 0.000 0.213 78 L C 2.272 179.049 176.870 -0.154 0.000 1.072 78 L CA 2.161 56.794 54.840 -0.345 0.000 0.755 78 L CB -0.617 41.119 42.059 -0.539 0.000 0.889 78 L HN 0.432 nan 8.230 nan 0.000 0.432 79 D N -0.938 119.411 120.400 -0.085 0.000 2.117 79 D HA -0.220 4.418 4.640 -0.004 0.000 0.197 79 D C 2.165 178.464 176.300 -0.001 0.000 0.987 79 D CA 1.481 55.455 54.000 -0.043 0.000 0.829 79 D CB -0.494 40.289 40.800 -0.029 0.000 0.961 79 D HN 0.508 nan 8.370 nan 0.000 0.460 80 C N 0.761 120.073 119.300 0.021 0.000 2.413 80 C HA -0.196 4.262 4.460 -0.004 0.000 0.276 80 C C 3.136 178.163 174.990 0.060 0.000 1.236 80 C CA 0.794 59.839 59.018 0.045 0.000 1.735 80 C CB -1.149 26.627 27.740 0.059 0.000 2.031 80 C HN 0.411 nan 8.230 nan 0.000 0.474 81 C N 0.408 119.754 119.300 0.076 0.000 2.425 81 C HA -0.068 4.390 4.460 -0.004 0.000 0.277 81 C C 2.634 177.675 174.990 0.085 0.000 1.280 81 C CA 0.944 60.019 59.018 0.096 0.000 1.744 81 C CB -1.316 26.529 27.740 0.175 0.000 1.989 81 C HN 0.637 nan 8.230 nan 0.000 0.491 82 E N 1.151 121.383 120.200 0.052 0.000 2.077 82 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 82 E C 1.656 178.299 176.600 0.072 0.000 0.989 82 E CA 1.318 57.749 56.400 0.052 0.000 0.800 82 E CB -0.487 29.217 29.700 0.007 0.000 0.746 82 E HN 0.658 nan 8.360 nan 0.000 0.452 83 D N 0.418 120.853 120.400 0.059 0.000 2.144 83 D HA -0.080 4.558 4.640 -0.004 0.000 0.200 83 D C 2.175 178.527 176.300 0.086 0.000 0.978 83 D CA 0.487 54.526 54.000 0.064 0.000 0.833 83 D CB -0.204 40.623 40.800 0.046 0.000 0.961 83 D HN 0.227 nan 8.370 nan 0.000 0.470 84 I N 0.986 121.611 120.570 0.091 0.000 2.226 84 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 84 I C 2.196 178.385 176.117 0.120 0.000 1.100 84 I CA 0.653 62.015 61.300 0.104 0.000 1.374 84 I CB -0.072 37.973 38.000 0.076 0.000 1.057 84 I HN -0.029 nan 8.210 nan 0.000 0.413 85 I N 0.303 120.960 120.570 0.145 0.000 2.286 85 I HA -0.270 3.897 4.170 -0.004 0.000 0.245 85 I C 2.382 178.658 176.117 0.265 0.000 1.104 85 I CA 1.498 62.922 61.300 0.205 0.000 1.397 85 I CB -1.385 36.769 38.000 0.257 0.000 1.072 85 I HN 0.355 nan 8.210 nan 0.000 0.417 86 D N 0.492 121.034 120.400 0.236 0.000 2.182 86 D HA -0.234 4.404 4.640 -0.004 0.000 0.201 86 D C 2.392 178.811 176.300 0.198 0.000 0.986 86 D CA 1.122 55.273 54.000 0.252 0.000 0.847 86 D CB 0.132 41.007 40.800 0.126 0.000 0.942 86 D HN 0.378 nan 8.370 nan 0.000 0.467 87 C N 0.058 119.431 119.300 0.122 0.000 2.413 87 C HA -0.093 4.364 4.460 -0.004 0.000 0.277 87 C C 3.027 178.022 174.990 0.008 0.000 1.265 87 C CA 1.713 60.765 59.018 0.058 0.000 1.752 87 C CB -1.306 26.469 27.740 0.060 0.000 1.998 87 C HN 0.346 nan 8.230 nan 0.000 0.489 88 S N -0.963 114.754 115.700 0.028 0.000 2.402 88 S HA -0.064 4.404 4.470 -0.004 0.000 0.229 88 S C 1.503 176.045 174.600 -0.097 0.000 1.021 88 S CA 1.456 59.645 58.200 -0.018 0.000 0.974 88 S CB -0.511 62.654 63.200 -0.058 0.000 0.800 88 S HN 0.654 nan 8.310 nan 0.000 0.484 89 F N 1.555 121.538 119.950 0.055 0.000 2.293 89 F HA 0.215 4.740 4.527 -0.004 0.000 0.297 89 F C 2.457 178.251 175.800 -0.010 0.000 1.089 89 F CA 0.706 58.728 58.000 0.037 0.000 1.377 89 F CB -0.235 38.776 39.000 0.019 0.000 1.051 89 F HN 0.102 nan 8.300 nan 0.000 0.511 90 R N -0.111 120.456 120.500 0.112 0.000 2.073 90 R HA -0.010 4.328 4.340 -0.004 0.000 0.229 90 R C 2.380 178.620 176.300 -0.099 0.000 1.120 90 R CA 1.240 57.350 56.100 0.017 0.000 0.967 90 R CB -0.721 29.579 30.300 -0.001 0.000 0.862 90 R HN 0.213 nan 8.270 nan 0.000 0.436 91 A N -0.082 122.568 122.820 -0.284 0.000 2.016 91 A HA -0.010 4.308 4.320 -0.004 0.000 0.217 91 A C 1.038 178.183 177.584 -0.731 0.000 1.162 91 A CA 0.976 52.626 52.037 -0.645 0.000 0.662 91 A CB 0.057 18.398 19.000 -1.099 0.000 0.812 91 A HN 0.283 nan 8.150 nan 0.000 0.450 92 F N -2.315 117.652 119.950 0.028 0.000 2.856 92 F HA 0.396 4.922 4.527 -0.002 0.000 0.338 92 F C 1.617 177.437 175.800 0.033 0.000 1.100 92 F CA -0.280 57.729 58.000 0.016 0.000 1.150 92 F CB -0.072 38.922 39.000 -0.010 0.000 1.101 92 F HN 0.269 nan 8.300 nan 0.000 0.548 93 G N 1.754 110.673 108.800 0.198 0.000 2.175 93 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.265 93 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.265 93 G C 0.354 175.455 174.900 0.335 0.000 0.979 93 G CA 0.657 45.907 45.100 0.251 0.000 0.663 93 G HN 0.602 nan 8.290 nan 0.000 0.533 94 R N -2.668 117.906 120.500 0.124 0.000 2.741 94 R HA 0.699 5.037 4.340 -0.004 0.000 0.274 94 R C -1.563 174.379 176.300 -0.597 0.000 1.029 94 R CA -0.487 55.562 56.100 -0.085 0.000 0.880 94 R CB 0.872 31.212 30.300 0.067 0.000 1.264 94 R HN 0.674 nan 8.270 nan 0.000 0.465 95 C N 1.416 120.392 119.300 -0.540 0.000 2.887 95 C HA 0.358 4.815 4.460 -0.004 0.000 0.379 95 C C -0.584 174.405 174.990 -0.001 0.000 1.064 95 C CA -0.343 58.471 59.018 -0.341 0.000 1.282 95 C CB 0.633 28.009 27.740 -0.606 0.000 1.749 95 C HN 1.015 nan 8.230 nan 0.000 0.489 96 D N 1.941 122.442 120.400 0.169 0.000 2.379 96 D HA 0.223 4.861 4.640 -0.004 0.000 0.218 96 D C 0.141 176.665 176.300 0.373 0.000 1.006 96 D CA 0.682 54.850 54.000 0.281 0.000 0.893 96 D CB 0.507 41.465 40.800 0.263 0.000 1.019 96 D HN 0.356 nan 8.370 nan 0.000 0.503 97 V N 1.150 121.191 119.914 0.211 0.000 2.789 97 V HA 0.461 4.578 4.120 -0.004 0.000 0.311 97 V C -1.418 174.596 176.094 -0.134 0.000 1.073 97 V CA -1.013 61.258 62.300 -0.049 0.000 0.921 97 V CB 2.616 34.271 31.823 -0.280 0.000 1.009 97 V HN -0.028 nan 8.190 nan 0.000 0.426 98 L N 5.730 126.740 121.223 -0.354 0.000 2.356 98 L HA 0.772 5.110 4.340 -0.004 0.000 0.277 98 L C -0.962 175.756 176.870 -0.254 0.000 0.996 98 L CA -0.105 54.546 54.840 -0.316 0.000 0.822 98 L CB 1.944 43.684 42.059 -0.530 0.000 1.256 98 L HN 0.404 nan 8.230 nan 0.000 0.413 99 V N 4.938 124.750 119.914 -0.170 0.000 2.326 99 V HA 0.371 4.489 4.120 -0.004 0.000 0.281 99 V C -0.119 175.910 176.094 -0.108 0.000 1.015 99 V CA -0.520 61.696 62.300 -0.139 0.000 0.823 99 V CB 1.112 32.865 31.823 -0.116 0.000 1.009 99 V HN 0.801 nan 8.190 nan 0.000 0.436 100 N N 4.318 122.950 118.700 -0.113 0.000 2.605 100 N HA 0.109 4.847 4.740 -0.004 0.000 0.258 100 N C 1.127 176.595 175.510 -0.070 0.000 1.156 100 N CA -0.215 52.777 53.050 -0.096 0.000 1.008 100 N CB 0.263 38.688 38.487 -0.102 0.000 1.354 100 N HN 0.684 nan 8.380 nan 0.000 0.509 101 N N 1.981 120.653 118.700 -0.047 0.000 2.463 101 N HA 0.015 4.752 4.740 -0.004 0.000 0.183 101 N C 0.121 175.633 175.510 0.005 0.000 1.064 101 N CA -0.069 52.969 53.050 -0.020 0.000 0.879 101 N CB 0.270 38.754 38.487 -0.005 0.000 1.148 101 N HN 0.353 nan 8.380 nan 0.000 0.451 102 A N 1.093 123.921 122.820 0.014 0.000 2.584 102 A HA 0.300 4.618 4.320 -0.004 0.000 0.239 102 A C 0.050 177.655 177.584 0.035 0.000 1.043 102 A CA 0.572 52.638 52.037 0.048 0.000 0.756 102 A CB -0.165 18.865 19.000 0.050 0.000 0.963 102 A HN 0.387 nan 8.150 nan 0.000 0.511 103 S N 1.472 117.210 115.700 0.063 0.000 2.582 103 S HA 0.578 5.046 4.470 -0.004 0.000 0.287 103 S C -0.538 174.132 174.600 0.118 0.000 1.146 103 S CA 0.017 58.263 58.200 0.078 0.000 0.941 103 S CB 0.685 63.936 63.200 0.085 0.000 1.115 103 S HN 2.092 nan 8.310 nan 0.000 0.458 104 A N 3.392 126.277 122.820 0.108 0.000 2.340 104 A HA 0.730 5.048 4.320 -0.004 0.000 0.268 104 A C -1.043 176.609 177.584 0.112 0.000 1.100 104 A CA -0.295 51.802 52.037 0.100 0.000 0.803 104 A CB 0.366 19.387 19.000 0.034 0.000 1.043 104 A HN 1.403 nan 8.150 nan 0.000 0.488 105 Y N 2.819 123.056 120.300 -0.105 0.000 2.301 105 Y HA 0.519 5.067 4.550 -0.003 0.000 0.325 105 Y C -1.575 174.304 175.900 -0.034 0.000 1.103 105 Y CA -1.037 56.937 58.100 -0.210 0.000 1.182 105 Y CB 1.032 39.350 38.460 -0.237 0.000 1.139 105 Y HN 0.871 nan 8.280 nan 0.000 0.443 106 Y N 4.387 124.442 120.300 -0.408 0.000 2.702 106 Y HA 0.733 5.281 4.550 -0.003 0.000 0.336 106 Y C -3.312 172.072 175.900 -0.860 0.000 1.203 106 Y CA -3.077 54.707 58.100 -0.527 0.000 1.072 106 Y CB 0.580 38.879 38.460 -0.269 0.000 1.327 106 Y HN 0.304 nan 8.280 nan 0.000 0.456 107 P HA 0.226 nan 4.420 nan 0.000 0.272 107 P C -0.311 176.802 177.300 -0.312 0.000 1.223 107 P CA -0.004 62.477 63.100 -1.032 0.000 0.784 107 P CB 1.253 32.413 31.700 -0.899 0.000 0.923 108 T N -1.921 112.486 114.554 -0.244 0.000 3.816 108 T HA 0.284 4.632 4.350 -0.004 0.000 0.232 108 T C -2.471 172.196 174.700 -0.056 0.000 1.125 108 T CA -1.725 60.334 62.100 -0.068 0.000 1.609 108 T CB -0.214 68.655 68.868 0.002 0.000 0.805 108 T HN 0.256 nan 8.240 nan 0.000 0.647 109 P HA 0.134 nan 4.420 nan 0.000 0.264 109 P C 1.094 178.391 177.300 -0.005 0.000 1.183 109 P CA -0.363 62.719 63.100 -0.031 0.000 0.763 109 P CB 1.258 32.937 31.700 -0.036 0.000 0.807 110 L N 1.562 122.791 121.223 0.010 0.000 2.046 110 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 110 L C 1.200 178.076 176.870 0.010 0.000 1.077 110 L CA 1.064 55.913 54.840 0.015 0.000 0.747 110 L CB -0.352 41.719 42.059 0.021 0.000 0.896 110 L HN 0.347 nan 8.230 nan 0.000 0.432 111 L N -0.433 120.794 121.223 0.008 0.000 2.322 111 L HA 0.409 4.747 4.340 -0.004 0.000 0.279 111 L C -1.544 175.326 176.870 -0.000 0.000 1.036 111 L CA -1.646 53.198 54.840 0.005 0.000 0.807 111 L CB 0.025 42.089 42.059 0.007 0.000 1.226 111 L HN -0.096 nan 8.230 nan 0.000 0.433 125 I N 2.735 123.324 120.570 0.031 0.000 2.087 125 I HA -0.338 3.830 4.170 -0.004 0.000 0.240 125 I C 1.476 177.637 176.117 0.073 0.000 1.054 125 I CA 2.900 64.231 61.300 0.053 0.000 1.311 125 I CB -0.296 37.728 38.000 0.040 0.000 1.024 125 I HN 0.598 nan 8.210 nan 0.000 0.402 126 D N 0.472 120.906 120.400 0.056 0.000 2.350 126 D HA -0.053 4.585 4.640 -0.004 0.000 0.216 126 D C 1.847 178.194 176.300 0.077 0.000 0.968 126 D CA 1.042 55.079 54.000 0.062 0.000 0.894 126 D CB -0.519 40.304 40.800 0.039 0.000 0.909 126 D HN 0.454 nan 8.370 nan 0.000 0.520 127 A N 0.304 123.170 122.820 0.077 0.000 1.975 127 A HA -0.101 4.217 4.320 -0.004 0.000 0.215 127 A C 2.137 179.804 177.584 0.137 0.000 1.170 127 A CA 0.688 52.778 52.037 0.087 0.000 0.656 127 A CB -0.339 18.697 19.000 0.061 0.000 0.821 127 A HN 0.196 nan 8.150 nan 0.000 0.449 128 Q N -0.436 119.461 119.800 0.162 0.000 2.123 128 Q HA -0.053 4.285 4.340 -0.004 0.000 0.199 128 Q C 2.036 178.163 176.000 0.212 0.000 0.966 128 Q CA 1.361 57.328 55.803 0.274 0.000 0.845 128 Q CB -0.269 28.651 28.738 0.304 0.000 0.907 128 Q HN 0.446 nan 8.270 nan 0.000 0.439 129 V N 1.265 121.290 119.914 0.186 0.000 2.343 129 V HA -0.285 3.832 4.120 -0.004 0.000 0.247 129 V C 2.302 178.541 176.094 0.242 0.000 1.051 129 V CA 1.918 64.365 62.300 0.244 0.000 1.036 129 V CB -0.924 31.005 31.823 0.178 0.000 0.654 129 V HN 0.399 nan 8.190 nan 0.000 0.451 130 A N -0.455 122.462 122.820 0.162 0.000 1.902 130 A HA -0.273 4.044 4.320 -0.004 0.000 0.217 130 A C 2.297 179.963 177.584 0.138 0.000 1.181 130 A CA 2.081 54.200 52.037 0.135 0.000 0.623 130 A CB -0.433 18.627 19.000 0.101 0.000 0.818 130 A HN 0.656 nan 8.150 nan 0.000 0.443 131 E N -0.390 119.897 120.200 0.146 0.000 2.076 131 E HA -0.055 4.293 4.350 -0.004 0.000 0.190 131 E C 1.937 178.584 176.600 0.078 0.000 0.979 131 E CA 0.627 57.106 56.400 0.131 0.000 0.807 131 E CB -0.158 29.660 29.700 0.197 0.000 0.761 131 E HN 0.592 nan 8.360 nan 0.000 0.454 132 L N -0.200 121.045 121.223 0.037 0.000 2.005 132 L HA -0.101 4.237 4.340 -0.004 0.000 0.207 132 L C 2.333 179.133 176.870 -0.116 0.000 1.072 132 L CA 0.964 55.748 54.840 -0.092 0.000 0.744 132 L CB -0.372 41.576 42.059 -0.185 0.000 0.895 132 L HN 0.169 nan 8.230 nan 0.000 0.433 133 F N 0.160 120.097 119.950 -0.021 0.000 2.234 133 F HA -0.076 4.448 4.527 -0.004 0.000 0.299 133 F C 2.352 178.117 175.800 -0.058 0.000 1.087 133 F CA 1.288 59.263 58.000 -0.042 0.000 1.340 133 F CB -0.855 38.124 39.000 -0.036 0.000 1.031 133 F HN 0.001 nan 8.300 nan 0.000 0.500 134 G N -0.611 108.269 108.800 0.135 0.000 2.434 134 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.214 134 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.214 134 G C 1.818 176.723 174.900 0.008 0.000 1.202 134 G CA 1.092 46.226 45.100 0.057 0.000 0.788 134 G HN 0.421 nan 8.290 nan 0.000 0.539 135 S N 0.826 116.534 115.700 0.013 0.000 2.383 135 S HA -0.077 4.391 4.470 -0.004 0.000 0.227 135 S C 1.990 176.569 174.600 -0.034 0.000 1.026 135 S CA 1.338 59.536 58.200 -0.002 0.000 0.981 135 S CB -0.342 62.873 63.200 0.025 0.000 0.818 135 S HN 0.354 nan 8.310 nan 0.000 0.472 136 N N 1.446 120.110 118.700 -0.059 0.000 2.415 136 N HA 0.275 5.013 4.740 -0.004 0.000 0.176 136 N C 1.396 176.839 175.510 -0.111 0.000 1.042 136 N CA 1.129 54.116 53.050 -0.104 0.000 0.902 136 N CB 0.152 38.528 38.487 -0.186 0.000 0.986 136 N HN 0.643 nan 8.380 nan 0.000 0.447 137 A N -0.287 122.486 122.820 -0.079 0.000 1.786 137 A HA 0.186 4.504 4.320 -0.004 0.000 0.208 137 A C 2.013 179.532 177.584 -0.108 0.000 1.787 137 A CA 0.000 52.001 52.037 -0.061 0.000 1.125 137 A CB -0.188 18.828 19.000 0.026 0.000 1.082 137 A HN -0.034 nan 8.150 nan 0.000 0.534 138 V N 1.052 120.890 119.914 -0.127 0.000 2.427 138 V HA -0.146 3.972 4.120 -0.004 0.000 0.248 138 V C 2.966 178.767 176.094 -0.488 0.000 1.051 138 V CA 2.142 64.223 62.300 -0.366 0.000 1.048 138 V CB -1.101 30.522 31.823 -0.333 0.000 0.666 138 V HN 0.588 nan 8.190 nan 0.000 0.456 139 A N 0.499 123.190 122.820 -0.216 0.000 1.855 139 A HA -0.073 4.245 4.320 -0.004 0.000 0.215 139 A C 0.563 178.101 177.584 -0.075 0.000 1.191 139 A CA 1.763 53.744 52.037 -0.093 0.000 0.613 139 A CB -1.853 17.128 19.000 -0.031 0.000 0.829 139 A HN 0.499 nan 8.150 nan 0.000 0.442 140 P HA -0.178 nan 4.420 nan 0.000 0.216 140 P C 1.697 178.963 177.300 -0.056 0.000 1.153 140 P CA 1.177 64.231 63.100 -0.077 0.000 0.858 140 P CB -0.089 31.557 31.700 -0.090 0.000 0.789 141 L N -1.494 119.663 121.223 -0.110 0.000 1.970 141 L HA -0.168 4.170 4.340 -0.004 0.000 0.212 141 L C 2.108 179.028 176.870 0.083 0.000 1.071 141 L CA 2.131 56.925 54.840 -0.076 0.000 0.751 141 L CB -1.528 40.408 42.059 -0.204 0.000 0.889 141 L HN -0.149 nan 8.230 nan 0.000 0.432 142 F N -0.320 119.640 119.950 0.017 0.000 2.171 142 F HA -0.162 4.363 4.527 -0.004 0.000 0.300 142 F C 2.363 178.186 175.800 0.039 0.000 1.090 142 F CA 1.145 59.160 58.000 0.026 0.000 1.293 142 F CB -1.247 37.766 39.000 0.021 0.000 1.013 142 F HN 0.100 nan 8.300 nan 0.000 0.486 143 L N -0.627 120.723 121.223 0.211 0.000 2.027 143 L HA -0.203 4.135 4.340 -0.004 0.000 0.206 143 L C 2.465 179.429 176.870 0.157 0.000 1.074 143 L CA 1.093 56.020 54.840 0.145 0.000 0.745 143 L CB -0.625 41.467 42.059 0.054 0.000 0.898 143 L HN 0.049 nan 8.230 nan 0.000 0.433 144 I N -0.501 120.128 120.570 0.099 0.000 2.179 144 I HA -0.322 3.846 4.170 -0.004 0.000 0.242 144 I C 2.831 179.065 176.117 0.195 0.000 1.088 144 I CA 1.218 62.576 61.300 0.097 0.000 1.357 144 I CB -0.346 37.666 38.000 0.021 0.000 1.051 144 I HN 0.254 nan 8.210 nan 0.000 0.409 145 R N 1.217 121.821 120.500 0.172 0.000 2.097 145 R HA -0.224 4.114 4.340 -0.004 0.000 0.236 145 R C 2.415 178.812 176.300 0.163 0.000 1.135 145 R CA 2.060 58.257 56.100 0.162 0.000 0.934 145 R CB -0.371 30.034 30.300 0.175 0.000 0.846 145 R HN 0.362 nan 8.270 nan 0.000 0.431 146 A N 0.222 123.145 122.820 0.171 0.000 1.902 146 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 146 A C 2.073 179.778 177.584 0.201 0.000 1.181 146 A CA 1.485 53.611 52.037 0.149 0.000 0.623 146 A CB -0.901 18.184 19.000 0.142 0.000 0.818 146 A HN 0.588 nan 8.150 nan 0.000 0.443 147 F N 1.089 121.105 119.950 0.110 0.000 2.161 147 F HA -0.118 4.406 4.527 -0.005 0.000 0.300 147 F C 2.391 178.268 175.800 0.128 0.000 1.089 147 F CA 1.286 59.367 58.000 0.136 0.000 1.282 147 F CB -0.352 38.701 39.000 0.089 0.000 1.010 147 F HN 0.247 nan 8.300 nan 0.000 0.485 148 A N 0.802 123.791 122.820 0.282 0.000 1.872 148 A HA -0.115 4.203 4.320 -0.004 0.000 0.214 148 A C 2.293 179.892 177.584 0.026 0.000 1.187 148 A CA 1.378 53.505 52.037 0.151 0.000 0.614 148 A CB -0.669 18.443 19.000 0.187 0.000 0.826 148 A HN 0.444 nan 8.150 nan 0.000 0.442 149 R N -0.589 119.931 120.500 0.034 0.000 2.237 149 R HA 0.002 4.340 4.340 -0.004 0.000 0.219 149 R C 1.599 177.862 176.300 -0.062 0.000 1.080 149 R CA 0.910 57.006 56.100 -0.008 0.000 0.995 149 R CB -0.161 30.140 30.300 0.002 0.000 0.875 149 R HN 0.409 nan 8.270 nan 0.000 0.462 150 R N 0.226 120.672 120.500 -0.089 0.000 2.317 150 R HA 0.087 4.425 4.340 -0.004 0.000 0.208 150 R C 0.350 176.532 176.300 -0.197 0.000 0.914 150 R CA 0.138 56.115 56.100 -0.205 0.000 1.060 150 R CB 0.356 30.498 30.300 -0.264 0.000 1.015 150 R HN 0.159 nan 8.270 nan 0.000 0.498 160 R N 0.929 121.416 120.500 -0.022 0.000 3.234 160 R HA 0.661 4.999 4.340 -0.004 0.000 0.223 160 R C -1.029 175.287 176.300 0.027 0.000 1.644 160 R CA -0.672 55.431 56.100 0.004 0.000 1.009 160 R CB -0.136 30.178 30.300 0.023 0.000 1.959 160 R HN 0.535 nan 8.270 nan 0.000 0.534 161 N N 0.498 119.234 118.700 0.060 0.000 2.790 161 N HA 0.267 5.004 4.740 -0.004 0.000 0.256 161 N C -1.344 174.243 175.510 0.129 0.000 1.409 161 N CA -0.346 52.753 53.050 0.082 0.000 0.799 161 N CB 0.151 38.681 38.487 0.071 0.000 1.170 161 N HN 0.487 nan 8.380 nan 0.000 0.507 162 L N 1.272 122.586 121.223 0.150 0.000 2.331 162 L HA 0.525 4.863 4.340 -0.004 0.000 0.278 162 L C 0.594 177.569 176.870 0.174 0.000 1.106 162 L CA -0.358 54.621 54.840 0.233 0.000 0.824 162 L CB 0.917 43.144 42.059 0.280 0.000 1.142 162 L HN 0.505 nan 8.230 nan 0.000 0.443 163 S N 2.268 118.038 115.700 0.118 0.000 2.587 163 S HA 0.754 5.222 4.470 -0.004 0.000 0.269 163 S C -1.220 173.248 174.600 -0.220 0.000 1.154 163 S CA -0.800 57.378 58.200 -0.037 0.000 0.824 163 S CB 1.941 65.112 63.200 -0.047 0.000 1.118 163 S HN 0.208 nan 8.310 nan 0.000 0.462 164 V N 1.361 121.131 119.914 -0.239 0.000 2.735 164 V HA 0.766 4.883 4.120 -0.004 0.000 0.310 164 V C -0.885 175.093 176.094 -0.194 0.000 1.061 164 V CA -0.650 61.467 62.300 -0.306 0.000 0.913 164 V CB 1.786 33.408 31.823 -0.334 0.000 1.005 164 V HN 0.882 nan 8.190 nan 0.000 0.428 165 V N 3.665 123.469 119.914 -0.183 0.000 2.483 165 V HA 0.503 4.621 4.120 -0.004 0.000 0.297 165 V C -0.530 175.493 176.094 -0.118 0.000 1.027 165 V CA -0.795 61.426 62.300 -0.130 0.000 0.855 165 V CB 1.920 33.673 31.823 -0.115 0.000 0.995 165 V HN 0.856 nan 8.190 nan 0.000 0.424 166 N N 4.090 122.730 118.700 -0.100 0.000 2.456 166 N HA 0.452 5.189 4.740 -0.004 0.000 0.288 166 N C -0.918 174.545 175.510 -0.078 0.000 1.059 166 N CA -0.580 52.414 53.050 -0.093 0.000 0.946 166 N CB 2.245 40.676 38.487 -0.093 0.000 1.150 166 N HN 0.412 nan 8.380 nan 0.000 0.479 167 L N 2.389 123.569 121.223 -0.072 0.000 2.261 167 L HA 0.285 4.623 4.340 -0.004 0.000 0.289 167 L C 0.581 177.409 176.870 -0.070 0.000 1.059 167 L CA -0.125 54.679 54.840 -0.060 0.000 0.816 167 L CB -0.003 42.028 42.059 -0.046 0.000 1.191 167 L HN 0.525 nan 8.230 nan 0.000 0.431 168 C N 2.481 121.736 119.300 -0.075 0.000 2.566 168 C HA 0.506 4.964 4.460 -0.004 0.000 0.401 168 C C 0.418 175.362 174.990 -0.077 0.000 2.232 168 C CA -0.451 58.509 59.018 -0.096 0.000 1.808 168 C CB 1.856 29.532 27.740 -0.107 0.000 2.068 168 C HN 0.754 nan 8.230 nan 0.000 0.441 169 D N -0.887 119.460 120.400 -0.088 0.000 2.386 169 D HA 0.385 5.022 4.640 -0.004 0.000 0.247 169 D C 0.343 176.606 176.300 -0.062 0.000 1.336 169 D CA -0.155 53.814 54.000 -0.052 0.000 0.976 169 D CB 1.410 42.218 40.800 0.012 0.000 1.257 169 D HN 0.560 nan 8.370 nan 0.000 0.570 170 A N 4.020 126.810 122.820 -0.051 0.000 2.024 170 A HA -0.159 4.159 4.320 -0.004 0.000 0.220 170 A C 1.712 179.277 177.584 -0.032 0.000 1.164 170 A CA 1.057 53.067 52.037 -0.046 0.000 0.643 170 A CB -0.251 18.728 19.000 -0.035 0.000 0.806 170 A HN 0.582 nan 8.150 nan 0.000 0.451 171 M N 0.392 119.982 119.600 -0.016 0.000 2.561 171 M HA -0.010 4.468 4.480 -0.004 0.000 0.238 171 M C 1.788 178.108 176.300 0.034 0.000 1.131 171 M CA 1.396 56.699 55.300 0.006 0.000 1.046 171 M CB -1.446 31.158 32.600 0.007 0.000 1.532 171 M HN 0.630 nan 8.290 nan 0.000 0.497 172 T N -2.953 111.614 114.554 0.021 0.000 3.113 172 T HA -0.061 4.287 4.350 -0.004 0.000 0.263 172 T C 1.140 175.925 174.700 0.142 0.000 1.143 172 T CA 0.776 62.919 62.100 0.072 0.000 1.090 172 T CB -0.144 68.702 68.868 -0.037 0.000 0.922 172 T HN 0.236 nan 8.240 nan 0.000 0.521 173 D N 1.124 121.564 120.400 0.066 0.000 2.347 173 D HA 0.120 4.758 4.640 -0.004 0.000 0.215 173 D C 0.537 176.887 176.300 0.082 0.000 0.976 173 D CA 0.502 54.559 54.000 0.094 0.000 0.884 173 D CB 0.204 41.029 40.800 0.040 0.000 0.915 173 D HN 0.445 nan 8.370 nan 0.000 0.526 174 L N 2.054 123.318 121.223 0.068 0.000 2.599 174 L HA 0.297 4.635 4.340 -0.004 0.000 0.241 174 L C -2.446 174.466 176.870 0.070 0.000 1.207 174 L CA -1.662 53.211 54.840 0.055 0.000 0.987 174 L CB 1.238 43.316 42.059 0.032 0.000 1.318 174 L HN -0.384 nan 8.230 nan 0.000 0.458 175 P HA -0.078 nan 4.420 nan 0.000 0.258 175 P C -0.166 177.195 177.300 0.101 0.000 1.187 175 P CA -0.194 62.975 63.100 0.114 0.000 0.767 175 P CB 0.340 32.102 31.700 0.103 0.000 0.770 176 L N 7.896 129.176 121.223 0.095 0.000 2.477 176 L HA 0.215 4.552 4.340 -0.004 0.000 0.272 176 L C -2.080 174.899 176.870 0.182 0.000 1.157 176 L CA -1.676 53.196 54.840 0.053 0.000 0.889 176 L CB -0.534 41.427 42.059 -0.164 0.000 1.158 176 L HN 0.294 nan 8.230 nan 0.000 0.473 177 P HA 0.156 nan 4.420 nan 0.000 0.263 177 P C 0.633 178.103 177.300 0.282 0.000 1.175 177 P CA 1.081 64.287 63.100 0.178 0.000 0.761 177 P CB 0.514 32.284 31.700 0.118 0.000 0.794 178 G N 1.540 110.458 108.800 0.196 0.000 2.179 178 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.260 178 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.260 178 G C 0.311 175.214 174.900 0.004 0.000 0.977 178 G CA -0.337 44.822 45.100 0.099 0.000 0.641 178 G HN 0.452 nan 8.290 nan 0.000 0.533 179 F N 0.293 120.264 119.950 0.035 0.000 2.855 179 F HA 0.403 4.928 4.527 -0.003 0.000 0.317 179 F C 2.125 177.985 175.800 0.100 0.000 1.169 179 F CA -0.336 57.692 58.000 0.046 0.000 1.299 179 F CB -0.413 38.621 39.000 0.057 0.000 0.962 179 F HN 0.238 nan 8.300 nan 0.000 0.506 180 C N -0.114 119.292 119.300 0.178 0.000 2.376 180 C HA -0.209 4.249 4.460 -0.004 0.000 0.275 180 C C 2.728 177.772 174.990 0.090 0.000 1.200 180 C CA 1.906 60.997 59.018 0.121 0.000 1.756 180 C CB -0.762 27.026 27.740 0.080 0.000 2.050 180 C HN 0.391 nan 8.230 nan 0.000 0.460 181 V N -0.286 119.670 119.914 0.070 0.000 2.343 181 V HA -0.210 3.908 4.120 -0.004 0.000 0.247 181 V C 2.031 178.031 176.094 -0.157 0.000 1.051 181 V CA 2.391 64.698 62.300 0.013 0.000 1.036 181 V CB -1.148 30.707 31.823 0.054 0.000 0.654 181 V HN 0.735 nan 8.190 nan 0.000 0.451 182 Y N 1.575 121.793 120.300 -0.137 0.000 2.181 182 Y HA -0.247 4.301 4.550 -0.004 0.000 0.288 182 Y C 2.608 178.472 175.900 -0.060 0.000 1.146 182 Y CA 2.262 60.294 58.100 -0.114 0.000 1.164 182 Y CB -0.674 37.839 38.460 0.088 0.000 0.982 182 Y HN 0.212 nan 8.280 nan 0.000 0.515 183 T N 1.270 115.832 114.554 0.013 0.000 2.746 183 T HA -0.236 4.112 4.350 -0.004 0.000 0.267 183 T C 1.916 176.601 174.700 -0.025 0.000 1.039 183 T CA 2.072 64.175 62.100 0.005 0.000 1.142 183 T CB -0.330 68.636 68.868 0.164 0.000 0.866 183 T HN 0.384 nan 8.240 nan 0.000 0.444 184 M N 0.844 120.386 119.600 -0.096 0.000 2.086 184 M HA -0.084 4.393 4.480 -0.004 0.000 0.261 184 M C 2.834 179.027 176.300 -0.177 0.000 1.067 184 M CA 1.698 56.960 55.300 -0.063 0.000 1.116 184 M CB -0.490 32.171 32.600 0.102 0.000 1.348 184 M HN 0.321 nan 8.290 nan 0.000 0.407 185 A N 0.309 122.754 122.820 -0.625 0.000 1.883 185 A HA -0.168 4.149 4.320 -0.004 0.000 0.217 185 A C 2.149 179.525 177.584 -0.347 0.000 1.186 185 A CA 1.547 53.171 52.037 -0.688 0.000 0.624 185 A CB -0.480 17.987 19.000 -0.888 0.000 0.822 185 A HN 0.278 nan 8.150 nan 0.000 0.444 186 K N -0.408 119.740 120.400 -0.420 0.000 2.097 186 K HA -0.129 4.188 4.320 -0.004 0.000 0.206 186 K C 1.827 178.302 176.600 -0.209 0.000 1.049 186 K CA 1.420 57.496 56.287 -0.352 0.000 0.933 186 K CB -0.656 31.541 32.500 -0.505 0.000 0.717 186 K HN 0.720 nan 8.250 nan 0.000 0.442 187 H N 0.103 119.067 119.070 -0.176 0.000 2.389 187 H HA -0.024 4.530 4.556 -0.003 0.000 0.299 187 H C 1.937 177.228 175.328 -0.060 0.000 1.081 187 H CA 1.292 57.285 56.048 -0.091 0.000 1.345 187 H CB 0.210 29.940 29.762 -0.053 0.000 1.393 187 H HN 0.200 nan 8.280 nan 0.000 0.520 188 A N 1.167 124.030 122.820 0.073 0.000 1.933 188 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 188 A C 2.436 180.014 177.584 -0.008 0.000 1.175 188 A CA 1.085 53.159 52.037 0.061 0.000 0.628 188 A CB -0.658 18.426 19.000 0.140 0.000 0.814 188 A HN 0.280 nan 8.150 nan 0.000 0.444 189 L N 0.157 121.344 121.223 -0.061 0.000 2.083 189 L HA -0.018 4.320 4.340 -0.004 0.000 0.209 189 L C 2.366 179.187 176.870 -0.081 0.000 1.083 189 L CA 2.205 56.994 54.840 -0.085 0.000 0.752 189 L CB -1.052 40.934 42.059 -0.122 0.000 0.899 189 L HN 0.300 nan 8.230 nan 0.000 0.433 190 G N -0.998 107.745 108.800 -0.095 0.000 2.446 190 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.217 190 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.217 190 G C 1.539 176.407 174.900 -0.054 0.000 1.168 190 G CA 0.591 45.635 45.100 -0.093 0.000 0.771 190 G HN 0.581 nan 8.290 nan 0.000 0.551 191 G N 0.707 109.490 108.800 -0.029 0.000 2.442 191 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.219 191 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.219 191 G C 1.754 176.641 174.900 -0.020 0.000 1.141 191 G CA 1.101 46.194 45.100 -0.012 0.000 0.763 191 G HN 0.446 nan 8.290 nan 0.000 0.554 192 L N 1.005 122.211 121.223 -0.028 0.000 2.141 192 L HA 0.043 4.381 4.340 -0.004 0.000 0.209 192 L C 2.786 179.632 176.870 -0.039 0.000 1.094 192 L CA 2.434 57.254 54.840 -0.032 0.000 0.763 192 L CB -0.932 41.101 42.059 -0.043 0.000 0.908 192 L HN 0.157 nan 8.230 nan 0.000 0.437 193 T N -0.312 114.213 114.554 -0.049 0.000 2.746 193 T HA -0.161 4.187 4.350 -0.004 0.000 0.267 193 T C 2.002 176.676 174.700 -0.044 0.000 1.039 193 T CA 1.735 63.803 62.100 -0.054 0.000 1.142 193 T CB -0.173 68.658 68.868 -0.061 0.000 0.866 193 T HN 0.394 nan 8.240 nan 0.000 0.444 194 R N 0.697 121.175 120.500 -0.037 0.000 2.075 194 R HA 0.220 4.558 4.340 -0.004 0.000 0.226 194 R C 2.913 179.197 176.300 -0.026 0.000 1.114 194 R CA 0.987 57.068 56.100 -0.031 0.000 0.972 194 R CB -0.439 29.846 30.300 -0.026 0.000 0.869 194 R HN 0.339 nan 8.270 nan 0.000 0.437 195 A N 1.548 124.356 122.820 -0.020 0.000 1.877 195 A HA -0.133 4.185 4.320 -0.004 0.000 0.216 195 A C 2.365 179.940 177.584 -0.014 0.000 1.186 195 A CA 1.857 53.886 52.037 -0.014 0.000 0.620 195 A CB -0.628 18.367 19.000 -0.008 0.000 0.822 195 A HN 0.386 nan 8.150 nan 0.000 0.443 196 A N -0.359 122.451 122.820 -0.016 0.000 1.930 196 A HA 0.244 4.562 4.320 -0.004 0.000 0.217 196 A C 2.492 180.065 177.584 -0.017 0.000 1.175 196 A CA 1.846 53.877 52.037 -0.010 0.000 0.627 196 A CB -0.976 18.017 19.000 -0.012 0.000 0.815 196 A HN 1.043 nan 8.150 nan 0.000 0.443 197 A N -0.285 122.517 122.820 -0.030 0.000 1.883 197 A HA -0.096 4.222 4.320 -0.004 0.000 0.217 197 A C 2.150 179.709 177.584 -0.042 0.000 1.186 197 A CA 1.877 53.890 52.037 -0.040 0.000 0.624 197 A CB -0.654 18.317 19.000 -0.048 0.000 0.822 197 A HN 0.661 nan 8.150 nan 0.000 0.444 198 L N -0.201 121.000 121.223 -0.037 0.000 2.005 198 L HA -0.088 4.250 4.340 -0.004 0.000 0.207 198 L C 2.276 179.126 176.870 -0.033 0.000 1.072 198 L CA 2.653 57.470 54.840 -0.038 0.000 0.744 198 L CB -0.724 41.318 42.059 -0.030 0.000 0.895 198 L HN 0.578 nan 8.230 nan 0.000 0.433 199 E N -1.133 119.055 120.200 -0.021 0.000 2.204 199 E HA -0.195 4.152 4.350 -0.004 0.000 0.195 199 E C 1.641 178.232 176.600 -0.015 0.000 0.990 199 E CA 0.839 57.230 56.400 -0.014 0.000 0.821 199 E CB 0.066 29.765 29.700 -0.001 0.000 0.750 199 E HN 0.355 nan 8.360 nan 0.000 0.477 200 L N -0.297 120.918 121.223 -0.013 0.000 2.585 200 L HA 0.234 4.572 4.340 -0.004 0.000 0.226 200 L C 1.870 178.716 176.870 -0.041 0.000 1.113 200 L CA 0.671 55.508 54.840 -0.005 0.000 0.876 200 L CB -0.302 41.776 42.059 0.031 0.000 1.072 200 L HN 0.086 nan 8.230 nan 0.000 0.468 201 A N 0.932 123.713 122.820 -0.064 0.000 1.917 201 A HA -0.138 4.180 4.320 -0.004 0.000 0.219 201 A C -0.011 177.465 177.584 -0.181 0.000 1.182 201 A CA 1.792 53.767 52.037 -0.103 0.000 0.633 201 A CB -1.720 17.220 19.000 -0.100 0.000 0.819 201 A HN 0.321 nan 8.150 nan 0.000 0.448 202 P HA -0.107 nan 4.420 nan 0.000 0.221 202 P C 0.957 178.066 177.300 -0.318 0.000 1.145 202 P CA 0.826 63.797 63.100 -0.216 0.000 0.795 202 P CB 0.043 31.678 31.700 -0.108 0.000 0.775 203 R N -1.889 118.490 120.500 -0.201 0.000 2.359 203 R HA 0.140 4.478 4.340 -0.004 0.000 0.231 203 R C -0.004 176.294 176.300 -0.003 0.000 0.913 203 R CA -0.085 55.966 56.100 -0.082 0.000 1.075 203 R CB -1.137 29.172 30.300 0.016 0.000 1.087 203 R HN 0.363 nan 8.270 nan 0.000 0.515 204 H N -0.730 118.357 119.070 0.028 0.000 2.958 204 H HA -0.142 4.411 4.556 -0.004 0.000 0.274 204 H C -0.325 175.033 175.328 0.050 0.000 1.184 204 H CA 0.763 56.829 56.048 0.030 0.000 1.143 204 H CB -1.780 28.001 29.762 0.032 0.000 1.297 204 H HN 0.190 nan 8.280 nan 0.000 0.356 205 I N 1.523 122.160 120.570 0.112 0.000 2.330 205 I HA 0.227 4.395 4.170 -0.004 0.000 0.289 205 I C 0.625 176.775 176.117 0.056 0.000 1.001 205 I CA -0.372 61.009 61.300 0.136 0.000 1.193 205 I CB 1.059 39.182 38.000 0.204 0.000 1.345 205 I HN 0.108 nan 8.210 nan 0.000 0.461 206 R N 4.751 125.270 120.500 0.032 0.000 2.490 206 R HA 0.624 4.962 4.340 -0.004 0.000 0.278 206 R C -0.959 175.313 176.300 -0.047 0.000 1.069 206 R CA -0.613 55.474 56.100 -0.022 0.000 1.080 206 R CB 1.610 31.888 30.300 -0.036 0.000 1.030 206 R HN 0.329 nan 8.270 nan 0.000 0.491 207 V N 3.530 123.407 119.914 -0.061 0.000 2.462 207 V HA 0.302 4.420 4.120 -0.004 0.000 0.288 207 V C -0.636 175.414 176.094 -0.073 0.000 1.020 207 V CA -0.829 61.424 62.300 -0.077 0.000 0.857 207 V CB 1.283 33.068 31.823 -0.064 0.000 1.013 207 V HN 0.794 nan 8.190 nan 0.000 0.431 208 N N 2.288 120.940 118.700 -0.080 0.000 2.701 208 N HA 0.915 5.653 4.740 -0.004 0.000 0.290 208 N C -0.652 174.819 175.510 -0.066 0.000 1.338 208 N CA -0.478 52.534 53.050 -0.063 0.000 0.799 208 N CB 2.646 41.100 38.487 -0.055 0.000 1.491 208 N HN 0.721 nan 8.380 nan 0.000 0.540 209 A N 0.003 122.794 122.820 -0.049 0.000 2.539 209 A HA 0.666 4.984 4.320 -0.004 0.000 0.296 209 A C -1.344 176.220 177.584 -0.033 0.000 1.073 209 A CA -0.511 51.495 52.037 -0.052 0.000 0.700 209 A CB 1.290 20.252 19.000 -0.062 0.000 1.296 209 A HN 0.268 nan 8.150 nan 0.000 0.405 210 V N 0.929 120.821 119.914 -0.036 0.000 2.448 210 V HA 0.695 4.813 4.120 -0.004 0.000 0.295 210 V C 0.214 176.286 176.094 -0.036 0.000 1.025 210 V CA -0.070 62.217 62.300 -0.022 0.000 0.859 210 V CB 1.545 33.359 31.823 -0.014 0.000 0.988 210 V HN 1.399 nan 8.190 nan 0.000 0.431 211 A N 7.491 130.290 122.820 -0.035 0.000 2.399 211 A HA 0.837 5.155 4.320 -0.004 0.000 0.327 211 A C -2.806 174.755 177.584 -0.039 0.000 1.367 211 A CA -1.621 50.389 52.037 -0.045 0.000 0.842 211 A CB 0.720 19.687 19.000 -0.055 0.000 1.142 211 A HN 0.597 nan 8.150 nan 0.000 0.495 212 P HA 0.354 nan 4.420 nan 0.000 0.274 212 P C 0.915 178.190 177.300 -0.042 0.000 1.237 212 P CA 0.087 63.163 63.100 -0.039 0.000 0.793 212 P CB 1.395 33.068 31.700 -0.045 0.000 0.977 213 G N 0.834 109.613 108.800 -0.035 0.000 2.593 213 G HA2 0.225 4.183 3.960 -0.004 0.000 0.212 213 G HA3 0.225 4.183 3.960 -0.004 0.000 0.212 213 G C -0.672 174.206 174.900 -0.037 0.000 1.934 213 G CA 0.149 45.231 45.100 -0.030 0.000 0.861 213 G HN 0.465 nan 8.290 nan 0.000 0.629 214 L N 1.204 122.415 121.223 -0.021 0.000 2.257 214 L HA 0.688 5.026 4.340 -0.004 0.000 0.290 214 L C 0.220 177.071 176.870 -0.030 0.000 1.044 214 L CA -0.095 54.734 54.840 -0.018 0.000 0.810 214 L CB 1.401 43.476 42.059 0.026 0.000 1.193 214 L HN 0.336 nan 8.230 nan 0.000 0.425 215 S N 3.719 119.386 115.700 -0.055 0.000 3.379 215 S HA 0.592 5.060 4.470 -0.004 0.000 0.273 215 S C -0.492 174.072 174.600 -0.060 0.000 1.027 215 S CA -0.800 57.370 58.200 -0.049 0.000 1.098 215 S CB 0.240 63.409 63.200 -0.051 0.000 1.317 215 S HN 0.535 nan 8.310 nan 0.000 0.715 216 L N 2.767 123.957 121.223 -0.054 0.000 2.737 216 L HA 0.003 4.340 4.340 -0.004 0.000 0.279 216 L C -0.297 176.526 176.870 -0.078 0.000 1.200 216 L CA 0.058 54.865 54.840 -0.055 0.000 0.952 216 L CB -0.775 41.259 42.059 -0.042 0.000 1.240 216 L HN 0.434 nan 8.230 nan 0.000 0.486 217 L N 5.635 126.809 121.223 -0.083 0.000 2.466 217 L HA 0.302 4.640 4.340 -0.004 0.000 0.257 217 L C -1.829 174.991 176.870 -0.083 0.000 1.189 217 L CA -1.729 53.040 54.840 -0.118 0.000 0.813 217 L CB -0.034 41.943 42.059 -0.137 0.000 1.118 217 L HN 0.396 nan 8.230 nan 0.000 0.471 218 P HA 0.058 nan 4.420 nan 0.000 0.271 218 P C -1.951 175.328 177.300 -0.035 0.000 1.226 218 P CA -1.006 62.072 63.100 -0.036 0.000 0.765 218 P CB 0.265 31.951 31.700 -0.023 0.000 0.835 219 P HA -0.213 nan 4.420 nan 0.000 0.218 219 P C 0.860 178.151 177.300 -0.015 0.000 1.148 219 P CA 1.433 64.521 63.100 -0.019 0.000 0.822 219 P CB -0.048 31.644 31.700 -0.014 0.000 0.784 220 A N -0.542 122.273 122.820 -0.009 0.000 2.167 220 A HA 0.059 4.377 4.320 -0.004 0.000 0.214 220 A C 1.504 179.083 177.584 -0.008 0.000 1.151 220 A CA -0.129 51.905 52.037 -0.006 0.000 0.735 220 A CB -0.996 18.005 19.000 0.000 0.000 0.802 220 A HN 0.247 nan 8.150 nan 0.000 0.467 221 M N 1.569 121.158 119.600 -0.018 0.000 2.269 221 M HA 0.194 4.672 4.480 -0.004 0.000 0.350 221 M C -2.542 173.753 176.300 -0.009 0.000 1.429 221 M CA -1.634 53.654 55.300 -0.021 0.000 1.063 221 M CB 0.394 32.956 32.600 -0.065 0.000 1.841 221 M HN -0.086 nan 8.290 nan 0.000 0.455 222 P HA -0.018 nan 4.420 nan 0.000 0.266 222 P C -0.269 177.043 177.300 0.020 0.000 1.195 222 P CA 0.157 63.266 63.100 0.015 0.000 0.768 222 P CB 0.506 32.220 31.700 0.024 0.000 0.838 223 Q N 1.648 121.457 119.800 0.016 0.000 2.152 223 Q HA -0.246 4.092 4.340 -0.004 0.000 0.206 223 Q C 1.573 177.593 176.000 0.034 0.000 0.985 223 Q CA 1.683 57.497 55.803 0.019 0.000 0.863 223 Q CB -0.193 28.553 28.738 0.013 0.000 0.904 223 Q HN 0.607 nan 8.270 nan 0.000 0.422 224 E N -0.022 120.199 120.200 0.035 0.000 2.058 224 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 224 E C 2.080 178.722 176.600 0.070 0.000 0.997 224 E CA 1.699 58.124 56.400 0.042 0.000 0.801 224 E CB -0.103 29.618 29.700 0.035 0.000 0.746 224 E HN 0.321 nan 8.360 nan 0.000 0.450 225 T N 1.273 115.880 114.554 0.089 0.000 2.708 225 T HA -0.185 4.163 4.350 -0.004 0.000 0.266 225 T C 1.879 176.723 174.700 0.240 0.000 1.037 225 T CA 1.200 63.401 62.100 0.167 0.000 1.146 225 T CB -0.225 68.735 68.868 0.153 0.000 0.865 225 T HN 0.194 nan 8.240 nan 0.000 0.435 226 Q N 0.428 120.295 119.800 0.112 0.000 2.096 226 Q HA -0.183 4.154 4.340 -0.004 0.000 0.204 226 Q C 2.444 178.523 176.000 0.132 0.000 0.982 226 Q CA 1.384 57.233 55.803 0.076 0.000 0.850 226 Q CB -0.200 28.544 28.738 0.010 0.000 0.901 226 Q HN 0.385 nan 8.270 nan 0.000 0.422 227 E N 1.039 121.297 120.200 0.097 0.000 2.077 227 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 227 E C 1.624 178.274 176.600 0.082 0.000 0.989 227 E CA 1.180 57.624 56.400 0.073 0.000 0.800 227 E CB 0.059 29.787 29.700 0.045 0.000 0.746 227 E HN 0.339 nan 8.360 nan 0.000 0.452 228 E N -1.043 119.215 120.200 0.097 0.000 2.118 228 E HA -0.213 4.134 4.350 -0.004 0.000 0.195 228 E C 1.869 178.466 176.600 -0.005 0.000 0.992 228 E CA 1.104 57.521 56.400 0.029 0.000 0.804 228 E CB -0.238 29.462 29.700 0.001 0.000 0.741 228 E HN 0.403 nan 8.360 nan 0.000 0.458 229 Y N 0.822 121.119 120.300 -0.005 0.000 2.220 229 Y HA -0.063 4.485 4.550 -0.004 0.000 0.291 229 Y C 2.431 178.324 175.900 -0.013 0.000 1.129 229 Y CA 0.990 59.084 58.100 -0.010 0.000 1.161 229 Y CB -0.059 38.394 38.460 -0.012 0.000 0.997 229 Y HN -0.095 nan 8.280 nan 0.000 0.522 230 R N -0.053 120.538 120.500 0.152 0.000 2.081 230 R HA -0.157 4.181 4.340 -0.004 0.000 0.235 230 R C 2.193 178.517 176.300 0.040 0.000 1.131 230 R CA 1.447 57.592 56.100 0.076 0.000 0.960 230 R CB -0.361 29.972 30.300 0.054 0.000 0.856 230 R HN 0.307 nan 8.270 nan 0.000 0.436 231 R N 0.823 121.340 120.500 0.028 0.000 2.193 231 R HA -0.087 4.251 4.340 -0.004 0.000 0.229 231 R C 1.902 178.199 176.300 -0.005 0.000 1.110 231 R CA 1.097 57.200 56.100 0.006 0.000 0.988 231 R CB -0.016 30.284 30.300 -0.001 0.000 0.871 231 R HN 0.186 nan 8.270 nan 0.000 0.458 232 K N 0.191 120.585 120.400 -0.011 0.000 2.365 232 K HA 0.006 4.324 4.320 -0.004 0.000 0.199 232 K C 0.177 176.772 176.600 -0.009 0.000 1.045 232 K CA 0.426 56.699 56.287 -0.024 0.000 0.962 232 K CB 0.307 32.778 32.500 -0.049 0.000 0.759 232 K HN -0.044 nan 8.250 nan 0.000 0.469 233 V N 3.094 123.010 119.914 0.003 0.000 2.439 233 V HA 0.017 4.134 4.120 -0.004 0.000 0.271 233 V C -1.656 174.436 176.094 -0.003 0.000 1.040 233 V CA -1.005 61.297 62.300 0.002 0.000 1.002 233 V CB 0.954 32.782 31.823 0.008 0.000 1.000 233 V HN 0.044 nan 8.190 nan 0.000 0.477 234 P HA -0.111 nan 4.420 nan 0.000 0.216 234 P C 0.423 177.719 177.300 -0.007 0.000 1.150 234 P CA 0.753 63.849 63.100 -0.007 0.000 0.837 234 P CB 0.203 31.898 31.700 -0.008 0.000 0.786 235 L N -0.650 120.569 121.223 -0.007 0.000 2.315 235 L HA 0.518 4.856 4.340 -0.004 0.000 0.278 235 L C 1.018 177.885 176.870 -0.005 0.000 1.088 235 L CA 0.279 55.114 54.840 -0.007 0.000 0.899 235 L CB -0.758 41.295 42.059 -0.010 0.000 1.277 235 L HN 0.274 nan 8.230 nan 0.000 0.431 236 G N 2.541 111.338 108.800 -0.004 0.000 2.176 236 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.253 236 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.253 236 G C 0.442 175.343 174.900 0.000 0.000 0.979 236 G CA 0.159 45.258 45.100 -0.003 0.000 0.641 236 G HN 0.663 nan 8.290 nan 0.000 0.530 237 Q N -0.974 118.827 119.800 0.002 0.000 2.439 237 Q HA -0.023 4.315 4.340 -0.004 0.000 0.325 237 Q C 0.289 176.296 176.000 0.011 0.000 1.372 237 Q CA 1.701 57.507 55.803 0.006 0.000 0.909 237 Q CB -1.656 27.085 28.738 0.005 0.000 1.167 237 Q HN 1.670 nan 8.270 nan 0.000 0.418 238 S N -0.931 114.775 115.700 0.010 0.000 2.570 238 S HA 0.542 5.009 4.470 -0.004 0.000 0.270 238 S C -1.075 173.531 174.600 0.009 0.000 1.149 238 S CA -0.737 57.470 58.200 0.010 0.000 0.837 238 S CB 1.256 64.458 63.200 0.004 0.000 1.124 238 S HN 0.312 nan 8.310 nan 0.000 0.465 239 E N 2.300 122.505 120.200 0.008 0.000 2.345 239 E HA 0.582 4.930 4.350 -0.004 0.000 0.259 239 E C 0.047 176.643 176.600 -0.007 0.000 1.117 239 E CA -0.611 55.789 56.400 0.001 0.000 0.913 239 E CB 1.041 30.736 29.700 -0.008 0.000 1.057 239 E HN 0.718 nan 8.360 nan 0.000 0.432 240 A N 1.786 124.599 122.820 -0.012 0.000 2.440 240 A HA 0.301 4.619 4.320 -0.004 0.000 0.251 240 A C 0.517 178.094 177.584 -0.013 0.000 1.089 240 A CA -0.012 52.017 52.037 -0.013 0.000 0.779 240 A CB -0.032 18.959 19.000 -0.016 0.000 1.022 240 A HN 0.713 nan 8.150 nan 0.000 0.492 241 S N 1.726 117.421 115.700 -0.008 0.000 2.614 241 S HA 0.484 4.952 4.470 -0.004 0.000 0.265 241 S C 1.287 175.885 174.600 -0.003 0.000 1.303 241 S CA -0.123 58.073 58.200 -0.006 0.000 1.000 241 S CB 1.180 64.379 63.200 -0.001 0.000 0.935 241 S HN 1.585 nan 8.310 nan 0.000 0.551 242 A N 1.561 124.382 122.820 0.002 0.000 1.933 242 A HA 0.137 4.455 4.320 -0.004 0.000 0.218 242 A C 2.362 179.956 177.584 0.017 0.000 1.175 242 A CA 1.760 53.803 52.037 0.011 0.000 0.628 242 A CB -1.645 17.369 19.000 0.023 0.000 0.814 242 A HN 1.354 nan 8.150 nan 0.000 0.444 243 A N -0.738 122.093 122.820 0.019 0.000 1.930 243 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 243 A C 2.093 179.686 177.584 0.015 0.000 1.175 243 A CA 1.576 53.626 52.037 0.022 0.000 0.627 243 A CB -0.485 18.528 19.000 0.022 0.000 0.815 243 A HN 0.659 nan 8.150 nan 0.000 0.443 244 Q N -0.715 119.090 119.800 0.007 0.000 2.167 244 Q HA -0.071 4.267 4.340 -0.004 0.000 0.202 244 Q C 1.866 177.868 176.000 0.003 0.000 0.970 244 Q CA 0.973 56.778 55.803 0.002 0.000 0.855 244 Q CB -0.170 28.565 28.738 -0.004 0.000 0.911 244 Q HN 0.582 nan 8.270 nan 0.000 0.438 245 I N 0.547 121.118 120.570 0.002 0.000 2.286 245 I HA -0.166 4.002 4.170 -0.004 0.000 0.245 245 I C 2.276 178.398 176.117 0.008 0.000 1.104 245 I CA 1.118 62.418 61.300 0.000 0.000 1.397 245 I CB -1.391 36.606 38.000 -0.006 0.000 1.072 245 I HN 0.095 nan 8.210 nan 0.000 0.417 246 A N 0.405 123.233 122.820 0.013 0.000 2.015 246 A HA -0.190 4.128 4.320 -0.004 0.000 0.219 246 A C 1.948 179.550 177.584 0.030 0.000 1.163 246 A CA 1.527 53.574 52.037 0.016 0.000 0.646 246 A CB -0.493 18.520 19.000 0.020 0.000 0.806 246 A HN 0.335 nan 8.150 nan 0.000 0.448 247 D N 0.374 120.792 120.400 0.031 0.000 2.104 247 D HA -0.106 4.532 4.640 -0.004 0.000 0.194 247 D C 2.288 178.633 176.300 0.074 0.000 0.994 247 D CA 1.669 55.695 54.000 0.044 0.000 0.830 247 D CB -0.456 40.357 40.800 0.022 0.000 0.959 247 D HN 0.409 nan 8.370 nan 0.000 0.452 248 A N 0.727 123.582 122.820 0.059 0.000 1.902 248 A HA -0.147 4.170 4.320 -0.004 0.000 0.217 248 A C 2.417 180.082 177.584 0.135 0.000 1.181 248 A CA 0.978 53.075 52.037 0.100 0.000 0.623 248 A CB -0.703 18.328 19.000 0.052 0.000 0.818 248 A HN 0.217 nan 8.150 nan 0.000 0.443 249 I N -0.421 120.185 120.570 0.062 0.000 2.252 249 I HA -0.250 3.918 4.170 -0.004 0.000 0.245 249 I C 2.976 179.100 176.117 0.012 0.000 1.102 249 I CA 0.950 62.260 61.300 0.017 0.000 1.385 249 I CB -0.394 37.593 38.000 -0.023 0.000 1.064 249 I HN 0.363 nan 8.210 nan 0.000 0.414 250 A N 0.978 123.826 122.820 0.045 0.000 1.908 250 A HA -0.277 4.041 4.320 -0.004 0.000 0.218 250 A C 2.245 179.884 177.584 0.092 0.000 1.181 250 A CA 1.626 53.696 52.037 0.055 0.000 0.627 250 A CB -1.015 18.035 19.000 0.083 0.000 0.818 250 A HN 0.481 nan 8.150 nan 0.000 0.445 251 F N 0.617 120.570 119.950 0.006 0.000 2.134 251 F HA -0.130 4.394 4.527 -0.006 0.000 0.299 251 F C 1.801 177.608 175.800 0.012 0.000 1.097 251 F CA 1.732 59.740 58.000 0.014 0.000 1.264 251 F CB -0.331 38.673 39.000 0.008 0.000 1.001 251 F HN 0.132 nan 8.300 nan 0.000 0.479 252 L N 0.192 121.279 121.223 -0.226 0.000 2.201 252 L HA -0.134 4.204 4.340 -0.004 0.000 0.212 252 L C 2.387 179.103 176.870 -0.257 0.000 1.105 252 L CA 1.148 55.785 54.840 -0.338 0.000 0.775 252 L CB -0.681 41.317 42.059 -0.103 0.000 0.913 252 L HN 0.305 nan 8.230 nan 0.000 0.440 253 V N -4.078 115.739 119.914 -0.163 0.000 3.235 253 V HA 0.071 4.189 4.120 -0.004 0.000 0.259 253 V C 1.488 177.561 176.094 -0.035 0.000 1.133 253 V CA 0.265 62.503 62.300 -0.104 0.000 1.128 253 V CB -0.474 31.262 31.823 -0.145 0.000 0.757 253 V HN 0.389 nan 8.190 nan 0.000 0.469 254 S N 0.306 115.960 115.700 -0.076 0.000 2.617 254 S HA 0.252 4.719 4.470 -0.004 0.000 0.259 254 S C 0.940 175.499 174.600 -0.069 0.000 1.301 254 S CA 0.142 58.328 58.200 -0.023 0.000 0.984 254 S CB 1.084 64.283 63.200 -0.002 0.000 0.954 254 S HN 0.288 nan 8.310 nan 0.000 0.572 255 K N 0.325 120.714 120.400 -0.018 0.000 2.211 255 K HA 0.015 4.333 4.320 -0.004 0.000 0.203 255 K C 1.068 177.653 176.600 -0.025 0.000 1.050 255 K CA 1.318 57.597 56.287 -0.013 0.000 0.945 255 K CB -0.568 31.936 32.500 0.006 0.000 0.732 255 K HN 0.662 nan 8.250 nan 0.000 0.451 256 D N -0.796 119.585 120.400 -0.030 0.000 2.378 256 D HA -0.043 4.595 4.640 -0.004 0.000 0.222 256 D C 0.373 176.616 176.300 -0.096 0.000 0.980 256 D CA 0.837 54.851 54.000 0.024 0.000 0.907 256 D CB 0.257 41.170 40.800 0.189 0.000 0.899 256 D HN 0.235 nan 8.370 nan 0.000 0.527 257 A N -0.431 122.204 122.820 -0.309 0.000 2.606 257 A HA 0.470 4.788 4.320 -0.004 0.000 0.290 257 A C 1.963 179.470 177.584 -0.129 0.000 1.174 257 A CA 0.097 51.909 52.037 -0.375 0.000 0.958 257 A CB 0.020 18.541 19.000 -0.798 0.000 1.194 257 A HN 0.163 nan 8.150 nan 0.000 0.526 258 G N -1.289 107.490 108.800 -0.035 0.000 2.501 258 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.220 258 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.220 258 G C 0.992 175.956 174.900 0.108 0.000 1.114 258 G CA 1.383 46.502 45.100 0.032 0.000 0.757 258 G HN 0.590 nan 8.290 nan 0.000 0.559 259 Y N 0.194 120.483 120.300 -0.017 0.000 2.467 259 Y HA 0.463 5.016 4.550 0.004 0.000 0.250 259 Y C 0.751 176.649 175.900 -0.003 0.000 1.155 259 Y CA -1.209 56.892 58.100 0.002 0.000 1.249 259 Y CB 0.433 38.901 38.460 0.014 0.000 1.146 259 Y HN -0.032 nan 8.280 nan 0.000 0.524 260 I N 1.189 121.778 120.570 0.031 0.000 2.312 260 I HA 0.255 4.423 4.170 -0.004 0.000 0.291 260 I C 0.067 176.142 176.117 -0.070 0.000 1.031 260 I CA -0.001 61.291 61.300 -0.015 0.000 1.293 260 I CB 1.087 39.089 38.000 0.004 0.000 1.403 260 I HN -0.046 nan 8.210 nan 0.000 0.484 261 T N 3.592 118.094 114.554 -0.087 0.000 2.982 261 T HA 0.535 4.883 4.350 -0.004 0.000 0.321 261 T C 0.385 175.044 174.700 -0.068 0.000 1.229 261 T CA 0.309 62.359 62.100 -0.083 0.000 1.044 261 T CB 1.453 70.260 68.868 -0.102 0.000 1.184 261 T HN 0.938 nan 8.240 nan 0.000 0.477 262 G N 2.436 111.203 108.800 -0.055 0.000 2.179 262 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.260 262 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.260 262 G C 0.315 175.195 174.900 -0.033 0.000 0.977 262 G CA 0.866 45.939 45.100 -0.045 0.000 0.641 262 G HN 1.440 nan 8.290 nan 0.000 0.533 263 T N -0.722 113.818 114.554 -0.024 0.000 2.867 263 T HA 0.646 4.994 4.350 -0.004 0.000 0.282 263 T C -0.016 174.679 174.700 -0.009 0.000 1.000 263 T CA 0.518 62.614 62.100 -0.007 0.000 1.042 263 T CB 1.918 70.797 68.868 0.019 0.000 0.973 263 T HN 0.316 nan 8.240 nan 0.000 0.465 264 T N 5.219 119.766 114.554 -0.011 0.000 2.770 264 T HA 0.406 4.754 4.350 -0.004 0.000 0.297 264 T C -0.410 174.288 174.700 -0.003 0.000 0.997 264 T CA -0.567 61.521 62.100 -0.019 0.000 0.949 264 T CB 0.605 69.450 68.868 -0.039 0.000 0.941 264 T HN 0.619 nan 8.240 nan 0.000 0.457 265 L N 4.665 125.894 121.223 0.010 0.000 2.295 265 L HA 0.409 4.747 4.340 -0.004 0.000 0.288 265 L C 0.353 177.223 176.870 0.000 0.000 1.079 265 L CA -0.276 54.577 54.840 0.022 0.000 0.830 265 L CB 0.147 42.244 42.059 0.064 0.000 1.200 265 L HN 0.448 nan 8.230 nan 0.000 0.438 266 K N 4.248 124.643 120.400 -0.009 0.000 2.322 266 K HA 0.437 4.755 4.320 -0.004 0.000 0.283 266 K C -1.263 175.326 176.600 -0.018 0.000 1.042 266 K CA -0.425 55.851 56.287 -0.018 0.000 0.958 266 K CB 0.749 33.237 32.500 -0.020 0.000 0.984 266 K HN 0.520 nan 8.250 nan 0.000 0.473 267 V N 5.698 125.600 119.914 -0.020 0.000 2.383 267 V HA 0.090 4.208 4.120 -0.004 0.000 0.264 267 V C -0.435 175.646 176.094 -0.021 0.000 1.001 267 V CA -0.608 61.679 62.300 -0.021 0.000 0.828 267 V CB 0.744 32.556 31.823 -0.018 0.000 1.069 267 V HN 0.981 nan 8.190 nan 0.000 0.451 268 D N 1.758 122.146 120.400 -0.020 0.000 2.527 268 D HA 0.145 4.783 4.640 -0.004 0.000 0.224 268 D C 1.347 177.639 176.300 -0.013 0.000 1.217 268 D CA 0.384 54.374 54.000 -0.017 0.000 0.819 268 D CB 0.807 41.596 40.800 -0.017 0.000 1.061 268 D HN 0.661 nan 8.370 nan 0.000 0.515 269 G N 0.753 109.544 108.800 -0.015 0.000 2.296 269 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.282 269 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.282 269 G C 1.264 176.158 174.900 -0.011 0.000 1.014 269 G CA 0.739 45.832 45.100 -0.012 0.000 0.812 269 G HN 1.412 nan 8.290 nan 0.000 0.508 270 G N -1.870 106.923 108.800 -0.012 0.000 2.148 270 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.254 270 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.254 270 G C 1.169 176.064 174.900 -0.009 0.000 0.981 270 G CA 1.030 46.124 45.100 -0.011 0.000 0.670 270 G HN 1.584 nan 8.290 nan 0.000 0.528 271 L N 0.712 121.930 121.223 -0.009 0.000 2.042 271 L HA 0.174 4.512 4.340 -0.004 0.000 0.210 271 L C 2.467 179.333 176.870 -0.008 0.000 1.076 271 L CA 2.560 57.396 54.840 -0.007 0.000 0.749 271 L CB -0.352 41.704 42.059 -0.004 0.000 0.893 271 L HN 0.470 nan 8.230 nan 0.000 0.432 272 I N -1.173 119.392 120.570 -0.008 0.000 2.916 272 I HA -0.227 3.941 4.170 -0.004 0.000 0.267 272 I C 1.414 177.528 176.117 -0.005 0.000 1.263 272 I CA 0.542 61.838 61.300 -0.006 0.000 1.471 272 I CB 0.119 38.114 38.000 -0.008 0.000 1.089 272 I HN 0.274 nan 8.210 nan 0.000 0.468 273 L N 0.810 122.029 121.223 -0.007 0.000 2.492 273 L HA 0.226 4.564 4.340 -0.004 0.000 0.223 273 L C 1.311 178.177 176.870 -0.006 0.000 1.132 273 L CA 0.401 55.237 54.840 -0.006 0.000 0.850 273 L CB -1.338 40.717 42.059 -0.007 0.000 0.966 273 L HN 0.106 nan 8.230 nan 0.000 0.454 274 A N 0.404 123.220 122.820 -0.008 0.000 2.354 274 A HA 0.497 4.815 4.320 -0.004 0.000 0.269 274 A C 0.385 177.964 177.584 -0.009 0.000 1.109 274 A CA -0.439 51.592 52.037 -0.010 0.000 0.800 274 A CB 0.309 19.301 19.000 -0.013 0.000 1.045 274 A HN 0.179 nan 8.150 nan 0.000 0.489 275 R N 1.207 121.701 120.500 -0.009 0.000 2.573 275 R HA 0.595 4.933 4.340 -0.004 0.000 0.272 275 R C 0.374 176.666 176.300 -0.012 0.000 1.009 275 R CA -0.093 56.002 56.100 -0.008 0.000 1.059 275 R CB 1.240 31.536 30.300 -0.006 0.000 1.112 275 R HN 0.785 nan 8.270 nan 0.000 0.517 276 A N 0.000 122.813 122.820 -0.011 0.000 2.254 276 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 276 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 276 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486