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 2x1s_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSXSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.214 63.200 0.024 0.000 0.593 3 K N 4.331 124.745 120.400 0.025 0.000 2.414 3 K HA 0.280 4.601 4.320 0.002 0.000 0.272 3 K C -1.873 174.760 176.600 0.055 0.000 0.993 3 K CA -1.043 55.261 56.287 0.028 0.000 0.964 3 K CB 0.095 32.607 32.500 0.019 0.000 0.925 3 K HN 0.474 nan 8.250 nan 0.000 0.487 4 P HA -0.072 nan 4.420 nan 0.000 0.274 4 P C -0.873 176.486 177.300 0.099 0.000 1.260 4 P CA -0.387 62.757 63.100 0.074 0.000 0.793 4 P CB 0.408 32.153 31.700 0.076 0.000 1.048 5 Q N 1.302 121.161 119.800 0.098 0.000 2.269 5 Q HA 0.048 4.389 4.340 0.002 0.000 0.300 5 Q C -1.910 174.162 176.000 0.121 0.000 1.070 5 Q CA -1.081 54.785 55.803 0.105 0.000 0.957 5 Q CB 0.005 28.799 28.738 0.093 0.000 1.131 5 Q HN 0.255 nan 8.270 nan 0.000 0.377 6 P HA 0.255 nan 4.420 nan 0.000 0.276 6 P C -0.753 176.585 177.300 0.063 0.000 1.252 6 P CA -0.094 63.091 63.100 0.142 0.000 0.802 6 P CB 0.936 32.740 31.700 0.173 0.000 1.035 7 I N 0.276 120.880 120.570 0.058 0.000 2.545 7 I HA 0.523 4.694 4.170 0.002 0.000 0.292 7 I C -0.293 175.829 176.117 0.009 0.000 1.040 7 I CA -1.009 60.296 61.300 0.008 0.000 1.068 7 I CB 2.174 40.217 38.000 0.071 0.000 1.251 7 I HN 0.299 nan 8.210 nan 0.000 0.424 8 A N 5.022 127.814 122.820 -0.048 0.000 2.285 8 A HA 0.885 5.206 4.320 0.002 0.000 0.310 8 A C -0.580 177.125 177.584 0.203 0.000 1.266 8 A CA -0.454 51.623 52.037 0.066 0.000 0.832 8 A CB 1.018 19.916 19.000 -0.169 0.000 1.163 8 A HN 0.765 nan 8.150 nan 0.000 0.499 9 A N 1.880 124.860 122.820 0.266 0.000 2.342 9 A HA 0.851 5.172 4.320 0.002 0.000 0.323 9 A C 0.039 177.582 177.584 -0.068 0.000 1.125 9 A CA 0.010 52.095 52.037 0.080 0.000 0.785 9 A CB 1.198 20.219 19.000 0.036 0.000 1.221 9 A HN 2.079 nan 8.150 nan 0.000 0.463 10 A N 2.030 124.574 122.820 -0.460 0.000 2.318 10 A HA 0.668 4.989 4.320 0.002 0.000 0.324 10 A C -0.432 177.009 177.584 -0.238 0.000 1.170 10 A CA -0.632 51.030 52.037 -0.625 0.000 0.810 10 A CB 0.524 18.811 19.000 -1.188 0.000 1.198 10 A HN 0.810 nan 8.150 nan 0.000 0.484 11 N N 1.637 120.246 118.700 -0.151 0.000 2.511 11 N HA 0.306 5.047 4.740 0.002 0.000 0.249 11 N C -0.912 174.574 175.510 -0.041 0.000 0.971 11 N CA -0.374 52.622 53.050 -0.090 0.000 0.938 11 N CB 0.429 38.817 38.487 -0.166 0.000 1.131 11 N HN 0.683 nan 8.380 nan 0.000 0.505 12 W N 4.948 126.181 121.300 -0.111 0.000 2.257 12 W HA 0.144 4.805 4.660 0.001 0.000 0.337 12 W C 0.311 176.788 176.519 -0.071 0.000 1.321 12 W CA 0.321 57.625 57.345 -0.069 0.000 1.267 12 W CB 0.478 29.924 29.460 -0.024 0.000 1.187 12 W HN 0.378 nan 8.180 nan 0.000 0.565 18 P HA 0.307 nan 4.420 nan 0.000 0.235 18 P C -0.505 176.782 177.300 -0.022 0.000 1.177 18 P CA 0.347 63.432 63.100 -0.025 0.000 0.785 18 P CB 0.018 31.704 31.700 -0.023 0.000 0.885 19 D N -0.366 120.017 120.400 -0.029 0.000 2.294 19 D HA 0.122 4.763 4.640 0.002 0.000 0.250 19 D C -0.018 176.263 176.300 -0.032 0.000 1.058 19 D CA -0.162 53.818 54.000 -0.034 0.000 0.950 19 D CB 1.303 42.077 40.800 -0.044 0.000 1.158 19 D HN -0.125 nan 8.370 nan 0.000 0.453 20 S N 1.002 116.675 115.700 -0.044 0.000 2.474 20 S HA 0.028 4.499 4.470 0.002 0.000 0.276 20 S C 1.079 175.633 174.600 -0.077 0.000 1.227 20 S CA -0.724 57.446 58.200 -0.050 0.000 1.050 20 S CB 0.447 63.617 63.200 -0.051 0.000 0.939 20 S HN 0.390 nan 8.310 nan 0.000 0.490 21 L N 6.144 127.321 121.223 -0.077 0.000 2.012 21 L HA -0.053 4.288 4.340 0.002 0.000 0.210 21 L C 2.617 179.408 176.870 -0.131 0.000 1.073 21 L CA 2.746 57.525 54.840 -0.102 0.000 0.748 21 L CB -1.319 40.644 42.059 -0.160 0.000 0.891 21 L HN 0.939 nan 8.230 nan 0.000 0.431 22 S N -1.452 114.179 115.700 -0.114 0.000 2.382 22 S HA -0.218 4.253 4.470 0.002 0.000 0.228 22 S C 1.824 176.350 174.600 -0.124 0.000 1.027 22 S CA 1.298 59.435 58.200 -0.104 0.000 0.991 22 S CB -0.739 62.417 63.200 -0.072 0.000 0.823 22 S HN 0.651 nan 8.310 nan 0.000 0.469 23 E N 1.089 121.217 120.200 -0.121 0.000 2.106 23 E HA 0.002 4.353 4.350 0.002 0.000 0.192 23 E C 2.083 178.555 176.600 -0.213 0.000 0.984 23 E CA 1.180 57.501 56.400 -0.132 0.000 0.806 23 E CB -0.329 29.313 29.700 -0.098 0.000 0.750 23 E HN 0.531 nan 8.360 nan 0.000 0.458 24 L N 0.586 121.640 121.223 -0.282 0.000 2.056 24 L HA -0.184 4.157 4.340 0.002 0.000 0.207 24 L C 2.417 178.802 176.870 -0.809 0.000 1.078 24 L CA 0.882 55.393 54.840 -0.549 0.000 0.749 24 L CB -0.329 41.429 42.059 -0.502 0.000 0.901 24 L HN 0.160 nan 8.230 nan 0.000 0.433 25 I N -0.093 120.201 120.570 -0.460 0.000 2.208 25 I HA -0.332 3.839 4.170 0.002 0.000 0.245 25 I C 2.154 178.140 176.117 -0.219 0.000 1.097 25 I CA 1.280 62.407 61.300 -0.287 0.000 1.363 25 I CB -0.411 37.512 38.000 -0.129 0.000 1.051 25 I HN 0.287 nan 8.210 nan 0.000 0.413 26 D N 0.641 120.930 120.400 -0.185 0.000 2.104 26 D HA -0.211 4.430 4.640 0.002 0.000 0.194 26 D C 2.018 178.250 176.300 -0.113 0.000 0.994 26 D CA 1.246 55.174 54.000 -0.120 0.000 0.830 26 D CB -0.473 40.268 40.800 -0.098 0.000 0.959 26 D HN 0.188 nan 8.370 nan 0.000 0.452 27 L N 0.267 121.381 121.223 -0.180 0.000 2.013 27 L HA -0.200 4.141 4.340 0.002 0.000 0.212 27 L C 2.111 179.002 176.870 0.035 0.000 1.073 27 L CA 1.621 56.398 54.840 -0.104 0.000 0.753 27 L CB -0.665 41.292 42.059 -0.170 0.000 0.890 27 L HN -0.113 nan 8.230 nan 0.000 0.432 28 F N 0.217 120.108 119.950 -0.099 0.000 2.134 28 F HA -0.169 4.359 4.527 0.002 0.000 0.299 28 F C 2.460 178.119 175.800 -0.235 0.000 1.097 28 F CA 1.112 58.967 58.000 -0.242 0.000 1.264 28 F CB -1.661 37.032 39.000 -0.512 0.000 1.001 28 F HN 0.244 nan 8.300 nan 0.000 0.479 29 N N 0.089 118.794 118.700 0.008 0.000 2.205 29 N HA -0.153 4.588 4.740 0.002 0.000 0.186 29 N C 1.950 177.522 175.510 0.103 0.000 1.015 29 N CA 1.557 54.634 53.050 0.046 0.000 0.862 29 N CB -0.621 37.856 38.487 -0.017 0.000 0.986 29 N HN 0.335 nan 8.380 nan 0.000 0.429 30 S N -1.340 114.407 115.700 0.078 0.000 2.558 30 S HA 0.087 4.558 4.470 0.002 0.000 0.217 30 S C 0.678 175.345 174.600 0.111 0.000 0.975 30 S CA -0.213 58.027 58.200 0.067 0.000 0.912 30 S CB -0.189 63.032 63.200 0.034 0.000 0.776 30 S HN -0.008 nan 8.310 nan 0.000 0.526 31 T N 2.946 117.609 114.554 0.181 0.000 2.869 31 T HA 0.388 4.739 4.350 0.002 0.000 0.295 31 T C -0.227 174.621 174.700 0.246 0.000 0.987 31 T CA -0.200 62.008 62.100 0.179 0.000 1.109 31 T CB 1.304 70.269 68.868 0.161 0.000 0.932 31 T HN 0.208 nan 8.240 nan 0.000 0.518 32 S N 2.846 118.640 115.700 0.158 0.000 2.452 32 S HA 0.497 4.968 4.470 0.002 0.000 0.284 32 S C -0.124 174.554 174.600 0.130 0.000 1.171 32 S CA -0.616 57.674 58.200 0.149 0.000 1.064 32 S CB 0.009 63.260 63.200 0.085 0.000 0.967 32 S HN 0.483 nan 8.310 nan 0.000 0.484 33 I N 3.482 124.142 120.570 0.150 0.000 2.439 33 I HA 0.354 4.525 4.170 0.002 0.000 0.285 33 I C 0.259 176.401 176.117 0.043 0.000 1.021 33 I CA -0.444 60.890 61.300 0.056 0.000 1.091 33 I CB 1.672 39.654 38.000 -0.030 0.000 1.242 33 I HN 0.530 nan 8.210 nan 0.000 0.439 34 N N 4.060 122.801 118.700 0.068 0.000 2.205 34 N HA 0.062 4.803 4.740 0.002 0.000 0.201 34 N C -0.018 175.557 175.510 0.108 0.000 1.128 34 N CA 0.129 53.227 53.050 0.081 0.000 0.867 34 N CB 0.441 38.980 38.487 0.087 0.000 0.996 34 N HN 0.650 nan 8.380 nan 0.000 0.503 35 H N -1.171 117.894 119.070 -0.009 0.000 2.737 35 H HA 0.307 4.863 4.556 0.001 0.000 0.358 35 H C -1.034 174.283 175.328 -0.019 0.000 1.187 35 H CA -0.556 55.483 56.048 -0.016 0.000 1.221 35 H CB 1.049 30.791 29.762 -0.033 0.000 1.799 35 H HN -0.249 nan 8.280 nan 0.000 0.568 36 D N 1.312 121.715 120.400 0.006 0.000 2.348 36 D HA 0.230 4.871 4.640 0.002 0.000 0.259 36 D C -0.865 175.374 176.300 -0.102 0.000 1.296 36 D CA 0.121 54.093 54.000 -0.046 0.000 0.931 36 D CB -0.192 40.628 40.800 0.033 0.000 1.067 36 D HN 0.379 nan 8.370 nan 0.000 0.503 37 V N 4.030 123.796 119.914 -0.246 0.000 2.733 37 V HA 0.318 4.439 4.120 0.002 0.000 0.306 37 V C -1.234 174.724 176.094 -0.228 0.000 1.084 37 V CA -0.831 61.335 62.300 -0.224 0.000 0.905 37 V CB 2.138 33.752 31.823 -0.348 0.000 1.010 37 V HN 0.460 nan 8.190 nan 0.000 0.424 38 Q N 5.179 124.877 119.800 -0.170 0.000 2.314 38 Q HA 0.461 4.802 4.340 0.002 0.000 0.257 38 Q C -0.823 174.949 176.000 -0.381 0.000 0.975 38 Q CA 0.089 55.752 55.803 -0.234 0.000 0.933 38 Q CB 0.678 29.327 28.738 -0.148 0.000 1.195 38 Q HN 0.895 nan 8.270 nan 0.000 0.426 39 C N 3.718 122.679 119.300 -0.566 0.000 2.350 39 C HA 0.778 5.239 4.460 0.002 0.000 0.348 39 C C -0.483 174.101 174.990 -0.676 0.000 1.260 39 C CA -0.815 57.729 59.018 -0.791 0.000 1.966 39 C CB 0.607 27.322 27.740 -1.708 0.000 2.380 39 C HN 0.660 nan 8.230 nan 0.000 0.535 40 V N 3.635 123.281 119.914 -0.447 0.000 2.577 40 V HA 0.444 4.565 4.120 0.002 0.000 0.303 40 V C -0.511 175.482 176.094 -0.169 0.000 1.042 40 V CA -0.445 61.638 62.300 -0.362 0.000 0.872 40 V CB 1.821 33.385 31.823 -0.432 0.000 0.998 40 V HN 0.654 nan 8.190 nan 0.000 0.423 41 V N 4.221 124.109 119.914 -0.044 0.000 2.313 41 V HA 0.638 4.759 4.120 0.002 0.000 0.278 41 V C 0.556 176.667 176.094 0.029 0.000 1.017 41 V CA -0.476 61.836 62.300 0.019 0.000 0.823 41 V CB 1.483 33.405 31.823 0.166 0.000 1.010 41 V HN 0.987 nan 8.190 nan 0.000 0.443 42 A N 4.503 127.333 122.820 0.015 0.000 2.309 42 A HA 0.743 5.064 4.320 0.002 0.000 0.290 42 A C 0.349 177.991 177.584 0.096 0.000 1.206 42 A CA -0.156 51.914 52.037 0.056 0.000 0.850 42 A CB 0.341 19.364 19.000 0.039 0.000 1.118 42 A HN 0.728 nan 8.150 nan 0.000 0.523 43 S N 1.013 116.752 115.700 0.065 0.000 2.536 43 S HA 0.595 5.066 4.470 0.002 0.000 0.298 43 S C 0.148 174.709 174.600 -0.065 0.000 1.083 43 S CA -0.540 57.654 58.200 -0.010 0.000 0.995 43 S CB 1.676 64.851 63.200 -0.042 0.000 1.058 43 S HN 0.839 nan 8.310 nan 0.000 0.488 44 T N 0.626 115.024 114.554 -0.259 0.000 2.882 44 T HA 0.308 4.659 4.350 0.002 0.000 0.287 44 T C 1.062 175.627 174.700 -0.224 0.000 1.014 44 T CA -0.521 61.433 62.100 -0.245 0.000 1.049 44 T CB -0.018 68.533 68.868 -0.529 0.000 1.001 44 T HN 0.470 nan 8.240 nan 0.000 0.525 45 F N 3.721 123.528 119.950 -0.238 0.000 2.063 45 F HA -0.182 4.346 4.527 0.001 0.000 0.298 45 F C 2.307 177.941 175.800 -0.277 0.000 1.109 45 F CA 2.642 60.512 58.000 -0.217 0.000 1.212 45 F CB -0.555 38.335 39.000 -0.183 0.000 0.973 45 F HN 0.467 nan 8.300 nan 0.000 0.480 46 V N -2.612 117.176 119.914 -0.210 0.000 2.867 46 V HA -0.220 3.901 4.120 0.002 0.000 0.260 46 V C 1.557 177.339 176.094 -0.520 0.000 1.099 46 V CA 2.076 64.159 62.300 -0.363 0.000 1.122 46 V CB -1.035 30.531 31.823 -0.429 0.000 0.708 46 V HN 0.462 nan 8.190 nan 0.000 0.490 47 H N -1.187 117.682 119.070 -0.334 0.000 2.652 47 H HA 0.363 4.920 4.556 0.001 0.000 0.274 47 H C 1.783 176.968 175.328 -0.239 0.000 1.021 47 H CA -0.046 55.819 56.048 -0.306 0.000 1.187 47 H CB 0.880 30.374 29.762 -0.446 0.000 1.505 47 H HN 0.317 nan 8.280 nan 0.000 0.530 48 L N 1.271 122.375 121.223 -0.199 0.000 2.012 48 L HA -0.096 4.245 4.340 0.002 0.000 0.210 48 L C 2.511 179.405 176.870 0.040 0.000 1.073 48 L CA 1.810 56.578 54.840 -0.120 0.000 0.748 48 L CB -1.049 40.818 42.059 -0.320 0.000 0.891 48 L HN 0.209 nan 8.230 nan 0.000 0.431 49 A N -1.314 121.488 122.820 -0.030 0.000 1.902 49 A HA -0.247 4.074 4.320 0.002 0.000 0.217 49 A C 2.313 179.946 177.584 0.081 0.000 1.181 49 A CA 1.998 54.115 52.037 0.134 0.000 0.623 49 A CB -0.589 18.426 19.000 0.025 0.000 0.818 49 A HN 0.438 nan 8.150 nan 0.000 0.443 50 M N -0.090 119.526 119.600 0.027 0.000 2.099 50 M HA -0.122 4.359 4.480 0.002 0.000 0.262 50 M C 1.989 178.294 176.300 0.008 0.000 1.067 50 M CA 2.439 57.749 55.300 0.016 0.000 1.124 50 M CB -1.211 31.398 32.600 0.016 0.000 1.353 50 M HN 0.440 nan 8.290 nan 0.000 0.410 51 T N 0.611 115.171 114.554 0.009 0.000 2.746 51 T HA -0.163 4.188 4.350 0.002 0.000 0.267 51 T C 1.690 176.400 174.700 0.016 0.000 1.039 51 T CA 1.862 63.967 62.100 0.008 0.000 1.142 51 T CB -0.273 68.603 68.868 0.014 0.000 0.866 51 T HN 0.284 nan 8.240 nan 0.000 0.444 52 K N 1.768 122.186 120.400 0.029 0.000 2.103 52 K HA -0.095 4.226 4.320 0.002 0.000 0.207 52 K C 2.439 179.015 176.600 -0.040 0.000 1.048 52 K CA 2.048 58.323 56.287 -0.019 0.000 0.930 52 K CB -0.525 31.930 32.500 -0.075 0.000 0.716 52 K HN 0.463 nan 8.250 nan 0.000 0.444 53 E N 0.781 120.969 120.200 -0.019 0.000 2.112 53 E HA -0.066 4.284 4.350 0.002 0.000 0.190 53 E C 1.959 178.544 176.600 -0.024 0.000 0.979 53 E CA 1.191 57.576 56.400 -0.025 0.000 0.814 53 E CB -0.385 29.309 29.700 -0.010 0.000 0.762 53 E HN 0.267 nan 8.360 nan 0.000 0.460 54 R N -1.295 119.193 120.500 -0.020 0.000 2.156 54 R HA 0.207 4.548 4.340 0.002 0.000 0.207 54 R C 0.580 176.864 176.300 -0.027 0.000 1.040 54 R CA -0.188 55.896 56.100 -0.026 0.000 1.013 54 R CB -0.654 29.626 30.300 -0.033 0.000 0.931 54 R HN 0.402 nan 8.270 nan 0.000 0.465 55 L N 2.256 123.470 121.223 -0.015 0.000 2.360 55 L HA 0.034 4.375 4.340 0.002 0.000 0.276 55 L C 0.857 177.727 176.870 0.000 0.000 1.121 55 L CA 0.501 55.335 54.840 -0.009 0.000 0.845 55 L CB 1.224 43.300 42.059 0.027 0.000 1.143 55 L HN 0.126 nan 8.230 nan 0.000 0.452 56 S N 2.075 117.774 115.700 -0.002 0.000 2.679 56 S HA 0.126 4.597 4.470 0.002 0.000 0.258 56 S C 0.664 175.288 174.600 0.040 0.000 1.068 56 S CA -0.280 57.925 58.200 0.008 0.000 1.115 56 S CB -0.452 62.737 63.200 -0.018 0.000 1.078 56 S HN 0.717 nan 8.310 nan 0.000 0.603 57 H N 4.087 123.130 119.070 -0.044 0.000 3.094 57 H HA 0.149 4.706 4.556 0.001 0.000 0.320 57 H C -1.875 173.520 175.328 0.112 0.000 1.000 57 H CA -0.374 55.682 56.048 0.014 0.000 1.413 57 H CB 1.152 30.869 29.762 -0.075 0.000 1.405 57 H HN 0.097 nan 8.280 nan 0.000 0.586 58 P HA -0.096 nan 4.420 nan 0.000 0.219 58 P C 0.669 178.117 177.300 0.246 0.000 1.146 58 P CA 1.568 64.738 63.100 0.117 0.000 0.808 58 P CB 0.266 31.965 31.700 -0.002 0.000 0.779 59 K N -2.161 118.553 120.400 0.524 0.000 2.404 59 K HA 0.136 4.457 4.320 0.002 0.000 0.194 59 K C -0.017 176.603 176.600 0.034 0.000 1.023 59 K CA -0.018 56.398 56.287 0.215 0.000 1.094 59 K CB 0.058 32.622 32.500 0.107 0.000 0.841 59 K HN 0.149 nan 8.250 nan 0.000 0.523 60 F N 0.977 120.939 119.950 0.020 0.000 2.458 60 F HA 0.268 4.796 4.527 0.002 0.000 0.330 60 F C 0.305 176.059 175.800 -0.078 0.000 1.082 60 F CA -1.252 56.707 58.000 -0.067 0.000 0.995 60 F CB 1.407 40.393 39.000 -0.023 0.000 1.170 60 F HN -0.294 nan 8.300 nan 0.000 0.478 61 V N 0.768 120.655 119.914 -0.044 0.000 3.040 61 V HA 0.674 4.795 4.120 0.002 0.000 0.312 61 V C -0.585 175.476 176.094 -0.055 0.000 1.115 61 V CA -1.144 61.110 62.300 -0.075 0.000 0.998 61 V CB 1.963 33.639 31.823 -0.246 0.000 1.042 61 V HN 0.597 nan 8.190 nan 0.000 0.433 62 I N 2.079 122.663 120.570 0.023 0.000 2.488 62 I HA 0.800 4.971 4.170 0.002 0.000 0.299 62 I C 0.489 176.677 176.117 0.118 0.000 0.984 62 I CA -0.306 61.034 61.300 0.067 0.000 1.250 62 I CB 1.694 39.748 38.000 0.090 0.000 1.389 62 I HN 1.019 nan 8.210 nan 0.000 0.488 63 A N 4.005 126.903 122.820 0.130 0.000 2.401 63 A HA 0.890 5.211 4.320 0.002 0.000 0.310 63 A C -0.353 177.333 177.584 0.171 0.000 1.075 63 A CA -0.562 51.610 52.037 0.225 0.000 0.746 63 A CB 1.382 20.520 19.000 0.230 0.000 1.277 63 A HN 0.793 nan 8.150 nan 0.000 0.425 64 A N 0.905 123.842 122.820 0.195 0.000 2.249 64 A HA 0.691 5.012 4.320 0.002 0.000 0.281 64 A C -0.019 177.606 177.584 0.068 0.000 1.127 64 A CA -0.266 51.841 52.037 0.116 0.000 0.833 64 A CB 0.368 19.442 19.000 0.122 0.000 1.140 64 A HN 0.824 nan 8.150 nan 0.000 0.502 65 Q N -0.209 119.610 119.800 0.032 0.000 2.305 65 Q HA 0.366 4.707 4.340 0.002 0.000 0.271 65 Q C -0.672 175.305 176.000 -0.038 0.000 1.046 65 Q CA -0.939 54.865 55.803 0.002 0.000 0.798 65 Q CB 1.735 30.483 28.738 0.017 0.000 1.286 65 Q HN 0.772 nan 8.270 nan 0.000 0.435 66 N N -0.939 117.721 118.700 -0.066 0.000 2.955 66 N HA -0.196 4.545 4.740 0.002 0.000 0.230 66 N C -0.342 175.100 175.510 -0.114 0.000 0.891 66 N CA 1.301 54.294 53.050 -0.095 0.000 1.002 66 N CB -1.070 37.346 38.487 -0.120 0.000 1.063 66 N HN 0.752 nan 8.380 nan 0.000 0.601 67 A N 0.513 123.264 122.820 -0.115 0.000 2.546 67 A HA 0.478 4.799 4.320 0.002 0.000 0.243 67 A C 1.426 178.924 177.584 -0.143 0.000 1.063 67 A CA 1.196 53.159 52.037 -0.124 0.000 0.757 67 A CB 0.124 19.053 19.000 -0.118 0.000 0.991 67 A HN 0.464 nan 8.150 nan 0.000 0.503 68 G N 1.461 110.191 108.800 -0.116 0.000 3.443 68 G HA2 0.070 4.031 3.960 0.002 0.000 0.252 68 G HA3 0.070 4.031 3.960 0.002 0.000 0.252 68 G C 0.336 175.188 174.900 -0.080 0.000 1.015 68 G CA -0.097 44.942 45.100 -0.102 0.000 0.891 68 G HN 0.747 nan 8.290 nan 0.000 0.510 69 N N 1.159 119.814 118.700 -0.074 0.000 2.438 69 N HA 0.397 5.138 4.740 0.002 0.000 0.282 69 N C 1.431 176.920 175.510 -0.035 0.000 1.037 69 N CA 0.252 53.270 53.050 -0.053 0.000 0.942 69 N CB 1.939 40.392 38.487 -0.057 0.000 1.136 69 N HN -0.058 nan 8.380 nan 0.000 0.481 70 A N 3.707 126.515 122.820 -0.021 0.000 1.940 70 A HA -0.167 4.154 4.320 0.002 0.000 0.219 70 A C 1.482 179.078 177.584 0.020 0.000 1.176 70 A CA 1.448 53.486 52.037 0.001 0.000 0.631 70 A CB -0.211 18.790 19.000 0.002 0.000 0.814 70 A HN 0.780 nan 8.150 nan 0.000 0.446 71 D N 0.298 120.703 120.400 0.009 0.000 2.117 71 D HA 0.087 4.728 4.640 0.002 0.000 0.198 71 D C 1.461 177.780 176.300 0.032 0.000 0.982 71 D CA 1.155 55.166 54.000 0.018 0.000 0.828 71 D CB -0.613 40.188 40.800 0.002 0.000 0.967 71 D HN 0.470 nan 8.370 nan 0.000 0.464 81 A N -0.108 122.819 122.820 0.178 0.000 1.933 81 A HA -0.180 4.140 4.320 0.002 0.000 0.218 81 A C 2.315 179.980 177.584 0.134 0.000 1.175 81 A CA 2.436 54.558 52.037 0.141 0.000 0.628 81 A CB -0.473 18.578 19.000 0.084 0.000 0.814 81 A HN 0.382 nan 8.150 nan 0.000 0.444 82 S N -0.524 115.254 115.700 0.130 0.000 2.368 82 S HA -0.078 4.393 4.470 0.002 0.000 0.224 82 S C 1.948 176.655 174.600 0.179 0.000 1.029 82 S CA 1.284 59.559 58.200 0.126 0.000 0.988 82 S CB -0.492 62.766 63.200 0.096 0.000 0.838 82 S HN 0.490 nan 8.310 nan 0.000 0.462 83 L N 1.015 122.379 121.223 0.234 0.000 2.012 83 L HA -0.114 4.227 4.340 0.002 0.000 0.210 83 L C 2.897 179.935 176.870 0.280 0.000 1.073 83 L CA 1.283 56.312 54.840 0.313 0.000 0.748 83 L CB -0.479 41.839 42.059 0.433 0.000 0.891 83 L HN 0.214 nan 8.230 nan 0.000 0.431 84 K N 0.044 120.557 120.400 0.188 0.000 2.032 84 K HA -0.202 4.119 4.320 0.002 0.000 0.209 84 K C 1.744 178.359 176.600 0.025 0.000 1.048 84 K CA 1.576 57.836 56.287 -0.044 0.000 0.927 84 K CB -0.602 31.827 32.500 -0.118 0.000 0.712 84 K HN 0.298 nan 8.250 nan 0.000 0.441 85 D N -0.136 120.314 120.400 0.083 0.000 2.182 85 D HA -0.152 4.489 4.640 0.002 0.000 0.201 85 D C 1.579 177.954 176.300 0.126 0.000 0.986 85 D CA 0.621 54.671 54.000 0.083 0.000 0.847 85 D CB -0.229 40.627 40.800 0.094 0.000 0.942 85 D HN 0.112 nan 8.370 nan 0.000 0.467 86 F N 0.215 120.169 119.950 0.008 0.000 2.661 86 F HA 0.169 4.697 4.527 0.001 0.000 0.298 86 F C 1.585 177.382 175.800 -0.006 0.000 1.137 86 F CA 1.120 59.120 58.000 -0.000 0.000 1.454 86 F CB 0.283 39.283 39.000 -0.000 0.000 1.103 86 F HN 0.076 nan 8.300 nan 0.000 0.577 87 G N 0.406 109.188 108.800 -0.030 0.000 2.144 87 G HA2 -0.188 3.773 3.960 0.002 0.000 0.218 87 G HA3 -0.188 3.773 3.960 0.002 0.000 0.218 87 G C -0.314 174.569 174.900 -0.029 0.000 0.988 87 G CA 0.066 45.105 45.100 -0.101 0.000 0.659 87 G HN 0.257 nan 8.290 nan 0.000 0.522 88 V N 0.617 120.578 119.914 0.077 0.000 2.383 88 V HA 0.410 4.531 4.120 0.002 0.000 0.275 88 V C 0.859 176.972 176.094 0.031 0.000 1.036 88 V CA 0.262 62.657 62.300 0.158 0.000 0.889 88 V CB 1.271 33.283 31.823 0.315 0.000 0.985 88 V HN 0.388 nan 8.190 nan 0.000 0.459 89 N N 2.486 121.237 118.700 0.084 0.000 2.171 89 N HA 0.197 4.938 4.740 0.002 0.000 0.212 89 N C -0.610 174.951 175.510 0.084 0.000 1.184 89 N CA -0.196 52.785 53.050 -0.116 0.000 0.888 89 N CB 0.572 39.054 38.487 -0.009 0.000 1.038 89 N HN 0.611 nan 8.380 nan 0.000 0.517 90 W N 0.879 122.318 121.300 0.231 0.000 2.799 90 W HA 0.672 5.334 4.660 0.004 0.000 0.349 90 W C -0.712 176.010 176.519 0.339 0.000 1.100 90 W CA -0.658 56.854 57.345 0.278 0.000 1.174 90 W CB 1.317 30.860 29.460 0.138 0.000 1.427 90 W HN -0.311 nan 8.180 nan 0.000 0.547 91 I N 1.407 122.220 120.570 0.405 0.000 2.841 91 I HA 0.516 4.687 4.170 0.002 0.000 0.298 91 I C -1.620 174.572 176.117 0.124 0.000 1.304 91 I CA -1.002 60.395 61.300 0.161 0.000 1.019 91 I CB 1.712 39.613 38.000 -0.164 0.000 1.282 91 I HN 0.071 nan 8.210 nan 0.000 0.432 92 V N 7.212 127.174 119.914 0.080 0.000 2.435 92 V HA 0.560 4.681 4.120 0.002 0.000 0.290 92 V C -0.312 175.791 176.094 0.014 0.000 1.030 92 V CA -0.407 61.932 62.300 0.066 0.000 0.881 92 V CB 1.485 33.347 31.823 0.065 0.000 0.983 92 V HN 0.463 nan 8.190 nan 0.000 0.445 93 L N 3.088 124.319 121.223 0.014 0.000 2.388 93 L HA 0.793 5.134 4.340 0.002 0.000 0.264 93 L C 0.924 177.806 176.870 0.020 0.000 0.998 93 L CA -0.291 54.543 54.840 -0.011 0.000 0.817 93 L CB 2.114 44.142 42.059 -0.052 0.000 1.338 93 L HN 0.832 nan 8.230 nan 0.000 0.414 94 G N -0.140 108.671 108.800 0.018 0.000 2.143 94 G HA2 -0.249 3.712 3.960 0.002 0.000 0.249 94 G HA3 -0.249 3.712 3.960 0.002 0.000 0.249 94 G C 0.321 175.251 174.900 0.051 0.000 0.981 94 G CA 0.054 45.167 45.100 0.023 0.000 0.665 94 G HN 0.772 nan 8.290 nan 0.000 0.528 95 H N 1.243 120.300 119.070 -0.021 0.000 2.929 95 H HA 0.200 4.757 4.556 0.001 0.000 0.358 95 H C 2.277 177.602 175.328 -0.006 0.000 1.111 95 H CA 1.253 57.292 56.048 -0.015 0.000 1.409 95 H CB 0.852 30.604 29.762 -0.016 0.000 1.373 95 H HN 0.440 nan 8.280 nan 0.000 0.610 96 S N 2.969 118.447 115.700 -0.369 0.000 2.393 96 S HA -0.325 4.146 4.470 0.002 0.000 0.235 96 S C 1.747 176.298 174.600 -0.082 0.000 1.061 96 S CA 1.745 59.893 58.200 -0.086 0.000 1.129 96 S CB -0.441 62.746 63.200 -0.022 0.000 1.011 96 S HN 0.867 nan 8.310 nan 0.000 0.436 97 E N 2.065 122.143 120.200 -0.203 0.000 2.268 97 E HA -0.151 4.200 4.350 0.002 0.000 0.195 97 E C 1.983 178.384 176.600 -0.333 0.000 0.995 97 E CA 0.661 56.584 56.400 -0.795 0.000 0.836 97 E CB -0.473 28.934 29.700 -0.488 0.000 0.763 97 E HN 0.426 nan 8.360 nan 0.000 0.491 98 R N 0.929 121.416 120.500 -0.023 0.000 2.105 98 R HA -0.025 4.316 4.340 0.002 0.000 0.239 98 R C 2.464 178.792 176.300 0.046 0.000 1.135 98 R CA 1.482 57.633 56.100 0.085 0.000 0.967 98 R CB -0.464 29.848 30.300 0.019 0.000 0.861 98 R HN 0.320 nan 8.270 nan 0.000 0.442 99 R N -0.392 120.103 120.500 -0.009 0.000 2.066 99 R HA -0.026 4.315 4.340 0.002 0.000 0.224 99 R C 2.265 178.621 176.300 0.094 0.000 1.122 99 R CA 1.360 57.488 56.100 0.045 0.000 0.974 99 R CB -0.266 30.079 30.300 0.074 0.000 0.871 99 R HN 0.454 nan 8.270 nan 0.000 0.435 100 W N -0.692 120.658 121.300 0.083 0.000 2.863 100 W HA 0.061 4.722 4.660 0.002 0.000 0.258 100 W C 0.821 177.387 176.519 0.077 0.000 1.298 100 W CA 0.037 57.420 57.345 0.064 0.000 1.451 100 W CB -0.216 29.277 29.460 0.054 0.000 1.107 100 W HN 0.051 nan 8.180 nan 0.000 0.641 101 Y N 0.059 120.089 120.300 -0.450 0.000 2.576 101 Y HA 0.118 4.669 4.550 0.001 0.000 0.282 101 Y C 1.975 177.621 175.900 -0.423 0.000 1.139 101 Y CA 0.939 58.726 58.100 -0.521 0.000 1.265 101 Y CB -0.877 36.908 38.460 -1.124 0.000 1.376 101 Y HN -0.250 nan 8.280 nan 0.000 0.511 102 Y N 0.564 120.781 120.300 -0.137 0.000 2.583 102 Y HA 0.225 4.776 4.550 0.002 0.000 0.293 102 Y C 1.873 177.696 175.900 -0.129 0.000 1.157 102 Y CA 0.876 58.902 58.100 -0.123 0.000 1.315 102 Y CB -0.094 38.347 38.460 -0.031 0.000 1.021 102 Y HN 0.352 nan 8.280 nan 0.000 0.536 103 G N 0.507 109.301 108.800 -0.009 0.000 2.136 103 G HA2 -0.279 3.682 3.960 0.002 0.000 0.242 103 G HA3 -0.279 3.682 3.960 0.002 0.000 0.242 103 G C -0.208 174.703 174.900 0.018 0.000 0.989 103 G CA -0.195 44.898 45.100 -0.010 0.000 0.682 103 G HN 0.425 nan 8.290 nan 0.000 0.522 104 E N 2.184 122.405 120.200 0.036 0.000 2.159 104 E HA 0.338 4.689 4.350 0.002 0.000 0.272 104 E C 1.313 177.924 176.600 0.018 0.000 1.138 104 E CA 0.459 56.871 56.400 0.020 0.000 0.915 104 E CB 0.398 30.107 29.700 0.014 0.000 1.028 104 E HN 0.537 nan 8.360 nan 0.000 0.423 105 T N 0.962 115.523 114.554 0.011 0.000 2.766 105 T HA 0.043 4.394 4.350 0.002 0.000 0.295 105 T C 1.221 175.926 174.700 0.008 0.000 1.024 105 T CA -0.770 61.338 62.100 0.013 0.000 1.018 105 T CB 0.699 69.572 68.868 0.009 0.000 1.002 105 T HN 0.238 nan 8.240 nan 0.000 0.532 106 N N 1.003 119.709 118.700 0.009 0.000 2.091 106 N HA -0.146 4.595 4.740 0.002 0.000 0.193 106 N C 1.706 177.215 175.510 -0.002 0.000 1.021 106 N CA 1.675 54.727 53.050 0.002 0.000 0.862 106 N CB -0.507 37.981 38.487 0.002 0.000 1.018 106 N HN 0.700 nan 8.380 nan 0.000 0.429 107 E N 0.423 120.623 120.200 0.001 0.000 2.107 107 E HA 0.080 4.431 4.350 0.002 0.000 0.191 107 E C 2.113 178.708 176.600 -0.009 0.000 0.982 107 E CA 0.265 56.665 56.400 -0.001 0.000 0.809 107 E CB -0.170 29.532 29.700 0.004 0.000 0.756 107 E HN 0.380 nan 8.360 nan 0.000 0.459 108 I N -0.016 120.549 120.570 -0.009 0.000 2.315 108 I HA -0.234 3.937 4.170 0.002 0.000 0.248 108 I C 1.916 178.017 176.117 -0.026 0.000 1.117 108 I CA 0.670 61.959 61.300 -0.017 0.000 1.404 108 I CB -0.083 37.909 38.000 -0.014 0.000 1.071 108 I HN 0.012 nan 8.210 nan 0.000 0.419 109 V N 0.957 120.858 119.914 -0.022 0.000 2.307 109 V HA -0.272 3.849 4.120 0.002 0.000 0.245 109 V C 2.715 178.784 176.094 -0.041 0.000 1.045 109 V CA 1.926 64.208 62.300 -0.030 0.000 1.024 109 V CB -0.999 30.812 31.823 -0.020 0.000 0.651 109 V HN 0.485 nan 8.190 nan 0.000 0.449 110 A N -0.125 122.675 122.820 -0.033 0.000 1.940 110 A HA -0.269 4.052 4.320 0.002 0.000 0.219 110 A C 1.973 179.529 177.584 -0.047 0.000 1.176 110 A CA 2.121 54.135 52.037 -0.040 0.000 0.631 110 A CB -0.604 18.385 19.000 -0.018 0.000 0.814 110 A HN 0.543 nan 8.150 nan 0.000 0.446 111 D N -0.315 120.062 120.400 -0.038 0.000 2.144 111 D HA -0.086 4.555 4.640 0.002 0.000 0.200 111 D C 1.964 178.230 176.300 -0.055 0.000 0.978 111 D CA 1.204 55.180 54.000 -0.039 0.000 0.833 111 D CB -0.212 40.571 40.800 -0.030 0.000 0.961 111 D HN 0.502 nan 8.370 nan 0.000 0.470 112 K N 0.369 120.731 120.400 -0.064 0.000 2.057 112 K HA -0.059 4.262 4.320 0.002 0.000 0.206 112 K C 2.198 178.736 176.600 -0.104 0.000 1.050 112 K CA 0.588 56.824 56.287 -0.086 0.000 0.935 112 K CB -0.131 32.316 32.500 -0.088 0.000 0.715 112 K HN -0.005 nan 8.250 nan 0.000 0.439 113 V N 1.676 121.530 119.914 -0.099 0.000 2.287 113 V HA -0.293 3.828 4.120 0.002 0.000 0.248 113 V C 2.434 178.458 176.094 -0.118 0.000 1.053 113 V CA 2.147 64.375 62.300 -0.120 0.000 1.027 113 V CB -0.783 30.959 31.823 -0.134 0.000 0.646 113 V HN 0.374 nan 8.190 nan 0.000 0.447 114 A N -0.078 122.682 122.820 -0.099 0.000 1.908 114 A HA -0.150 4.171 4.320 0.002 0.000 0.218 114 A C 2.428 179.977 177.584 -0.058 0.000 1.181 114 A CA 2.284 54.273 52.037 -0.080 0.000 0.627 114 A CB -0.852 18.114 19.000 -0.057 0.000 0.818 114 A HN 0.594 nan 8.150 nan 0.000 0.445 115 A N -0.225 122.561 122.820 -0.057 0.000 1.902 115 A HA 0.161 4.482 4.320 0.002 0.000 0.217 115 A C 2.523 180.087 177.584 -0.032 0.000 1.181 115 A CA 2.170 54.182 52.037 -0.042 0.000 0.623 115 A CB -1.045 17.924 19.000 -0.052 0.000 0.818 115 A HN 1.062 nan 8.150 nan 0.000 0.443 116 A N -0.579 122.191 122.820 -0.085 0.000 1.877 116 A HA -0.013 4.308 4.320 0.002 0.000 0.216 116 A C 2.228 179.867 177.584 0.092 0.000 1.186 116 A CA 1.785 53.766 52.037 -0.093 0.000 0.620 116 A CB -1.046 17.785 19.000 -0.281 0.000 0.822 116 A HN 0.405 nan 8.150 nan 0.000 0.443 117 V N -0.017 119.898 119.914 0.002 0.000 2.332 117 V HA -0.293 3.828 4.120 0.002 0.000 0.248 117 V C 3.045 179.153 176.094 0.022 0.000 1.055 117 V CA 2.021 64.318 62.300 -0.004 0.000 1.038 117 V CB -1.210 30.565 31.823 -0.080 0.000 0.651 117 V HN 0.629 nan 8.190 nan 0.000 0.450 118 A N -0.693 122.138 122.820 0.018 0.000 1.972 118 A HA -0.180 4.141 4.320 0.002 0.000 0.219 118 A C 2.301 179.916 177.584 0.051 0.000 1.169 118 A CA 2.104 54.154 52.037 0.022 0.000 0.635 118 A CB -0.482 18.525 19.000 0.012 0.000 0.810 118 A HN 0.524 nan 8.150 nan 0.000 0.446 119 S N -1.543 114.228 115.700 0.118 0.000 2.593 119 S HA 0.369 4.840 4.470 0.002 0.000 0.217 119 S C 1.210 175.870 174.600 0.100 0.000 0.966 119 S CA 0.734 59.032 58.200 0.163 0.000 0.914 119 S CB 0.048 63.433 63.200 0.308 0.000 0.776 119 S HN 1.634 nan 8.310 nan 0.000 0.523 120 G N 0.984 109.819 108.800 0.059 0.000 2.130 120 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 120 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 120 G C -0.135 174.646 174.900 -0.197 0.000 0.999 120 G CA -0.598 44.452 45.100 -0.083 0.000 0.686 120 G HN 0.388 nan 8.290 nan 0.000 0.515 121 F N 0.394 120.277 119.950 -0.112 0.000 2.378 121 F HA 0.732 5.260 4.527 0.001 0.000 0.325 121 F C 1.148 176.772 175.800 -0.294 0.000 1.097 121 F CA -0.807 57.094 58.000 -0.165 0.000 1.079 121 F CB 0.891 39.826 39.000 -0.109 0.000 1.240 121 F HN -0.075 nan 8.300 nan 0.000 0.519 122 M N 2.598 121.985 119.600 -0.355 0.000 2.180 122 M HA 0.328 4.809 4.480 0.002 0.000 0.358 122 M C -0.877 175.200 176.300 -0.371 0.000 1.233 122 M CA -0.426 54.469 55.300 -0.674 0.000 1.114 122 M CB 1.098 32.593 32.600 -1.840 0.000 1.594 122 M HN 0.155 nan 8.290 nan 0.000 0.467 123 V N 5.412 125.189 119.914 -0.229 0.000 2.444 123 V HA 0.448 4.569 4.120 0.002 0.000 0.294 123 V C -0.019 176.076 176.094 0.001 0.000 1.022 123 V CA -0.614 61.644 62.300 -0.070 0.000 0.850 123 V CB 1.904 33.668 31.823 -0.098 0.000 0.992 123 V HN 0.688 nan 8.190 nan 0.000 0.426 124 I N 4.699 125.336 120.570 0.111 0.000 2.281 124 I HA 0.525 4.696 4.170 0.002 0.000 0.293 124 I C 0.657 176.817 176.117 0.071 0.000 1.085 124 I CA -0.052 61.329 61.300 0.135 0.000 1.257 124 I CB 1.108 39.236 38.000 0.212 0.000 1.430 124 I HN 0.686 nan 8.210 nan 0.000 0.489 125 A N 6.457 129.299 122.820 0.037 0.000 2.274 125 A HA 0.549 4.870 4.320 0.002 0.000 0.309 125 A C -0.374 177.231 177.584 0.034 0.000 1.226 125 A CA -0.389 51.655 52.037 0.012 0.000 0.853 125 A CB 0.410 19.391 19.000 -0.032 0.000 1.146 125 A HN 0.770 nan 8.150 nan 0.000 0.518 126 C N 3.270 122.590 119.300 0.034 0.000 2.350 126 C HA 0.758 5.219 4.460 0.002 0.000 0.348 126 C C 0.450 175.441 174.990 0.002 0.000 1.260 126 C CA -0.436 58.595 59.018 0.022 0.000 1.966 126 C CB -0.675 27.080 27.740 0.026 0.000 2.380 126 C HN 0.773 nan 8.230 nan 0.000 0.535 127 I N 0.325 120.898 120.570 0.005 0.000 3.174 127 I HA 1.042 5.213 4.170 0.002 0.000 0.313 127 I C -0.138 175.985 176.117 0.010 0.000 1.155 127 I CA -0.605 60.709 61.300 0.023 0.000 0.977 127 I CB 2.257 40.290 38.000 0.055 0.000 1.248 127 I HN 0.852 nan 8.210 nan 0.000 0.453 128 G N 1.827 110.655 108.800 0.047 0.000 2.352 128 G HA2 0.307 4.268 3.960 0.002 0.000 0.303 128 G HA3 0.307 4.268 3.960 0.002 0.000 0.303 128 G C -1.851 173.077 174.900 0.046 0.000 1.593 128 G CA -0.665 44.439 45.100 0.007 0.000 0.963 128 G HN 1.016 nan 8.290 nan 0.000 0.685 129 E N 0.163 120.431 120.200 0.113 0.000 2.250 129 E HA 0.689 5.040 4.350 0.002 0.000 0.269 129 E C 0.560 177.250 176.600 0.150 0.000 1.018 129 E CA -0.065 56.426 56.400 0.152 0.000 0.873 129 E CB 1.338 31.177 29.700 0.231 0.000 1.134 129 E HN 0.867 nan 8.360 nan 0.000 0.403 130 T N -0.525 114.123 114.554 0.157 0.000 2.788 130 T HA 0.152 4.503 4.350 0.002 0.000 0.280 130 T C 1.247 176.122 174.700 0.292 0.000 0.984 130 T CA -0.599 61.599 62.100 0.164 0.000 0.972 130 T CB 0.646 69.558 68.868 0.074 0.000 1.039 130 T HN 0.413 nan 8.240 nan 0.000 0.530 131 L N 0.400 121.774 121.223 0.253 0.000 2.046 131 L HA -0.047 4.294 4.340 0.002 0.000 0.208 131 L C 2.838 179.724 176.870 0.028 0.000 1.077 131 L CA 1.764 56.687 54.840 0.138 0.000 0.747 131 L CB -1.156 40.939 42.059 0.059 0.000 0.896 131 L HN 0.881 nan 8.230 nan 0.000 0.432 132 Q N -0.018 119.800 119.800 0.029 0.000 2.061 132 Q HA -0.266 4.075 4.340 0.002 0.000 0.204 132 Q C 2.030 178.046 176.000 0.027 0.000 0.984 132 Q CA 2.325 58.134 55.803 0.010 0.000 0.846 132 Q CB -0.142 28.601 28.738 0.008 0.000 0.902 132 Q HN 0.704 nan 8.270 nan 0.000 0.421 133 E N -0.078 120.159 120.200 0.062 0.000 2.051 133 E HA -0.224 4.127 4.350 0.002 0.000 0.192 133 E C 2.137 178.786 176.600 0.081 0.000 0.991 133 E CA 1.267 57.712 56.400 0.074 0.000 0.799 133 E CB -0.147 29.612 29.700 0.098 0.000 0.748 133 E HN 0.142 nan 8.360 nan 0.000 0.449 134 R N 1.676 122.244 120.500 0.113 0.000 2.083 134 R HA -0.167 4.174 4.340 0.002 0.000 0.237 134 R C 1.681 177.973 176.300 -0.012 0.000 1.137 134 R CA 1.870 58.020 56.100 0.083 0.000 0.951 134 R CB -0.236 30.100 30.300 0.060 0.000 0.851 134 R HN 0.155 nan 8.270 nan 0.000 0.434 135 E N -0.338 119.832 120.200 -0.051 0.000 2.274 135 E HA -0.057 4.294 4.350 0.002 0.000 0.194 135 E C 0.875 177.456 176.600 -0.031 0.000 0.996 135 E CA 1.173 57.533 56.400 -0.067 0.000 0.840 135 E CB 0.136 29.785 29.700 -0.084 0.000 0.772 135 E HN 0.522 nan 8.360 nan 0.000 0.491 136 S N -0.942 114.753 115.700 -0.008 0.000 2.582 136 S HA 0.282 4.753 4.470 0.002 0.000 0.234 136 S C 1.284 175.890 174.600 0.010 0.000 0.961 136 S CA 0.082 58.282 58.200 0.000 0.000 0.953 136 S CB 0.643 63.846 63.200 0.006 0.000 0.800 136 S HN 0.274 nan 8.310 nan 0.000 0.471 137 G N 2.059 110.867 108.800 0.014 0.000 2.160 137 G HA2 -0.282 3.679 3.960 0.002 0.000 0.251 137 G HA3 -0.282 3.679 3.960 0.002 0.000 0.251 137 G C 0.577 175.497 174.900 0.034 0.000 1.008 137 G CA 0.252 45.365 45.100 0.022 0.000 0.724 137 G HN 0.579 nan 8.290 nan 0.000 0.514 138 R N -0.455 120.071 120.500 0.044 0.000 2.427 138 R HA 0.195 4.536 4.340 0.002 0.000 0.262 138 R C 2.170 178.510 176.300 0.067 0.000 0.943 138 R CA 0.526 56.655 56.100 0.048 0.000 1.081 138 R CB -0.013 30.313 30.300 0.043 0.000 1.166 138 R HN 0.318 nan 8.270 nan 0.000 0.534 139 T N 1.475 116.082 114.554 0.089 0.000 2.635 139 T HA -0.257 4.094 4.350 0.002 0.000 0.267 139 T C 2.040 176.786 174.700 0.077 0.000 1.040 139 T CA 2.001 64.175 62.100 0.122 0.000 1.156 139 T CB -0.112 68.851 68.868 0.157 0.000 0.863 139 T HN 0.413 nan 8.240 nan 0.000 0.430 140 A N 0.797 123.646 122.820 0.048 0.000 1.873 140 A HA -0.036 4.285 4.320 0.002 0.000 0.215 140 A C 2.617 180.203 177.584 0.004 0.000 1.186 140 A CA 1.498 53.546 52.037 0.018 0.000 0.616 140 A CB -0.980 18.034 19.000 0.022 0.000 0.823 140 A HN 0.366 nan 8.150 nan 0.000 0.442 141 V N -0.352 119.572 119.914 0.016 0.000 2.343 141 V HA -0.233 3.888 4.120 0.002 0.000 0.247 141 V C 2.542 178.634 176.094 -0.004 0.000 1.051 141 V CA 1.974 64.278 62.300 0.007 0.000 1.036 141 V CB -0.932 30.903 31.823 0.019 0.000 0.654 141 V HN 0.359 nan 8.190 nan 0.000 0.451 142 V N -0.457 119.468 119.914 0.018 0.000 2.270 142 V HA -0.213 3.908 4.120 0.002 0.000 0.245 142 V C 2.447 178.541 176.094 -0.000 0.000 1.043 142 V CA 1.963 64.277 62.300 0.023 0.000 1.014 142 V CB -0.399 31.460 31.823 0.061 0.000 0.645 142 V HN 0.384 nan 8.190 nan 0.000 0.447 143 V N -0.161 119.759 119.914 0.010 0.000 2.332 143 V HA -0.253 3.868 4.120 0.002 0.000 0.248 143 V C 2.251 178.262 176.094 -0.138 0.000 1.055 143 V CA 1.995 64.285 62.300 -0.016 0.000 1.038 143 V CB -0.458 31.362 31.823 -0.004 0.000 0.651 143 V HN 0.453 nan 8.190 nan 0.000 0.450 144 L N -0.848 120.265 121.223 -0.185 0.000 2.156 144 L HA -0.112 4.229 4.340 0.002 0.000 0.208 144 L C 2.525 179.172 176.870 -0.371 0.000 1.095 144 L CA 1.527 56.135 54.840 -0.386 0.000 0.770 144 L CB -0.862 41.018 42.059 -0.298 0.000 0.914 144 L HN 0.342 nan 8.230 nan 0.000 0.439 145 T N -0.815 113.633 114.554 -0.177 0.000 2.777 145 T HA -0.183 4.168 4.350 0.002 0.000 0.266 145 T C 1.906 176.538 174.700 -0.114 0.000 1.040 145 T CA 1.165 63.198 62.100 -0.111 0.000 1.141 145 T CB -0.096 68.748 68.868 -0.041 0.000 0.868 145 T HN 0.358 nan 8.240 nan 0.000 0.444 146 Q N 0.202 119.942 119.800 -0.100 0.000 2.096 146 Q HA -0.003 4.338 4.340 0.002 0.000 0.204 146 Q C 2.300 178.238 176.000 -0.104 0.000 0.982 146 Q CA 1.266 57.027 55.803 -0.071 0.000 0.850 146 Q CB -0.250 28.467 28.738 -0.035 0.000 0.901 146 Q HN 0.475 nan 8.270 nan 0.000 0.422 147 I N 0.006 120.453 120.570 -0.205 0.000 2.500 147 I HA -0.156 4.015 4.170 0.002 0.000 0.252 147 I C 2.058 178.022 176.117 -0.254 0.000 1.142 147 I CA 0.546 61.716 61.300 -0.217 0.000 1.451 147 I CB -0.059 37.771 38.000 -0.283 0.000 1.093 147 I HN 0.148 nan 8.210 nan 0.000 0.430 148 A N 0.841 123.408 122.820 -0.422 0.000 1.908 148 A HA -0.222 4.099 4.320 0.002 0.000 0.218 148 A C 2.459 180.090 177.584 0.079 0.000 1.181 148 A CA 1.848 53.822 52.037 -0.106 0.000 0.627 148 A CB -0.946 18.033 19.000 -0.035 0.000 0.818 148 A HN 0.533 nan 8.150 nan 0.000 0.445 149 A N -0.186 122.641 122.820 0.012 0.000 1.902 149 A HA -0.075 4.246 4.320 0.002 0.000 0.217 149 A C 2.133 179.743 177.584 0.043 0.000 1.181 149 A CA 1.518 53.574 52.037 0.032 0.000 0.623 149 A CB -0.577 18.426 19.000 0.005 0.000 0.818 149 A HN 0.504 nan 8.150 nan 0.000 0.443 150 I N -0.268 120.319 120.570 0.029 0.000 2.142 150 I HA -0.279 3.892 4.170 0.002 0.000 0.240 150 I C 2.973 179.131 176.117 0.069 0.000 1.078 150 I CA 1.134 62.438 61.300 0.007 0.000 1.343 150 I CB -0.344 37.637 38.000 -0.032 0.000 1.046 150 I HN 0.348 nan 8.210 nan 0.000 0.405 151 A N 0.534 123.513 122.820 0.265 0.000 1.978 151 A HA -0.273 4.048 4.320 0.002 0.000 0.220 151 A C 2.342 180.111 177.584 0.308 0.000 1.170 151 A CA 1.897 54.233 52.037 0.498 0.000 0.636 151 A CB -0.581 18.914 19.000 0.827 0.000 0.810 151 A HN 0.407 nan 8.150 nan 0.000 0.448 152 K N -0.556 119.973 120.400 0.216 0.000 2.280 152 K HA -0.111 4.210 4.320 0.002 0.000 0.202 152 K C 0.911 177.569 176.600 0.096 0.000 1.047 152 K CA 1.217 57.594 56.287 0.149 0.000 0.942 152 K CB 0.039 32.608 32.500 0.116 0.000 0.739 152 K HN 0.197 nan 8.250 nan 0.000 0.457 153 K N 0.428 120.867 120.400 0.066 0.000 2.372 153 K HA 0.210 4.531 4.320 0.002 0.000 0.200 153 K C 0.110 176.713 176.600 0.005 0.000 1.022 153 K CA 0.099 56.400 56.287 0.024 0.000 1.125 153 K CB 0.513 33.011 32.500 -0.004 0.000 0.855 153 K HN 0.165 nan 8.250 nan 0.000 0.524 154 L N 1.186 122.426 121.223 0.029 0.000 2.303 154 L HA 0.417 4.758 4.340 0.002 0.000 0.266 154 L C 0.152 177.082 176.870 0.100 0.000 1.011 154 L CA -1.042 53.798 54.840 -0.000 0.000 0.818 154 L CB 1.658 43.624 42.059 -0.155 0.000 1.326 154 L HN -0.065 nan 8.230 nan 0.000 0.435 155 K N -0.267 120.189 120.400 0.093 0.000 2.258 155 K HA 0.405 4.726 4.320 0.002 0.000 0.236 155 K C 0.310 177.050 176.600 0.234 0.000 1.008 155 K CA -0.940 55.431 56.287 0.139 0.000 0.869 155 K CB 2.146 34.695 32.500 0.080 0.000 1.171 155 K HN 0.416 nan 8.250 nan 0.000 0.447 156 K N 0.569 121.096 120.400 0.212 0.000 2.044 156 K HA -0.226 4.095 4.320 0.002 0.000 0.210 156 K C 1.877 178.636 176.600 0.265 0.000 1.049 156 K CA 2.008 58.444 56.287 0.249 0.000 0.927 156 K CB -0.564 31.994 32.500 0.095 0.000 0.713 156 K HN 0.699 nan 8.250 nan 0.000 0.443 157 A N 1.250 124.160 122.820 0.151 0.000 2.076 157 A HA -0.181 4.140 4.320 0.002 0.000 0.220 157 A C 1.451 179.101 177.584 0.111 0.000 1.160 157 A CA 1.939 54.042 52.037 0.110 0.000 0.653 157 A CB -0.488 18.549 19.000 0.061 0.000 0.801 157 A HN 0.457 nan 8.150 nan 0.000 0.455 158 D N -1.186 119.275 120.400 0.103 0.000 2.219 158 D HA -0.144 4.497 4.640 0.002 0.000 0.205 158 D C 1.302 177.573 176.300 -0.049 0.000 0.970 158 D CA 0.788 54.775 54.000 -0.021 0.000 0.851 158 D CB -0.364 40.362 40.800 -0.123 0.000 0.943 158 D HN 0.766 nan 8.370 nan 0.000 0.488 159 W N 1.589 122.893 121.300 0.007 0.000 2.525 159 W HA 0.092 4.751 4.660 -0.002 0.000 0.259 159 W C 2.330 178.849 176.519 -0.000 0.000 1.253 159 W CA 0.606 57.958 57.345 0.012 0.000 1.262 159 W CB -0.338 29.137 29.460 0.025 0.000 1.122 159 W HN -0.072 nan 8.180 nan 0.000 0.607 160 A N 0.041 122.960 122.820 0.164 0.000 2.070 160 A HA -0.121 4.200 4.320 0.002 0.000 0.220 160 A C 1.828 179.419 177.584 0.012 0.000 1.159 160 A CA 1.206 53.295 52.037 0.085 0.000 0.656 160 A CB -0.223 18.811 19.000 0.056 0.000 0.800 160 A HN -0.004 nan 8.150 nan 0.000 0.453 161 K N -0.516 119.862 120.400 -0.037 0.000 2.373 161 K HA 0.330 4.651 4.320 0.002 0.000 0.202 161 K C -0.505 176.001 176.600 -0.157 0.000 1.025 161 K CA 0.123 56.334 56.287 -0.127 0.000 1.115 161 K CB 0.578 33.000 32.500 -0.131 0.000 0.858 161 K HN 0.253 nan 8.250 nan 0.000 0.525 162 V N 1.283 121.142 119.914 -0.093 0.000 2.628 162 V HA 0.427 4.548 4.120 0.002 0.000 0.306 162 V C -0.261 175.850 176.094 0.028 0.000 1.045 162 V CA -0.956 61.281 62.300 -0.105 0.000 0.905 162 V CB 2.401 34.056 31.823 -0.281 0.000 0.997 162 V HN -0.234 nan 8.190 nan 0.000 0.436 163 V N 5.091 125.029 119.914 0.040 0.000 2.656 163 V HA 0.521 4.642 4.120 0.002 0.000 0.307 163 V C -0.615 175.545 176.094 0.110 0.000 1.051 163 V CA -0.596 61.775 62.300 0.120 0.000 0.893 163 V CB 2.128 34.059 31.823 0.181 0.000 0.999 163 V HN 0.583 nan 8.190 nan 0.000 0.426 164 I N 3.531 124.178 120.570 0.128 0.000 2.359 164 I HA 0.627 4.798 4.170 0.002 0.000 0.294 164 I C 0.452 176.619 176.117 0.083 0.000 0.987 164 I CA -0.335 61.026 61.300 0.101 0.000 1.225 164 I CB 1.557 39.625 38.000 0.113 0.000 1.366 164 I HN 0.730 nan 8.210 nan 0.000 0.466 165 A N 7.079 129.945 122.820 0.077 0.000 2.267 165 A HA 0.382 4.703 4.320 0.002 0.000 0.315 165 A C -1.008 176.607 177.584 0.053 0.000 1.297 165 A CA -0.494 51.586 52.037 0.071 0.000 0.865 165 A CB 0.273 19.317 19.000 0.073 0.000 1.165 165 A HN 0.567 nan 8.150 nan 0.000 0.513 166 Y N 2.278 122.540 120.300 -0.064 0.000 2.404 166 Y HA 0.439 4.990 4.550 0.001 0.000 0.344 166 Y C -0.106 175.748 175.900 -0.077 0.000 0.995 166 Y CA -0.161 57.907 58.100 -0.054 0.000 1.201 166 Y CB 0.627 39.051 38.460 -0.060 0.000 1.151 166 Y HN 0.665 nan 8.280 nan 0.000 0.517 167 E N 8.809 128.526 120.200 -0.806 0.000 2.279 167 E HA 0.256 4.607 4.350 0.002 0.000 0.252 167 E C -2.769 173.295 176.600 -0.893 0.000 0.894 167 E CA -2.307 53.588 56.400 -0.842 0.000 0.785 167 E CB 1.504 30.899 29.700 -0.508 0.000 1.237 167 E HN 0.489 nan 8.360 nan 0.000 0.418 168 P HA -0.043 nan 4.420 nan 0.000 0.267 168 P C 0.987 177.784 177.300 -0.838 0.000 1.209 168 P CA 0.004 62.519 63.100 -0.975 0.000 0.763 168 P CB 0.883 31.639 31.700 -1.573 0.000 0.816 169 V N 4.342 123.968 119.914 -0.480 0.000 2.392 169 V HA -0.209 3.912 4.120 0.002 0.000 0.249 169 V C 1.879 177.852 176.094 -0.201 0.000 1.059 169 V CA 1.724 63.874 62.300 -0.250 0.000 1.051 169 V CB -1.289 30.489 31.823 -0.075 0.000 0.658 169 V HN 0.738 nan 8.190 nan 0.000 0.455 170 W N 0.436 121.708 121.300 -0.046 0.000 2.611 170 W HA 0.133 4.794 4.660 0.002 0.000 0.251 170 W C 1.785 178.298 176.519 -0.010 0.000 1.265 170 W CA 0.773 58.098 57.345 -0.034 0.000 1.295 170 W CB -0.761 28.690 29.460 -0.015 0.000 1.129 170 W HN 0.329 nan 8.180 nan 0.000 0.630 171 A N 0.769 123.386 122.820 -0.338 0.000 2.303 171 A HA 0.268 4.589 4.320 0.002 0.000 0.217 171 A C 0.789 178.292 177.584 -0.134 0.000 1.205 171 A CA -0.205 51.697 52.037 -0.226 0.000 0.875 171 A CB -0.403 18.295 19.000 -0.503 0.000 0.910 171 A HN 0.180 nan 8.150 nan 0.000 0.501 172 I N 0.658 121.144 120.570 -0.140 0.000 2.308 172 I HA 0.382 4.553 4.170 0.002 0.000 0.293 172 I C 1.382 177.495 176.117 -0.007 0.000 1.078 172 I CA 0.616 61.868 61.300 -0.078 0.000 1.292 172 I CB 0.465 38.415 38.000 -0.083 0.000 1.423 172 I HN 0.383 nan 8.210 nan 0.000 0.493 173 G N 4.184 112.987 108.800 0.005 0.000 2.159 173 G HA2 -0.323 3.637 3.960 0.002 0.000 0.256 173 G HA3 -0.323 3.637 3.960 0.002 0.000 0.256 173 G C 0.771 175.685 174.900 0.023 0.000 0.977 173 G CA 0.686 45.796 45.100 0.017 0.000 0.652 173 G HN 0.667 nan 8.290 nan 0.000 0.531 174 T N -2.958 111.617 114.554 0.035 0.000 3.022 174 T HA 0.458 4.809 4.350 0.002 0.000 0.250 174 T C 2.419 177.155 174.700 0.061 0.000 1.060 174 T CA 1.605 63.736 62.100 0.051 0.000 1.013 174 T CB 0.544 69.461 68.868 0.082 0.000 0.982 174 T HN 2.119 nan 8.240 nan 0.000 0.508 175 G N 1.721 110.557 108.800 0.060 0.000 2.184 175 G HA2 -0.293 3.668 3.960 0.002 0.000 0.264 175 G HA3 -0.293 3.668 3.960 0.002 0.000 0.264 175 G C 0.105 175.062 174.900 0.096 0.000 0.975 175 G CA 0.353 45.492 45.100 0.065 0.000 0.642 175 G HN 0.709 nan 8.290 nan 0.000 0.536 176 K N 1.106 121.589 120.400 0.139 0.000 2.231 176 K HA 0.530 4.851 4.320 0.002 0.000 0.255 176 K C 0.440 177.208 176.600 0.279 0.000 1.108 176 K CA -0.428 55.988 56.287 0.215 0.000 0.997 176 K CB 0.709 33.379 32.500 0.282 0.000 1.549 176 K HN 0.168 nan 8.250 nan 0.000 0.419 177 V N 3.220 123.264 119.914 0.216 0.000 2.775 177 V HA 0.318 4.439 4.120 0.002 0.000 0.299 177 V C 0.059 176.327 176.094 0.289 0.000 1.062 177 V CA -0.325 62.111 62.300 0.226 0.000 1.063 177 V CB 1.073 32.987 31.823 0.152 0.000 0.994 177 V HN 0.832 nan 8.190 nan 0.000 0.483 178 A N 4.659 127.642 122.820 0.271 0.000 2.498 178 A HA 0.469 4.790 4.320 0.002 0.000 0.239 178 A C 0.706 178.332 177.584 0.070 0.000 1.068 178 A CA 0.446 52.639 52.037 0.259 0.000 0.766 178 A CB -0.161 18.926 19.000 0.145 0.000 1.003 178 A HN 1.343 nan 8.150 nan 0.000 0.497 179 T N 0.717 115.336 114.554 0.109 0.000 2.802 179 T HA 0.305 4.656 4.350 0.002 0.000 0.305 179 T C -1.800 172.882 174.700 -0.029 0.000 1.053 179 T CA -0.875 61.246 62.100 0.034 0.000 1.058 179 T CB 0.345 69.241 68.868 0.046 0.000 0.988 179 T HN 0.360 nan 8.240 nan 0.000 0.539 180 P HA -0.125 nan 4.420 nan 0.000 0.215 180 P C 1.756 179.023 177.300 -0.055 0.000 1.153 180 P CA 1.131 64.190 63.100 -0.068 0.000 0.853 180 P CB 0.018 31.695 31.700 -0.038 0.000 0.788 181 Q N -0.350 119.438 119.800 -0.019 0.000 2.079 181 Q HA -0.225 4.116 4.340 0.002 0.000 0.200 181 Q C 2.218 178.228 176.000 0.015 0.000 0.974 181 Q CA 1.486 57.286 55.803 -0.005 0.000 0.840 181 Q CB -0.314 28.427 28.738 0.006 0.000 0.898 181 Q HN 0.282 nan 8.270 nan 0.000 0.430 182 Q N -0.406 119.424 119.800 0.049 0.000 2.079 182 Q HA -0.118 4.223 4.340 0.002 0.000 0.200 182 Q C 2.076 178.146 176.000 0.118 0.000 0.974 182 Q CA 1.299 57.172 55.803 0.117 0.000 0.840 182 Q CB -0.119 28.751 28.738 0.220 0.000 0.898 182 Q HN 0.489 nan 8.270 nan 0.000 0.430 183 A N 0.762 123.600 122.820 0.029 0.000 1.873 183 A HA -0.264 4.057 4.320 0.002 0.000 0.215 183 A C 2.036 179.562 177.584 -0.097 0.000 1.186 183 A CA 1.697 53.718 52.037 -0.026 0.000 0.616 183 A CB -0.565 18.214 19.000 -0.369 0.000 0.823 183 A HN 0.292 nan 8.150 nan 0.000 0.442 184 Q N 0.327 120.057 119.800 -0.117 0.000 2.084 184 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 184 Q C 1.760 177.755 176.000 -0.009 0.000 0.978 184 Q CA 2.337 58.087 55.803 -0.088 0.000 0.844 184 Q CB -0.436 28.258 28.738 -0.073 0.000 0.898 184 Q HN 0.744 nan 8.270 nan 0.000 0.426 185 E N -0.350 119.851 120.200 0.003 0.000 2.110 185 E HA -0.172 4.179 4.350 0.002 0.000 0.193 185 E C 1.882 178.480 176.600 -0.005 0.000 0.988 185 E CA 0.969 57.375 56.400 0.011 0.000 0.804 185 E CB -0.224 29.489 29.700 0.021 0.000 0.745 185 E HN 0.523 nan 8.360 nan 0.000 0.458 186 A N 0.960 123.760 122.820 -0.032 0.000 1.898 186 A HA -0.184 4.137 4.320 0.002 0.000 0.216 186 A C 1.729 179.225 177.584 -0.147 0.000 1.181 186 A CA 1.505 53.416 52.037 -0.210 0.000 0.620 186 A CB -0.655 17.957 19.000 -0.647 0.000 0.819 186 A HN 0.192 nan 8.150 nan 0.000 0.442 187 H N -0.085 118.877 119.070 -0.179 0.000 2.353 187 H HA 0.046 4.603 4.556 0.002 0.000 0.300 187 H C 2.414 177.714 175.328 -0.047 0.000 1.090 187 H CA 1.402 57.404 56.048 -0.078 0.000 1.327 187 H CB -0.366 29.389 29.762 -0.011 0.000 1.383 187 H HN 0.493 nan 8.280 nan 0.000 0.508 188 A N 0.313 123.184 122.820 0.085 0.000 1.930 188 A HA -0.099 4.222 4.320 0.002 0.000 0.217 188 A C 2.369 179.971 177.584 0.030 0.000 1.175 188 A CA 1.325 53.388 52.037 0.044 0.000 0.627 188 A CB -0.792 18.223 19.000 0.026 0.000 0.815 188 A HN 0.360 nan 8.150 nan 0.000 0.443 189 L N -0.089 121.141 121.223 0.012 0.000 2.017 189 L HA -0.137 4.204 4.340 0.002 0.000 0.208 189 L C 2.268 179.165 176.870 0.045 0.000 1.073 189 L CA 1.778 56.630 54.840 0.019 0.000 0.745 189 L CB -0.299 41.751 42.059 -0.015 0.000 0.894 189 L HN 0.440 nan 8.230 nan 0.000 0.432 190 I N -0.848 119.721 120.570 -0.001 0.000 2.142 190 I HA -0.312 3.859 4.170 0.002 0.000 0.240 190 I C 2.749 178.928 176.117 0.103 0.000 1.078 190 I CA 1.528 62.841 61.300 0.022 0.000 1.343 190 I CB -0.373 37.592 38.000 -0.059 0.000 1.046 190 I HN 0.246 nan 8.210 nan 0.000 0.405 191 R N 0.291 120.827 120.500 0.059 0.000 2.096 191 R HA -0.180 4.161 4.340 0.002 0.000 0.235 191 R C 2.554 178.881 176.300 0.045 0.000 1.127 191 R CA 1.675 57.804 56.100 0.048 0.000 0.968 191 R CB -0.206 30.112 30.300 0.030 0.000 0.861 191 R HN 0.253 nan 8.270 nan 0.000 0.440 192 S N -0.359 115.376 115.700 0.058 0.000 2.370 192 S HA -0.212 4.259 4.470 0.002 0.000 0.226 192 S C 1.578 176.212 174.600 0.058 0.000 1.033 192 S CA 1.441 59.666 58.200 0.041 0.000 1.011 192 S CB -0.377 62.851 63.200 0.048 0.000 0.852 192 S HN 0.618 nan 8.310 nan 0.000 0.457 193 W N 1.586 122.852 121.300 -0.057 0.000 2.355 193 W HA -0.099 4.563 4.660 0.003 0.000 0.309 193 W C 2.022 178.480 176.519 -0.102 0.000 1.206 193 W CA 1.547 58.856 57.345 -0.059 0.000 1.284 193 W CB -0.553 28.885 29.460 -0.037 0.000 1.145 193 W HN 0.107 nan 8.180 nan 0.000 0.502 194 V N 0.047 120.066 119.914 0.175 0.000 2.332 194 V HA -0.345 3.776 4.120 0.002 0.000 0.248 194 V C 2.457 178.369 176.094 -0.304 0.000 1.055 194 V CA 2.135 64.361 62.300 -0.124 0.000 1.038 194 V CB -1.442 30.311 31.823 -0.116 0.000 0.651 194 V HN 0.321 nan 8.190 nan 0.000 0.450 195 S N -0.131 115.455 115.700 -0.190 0.000 2.353 195 S HA -0.218 4.253 4.470 0.002 0.000 0.222 195 S C 2.255 176.713 174.600 -0.235 0.000 1.035 195 S CA 2.217 60.307 58.200 -0.183 0.000 1.025 195 S CB -0.323 62.812 63.200 -0.109 0.000 0.902 195 S HN 0.658 nan 8.310 nan 0.000 0.440 196 S N 0.961 116.503 115.700 -0.264 0.000 2.368 196 S HA 0.017 4.488 4.470 0.002 0.000 0.225 196 S C 1.896 176.266 174.600 -0.384 0.000 1.030 196 S CA 0.933 58.962 58.200 -0.284 0.000 0.999 196 S CB -0.189 62.849 63.200 -0.271 0.000 0.844 196 S HN 0.385 nan 8.310 nan 0.000 0.459 197 K N 0.274 120.303 120.400 -0.618 0.000 2.284 197 K HA 0.273 4.594 4.320 0.002 0.000 0.198 197 K C 1.584 177.890 176.600 -0.490 0.000 1.048 197 K CA 0.467 56.347 56.287 -0.679 0.000 0.987 197 K CB -0.004 31.718 32.500 -1.296 0.000 0.800 197 K HN 0.340 nan 8.250 nan 0.000 0.486 198 I N -1.029 119.243 120.570 -0.496 0.000 3.194 198 I HA 0.202 4.373 4.170 0.002 0.000 0.271 198 I C 0.880 176.818 176.117 -0.300 0.000 1.150 198 I CA 0.470 61.520 61.300 -0.417 0.000 1.440 198 I CB -0.351 37.233 38.000 -0.694 0.000 1.276 198 I HN 0.054 nan 8.210 nan 0.000 0.457 199 G N 0.139 108.768 108.800 -0.284 0.000 2.322 199 G HA2 0.330 4.291 3.960 0.002 0.000 0.289 199 G HA3 0.330 4.291 3.960 0.002 0.000 0.289 199 G C 0.313 175.112 174.900 -0.168 0.000 1.687 199 G CA -0.167 44.818 45.100 -0.192 0.000 0.944 199 G HN 0.185 nan 8.290 nan 0.000 0.718 200 A N 0.983 123.730 122.820 -0.122 0.000 1.933 200 A HA 0.039 4.360 4.320 0.002 0.000 0.218 200 A C 2.152 179.691 177.584 -0.075 0.000 1.175 200 A CA 2.644 54.625 52.037 -0.093 0.000 0.628 200 A CB -0.478 18.480 19.000 -0.070 0.000 0.814 200 A HN 1.056 nan 8.150 nan 0.000 0.444 201 D N 0.222 120.581 120.400 -0.068 0.000 2.097 201 D HA -0.134 4.507 4.640 0.002 0.000 0.195 201 D C 1.735 178.008 176.300 -0.046 0.000 0.989 201 D CA 1.628 55.601 54.000 -0.045 0.000 0.827 201 D CB -1.232 39.548 40.800 -0.034 0.000 0.966 201 D HN 0.211 nan 8.370 nan 0.000 0.456 202 V N 1.353 121.220 119.914 -0.079 0.000 2.332 202 V HA -0.236 3.885 4.120 0.002 0.000 0.248 202 V C 2.817 178.859 176.094 -0.086 0.000 1.055 202 V CA 2.059 64.305 62.300 -0.089 0.000 1.038 202 V CB -1.080 30.609 31.823 -0.223 0.000 0.651 202 V HN 0.422 nan 8.190 nan 0.000 0.450 203 A N 0.401 123.150 122.820 -0.119 0.000 1.933 203 A HA -0.083 4.238 4.320 0.002 0.000 0.218 203 A C 2.399 179.966 177.584 -0.028 0.000 1.175 203 A CA 1.879 53.866 52.037 -0.084 0.000 0.628 203 A CB -1.105 17.838 19.000 -0.094 0.000 0.814 203 A HN 0.545 nan 8.150 nan 0.000 0.444 204 G N -0.712 108.073 108.800 -0.024 0.000 2.422 204 G HA2 -0.133 3.828 3.960 0.002 0.000 0.218 204 G HA3 -0.133 3.828 3.960 0.002 0.000 0.218 204 G C 1.352 176.262 174.900 0.016 0.000 1.140 204 G CA 0.908 46.005 45.100 -0.004 0.000 0.775 204 G HN 0.655 nan 8.290 nan 0.000 0.545 205 E N -0.795 119.420 120.200 0.025 0.000 2.447 205 E HA 0.159 4.510 4.350 0.002 0.000 0.195 205 E C 0.242 176.887 176.600 0.075 0.000 1.028 205 E CA -0.618 55.811 56.400 0.049 0.000 0.876 205 E CB 0.308 30.038 29.700 0.050 0.000 0.885 205 E HN 0.281 nan 8.360 nan 0.000 0.500 206 L N 1.980 123.249 121.223 0.078 0.000 2.410 206 L HA 0.115 4.456 4.340 0.002 0.000 0.273 206 L C -0.336 176.600 176.870 0.110 0.000 1.144 206 L CA 0.023 54.935 54.840 0.121 0.000 0.863 206 L CB 0.412 42.547 42.059 0.127 0.000 1.140 206 L HN -0.252 nan 8.230 nan 0.000 0.463 207 R N 5.665 126.242 120.500 0.129 0.000 2.234 207 R HA 0.500 4.841 4.340 0.002 0.000 0.324 207 R C -0.821 175.548 176.300 0.116 0.000 1.054 207 R CA 0.131 56.304 56.100 0.122 0.000 0.912 207 R CB 0.356 30.743 30.300 0.144 0.000 1.030 207 R HN 0.627 nan 8.270 nan 0.000 0.455 208 I N 5.377 126.003 120.570 0.094 0.000 2.354 208 I HA 0.280 4.451 4.170 0.002 0.000 0.286 208 I C -0.407 175.784 176.117 0.124 0.000 1.007 208 I CA -0.539 60.783 61.300 0.037 0.000 1.167 208 I CB 0.911 38.852 38.000 -0.099 0.000 1.320 208 I HN 0.281 nan 8.210 nan 0.000 0.458 209 L N 5.920 127.227 121.223 0.141 0.000 2.334 209 L HA 0.450 4.791 4.340 0.002 0.000 0.275 209 L C -0.649 176.453 176.870 0.386 0.000 1.036 209 L CA -0.913 54.056 54.840 0.215 0.000 0.807 209 L CB 1.226 43.376 42.059 0.152 0.000 1.231 209 L HN 0.456 nan 8.230 nan 0.000 0.438 210 Y N 0.901 121.418 120.300 0.361 0.000 2.334 210 Y HA 0.701 5.251 4.550 0.001 0.000 0.328 210 Y C 0.122 176.231 175.900 0.349 0.000 1.130 210 Y CA -0.462 57.894 58.100 0.427 0.000 1.163 210 Y CB 1.840 40.527 38.460 0.379 0.000 1.207 210 Y HN 0.548 nan 8.280 nan 0.000 0.471 211 G N 1.293 109.520 108.800 -0.956 0.000 2.659 211 G HA2 0.542 4.503 3.960 0.002 0.000 0.296 211 G HA3 0.542 4.503 3.960 0.002 0.000 0.296 211 G C -0.797 173.520 174.900 -0.971 0.000 1.369 211 G CA -0.638 44.061 45.100 -0.668 0.000 0.937 211 G HN 1.422 nan 8.290 nan 0.000 0.485 212 G N -0.348 108.188 108.800 -0.440 0.000 2.594 212 G HA2 0.396 4.357 3.960 0.002 0.000 0.422 212 G HA3 0.396 4.357 3.960 0.002 0.000 0.422 212 G C 0.382 175.276 174.900 -0.010 0.000 1.190 212 G CA 0.233 45.170 45.100 -0.271 0.000 1.234 212 G HN 1.902 nan 8.290 nan 0.000 0.584 213 S N -2.020 113.687 115.700 0.012 0.000 3.635 213 S HA -0.223 4.248 4.470 0.002 0.000 0.328 213 S C 1.028 175.679 174.600 0.086 0.000 1.135 213 S CA 0.780 59.015 58.200 0.058 0.000 0.942 213 S CB -1.463 61.784 63.200 0.077 0.000 0.930 213 S HN 1.789 nan 8.310 nan 0.000 0.512 214 V N 2.487 122.452 119.914 0.084 0.000 2.740 214 V HA 0.417 4.538 4.120 0.002 0.000 0.303 214 V C 0.603 176.673 176.094 -0.039 0.000 1.054 214 V CA 0.307 62.612 62.300 0.009 0.000 1.106 214 V CB 0.905 32.674 31.823 -0.090 0.000 0.957 214 V HN 0.793 nan 8.190 nan 0.000 0.486 215 N N 2.581 121.233 118.700 -0.080 0.000 3.157 215 N HA 0.459 5.200 4.740 0.002 0.000 0.291 215 N C 0.808 176.260 175.510 -0.096 0.000 1.515 215 N CA -0.161 52.854 53.050 -0.058 0.000 0.807 215 N CB 0.999 39.477 38.487 -0.015 0.000 1.672 215 N HN 0.417 nan 8.380 nan 0.000 0.592 216 G N -0.415 108.351 108.800 -0.057 0.000 2.432 216 G HA2 -0.202 3.759 3.960 0.002 0.000 0.219 216 G HA3 -0.202 3.759 3.960 0.002 0.000 0.219 216 G C 0.952 175.821 174.900 -0.052 0.000 1.135 216 G CA 0.689 45.753 45.100 -0.060 0.000 0.767 216 G HN 0.565 nan 8.290 nan 0.000 0.550 217 K N 0.872 121.250 120.400 -0.035 0.000 2.031 217 K HA -0.070 4.251 4.320 0.002 0.000 0.205 217 K C 2.265 178.849 176.600 -0.026 0.000 1.049 217 K CA 1.410 57.683 56.287 -0.022 0.000 0.939 217 K CB -0.152 32.342 32.500 -0.010 0.000 0.717 217 K HN 0.445 nan 8.250 nan 0.000 0.438 218 N N 0.672 119.349 118.700 -0.038 0.000 2.422 218 N HA -0.001 4.740 4.740 0.002 0.000 0.181 218 N C 1.442 176.918 175.510 -0.058 0.000 1.080 218 N CA 0.868 53.899 53.050 -0.032 0.000 0.893 218 N CB -0.050 38.426 38.487 -0.018 0.000 0.973 218 N HN 0.054 nan 8.380 nan 0.000 0.456 219 A N 0.983 123.719 122.820 -0.140 0.000 1.933 219 A HA -0.078 4.243 4.320 0.002 0.000 0.218 219 A C 2.310 179.937 177.584 0.071 0.000 1.175 219 A CA 1.399 53.278 52.037 -0.262 0.000 0.628 219 A CB -0.613 18.083 19.000 -0.505 0.000 0.814 219 A HN 0.274 nan 8.150 nan 0.000 0.444 220 R N -0.032 120.500 120.500 0.052 0.000 2.080 220 R HA -0.091 4.250 4.340 0.002 0.000 0.236 220 R C 2.099 178.488 176.300 0.147 0.000 1.137 220 R CA 2.651 58.817 56.100 0.111 0.000 0.943 220 R CB -1.454 28.874 30.300 0.046 0.000 0.846 220 R HN 0.438 nan 8.270 nan 0.000 0.431 221 T N 1.248 115.855 114.554 0.088 0.000 2.746 221 T HA -0.072 4.279 4.350 0.002 0.000 0.267 221 T C 1.813 176.564 174.700 0.085 0.000 1.039 221 T CA 1.460 63.600 62.100 0.067 0.000 1.142 221 T CB -0.214 68.672 68.868 0.030 0.000 0.866 221 T HN 0.125 nan 8.240 nan 0.000 0.444 222 L N -0.443 120.856 121.223 0.127 0.000 2.012 222 L HA -0.121 4.220 4.340 0.002 0.000 0.210 222 L C 2.367 179.357 176.870 0.200 0.000 1.073 222 L CA 1.592 56.523 54.840 0.151 0.000 0.748 222 L CB -0.525 41.686 42.059 0.254 0.000 0.891 222 L HN 0.253 nan 8.230 nan 0.000 0.431 223 Y N 0.500 120.960 120.300 0.267 0.000 2.333 223 Y HA -0.236 4.315 4.550 0.001 0.000 0.290 223 Y C 2.596 178.513 175.900 0.028 0.000 1.144 223 Y CA 1.140 59.308 58.100 0.114 0.000 1.228 223 Y CB 0.002 38.567 38.460 0.174 0.000 0.985 223 Y HN 0.225 nan 8.280 nan 0.000 0.542 224 Q N 0.225 120.075 119.800 0.082 0.000 2.364 224 Q HA -0.107 4.234 4.340 0.002 0.000 0.207 224 Q C 0.335 176.279 176.000 -0.092 0.000 0.970 224 Q CA 0.734 56.538 55.803 0.002 0.000 0.888 224 Q CB -0.365 28.396 28.738 0.038 0.000 0.951 224 Q HN 0.496 nan 8.270 nan 0.000 0.469 225 Q N 0.094 119.819 119.800 -0.125 0.000 2.364 225 Q HA 0.135 4.476 4.340 0.002 0.000 0.267 225 Q C 1.554 177.453 176.000 -0.169 0.000 0.999 225 Q CA 0.598 56.321 55.803 -0.133 0.000 0.886 225 Q CB 0.211 28.861 28.738 -0.147 0.000 1.243 225 Q HN 0.290 nan 8.270 nan 0.000 0.415 226 R N 3.195 123.628 120.500 -0.111 0.000 2.117 226 R HA -0.161 4.180 4.340 0.002 0.000 0.243 226 R C 0.786 177.029 176.300 -0.096 0.000 1.143 226 R CA 2.234 58.278 56.100 -0.094 0.000 0.968 226 R CB -0.595 29.674 30.300 -0.052 0.000 0.863 226 R HN 0.684 nan 8.270 nan 0.000 0.444 227 D N -0.611 119.744 120.400 -0.074 0.000 2.424 227 D HA 0.189 4.830 4.640 0.002 0.000 0.220 227 D C -0.828 175.510 176.300 0.063 0.000 1.150 227 D CA 0.030 54.032 54.000 0.004 0.000 0.831 227 D CB 0.770 41.613 40.800 0.073 0.000 0.981 227 D HN 0.213 nan 8.370 nan 0.000 0.500 228 V N 1.541 121.379 119.914 -0.128 0.000 2.383 228 V HA 0.172 4.293 4.120 0.002 0.000 0.275 228 V C 0.547 176.476 176.094 -0.276 0.000 1.036 228 V CA -0.388 61.817 62.300 -0.158 0.000 0.889 228 V CB 1.314 32.939 31.823 -0.330 0.000 0.985 228 V HN 0.014 nan 8.190 nan 0.000 0.459 229 N N 3.460 122.121 118.700 -0.065 0.000 2.234 229 N HA 0.526 5.267 4.740 0.002 0.000 0.227 229 N C 0.462 176.042 175.510 0.116 0.000 1.151 229 N CA 0.348 53.405 53.050 0.011 0.000 0.865 229 N CB 1.096 39.626 38.487 0.071 0.000 1.066 229 N HN 0.931 nan 8.380 nan 0.000 0.515 230 G N 0.111 108.860 108.800 -0.085 0.000 2.278 230 G HA2 0.084 4.045 3.960 0.002 0.000 0.265 230 G HA3 0.084 4.045 3.960 0.002 0.000 0.265 230 G C -1.919 172.591 174.900 -0.651 0.000 1.329 230 G CA -0.999 43.913 45.100 -0.315 0.000 1.017 230 G HN 0.025 nan 8.290 nan 0.000 0.472 231 F N -0.924 119.158 119.950 0.220 0.000 2.613 231 F HA 0.785 5.314 4.527 0.003 0.000 0.310 231 F C -0.354 175.543 175.800 0.163 0.000 1.085 231 F CA -0.872 57.252 58.000 0.207 0.000 0.945 231 F CB 2.190 41.309 39.000 0.199 0.000 1.298 231 F HN 0.514 nan 8.300 nan 0.000 0.455 232 L N 2.273 123.689 121.223 0.322 0.000 2.333 232 L HA 0.932 5.273 4.340 0.002 0.000 0.280 232 L C -0.692 176.276 176.870 0.163 0.000 1.004 232 L CA -0.317 54.640 54.840 0.194 0.000 0.820 232 L CB 0.794 42.922 42.059 0.115 0.000 1.247 232 L HN 0.778 nan 8.230 nan 0.000 0.416 233 A N 2.988 125.894 122.820 0.144 0.000 2.552 233 A HA 0.900 5.221 4.320 0.002 0.000 0.288 233 A C -0.129 177.461 177.584 0.010 0.000 1.193 233 A CA -0.219 51.886 52.037 0.114 0.000 0.713 233 A CB 0.576 19.720 19.000 0.240 0.000 1.305 233 A HN 0.871 nan 8.150 nan 0.000 0.424 239 K N 2.246 122.740 120.400 0.157 0.000 2.548 239 K HA 0.736 5.057 4.320 0.002 0.000 0.282 239 K C -2.747 173.992 176.600 0.232 0.000 1.006 239 K CA -1.556 54.806 56.287 0.125 0.000 0.892 239 K CB 1.372 33.914 32.500 0.070 0.000 1.499 239 K HN -0.089 nan 8.250 nan 0.000 0.433 240 P HA -0.243 nan 4.420 nan 0.000 0.218 240 P C 0.716 178.150 177.300 0.224 0.000 1.148 240 P CA 1.611 64.808 63.100 0.162 0.000 0.822 240 P CB 0.027 31.768 31.700 0.069 0.000 0.784 241 E N -1.510 118.797 120.200 0.179 0.000 2.478 241 E HA -0.155 4.196 4.350 0.002 0.000 0.198 241 E C 1.583 178.288 176.600 0.175 0.000 1.046 241 E CA 0.109 56.592 56.400 0.138 0.000 0.870 241 E CB -1.106 28.644 29.700 0.082 0.000 0.818 241 E HN 0.146 nan 8.360 nan 0.000 0.527 242 F N 1.810 121.831 119.950 0.119 0.000 2.250 242 F HA -0.183 4.345 4.527 0.001 0.000 0.301 242 F C 1.843 177.658 175.800 0.025 0.000 1.077 242 F CA 0.964 59.003 58.000 0.066 0.000 1.348 242 F CB -0.120 38.939 39.000 0.098 0.000 1.040 242 F HN -0.103 nan 8.300 nan 0.000 0.509 243 V N 0.296 120.255 119.914 0.075 0.000 2.407 243 V HA -0.304 3.817 4.120 0.002 0.000 0.248 243 V C 2.077 178.108 176.094 -0.106 0.000 1.055 243 V CA 2.313 64.594 62.300 -0.030 0.000 1.049 243 V CB -0.595 31.304 31.823 0.127 0.000 0.662 243 V HN 0.291 nan 8.190 nan 0.000 0.455 244 D N -0.329 120.036 120.400 -0.058 0.000 2.183 244 D HA -0.030 4.611 4.640 0.002 0.000 0.203 244 D C 2.088 178.314 176.300 -0.124 0.000 0.969 244 D CA 1.009 54.969 54.000 -0.066 0.000 0.842 244 D CB -0.017 40.766 40.800 -0.029 0.000 0.957 244 D HN 0.400 nan 8.370 nan 0.000 0.484 245 I N 0.922 121.385 120.570 -0.178 0.000 2.226 245 I HA -0.230 3.941 4.170 0.002 0.000 0.245 245 I C 2.394 178.369 176.117 -0.237 0.000 1.100 245 I CA 0.729 61.890 61.300 -0.231 0.000 1.374 245 I CB -0.170 37.706 38.000 -0.205 0.000 1.057 245 I HN -0.062 nan 8.210 nan 0.000 0.413 246 I N 1.420 121.734 120.570 -0.426 0.000 2.163 246 I HA -0.331 3.840 4.170 0.002 0.000 0.243 246 I C 3.073 179.120 176.117 -0.117 0.000 1.085 246 I CA 1.913 62.994 61.300 -0.365 0.000 1.347 246 I CB -0.688 37.015 38.000 -0.495 0.000 1.044 246 I HN 0.210 nan 8.210 nan 0.000 0.408 247 K N 0.905 121.253 120.400 -0.086 0.000 2.280 247 K HA 0.017 4.338 4.320 0.002 0.000 0.202 247 K C 2.057 178.620 176.600 -0.061 0.000 1.047 247 K CA 1.477 57.757 56.287 -0.011 0.000 0.942 247 K CB -1.149 31.335 32.500 -0.026 0.000 0.739 247 K HN 0.527 nan 8.250 nan 0.000 0.457 248 A N 1.460 124.239 122.820 -0.069 0.000 2.169 248 A HA 0.061 4.382 4.320 0.002 0.000 0.212 248 A C 1.902 179.377 177.584 -0.182 0.000 1.153 248 A CA 1.365 53.368 52.037 -0.055 0.000 0.756 248 A CB -0.680 18.325 19.000 0.010 0.000 0.813 248 A HN 0.623 nan 8.150 nan 0.000 0.471 249 T N -0.078 114.296 114.554 -0.300 0.000 3.820 249 T HA 0.391 4.742 4.350 0.002 0.000 0.224 249 T C 0.024 174.171 174.700 -0.921 0.000 0.869 249 T CA -0.068 61.513 62.100 -0.866 0.000 0.932 249 T CB -1.106 67.537 68.868 -0.375 0.000 1.259 249 T HN 0.741 nan 8.240 nan 0.000 0.676 250 Q N 0.000 119.363 119.800 -0.728 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.569 55.803 -0.390 0.000 1.022 250 Q CB 0.000 28.341 28.738 -0.661 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481