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 3bus_1_A DATA FIRST_RESID 23 DATA SEQUENCE IWGENLHFGY WEDAGADVSV DDATDRLTDE XIALLDVRSG DRVLDVGCGI DATA SEQUENCE GKPAVRLATA RDVRVTGISI SRPQVNQANA RATAAGLANR VTFSYADAXD DATA SEQUENCE LPFEDASFDA VWALESLHHX PDRGRALREX ARVLRPGGTV AIADFVLLAP DATA SEQUENCE VEGAKKEAVD AFRAGGGVLS LGGIDEYESD VRQAELVVTS TVDISAQARP DATA SEQUENCE SLVKTAEAFE NARSQVEPFX GAEGLDRXIA TFRGLAEVPE AGYVLIGARK DATA SEQUENCE P 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.212 176.117 0.158 0.000 1.063 23 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 23 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 24 W N 1.743 123.032 121.300 -0.019 0.000 3.316 24 W HA 0.508 5.166 4.660 -0.002 0.000 0.327 24 W C 1.652 178.195 176.519 0.039 0.000 1.232 24 W CA 0.312 57.656 57.345 -0.002 0.000 1.805 24 W CB -1.431 28.011 29.460 -0.030 0.000 1.090 24 W HN 0.137 nan 8.180 nan 0.000 0.654 25 G N 1.382 110.311 108.800 0.214 0.000 2.679 25 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.214 25 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.214 25 G C 0.698 175.724 174.900 0.209 0.000 1.315 25 G CA 0.615 45.867 45.100 0.254 0.000 0.836 25 G HN 0.105 nan 8.290 nan 0.000 0.580 26 E N 1.038 121.337 120.200 0.164 0.000 2.888 26 E HA 0.125 4.473 4.350 -0.002 0.000 0.271 26 E C 0.726 177.402 176.600 0.127 0.000 1.527 26 E CA 0.142 56.634 56.400 0.153 0.000 1.700 26 E CB -1.161 28.631 29.700 0.153 0.000 1.410 26 E HN 0.530 nan 8.360 nan 0.000 0.445 27 N N -0.689 118.043 118.700 0.054 0.000 2.149 27 N HA 0.135 4.874 4.740 -0.002 0.000 0.229 27 N C -1.003 174.546 175.510 0.066 0.000 1.284 27 N CA -0.312 52.832 53.050 0.158 0.000 0.864 27 N CB 0.683 39.333 38.487 0.272 0.000 1.169 27 N HN 0.132 nan 8.380 nan 0.000 0.478 28 L N 2.028 123.166 121.223 -0.141 0.000 2.313 28 L HA 0.418 4.757 4.340 -0.002 0.000 0.283 28 L C -1.388 175.225 176.870 -0.428 0.000 1.013 28 L CA -0.537 54.152 54.840 -0.252 0.000 0.816 28 L CB 0.681 42.537 42.059 -0.337 0.000 1.236 28 L HN 0.085 nan 8.230 nan 0.000 0.419 29 H N 5.409 124.515 119.070 0.060 0.000 2.727 29 H HA 0.296 4.851 4.556 -0.002 0.000 0.330 29 H C -0.750 174.621 175.328 0.071 0.000 0.986 29 H CA -0.518 55.612 56.048 0.137 0.000 1.251 29 H CB 0.870 30.705 29.762 0.123 0.000 1.493 29 H HN 0.477 nan 8.280 nan 0.000 0.515 30 F N 1.285 121.339 119.950 0.173 0.000 2.545 30 F HA 0.312 4.837 4.527 -0.002 0.000 0.348 30 F C 1.485 177.303 175.800 0.030 0.000 1.163 30 F CA 0.928 58.947 58.000 0.032 0.000 1.331 30 F CB 0.842 39.728 39.000 -0.189 0.000 1.138 30 F HN 0.558 nan 8.300 nan 0.000 0.602 31 G N 0.841 109.798 108.800 0.262 0.000 2.714 31 G HA2 0.397 4.356 3.960 -0.002 0.000 0.292 31 G HA3 0.397 4.356 3.960 -0.002 0.000 0.292 31 G C -2.352 172.569 174.900 0.034 0.000 1.308 31 G CA -0.613 44.525 45.100 0.064 0.000 0.964 31 G HN 0.476 nan 8.290 nan 0.000 0.484 32 Y N 0.282 120.428 120.300 -0.256 0.000 2.353 32 Y HA 0.555 5.104 4.550 -0.002 0.000 0.340 32 Y C -1.138 174.583 175.900 -0.299 0.000 0.972 32 Y CA -0.906 57.100 58.100 -0.156 0.000 1.157 32 Y CB 0.813 39.203 38.460 -0.118 0.000 1.157 32 Y HN 0.432 nan 8.280 nan 0.000 0.495 33 W N 5.335 126.502 121.300 -0.222 0.000 2.632 33 W HA 0.467 5.125 4.660 -0.002 0.000 0.328 33 W C 0.564 176.973 176.519 -0.183 0.000 1.044 33 W CA -0.597 56.678 57.345 -0.117 0.000 1.225 33 W CB 1.635 31.035 29.460 -0.100 0.000 1.396 33 W HN 0.568 nan 8.180 nan 0.000 0.499 34 E N 0.202 120.492 120.200 0.151 0.000 2.444 34 E HA -0.068 4.280 4.350 -0.002 0.000 0.209 34 E C 1.046 177.699 176.600 0.088 0.000 0.806 34 E CA 0.291 56.747 56.400 0.092 0.000 1.240 34 E CB 0.548 30.346 29.700 0.163 0.000 1.238 34 E HN 0.482 nan 8.360 nan 0.000 0.591 35 D N 0.270 120.738 120.400 0.114 0.000 2.137 35 D HA -0.058 4.580 4.640 -0.002 0.000 0.202 35 D C 1.208 177.543 176.300 0.058 0.000 0.970 35 D CA 1.605 55.654 54.000 0.083 0.000 0.837 35 D CB 0.387 41.241 40.800 0.091 0.000 0.981 35 D HN 0.233 nan 8.370 nan 0.000 0.475 36 A N -0.305 122.551 122.820 0.061 0.000 3.661 36 A HA -0.175 4.144 4.320 -0.002 0.000 0.269 36 A C 1.288 178.884 177.584 0.020 0.000 1.056 36 A CA 1.835 53.884 52.037 0.020 0.000 1.159 36 A CB -1.698 17.303 19.000 0.001 0.000 1.105 36 A HN 0.483 nan 8.150 nan 0.000 0.907 37 G N -1.943 106.883 108.800 0.044 0.000 5.338 37 G HA2 0.699 4.657 3.960 -0.002 0.000 0.198 37 G HA3 0.699 4.657 3.960 -0.002 0.000 0.198 37 G C -0.362 174.569 174.900 0.051 0.000 0.708 37 G CA 1.213 46.335 45.100 0.037 0.000 0.626 37 G HN 1.996 nan 8.290 nan 0.000 0.419 38 A N 0.241 123.108 122.820 0.079 0.000 2.381 38 A HA 0.640 4.958 4.320 -0.002 0.000 0.299 38 A C -0.955 176.695 177.584 0.110 0.000 1.049 38 A CA -0.560 51.526 52.037 0.080 0.000 0.715 38 A CB 1.374 20.419 19.000 0.075 0.000 1.222 38 A HN 0.036 nan 8.150 nan 0.000 0.428 39 D N 2.758 123.207 120.400 0.083 0.000 2.545 39 D HA 0.277 4.916 4.640 -0.002 0.000 0.227 39 D C 0.483 176.842 176.300 0.098 0.000 1.150 39 D CA 0.594 54.650 54.000 0.093 0.000 1.046 39 D CB 0.283 41.118 40.800 0.058 0.000 1.098 39 D HN 0.479 nan 8.370 nan 0.000 0.502 40 V N -0.389 119.613 119.914 0.146 0.000 2.612 40 V HA 0.587 4.706 4.120 -0.002 0.000 0.301 40 V C 0.671 176.838 176.094 0.121 0.000 1.046 40 V CA -1.029 61.319 62.300 0.080 0.000 0.946 40 V CB 1.681 33.497 31.823 -0.012 0.000 1.003 40 V HN 0.285 nan 8.190 nan 0.000 0.459 41 S N 2.468 118.192 115.700 0.039 0.000 2.608 41 S HA 0.269 4.737 4.470 -0.002 0.000 0.261 41 S C 0.934 175.570 174.600 0.060 0.000 1.314 41 S CA 0.138 58.379 58.200 0.068 0.000 0.992 41 S CB 1.364 64.577 63.200 0.022 0.000 0.935 41 S HN 0.912 nan 8.310 nan 0.000 0.564 42 V N 1.075 121.075 119.914 0.144 0.000 2.626 42 V HA -0.121 3.998 4.120 -0.002 0.000 0.252 42 V C 1.865 177.967 176.094 0.013 0.000 1.067 42 V CA 2.042 64.445 62.300 0.172 0.000 1.081 42 V CB -0.810 31.129 31.823 0.193 0.000 0.686 42 V HN 0.849 nan 8.190 nan 0.000 0.468 43 D N -0.538 119.852 120.400 -0.016 0.000 2.194 43 D HA -0.112 4.527 4.640 -0.002 0.000 0.204 43 D C 1.719 177.964 176.300 -0.092 0.000 0.964 43 D CA 0.962 54.935 54.000 -0.044 0.000 0.846 43 D CB -0.055 40.727 40.800 -0.031 0.000 0.962 43 D HN 0.431 nan 8.370 nan 0.000 0.490 44 D N 1.147 121.471 120.400 -0.127 0.000 2.097 44 D HA -0.093 4.546 4.640 -0.002 0.000 0.195 44 D C 2.091 178.221 176.300 -0.283 0.000 0.989 44 D CA 1.149 55.045 54.000 -0.173 0.000 0.827 44 D CB -0.248 40.455 40.800 -0.163 0.000 0.966 44 D HN 0.097 nan 8.370 nan 0.000 0.456 45 A N 0.207 122.721 122.820 -0.510 0.000 1.930 45 A HA -0.128 4.190 4.320 -0.002 0.000 0.217 45 A C 2.317 179.692 177.584 -0.348 0.000 1.175 45 A CA 1.944 53.537 52.037 -0.740 0.000 0.627 45 A CB -0.799 17.134 19.000 -1.779 0.000 0.815 45 A HN 0.225 nan 8.150 nan 0.000 0.443 46 T N 0.306 114.744 114.554 -0.193 0.000 2.746 46 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 46 T C 1.460 176.121 174.700 -0.066 0.000 1.039 46 T CA 1.474 63.536 62.100 -0.063 0.000 1.142 46 T CB -0.374 68.489 68.868 -0.008 0.000 0.866 46 T HN 0.439 nan 8.240 nan 0.000 0.444 47 D N 0.725 121.074 120.400 -0.086 0.000 2.117 47 D HA -0.046 4.592 4.640 -0.002 0.000 0.197 47 D C 2.362 178.620 176.300 -0.070 0.000 0.987 47 D CA 0.626 54.588 54.000 -0.063 0.000 0.829 47 D CB -0.225 40.538 40.800 -0.061 0.000 0.961 47 D HN 0.086 nan 8.370 nan 0.000 0.460 48 R N 0.567 121.005 120.500 -0.103 0.000 2.091 48 R HA -0.126 4.213 4.340 -0.002 0.000 0.238 48 R C 2.228 178.459 176.300 -0.116 0.000 1.136 48 R CA 0.562 56.593 56.100 -0.115 0.000 0.959 48 R CB -0.768 29.462 30.300 -0.117 0.000 0.856 48 R HN 0.219 nan 8.270 nan 0.000 0.437 49 L N 0.800 121.990 121.223 -0.055 0.000 2.017 49 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 49 L C 2.006 178.847 176.870 -0.048 0.000 1.073 49 L CA 2.093 56.927 54.840 -0.011 0.000 0.745 49 L CB -1.087 41.002 42.059 0.051 0.000 0.894 49 L HN 0.092 nan 8.230 nan 0.000 0.432 50 T N -0.119 114.406 114.554 -0.048 0.000 2.665 50 T HA -0.218 4.130 4.350 -0.002 0.000 0.268 50 T C 1.522 176.225 174.700 0.005 0.000 1.035 50 T CA 1.710 63.782 62.100 -0.046 0.000 1.151 50 T CB -0.496 68.374 68.868 0.004 0.000 0.862 50 T HN 0.418 nan 8.240 nan 0.000 0.438 51 D N 0.903 121.293 120.400 -0.016 0.000 2.133 51 D HA -0.054 4.585 4.640 -0.002 0.000 0.195 51 D C 1.390 177.667 176.300 -0.038 0.000 0.997 51 D CA 0.892 54.880 54.000 -0.019 0.000 0.840 51 D CB -0.230 40.535 40.800 -0.059 0.000 0.947 51 D HN 0.442 nan 8.370 nan 0.000 0.452 55 A N 0.783 123.647 122.820 0.073 0.000 2.015 55 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 55 A C 2.030 179.641 177.584 0.045 0.000 1.163 55 A CA 1.760 53.819 52.037 0.036 0.000 0.646 55 A CB -0.259 18.743 19.000 0.004 0.000 0.806 55 A HN 0.394 nan 8.150 nan 0.000 0.448 56 L N -0.725 120.541 121.223 0.071 0.000 2.202 56 L HA 0.306 4.644 4.340 -0.002 0.000 0.205 56 L C 0.922 177.841 176.870 0.082 0.000 1.083 56 L CA 0.559 55.438 54.840 0.065 0.000 0.790 56 L CB -0.239 41.855 42.059 0.059 0.000 0.942 56 L HN 0.305 nan 8.230 nan 0.000 0.452 57 L N 0.492 121.791 121.223 0.127 0.000 2.492 57 L HA -0.015 4.324 4.340 -0.002 0.000 0.280 57 L C -0.202 176.694 176.870 0.044 0.000 1.240 57 L CA 0.498 55.392 54.840 0.090 0.000 0.831 57 L CB 0.091 42.200 42.059 0.084 0.000 1.100 57 L HN 0.180 nan 8.230 nan 0.000 0.505 58 D N 1.545 121.956 120.400 0.018 0.000 2.513 58 D HA 0.266 4.905 4.640 -0.002 0.000 0.295 58 D C -1.077 175.218 176.300 -0.008 0.000 1.202 58 D CA -0.075 53.930 54.000 0.008 0.000 0.849 58 D CB 0.895 41.702 40.800 0.011 0.000 1.116 58 D HN 0.046 nan 8.370 nan 0.000 0.502 59 V N 2.508 122.411 119.914 -0.019 0.000 2.630 59 V HA 0.727 4.846 4.120 -0.002 0.000 0.305 59 V C -0.311 175.764 176.094 -0.033 0.000 1.046 59 V CA -0.553 61.725 62.300 -0.036 0.000 0.934 59 V CB 1.702 33.484 31.823 -0.069 0.000 1.003 59 V HN 0.512 nan 8.190 nan 0.000 0.451 60 R N 2.848 123.328 120.500 -0.033 0.000 2.867 60 R HA 0.631 4.970 4.340 -0.002 0.000 0.268 60 R C -0.295 175.985 176.300 -0.033 0.000 1.014 60 R CA -0.495 55.588 56.100 -0.029 0.000 0.946 60 R CB 1.370 31.658 30.300 -0.021 0.000 1.208 60 R HN 0.534 nan 8.270 nan 0.000 0.477 61 S N 0.163 115.846 115.700 -0.029 0.000 3.225 61 S HA 0.185 4.653 4.470 -0.002 0.000 0.378 61 S C 1.147 175.729 174.600 -0.030 0.000 1.190 61 S CA 1.643 59.826 58.200 -0.029 0.000 1.104 61 S CB -0.843 62.343 63.200 -0.023 0.000 0.795 61 S HN 1.169 nan 8.310 nan 0.000 0.517 62 G N 4.104 112.883 108.800 -0.036 0.000 2.184 62 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.206 62 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.206 62 G C -0.274 174.602 174.900 -0.039 0.000 0.995 62 G CA -0.010 45.069 45.100 -0.036 0.000 0.651 62 G HN 0.679 nan 8.290 nan 0.000 0.511 63 D N 0.430 120.804 120.400 -0.043 0.000 2.371 63 D HA 0.583 5.222 4.640 -0.002 0.000 0.242 63 D C 0.966 177.240 176.300 -0.044 0.000 1.218 63 D CA 0.110 54.085 54.000 -0.042 0.000 0.945 63 D CB 0.454 41.227 40.800 -0.046 0.000 1.137 63 D HN 0.432 nan 8.370 nan 0.000 0.464 64 R N -0.107 120.384 120.500 -0.016 0.000 2.562 64 R HA 0.648 4.986 4.340 -0.002 0.000 0.298 64 R C -1.058 175.269 176.300 0.045 0.000 0.961 64 R CA -0.902 55.217 56.100 0.032 0.000 0.881 64 R CB 1.780 32.128 30.300 0.081 0.000 1.159 64 R HN 0.078 nan 8.270 nan 0.000 0.450 65 V N 3.957 123.813 119.914 -0.096 0.000 2.531 65 V HA 0.319 4.437 4.120 -0.002 0.000 0.301 65 V C -0.812 174.912 176.094 -0.617 0.000 1.034 65 V CA -0.955 61.153 62.300 -0.321 0.000 0.865 65 V CB 1.755 33.328 31.823 -0.416 0.000 0.995 65 V HN 0.509 nan 8.190 nan 0.000 0.424 66 L N 3.855 124.500 121.223 -0.964 0.000 2.312 66 L HA 0.712 5.051 4.340 -0.002 0.000 0.281 66 L C -0.518 176.053 176.870 -0.498 0.000 1.070 66 L CA 0.378 54.581 54.840 -1.061 0.000 0.805 66 L CB 1.347 42.492 42.059 -1.524 0.000 1.174 66 L HN 0.808 nan 8.230 nan 0.000 0.434 67 D N 3.805 124.032 120.400 -0.289 0.000 2.481 67 D HA 0.392 5.031 4.640 -0.002 0.000 0.246 67 D C -1.445 174.927 176.300 0.119 0.000 1.109 67 D CA -0.274 53.755 54.000 0.049 0.000 0.845 67 D CB 1.536 42.399 40.800 0.105 0.000 1.160 67 D HN 0.286 nan 8.370 nan 0.000 0.534 68 V N 3.534 123.550 119.914 0.169 0.000 2.350 68 V HA 0.678 4.797 4.120 -0.002 0.000 0.276 68 V C 1.066 177.225 176.094 0.108 0.000 1.028 68 V CA -0.117 62.247 62.300 0.107 0.000 0.860 68 V CB 0.939 32.807 31.823 0.075 0.000 0.990 68 V HN 0.929 nan 8.190 nan 0.000 0.453 69 G N 3.725 112.580 108.800 0.091 0.000 2.417 69 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.291 69 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.291 69 G C 0.693 175.670 174.900 0.128 0.000 1.094 69 G CA 0.082 45.229 45.100 0.078 0.000 1.146 69 G HN 1.374 nan 8.290 nan 0.000 0.519 70 C N -0.354 119.050 119.300 0.172 0.000 2.422 70 C HA 0.448 4.907 4.460 -0.002 0.000 0.286 70 C C 2.713 177.776 174.990 0.122 0.000 1.412 70 C CA 0.657 59.811 59.018 0.226 0.000 1.786 70 C CB -1.338 26.629 27.740 0.379 0.000 1.835 70 C HN 2.542 nan 8.230 nan 0.000 0.533 71 G N 2.604 111.455 108.800 0.085 0.000 2.591 71 G HA2 -0.377 3.581 3.960 -0.002 0.000 0.298 71 G HA3 -0.377 3.581 3.960 -0.002 0.000 0.298 71 G C 0.418 175.308 174.900 -0.017 0.000 1.195 71 G CA 1.013 46.150 45.100 0.063 0.000 0.989 71 G HN 1.379 nan 8.290 nan 0.000 0.551 72 I N -1.133 119.415 120.570 -0.036 0.000 3.875 72 I HA 0.579 4.748 4.170 -0.002 0.000 0.329 72 I C 1.595 177.591 176.117 -0.202 0.000 1.295 72 I CA 0.888 62.118 61.300 -0.116 0.000 1.129 72 I CB 0.193 38.155 38.000 -0.063 0.000 1.008 72 I HN 2.164 nan 8.210 nan 0.000 0.413 73 G N 1.717 110.415 108.800 -0.170 0.000 2.179 73 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.220 73 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.220 73 G C 0.849 175.762 174.900 0.021 0.000 0.990 73 G CA 0.293 45.289 45.100 -0.174 0.000 0.646 73 G HN 0.432 nan 8.290 nan 0.000 0.517 74 K N 0.805 121.202 120.400 -0.006 0.000 2.009 74 K HA -0.056 4.263 4.320 -0.002 0.000 0.210 74 K C -0.218 176.431 176.600 0.082 0.000 1.049 74 K CA 1.843 58.136 56.287 0.011 0.000 0.929 74 K CB -0.595 31.872 32.500 -0.055 0.000 0.714 74 K HN 0.365 nan 8.250 nan 0.000 0.440 75 P HA -0.190 nan 4.420 nan 0.000 0.216 75 P C 0.927 178.446 177.300 0.366 0.000 1.150 75 P CA 1.689 64.925 63.100 0.228 0.000 0.843 75 P CB 0.033 31.859 31.700 0.210 0.000 0.787 76 A N -0.906 122.120 122.820 0.342 0.000 1.929 76 A HA -0.103 4.215 4.320 -0.002 0.000 0.216 76 A C 2.286 179.971 177.584 0.168 0.000 1.176 76 A CA 1.391 53.587 52.037 0.265 0.000 0.628 76 A CB -1.522 17.693 19.000 0.358 0.000 0.816 76 A HN 0.029 nan 8.150 nan 0.000 0.444 77 V N -0.141 119.882 119.914 0.183 0.000 2.427 77 V HA -0.200 3.918 4.120 -0.002 0.000 0.248 77 V C 2.590 178.732 176.094 0.080 0.000 1.051 77 V CA 2.109 64.480 62.300 0.119 0.000 1.048 77 V CB -0.740 31.145 31.823 0.102 0.000 0.666 77 V HN 0.616 nan 8.190 nan 0.000 0.456 78 R N -0.372 120.186 120.500 0.097 0.000 2.092 78 R HA -0.148 4.191 4.340 -0.002 0.000 0.231 78 R C 2.242 178.588 176.300 0.076 0.000 1.119 78 R CA 1.440 57.588 56.100 0.081 0.000 0.970 78 R CB -0.267 30.088 30.300 0.092 0.000 0.864 78 R HN 0.445 nan 8.270 nan 0.000 0.440 79 L N 0.411 121.688 121.223 0.089 0.000 2.056 79 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 79 L C 2.086 178.934 176.870 -0.037 0.000 1.078 79 L CA 2.117 56.960 54.840 0.006 0.000 0.749 79 L CB -0.589 41.382 42.059 -0.148 0.000 0.901 79 L HN 0.165 nan 8.230 nan 0.000 0.433 80 A N -1.860 120.945 122.820 -0.025 0.000 2.014 80 A HA -0.102 4.216 4.320 -0.002 0.000 0.218 80 A C 2.142 179.718 177.584 -0.014 0.000 1.163 80 A CA 1.735 53.753 52.037 -0.032 0.000 0.652 80 A CB -0.943 18.044 19.000 -0.021 0.000 0.808 80 A HN 0.497 nan 8.150 nan 0.000 0.449 81 T N -0.402 114.154 114.554 0.004 0.000 3.055 81 T HA 0.220 4.569 4.350 -0.002 0.000 0.265 81 T C 1.836 176.536 174.700 -0.000 0.000 1.111 81 T CA 1.119 63.223 62.100 0.005 0.000 1.118 81 T CB 0.005 68.881 68.868 0.014 0.000 0.909 81 T HN 0.547 nan 8.240 nan 0.000 0.501 82 A N 0.853 123.672 122.820 -0.003 0.000 1.963 82 A HA 0.315 4.634 4.320 -0.002 0.000 0.207 82 A C 1.132 178.706 177.584 -0.015 0.000 1.243 82 A CA 0.099 52.133 52.037 -0.004 0.000 0.728 82 A CB 0.470 19.475 19.000 0.008 0.000 0.895 82 A HN 0.164 nan 8.150 nan 0.000 0.467 83 R N 0.006 120.489 120.500 -0.029 0.000 2.854 83 R HA 0.386 4.725 4.340 -0.002 0.000 0.271 83 R C -1.817 174.456 176.300 -0.045 0.000 0.994 83 R CA -0.673 55.404 56.100 -0.039 0.000 0.945 83 R CB 0.846 31.114 30.300 -0.054 0.000 1.194 83 R HN 0.103 nan 8.270 nan 0.000 0.476 84 D N 2.009 122.384 120.400 -0.042 0.000 2.563 84 D HA 0.243 4.881 4.640 -0.002 0.000 0.222 84 D C -0.470 175.799 176.300 -0.052 0.000 1.145 84 D CA -0.195 53.780 54.000 -0.041 0.000 1.001 84 D CB 0.141 40.923 40.800 -0.031 0.000 1.049 84 D HN 0.342 nan 8.370 nan 0.000 0.515 85 V N -0.098 119.775 119.914 -0.068 0.000 3.141 85 V HA 0.662 4.780 4.120 -0.002 0.000 0.312 85 V C -0.209 175.832 176.094 -0.089 0.000 1.157 85 V CA -1.276 60.975 62.300 -0.082 0.000 1.041 85 V CB 2.008 33.764 31.823 -0.112 0.000 1.071 85 V HN 0.047 nan 8.190 nan 0.000 0.441 86 R N 0.853 121.301 120.500 -0.088 0.000 2.229 86 R HA 0.705 5.044 4.340 -0.002 0.000 0.328 86 R C -1.202 175.014 176.300 -0.140 0.000 1.009 86 R CA -0.497 55.546 56.100 -0.094 0.000 0.864 86 R CB 1.728 31.991 30.300 -0.062 0.000 1.085 86 R HN 0.661 nan 8.270 nan 0.000 0.453 87 V N 2.300 122.099 119.914 -0.193 0.000 2.472 87 V HA 0.343 4.462 4.120 -0.002 0.000 0.290 87 V C 0.516 176.415 176.094 -0.326 0.000 1.037 87 V CA -0.701 61.429 62.300 -0.285 0.000 0.908 87 V CB 1.595 33.239 31.823 -0.299 0.000 0.985 87 V HN 0.860 nan 8.190 nan 0.000 0.454 88 T N 1.577 115.921 114.554 -0.349 0.000 2.824 88 T HA 0.771 5.120 4.350 -0.002 0.000 0.282 88 T C -0.069 174.424 174.700 -0.345 0.000 0.993 88 T CA -0.263 61.626 62.100 -0.352 0.000 0.967 88 T CB 1.476 70.246 68.868 -0.165 0.000 0.960 88 T HN 0.993 nan 8.240 nan 0.000 0.441 89 G N 2.915 111.507 108.800 -0.346 0.000 2.432 89 G HA2 0.695 4.654 3.960 -0.002 0.000 0.331 89 G HA3 0.695 4.654 3.960 -0.002 0.000 0.331 89 G C -1.323 173.706 174.900 0.215 0.000 1.170 89 G CA -0.755 44.364 45.100 0.033 0.000 0.943 89 G HN 0.702 nan 8.290 nan 0.000 0.483 90 I N 0.374 121.070 120.570 0.211 0.000 2.619 90 I HA 0.678 4.846 4.170 -0.002 0.000 0.292 90 I C -0.247 175.932 176.117 0.104 0.000 1.100 90 I CA -0.746 60.649 61.300 0.158 0.000 1.043 90 I CB 1.611 39.696 38.000 0.143 0.000 1.239 90 I HN 0.557 nan 8.210 nan 0.000 0.420 91 S N 5.024 120.747 115.700 0.037 0.000 2.588 91 S HA 0.597 5.066 4.470 -0.002 0.000 0.269 91 S C -0.015 174.487 174.600 -0.163 0.000 1.157 91 S CA -0.595 57.594 58.200 -0.020 0.000 0.824 91 S CB 1.333 64.561 63.200 0.048 0.000 1.126 91 S HN 0.494 nan 8.310 nan 0.000 0.464 92 I N 0.657 121.138 120.570 -0.148 0.000 3.891 92 I HA 0.512 4.681 4.170 -0.002 0.000 0.331 92 I C 0.280 176.497 176.117 0.166 0.000 1.406 92 I CA -0.260 60.929 61.300 -0.185 0.000 1.139 92 I CB 0.698 38.606 38.000 -0.153 0.000 1.056 92 I HN 0.284 nan 8.210 nan 0.000 0.399 93 S N 1.220 117.021 115.700 0.168 0.000 2.640 93 S HA 0.432 4.900 4.470 -0.002 0.000 0.320 93 S C 1.114 175.823 174.600 0.181 0.000 1.097 93 S CA -0.722 57.576 58.200 0.162 0.000 1.092 93 S CB 0.920 64.161 63.200 0.067 0.000 0.988 93 S HN 0.240 nan 8.310 nan 0.000 0.470 94 R N 4.340 124.932 120.500 0.153 0.000 2.080 94 R HA -0.034 4.305 4.340 -0.002 0.000 0.236 94 R C -0.874 175.455 176.300 0.048 0.000 1.137 94 R CA 1.580 57.724 56.100 0.074 0.000 0.943 94 R CB -2.020 28.244 30.300 -0.061 0.000 0.846 94 R HN 0.560 nan 8.270 nan 0.000 0.431 95 P HA -0.196 nan 4.420 nan 0.000 0.217 95 P C 1.290 178.597 177.300 0.012 0.000 1.158 95 P CA 1.567 64.678 63.100 0.018 0.000 0.887 95 P CB -0.228 31.484 31.700 0.019 0.000 0.792 96 Q N -0.656 119.156 119.800 0.020 0.000 2.096 96 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 96 Q C 2.277 178.253 176.000 -0.040 0.000 0.982 96 Q CA 1.428 57.227 55.803 -0.007 0.000 0.850 96 Q CB -0.676 28.070 28.738 0.012 0.000 0.901 96 Q HN 0.129 nan 8.270 nan 0.000 0.422 97 V N 1.880 121.808 119.914 0.023 0.000 2.295 97 V HA -0.284 3.834 4.120 -0.002 0.000 0.246 97 V C 1.765 177.863 176.094 0.008 0.000 1.049 97 V CA 1.926 64.254 62.300 0.047 0.000 1.024 97 V CB -0.681 31.235 31.823 0.156 0.000 0.648 97 V HN 0.394 nan 8.190 nan 0.000 0.447 98 N N 0.163 118.873 118.700 0.017 0.000 2.104 98 N HA -0.195 4.543 4.740 -0.002 0.000 0.190 98 N C 1.920 177.414 175.510 -0.027 0.000 1.024 98 N CA 1.486 54.540 53.050 0.008 0.000 0.853 98 N CB -0.423 38.071 38.487 0.012 0.000 1.008 98 N HN 0.598 nan 8.380 nan 0.000 0.424 99 Q N 0.427 120.196 119.800 -0.053 0.000 2.050 99 Q HA 0.003 4.341 4.340 -0.002 0.000 0.202 99 Q C 2.159 178.071 176.000 -0.147 0.000 0.980 99 Q CA 1.564 57.321 55.803 -0.076 0.000 0.840 99 Q CB -0.211 28.485 28.738 -0.070 0.000 0.898 99 Q HN 0.420 nan 8.270 nan 0.000 0.424 100 A N 1.562 124.214 122.820 -0.279 0.000 1.908 100 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 100 A C 1.814 179.147 177.584 -0.419 0.000 1.181 100 A CA 1.668 53.338 52.037 -0.611 0.000 0.627 100 A CB -0.567 17.672 19.000 -1.268 0.000 0.818 100 A HN 0.312 nan 8.150 nan 0.000 0.445 101 N N 0.187 118.806 118.700 -0.136 0.000 2.188 101 N HA -0.090 4.649 4.740 -0.002 0.000 0.184 101 N C 1.912 177.463 175.510 0.068 0.000 1.018 101 N CA 1.445 54.565 53.050 0.117 0.000 0.858 101 N CB -0.475 38.108 38.487 0.159 0.000 0.989 101 N HN 0.480 nan 8.380 nan 0.000 0.426 102 A N 1.450 124.277 122.820 0.011 0.000 1.898 102 A HA -0.140 4.178 4.320 -0.002 0.000 0.216 102 A C 2.250 179.841 177.584 0.011 0.000 1.181 102 A CA 1.346 53.391 52.037 0.013 0.000 0.620 102 A CB -0.499 18.500 19.000 -0.001 0.000 0.819 102 A HN 0.300 nan 8.150 nan 0.000 0.442 103 R N -0.235 120.255 120.500 -0.016 0.000 2.096 103 R HA -0.076 4.262 4.340 -0.002 0.000 0.235 103 R C 2.182 178.505 176.300 0.038 0.000 1.127 103 R CA 1.531 57.626 56.100 -0.009 0.000 0.968 103 R CB -0.424 29.846 30.300 -0.050 0.000 0.861 103 R HN 0.400 nan 8.270 nan 0.000 0.440 104 A N -0.093 122.779 122.820 0.088 0.000 1.855 104 A HA -0.126 4.193 4.320 -0.002 0.000 0.215 104 A C 2.279 179.918 177.584 0.093 0.000 1.191 104 A CA 1.937 54.064 52.037 0.150 0.000 0.613 104 A CB -1.126 18.050 19.000 0.293 0.000 0.829 104 A HN 0.438 nan 8.150 nan 0.000 0.442 105 T N -0.369 114.233 114.554 0.079 0.000 2.881 105 T HA 0.038 4.387 4.350 -0.002 0.000 0.270 105 T C 1.945 176.668 174.700 0.039 0.000 1.068 105 T CA 1.457 63.590 62.100 0.055 0.000 1.131 105 T CB -0.334 68.564 68.868 0.051 0.000 0.871 105 T HN 0.540 nan 8.240 nan 0.000 0.479 106 A N 0.470 123.310 122.820 0.034 0.000 2.014 106 A HA 0.399 4.717 4.320 -0.002 0.000 0.218 106 A C 2.213 179.811 177.584 0.023 0.000 1.163 106 A CA 1.355 53.406 52.037 0.023 0.000 0.652 106 A CB -0.445 18.564 19.000 0.016 0.000 0.808 106 A HN 0.485 nan 8.150 nan 0.000 0.449 107 A N -1.644 121.194 122.820 0.030 0.000 2.307 107 A HA 0.447 4.766 4.320 -0.002 0.000 0.218 107 A C 1.635 179.235 177.584 0.026 0.000 1.228 107 A CA 0.970 53.023 52.037 0.027 0.000 0.857 107 A CB -0.936 18.083 19.000 0.032 0.000 0.897 107 A HN 1.756 nan 8.150 nan 0.000 0.495 108 G N -0.698 108.119 108.800 0.028 0.000 2.155 108 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.257 108 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.257 108 G C 0.481 175.395 174.900 0.024 0.000 0.983 108 G CA 0.575 45.689 45.100 0.023 0.000 0.676 108 G HN 0.587 nan 8.290 nan 0.000 0.528 109 L N -0.020 121.222 121.223 0.033 0.000 2.783 109 L HA 0.469 4.807 4.340 -0.002 0.000 0.236 109 L C 2.437 179.325 176.870 0.030 0.000 1.225 109 L CA 0.373 55.230 54.840 0.028 0.000 1.026 109 L CB -0.019 42.060 42.059 0.033 0.000 1.314 109 L HN 0.300 nan 8.230 nan 0.000 0.489 110 A N 0.230 123.070 122.820 0.034 0.000 2.014 110 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 110 A C 1.945 179.539 177.584 0.017 0.000 1.163 110 A CA 1.259 53.318 52.037 0.037 0.000 0.652 110 A CB -0.455 18.570 19.000 0.042 0.000 0.808 110 A HN 0.568 nan 8.150 nan 0.000 0.449 111 N N -0.341 118.363 118.700 0.008 0.000 2.149 111 N HA -0.221 4.517 4.740 -0.002 0.000 0.188 111 N C 1.774 177.275 175.510 -0.015 0.000 1.019 111 N CA 1.641 54.689 53.050 -0.002 0.000 0.857 111 N CB -0.127 38.358 38.487 -0.004 0.000 0.997 111 N HN 0.717 nan 8.380 nan 0.000 0.426 112 R N -0.284 120.202 120.500 -0.023 0.000 2.383 112 R HA 0.244 4.582 4.340 -0.002 0.000 0.205 112 R C -0.092 176.160 176.300 -0.081 0.000 0.875 112 R CA -0.043 56.029 56.100 -0.046 0.000 1.039 112 R CB 0.284 30.556 30.300 -0.046 0.000 1.267 112 R HN -0.130 nan 8.270 nan 0.000 0.635 113 V N 1.925 121.795 119.914 -0.073 0.000 2.407 113 V HA 0.465 4.584 4.120 -0.002 0.000 0.278 113 V C -0.218 175.771 176.094 -0.175 0.000 1.037 113 V CA -0.364 61.847 62.300 -0.148 0.000 0.900 113 V CB 1.301 33.093 31.823 -0.050 0.000 0.983 113 V HN 0.352 nan 8.190 nan 0.000 0.459 114 T N 4.602 118.898 114.554 -0.430 0.000 2.932 114 T HA 0.759 5.108 4.350 -0.002 0.000 0.318 114 T C -1.635 172.725 174.700 -0.567 0.000 1.265 114 T CA -0.290 61.638 62.100 -0.286 0.000 1.036 114 T CB 1.243 70.054 68.868 -0.095 0.000 1.209 114 T HN 0.272 nan 8.240 nan 0.000 0.484 115 F N 2.044 122.032 119.950 0.063 0.000 2.576 115 F HA 0.768 5.294 4.527 -0.002 0.000 0.313 115 F C 0.461 176.322 175.800 0.102 0.000 1.078 115 F CA -0.515 57.532 58.000 0.079 0.000 0.921 115 F CB 2.686 41.727 39.000 0.068 0.000 1.232 115 F HN 0.792 nan 8.300 nan 0.000 0.459 116 S N 0.395 116.269 115.700 0.290 0.000 2.671 116 S HA 0.538 5.007 4.470 -0.002 0.000 0.277 116 S C -1.883 172.860 174.600 0.238 0.000 1.165 116 S CA -0.896 57.448 58.200 0.241 0.000 0.822 116 S CB 1.790 65.109 63.200 0.200 0.000 1.150 116 S HN 0.598 nan 8.310 nan 0.000 0.479 117 Y N 1.126 121.480 120.300 0.089 0.000 2.434 117 Y HA 0.670 5.218 4.550 -0.003 0.000 0.341 117 Y C -0.340 175.579 175.900 0.031 0.000 0.965 117 Y CA -0.017 58.119 58.100 0.060 0.000 1.205 117 Y CB 0.032 38.516 38.460 0.040 0.000 1.121 117 Y HN 1.127 nan 8.280 nan 0.000 0.507 118 A N 4.768 127.341 122.820 -0.411 0.000 2.604 118 A HA 0.409 4.727 4.320 -0.002 0.000 0.295 118 A C -1.965 175.423 177.584 -0.326 0.000 1.067 118 A CA -0.896 50.930 52.037 -0.351 0.000 0.683 118 A CB 1.293 20.184 19.000 -0.182 0.000 1.281 118 A HN 0.585 nan 8.150 nan 0.000 0.407 119 D N 1.176 121.427 120.400 -0.249 0.000 2.232 119 D HA 0.616 5.255 4.640 -0.002 0.000 0.242 119 D C 0.617 176.866 176.300 -0.084 0.000 1.093 119 D CA 0.522 54.425 54.000 -0.163 0.000 0.845 119 D CB 1.694 42.416 40.800 -0.131 0.000 1.124 119 D HN 0.826 nan 8.370 nan 0.000 0.467 123 L N 2.931 124.134 121.223 -0.033 0.000 2.380 123 L HA 0.406 4.745 4.340 -0.002 0.000 0.273 123 L C -1.081 175.682 176.870 -0.180 0.000 1.138 123 L CA -1.173 53.619 54.840 -0.081 0.000 0.832 123 L CB 0.808 42.928 42.059 0.103 0.000 1.124 123 L HN 0.178 nan 8.230 nan 0.000 0.454 124 P HA 0.147 nan 4.420 nan 0.000 0.249 124 P C -0.616 176.437 177.300 -0.412 0.000 1.544 124 P CA 0.021 62.883 63.100 -0.396 0.000 0.932 124 P CB -0.086 31.371 31.700 -0.405 0.000 1.524 125 F N -0.029 119.951 119.950 0.050 0.000 2.432 125 F HA 0.425 4.949 4.527 -0.004 0.000 0.329 125 F C 1.311 177.105 175.800 -0.009 0.000 1.076 125 F CA -1.624 56.395 58.000 0.031 0.000 1.018 125 F CB 0.423 39.481 39.000 0.097 0.000 1.201 125 F HN -0.234 nan 8.300 nan 0.000 0.489 126 E N 1.252 121.549 120.200 0.162 0.000 2.467 126 E HA -0.048 4.301 4.350 -0.002 0.000 0.264 126 E C -0.725 175.895 176.600 0.033 0.000 1.020 126 E CA 0.123 56.551 56.400 0.048 0.000 0.945 126 E CB 0.218 29.908 29.700 -0.016 0.000 0.942 126 E HN 0.362 nan 8.360 nan 0.000 0.449 127 D N 2.817 123.228 120.400 0.018 0.000 2.414 127 D HA 0.174 4.813 4.640 -0.002 0.000 0.242 127 D C -0.024 176.262 176.300 -0.023 0.000 1.129 127 D CA 1.062 55.071 54.000 0.014 0.000 0.885 127 D CB 0.705 41.512 40.800 0.012 0.000 1.198 127 D HN 0.706 nan 8.370 nan 0.000 0.437 128 A N 2.356 125.165 122.820 -0.017 0.000 2.519 128 A HA -0.206 4.113 4.320 -0.002 0.000 0.297 128 A C 1.342 178.852 177.584 -0.123 0.000 1.472 128 A CA 0.857 52.868 52.037 -0.042 0.000 0.739 128 A CB -1.818 17.163 19.000 -0.031 0.000 1.096 128 A HN 0.469 nan 8.150 nan 0.000 0.414 129 S N -1.427 114.133 115.700 -0.234 0.000 2.427 129 S HA 0.358 4.827 4.470 -0.002 0.000 0.224 129 S C 0.501 174.738 174.600 -0.604 0.000 1.047 129 S CA 0.737 58.624 58.200 -0.522 0.000 0.953 129 S CB 0.057 62.720 63.200 -0.895 0.000 0.824 129 S HN 0.636 nan 8.310 nan 0.000 0.502 130 F N 1.989 121.872 119.950 -0.111 0.000 2.425 130 F HA 0.360 4.887 4.527 0.000 0.000 0.331 130 F C 0.772 176.518 175.800 -0.090 0.000 1.085 130 F CA -1.049 56.874 58.000 -0.128 0.000 1.028 130 F CB 0.897 39.797 39.000 -0.166 0.000 1.177 130 F HN -0.066 nan 8.300 nan 0.000 0.487 131 D N 0.873 121.333 120.400 0.099 0.000 2.234 131 D HA 0.223 4.862 4.640 -0.002 0.000 0.205 131 D C 0.159 176.476 176.300 0.030 0.000 0.962 131 D CA 0.775 54.795 54.000 0.034 0.000 0.855 131 D CB 0.288 41.088 40.800 0.001 0.000 0.951 131 D HN 0.477 nan 8.370 nan 0.000 0.500 132 A N -0.333 122.503 122.820 0.027 0.000 2.606 132 A HA 0.673 4.991 4.320 -0.002 0.000 0.293 132 A C -1.721 175.807 177.584 -0.093 0.000 1.082 132 A CA -0.651 51.370 52.037 -0.027 0.000 0.685 132 A CB 1.813 20.773 19.000 -0.067 0.000 1.284 132 A HN -0.020 nan 8.150 nan 0.000 0.408 133 V N 1.585 121.460 119.914 -0.064 0.000 2.888 133 V HA 0.890 5.009 4.120 -0.002 0.000 0.309 133 V C -2.043 174.099 176.094 0.080 0.000 1.114 133 V CA -0.256 61.992 62.300 -0.086 0.000 0.940 133 V CB 2.012 33.808 31.823 -0.045 0.000 1.021 133 V HN 1.626 nan 8.190 nan 0.000 0.426 134 W N 5.329 126.574 121.300 -0.091 0.000 3.031 134 W HA 0.921 5.580 4.660 -0.001 0.000 0.337 134 W C -1.297 175.202 176.519 -0.033 0.000 1.187 134 W CA -2.066 55.251 57.345 -0.047 0.000 1.166 134 W CB 1.253 30.694 29.460 -0.032 0.000 1.437 134 W HN 0.958 nan 8.180 nan 0.000 0.551 135 A N 4.094 126.997 122.820 0.139 0.000 2.545 135 A HA 0.569 4.887 4.320 -0.002 0.000 0.300 135 A C -2.075 175.411 177.584 -0.164 0.000 1.252 135 A CA -0.577 51.462 52.037 0.003 0.000 0.753 135 A CB 0.472 19.488 19.000 0.027 0.000 1.144 135 A HN 0.839 nan 8.150 nan 0.000 0.457 136 L N 1.921 122.977 121.223 -0.277 0.000 2.270 136 L HA 0.468 4.807 4.340 -0.002 0.000 0.286 136 L C 0.526 177.365 176.870 -0.053 0.000 1.059 136 L CA 0.605 55.289 54.840 -0.260 0.000 0.839 136 L CB -0.602 41.169 42.059 -0.481 0.000 1.221 136 L HN 0.867 nan 8.230 nan 0.000 0.431 137 E N 2.169 122.353 120.200 -0.027 0.000 2.389 137 E HA -0.261 4.088 4.350 -0.002 0.000 0.243 137 E C 0.592 177.121 176.600 -0.118 0.000 1.154 137 E CA 0.751 57.172 56.400 0.036 0.000 0.723 137 E CB -1.153 28.744 29.700 0.329 0.000 1.261 137 E HN 0.908 nan 8.360 nan 0.000 0.390 138 S N -1.709 113.877 115.700 -0.190 0.000 2.619 138 S HA 0.179 4.647 4.470 -0.002 0.000 0.238 138 S C 1.489 175.961 174.600 -0.213 0.000 1.068 138 S CA -0.260 57.863 58.200 -0.128 0.000 0.926 138 S CB 0.203 63.405 63.200 0.004 0.000 0.864 138 S HN 0.245 nan 8.310 nan 0.000 0.493 139 L N 2.809 123.906 121.223 -0.209 0.000 2.201 139 L HA -0.023 4.316 4.340 -0.002 0.000 0.212 139 L C 2.774 179.560 176.870 -0.140 0.000 1.105 139 L CA 1.494 56.265 54.840 -0.115 0.000 0.775 139 L CB -0.881 41.165 42.059 -0.021 0.000 0.913 139 L HN 0.621 nan 8.230 nan 0.000 0.440 140 H N -2.120 116.862 119.070 -0.147 0.000 2.545 140 H HA -0.005 4.550 4.556 -0.002 0.000 0.282 140 H C 0.496 175.704 175.328 -0.201 0.000 1.020 140 H CA 0.007 55.931 56.048 -0.207 0.000 1.243 140 H CB -0.307 29.227 29.762 -0.380 0.000 1.377 140 H HN 0.388 nan 8.280 nan 0.000 0.581 144 D N 0.454 120.842 120.400 -0.020 0.000 2.312 144 D HA 0.236 4.875 4.640 -0.002 0.000 0.229 144 D C 1.028 177.295 176.300 -0.055 0.000 1.337 144 D CA -0.403 53.575 54.000 -0.037 0.000 0.964 144 D CB 1.203 41.988 40.800 -0.026 0.000 1.456 144 D HN -0.185 nan 8.370 nan 0.000 0.547 145 R N 1.790 122.234 120.500 -0.094 0.000 2.113 145 R HA -0.106 4.232 4.340 -0.002 0.000 0.244 145 R C 2.061 178.302 176.300 -0.097 0.000 1.142 145 R CA 1.890 57.912 56.100 -0.130 0.000 0.953 145 R CB -0.239 29.907 30.300 -0.258 0.000 0.860 145 R HN 0.523 nan 8.270 nan 0.000 0.438 146 G N 0.927 109.676 108.800 -0.086 0.000 2.529 146 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.219 146 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.219 146 G C 1.392 176.272 174.900 -0.034 0.000 1.177 146 G CA 1.221 46.286 45.100 -0.057 0.000 0.773 146 G HN 0.206 nan 8.290 nan 0.000 0.573 147 R N 1.160 121.643 120.500 -0.028 0.000 2.122 147 R HA -0.109 4.230 4.340 -0.002 0.000 0.236 147 R C 2.925 179.220 176.300 -0.009 0.000 1.129 147 R CA 2.318 58.408 56.100 -0.015 0.000 0.925 147 R CB -1.250 29.041 30.300 -0.014 0.000 0.850 147 R HN 0.324 nan 8.270 nan 0.000 0.431 148 A N 0.314 123.125 122.820 -0.014 0.000 1.859 148 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 148 A C 2.432 180.020 177.584 0.007 0.000 1.198 148 A CA 1.990 54.025 52.037 -0.003 0.000 0.629 148 A CB -0.973 18.020 19.000 -0.012 0.000 0.830 148 A HN 0.387 nan 8.150 nan 0.000 0.446 149 L N -1.144 120.076 121.223 -0.005 0.000 2.081 149 L HA -0.252 4.086 4.340 -0.002 0.000 0.212 149 L C 2.908 179.787 176.870 0.015 0.000 1.080 149 L CA 1.642 56.485 54.840 0.006 0.000 0.754 149 L CB -0.458 41.595 42.059 -0.010 0.000 0.893 149 L HN 0.391 nan 8.230 nan 0.000 0.433 150 R N -0.623 119.882 120.500 0.009 0.000 2.075 150 R HA -0.066 4.273 4.340 -0.002 0.000 0.232 150 R C 1.049 177.368 176.300 0.031 0.000 1.126 150 R CA 0.516 56.626 56.100 0.016 0.000 0.963 150 R CB -0.120 30.184 30.300 0.008 0.000 0.858 150 R HN 0.306 nan 8.270 nan 0.000 0.435 154 R N 0.572 121.108 120.500 0.060 0.000 2.293 154 R HA 0.032 4.370 4.340 -0.002 0.000 0.219 154 R C 0.802 177.146 176.300 0.073 0.000 1.091 154 R CA 1.820 57.954 56.100 0.058 0.000 1.004 154 R CB 0.003 30.337 30.300 0.056 0.000 0.865 154 R HN 0.398 nan 8.270 nan 0.000 0.469 155 V N -0.159 119.818 119.914 0.105 0.000 3.548 155 V HA 0.083 4.201 4.120 -0.002 0.000 0.279 155 V C 0.300 176.476 176.094 0.137 0.000 1.446 155 V CA -0.266 62.117 62.300 0.138 0.000 1.023 155 V CB 0.459 32.436 31.823 0.257 0.000 0.820 155 V HN 0.018 nan 8.190 nan 0.000 0.438 156 L N 2.494 123.789 121.223 0.120 0.000 2.426 156 L HA 0.338 4.677 4.340 -0.002 0.000 0.271 156 L C 0.784 177.681 176.870 0.045 0.000 1.169 156 L CA 0.302 55.198 54.840 0.094 0.000 0.836 156 L CB 0.507 42.611 42.059 0.075 0.000 1.112 156 L HN 0.310 nan 8.230 nan 0.000 0.465 157 R N 6.253 126.768 120.500 0.026 0.000 2.500 157 R HA 0.454 4.793 4.340 -0.002 0.000 0.275 157 R C -2.740 173.566 176.300 0.010 0.000 1.051 157 R CA -1.671 54.431 56.100 0.005 0.000 1.088 157 R CB 0.373 30.664 30.300 -0.015 0.000 1.063 157 R HN 0.396 nan 8.270 nan 0.000 0.511 158 P HA 0.003 nan 4.420 nan 0.000 0.265 158 P C 0.545 177.848 177.300 0.005 0.000 1.187 158 P CA 1.228 64.332 63.100 0.006 0.000 0.766 158 P CB 0.398 32.100 31.700 0.003 0.000 0.820 159 G N 1.458 110.262 108.800 0.007 0.000 2.268 159 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.240 159 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.240 159 G C 0.584 175.489 174.900 0.009 0.000 1.010 159 G CA -0.017 45.086 45.100 0.006 0.000 0.618 159 G HN 0.901 nan 8.290 nan 0.000 0.516 160 G N 0.291 109.099 108.800 0.014 0.000 2.594 160 G HA2 0.604 4.563 3.960 -0.002 0.000 0.243 160 G HA3 0.604 4.563 3.960 -0.002 0.000 0.243 160 G C 0.403 175.317 174.900 0.023 0.000 1.229 160 G CA 1.272 46.384 45.100 0.019 0.000 0.843 160 G HN 1.460 nan 8.290 nan 0.000 0.578 161 T N -2.571 111.997 114.554 0.023 0.000 2.942 161 T HA 0.705 5.054 4.350 -0.002 0.000 0.289 161 T C -0.636 174.088 174.700 0.041 0.000 1.044 161 T CA -0.804 61.313 62.100 0.029 0.000 1.023 161 T CB 2.009 70.894 68.868 0.027 0.000 1.123 161 T HN 0.524 nan 8.240 nan 0.000 0.512 162 V N 0.413 120.360 119.914 0.054 0.000 2.876 162 V HA 0.859 4.978 4.120 -0.002 0.000 0.312 162 V C -0.385 175.765 176.094 0.095 0.000 1.085 162 V CA -1.062 61.283 62.300 0.075 0.000 0.945 162 V CB 1.823 33.684 31.823 0.063 0.000 1.017 162 V HN 1.400 nan 8.190 nan 0.000 0.428 163 A N 4.627 127.531 122.820 0.141 0.000 2.359 163 A HA 0.921 5.240 4.320 -0.002 0.000 0.303 163 A C -1.140 176.490 177.584 0.076 0.000 1.066 163 A CA -0.384 51.730 52.037 0.127 0.000 0.730 163 A CB 0.934 20.059 19.000 0.208 0.000 1.211 163 A HN 0.721 nan 8.150 nan 0.000 0.439 164 I N 1.619 122.196 120.570 0.012 0.000 2.474 164 I HA 0.677 4.846 4.170 -0.002 0.000 0.294 164 I C 0.331 176.374 176.117 -0.123 0.000 1.005 164 I CA -0.433 60.841 61.300 -0.043 0.000 1.113 164 I CB 2.280 40.278 38.000 -0.004 0.000 1.289 164 I HN 0.727 nan 8.210 nan 0.000 0.436 165 A N 4.289 127.003 122.820 -0.176 0.000 2.359 165 A HA 0.805 5.123 4.320 -0.002 0.000 0.303 165 A C -1.318 176.036 177.584 -0.383 0.000 1.066 165 A CA -0.326 51.572 52.037 -0.233 0.000 0.730 165 A CB 1.291 20.257 19.000 -0.057 0.000 1.211 165 A HN 0.644 nan 8.150 nan 0.000 0.439 166 D N 0.446 120.358 120.400 -0.814 0.000 2.653 166 D HA 0.552 5.191 4.640 -0.002 0.000 0.258 166 D C -1.223 174.381 176.300 -1.158 0.000 1.252 166 D CA -0.252 53.253 54.000 -0.825 0.000 0.777 166 D CB 1.299 41.789 40.800 -0.517 0.000 1.339 166 D HN 0.351 nan 8.370 nan 0.000 0.422 167 F N 0.112 119.750 119.950 -0.520 0.000 2.379 167 F HA 0.725 5.251 4.527 -0.002 0.000 0.332 167 F C 0.275 175.933 175.800 -0.237 0.000 1.096 167 F CA -0.849 56.908 58.000 -0.404 0.000 1.105 167 F CB 0.599 39.462 39.000 -0.229 0.000 1.189 167 F HN 0.062 nan 8.300 nan 0.000 0.515 168 V N 0.972 120.895 119.914 0.015 0.000 3.102 168 V HA 0.686 4.805 4.120 -0.002 0.000 0.312 168 V C -1.454 174.672 176.094 0.053 0.000 1.135 168 V CA -1.172 61.132 62.300 0.006 0.000 1.022 168 V CB 1.807 33.565 31.823 -0.109 0.000 1.056 168 V HN 0.942 nan 8.190 nan 0.000 0.436 169 L N 1.996 123.257 121.223 0.064 0.000 2.301 169 L HA 0.532 4.870 4.340 -0.002 0.000 0.278 169 L C 0.639 177.527 176.870 0.030 0.000 1.022 169 L CA -0.014 54.853 54.840 0.047 0.000 0.854 169 L CB 0.789 42.886 42.059 0.063 0.000 1.226 169 L HN 0.762 nan 8.230 nan 0.000 0.429 170 L N 4.020 125.250 121.223 0.012 0.000 2.191 170 L HA 0.139 4.477 4.340 -0.002 0.000 0.212 170 L C 0.904 177.780 176.870 0.011 0.000 1.103 170 L CA 0.966 55.810 54.840 0.007 0.000 0.769 170 L CB -0.630 41.427 42.059 -0.003 0.000 0.908 170 L HN 0.722 nan 8.230 nan 0.000 0.438 171 A N -1.143 121.684 122.820 0.012 0.000 2.594 171 A HA 0.666 4.985 4.320 -0.002 0.000 0.295 171 A C -2.619 174.975 177.584 0.015 0.000 1.071 171 A CA -1.149 50.895 52.037 0.012 0.000 0.685 171 A CB 0.802 19.806 19.000 0.006 0.000 1.285 171 A HN -0.200 nan 8.150 nan 0.000 0.405 172 P HA 0.372 nan 4.420 nan 0.000 0.268 172 P C -0.139 177.169 177.300 0.014 0.000 1.208 172 P CA 0.194 63.305 63.100 0.018 0.000 0.777 172 P CB 0.713 32.423 31.700 0.016 0.000 0.875 173 V N -1.417 118.508 119.914 0.017 0.000 3.126 173 V HA 0.724 4.843 4.120 -0.002 0.000 0.314 173 V C -0.368 175.735 176.094 0.015 0.000 1.138 173 V CA -0.838 61.470 62.300 0.014 0.000 1.034 173 V CB 2.194 34.026 31.823 0.015 0.000 1.075 173 V HN 0.558 nan 8.190 nan 0.000 0.442 174 E N -0.433 119.774 120.200 0.012 0.000 2.458 174 E HA 0.606 4.954 4.350 -0.002 0.000 0.278 174 E C 0.334 176.941 176.600 0.011 0.000 1.004 174 E CA -0.355 56.053 56.400 0.012 0.000 0.823 174 E CB 2.152 31.858 29.700 0.009 0.000 1.396 174 E HN 1.488 nan 8.360 nan 0.000 0.463 175 G N 0.873 109.680 108.800 0.012 0.000 2.651 175 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.315 175 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.315 175 G C 0.920 175.828 174.900 0.012 0.000 1.258 175 G CA 0.985 46.091 45.100 0.010 0.000 1.002 175 G HN 0.747 nan 8.290 nan 0.000 0.551 176 A N -0.579 122.247 122.820 0.009 0.000 2.066 176 A HA 0.178 4.496 4.320 -0.002 0.000 0.218 176 A C 2.255 179.845 177.584 0.011 0.000 1.157 176 A CA 2.205 54.248 52.037 0.010 0.000 0.670 176 A CB -0.297 18.706 19.000 0.005 0.000 0.804 176 A HN 0.619 nan 8.150 nan 0.000 0.453 177 K N -0.223 120.181 120.400 0.008 0.000 2.057 177 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 177 K C 2.132 178.743 176.600 0.017 0.000 1.050 177 K CA 1.530 57.821 56.287 0.006 0.000 0.935 177 K CB -0.111 32.390 32.500 0.001 0.000 0.715 177 K HN 0.454 nan 8.250 nan 0.000 0.439 178 K N 1.360 121.773 120.400 0.022 0.000 2.147 178 K HA -0.186 4.132 4.320 -0.002 0.000 0.205 178 K C 1.841 178.466 176.600 0.043 0.000 1.049 178 K CA 1.413 57.720 56.287 0.032 0.000 0.936 178 K CB 0.129 32.646 32.500 0.028 0.000 0.722 178 K HN 0.102 nan 8.250 nan 0.000 0.446 179 E N -0.545 119.678 120.200 0.037 0.000 2.106 179 E HA -0.130 4.218 4.350 -0.002 0.000 0.192 179 E C 1.652 178.290 176.600 0.063 0.000 0.984 179 E CA 0.919 57.346 56.400 0.045 0.000 0.806 179 E CB 0.023 29.743 29.700 0.033 0.000 0.750 179 E HN 0.441 nan 8.360 nan 0.000 0.458 180 A N 0.025 122.878 122.820 0.054 0.000 1.970 180 A HA -0.043 4.275 4.320 -0.002 0.000 0.216 180 A C 2.261 179.907 177.584 0.103 0.000 1.170 180 A CA 0.579 52.655 52.037 0.066 0.000 0.645 180 A CB -0.129 18.888 19.000 0.028 0.000 0.816 180 A HN 0.149 nan 8.150 nan 0.000 0.447 181 V N 0.512 120.477 119.914 0.085 0.000 2.323 181 V HA -0.205 3.914 4.120 -0.002 0.000 0.244 181 V C 2.175 178.380 176.094 0.186 0.000 1.041 181 V CA 2.145 64.514 62.300 0.115 0.000 1.025 181 V CB -0.716 31.150 31.823 0.071 0.000 0.656 181 V HN 0.482 nan 8.190 nan 0.000 0.451 182 D N 0.671 121.152 120.400 0.136 0.000 2.106 182 D HA -0.211 4.428 4.640 -0.002 0.000 0.191 182 D C 2.270 178.665 176.300 0.158 0.000 0.997 182 D CA 1.894 55.970 54.000 0.127 0.000 0.834 182 D CB -0.462 40.389 40.800 0.084 0.000 0.956 182 D HN 0.405 nan 8.370 nan 0.000 0.448 183 A N 0.794 123.720 122.820 0.177 0.000 1.915 183 A HA -0.267 4.052 4.320 -0.002 0.000 0.220 183 A C 2.190 180.009 177.584 0.391 0.000 1.198 183 A CA 1.807 53.990 52.037 0.243 0.000 0.647 183 A CB -1.255 17.886 19.000 0.235 0.000 0.825 183 A HN 0.296 nan 8.150 nan 0.000 0.456 184 F N 0.465 120.567 119.950 0.253 0.000 2.134 184 F HA -0.158 4.368 4.527 -0.002 0.000 0.299 184 F C 2.436 178.383 175.800 0.244 0.000 1.097 184 F CA 1.955 60.146 58.000 0.318 0.000 1.264 184 F CB -0.179 38.921 39.000 0.167 0.000 1.001 184 F HN 0.151 nan 8.300 nan 0.000 0.479 185 R N -0.004 120.620 120.500 0.208 0.000 2.090 185 R HA -0.046 4.293 4.340 -0.002 0.000 0.228 185 R C 2.489 178.763 176.300 -0.043 0.000 1.110 185 R CA 0.990 57.138 56.100 0.079 0.000 0.973 185 R CB -0.871 29.513 30.300 0.140 0.000 0.869 185 R HN 0.358 nan 8.270 nan 0.000 0.440 186 A N 1.040 123.828 122.820 -0.054 0.000 1.859 186 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 186 A C 2.394 179.741 177.584 -0.395 0.000 1.198 186 A CA 1.999 53.935 52.037 -0.168 0.000 0.629 186 A CB -1.349 17.567 19.000 -0.140 0.000 0.830 186 A HN 0.469 nan 8.150 nan 0.000 0.446 187 G N -1.623 106.737 108.800 -0.734 0.000 2.484 187 G HA2 0.212 4.171 3.960 -0.002 0.000 0.218 187 G HA3 0.212 4.171 3.960 -0.002 0.000 0.218 187 G C 1.196 175.650 174.900 -0.744 0.000 1.130 187 G CA 1.101 45.272 45.100 -1.549 0.000 0.784 187 G HN 0.837 nan 8.290 nan 0.000 0.543 188 G N -0.501 108.101 108.800 -0.330 0.000 3.088 188 G HA2 0.386 4.344 3.960 -0.002 0.000 0.217 188 G HA3 0.386 4.344 3.960 -0.002 0.000 0.217 188 G C 1.083 176.000 174.900 0.030 0.000 1.159 188 G CA 0.483 45.507 45.100 -0.126 0.000 0.760 188 G HN 1.177 nan 8.290 nan 0.000 0.550 189 G N -0.078 108.706 108.800 -0.026 0.000 2.338 189 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.296 189 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.296 189 G C 0.129 175.124 174.900 0.158 0.000 1.040 189 G CA 0.160 45.312 45.100 0.086 0.000 1.004 189 G HN 0.754 nan 8.290 nan 0.000 0.509 190 V N 1.887 121.849 119.914 0.080 0.000 2.276 190 V HA 0.191 4.310 4.120 -0.002 0.000 0.249 190 V C 1.917 178.073 176.094 0.104 0.000 1.160 190 V CA -0.090 62.270 62.300 0.100 0.000 1.042 190 V CB 0.421 32.317 31.823 0.122 0.000 1.224 190 V HN 0.474 nan 8.190 nan 0.000 0.496 191 L N 2.345 123.632 121.223 0.107 0.000 2.156 191 L HA 0.038 4.376 4.340 -0.002 0.000 0.208 191 L C 1.078 177.984 176.870 0.061 0.000 1.095 191 L CA 1.035 55.922 54.840 0.077 0.000 0.770 191 L CB -0.184 41.920 42.059 0.075 0.000 0.914 191 L HN 0.776 nan 8.230 nan 0.000 0.439 192 S N -0.017 115.721 115.700 0.064 0.000 2.775 192 S HA 0.529 4.998 4.470 -0.002 0.000 0.277 192 S C -0.997 173.643 174.600 0.067 0.000 1.156 192 S CA -0.748 57.477 58.200 0.042 0.000 1.081 192 S CB 1.609 64.805 63.200 -0.006 0.000 1.054 192 S HN 0.091 nan 8.310 nan 0.000 0.482 193 L N 3.527 124.806 121.223 0.092 0.000 2.307 193 L HA 0.978 5.317 4.340 -0.002 0.000 0.284 193 L C 0.030 176.969 176.870 0.116 0.000 1.023 193 L CA 0.309 55.231 54.840 0.137 0.000 0.810 193 L CB 1.349 43.511 42.059 0.172 0.000 1.231 193 L HN 0.975 nan 8.230 nan 0.000 0.423 194 G N 2.256 111.157 108.800 0.169 0.000 2.695 194 G HA2 0.575 4.534 3.960 -0.002 0.000 0.290 194 G HA3 0.575 4.534 3.960 -0.002 0.000 0.290 194 G C -0.791 174.219 174.900 0.182 0.000 1.410 194 G CA -0.404 44.779 45.100 0.139 0.000 0.844 194 G HN 0.908 nan 8.290 nan 0.000 0.478 195 G N -1.052 107.824 108.800 0.126 0.000 2.634 195 G HA2 0.415 4.374 3.960 -0.002 0.000 0.255 195 G HA3 0.415 4.374 3.960 -0.002 0.000 0.255 195 G C 0.892 175.880 174.900 0.147 0.000 1.205 195 G CA -0.452 44.709 45.100 0.101 0.000 0.884 195 G HN 0.448 nan 8.290 nan 0.000 0.549 196 I N 0.672 121.283 120.570 0.067 0.000 2.179 196 I HA -0.122 4.047 4.170 -0.002 0.000 0.242 196 I C 2.565 178.738 176.117 0.093 0.000 1.088 196 I CA 1.713 63.043 61.300 0.050 0.000 1.357 196 I CB -0.209 37.785 38.000 -0.012 0.000 1.051 196 I HN 0.646 nan 8.210 nan 0.000 0.409 197 D N 0.776 121.214 120.400 0.062 0.000 2.133 197 D HA -0.251 4.388 4.640 -0.002 0.000 0.195 197 D C 1.743 178.078 176.300 0.058 0.000 0.997 197 D CA 1.534 55.564 54.000 0.050 0.000 0.840 197 D CB -0.817 40.002 40.800 0.032 0.000 0.947 197 D HN 0.465 nan 8.370 nan 0.000 0.452 198 E N -0.428 119.812 120.200 0.068 0.000 2.051 198 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 198 E C 2.200 178.812 176.600 0.021 0.000 0.991 198 E CA 0.873 57.293 56.400 0.033 0.000 0.799 198 E CB -0.398 29.314 29.700 0.020 0.000 0.748 198 E HN 0.335 nan 8.360 nan 0.000 0.449 199 Y N 1.699 121.983 120.300 -0.027 0.000 2.165 199 Y HA -0.232 4.316 4.550 -0.002 0.000 0.286 199 Y C 2.255 178.139 175.900 -0.026 0.000 1.155 199 Y CA 1.651 59.730 58.100 -0.036 0.000 1.164 199 Y CB -0.086 38.341 38.460 -0.055 0.000 0.978 199 Y HN 0.092 nan 8.280 nan 0.000 0.513 200 E N -0.618 119.665 120.200 0.139 0.000 2.038 200 E HA -0.223 4.125 4.350 -0.002 0.000 0.195 200 E C 2.281 178.904 176.600 0.038 0.000 1.000 200 E CA 1.864 58.308 56.400 0.074 0.000 0.803 200 E CB -0.335 29.398 29.700 0.054 0.000 0.750 200 E HN 0.494 nan 8.360 nan 0.000 0.448 201 S N 0.908 116.622 115.700 0.023 0.000 2.453 201 S HA -0.124 4.344 4.470 -0.002 0.000 0.231 201 S C 1.334 175.927 174.600 -0.011 0.000 1.005 201 S CA 0.956 59.159 58.200 0.005 0.000 0.949 201 S CB -0.049 63.151 63.200 0.002 0.000 0.774 201 S HN 0.089 nan 8.310 nan 0.000 0.510 202 D N 2.072 122.453 120.400 -0.030 0.000 2.084 202 D HA -0.037 4.601 4.640 -0.002 0.000 0.194 202 D C 2.148 178.432 176.300 -0.028 0.000 0.990 202 D CA 1.085 55.050 54.000 -0.058 0.000 0.826 202 D CB -0.647 40.070 40.800 -0.138 0.000 0.971 202 D HN 0.308 nan 8.370 nan 0.000 0.453 203 V N 1.130 121.042 119.914 -0.002 0.000 2.287 203 V HA -0.245 3.873 4.120 -0.002 0.000 0.248 203 V C 2.430 178.533 176.094 0.014 0.000 1.053 203 V CA 1.665 63.976 62.300 0.018 0.000 1.027 203 V CB -0.416 31.432 31.823 0.041 0.000 0.646 203 V HN 0.164 nan 8.190 nan 0.000 0.447 204 R N -0.568 119.940 120.500 0.012 0.000 2.115 204 R HA -0.142 4.197 4.340 -0.002 0.000 0.230 204 R C 2.372 178.675 176.300 0.005 0.000 1.111 204 R CA 1.129 57.235 56.100 0.010 0.000 0.976 204 R CB -0.280 30.026 30.300 0.011 0.000 0.870 204 R HN 0.601 nan 8.270 nan 0.000 0.445 205 Q N -0.057 119.743 119.800 -0.001 0.000 2.224 205 Q HA -0.049 4.290 4.340 -0.002 0.000 0.203 205 Q C 1.645 177.645 176.000 0.000 0.000 0.970 205 Q CA 1.270 57.072 55.803 -0.003 0.000 0.865 205 Q CB 0.096 28.827 28.738 -0.011 0.000 0.922 205 Q HN 0.307 nan 8.270 nan 0.000 0.445 206 A N 0.582 123.404 122.820 0.003 0.000 2.252 206 A HA -0.048 4.271 4.320 -0.002 0.000 0.207 206 A C 0.020 177.611 177.584 0.012 0.000 1.194 206 A CA 0.258 52.300 52.037 0.008 0.000 0.809 206 A CB -0.131 18.876 19.000 0.011 0.000 0.814 206 A HN 0.438 nan 8.150 nan 0.000 0.482 207 E N -1.382 118.824 120.200 0.010 0.000 2.416 207 E HA -0.183 4.166 4.350 -0.002 0.000 0.249 207 E C -0.864 175.745 176.600 0.015 0.000 1.124 207 E CA 0.415 56.822 56.400 0.012 0.000 0.732 207 E CB -1.935 27.771 29.700 0.011 0.000 1.286 207 E HN 0.652 nan 8.360 nan 0.000 0.394 208 L N 0.252 121.485 121.223 0.017 0.000 2.331 208 L HA 0.508 4.847 4.340 -0.002 0.000 0.275 208 L C 0.515 177.396 176.870 0.019 0.000 1.022 208 L CA -1.131 53.721 54.840 0.021 0.000 0.812 208 L CB 1.565 43.639 42.059 0.026 0.000 1.257 208 L HN -0.165 nan 8.230 nan 0.000 0.435 209 V N 2.789 122.714 119.914 0.019 0.000 2.509 209 V HA 0.230 4.349 4.120 -0.002 0.000 0.284 209 V C 0.130 176.237 176.094 0.021 0.000 1.047 209 V CA -0.634 61.676 62.300 0.018 0.000 0.952 209 V CB 1.798 33.630 31.823 0.015 0.000 0.988 209 V HN 0.388 nan 8.190 nan 0.000 0.469 210 V N 4.838 124.764 119.914 0.021 0.000 2.385 210 V HA 0.208 4.327 4.120 -0.002 0.000 0.269 210 V C 1.264 177.370 176.094 0.020 0.000 1.043 210 V CA 0.471 62.785 62.300 0.023 0.000 0.906 210 V CB 1.183 33.021 31.823 0.024 0.000 0.995 210 V HN 1.128 nan 8.190 nan 0.000 0.467 211 T N 0.253 114.819 114.554 0.020 0.000 3.039 211 T HA 0.152 4.500 4.350 -0.002 0.000 0.250 211 T C 0.618 175.328 174.700 0.017 0.000 1.052 211 T CA 0.552 62.663 62.100 0.018 0.000 1.125 211 T CB 0.253 69.132 68.868 0.019 0.000 0.908 211 T HN 0.776 nan 8.240 nan 0.000 0.473 212 S N 0.712 116.423 115.700 0.017 0.000 2.537 212 S HA 0.587 5.055 4.470 -0.002 0.000 0.271 212 S C -0.913 173.693 174.600 0.011 0.000 1.148 212 S CA -0.562 57.646 58.200 0.015 0.000 0.868 212 S CB 1.735 64.945 63.200 0.016 0.000 1.115 212 S HN 0.742 nan 8.310 nan 0.000 0.461 213 T N -1.006 113.553 114.554 0.007 0.000 3.011 213 T HA 0.686 5.035 4.350 -0.002 0.000 0.303 213 T C -1.259 173.441 174.700 0.000 0.000 0.997 213 T CA -0.647 61.451 62.100 -0.004 0.000 1.007 213 T CB 1.055 69.920 68.868 -0.006 0.000 1.017 213 T HN 0.912 nan 8.240 nan 0.000 0.443 214 V N 3.456 123.370 119.914 0.000 0.000 2.525 214 V HA 0.437 4.556 4.120 -0.002 0.000 0.299 214 V C -0.533 175.574 176.094 0.020 0.000 1.034 214 V CA -0.836 61.476 62.300 0.021 0.000 0.863 214 V CB 1.731 33.582 31.823 0.046 0.000 0.999 214 V HN 1.036 nan 8.190 nan 0.000 0.423 215 D N 5.198 125.609 120.400 0.017 0.000 2.352 215 D HA 0.197 4.836 4.640 -0.002 0.000 0.245 215 D C 0.602 176.929 176.300 0.044 0.000 1.224 215 D CA -0.198 53.811 54.000 0.015 0.000 0.879 215 D CB 0.999 41.800 40.800 0.002 0.000 1.057 215 D HN 0.643 nan 8.370 nan 0.000 0.491 216 I N 0.887 121.505 120.570 0.080 0.000 3.805 216 I HA 0.192 4.360 4.170 -0.002 0.000 0.337 216 I C 1.103 177.234 176.117 0.024 0.000 1.539 216 I CA -0.659 60.686 61.300 0.075 0.000 1.176 216 I CB 0.341 38.441 38.000 0.165 0.000 1.248 216 I HN -0.027 nan 8.210 nan 0.000 0.437 217 S N 2.162 117.874 115.700 0.020 0.000 2.353 217 S HA -0.202 4.267 4.470 -0.002 0.000 0.222 217 S C 2.322 176.897 174.600 -0.042 0.000 1.035 217 S CA 1.954 60.152 58.200 -0.003 0.000 1.025 217 S CB -0.233 62.961 63.200 -0.010 0.000 0.902 217 S HN 0.761 nan 8.310 nan 0.000 0.440 218 A N 0.754 123.546 122.820 -0.047 0.000 1.986 218 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 218 A C 2.073 179.601 177.584 -0.094 0.000 1.171 218 A CA 1.720 53.719 52.037 -0.062 0.000 0.640 218 A CB -0.547 18.424 19.000 -0.048 0.000 0.811 218 A HN 0.471 nan 8.150 nan 0.000 0.451 219 Q N -1.073 118.634 119.800 -0.156 0.000 2.302 219 Q HA 0.322 4.661 4.340 -0.002 0.000 0.202 219 Q C 2.104 178.036 176.000 -0.113 0.000 0.936 219 Q CA 1.253 56.891 55.803 -0.275 0.000 0.886 219 Q CB -0.305 27.965 28.738 -0.779 0.000 0.986 219 Q HN 0.625 nan 8.270 nan 0.000 0.487 220 A N 0.172 122.938 122.820 -0.090 0.000 2.030 220 A HA -0.010 4.309 4.320 -0.002 0.000 0.215 220 A C 1.949 179.596 177.584 0.105 0.000 1.164 220 A CA 0.671 52.697 52.037 -0.019 0.000 0.697 220 A CB -0.216 18.582 19.000 -0.338 0.000 0.827 220 A HN 0.203 nan 8.150 nan 0.000 0.457 221 R N 0.346 120.844 120.500 -0.003 0.000 2.094 221 R HA -0.134 4.205 4.340 -0.002 0.000 0.239 221 R C -1.017 175.196 176.300 -0.146 0.000 1.137 221 R CA 2.177 58.257 56.100 -0.033 0.000 0.943 221 R CB -1.233 29.023 30.300 -0.075 0.000 0.850 221 R HN 0.329 nan 8.270 nan 0.000 0.433 222 P HA -0.111 nan 4.420 nan 0.000 0.219 222 P C 0.710 177.603 177.300 -0.677 0.000 1.144 222 P CA 1.452 64.199 63.100 -0.588 0.000 0.806 222 P CB 0.001 31.121 31.700 -0.967 0.000 0.771 223 S N -0.936 114.499 115.700 -0.442 0.000 2.400 223 S HA -0.135 4.334 4.470 -0.002 0.000 0.232 223 S C 1.754 176.139 174.600 -0.359 0.000 1.025 223 S CA 1.027 59.083 58.200 -0.239 0.000 0.993 223 S CB -0.939 62.195 63.200 -0.110 0.000 0.808 223 S HN 0.171 nan 8.310 nan 0.000 0.478 224 L N 0.589 121.590 121.223 -0.371 0.000 2.007 224 L HA -0.044 4.295 4.340 -0.002 0.000 0.205 224 L C 2.425 179.185 176.870 -0.183 0.000 1.073 224 L CA 0.954 55.574 54.840 -0.366 0.000 0.744 224 L CB -0.615 41.270 42.059 -0.291 0.000 0.898 224 L HN 0.158 nan 8.230 nan 0.000 0.435 225 V N -0.188 119.622 119.914 -0.172 0.000 2.407 225 V HA -0.285 3.833 4.120 -0.002 0.000 0.248 225 V C 2.516 178.542 176.094 -0.112 0.000 1.055 225 V CA 1.695 63.925 62.300 -0.117 0.000 1.049 225 V CB -0.374 31.365 31.823 -0.140 0.000 0.662 225 V HN 0.345 nan 8.190 nan 0.000 0.455 226 K N 0.468 120.746 120.400 -0.203 0.000 2.148 226 K HA -0.136 4.183 4.320 -0.002 0.000 0.204 226 K C 2.161 178.747 176.600 -0.024 0.000 1.050 226 K CA 1.781 57.964 56.287 -0.174 0.000 0.942 226 K CB -0.398 31.869 32.500 -0.388 0.000 0.724 226 K HN 0.686 nan 8.250 nan 0.000 0.446 227 T N -2.997 111.561 114.554 0.007 0.000 3.035 227 T HA 0.178 4.527 4.350 -0.002 0.000 0.259 227 T C 1.943 176.834 174.700 0.318 0.000 1.078 227 T CA 0.535 62.727 62.100 0.154 0.000 1.132 227 T CB -0.129 68.820 68.868 0.134 0.000 0.900 227 T HN 0.087 nan 8.240 nan 0.000 0.480 228 A N 2.151 125.116 122.820 0.241 0.000 1.908 228 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 228 A C 2.293 179.962 177.584 0.141 0.000 1.181 228 A CA 1.854 54.008 52.037 0.193 0.000 0.627 228 A CB -0.800 18.256 19.000 0.094 0.000 0.818 228 A HN 0.687 nan 8.150 nan 0.000 0.445 229 E N -0.381 119.869 120.200 0.083 0.000 2.051 229 E HA -0.128 4.220 4.350 -0.002 0.000 0.192 229 E C 2.374 179.015 176.600 0.069 0.000 0.991 229 E CA 0.941 57.372 56.400 0.052 0.000 0.799 229 E CB -0.330 29.375 29.700 0.009 0.000 0.748 229 E HN 0.629 nan 8.360 nan 0.000 0.449 230 A N 0.853 123.719 122.820 0.077 0.000 1.883 230 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 230 A C 1.940 179.504 177.584 -0.033 0.000 1.186 230 A CA 1.352 53.391 52.037 0.003 0.000 0.624 230 A CB -0.847 18.125 19.000 -0.046 0.000 0.822 230 A HN 0.193 nan 8.150 nan 0.000 0.444 231 F N -0.491 119.473 119.950 0.025 0.000 2.186 231 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 231 F C 2.375 178.176 175.800 0.003 0.000 1.090 231 F CA 1.628 59.638 58.000 0.016 0.000 1.307 231 F CB -0.250 38.750 39.000 0.000 0.000 1.019 231 F HN 0.280 nan 8.300 nan 0.000 0.489 232 E N 0.612 120.914 120.200 0.170 0.000 2.058 232 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 232 E C 1.824 178.458 176.600 0.056 0.000 0.997 232 E CA 1.615 58.066 56.400 0.084 0.000 0.801 232 E CB -0.236 29.493 29.700 0.049 0.000 0.746 232 E HN 0.157 nan 8.360 nan 0.000 0.450 233 N N -0.448 118.275 118.700 0.039 0.000 2.348 233 N HA -0.117 4.622 4.740 -0.002 0.000 0.185 233 N C 0.544 176.064 175.510 0.017 0.000 1.019 233 N CA 1.212 54.273 53.050 0.018 0.000 0.880 233 N CB -0.025 38.464 38.487 0.004 0.000 0.965 233 N HN 0.225 nan 8.380 nan 0.000 0.437 234 A N -0.213 122.621 122.820 0.024 0.000 2.503 234 A HA 0.182 4.501 4.320 -0.002 0.000 0.263 234 A C 1.853 179.481 177.584 0.073 0.000 1.258 234 A CA -0.322 51.730 52.037 0.025 0.000 0.936 234 A CB -0.007 18.971 19.000 -0.036 0.000 1.070 234 A HN 0.159 nan 8.150 nan 0.000 0.522 235 R N 1.032 121.579 120.500 0.078 0.000 2.119 235 R HA -0.203 4.136 4.340 -0.002 0.000 0.246 235 R C 1.987 178.333 176.300 0.077 0.000 1.146 235 R CA 2.603 58.755 56.100 0.086 0.000 0.962 235 R CB -0.301 30.034 30.300 0.057 0.000 0.863 235 R HN 0.522 nan 8.270 nan 0.000 0.442 236 S N -0.118 115.616 115.700 0.057 0.000 2.489 236 S HA -0.055 4.414 4.470 -0.002 0.000 0.228 236 S C 1.613 176.251 174.600 0.062 0.000 0.995 236 S CA 0.455 58.683 58.200 0.046 0.000 0.934 236 S CB 0.209 63.426 63.200 0.029 0.000 0.771 236 S HN 0.561 nan 8.310 nan 0.000 0.522 237 Q N 1.231 121.086 119.800 0.092 0.000 2.373 237 Q HA 0.188 4.527 4.340 -0.002 0.000 0.210 237 Q C 2.292 178.450 176.000 0.263 0.000 0.913 237 Q CA 1.116 57.003 55.803 0.139 0.000 0.911 237 Q CB -0.773 28.035 28.738 0.117 0.000 1.040 237 Q HN 0.646 nan 8.270 nan 0.000 0.521 238 V N -1.391 118.671 119.914 0.247 0.000 2.725 238 V HA 0.001 4.120 4.120 -0.002 0.000 0.247 238 V C 2.124 178.406 176.094 0.314 0.000 1.058 238 V CA 1.304 63.823 62.300 0.366 0.000 1.080 238 V CB -0.369 31.651 31.823 0.329 0.000 0.713 238 V HN 0.156 nan 8.190 nan 0.000 0.465 239 E N 1.675 121.981 120.200 0.176 0.000 2.136 239 E HA -0.203 4.146 4.350 -0.002 0.000 0.202 239 E C -0.164 176.468 176.600 0.054 0.000 1.019 239 E CA 2.254 58.715 56.400 0.100 0.000 0.819 239 E CB -0.839 28.894 29.700 0.055 0.000 0.739 239 E HN 0.661 nan 8.360 nan 0.000 0.458 240 P HA -0.063 nan 4.420 nan 0.000 0.229 240 P C 0.064 177.231 177.300 -0.222 0.000 1.160 240 P CA 0.752 63.750 63.100 -0.169 0.000 0.777 240 P CB -0.066 31.453 31.700 -0.302 0.000 0.814 244 A N 0.399 123.231 122.820 0.019 0.000 1.865 244 A HA -0.013 4.306 4.320 -0.002 0.000 0.217 244 A C 2.076 179.661 177.584 0.002 0.000 1.191 244 A CA 2.424 54.467 52.037 0.010 0.000 0.623 244 A CB -0.653 18.349 19.000 0.004 0.000 0.826 244 A HN 1.061 nan 8.150 nan 0.000 0.444 245 E N -0.558 119.647 120.200 0.007 0.000 2.106 245 E HA 0.010 4.358 4.350 -0.002 0.000 0.192 245 E C 1.938 178.548 176.600 0.016 0.000 0.984 245 E CA 1.095 57.498 56.400 0.005 0.000 0.806 245 E CB -0.764 28.943 29.700 0.011 0.000 0.750 245 E HN 0.384 nan 8.360 nan 0.000 0.458 246 G N 2.114 110.939 108.800 0.041 0.000 2.446 246 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 246 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 246 G C 1.587 176.504 174.900 0.030 0.000 1.168 246 G CA 0.829 45.982 45.100 0.089 0.000 0.771 246 G HN 0.271 nan 8.290 nan 0.000 0.551 247 L N 0.264 121.474 121.223 -0.022 0.000 2.083 247 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 247 L C 2.251 178.999 176.870 -0.203 0.000 1.083 247 L CA 1.824 56.596 54.840 -0.113 0.000 0.752 247 L CB -0.326 41.714 42.059 -0.030 0.000 0.899 247 L HN 0.152 nan 8.230 nan 0.000 0.433 248 D N -0.441 119.880 120.400 -0.132 0.000 2.144 248 D HA -0.072 4.567 4.640 -0.002 0.000 0.200 248 D C 1.325 177.491 176.300 -0.223 0.000 0.978 248 D CA 0.618 54.527 54.000 -0.152 0.000 0.833 248 D CB 0.044 40.794 40.800 -0.082 0.000 0.961 248 D HN 0.272 nan 8.370 nan 0.000 0.470 252 A N 0.414 122.993 122.820 -0.401 0.000 1.898 252 A HA -0.174 4.144 4.320 -0.002 0.000 0.216 252 A C 2.167 179.616 177.584 -0.226 0.000 1.181 252 A CA 2.765 54.656 52.037 -0.243 0.000 0.620 252 A CB -0.798 18.096 19.000 -0.176 0.000 0.819 252 A HN 0.407 nan 8.150 nan 0.000 0.442 253 T N -1.432 112.900 114.554 -0.371 0.000 2.867 253 T HA -0.085 4.264 4.350 -0.002 0.000 0.268 253 T C 1.524 176.253 174.700 0.048 0.000 1.057 253 T CA 1.532 63.525 62.100 -0.178 0.000 1.136 253 T CB -0.472 68.244 68.868 -0.252 0.000 0.874 253 T HN 0.302 nan 8.240 nan 0.000 0.466 254 F N 1.682 121.526 119.950 -0.177 0.000 2.146 254 F HA 0.215 4.741 4.527 -0.002 0.000 0.298 254 F C 2.599 178.307 175.800 -0.153 0.000 1.096 254 F CA 0.511 58.421 58.000 -0.149 0.000 1.275 254 F CB -0.952 37.936 39.000 -0.187 0.000 1.008 254 F HN 0.143 nan 8.300 nan 0.000 0.480 255 R N -0.048 120.480 120.500 0.046 0.000 2.120 255 R HA -0.085 4.254 4.340 -0.002 0.000 0.234 255 R C 2.520 178.802 176.300 -0.030 0.000 1.123 255 R CA 1.104 57.194 56.100 -0.016 0.000 0.975 255 R CB -1.038 29.235 30.300 -0.045 0.000 0.866 255 R HN 0.378 nan 8.270 nan 0.000 0.446 256 G N 1.174 109.961 108.800 -0.023 0.000 2.402 256 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.216 256 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.216 256 G C 1.352 176.231 174.900 -0.035 0.000 1.162 256 G CA 0.202 45.289 45.100 -0.021 0.000 0.777 256 G HN 0.163 nan 8.290 nan 0.000 0.539 257 L N 1.235 122.431 121.223 -0.046 0.000 2.056 257 L HA 0.181 4.520 4.340 -0.002 0.000 0.207 257 L C 3.147 179.935 176.870 -0.137 0.000 1.078 257 L CA 1.948 56.708 54.840 -0.133 0.000 0.749 257 L CB -0.553 41.320 42.059 -0.310 0.000 0.901 257 L HN 0.238 nan 8.230 nan 0.000 0.433 258 A N -0.790 121.960 122.820 -0.117 0.000 1.927 258 A HA -0.242 4.076 4.320 -0.002 0.000 0.220 258 A C 2.006 179.539 177.584 -0.086 0.000 1.185 258 A CA 2.042 54.015 52.037 -0.108 0.000 0.639 258 A CB -0.582 18.358 19.000 -0.101 0.000 0.820 258 A HN 0.548 nan 8.150 nan 0.000 0.451 259 E N -0.694 119.464 120.200 -0.070 0.000 2.476 259 E HA 0.094 4.443 4.350 -0.002 0.000 0.191 259 E C 0.122 176.693 176.600 -0.050 0.000 1.064 259 E CA 0.205 56.572 56.400 -0.056 0.000 0.866 259 E CB 0.074 29.747 29.700 -0.045 0.000 0.952 259 E HN 0.343 nan 8.360 nan 0.000 0.492 260 V N 2.436 122.315 119.914 -0.059 0.000 2.304 260 V HA 0.215 4.334 4.120 -0.002 0.000 0.269 260 V C -2.029 174.033 176.094 -0.054 0.000 1.036 260 V CA -1.955 60.315 62.300 -0.050 0.000 0.840 260 V CB 1.582 33.379 31.823 -0.044 0.000 1.036 260 V HN -0.138 nan 8.190 nan 0.000 0.466 261 P HA 0.039 nan 4.420 nan 0.000 0.242 261 P C 0.659 177.939 177.300 -0.034 0.000 1.197 261 P CA 0.572 63.648 63.100 -0.040 0.000 0.765 261 P CB 0.452 32.133 31.700 -0.033 0.000 0.936 262 E N 0.134 120.316 120.200 -0.029 0.000 2.511 262 E HA 0.140 4.489 4.350 -0.002 0.000 0.196 262 E C 0.761 177.345 176.600 -0.026 0.000 1.066 262 E CA 0.031 56.419 56.400 -0.020 0.000 0.871 262 E CB -0.374 29.320 29.700 -0.010 0.000 0.863 262 E HN 0.209 nan 8.360 nan 0.000 0.520 263 A N 0.931 123.721 122.820 -0.049 0.000 2.260 263 A HA 0.666 4.984 4.320 -0.002 0.000 0.312 263 A C 0.441 177.987 177.584 -0.064 0.000 1.321 263 A CA -0.022 51.971 52.037 -0.073 0.000 0.928 263 A CB 0.457 19.373 19.000 -0.141 0.000 1.158 263 A HN 0.199 nan 8.150 nan 0.000 0.542 264 G N 0.092 108.870 108.800 -0.036 0.000 3.042 264 G HA2 0.617 4.575 3.960 -0.002 0.000 0.278 264 G HA3 0.617 4.575 3.960 -0.002 0.000 0.278 264 G C -1.703 173.204 174.900 0.011 0.000 1.371 264 G CA -0.577 44.512 45.100 -0.019 0.000 1.009 264 G HN 0.665 nan 8.290 nan 0.000 0.523 265 Y N -1.344 118.864 120.300 -0.153 0.000 2.519 265 Y HA 0.588 5.137 4.550 -0.002 0.000 0.336 265 Y C -1.159 174.651 175.900 -0.149 0.000 1.089 265 Y CA -0.738 57.248 58.100 -0.189 0.000 1.025 265 Y CB 2.338 40.639 38.460 -0.265 0.000 1.318 265 Y HN 0.574 nan 8.280 nan 0.000 0.452 266 V N 6.490 126.164 119.914 -0.400 0.000 2.925 266 V HA 0.603 4.721 4.120 -0.002 0.000 0.311 266 V C -1.619 174.325 176.094 -0.249 0.000 1.104 266 V CA -0.811 61.342 62.300 -0.245 0.000 0.954 266 V CB 2.179 33.825 31.823 -0.295 0.000 1.022 266 V HN 0.717 nan 8.190 nan 0.000 0.427 267 L N 6.514 127.689 121.223 -0.080 0.000 2.322 267 L HA 0.650 4.989 4.340 -0.002 0.000 0.281 267 L C -0.845 175.992 176.870 -0.056 0.000 1.014 267 L CA -0.496 54.313 54.840 -0.053 0.000 0.815 267 L CB 1.772 43.852 42.059 0.035 0.000 1.247 267 L HN 0.477 nan 8.230 nan 0.000 0.421 268 I N 2.162 122.697 120.570 -0.057 0.000 2.478 268 I HA 0.429 4.598 4.170 -0.002 0.000 0.287 268 I C 0.275 176.397 176.117 0.008 0.000 1.042 268 I CA -0.442 60.844 61.300 -0.023 0.000 1.067 268 I CB 2.154 40.140 38.000 -0.023 0.000 1.233 268 I HN 0.610 nan 8.210 nan 0.000 0.431 269 G N 4.160 112.972 108.800 0.020 0.000 2.389 269 G HA2 0.833 4.792 3.960 -0.002 0.000 0.328 269 G HA3 0.833 4.792 3.960 -0.002 0.000 0.328 269 G C -0.916 174.003 174.900 0.032 0.000 1.133 269 G CA -0.333 44.787 45.100 0.033 0.000 0.891 269 G HN 0.801 nan 8.290 nan 0.000 0.485 270 A N 1.787 124.630 122.820 0.038 0.000 2.609 270 A HA 0.923 5.241 4.320 -0.002 0.000 0.291 270 A C -0.641 176.963 177.584 0.033 0.000 1.096 270 A CA -0.790 51.267 52.037 0.034 0.000 0.684 270 A CB 1.890 20.912 19.000 0.037 0.000 1.282 270 A HN 0.795 nan 8.150 nan 0.000 0.412 271 R N 0.143 120.660 120.500 0.028 0.000 2.740 271 R HA 0.516 4.854 4.340 -0.002 0.000 0.273 271 R C -1.326 174.988 176.300 0.023 0.000 0.998 271 R CA -0.657 55.457 56.100 0.025 0.000 0.900 271 R CB 2.001 32.313 30.300 0.020 0.000 1.223 271 R HN 0.732 nan 8.270 nan 0.000 0.466 272 K N 4.071 124.484 120.400 0.022 0.000 2.293 272 K HA 0.364 4.683 4.320 -0.002 0.000 0.267 272 K C -2.310 174.299 176.600 0.015 0.000 1.010 272 K CA -1.828 54.471 56.287 0.020 0.000 0.875 272 K CB 1.349 33.863 32.500 0.024 0.000 1.106 272 K HN 0.281 nan 8.250 nan 0.000 0.450 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.106 63.100 0.010 0.000 0.800 273 P CB 0.000 31.706 31.700 0.009 0.000 0.726