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 3ku4_1_A DATA FIRST_RESID 15 DATA SEQUENCE NDLVQLCNPH IAAMKEDILY HFSLSTSTHD FPAMFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIKYVAME LGFAHPXXDY PNICEGTDRY AMFKVGPVLS VSHGMGVPSI DATA SEQUENCE AIMLHELIKL LYHAHCSGVT LIRIGTSGGI GLEPGSVVIT RQAVDPCFKP DATA SEQUENCE EFEQIVLGKR EVRNTDLDEQ LVQELARCSA ELGEFPTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQDY LRAAYAAGIR NIEMEASVFA AMCNACGLRA DATA SEQUENCE AVVCVTLLNR LEGDQISSPH DVLAEYQQRP QRLVGQFIKK RLM 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.508 175.510 -0.003 0.000 1.280 15 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 15 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 16 D N 0.930 121.329 120.400 -0.002 0.000 2.313 16 D HA 0.217 4.910 4.640 0.090 0.000 0.247 16 D C 0.589 176.891 176.300 0.004 0.000 1.094 16 D CA -0.107 53.894 54.000 0.002 0.000 0.925 16 D CB 1.873 42.674 40.800 0.001 0.000 1.188 16 D HN 0.165 nan 8.370 nan 0.000 0.430 17 L N 1.275 122.505 121.223 0.012 0.000 2.426 17 L HA 0.041 4.435 4.340 0.090 0.000 0.271 17 L C 0.262 177.151 176.870 0.032 0.000 1.169 17 L CA -0.504 54.349 54.840 0.022 0.000 0.836 17 L CB 0.800 42.876 42.059 0.029 0.000 1.112 17 L HN 0.058 nan 8.230 nan 0.000 0.465 18 V N 3.943 123.881 119.914 0.041 0.000 2.529 18 V HA 0.022 4.196 4.120 0.090 0.000 0.292 18 V C 0.289 176.447 176.094 0.105 0.000 1.028 18 V CA 0.136 62.466 62.300 0.049 0.000 1.074 18 V CB 0.776 32.626 31.823 0.046 0.000 0.958 18 V HN 0.755 nan 8.190 nan 0.000 0.481 19 Q N 3.707 123.527 119.800 0.035 0.000 2.416 19 Q HA 0.694 5.088 4.340 0.090 0.000 0.279 19 Q C -1.029 174.893 176.000 -0.130 0.000 1.101 19 Q CA -0.894 54.900 55.803 -0.015 0.000 0.830 19 Q CB 2.682 31.406 28.738 -0.023 0.000 1.402 19 Q HN 0.562 nan 8.270 nan 0.000 0.445 20 L N -0.474 120.593 121.223 -0.260 0.000 2.365 20 L HA 0.483 4.877 4.340 0.090 0.000 0.267 20 L C -0.265 176.502 176.870 -0.172 0.000 1.033 20 L CA -0.816 53.864 54.840 -0.266 0.000 0.802 20 L CB 1.434 43.229 42.059 -0.440 0.000 1.267 20 L HN 0.737 nan 8.230 nan 0.000 0.457 21 C N 1.078 120.302 119.300 -0.126 0.000 2.557 21 C HA 0.313 4.827 4.460 0.090 0.000 0.281 21 C C 0.237 175.187 174.990 -0.066 0.000 1.490 21 C CA -0.290 58.678 59.018 -0.084 0.000 1.771 21 C CB -1.560 26.148 27.740 -0.053 0.000 2.887 21 C HN 0.632 nan 8.230 nan 0.000 0.527 22 N N 1.151 119.791 118.700 -0.101 0.000 2.621 22 N HA 0.236 5.030 4.740 0.090 0.000 0.271 22 N C -1.679 173.759 175.510 -0.119 0.000 1.181 22 N CA -1.189 51.823 53.050 -0.063 0.000 0.805 22 N CB 1.738 40.227 38.487 0.002 0.000 1.351 22 N HN -0.011 nan 8.380 nan 0.000 0.539 23 P HA -0.085 nan 4.420 nan 0.000 0.225 23 P C 0.529 177.727 177.300 -0.171 0.000 1.148 23 P CA 1.081 64.065 63.100 -0.193 0.000 0.779 23 P CB 0.367 31.924 31.700 -0.237 0.000 0.780 24 H N -0.353 118.696 119.070 -0.035 0.000 2.421 24 H HA -0.048 4.561 4.556 0.089 0.000 0.298 24 H C 2.074 177.399 175.328 -0.004 0.000 1.087 24 H CA 0.696 56.736 56.048 -0.013 0.000 1.330 24 H CB -0.301 29.456 29.762 -0.007 0.000 1.388 24 H HN 0.020 nan 8.280 nan 0.000 0.526 25 I N 0.760 121.377 120.570 0.078 0.000 2.208 25 I HA -0.224 4.000 4.170 0.090 0.000 0.245 25 I C 2.526 178.702 176.117 0.097 0.000 1.097 25 I CA 1.264 62.601 61.300 0.061 0.000 1.363 25 I CB -1.350 36.617 38.000 -0.054 0.000 1.051 25 I HN 0.298 nan 8.210 nan 0.000 0.413 26 A N 0.506 123.356 122.820 0.050 0.000 2.066 26 A HA 0.094 4.468 4.320 0.090 0.000 0.218 26 A C 2.371 180.005 177.584 0.085 0.000 1.157 26 A CA 1.358 53.453 52.037 0.096 0.000 0.670 26 A CB -0.462 18.571 19.000 0.055 0.000 0.804 26 A HN 0.402 nan 8.150 nan 0.000 0.453 27 A N -1.072 121.789 122.820 0.069 0.000 2.218 27 A HA 0.416 4.790 4.320 0.090 0.000 0.209 27 A C 0.989 178.619 177.584 0.077 0.000 1.168 27 A CA -0.041 52.037 52.037 0.068 0.000 0.804 27 A CB -0.318 18.722 19.000 0.067 0.000 0.834 27 A HN 0.507 nan 8.150 nan 0.000 0.482 28 M N -0.113 119.541 119.600 0.089 0.000 2.216 28 M HA 0.178 4.712 4.480 0.090 0.000 0.356 28 M C 1.185 177.525 176.300 0.066 0.000 1.205 28 M CA -0.208 55.139 55.300 0.078 0.000 1.122 28 M CB 1.405 34.056 32.600 0.085 0.000 1.571 28 M HN 0.232 nan 8.290 nan 0.000 0.464 29 K N 1.949 122.380 120.400 0.051 0.000 2.155 29 K HA -0.038 4.336 4.320 0.090 0.000 0.203 29 K C 0.119 176.739 176.600 0.033 0.000 1.052 29 K CA 1.238 57.550 56.287 0.041 0.000 0.948 29 K CB 0.463 32.985 32.500 0.035 0.000 0.728 29 K HN 0.718 nan 8.250 nan 0.000 0.448 30 E N 0.663 120.882 120.200 0.032 0.000 2.278 30 E HA 0.071 4.475 4.350 0.090 0.000 0.272 30 E C -1.978 174.626 176.600 0.007 0.000 0.890 30 E CA -0.641 55.769 56.400 0.016 0.000 0.770 30 E CB 1.561 31.276 29.700 0.025 0.000 1.212 30 E HN -0.009 nan 8.360 nan 0.000 0.415 31 D N 4.788 125.167 120.400 -0.036 0.000 2.392 31 D HA 0.335 5.029 4.640 0.090 0.000 0.228 31 D C -0.752 175.485 176.300 -0.105 0.000 1.074 31 D CA -0.366 53.608 54.000 -0.045 0.000 0.838 31 D CB 0.634 41.456 40.800 0.037 0.000 1.067 31 D HN 0.404 nan 8.370 nan 0.000 0.511 32 I N 4.044 124.488 120.570 -0.211 0.000 2.365 32 I HA 0.199 4.423 4.170 0.090 0.000 0.291 32 I C 0.102 175.859 176.117 -0.600 0.000 1.004 32 I CA -0.753 60.347 61.300 -0.333 0.000 1.311 32 I CB 1.344 39.132 38.000 -0.352 0.000 1.401 32 I HN 0.245 nan 8.210 nan 0.000 0.491 33 L N 7.485 128.537 121.223 -0.285 0.000 2.352 33 L HA 0.212 4.606 4.340 0.090 0.000 0.272 33 L C 0.302 177.053 176.870 -0.198 0.000 1.109 33 L CA -0.462 54.240 54.840 -0.230 0.000 0.952 33 L CB -0.219 41.873 42.059 0.056 0.000 1.314 33 L HN 0.641 nan 8.230 nan 0.000 0.427 34 Y N 0.318 120.576 120.300 -0.070 0.000 2.207 34 Y HA -0.205 4.398 4.550 0.088 0.000 0.287 34 Y C 2.247 177.993 175.900 -0.257 0.000 1.156 34 Y CA 1.177 59.160 58.100 -0.197 0.000 1.182 34 Y CB -0.409 37.840 38.460 -0.352 0.000 0.979 34 Y HN 0.555 nan 8.280 nan 0.000 0.521 35 H N -2.317 116.809 119.070 0.093 0.000 2.526 35 H HA 0.183 4.799 4.556 0.101 0.000 0.274 35 H C 0.806 176.295 175.328 0.268 0.000 0.999 35 H CA 0.384 56.502 56.048 0.118 0.000 1.157 35 H CB -0.145 29.724 29.762 0.179 0.000 1.407 35 H HN 0.448 nan 8.280 nan 0.000 0.568 36 F N 0.091 120.179 119.950 0.229 0.000 2.706 36 F HA 0.088 4.669 4.527 0.090 0.000 0.308 36 F C 0.751 176.585 175.800 0.057 0.000 1.095 36 F CA -0.428 57.654 58.000 0.136 0.000 1.244 36 F CB 0.747 39.806 39.000 0.098 0.000 1.063 36 F HN -0.184 nan 8.300 nan 0.000 0.582 37 S N 2.011 117.842 115.700 0.219 0.000 3.631 37 S HA -0.171 4.353 4.470 0.090 0.000 0.366 37 S C -0.377 174.276 174.600 0.088 0.000 0.993 37 S CA 0.280 58.561 58.200 0.136 0.000 1.167 37 S CB -1.735 61.538 63.200 0.122 0.000 0.909 37 S HN 0.263 nan 8.310 nan 0.000 0.478 38 L N 0.304 121.574 121.223 0.078 0.000 2.371 38 L HA 0.873 5.267 4.340 0.090 0.000 0.262 38 L C -0.039 176.929 176.870 0.163 0.000 1.006 38 L CA -0.505 54.286 54.840 -0.081 0.000 0.818 38 L CB 2.314 44.331 42.059 -0.070 0.000 1.354 38 L HN 0.255 nan 8.230 nan 0.000 0.415 39 S N -1.335 114.553 115.700 0.314 0.000 2.550 39 S HA 0.297 4.821 4.470 0.090 0.000 0.270 39 S C 0.581 175.444 174.600 0.438 0.000 1.145 39 S CA 0.090 58.472 58.200 0.303 0.000 0.852 39 S CB 1.740 65.046 63.200 0.176 0.000 1.119 39 S HN 0.787 nan 8.310 nan 0.000 0.465 40 T N 0.507 115.202 114.554 0.235 0.000 2.929 40 T HA -0.063 4.341 4.350 0.090 0.000 0.271 40 T C 1.689 176.473 174.700 0.139 0.000 1.085 40 T CA 1.663 63.859 62.100 0.160 0.000 1.125 40 T CB -0.607 68.141 68.868 -0.201 0.000 0.874 40 T HN 0.862 nan 8.240 nan 0.000 0.494 41 S N 1.056 116.821 115.700 0.108 0.000 2.524 41 S HA 0.044 4.568 4.470 0.090 0.000 0.216 41 S C 1.891 176.516 174.600 0.041 0.000 0.987 41 S CA 0.475 58.712 58.200 0.063 0.000 0.909 41 S CB -0.426 62.799 63.200 0.042 0.000 0.781 41 S HN 0.726 nan 8.310 nan 0.000 0.521 42 T N -2.149 112.446 114.554 0.067 0.000 2.971 42 T HA 0.374 4.777 4.350 0.090 0.000 0.252 42 T C 0.007 174.507 174.700 -0.334 0.000 1.022 42 T CA -0.161 61.881 62.100 -0.097 0.000 0.980 42 T CB -0.149 68.674 68.868 -0.074 0.000 1.044 42 T HN 0.482 nan 8.240 nan 0.000 0.501 43 H N 0.399 119.456 119.070 -0.023 0.000 2.821 43 H HA 0.635 5.245 4.556 0.091 0.000 0.373 43 H C -1.510 173.761 175.328 -0.094 0.000 1.165 43 H CA -0.953 55.011 56.048 -0.141 0.000 1.154 43 H CB 1.538 31.091 29.762 -0.347 0.000 1.765 43 H HN -0.019 nan 8.280 nan 0.000 0.549 44 D N 2.228 122.617 120.400 -0.018 0.000 2.467 44 D HA 0.078 4.772 4.640 0.090 0.000 0.220 44 D C 0.142 176.447 176.300 0.009 0.000 1.103 44 D CA -0.159 53.859 54.000 0.029 0.000 0.886 44 D CB 0.087 40.879 40.800 -0.013 0.000 1.025 44 D HN 0.368 nan 8.370 nan 0.000 0.514 45 F N 3.206 123.221 119.950 0.109 0.000 2.146 45 F HA 0.004 4.584 4.527 0.088 0.000 0.298 45 F C -0.619 175.274 175.800 0.155 0.000 1.096 45 F CA 0.740 58.870 58.000 0.216 0.000 1.275 45 F CB -1.130 38.026 39.000 0.260 0.000 1.008 45 F HN 0.397 nan 8.300 nan 0.000 0.480 46 P HA -0.159 nan 4.420 nan 0.000 0.216 46 P C 1.463 178.800 177.300 0.062 0.000 1.153 46 P CA 2.128 65.312 63.100 0.140 0.000 0.848 46 P CB -0.180 31.573 31.700 0.089 0.000 0.787 47 A N -1.017 121.809 122.820 0.011 0.000 1.898 47 A HA -0.169 4.205 4.320 0.090 0.000 0.216 47 A C 2.199 179.697 177.584 -0.144 0.000 1.181 47 A CA 1.809 53.815 52.037 -0.052 0.000 0.620 47 A CB -1.411 17.554 19.000 -0.059 0.000 0.819 47 A HN 0.103 nan 8.150 nan 0.000 0.442 48 M N -2.437 116.994 119.600 -0.281 0.000 2.200 48 M HA 0.065 4.599 4.480 0.090 0.000 0.265 48 M C 0.693 176.533 176.300 -0.766 0.000 1.066 48 M CA 1.406 56.298 55.300 -0.681 0.000 1.127 48 M CB 0.015 31.909 32.600 -1.176 0.000 1.379 48 M HN 0.491 nan 8.290 nan 0.000 0.420 49 F N -2.523 117.445 119.950 0.030 0.000 2.856 49 F HA 0.335 4.918 4.527 0.093 0.000 0.338 49 F C 1.881 177.715 175.800 0.056 0.000 1.100 49 F CA -0.401 57.630 58.000 0.051 0.000 1.150 49 F CB -0.334 38.723 39.000 0.095 0.000 1.101 49 F HN 0.022 nan 8.300 nan 0.000 0.548 50 G N 0.800 109.703 108.800 0.173 0.000 2.448 50 G HA2 -0.259 3.755 3.960 0.090 0.000 0.219 50 G HA3 -0.259 3.755 3.960 0.090 0.000 0.219 50 G C 1.262 176.213 174.900 0.086 0.000 1.127 50 G CA 1.406 46.579 45.100 0.121 0.000 0.766 50 G HN 0.419 nan 8.290 nan 0.000 0.552 51 D N 0.290 120.737 120.400 0.078 0.000 2.340 51 D HA 0.021 4.715 4.640 0.090 0.000 0.220 51 D C 0.806 177.145 176.300 0.065 0.000 1.039 51 D CA -0.267 53.769 54.000 0.060 0.000 0.866 51 D CB -0.378 40.453 40.800 0.053 0.000 0.913 51 D HN 0.111 nan 8.370 nan 0.000 0.523 52 V N 1.413 121.386 119.914 0.098 0.000 2.529 52 V HA 0.009 4.183 4.120 0.090 0.000 0.292 52 V C 1.267 177.356 176.094 -0.008 0.000 1.028 52 V CA 0.313 62.668 62.300 0.092 0.000 1.074 52 V CB 1.263 33.173 31.823 0.146 0.000 0.958 52 V HN 0.075 nan 8.190 nan 0.000 0.481 53 K N 3.691 124.026 120.400 -0.107 0.000 2.474 53 K HA 0.292 4.666 4.320 0.090 0.000 0.204 53 K C -0.313 175.926 176.600 -0.602 0.000 1.220 53 K CA 0.513 56.542 56.287 -0.430 0.000 0.966 53 K CB 0.789 32.851 32.500 -0.730 0.000 1.049 53 K HN 0.536 nan 8.250 nan 0.000 0.554 54 F N 0.963 120.993 119.950 0.133 0.000 2.507 54 F HA 0.368 4.948 4.527 0.088 0.000 0.328 54 F C -0.194 175.701 175.800 0.157 0.000 1.136 54 F CA -1.174 56.932 58.000 0.177 0.000 0.930 54 F CB 1.923 41.053 39.000 0.217 0.000 1.166 54 F HN -0.452 nan 8.300 nan 0.000 0.436 55 V N 2.905 122.987 119.914 0.281 0.000 2.407 55 V HA 0.326 4.500 4.120 0.090 0.000 0.291 55 V C -0.723 175.452 176.094 0.136 0.000 1.018 55 V CA -0.780 61.629 62.300 0.182 0.000 0.842 55 V CB 1.663 33.554 31.823 0.114 0.000 0.996 55 V HN 0.958 nan 8.190 nan 0.000 0.426 56 C N 7.035 126.363 119.300 0.047 0.000 2.329 56 C HA 0.872 5.386 4.460 0.090 0.000 0.329 56 C C 0.024 174.895 174.990 -0.198 0.000 1.275 56 C CA -0.263 58.645 59.018 -0.183 0.000 1.726 56 C CB 0.384 27.730 27.740 -0.656 0.000 2.291 56 C HN 0.877 nan 8.230 nan 0.000 0.514 57 V N 4.192 123.988 119.914 -0.197 0.000 2.960 57 V HA 1.095 5.269 4.120 0.090 0.000 0.315 57 V C -0.089 175.882 176.094 -0.204 0.000 1.087 57 V CA 0.210 62.428 62.300 -0.137 0.000 0.982 57 V CB 1.438 33.261 31.823 0.000 0.000 1.039 57 V HN 1.328 nan 8.190 nan 0.000 0.437 58 G N 0.596 109.224 108.800 -0.286 0.000 2.576 58 G HA2 0.563 4.577 3.960 0.090 0.000 0.290 58 G HA3 0.563 4.577 3.960 0.090 0.000 0.290 58 G C 0.343 174.710 174.900 -0.889 0.000 1.442 58 G CA -0.013 44.828 45.100 -0.432 0.000 0.792 58 G HN 1.273 nan 8.290 nan 0.000 0.491 59 G N -0.063 108.316 108.800 -0.703 0.000 2.433 59 G HA2 0.209 4.223 3.960 0.090 0.000 0.216 59 G HA3 0.209 4.223 3.960 0.090 0.000 0.216 59 G C 1.177 175.930 174.900 -0.245 0.000 1.186 59 G CA 1.905 46.686 45.100 -0.531 0.000 0.779 59 G HN 1.706 nan 8.290 nan 0.000 0.543 60 S N 0.351 115.966 115.700 -0.141 0.000 2.525 60 S HA 0.525 5.049 4.470 0.090 0.000 0.290 60 S C -1.639 172.968 174.600 0.013 0.000 1.152 60 S CA -1.287 56.888 58.200 -0.041 0.000 1.072 60 S CB 2.660 65.844 63.200 -0.028 0.000 1.027 60 S HN -0.061 nan 8.310 nan 0.000 0.500 61 P HA -0.181 nan 4.420 nan 0.000 0.216 61 P C 1.776 179.163 177.300 0.145 0.000 1.154 61 P CA 1.937 65.143 63.100 0.178 0.000 0.865 61 P CB -0.142 31.661 31.700 0.172 0.000 0.789 62 S N -0.691 115.047 115.700 0.064 0.000 2.383 62 S HA -0.155 4.369 4.470 0.090 0.000 0.227 62 S C 2.145 176.737 174.600 -0.014 0.000 1.026 62 S CA 0.740 58.949 58.200 0.014 0.000 0.981 62 S CB -0.941 62.263 63.200 0.007 0.000 0.818 62 S HN 0.025 nan 8.310 nan 0.000 0.472 63 R N 0.199 120.694 120.500 -0.008 0.000 2.096 63 R HA -0.014 4.380 4.340 0.090 0.000 0.235 63 R C 1.868 178.176 176.300 0.014 0.000 1.127 63 R CA 1.659 57.749 56.100 -0.016 0.000 0.968 63 R CB -0.253 30.021 30.300 -0.043 0.000 0.861 63 R HN 0.370 nan 8.270 nan 0.000 0.440 64 M N 0.410 120.032 119.600 0.037 0.000 2.349 64 M HA -0.025 4.509 4.480 0.090 0.000 0.266 64 M C 1.976 178.292 176.300 0.028 0.000 1.076 64 M CA 1.213 56.576 55.300 0.105 0.000 1.126 64 M CB -0.683 32.015 32.600 0.164 0.000 1.392 64 M HN 0.077 nan 8.290 nan 0.000 0.440 65 K N 0.606 120.861 120.400 -0.242 0.000 2.057 65 K HA -0.024 4.350 4.320 0.090 0.000 0.206 65 K C 1.963 178.339 176.600 -0.374 0.000 1.050 65 K CA 1.342 57.180 56.287 -0.749 0.000 0.935 65 K CB 0.044 32.037 32.500 -0.845 0.000 0.715 65 K HN 0.207 nan 8.250 nan 0.000 0.439 66 A N 0.620 123.335 122.820 -0.175 0.000 1.972 66 A HA -0.156 4.218 4.320 0.090 0.000 0.219 66 A C 1.944 179.502 177.584 -0.045 0.000 1.169 66 A CA 1.208 53.182 52.037 -0.104 0.000 0.635 66 A CB -0.732 18.236 19.000 -0.052 0.000 0.810 66 A HN 0.547 nan 8.150 nan 0.000 0.446 67 F N -0.007 119.876 119.950 -0.111 0.000 2.146 67 F HA -0.116 4.467 4.527 0.094 0.000 0.298 67 F C 1.778 177.556 175.800 -0.037 0.000 1.096 67 F CA 1.675 59.655 58.000 -0.033 0.000 1.275 67 F CB -0.148 38.839 39.000 -0.021 0.000 1.008 67 F HN 0.205 nan 8.300 nan 0.000 0.480 68 I N 0.939 121.431 120.570 -0.131 0.000 2.315 68 I HA -0.222 4.002 4.170 0.090 0.000 0.248 68 I C 2.177 177.961 176.117 -0.554 0.000 1.117 68 I CA 1.579 62.703 61.300 -0.294 0.000 1.404 68 I CB -0.622 37.295 38.000 -0.138 0.000 1.071 68 I HN 0.062 nan 8.210 nan 0.000 0.419 69 K N -0.740 119.288 120.400 -0.620 0.000 2.026 69 K HA -0.243 4.130 4.320 0.090 0.000 0.208 69 K C 2.255 178.658 176.600 -0.328 0.000 1.048 69 K CA 1.951 57.843 56.287 -0.659 0.000 0.929 69 K CB -0.642 31.608 32.500 -0.417 0.000 0.713 69 K HN 0.369 nan 8.250 nan 0.000 0.439 70 Y N 2.062 122.159 120.300 -0.339 0.000 2.097 70 Y HA -0.275 4.329 4.550 0.090 0.000 0.282 70 Y C 2.081 177.812 175.900 -0.283 0.000 1.152 70 Y CA 1.784 59.727 58.100 -0.262 0.000 1.136 70 Y CB -0.423 37.895 38.460 -0.237 0.000 0.975 70 Y HN -0.078 nan 8.280 nan 0.000 0.498 71 V N -1.040 118.559 119.914 -0.525 0.000 2.667 71 V HA -0.015 4.159 4.120 0.090 0.000 0.252 71 V C 2.310 178.229 176.094 -0.292 0.000 1.065 71 V CA 1.339 63.325 62.300 -0.523 0.000 1.083 71 V CB -1.670 29.823 31.823 -0.551 0.000 0.692 71 V HN 0.456 nan 8.190 nan 0.000 0.468 72 A N 1.125 123.801 122.820 -0.239 0.000 1.883 72 A HA -0.130 4.244 4.320 0.090 0.000 0.217 72 A C 2.318 179.916 177.584 0.025 0.000 1.186 72 A CA 2.577 54.607 52.037 -0.013 0.000 0.624 72 A CB -0.562 18.438 19.000 -0.000 0.000 0.822 72 A HN 0.518 nan 8.150 nan 0.000 0.444 73 M N -0.809 118.724 119.600 -0.111 0.000 2.065 73 M HA -0.143 4.390 4.480 0.090 0.000 0.259 73 M C 1.995 178.186 176.300 -0.182 0.000 1.071 73 M CA 1.459 56.686 55.300 -0.122 0.000 1.109 73 M CB -1.356 31.153 32.600 -0.152 0.000 1.313 73 M HN 0.338 nan 8.290 nan 0.000 0.408 74 E N 0.660 120.645 120.200 -0.358 0.000 2.171 74 E HA -0.106 4.298 4.350 0.090 0.000 0.197 74 E C 2.042 178.533 176.600 -0.182 0.000 0.997 74 E CA 1.075 57.275 56.400 -0.334 0.000 0.810 74 E CB -0.315 29.061 29.700 -0.541 0.000 0.738 74 E HN 0.559 nan 8.360 nan 0.000 0.467 75 L N -1.006 120.156 121.223 -0.102 0.000 2.567 75 L HA 0.136 4.530 4.340 0.090 0.000 0.225 75 L C 1.221 177.979 176.870 -0.188 0.000 1.119 75 L CA 0.465 55.291 54.840 -0.024 0.000 0.871 75 L CB 0.064 42.292 42.059 0.283 0.000 1.036 75 L HN 0.205 nan 8.230 nan 0.000 0.459 76 G N -0.418 108.292 108.800 -0.150 0.000 2.132 76 G HA2 -0.305 3.709 3.960 0.090 0.000 0.228 76 G HA3 -0.305 3.709 3.960 0.090 0.000 0.228 76 G C 0.351 175.076 174.900 -0.291 0.000 1.000 76 G CA 0.058 45.025 45.100 -0.222 0.000 0.693 76 G HN 0.313 nan 8.290 nan 0.000 0.515 77 F N 0.959 120.895 119.950 -0.024 0.000 2.656 77 F HA 0.575 5.156 4.527 0.091 0.000 0.291 77 F C 2.151 177.969 175.800 0.030 0.000 1.122 77 F CA 0.402 58.408 58.000 0.010 0.000 1.427 77 F CB 0.113 39.132 39.000 0.032 0.000 1.125 77 F HN 0.399 nan 8.300 nan 0.000 0.583 78 A N 0.162 123.097 122.820 0.192 0.000 2.521 78 A HA 0.416 4.790 4.320 0.090 0.000 0.237 78 A C -0.016 177.615 177.584 0.079 0.000 1.087 78 A CA 0.970 53.097 52.037 0.151 0.000 0.777 78 A CB -0.803 18.253 19.000 0.094 0.000 1.035 78 A HN 0.668 nan 8.150 nan 0.000 0.510 79 H N -1.406 117.700 119.070 0.060 0.000 3.163 79 H HA 0.646 5.256 4.556 0.090 0.000 0.322 79 H C -1.439 173.895 175.328 0.010 0.000 1.047 79 H CA 0.130 56.191 56.048 0.022 0.000 1.418 79 H CB -0.254 29.516 29.762 0.013 0.000 2.016 79 H HN 1.578 nan 8.280 nan 0.000 0.454 84 Y N 1.613 121.942 120.300 0.049 0.000 2.805 84 Y HA 0.535 5.140 4.550 0.090 0.000 0.339 84 Y C -2.173 173.857 175.900 0.216 0.000 1.012 84 Y CA -1.786 56.369 58.100 0.093 0.000 1.262 84 Y CB 1.404 39.870 38.460 0.010 0.000 1.100 84 Y HN -0.129 nan 8.280 nan 0.000 0.559 85 P HA 0.057 nan 4.420 nan 0.000 0.275 85 P C -0.099 177.374 177.300 0.289 0.000 1.227 85 P CA -0.453 62.794 63.100 0.245 0.000 0.781 85 P CB 0.834 32.603 31.700 0.114 0.000 0.906 86 N N 2.144 120.965 118.700 0.201 0.000 2.447 86 N HA 0.016 4.810 4.740 0.090 0.000 0.263 86 N C 1.014 176.452 175.510 -0.120 0.000 1.226 86 N CA 0.266 53.219 53.050 -0.161 0.000 0.906 86 N CB 0.039 38.474 38.487 -0.087 0.000 1.060 86 N HN 0.319 nan 8.380 nan 0.000 0.468 87 I N 1.210 121.658 120.570 -0.203 0.000 2.546 87 I HA -0.127 4.097 4.170 0.090 0.000 0.255 87 I C 0.833 176.905 176.117 -0.076 0.000 1.163 87 I CA 0.327 61.573 61.300 -0.090 0.000 1.457 87 I CB 0.013 37.983 38.000 -0.050 0.000 1.092 87 I HN 0.407 nan 8.210 nan 0.000 0.434 88 C N 0.940 120.168 119.300 -0.121 0.000 2.403 88 C HA 0.185 4.698 4.460 0.090 0.000 0.361 88 C C 0.774 175.770 174.990 0.009 0.000 1.274 88 C CA -0.843 58.162 59.018 -0.022 0.000 2.433 88 C CB 0.358 28.107 27.740 0.015 0.000 2.323 88 C HN 0.307 nan 8.230 nan 0.000 0.614 89 E N 0.586 120.818 120.200 0.053 0.000 2.354 89 E HA 0.216 4.620 4.350 0.090 0.000 0.269 89 E C 1.116 177.742 176.600 0.044 0.000 1.036 89 E CA 0.180 56.611 56.400 0.050 0.000 0.876 89 E CB 0.717 30.454 29.700 0.061 0.000 1.009 89 E HN 0.907 nan 8.360 nan 0.000 0.416 90 G N 1.955 110.779 108.800 0.041 0.000 2.485 90 G HA2 -0.303 3.711 3.960 0.090 0.000 0.221 90 G HA3 -0.303 3.711 3.960 0.090 0.000 0.221 90 G C 1.412 176.335 174.900 0.038 0.000 1.115 90 G CA 1.233 46.359 45.100 0.043 0.000 0.751 90 G HN 0.523 nan 8.290 nan 0.000 0.567 91 T N 0.062 114.638 114.554 0.037 0.000 3.055 91 T HA 0.073 4.477 4.350 0.090 0.000 0.265 91 T C 0.681 175.398 174.700 0.027 0.000 1.111 91 T CA 0.023 62.141 62.100 0.030 0.000 1.118 91 T CB -0.330 68.556 68.868 0.030 0.000 0.909 91 T HN 0.163 nan 8.240 nan 0.000 0.501 92 D N 1.062 121.488 120.400 0.043 0.000 2.368 92 D HA 0.073 4.767 4.640 0.090 0.000 0.240 92 D C 1.440 177.729 176.300 -0.019 0.000 1.169 92 D CA -0.120 53.911 54.000 0.051 0.000 0.906 92 D CB 0.656 41.535 40.800 0.132 0.000 1.187 92 D HN 0.425 nan 8.370 nan 0.000 0.435 93 R N 0.378 120.793 120.500 -0.141 0.000 2.275 93 R HA -0.001 4.393 4.340 0.090 0.000 0.199 93 R C -0.156 175.856 176.300 -0.479 0.000 0.989 93 R CA 0.567 56.449 56.100 -0.364 0.000 1.016 93 R CB -0.036 29.938 30.300 -0.545 0.000 0.918 93 R HN 0.372 nan 8.270 nan 0.000 0.473 94 Y N 0.007 120.413 120.300 0.177 0.000 2.485 94 Y HA 0.689 5.284 4.550 0.075 0.000 0.345 94 Y C 0.014 175.959 175.900 0.075 0.000 0.998 94 Y CA -1.462 56.739 58.100 0.169 0.000 1.059 94 Y CB 1.953 40.617 38.460 0.340 0.000 1.234 94 Y HN 0.006 nan 8.280 nan 0.000 0.461 95 A N 3.571 126.477 122.820 0.143 0.000 2.337 95 A HA 0.888 5.262 4.320 0.090 0.000 0.331 95 A C -1.003 176.400 177.584 -0.302 0.000 1.137 95 A CA -0.818 51.149 52.037 -0.116 0.000 0.807 95 A CB 1.607 20.582 19.000 -0.041 0.000 1.250 95 A HN 0.836 nan 8.150 nan 0.000 0.468 96 M N 1.647 120.824 119.600 -0.705 0.000 2.322 96 M HA 0.672 5.206 4.480 0.090 0.000 0.286 96 M C -2.356 173.484 176.300 -0.765 0.000 1.111 96 M CA -0.281 54.678 55.300 -0.568 0.000 0.941 96 M CB 1.301 33.628 32.600 -0.455 0.000 1.671 96 M HN 0.640 nan 8.290 nan 0.000 0.470 97 F N 2.708 122.687 119.950 0.049 0.000 2.576 97 F HA 0.632 5.212 4.527 0.088 0.000 0.313 97 F C -0.598 175.265 175.800 0.105 0.000 1.078 97 F CA -0.761 57.293 58.000 0.089 0.000 0.921 97 F CB 2.038 41.094 39.000 0.093 0.000 1.232 97 F HN 0.435 nan 8.300 nan 0.000 0.459 98 K N 1.694 122.264 120.400 0.285 0.000 2.427 98 K HA 0.803 5.177 4.320 0.090 0.000 0.252 98 K C -2.193 174.490 176.600 0.138 0.000 0.931 98 K CA -0.814 55.588 56.287 0.193 0.000 0.793 98 K CB 2.635 35.234 32.500 0.166 0.000 1.211 98 K HN 0.593 nan 8.250 nan 0.000 0.426 99 V N 4.741 124.677 119.914 0.038 0.000 2.612 99 V HA 0.621 4.795 4.120 0.090 0.000 0.301 99 V C 0.272 176.159 176.094 -0.346 0.000 1.059 99 V CA 0.854 63.078 62.300 -0.126 0.000 0.886 99 V CB 0.705 32.453 31.823 -0.124 0.000 1.007 99 V HN 1.142 nan 8.190 nan 0.000 0.426 100 G N 8.395 116.950 108.800 -0.408 0.000 2.611 100 G HA2 -0.208 3.806 3.960 0.090 0.000 0.301 100 G HA3 -0.208 3.806 3.960 0.090 0.000 0.301 100 G C -1.531 173.312 174.900 -0.095 0.000 1.233 100 G CA 0.422 45.289 45.100 -0.388 0.000 0.993 100 G HN 0.790 nan 8.290 nan 0.000 0.553 101 P HA 0.336 nan 4.420 nan 0.000 0.257 101 P C 0.057 177.512 177.300 0.259 0.000 1.281 101 P CA 0.313 63.505 63.100 0.154 0.000 0.826 101 P CB 0.220 32.065 31.700 0.241 0.000 1.237 102 V N 1.627 121.654 119.914 0.188 0.000 2.398 102 V HA 0.312 4.486 4.120 0.090 0.000 0.286 102 V C 0.041 176.266 176.094 0.219 0.000 1.026 102 V CA -0.798 61.661 62.300 0.264 0.000 0.868 102 V CB 1.797 33.736 31.823 0.193 0.000 0.982 102 V HN -0.075 nan 8.190 nan 0.000 0.443 103 L N 4.394 125.764 121.223 0.246 0.000 2.341 103 L HA 0.739 5.133 4.340 0.090 0.000 0.278 103 L C -0.070 176.922 176.870 0.204 0.000 1.005 103 L CA 0.409 55.368 54.840 0.198 0.000 0.818 103 L CB 2.120 44.259 42.059 0.133 0.000 1.259 103 L HN 0.646 nan 8.230 nan 0.000 0.418 104 S N 3.659 119.489 115.700 0.217 0.000 2.519 104 S HA 0.860 5.384 4.470 0.090 0.000 0.309 104 S C -1.299 173.383 174.600 0.137 0.000 1.100 104 S CA -0.476 57.854 58.200 0.216 0.000 1.059 104 S CB 0.959 64.400 63.200 0.401 0.000 1.008 104 S HN 0.429 nan 8.310 nan 0.000 0.478 105 V N 4.260 124.200 119.914 0.042 0.000 2.638 105 V HA 0.586 4.760 4.120 0.090 0.000 0.306 105 V C 0.116 176.215 176.094 0.008 0.000 1.052 105 V CA -0.990 61.304 62.300 -0.010 0.000 0.885 105 V CB 1.887 33.666 31.823 -0.072 0.000 0.999 105 V HN 0.941 nan 8.190 nan 0.000 0.424 106 S N 1.982 117.713 115.700 0.052 0.000 2.632 106 S HA 0.469 4.993 4.470 0.090 0.000 0.271 106 S C 0.450 175.115 174.600 0.110 0.000 1.260 106 S CA -0.184 58.025 58.200 0.014 0.000 1.010 106 S CB 0.654 63.901 63.200 0.080 0.000 0.965 106 S HN 1.069 nan 8.310 nan 0.000 0.534 107 H N -0.396 118.749 119.070 0.125 0.000 3.398 107 H HA 0.413 5.026 4.556 0.095 0.000 0.260 107 H C 0.886 176.363 175.328 0.249 0.000 1.189 107 H CA -0.458 55.642 56.048 0.086 0.000 1.145 107 H CB -0.396 29.328 29.762 -0.064 0.000 1.599 107 H HN 1.094 nan 8.280 nan 0.000 0.615 108 G N 2.564 111.542 108.800 0.296 0.000 2.750 108 G HA2 -0.282 3.731 3.960 0.090 0.000 0.228 108 G HA3 -0.282 3.731 3.960 0.090 0.000 0.228 108 G C -0.153 174.910 174.900 0.272 0.000 1.367 108 G CA 0.058 45.307 45.100 0.248 0.000 0.871 108 G HN 0.628 nan 8.290 nan 0.000 0.560 109 M N -0.030 119.665 119.600 0.158 0.000 2.300 109 M HA 0.772 5.306 4.480 0.090 0.000 0.348 109 M C 0.540 176.897 176.300 0.096 0.000 1.151 109 M CA 0.759 56.128 55.300 0.116 0.000 1.046 109 M CB 1.563 34.190 32.600 0.045 0.000 1.647 109 M HN 2.895 nan 8.290 nan 0.000 0.451 110 G N 1.639 110.482 108.800 0.072 0.000 2.692 110 G HA2 -0.083 3.931 3.960 0.090 0.000 0.686 110 G HA3 -0.083 3.931 3.960 0.090 0.000 0.686 110 G C 0.021 174.938 174.900 0.027 0.000 1.243 110 G CA -0.650 44.481 45.100 0.052 0.000 0.782 110 G HN 1.112 nan 8.290 nan 0.000 0.625 111 V N 2.178 122.108 119.914 0.027 0.000 2.278 111 V HA -0.191 3.983 4.120 0.090 0.000 0.251 111 V C 0.715 176.832 176.094 0.038 0.000 1.062 111 V CA 3.110 65.418 62.300 0.014 0.000 1.038 111 V CB -1.051 30.826 31.823 0.090 0.000 0.646 111 V HN 0.705 nan 8.190 nan 0.000 0.447 112 P HA -0.111 nan 4.420 nan 0.000 0.217 112 P C 2.050 179.392 177.300 0.070 0.000 1.150 112 P CA 1.861 65.005 63.100 0.075 0.000 0.832 112 P CB -0.065 31.677 31.700 0.070 0.000 0.787 113 S N -1.039 114.712 115.700 0.085 0.000 2.357 113 S HA -0.083 4.441 4.470 0.090 0.000 0.221 113 S C 1.869 176.542 174.600 0.121 0.000 1.031 113 S CA 0.554 58.848 58.200 0.157 0.000 0.982 113 S CB -0.944 62.377 63.200 0.201 0.000 0.853 113 S HN -0.005 nan 8.310 nan 0.000 0.458 114 I N 1.278 121.852 120.570 0.007 0.000 2.286 114 I HA -0.113 4.111 4.170 0.090 0.000 0.248 114 I C 2.404 178.454 176.117 -0.111 0.000 1.115 114 I CA 1.330 62.548 61.300 -0.137 0.000 1.392 114 I CB -0.511 37.232 38.000 -0.429 0.000 1.065 114 I HN 0.403 nan 8.210 nan 0.000 0.418 115 A N 1.158 123.948 122.820 -0.050 0.000 1.908 115 A HA -0.213 4.161 4.320 0.090 0.000 0.218 115 A C 2.231 179.869 177.584 0.091 0.000 1.181 115 A CA 1.912 53.953 52.037 0.006 0.000 0.627 115 A CB -0.936 18.118 19.000 0.089 0.000 0.818 115 A HN 0.540 nan 8.150 nan 0.000 0.445 116 I N -0.990 119.615 120.570 0.058 0.000 2.127 116 I HA -0.296 3.928 4.170 0.090 0.000 0.241 116 I C 2.783 178.833 176.117 -0.112 0.000 1.075 116 I CA 1.723 63.035 61.300 0.019 0.000 1.334 116 I CB -0.338 37.624 38.000 -0.063 0.000 1.040 116 I HN 0.395 nan 8.210 nan 0.000 0.405 117 M N 0.976 120.368 119.600 -0.346 0.000 2.082 117 M HA -0.234 4.300 4.480 0.090 0.000 0.258 117 M C 2.371 178.570 176.300 -0.167 0.000 1.069 117 M CA 2.101 57.070 55.300 -0.551 0.000 1.102 117 M CB -0.690 31.407 32.600 -0.839 0.000 1.336 117 M HN 0.211 nan 8.290 nan 0.000 0.404 118 L N -1.167 119.986 121.223 -0.116 0.000 2.083 118 L HA -0.271 4.122 4.340 0.090 0.000 0.209 118 L C 2.640 179.446 176.870 -0.107 0.000 1.083 118 L CA 1.077 55.865 54.840 -0.086 0.000 0.752 118 L CB -1.180 40.802 42.059 -0.129 0.000 0.899 118 L HN 0.400 nan 8.230 nan 0.000 0.433 119 H N 0.433 119.461 119.070 -0.070 0.000 2.319 119 H HA -0.178 4.426 4.556 0.081 0.000 0.299 119 H C 2.165 177.459 175.328 -0.057 0.000 1.092 119 H CA 1.902 57.917 56.048 -0.055 0.000 1.302 119 H CB 0.069 29.810 29.762 -0.035 0.000 1.373 119 H HN 0.489 nan 8.280 nan 0.000 0.497 120 E N 0.097 120.309 120.200 0.021 0.000 2.152 120 E HA -0.104 4.300 4.350 0.090 0.000 0.192 120 E C 2.311 178.989 176.600 0.130 0.000 0.983 120 E CA 0.305 56.668 56.400 -0.063 0.000 0.818 120 E CB -0.025 29.402 29.700 -0.455 0.000 0.758 120 E HN 0.131 nan 8.360 nan 0.000 0.467 121 L N 1.260 122.608 121.223 0.209 0.000 2.056 121 L HA -0.127 4.267 4.340 0.090 0.000 0.207 121 L C 2.029 178.944 176.870 0.075 0.000 1.078 121 L CA 1.491 56.471 54.840 0.232 0.000 0.749 121 L CB -0.190 41.966 42.059 0.162 0.000 0.901 121 L HN 0.075 nan 8.230 nan 0.000 0.433 122 I N -0.631 119.948 120.570 0.016 0.000 2.226 122 I HA -0.302 3.922 4.170 0.090 0.000 0.245 122 I C 2.422 178.521 176.117 -0.029 0.000 1.100 122 I CA 1.292 62.575 61.300 -0.029 0.000 1.374 122 I CB -0.382 37.568 38.000 -0.084 0.000 1.057 122 I HN 0.258 nan 8.210 nan 0.000 0.413 123 K N 0.673 121.051 120.400 -0.037 0.000 2.063 123 K HA -0.207 4.167 4.320 0.090 0.000 0.208 123 K C 2.173 178.687 176.600 -0.144 0.000 1.048 123 K CA 1.360 57.576 56.287 -0.118 0.000 0.928 123 K CB -0.340 32.117 32.500 -0.071 0.000 0.713 123 K HN 0.311 nan 8.250 nan 0.000 0.442 124 L N 1.410 122.642 121.223 0.016 0.000 1.989 124 L HA -0.229 4.165 4.340 0.090 0.000 0.211 124 L C 2.118 179.014 176.870 0.044 0.000 1.071 124 L CA 1.433 56.312 54.840 0.065 0.000 0.749 124 L CB -0.242 41.894 42.059 0.127 0.000 0.890 124 L HN 0.160 nan 8.230 nan 0.000 0.431 125 L N -1.170 120.064 121.223 0.018 0.000 2.079 125 L HA -0.268 4.126 4.340 0.090 0.000 0.210 125 L C 2.558 179.449 176.870 0.034 0.000 1.081 125 L CA 1.693 56.553 54.840 0.034 0.000 0.752 125 L CB -0.896 41.174 42.059 0.018 0.000 0.896 125 L HN 0.429 nan 8.230 nan 0.000 0.433 126 Y N 0.402 120.620 120.300 -0.137 0.000 2.163 126 Y HA -0.274 4.330 4.550 0.090 0.000 0.288 126 Y C 2.583 178.393 175.900 -0.151 0.000 1.136 126 Y CA 1.830 59.822 58.100 -0.179 0.000 1.147 126 Y CB -0.407 37.880 38.460 -0.288 0.000 0.987 126 Y HN 0.157 nan 8.280 nan 0.000 0.509 127 H N -0.437 118.400 119.070 -0.388 0.000 2.421 127 H HA -0.043 4.567 4.556 0.089 0.000 0.298 127 H C 2.073 177.299 175.328 -0.170 0.000 1.087 127 H CA 0.780 56.537 56.048 -0.486 0.000 1.330 127 H CB -0.022 29.313 29.762 -0.711 0.000 1.388 127 H HN 0.483 nan 8.280 nan 0.000 0.526 128 A N -0.190 122.705 122.820 0.125 0.000 2.208 128 A HA 0.111 4.485 4.320 0.090 0.000 0.209 128 A C 1.095 178.731 177.584 0.086 0.000 1.161 128 A CA 0.925 53.100 52.037 0.229 0.000 0.782 128 A CB -1.192 18.030 19.000 0.370 0.000 0.816 128 A HN 0.795 nan 8.150 nan 0.000 0.477 129 H N -2.241 116.815 119.070 -0.023 0.000 2.791 129 H HA -0.190 4.420 4.556 0.090 0.000 0.302 129 H C 0.572 175.909 175.328 0.015 0.000 1.198 129 H CA 0.109 56.138 56.048 -0.032 0.000 1.145 129 H CB -3.066 26.680 29.762 -0.028 0.000 1.385 129 H HN 0.703 nan 8.280 nan 0.000 0.409 130 C N 1.430 120.750 119.300 0.034 0.000 2.689 130 C HA 0.638 5.152 4.460 0.090 0.000 0.409 130 C C 1.356 176.353 174.990 0.012 0.000 1.293 130 C CA 0.530 59.568 59.018 0.033 0.000 2.136 130 C CB 0.843 28.608 27.740 0.042 0.000 2.719 130 C HN 1.622 nan 8.230 nan 0.000 0.644 131 S N 0.130 115.828 115.700 -0.003 0.000 2.564 131 S HA 0.690 5.214 4.470 0.090 0.000 0.274 131 S C -0.038 174.540 174.600 -0.036 0.000 1.124 131 S CA 0.139 58.332 58.200 -0.012 0.000 0.869 131 S CB 1.346 64.543 63.200 -0.005 0.000 1.105 131 S HN 2.320 nan 8.310 nan 0.000 0.472 132 G N 0.453 109.234 108.800 -0.032 0.000 2.323 132 G HA2 -0.167 3.847 3.960 0.090 0.000 0.292 132 G HA3 -0.167 3.847 3.960 0.090 0.000 0.292 132 G C -0.082 174.768 174.900 -0.084 0.000 1.040 132 G CA 0.168 45.241 45.100 -0.046 0.000 0.942 132 G HN 1.190 nan 8.290 nan 0.000 0.506 133 V N 0.134 120.012 119.914 -0.060 0.000 2.686 133 V HA 0.660 4.834 4.120 0.090 0.000 0.295 133 V C 0.812 176.896 176.094 -0.016 0.000 1.057 133 V CA 0.154 62.412 62.300 -0.070 0.000 1.012 133 V CB 1.794 33.598 31.823 -0.032 0.000 1.006 133 V HN 0.387 nan 8.190 nan 0.000 0.477 134 T N 5.598 120.166 114.554 0.023 0.000 2.824 134 T HA 0.669 5.073 4.350 0.090 0.000 0.282 134 T C -0.738 174.063 174.700 0.169 0.000 0.993 134 T CA -0.351 61.834 62.100 0.142 0.000 0.967 134 T CB 1.225 70.298 68.868 0.342 0.000 0.960 134 T HN 0.249 nan 8.240 nan 0.000 0.441 135 L N 3.782 125.086 121.223 0.135 0.000 2.322 135 L HA 0.661 5.055 4.340 0.090 0.000 0.281 135 L C -0.525 176.511 176.870 0.276 0.000 1.014 135 L CA -0.353 54.607 54.840 0.201 0.000 0.815 135 L CB 1.338 43.505 42.059 0.178 0.000 1.247 135 L HN 0.599 nan 8.230 nan 0.000 0.421 136 I N 2.888 123.583 120.570 0.208 0.000 2.512 136 I HA 0.409 4.633 4.170 0.090 0.000 0.287 136 I C -0.387 175.634 176.117 -0.161 0.000 1.069 136 I CA -0.681 60.658 61.300 0.066 0.000 1.056 136 I CB 2.018 40.006 38.000 -0.021 0.000 1.229 136 I HN 0.555 nan 8.210 nan 0.000 0.429 137 R N 7.445 127.685 120.500 -0.433 0.000 2.265 137 R HA 0.641 5.034 4.340 0.090 0.000 0.314 137 R C -0.847 175.271 176.300 -0.304 0.000 1.053 137 R CA -0.335 55.437 56.100 -0.546 0.000 0.931 137 R CB 0.853 30.584 30.300 -0.950 0.000 1.024 137 R HN 0.722 nan 8.270 nan 0.000 0.457 138 I N 0.976 121.393 120.570 -0.256 0.000 2.562 138 I HA 0.907 5.131 4.170 0.090 0.000 0.301 138 I C -0.025 176.000 176.117 -0.154 0.000 1.003 138 I CA -0.674 60.510 61.300 -0.194 0.000 1.127 138 I CB 2.375 40.249 38.000 -0.209 0.000 1.304 138 I HN 0.773 nan 8.210 nan 0.000 0.446 139 G N 2.523 111.252 108.800 -0.119 0.000 2.325 139 G HA2 0.485 4.499 3.960 0.090 0.000 0.295 139 G HA3 0.485 4.499 3.960 0.090 0.000 0.295 139 G C -1.000 173.855 174.900 -0.074 0.000 1.274 139 G CA -0.080 44.966 45.100 -0.090 0.000 0.857 139 G HN 0.910 nan 8.290 nan 0.000 0.499 140 T N -2.124 112.399 114.554 -0.051 0.000 2.938 140 T HA 0.894 5.298 4.350 0.090 0.000 0.285 140 T C 0.148 174.835 174.700 -0.022 0.000 1.028 140 T CA 0.324 62.402 62.100 -0.038 0.000 1.005 140 T CB 1.570 70.426 68.868 -0.019 0.000 1.157 140 T HN 2.247 nan 8.240 nan 0.000 0.550 141 S N -1.252 114.440 115.700 -0.013 0.000 2.615 141 S HA 0.671 5.195 4.470 0.090 0.000 0.268 141 S C -0.396 174.211 174.600 0.011 0.000 1.146 141 S CA -0.826 57.375 58.200 0.002 0.000 0.818 141 S CB 0.857 64.047 63.200 -0.017 0.000 1.111 141 S HN 1.371 nan 8.310 nan 0.000 0.465 142 G N 0.026 108.841 108.800 0.025 0.000 2.319 142 G HA2 0.583 4.597 3.960 0.090 0.000 0.308 142 G HA3 0.583 4.597 3.960 0.090 0.000 0.308 142 G C 0.336 175.238 174.900 0.004 0.000 1.117 142 G CA -0.268 44.846 45.100 0.023 0.000 0.903 142 G HN 1.037 nan 8.290 nan 0.000 0.436 143 G N 0.533 109.330 108.800 -0.005 0.000 2.507 143 G HA2 0.531 4.545 3.960 0.090 0.000 0.271 143 G HA3 0.531 4.545 3.960 0.090 0.000 0.271 143 G C -0.325 174.577 174.900 0.004 0.000 1.189 143 G CA -0.619 44.475 45.100 -0.009 0.000 0.859 143 G HN 0.679 nan 8.290 nan 0.000 0.542 144 I N 0.754 121.339 120.570 0.025 0.000 2.468 144 I HA 0.423 4.647 4.170 0.090 0.000 0.285 144 I C 0.878 177.082 176.117 0.145 0.000 1.039 144 I CA -0.283 61.052 61.300 0.059 0.000 1.074 144 I CB 1.797 39.839 38.000 0.070 0.000 1.228 144 I HN 0.883 nan 8.210 nan 0.000 0.436 145 G N 5.500 114.317 108.800 0.030 0.000 2.160 145 G HA2 -0.218 3.796 3.960 0.090 0.000 0.251 145 G HA3 -0.218 3.796 3.960 0.090 0.000 0.251 145 G C -0.309 174.632 174.900 0.069 0.000 1.008 145 G CA -0.003 45.079 45.100 -0.029 0.000 0.724 145 G HN 0.492 nan 8.290 nan 0.000 0.514 146 L N -0.553 120.694 121.223 0.039 0.000 2.388 146 L HA 0.524 4.917 4.340 0.090 0.000 0.264 146 L C 0.029 176.891 176.870 -0.015 0.000 0.998 146 L CA -1.387 53.464 54.840 0.018 0.000 0.817 146 L CB 1.579 43.644 42.059 0.010 0.000 1.338 146 L HN -0.080 nan 8.230 nan 0.000 0.414 147 E N 1.994 122.181 120.200 -0.023 0.000 2.413 147 E HA 0.142 4.546 4.350 0.090 0.000 0.263 147 E C -2.278 174.271 176.600 -0.086 0.000 1.015 147 E CA -1.618 54.761 56.400 -0.034 0.000 0.916 147 E CB 0.173 29.860 29.700 -0.021 0.000 0.947 147 E HN 0.212 nan 8.360 nan 0.000 0.440 148 P HA -0.008 nan 4.420 nan 0.000 0.265 148 P C 0.754 177.738 177.300 -0.526 0.000 1.187 148 P CA 1.066 64.071 63.100 -0.157 0.000 0.766 148 P CB 0.455 32.183 31.700 0.047 0.000 0.820 149 G N 1.153 109.416 108.800 -0.895 0.000 2.217 149 G HA2 -0.235 3.779 3.960 0.090 0.000 0.246 149 G HA3 -0.235 3.779 3.960 0.090 0.000 0.246 149 G C 0.338 174.901 174.900 -0.562 0.000 0.990 149 G CA -0.024 44.249 45.100 -1.378 0.000 0.627 149 G HN 0.585 nan 8.290 nan 0.000 0.522 150 S N 0.078 115.588 115.700 -0.318 0.000 2.549 150 S HA 0.461 4.985 4.470 0.090 0.000 0.283 150 S C 0.562 175.075 174.600 -0.146 0.000 1.320 150 S CA -0.102 58.009 58.200 -0.147 0.000 1.058 150 S CB 2.013 65.165 63.200 -0.079 0.000 0.882 150 S HN 0.669 nan 8.310 nan 0.000 0.498 151 V N 4.260 124.130 119.914 -0.073 0.000 2.439 151 V HA 0.294 4.468 4.120 0.090 0.000 0.282 151 V C -0.018 176.062 176.094 -0.023 0.000 1.039 151 V CA -0.537 61.718 62.300 -0.073 0.000 0.913 151 V CB 1.478 33.281 31.823 -0.034 0.000 0.983 151 V HN 0.651 nan 8.190 nan 0.000 0.460 152 V N 6.686 126.574 119.914 -0.044 0.000 2.398 152 V HA 0.450 4.624 4.120 0.090 0.000 0.286 152 V C -0.020 176.055 176.094 -0.030 0.000 1.026 152 V CA -0.423 61.856 62.300 -0.035 0.000 0.868 152 V CB 1.614 33.409 31.823 -0.047 0.000 0.982 152 V HN 0.651 nan 8.190 nan 0.000 0.443 153 I N 3.929 124.487 120.570 -0.020 0.000 2.304 153 I HA 0.228 4.452 4.170 0.090 0.000 0.291 153 I C 0.609 176.709 176.117 -0.028 0.000 1.018 153 I CA -0.028 61.258 61.300 -0.023 0.000 1.260 153 I CB 1.312 39.303 38.000 -0.015 0.000 1.390 153 I HN 0.533 nan 8.210 nan 0.000 0.475 154 T N 6.437 120.974 114.554 -0.027 0.000 2.799 154 T HA 0.093 4.497 4.350 0.090 0.000 0.296 154 T C 1.153 175.841 174.700 -0.019 0.000 0.947 154 T CA -0.122 61.964 62.100 -0.024 0.000 1.141 154 T CB 1.038 69.898 68.868 -0.012 0.000 0.891 154 T HN 0.585 nan 8.240 nan 0.000 0.533 155 R N 2.559 123.043 120.500 -0.027 0.000 2.057 155 R HA 0.071 4.465 4.340 0.090 0.000 0.224 155 R C 0.234 176.523 176.300 -0.017 0.000 1.136 155 R CA 0.951 57.037 56.100 -0.024 0.000 0.968 155 R CB 0.319 30.600 30.300 -0.033 0.000 0.863 155 R HN 0.645 nan 8.270 nan 0.000 0.433 156 Q N -0.320 119.470 119.800 -0.017 0.000 2.323 156 Q HA 0.464 4.857 4.340 0.090 0.000 0.271 156 Q C -1.638 174.364 176.000 0.003 0.000 1.048 156 Q CA -0.761 55.040 55.803 -0.004 0.000 0.792 156 Q CB 2.352 31.089 28.738 -0.001 0.000 1.280 156 Q HN 0.313 nan 8.270 nan 0.000 0.441 157 A N 2.327 125.155 122.820 0.015 0.000 2.354 157 A HA 0.499 4.873 4.320 0.090 0.000 0.281 157 A C -0.456 177.155 177.584 0.046 0.000 1.174 157 A CA -0.237 51.815 52.037 0.024 0.000 0.828 157 A CB 0.475 19.488 19.000 0.021 0.000 1.099 157 A HN 0.484 nan 8.150 nan 0.000 0.516 158 V N 3.359 123.308 119.914 0.058 0.000 2.815 158 V HA 0.366 4.540 4.120 0.090 0.000 0.314 158 V C -0.284 175.886 176.094 0.127 0.000 1.064 158 V CA -0.550 61.806 62.300 0.093 0.000 0.952 158 V CB 2.079 33.957 31.823 0.093 0.000 1.020 158 V HN 1.113 nan 8.190 nan 0.000 0.439 159 D N 4.864 125.348 120.400 0.141 0.000 2.411 159 D HA 0.280 4.974 4.640 0.090 0.000 0.251 159 D C -2.173 174.224 176.300 0.162 0.000 1.201 159 D CA -2.054 52.030 54.000 0.139 0.000 0.996 159 D CB 0.596 41.461 40.800 0.107 0.000 1.101 159 D HN 0.208 nan 8.370 nan 0.000 0.504 160 P HA 0.056 nan 4.420 nan 0.000 0.231 160 P C 0.318 177.620 177.300 0.003 0.000 1.158 160 P CA 0.599 63.805 63.100 0.176 0.000 0.763 160 P CB 0.017 31.791 31.700 0.123 0.000 0.805 161 C N -2.208 117.020 119.300 -0.119 0.000 2.780 161 C HA 0.345 4.859 4.460 0.090 0.000 0.287 161 C C 0.898 175.666 174.990 -0.371 0.000 1.288 161 C CA -0.229 58.549 59.018 -0.401 0.000 1.713 161 C CB -2.195 25.422 27.740 -0.205 0.000 1.955 161 C HN 0.317 nan 8.230 nan 0.000 0.613 162 F N -0.383 119.592 119.950 0.042 0.000 2.840 162 F HA -0.202 4.377 4.527 0.087 0.000 0.310 162 F C 0.672 176.478 175.800 0.009 0.000 0.688 162 F CA 0.237 58.242 58.000 0.009 0.000 1.286 162 F CB -1.768 37.226 39.000 -0.010 0.000 1.612 162 F HN 0.312 nan 8.300 nan 0.000 0.335 163 K N 2.081 122.570 120.400 0.149 0.000 2.172 163 K HA 0.287 4.661 4.320 0.090 0.000 0.276 163 K C -2.250 174.402 176.600 0.087 0.000 1.013 163 K CA -1.615 54.728 56.287 0.092 0.000 0.913 163 K CB 0.836 33.365 32.500 0.049 0.000 1.055 163 K HN -0.263 nan 8.250 nan 0.000 0.461 164 P HA 0.113 nan 4.420 nan 0.000 0.220 164 P C -1.290 176.047 177.300 0.062 0.000 1.778 164 P CA 0.097 63.232 63.100 0.058 0.000 0.912 164 P CB 0.005 31.727 31.700 0.036 0.000 1.861 165 E N 0.210 120.458 120.200 0.081 0.000 2.317 165 E HA 0.544 4.948 4.350 0.090 0.000 0.270 165 E C -1.445 175.250 176.600 0.159 0.000 0.885 165 E CA -0.874 55.578 56.400 0.088 0.000 0.760 165 E CB 2.088 31.813 29.700 0.042 0.000 1.227 165 E HN 0.056 nan 8.360 nan 0.000 0.434 166 F N 2.046 121.996 119.950 -0.000 0.000 2.493 166 F HA 0.292 4.842 4.527 0.038 0.000 0.329 166 F C -0.547 175.252 175.800 -0.001 0.000 1.126 166 F CA -0.540 57.461 58.000 0.001 0.000 0.937 166 F CB 1.229 40.228 39.000 -0.002 0.000 1.146 166 F HN 0.360 nan 8.300 nan 0.000 0.442 167 E N 6.606 126.375 120.200 -0.719 0.000 2.191 167 E HA 0.377 4.781 4.350 0.090 0.000 0.278 167 E C -1.588 174.546 176.600 -0.776 0.000 0.972 167 E CA -0.506 55.567 56.400 -0.545 0.000 0.804 167 E CB 1.614 31.136 29.700 -0.298 0.000 1.110 167 E HN 0.861 nan 8.360 nan 0.000 0.394 168 Q N 2.783 122.330 119.800 -0.422 0.000 2.416 168 Q HA 0.450 4.844 4.340 0.090 0.000 0.281 168 Q C -1.207 174.718 176.000 -0.124 0.000 1.067 168 Q CA -0.988 54.656 55.803 -0.265 0.000 0.809 168 Q CB 1.152 29.796 28.738 -0.157 0.000 1.418 168 Q HN 0.401 nan 8.270 nan 0.000 0.411 169 I N 1.522 122.043 120.570 -0.081 0.000 2.325 169 I HA 0.243 4.467 4.170 0.090 0.000 0.291 169 I C -0.741 175.361 176.117 -0.024 0.000 1.019 169 I CA -0.467 60.804 61.300 -0.049 0.000 1.302 169 I CB 1.749 39.724 38.000 -0.041 0.000 1.401 169 I HN 0.457 nan 8.210 nan 0.000 0.485 170 V N 8.109 128.013 119.914 -0.018 0.000 2.266 170 V HA 0.340 4.514 4.120 0.090 0.000 0.271 170 V C 0.458 176.547 176.094 -0.008 0.000 1.032 170 V CA -0.531 61.766 62.300 -0.006 0.000 0.806 170 V CB 0.348 32.173 31.823 0.004 0.000 1.052 170 V HN 0.737 nan 8.190 nan 0.000 0.449 171 L N 3.790 125.007 121.223 -0.009 0.000 4.447 171 L HA -0.188 4.206 4.340 0.090 0.000 0.400 171 L C 1.229 178.092 176.870 -0.011 0.000 1.110 171 L CA 0.459 55.293 54.840 -0.009 0.000 1.010 171 L CB -1.642 40.413 42.059 -0.006 0.000 2.154 171 L HN 0.962 nan 8.230 nan 0.000 0.685 172 G N -1.131 107.660 108.800 -0.014 0.000 2.175 172 G HA2 -0.224 3.790 3.960 0.090 0.000 0.244 172 G HA3 -0.224 3.790 3.960 0.090 0.000 0.244 172 G C 0.109 174.997 174.900 -0.019 0.000 0.982 172 G CA 0.440 45.530 45.100 -0.016 0.000 0.641 172 G HN 0.175 nan 8.290 nan 0.000 0.527 173 K N 0.381 120.769 120.400 -0.020 0.000 2.259 173 K HA 0.485 4.859 4.320 0.090 0.000 0.252 173 K C 0.352 176.933 176.600 -0.032 0.000 0.936 173 K CA -0.979 55.295 56.287 -0.023 0.000 0.810 173 K CB 2.008 34.497 32.500 -0.017 0.000 1.143 173 K HN 0.456 nan 8.250 nan 0.000 0.427 174 R N 2.019 122.496 120.500 -0.039 0.000 2.442 174 R HA 0.090 4.484 4.340 0.090 0.000 0.291 174 R C -0.789 175.482 176.300 -0.048 0.000 1.069 174 R CA 0.361 56.428 56.100 -0.054 0.000 1.022 174 R CB 0.572 30.837 30.300 -0.058 0.000 0.976 174 R HN 0.548 nan 8.270 nan 0.000 0.443 175 E N 3.419 123.583 120.200 -0.060 0.000 2.199 175 E HA 0.268 4.672 4.350 0.090 0.000 0.265 175 E C -1.275 175.289 176.600 -0.060 0.000 0.882 175 E CA -0.949 55.425 56.400 -0.043 0.000 0.759 175 E CB 2.590 32.277 29.700 -0.022 0.000 1.148 175 E HN 0.347 nan 8.360 nan 0.000 0.412 176 V N 3.871 123.762 119.914 -0.039 0.000 2.417 176 V HA 0.434 4.608 4.120 0.090 0.000 0.291 176 V C -0.120 175.979 176.094 0.008 0.000 1.024 176 V CA -0.641 61.640 62.300 -0.032 0.000 0.861 176 V CB 1.475 33.280 31.823 -0.030 0.000 0.985 176 V HN 0.563 nan 8.190 nan 0.000 0.436 177 R N 2.872 123.401 120.500 0.049 0.000 2.562 177 R HA 0.398 4.792 4.340 0.090 0.000 0.298 177 R C -0.386 175.957 176.300 0.072 0.000 0.961 177 R CA -0.831 55.309 56.100 0.067 0.000 0.881 177 R CB 1.791 32.154 30.300 0.104 0.000 1.159 177 R HN 0.781 nan 8.270 nan 0.000 0.450 178 N N 0.205 118.926 118.700 0.036 0.000 2.492 178 N HA -0.037 4.756 4.740 0.090 0.000 0.260 178 N C 0.252 175.775 175.510 0.023 0.000 1.215 178 N CA 0.206 53.273 53.050 0.027 0.000 0.923 178 N CB 0.793 39.285 38.487 0.007 0.000 1.092 178 N HN 0.615 nan 8.380 nan 0.000 0.448 179 T N -1.492 113.078 114.554 0.027 0.000 3.266 179 T HA 0.227 4.630 4.350 0.090 0.000 0.278 179 T C -0.537 174.160 174.700 -0.005 0.000 1.010 179 T CA -0.751 61.354 62.100 0.009 0.000 0.909 179 T CB -0.353 68.536 68.868 0.036 0.000 1.122 179 T HN 0.333 nan 8.240 nan 0.000 0.536 180 D N 1.948 122.341 120.400 -0.011 0.000 2.455 180 D HA 0.353 5.047 4.640 0.090 0.000 0.241 180 D C 0.282 176.565 176.300 -0.029 0.000 1.138 180 D CA -0.135 53.856 54.000 -0.015 0.000 0.877 180 D CB 0.784 41.575 40.800 -0.016 0.000 1.187 180 D HN 0.260 nan 8.370 nan 0.000 0.451 181 L N 1.339 122.549 121.223 -0.021 0.000 2.454 181 L HA 0.155 4.549 4.340 0.090 0.000 0.256 181 L C 1.056 177.910 176.870 -0.027 0.000 1.136 181 L CA -0.389 54.436 54.840 -0.025 0.000 0.804 181 L CB 0.481 42.540 42.059 0.000 0.000 1.181 181 L HN 0.321 nan 8.230 nan 0.000 0.469 182 D N 0.644 121.027 120.400 -0.030 0.000 2.412 182 D HA -0.087 4.607 4.640 0.090 0.000 0.257 182 D C 0.672 176.965 176.300 -0.012 0.000 1.217 182 D CA 0.027 54.014 54.000 -0.021 0.000 0.897 182 D CB 1.231 42.020 40.800 -0.018 0.000 1.132 182 D HN 0.578 nan 8.370 nan 0.000 0.493 183 E N 3.521 123.716 120.200 -0.007 0.000 2.072 183 E HA -0.229 4.175 4.350 0.090 0.000 0.191 183 E C 2.159 178.762 176.600 0.005 0.000 0.985 183 E CA 2.363 58.760 56.400 -0.004 0.000 0.801 183 E CB -0.330 29.367 29.700 -0.004 0.000 0.750 183 E HN 0.668 nan 8.360 nan 0.000 0.452 184 Q N 0.728 120.537 119.800 0.014 0.000 2.124 184 Q HA -0.006 4.388 4.340 0.090 0.000 0.202 184 Q C 2.370 178.393 176.000 0.039 0.000 0.977 184 Q CA 1.511 57.332 55.803 0.030 0.000 0.850 184 Q CB -0.960 27.801 28.738 0.038 0.000 0.901 184 Q HN 0.485 nan 8.270 nan 0.000 0.429 185 L N 0.562 121.801 121.223 0.026 0.000 2.093 185 L HA -0.118 4.276 4.340 0.090 0.000 0.208 185 L C 2.753 179.605 176.870 -0.029 0.000 1.085 185 L CA 1.725 56.568 54.840 0.005 0.000 0.755 185 L CB -0.161 41.883 42.059 -0.025 0.000 0.904 185 L HN 0.540 nan 8.230 nan 0.000 0.435 186 V N -1.782 118.119 119.914 -0.020 0.000 2.358 186 V HA -0.242 3.932 4.120 0.090 0.000 0.246 186 V C 2.357 178.449 176.094 -0.003 0.000 1.047 186 V CA 1.327 63.614 62.300 -0.023 0.000 1.035 186 V CB -0.446 31.365 31.823 -0.019 0.000 0.658 186 V HN 0.460 nan 8.190 nan 0.000 0.452 187 Q N 0.612 120.419 119.800 0.011 0.000 2.084 187 Q HA -0.232 4.162 4.340 0.090 0.000 0.202 187 Q C 2.258 178.284 176.000 0.043 0.000 0.978 187 Q CA 2.470 58.286 55.803 0.023 0.000 0.844 187 Q CB -0.489 28.264 28.738 0.024 0.000 0.898 187 Q HN 0.930 nan 8.270 nan 0.000 0.426 188 E N -0.063 120.176 120.200 0.066 0.000 2.077 188 E HA -0.173 4.231 4.350 0.090 0.000 0.193 188 E C 1.769 178.447 176.600 0.129 0.000 0.989 188 E CA 0.597 57.070 56.400 0.122 0.000 0.800 188 E CB 0.097 29.919 29.700 0.203 0.000 0.746 188 E HN 0.105 nan 8.360 nan 0.000 0.452 189 L N 0.761 122.018 121.223 0.056 0.000 2.083 189 L HA -0.072 4.322 4.340 0.090 0.000 0.209 189 L C 2.464 179.366 176.870 0.053 0.000 1.083 189 L CA 1.842 56.702 54.840 0.034 0.000 0.752 189 L CB -1.521 40.500 42.059 -0.064 0.000 0.899 189 L HN 0.247 nan 8.230 nan 0.000 0.433 190 A N -0.604 122.237 122.820 0.036 0.000 1.902 190 A HA -0.219 4.155 4.320 0.090 0.000 0.217 190 A C 2.456 180.059 177.584 0.032 0.000 1.181 190 A CA 1.430 53.485 52.037 0.030 0.000 0.623 190 A CB -0.416 18.594 19.000 0.018 0.000 0.818 190 A HN 0.347 nan 8.150 nan 0.000 0.443 191 R N -1.161 119.365 120.500 0.044 0.000 2.092 191 R HA -0.118 4.276 4.340 0.090 0.000 0.231 191 R C 2.239 178.565 176.300 0.044 0.000 1.119 191 R CA 1.398 57.522 56.100 0.040 0.000 0.970 191 R CB -0.693 29.637 30.300 0.051 0.000 0.864 191 R HN 0.614 nan 8.270 nan 0.000 0.440 192 C N -0.517 118.830 119.300 0.078 0.000 2.429 192 C HA -0.080 4.434 4.460 0.090 0.000 0.277 192 C C 3.003 178.018 174.990 0.041 0.000 1.262 192 C CA 1.044 60.115 59.018 0.089 0.000 1.733 192 C CB -0.661 27.182 27.740 0.172 0.000 2.010 192 C HN 0.517 nan 8.230 nan 0.000 0.483 193 S N 0.303 116.020 115.700 0.029 0.000 2.383 193 S HA -0.079 4.445 4.470 0.090 0.000 0.227 193 S C 2.023 176.552 174.600 -0.118 0.000 1.026 193 S CA 1.391 59.562 58.200 -0.048 0.000 0.981 193 S CB -0.278 62.927 63.200 0.008 0.000 0.818 193 S HN 0.607 nan 8.310 nan 0.000 0.472 194 A N 1.081 123.866 122.820 -0.059 0.000 1.933 194 A HA -0.110 4.264 4.320 0.090 0.000 0.218 194 A C 1.950 179.495 177.584 -0.065 0.000 1.175 194 A CA 1.668 53.669 52.037 -0.061 0.000 0.628 194 A CB -0.656 18.328 19.000 -0.027 0.000 0.814 194 A HN 0.694 nan 8.150 nan 0.000 0.444 195 E N -0.351 119.823 120.200 -0.043 0.000 2.150 195 E HA -0.113 4.291 4.350 0.090 0.000 0.193 195 E C 1.899 178.465 176.600 -0.057 0.000 0.985 195 E CA 0.917 57.297 56.400 -0.034 0.000 0.814 195 E CB -0.221 29.475 29.700 -0.008 0.000 0.752 195 E HN 0.636 nan 8.360 nan 0.000 0.466 196 L N -0.336 120.830 121.223 -0.095 0.000 2.072 196 L HA -0.017 4.377 4.340 0.090 0.000 0.205 196 L C 1.562 178.331 176.870 -0.168 0.000 1.079 196 L CA 0.777 55.537 54.840 -0.133 0.000 0.752 196 L CB -0.486 41.447 42.059 -0.210 0.000 0.906 196 L HN 0.313 nan 8.230 nan 0.000 0.436 197 G N 0.445 109.114 108.800 -0.217 0.000 2.305 197 G HA2 -0.293 3.721 3.960 0.090 0.000 0.287 197 G HA3 -0.293 3.721 3.960 0.090 0.000 0.287 197 G C 0.496 175.276 174.900 -0.201 0.000 1.036 197 G CA 0.745 45.736 45.100 -0.182 0.000 0.887 197 G HN 0.542 nan 8.290 nan 0.000 0.505 198 E N -1.606 118.365 120.200 -0.383 0.000 2.465 198 E HA 0.396 4.799 4.350 0.090 0.000 0.209 198 E C 0.429 176.978 176.600 -0.085 0.000 0.951 198 E CA 0.477 56.736 56.400 -0.234 0.000 0.997 198 E CB 0.554 30.167 29.700 -0.145 0.000 1.025 198 E HN 0.848 nan 8.360 nan 0.000 0.500 199 F N -1.292 118.664 119.950 0.011 0.000 2.725 199 F HA 0.477 5.059 4.527 0.091 0.000 0.309 199 F C -3.121 172.670 175.800 -0.016 0.000 1.132 199 F CA -2.858 55.141 58.000 -0.002 0.000 0.957 199 F CB 0.147 39.142 39.000 -0.007 0.000 1.286 199 F HN -0.320 nan 8.300 nan 0.000 0.440 200 P HA 0.354 nan 4.420 nan 0.000 0.271 200 P C -0.900 176.505 177.300 0.176 0.000 1.220 200 P CA -0.008 63.163 63.100 0.118 0.000 0.768 200 P CB 1.207 32.944 31.700 0.061 0.000 0.848 201 T N 1.785 116.406 114.554 0.112 0.000 2.928 201 T HA 0.494 4.898 4.350 0.090 0.000 0.296 201 T C -0.476 174.249 174.700 0.043 0.000 1.000 201 T CA -0.571 61.593 62.100 0.107 0.000 0.989 201 T CB 1.261 70.214 68.868 0.141 0.000 1.005 201 T HN 0.331 nan 8.240 nan 0.000 0.442 202 V N 1.014 120.941 119.914 0.021 0.000 2.864 202 V HA 0.877 5.051 4.120 0.090 0.000 0.314 202 V C -0.567 175.519 176.094 -0.015 0.000 1.073 202 V CA -0.877 61.422 62.300 -0.002 0.000 0.956 202 V CB 1.896 33.710 31.823 -0.014 0.000 1.023 202 V HN 0.598 nan 8.190 nan 0.000 0.435 203 V N 4.004 123.904 119.914 -0.023 0.000 2.432 203 V HA 0.853 5.027 4.120 0.090 0.000 0.271 203 V C 0.926 176.986 176.094 -0.056 0.000 1.046 203 V CA 1.002 63.282 62.300 -0.033 0.000 0.945 203 V CB 0.476 32.283 31.823 -0.028 0.000 0.992 203 V HN 1.410 nan 8.190 nan 0.000 0.471 204 G N 3.722 112.484 108.800 -0.064 0.000 2.682 204 G HA2 0.452 4.465 3.960 0.090 0.000 0.290 204 G HA3 0.452 4.465 3.960 0.090 0.000 0.290 204 G C -1.308 173.541 174.900 -0.084 0.000 1.425 204 G CA -0.847 44.196 45.100 -0.095 0.000 0.807 204 G HN 0.478 nan 8.290 nan 0.000 0.482 205 N N -0.266 118.371 118.700 -0.105 0.000 2.493 205 N HA 0.623 5.417 4.740 0.090 0.000 0.275 205 N C -0.503 174.964 175.510 -0.073 0.000 1.186 205 N CA 0.103 53.105 53.050 -0.079 0.000 0.978 205 N CB 1.495 39.931 38.487 -0.085 0.000 1.184 205 N HN 0.348 nan 8.380 nan 0.000 0.487 206 T N 1.099 115.630 114.554 -0.040 0.000 2.809 206 T HA 0.313 4.717 4.350 0.090 0.000 0.284 206 T C 0.027 174.728 174.700 0.001 0.000 0.992 206 T CA -0.509 61.575 62.100 -0.027 0.000 0.957 206 T CB 0.853 69.709 68.868 -0.021 0.000 0.942 206 T HN 0.291 nan 8.240 nan 0.000 0.439 207 M N 3.491 123.097 119.600 0.009 0.000 2.146 207 M HA 0.443 4.977 4.480 0.090 0.000 0.357 207 M C -0.472 175.868 176.300 0.065 0.000 1.261 207 M CA -0.464 54.871 55.300 0.059 0.000 1.106 207 M CB 0.152 32.799 32.600 0.078 0.000 1.612 207 M HN 0.753 nan 8.290 nan 0.000 0.470 208 C N 5.816 125.165 119.300 0.081 0.000 2.322 208 C HA 0.820 5.334 4.460 0.090 0.000 0.324 208 C C 0.243 175.296 174.990 0.105 0.000 1.284 208 C CA -0.199 58.863 59.018 0.074 0.000 1.606 208 C CB 0.457 28.226 27.740 0.047 0.000 2.251 208 C HN 0.952 nan 8.230 nan 0.000 0.502 209 T N 3.941 118.557 114.554 0.103 0.000 2.918 209 T HA 0.429 4.833 4.350 0.090 0.000 0.286 209 T C 0.722 175.489 174.700 0.112 0.000 1.026 209 T CA -0.794 61.373 62.100 0.112 0.000 1.031 209 T CB 1.337 70.271 68.868 0.109 0.000 1.046 209 T HN 0.663 nan 8.240 nan 0.000 0.479 210 L N 0.204 121.494 121.223 0.111 0.000 2.418 210 L HA 0.265 4.659 4.340 0.090 0.000 0.218 210 L C 0.433 177.371 176.870 0.114 0.000 1.125 210 L CA 0.793 55.700 54.840 0.111 0.000 0.835 210 L CB 0.015 42.135 42.059 0.101 0.000 0.953 210 L HN 0.782 nan 8.230 nan 0.000 0.454 211 D N -2.295 118.176 120.400 0.119 0.000 2.780 211 D HA 0.118 4.812 4.640 0.090 0.000 0.242 211 D C 0.210 176.607 176.300 0.162 0.000 1.135 211 D CA -0.574 53.513 54.000 0.144 0.000 0.859 211 D CB 1.642 42.517 40.800 0.124 0.000 1.530 211 D HN -0.029 nan 8.370 nan 0.000 0.493 212 F N 2.648 122.607 119.950 0.014 0.000 2.179 212 F HA 0.060 4.633 4.527 0.076 0.000 0.292 212 F C 0.820 176.547 175.800 -0.123 0.000 1.089 212 F CA 0.998 58.941 58.000 -0.096 0.000 1.295 212 F CB 0.059 38.930 39.000 -0.214 0.000 1.041 212 F HN 0.489 nan 8.300 nan 0.000 0.487 213 Y N 0.680 121.004 120.300 0.039 0.000 2.153 213 Y HA -0.084 4.517 4.550 0.086 0.000 0.289 213 Y C 2.425 178.319 175.900 -0.010 0.000 1.119 213 Y CA 1.853 59.915 58.100 -0.064 0.000 1.116 213 Y CB -0.385 38.121 38.460 0.076 0.000 1.004 213 Y HN 0.032 nan 8.280 nan 0.000 0.501 214 E N -0.983 119.344 120.200 0.212 0.000 2.276 214 E HA -0.008 4.395 4.350 0.090 0.000 0.193 214 E C 2.334 178.991 176.600 0.095 0.000 0.983 214 E CA 0.527 57.050 56.400 0.204 0.000 0.861 214 E CB -0.145 29.663 29.700 0.179 0.000 0.817 214 E HN 0.498 nan 8.360 nan 0.000 0.485 215 G N 1.082 109.919 108.800 0.062 0.000 2.448 215 G HA2 -0.229 3.784 3.960 0.090 0.000 0.218 215 G HA3 -0.229 3.784 3.960 0.090 0.000 0.218 215 G C 1.318 176.229 174.900 0.020 0.000 1.135 215 G CA 0.246 45.365 45.100 0.032 0.000 0.784 215 G HN 0.142 nan 8.290 nan 0.000 0.543 216 Q N -0.281 119.507 119.800 -0.021 0.000 2.220 216 Q HA 0.291 4.685 4.340 0.090 0.000 0.205 216 Q C 1.319 177.312 176.000 -0.011 0.000 0.865 216 Q CA 0.118 55.911 55.803 -0.017 0.000 0.960 216 Q CB 0.720 29.381 28.738 -0.129 0.000 1.097 216 Q HN 0.400 nan 8.270 nan 0.000 0.493 217 G N 2.349 111.126 108.800 -0.039 0.000 2.249 217 G HA2 -0.324 3.690 3.960 0.090 0.000 0.273 217 G HA3 -0.324 3.690 3.960 0.090 0.000 0.273 217 G C -0.046 174.946 174.900 0.153 0.000 1.036 217 G CA 0.158 45.201 45.100 -0.095 0.000 0.824 217 G HN 0.255 nan 8.290 nan 0.000 0.504 218 R N -1.181 119.394 120.500 0.125 0.000 2.707 218 R HA 0.522 4.916 4.340 0.090 0.000 0.270 218 R C 1.412 177.845 176.300 0.220 0.000 1.083 218 R CA -0.257 55.906 56.100 0.105 0.000 1.182 218 R CB 0.413 30.672 30.300 -0.070 0.000 1.084 218 R HN 0.223 nan 8.270 nan 0.000 0.528 219 L N 1.058 122.362 121.223 0.134 0.000 2.693 219 L HA 0.095 4.489 4.340 0.090 0.000 0.235 219 L C 0.253 177.134 176.870 0.017 0.000 1.127 219 L CA 0.120 54.986 54.840 0.043 0.000 0.914 219 L CB 0.034 42.122 42.059 0.049 0.000 1.193 219 L HN 0.689 nan 8.230 nan 0.000 0.502 220 D N -0.944 119.513 120.400 0.094 0.000 2.538 220 D HA 0.140 4.834 4.640 0.090 0.000 0.231 220 D C 0.799 177.078 176.300 -0.035 0.000 1.229 220 D CA -0.160 53.884 54.000 0.074 0.000 0.828 220 D CB 0.134 41.022 40.800 0.147 0.000 1.035 220 D HN 0.014 nan 8.370 nan 0.000 0.495 221 G N -0.217 108.531 108.800 -0.086 0.000 2.588 221 G HA2 0.433 4.447 3.960 0.090 0.000 0.281 221 G HA3 0.433 4.447 3.960 0.090 0.000 0.281 221 G C 0.949 175.693 174.900 -0.259 0.000 1.236 221 G CA -0.277 44.579 45.100 -0.406 0.000 0.969 221 G HN 0.163 nan 8.290 nan 0.000 0.504 222 A N -1.194 121.475 122.820 -0.252 0.000 2.066 222 A HA 0.306 4.679 4.320 0.090 0.000 0.218 222 A C 0.483 178.003 177.584 -0.107 0.000 1.157 222 A CA 0.835 52.783 52.037 -0.149 0.000 0.670 222 A CB -0.225 18.703 19.000 -0.121 0.000 0.804 222 A HN 0.315 nan 8.150 nan 0.000 0.453 223 L N -1.199 119.966 121.223 -0.098 0.000 2.376 223 L HA 0.514 4.908 4.340 0.090 0.000 0.275 223 L C -0.716 176.083 176.870 -0.119 0.000 0.987 223 L CA -0.429 54.362 54.840 -0.081 0.000 0.828 223 L CB 1.010 43.047 42.059 -0.037 0.000 1.249 223 L HN 0.158 nan 8.230 nan 0.000 0.409 224 C N 1.829 121.012 119.300 -0.196 0.000 2.727 224 C HA 0.504 5.018 4.460 0.090 0.000 0.369 224 C C 1.021 175.773 174.990 -0.397 0.000 1.067 224 C CA -0.022 58.739 59.018 -0.428 0.000 1.273 224 C CB 0.905 28.346 27.740 -0.499 0.000 1.778 224 C HN 0.950 nan 8.230 nan 0.000 0.467 225 S N 3.173 118.662 115.700 -0.352 0.000 2.577 225 S HA 0.290 4.814 4.470 0.090 0.000 0.219 225 S C -0.010 174.552 174.600 -0.064 0.000 0.962 225 S CA -0.128 57.991 58.200 -0.134 0.000 0.921 225 S CB -0.314 62.886 63.200 -0.000 0.000 0.789 225 S HN 0.985 nan 8.310 nan 0.000 0.497 226 Y N 0.118 120.409 120.300 -0.016 0.000 2.693 226 Y HA 0.860 5.462 4.550 0.086 0.000 0.331 226 Y C 0.080 175.977 175.900 -0.004 0.000 1.092 226 Y CA -0.946 57.147 58.100 -0.013 0.000 1.131 226 Y CB 0.411 38.856 38.460 -0.024 0.000 1.318 226 Y HN 0.062 nan 8.280 nan 0.000 0.510 227 T N -3.203 111.498 114.554 0.245 0.000 2.927 227 T HA 0.276 4.680 4.350 0.090 0.000 0.286 227 T C 0.620 175.432 174.700 0.186 0.000 1.040 227 T CA -0.275 61.913 62.100 0.146 0.000 1.010 227 T CB 1.768 70.686 68.868 0.083 0.000 1.177 227 T HN 0.839 nan 8.240 nan 0.000 0.546 228 E N 0.550 120.821 120.200 0.117 0.000 2.118 228 E HA -0.185 4.219 4.350 0.090 0.000 0.195 228 E C 1.886 178.537 176.600 0.085 0.000 0.992 228 E CA 1.641 58.101 56.400 0.101 0.000 0.804 228 E CB -0.268 29.471 29.700 0.065 0.000 0.741 228 E HN 0.611 nan 8.360 nan 0.000 0.458 229 K N 0.922 121.366 120.400 0.073 0.000 2.057 229 K HA -0.140 4.234 4.320 0.090 0.000 0.207 229 K C 1.443 178.083 176.600 0.066 0.000 1.049 229 K CA 2.014 58.336 56.287 0.059 0.000 0.931 229 K CB -0.594 31.934 32.500 0.047 0.000 0.714 229 K HN 0.181 nan 8.250 nan 0.000 0.440 230 D N 0.542 120.992 120.400 0.083 0.000 2.117 230 D HA -0.177 4.517 4.640 0.090 0.000 0.197 230 D C 1.736 178.062 176.300 0.044 0.000 0.987 230 D CA 1.194 55.231 54.000 0.063 0.000 0.829 230 D CB -0.107 40.742 40.800 0.082 0.000 0.961 230 D HN 0.395 nan 8.370 nan 0.000 0.460 231 K N 0.399 120.834 120.400 0.058 0.000 2.057 231 K HA -0.171 4.203 4.320 0.090 0.000 0.207 231 K C 2.027 178.688 176.600 0.102 0.000 1.049 231 K CA 1.023 57.342 56.287 0.054 0.000 0.931 231 K CB 0.188 32.742 32.500 0.090 0.000 0.714 231 K HN -0.096 nan 8.250 nan 0.000 0.440 232 Q N 1.247 121.092 119.800 0.075 0.000 2.050 232 Q HA -0.166 4.227 4.340 0.090 0.000 0.202 232 Q C 1.776 177.811 176.000 0.059 0.000 0.980 232 Q CA 1.622 57.456 55.803 0.051 0.000 0.840 232 Q CB -0.490 28.268 28.738 0.033 0.000 0.898 232 Q HN 0.435 nan 8.270 nan 0.000 0.424 233 D N -0.603 119.843 120.400 0.076 0.000 2.221 233 D HA -0.163 4.531 4.640 0.090 0.000 0.204 233 D C 1.707 178.093 176.300 0.144 0.000 0.982 233 D CA 0.840 54.892 54.000 0.086 0.000 0.857 233 D CB -0.206 40.642 40.800 0.080 0.000 0.934 233 D HN 0.293 nan 8.370 nan 0.000 0.475 234 Y N 1.039 121.355 120.300 0.027 0.000 2.206 234 Y HA 0.017 4.619 4.550 0.086 0.000 0.292 234 Y C 2.103 178.063 175.900 0.100 0.000 1.123 234 Y CA 0.893 59.035 58.100 0.070 0.000 1.142 234 Y CB -0.412 38.050 38.460 0.004 0.000 1.006 234 Y HN -0.126 nan 8.280 nan 0.000 0.518 235 L N -0.088 121.103 121.223 -0.054 0.000 2.046 235 L HA -0.222 4.172 4.340 0.090 0.000 0.208 235 L C 2.586 179.390 176.870 -0.109 0.000 1.077 235 L CA 1.518 56.272 54.840 -0.144 0.000 0.747 235 L CB -0.532 41.503 42.059 -0.039 0.000 0.896 235 L HN 0.154 nan 8.230 nan 0.000 0.432 236 R N -0.044 120.427 120.500 -0.047 0.000 2.075 236 R HA -0.112 4.282 4.340 0.090 0.000 0.232 236 R C 2.445 178.732 176.300 -0.021 0.000 1.126 236 R CA 1.273 57.354 56.100 -0.032 0.000 0.963 236 R CB -0.465 29.821 30.300 -0.024 0.000 0.858 236 R HN 0.344 nan 8.270 nan 0.000 0.435 237 A N 1.421 124.232 122.820 -0.016 0.000 1.902 237 A HA -0.123 4.251 4.320 0.090 0.000 0.217 237 A C 2.390 179.802 177.584 -0.286 0.000 1.181 237 A CA 1.713 53.754 52.037 0.006 0.000 0.623 237 A CB -0.574 18.550 19.000 0.208 0.000 0.818 237 A HN 0.394 nan 8.150 nan 0.000 0.443 238 A N -1.555 120.947 122.820 -0.531 0.000 1.902 238 A HA -0.123 4.251 4.320 0.090 0.000 0.217 238 A C 2.144 179.383 177.584 -0.574 0.000 1.181 238 A CA 1.640 53.050 52.037 -1.046 0.000 0.623 238 A CB -0.848 17.695 19.000 -0.762 0.000 0.818 238 A HN 0.713 nan 8.150 nan 0.000 0.443 239 Y N 0.583 120.655 120.300 -0.379 0.000 2.128 239 Y HA -0.148 4.455 4.550 0.089 0.000 0.284 239 Y C 2.657 178.426 175.900 -0.219 0.000 1.154 239 Y CA 1.606 59.558 58.100 -0.247 0.000 1.149 239 Y CB -0.421 37.940 38.460 -0.164 0.000 0.976 239 Y HN 0.313 nan 8.280 nan 0.000 0.505 240 A N 0.156 122.976 122.820 0.001 0.000 2.024 240 A HA -0.115 4.259 4.320 0.090 0.000 0.220 240 A C 2.138 179.633 177.584 -0.150 0.000 1.164 240 A CA 1.625 53.645 52.037 -0.028 0.000 0.643 240 A CB -1.270 17.736 19.000 0.011 0.000 0.806 240 A HN 0.583 nan 8.150 nan 0.000 0.451 241 A N -2.131 120.521 122.820 -0.281 0.000 2.251 241 A HA 0.437 4.810 4.320 0.090 0.000 0.209 241 A C 1.677 179.099 177.584 -0.270 0.000 1.187 241 A CA 1.110 52.985 52.037 -0.271 0.000 0.823 241 A CB -0.744 18.013 19.000 -0.405 0.000 0.846 241 A HN 1.820 nan 8.150 nan 0.000 0.486 242 G N -0.957 107.641 108.800 -0.336 0.000 2.176 242 G HA2 -0.190 3.824 3.960 0.090 0.000 0.232 242 G HA3 -0.190 3.824 3.960 0.090 0.000 0.232 242 G C 0.092 174.795 174.900 -0.329 0.000 0.986 242 G CA 0.042 44.949 45.100 -0.322 0.000 0.643 242 G HN 0.417 nan 8.290 nan 0.000 0.522 243 I N 0.724 121.077 120.570 -0.362 0.000 2.441 243 I HA 0.396 4.620 4.170 0.090 0.000 0.287 243 I C 1.448 177.412 176.117 -0.255 0.000 1.049 243 I CA -0.551 60.582 61.300 -0.278 0.000 1.381 243 I CB 1.041 38.861 38.000 -0.300 0.000 1.409 243 I HN -0.060 nan 8.210 nan 0.000 0.523 244 R N 3.802 124.203 120.500 -0.164 0.000 2.469 244 R HA 0.236 4.630 4.340 0.090 0.000 0.250 244 R C -0.505 175.766 176.300 -0.049 0.000 0.909 244 R CA -0.010 56.030 56.100 -0.101 0.000 1.050 244 R CB -0.105 30.133 30.300 -0.103 0.000 1.256 244 R HN 0.820 nan 8.270 nan 0.000 0.550 245 N N -0.075 118.592 118.700 -0.056 0.000 2.927 245 N HA 0.310 5.104 4.740 0.090 0.000 0.248 245 N C -1.089 174.407 175.510 -0.023 0.000 1.443 245 N CA -0.631 52.399 53.050 -0.033 0.000 0.870 245 N CB 1.451 39.917 38.487 -0.034 0.000 1.444 245 N HN -0.149 nan 8.380 nan 0.000 0.519 246 I N 0.013 120.582 120.570 -0.002 0.000 2.534 246 I HA 0.413 4.637 4.170 0.090 0.000 0.288 246 I C -0.638 175.499 176.117 0.034 0.000 1.077 246 I CA -0.508 60.804 61.300 0.021 0.000 1.051 246 I CB 2.006 40.025 38.000 0.032 0.000 1.234 246 I HN 0.808 nan 8.210 nan 0.000 0.425 247 E N 5.155 125.378 120.200 0.038 0.000 2.350 247 E HA 0.572 4.976 4.350 0.090 0.000 0.243 247 E C -0.793 175.838 176.600 0.053 0.000 0.959 247 E CA -0.764 55.662 56.400 0.044 0.000 0.883 247 E CB 1.331 31.039 29.700 0.013 0.000 1.820 247 E HN 0.451 nan 8.360 nan 0.000 0.441 248 M N -0.589 119.035 119.600 0.040 0.000 2.410 248 M HA 0.343 4.876 4.480 0.090 0.000 0.376 248 M C -0.336 175.964 176.300 -0.001 0.000 1.051 248 M CA 0.208 55.534 55.300 0.044 0.000 0.949 248 M CB 0.723 33.366 32.600 0.072 0.000 1.577 248 M HN 0.504 nan 8.290 nan 0.000 0.560 249 E N 0.066 120.237 120.200 -0.049 0.000 2.639 249 E HA 0.307 4.711 4.350 0.090 0.000 0.225 249 E C 1.571 178.081 176.600 -0.149 0.000 0.921 249 E CA 0.223 56.538 56.400 -0.141 0.000 1.184 249 E CB 0.486 30.024 29.700 -0.269 0.000 1.160 249 E HN 0.338 nan 8.360 nan 0.000 0.547 250 A N 1.024 123.792 122.820 -0.087 0.000 1.930 250 A HA -0.181 4.193 4.320 0.090 0.000 0.217 250 A C 2.215 179.782 177.584 -0.027 0.000 1.175 250 A CA 1.902 53.916 52.037 -0.038 0.000 0.627 250 A CB -0.668 18.322 19.000 -0.017 0.000 0.815 250 A HN 0.299 nan 8.150 nan 0.000 0.443 251 S N 0.407 116.049 115.700 -0.096 0.000 2.348 251 S HA -0.179 4.344 4.470 0.090 0.000 0.221 251 S C 1.810 176.122 174.600 -0.481 0.000 1.033 251 S CA 1.810 59.906 58.200 -0.173 0.000 1.010 251 S CB -1.456 61.711 63.200 -0.055 0.000 0.891 251 S HN 0.647 nan 8.310 nan 0.000 0.442 252 V N 0.578 120.035 119.914 -0.761 0.000 2.407 252 V HA -0.081 4.093 4.120 0.090 0.000 0.248 252 V C 2.233 178.092 176.094 -0.391 0.000 1.055 252 V CA 1.848 63.610 62.300 -0.897 0.000 1.049 252 V CB -1.648 29.813 31.823 -0.603 0.000 0.662 252 V HN 0.453 nan 8.190 nan 0.000 0.455 253 F N 2.311 122.042 119.950 -0.364 0.000 2.069 253 F HA -0.094 4.481 4.527 0.081 0.000 0.298 253 F C 2.441 178.122 175.800 -0.200 0.000 1.113 253 F CA 1.714 59.561 58.000 -0.256 0.000 1.214 253 F CB -0.778 38.088 39.000 -0.223 0.000 0.978 253 F HN 0.095 nan 8.300 nan 0.000 0.474 254 A N 0.519 123.228 122.820 -0.185 0.000 1.908 254 A HA -0.107 4.267 4.320 0.090 0.000 0.218 254 A C 2.417 179.864 177.584 -0.229 0.000 1.181 254 A CA 2.126 54.026 52.037 -0.228 0.000 0.627 254 A CB -1.658 17.303 19.000 -0.064 0.000 0.818 254 A HN 0.581 nan 8.150 nan 0.000 0.445 255 A N -0.795 121.908 122.820 -0.195 0.000 1.873 255 A HA -0.088 4.286 4.320 0.090 0.000 0.215 255 A C 2.278 179.776 177.584 -0.142 0.000 1.186 255 A CA 1.818 53.789 52.037 -0.110 0.000 0.616 255 A CB -0.497 18.497 19.000 -0.010 0.000 0.823 255 A HN 0.527 nan 8.150 nan 0.000 0.442 256 M N -1.200 118.267 119.600 -0.221 0.000 2.175 256 M HA -0.149 4.385 4.480 0.090 0.000 0.264 256 M C 2.335 178.484 176.300 -0.252 0.000 1.063 256 M CA 1.177 56.339 55.300 -0.229 0.000 1.119 256 M CB -0.509 31.921 32.600 -0.285 0.000 1.377 256 M HN 0.552 nan 8.290 nan 0.000 0.415 257 C N 0.471 119.560 119.300 -0.351 0.000 2.429 257 C HA -0.123 4.390 4.460 0.090 0.000 0.277 257 C C 2.286 177.146 174.990 -0.217 0.000 1.262 257 C CA 1.043 59.859 59.018 -0.337 0.000 1.733 257 C CB -1.593 25.831 27.740 -0.526 0.000 2.010 257 C HN 0.606 nan 8.230 nan 0.000 0.483 258 N N 0.964 119.549 118.700 -0.191 0.000 2.069 258 N HA -0.152 4.642 4.740 0.090 0.000 0.191 258 N C 1.900 177.354 175.510 -0.094 0.000 1.031 258 N CA 1.363 54.341 53.050 -0.119 0.000 0.852 258 N CB -0.221 38.211 38.487 -0.091 0.000 1.018 258 N HN 0.522 nan 8.380 nan 0.000 0.423 259 A N 0.295 123.058 122.820 -0.094 0.000 1.908 259 A HA -0.171 4.202 4.320 0.090 0.000 0.218 259 A C 2.052 179.588 177.584 -0.080 0.000 1.181 259 A CA 1.224 53.217 52.037 -0.073 0.000 0.627 259 A CB -0.672 18.288 19.000 -0.066 0.000 0.818 259 A HN 0.504 nan 8.150 nan 0.000 0.445 260 C N -1.092 118.145 119.300 -0.104 0.000 2.673 260 C HA 0.476 4.990 4.460 0.090 0.000 0.274 260 C C 1.787 176.727 174.990 -0.083 0.000 1.276 260 C CA -0.062 58.897 59.018 -0.098 0.000 1.701 260 C CB -1.208 26.462 27.740 -0.117 0.000 1.836 260 C HN 1.100 nan 8.230 nan 0.000 0.596 261 G N 1.370 110.122 108.800 -0.081 0.000 2.221 261 G HA2 -0.245 3.769 3.960 0.090 0.000 0.265 261 G HA3 -0.245 3.769 3.960 0.090 0.000 0.265 261 G C -0.144 174.717 174.900 -0.066 0.000 1.041 261 G CA -0.005 45.056 45.100 -0.064 0.000 0.807 261 G HN 0.569 nan 8.290 nan 0.000 0.502 262 L N -0.013 121.155 121.223 -0.093 0.000 2.325 262 L HA 0.518 4.912 4.340 0.090 0.000 0.279 262 L C 1.118 177.932 176.870 -0.093 0.000 1.054 262 L CA -1.052 53.734 54.840 -0.090 0.000 0.804 262 L CB 0.995 42.984 42.059 -0.117 0.000 1.200 262 L HN 0.065 nan 8.230 nan 0.000 0.436 263 R N 2.649 123.118 120.500 -0.052 0.000 2.248 263 R HA 0.585 4.979 4.340 0.090 0.000 0.328 263 R C -0.505 175.773 176.300 -0.036 0.000 1.067 263 R CA -0.225 55.855 56.100 -0.033 0.000 0.924 263 R CB 0.850 31.157 30.300 0.012 0.000 1.013 263 R HN 0.690 nan 8.270 nan 0.000 0.454 264 A N 1.947 124.727 122.820 -0.066 0.000 2.435 264 A HA 0.839 5.213 4.320 0.090 0.000 0.304 264 A C -1.191 176.414 177.584 0.035 0.000 1.064 264 A CA -0.582 51.428 52.037 -0.045 0.000 0.727 264 A CB 2.060 20.868 19.000 -0.319 0.000 1.284 264 A HN 0.724 nan 8.150 nan 0.000 0.415 265 A N 0.331 123.238 122.820 0.145 0.000 2.527 265 A HA 0.813 5.186 4.320 0.090 0.000 0.293 265 A C -1.315 176.358 177.584 0.149 0.000 1.117 265 A CA -0.553 51.538 52.037 0.091 0.000 0.723 265 A CB 1.556 20.521 19.000 -0.058 0.000 1.313 265 A HN 1.426 nan 8.150 nan 0.000 0.411 266 V N 0.777 120.719 119.914 0.047 0.000 2.531 266 V HA 0.554 4.727 4.120 0.090 0.000 0.301 266 V C -0.898 175.157 176.094 -0.064 0.000 1.034 266 V CA -0.453 61.822 62.300 -0.043 0.000 0.865 266 V CB 1.642 33.449 31.823 -0.026 0.000 0.995 266 V HN 0.679 nan 8.190 nan 0.000 0.424 267 V N 3.919 123.776 119.914 -0.095 0.000 2.398 267 V HA 0.399 4.572 4.120 0.090 0.000 0.282 267 V C -0.469 175.571 176.094 -0.091 0.000 1.014 267 V CA -0.305 61.949 62.300 -0.077 0.000 0.838 267 V CB 1.348 33.132 31.823 -0.065 0.000 1.018 267 V HN 0.970 nan 8.190 nan 0.000 0.432 268 C N 4.055 123.305 119.300 -0.083 0.000 2.455 268 C HA 0.673 5.186 4.460 0.090 0.000 0.320 268 C C 0.328 175.258 174.990 -0.101 0.000 1.226 268 C CA -0.740 58.225 59.018 -0.089 0.000 1.569 268 C CB 1.796 29.492 27.740 -0.073 0.000 2.200 268 C HN 0.668 nan 8.230 nan 0.000 0.491 269 V N 4.158 123.998 119.914 -0.123 0.000 2.686 269 V HA 0.590 4.764 4.120 0.090 0.000 0.295 269 V C 0.566 176.587 176.094 -0.122 0.000 1.057 269 V CA 0.276 62.480 62.300 -0.159 0.000 1.012 269 V CB 1.957 33.660 31.823 -0.199 0.000 1.006 269 V HN 1.054 nan 8.190 nan 0.000 0.477 270 T N 4.961 119.426 114.554 -0.148 0.000 2.856 270 T HA 0.435 4.839 4.350 0.090 0.000 0.292 270 T C 0.697 175.336 174.700 -0.102 0.000 0.980 270 T CA -0.581 61.457 62.100 -0.105 0.000 1.091 270 T CB 1.145 69.956 68.868 -0.095 0.000 0.936 270 T HN 0.539 nan 8.240 nan 0.000 0.503 271 L N 2.322 123.537 121.223 -0.013 0.000 2.554 271 L HA 0.432 4.826 4.340 0.090 0.000 0.225 271 L C 0.428 177.346 176.870 0.079 0.000 1.104 271 L CA -0.066 54.816 54.840 0.069 0.000 0.866 271 L CB -0.283 41.825 42.059 0.082 0.000 1.047 271 L HN 0.700 nan 8.230 nan 0.000 0.468 272 L N -4.714 116.528 121.223 0.032 0.000 2.869 272 L HA 0.534 4.928 4.340 0.090 0.000 0.265 272 L C -1.463 175.413 176.870 0.010 0.000 1.011 272 L CA -0.960 53.901 54.840 0.035 0.000 0.913 272 L CB 1.710 43.798 42.059 0.047 0.000 1.490 272 L HN -0.302 nan 8.230 nan 0.000 0.410 273 N N 0.598 119.304 118.700 0.009 0.000 2.546 273 N HA 0.406 5.200 4.740 0.090 0.000 0.238 273 N C 0.283 175.795 175.510 0.002 0.000 0.984 273 N CA -0.523 52.527 53.050 -0.001 0.000 0.935 273 N CB 1.254 39.736 38.487 -0.009 0.000 1.122 273 N HN 0.733 nan 8.380 nan 0.000 0.510 274 R N 2.365 122.867 120.500 0.004 0.000 2.293 274 R HA 0.021 4.415 4.340 0.090 0.000 0.219 274 R C 1.260 177.560 176.300 0.000 0.000 1.091 274 R CA 0.802 56.906 56.100 0.007 0.000 1.004 274 R CB 0.009 30.314 30.300 0.008 0.000 0.865 274 R HN 0.561 nan 8.270 nan 0.000 0.469 275 L N 0.444 121.657 121.223 -0.016 0.000 2.362 275 L HA -0.116 4.277 4.340 0.090 0.000 0.219 275 L C 1.180 178.039 176.870 -0.019 0.000 1.134 275 L CA 1.163 55.984 54.840 -0.031 0.000 0.807 275 L CB -0.123 41.894 42.059 -0.070 0.000 0.927 275 L HN 0.205 nan 8.230 nan 0.000 0.447 276 E N -0.052 120.142 120.200 -0.009 0.000 2.444 276 E HA 0.281 4.685 4.350 0.090 0.000 0.191 276 E C 0.740 177.347 176.600 0.011 0.000 1.041 276 E CA 0.243 56.642 56.400 -0.001 0.000 0.883 276 E CB 0.429 30.129 29.700 0.000 0.000 1.024 276 E HN 0.409 nan 8.360 nan 0.000 0.470 277 G N 1.338 110.147 108.800 0.015 0.000 2.655 277 G HA2 -0.187 3.826 3.960 0.090 0.000 0.680 277 G HA3 -0.187 3.826 3.960 0.090 0.000 0.680 277 G C -0.486 174.431 174.900 0.030 0.000 1.302 277 G CA -0.609 44.506 45.100 0.026 0.000 0.872 277 G HN 0.122 nan 8.290 nan 0.000 0.540 278 D N 0.184 120.606 120.400 0.037 0.000 2.342 278 D HA 0.091 4.785 4.640 0.090 0.000 0.221 278 D C 1.218 177.550 176.300 0.053 0.000 1.101 278 D CA 0.399 54.425 54.000 0.043 0.000 0.837 278 D CB 0.400 41.224 40.800 0.041 0.000 0.938 278 D HN 0.576 nan 8.370 nan 0.000 0.508 279 Q N 1.090 120.918 119.800 0.047 0.000 2.296 279 Q HA 0.178 4.572 4.340 0.090 0.000 0.262 279 Q C -0.214 175.816 176.000 0.049 0.000 0.981 279 Q CA -0.063 55.769 55.803 0.049 0.000 0.905 279 Q CB 0.670 29.432 28.738 0.040 0.000 1.186 279 Q HN 0.123 nan 8.270 nan 0.000 0.399 280 I N 4.381 124.984 120.570 0.055 0.000 2.256 280 I HA 0.034 4.258 4.170 0.090 0.000 0.294 280 I C 0.874 177.017 176.117 0.045 0.000 1.127 280 I CA -0.142 61.192 61.300 0.057 0.000 1.247 280 I CB 0.545 38.584 38.000 0.064 0.000 1.460 280 I HN 0.707 nan 8.210 nan 0.000 0.511 281 S N 1.699 117.423 115.700 0.040 0.000 2.548 281 S HA 0.114 4.638 4.470 0.090 0.000 0.215 281 S C 0.840 175.444 174.600 0.006 0.000 0.976 281 S CA -0.451 57.763 58.200 0.023 0.000 0.908 281 S CB 0.033 63.246 63.200 0.022 0.000 0.781 281 S HN 0.471 nan 8.310 nan 0.000 0.519 282 S N 4.429 120.137 115.700 0.014 0.000 2.549 282 S HA 0.309 4.833 4.470 0.090 0.000 0.286 282 S C -2.297 172.249 174.600 -0.090 0.000 1.314 282 S CA -0.605 57.574 58.200 -0.034 0.000 1.062 282 S CB 0.236 63.423 63.200 -0.020 0.000 0.865 282 S HN 0.383 nan 8.310 nan 0.000 0.498 283 P HA 0.196 nan 4.420 nan 0.000 0.272 283 P C 0.427 177.550 177.300 -0.296 0.000 1.223 283 P CA -0.384 62.552 63.100 -0.274 0.000 0.784 283 P CB 0.284 31.776 31.700 -0.347 0.000 0.923 284 H N -0.412 118.618 119.070 -0.066 0.000 2.357 284 H HA -0.231 4.379 4.556 0.089 0.000 0.296 284 H C 1.464 176.734 175.328 -0.096 0.000 1.108 284 H CA 2.058 58.064 56.048 -0.069 0.000 1.273 284 H CB -1.037 28.698 29.762 -0.045 0.000 1.367 284 H HN 0.343 nan 8.280 nan 0.000 0.498 285 D N 0.834 121.186 120.400 -0.080 0.000 2.144 285 D HA -0.118 4.576 4.640 0.090 0.000 0.199 285 D C 2.241 178.446 176.300 -0.159 0.000 0.984 285 D CA 1.086 55.059 54.000 -0.044 0.000 0.834 285 D CB -0.159 40.613 40.800 -0.047 0.000 0.955 285 D HN 0.335 nan 8.370 nan 0.000 0.465 286 V N 0.718 120.471 119.914 -0.269 0.000 2.307 286 V HA -0.209 3.965 4.120 0.090 0.000 0.245 286 V C 2.807 178.499 176.094 -0.669 0.000 1.045 286 V CA 1.180 63.201 62.300 -0.466 0.000 1.024 286 V CB -0.522 31.004 31.823 -0.496 0.000 0.651 286 V HN 0.253 nan 8.190 nan 0.000 0.449 287 L N 0.277 121.239 121.223 -0.435 0.000 2.042 287 L HA -0.194 4.200 4.340 0.090 0.000 0.210 287 L C 2.711 179.496 176.870 -0.143 0.000 1.076 287 L CA 1.669 56.349 54.840 -0.268 0.000 0.749 287 L CB -0.799 41.207 42.059 -0.088 0.000 0.893 287 L HN 0.369 nan 8.230 nan 0.000 0.432 288 A N 0.149 122.903 122.820 -0.110 0.000 1.972 288 A HA -0.248 4.126 4.320 0.090 0.000 0.219 288 A C 2.186 179.733 177.584 -0.061 0.000 1.169 288 A CA 1.839 53.842 52.037 -0.058 0.000 0.635 288 A CB -0.420 18.561 19.000 -0.032 0.000 0.810 288 A HN 0.527 nan 8.150 nan 0.000 0.446 289 E N -0.701 119.438 120.200 -0.101 0.000 2.028 289 E HA -0.199 4.204 4.350 0.090 0.000 0.191 289 E C 1.763 178.390 176.600 0.045 0.000 0.988 289 E CA 1.541 57.912 56.400 -0.048 0.000 0.799 289 E CB -0.705 28.950 29.700 -0.074 0.000 0.755 289 E HN 0.728 nan 8.360 nan 0.000 0.447 290 Y N 0.044 120.295 120.300 -0.081 0.000 2.151 290 Y HA -0.271 4.332 4.550 0.089 0.000 0.284 290 Y C 2.591 178.404 175.900 -0.146 0.000 1.166 290 Y CA 0.871 58.898 58.100 -0.122 0.000 1.163 290 Y CB -0.177 38.230 38.460 -0.088 0.000 0.974 290 Y HN 0.216 nan 8.280 nan 0.000 0.511 291 Q N 0.404 120.236 119.800 0.053 0.000 2.234 291 Q HA -0.209 4.184 4.340 0.090 0.000 0.206 291 Q C 1.614 177.572 176.000 -0.068 0.000 0.980 291 Q CA 1.481 57.275 55.803 -0.016 0.000 0.869 291 Q CB -0.027 28.700 28.738 -0.019 0.000 0.912 291 Q HN 0.530 nan 8.270 nan 0.000 0.436 292 Q N -1.393 118.355 119.800 -0.087 0.000 2.360 292 Q HA 0.105 4.499 4.340 0.090 0.000 0.202 292 Q C 1.452 177.342 176.000 -0.182 0.000 0.915 292 Q CA -0.095 55.625 55.803 -0.139 0.000 0.943 292 Q CB 0.414 29.062 28.738 -0.149 0.000 1.064 292 Q HN 0.225 nan 8.270 nan 0.000 0.511 293 R N 0.590 120.945 120.500 -0.242 0.000 2.075 293 R HA -0.080 4.314 4.340 0.090 0.000 0.232 293 R C -0.749 175.352 176.300 -0.332 0.000 1.126 293 R CA 1.117 56.928 56.100 -0.482 0.000 0.963 293 R CB -0.961 28.776 30.300 -0.938 0.000 0.858 293 R HN 0.175 nan 8.270 nan 0.000 0.435 294 P HA -0.228 nan 4.420 nan 0.000 0.215 294 P C 1.115 178.415 177.300 -0.001 0.000 1.157 294 P CA 1.286 64.325 63.100 -0.103 0.000 0.868 294 P CB -0.071 31.563 31.700 -0.109 0.000 0.788 295 Q N -0.024 119.775 119.800 -0.002 0.000 2.124 295 Q HA -0.201 4.193 4.340 0.090 0.000 0.202 295 Q C 2.132 178.175 176.000 0.071 0.000 0.977 295 Q CA 1.479 57.355 55.803 0.121 0.000 0.850 295 Q CB -0.266 28.496 28.738 0.040 0.000 0.901 295 Q HN 0.158 nan 8.270 nan 0.000 0.429 296 R N 0.122 120.597 120.500 -0.041 0.000 2.073 296 R HA -0.151 4.243 4.340 0.090 0.000 0.234 296 R C 2.497 178.953 176.300 0.260 0.000 1.134 296 R CA 1.327 57.491 56.100 0.107 0.000 0.952 296 R CB -0.669 29.737 30.300 0.177 0.000 0.850 296 R HN 0.296 nan 8.270 nan 0.000 0.433 297 L N 1.096 122.489 121.223 0.283 0.000 2.012 297 L HA -0.143 4.250 4.340 0.090 0.000 0.210 297 L C 2.189 179.212 176.870 0.255 0.000 1.073 297 L CA 1.600 56.611 54.840 0.285 0.000 0.748 297 L CB -0.502 41.729 42.059 0.287 0.000 0.891 297 L HN -0.095 nan 8.230 nan 0.000 0.431 298 V N 0.021 120.088 119.914 0.255 0.000 2.515 298 V HA -0.175 3.999 4.120 0.090 0.000 0.250 298 V C 2.583 178.895 176.094 0.365 0.000 1.058 298 V CA 1.607 64.095 62.300 0.313 0.000 1.064 298 V CB -1.414 30.587 31.823 0.297 0.000 0.675 298 V HN 0.645 nan 8.190 nan 0.000 0.461 299 G N -1.647 107.358 108.800 0.343 0.000 2.408 299 G HA2 -0.249 3.765 3.960 0.090 0.000 0.217 299 G HA3 -0.249 3.765 3.960 0.090 0.000 0.217 299 G C 1.536 176.515 174.900 0.132 0.000 1.150 299 G CA 0.454 45.691 45.100 0.229 0.000 0.776 299 G HN 0.420 nan 8.290 nan 0.000 0.542 300 Q N -0.550 119.357 119.800 0.180 0.000 2.123 300 Q HA -0.028 4.366 4.340 0.090 0.000 0.199 300 Q C 2.167 178.235 176.000 0.113 0.000 0.966 300 Q CA 0.667 56.542 55.803 0.119 0.000 0.845 300 Q CB -0.207 28.608 28.738 0.129 0.000 0.907 300 Q HN 0.576 nan 8.270 nan 0.000 0.439 301 F N 0.675 120.649 119.950 0.040 0.000 2.134 301 F HA -0.201 4.381 4.527 0.092 0.000 0.299 301 F C 1.928 177.697 175.800 -0.052 0.000 1.097 301 F CA 1.237 59.254 58.000 0.027 0.000 1.264 301 F CB -0.086 38.953 39.000 0.065 0.000 1.001 301 F HN -0.028 nan 8.300 nan 0.000 0.479 302 I N 0.237 120.658 120.570 -0.247 0.000 2.286 302 I HA -0.252 3.972 4.170 0.090 0.000 0.245 302 I C 2.453 178.302 176.117 -0.447 0.000 1.104 302 I CA 1.296 62.196 61.300 -0.667 0.000 1.397 302 I CB -0.536 37.110 38.000 -0.590 0.000 1.072 302 I HN 0.085 nan 8.210 nan 0.000 0.417 303 K N 1.433 121.699 120.400 -0.223 0.000 2.044 303 K HA -0.284 4.090 4.320 0.090 0.000 0.210 303 K C 2.218 178.743 176.600 -0.126 0.000 1.049 303 K CA 1.919 58.124 56.287 -0.136 0.000 0.927 303 K CB -0.094 32.360 32.500 -0.078 0.000 0.713 303 K HN 0.128 nan 8.250 nan 0.000 0.443 304 K N 0.056 120.376 120.400 -0.133 0.000 2.097 304 K HA -0.134 4.240 4.320 0.090 0.000 0.205 304 K C 2.040 178.566 176.600 -0.123 0.000 1.050 304 K CA 0.992 57.218 56.287 -0.102 0.000 0.938 304 K CB 0.051 32.512 32.500 -0.064 0.000 0.718 304 K HN -0.006 nan 8.250 nan 0.000 0.442 305 R N 0.805 121.166 120.500 -0.232 0.000 2.096 305 R HA -0.046 4.348 4.340 0.090 0.000 0.235 305 R C 2.277 178.578 176.300 0.003 0.000 1.127 305 R CA 1.030 57.050 56.100 -0.133 0.000 0.968 305 R CB -0.529 29.675 30.300 -0.160 0.000 0.861 305 R HN 0.347 nan 8.270 nan 0.000 0.440 306 L N -0.097 121.115 121.223 -0.018 0.000 2.313 306 L HA 0.015 4.409 4.340 0.090 0.000 0.214 306 L C 1.459 178.338 176.870 0.014 0.000 1.119 306 L CA 0.449 55.316 54.840 0.045 0.000 0.809 306 L CB -0.170 41.913 42.059 0.042 0.000 0.933 306 L HN 0.116 nan 8.230 nan 0.000 0.449 307 M N 0.000 119.590 119.600 -0.017 0.000 2.572 307 M HA 0.000 4.534 4.480 0.090 0.000 0.227 307 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 307 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 307 M HN 0.000 nan 8.290 nan 0.000 0.411