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 2fjf_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 I N 2.569 123.145 120.570 0.010 0.000 2.752 2 I HA -0.049 4.121 4.170 0.000 0.000 0.286 2 I C 0.870 176.989 176.117 0.004 0.000 1.180 2 I CA 0.624 61.930 61.300 0.010 0.000 1.404 2 I CB 0.332 38.337 38.000 0.009 0.000 1.389 2 I HN 0.201 nan 8.210 nan 0.000 0.549 3 Q N 7.058 126.866 119.800 0.014 0.000 2.267 3 Q HA 0.399 4.739 4.340 0.000 0.000 0.255 3 Q C -0.707 175.304 176.000 0.019 0.000 0.923 3 Q CA -0.370 55.445 55.803 0.021 0.000 0.925 3 Q CB 1.705 30.460 28.738 0.028 0.000 1.195 3 Q HN 0.477 nan 8.270 nan 0.000 0.417 4 M N 2.696 122.308 119.600 0.020 0.000 2.125 4 M HA 0.320 4.800 4.480 0.000 0.000 0.321 4 M C -0.771 175.557 176.300 0.046 0.000 0.983 4 M CA -0.443 54.865 55.300 0.013 0.000 0.934 4 M CB 1.380 33.962 32.600 -0.031 0.000 1.542 4 M HN 0.297 nan 8.290 nan 0.000 0.424 5 T N 3.290 117.879 114.554 0.060 0.000 2.791 5 T HA 0.487 4.837 4.350 0.000 0.000 0.288 5 T C 0.073 174.831 174.700 0.096 0.000 0.999 5 T CA -0.611 61.533 62.100 0.074 0.000 0.952 5 T CB 1.613 70.522 68.868 0.068 0.000 0.938 5 T HN 0.500 nan 8.240 nan 0.000 0.444 6 Q N 1.447 121.310 119.800 0.104 0.000 2.221 6 Q HA 0.715 5.055 4.340 0.000 0.000 0.242 6 Q C -0.505 175.567 176.000 0.119 0.000 0.940 6 Q CA -0.703 55.184 55.803 0.140 0.000 0.896 6 Q CB 1.457 30.286 28.738 0.152 0.000 1.226 6 Q HN 0.529 nan 8.270 nan 0.000 0.463 7 S N 1.551 117.332 115.700 0.133 0.000 2.572 7 S HA 0.489 4.959 4.470 0.000 0.000 0.274 7 S C -2.527 172.127 174.600 0.090 0.000 1.150 7 S CA -0.973 57.286 58.200 0.097 0.000 0.944 7 S CB 1.739 64.990 63.200 0.084 0.000 1.071 7 S HN 0.441 nan 8.310 nan 0.000 0.479 8 P HA 0.409 nan 4.420 nan 0.000 0.293 8 P C 0.416 177.756 177.300 0.068 0.000 1.304 8 P CA -0.421 62.717 63.100 0.063 0.000 0.767 8 P CB 0.652 32.383 31.700 0.052 0.000 1.247 9 S N -1.249 114.486 115.700 0.059 0.000 2.371 9 S HA 0.014 4.484 4.470 0.000 0.000 0.224 9 S C 1.009 175.644 174.600 0.058 0.000 1.029 9 S CA 1.082 59.314 58.200 0.054 0.000 0.978 9 S CB -0.367 62.862 63.200 0.048 0.000 0.833 9 S HN 0.747 nan 8.310 nan 0.000 0.466 10 S N 0.268 116.007 115.700 0.065 0.000 2.556 10 S HA 0.766 5.236 4.470 0.000 0.000 0.271 10 S C -1.152 173.498 174.600 0.082 0.000 1.135 10 S CA -1.120 57.129 58.200 0.082 0.000 0.858 10 S CB 1.993 65.244 63.200 0.085 0.000 1.114 10 S HN 0.301 nan 8.310 nan 0.000 0.468 11 L N -1.519 119.763 121.223 0.099 0.000 2.469 11 L HA 0.979 5.319 4.340 0.000 0.000 0.256 11 L C -0.689 176.250 176.870 0.115 0.000 1.006 11 L CA -0.675 54.218 54.840 0.088 0.000 0.832 11 L CB 1.775 43.872 42.059 0.063 0.000 1.421 11 L HN 0.726 nan 8.230 nan 0.000 0.410 12 S N 0.751 116.514 115.700 0.105 0.000 2.502 12 S HA 0.973 5.443 4.470 0.000 0.000 0.304 12 S C -0.785 173.869 174.600 0.090 0.000 1.097 12 S CA 0.285 58.562 58.200 0.128 0.000 1.045 12 S CB 1.288 64.583 63.200 0.158 0.000 1.019 12 S HN 1.438 nan 8.310 nan 0.000 0.481 13 A N 2.993 125.859 122.820 0.077 0.000 2.574 13 A HA 0.762 5.082 4.320 0.000 0.000 0.297 13 A C -0.419 177.172 177.584 0.012 0.000 1.062 13 A CA -0.788 51.271 52.037 0.036 0.000 0.686 13 A CB 1.363 20.372 19.000 0.016 0.000 1.285 13 A HN 0.942 nan 8.150 nan 0.000 0.403 14 S N 0.110 115.805 115.700 -0.008 0.000 2.672 14 S HA 0.571 5.041 4.470 0.000 0.000 0.276 14 S C 0.239 174.815 174.600 -0.039 0.000 1.207 14 S CA -0.741 57.438 58.200 -0.035 0.000 1.002 14 S CB 1.157 64.337 63.200 -0.033 0.000 0.998 14 S HN 1.050 nan 8.310 nan 0.000 0.542 15 V N 1.870 121.754 119.914 -0.051 0.000 2.584 15 V HA 0.375 4.495 4.120 0.000 0.000 0.303 15 V C 1.565 177.631 176.094 -0.046 0.000 1.035 15 V CA 1.321 63.593 62.300 -0.047 0.000 1.172 15 V CB -0.688 31.106 31.823 -0.049 0.000 0.896 15 V HN 1.408 nan 8.190 nan 0.000 0.486 16 G N 3.470 112.238 108.800 -0.053 0.000 2.175 16 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 16 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 16 G C -0.097 174.768 174.900 -0.058 0.000 0.982 16 G CA 0.032 45.098 45.100 -0.056 0.000 0.641 16 G HN 0.688 nan 8.290 nan 0.000 0.527 17 D N -0.065 120.302 120.400 -0.055 0.000 2.344 17 D HA 0.441 5.081 4.640 0.000 0.000 0.244 17 D C 0.809 177.064 176.300 -0.074 0.000 1.134 17 D CA -0.204 53.764 54.000 -0.053 0.000 0.930 17 D CB 0.569 41.345 40.800 -0.040 0.000 1.175 17 D HN 0.338 nan 8.370 nan 0.000 0.437 18 R N 1.359 121.817 120.500 -0.070 0.000 2.207 18 R HA 0.394 4.734 4.340 0.000 0.000 0.334 18 R C -1.457 174.792 176.300 -0.085 0.000 1.013 18 R CA -0.457 55.591 56.100 -0.087 0.000 0.858 18 R CB 0.345 30.599 30.300 -0.076 0.000 1.094 18 R HN 0.146 nan 8.270 nan 0.000 0.457 19 V N 4.248 124.095 119.914 -0.113 0.000 2.417 19 V HA 0.343 4.463 4.120 0.000 0.000 0.291 19 V C -0.097 175.914 176.094 -0.140 0.000 1.024 19 V CA -0.511 61.722 62.300 -0.111 0.000 0.861 19 V CB 1.917 33.667 31.823 -0.122 0.000 0.985 19 V HN 0.918 nan 8.190 nan 0.000 0.436 20 T N 3.668 118.157 114.554 -0.110 0.000 2.841 20 T HA 0.761 5.111 4.350 0.000 0.000 0.285 20 T C -0.913 173.733 174.700 -0.090 0.000 0.991 20 T CA -0.474 61.552 62.100 -0.123 0.000 0.966 20 T CB 1.061 69.872 68.868 -0.094 0.000 0.962 20 T HN 0.270 nan 8.240 nan 0.000 0.438 21 I N 4.164 124.655 120.570 -0.131 0.000 2.377 21 I HA 0.437 4.607 4.170 0.000 0.000 0.293 21 I C 1.047 177.204 176.117 0.066 0.000 0.987 21 I CA -0.512 60.772 61.300 -0.028 0.000 1.185 21 I CB 2.161 40.137 38.000 -0.039 0.000 1.341 21 I HN 0.905 nan 8.210 nan 0.000 0.455 22 T N 1.553 116.206 114.554 0.164 0.000 2.912 22 T HA 0.580 4.930 4.350 0.000 0.000 0.280 22 T C -0.512 174.413 174.700 0.375 0.000 0.989 22 T CA -0.789 61.464 62.100 0.255 0.000 0.995 22 T CB 1.745 70.707 68.868 0.157 0.000 1.077 22 T HN 0.720 nan 8.240 nan 0.000 0.531 23 c N 2.490 121.323 118.600 0.388 0.000 2.789 23 c HA 0.685 5.256 4.570 0.000 0.000 0.367 23 c C -0.428 173.823 174.090 0.269 0.000 1.062 23 c CA -0.755 55.746 56.329 0.288 0.000 1.297 23 c CB -0.298 42.322 42.510 0.183 0.000 1.794 23 c HN 1.252 nan 8.230 nan 0.000 0.474 24 R N 4.616 125.225 120.500 0.182 0.000 2.312 24 R HA 0.804 5.144 4.340 0.000 0.000 0.311 24 R C -0.172 176.205 176.300 0.129 0.000 1.004 24 R CA 0.192 56.392 56.100 0.167 0.000 0.902 24 R CB 1.300 31.667 30.300 0.111 0.000 1.073 24 R HN 0.926 nan 8.270 nan 0.000 0.457 25 A N 2.521 125.433 122.820 0.154 0.000 2.295 25 A HA 0.332 4.652 4.320 0.000 0.000 0.318 25 A C 0.598 178.224 177.584 0.070 0.000 1.134 25 A CA -0.412 51.681 52.037 0.094 0.000 0.827 25 A CB 1.171 20.237 19.000 0.109 0.000 1.136 25 A HN 0.995 nan 8.150 nan 0.000 0.493 26 S N 0.432 116.160 115.700 0.046 0.000 2.562 26 S HA 0.140 4.610 4.470 0.000 0.000 0.221 26 S C 0.510 175.130 174.600 0.033 0.000 0.975 26 S CA 0.439 58.661 58.200 0.037 0.000 0.918 26 S CB -0.107 63.111 63.200 0.031 0.000 0.772 26 S HN 0.720 nan 8.310 nan 0.000 0.531 27 Q N 0.320 120.142 119.800 0.035 0.000 2.418 27 Q HA 0.300 4.640 4.340 0.000 0.000 0.282 27 Q C -1.932 174.078 176.000 0.017 0.000 1.044 27 Q CA -0.870 54.949 55.803 0.026 0.000 0.813 27 Q CB 1.654 30.411 28.738 0.032 0.000 1.428 27 Q HN 0.110 nan 8.270 nan 0.000 0.402 28 D N 1.338 121.732 120.400 -0.009 0.000 2.487 28 D HA 0.054 4.694 4.640 0.000 0.000 0.243 28 D C 0.280 176.473 176.300 -0.177 0.000 1.154 28 D CA 0.528 54.494 54.000 -0.056 0.000 0.876 28 D CB 1.055 41.811 40.800 -0.073 0.000 1.161 28 D HN 0.339 nan 8.370 nan 0.000 0.478 29 V N 0.135 119.935 119.914 -0.189 0.000 2.991 29 V HA 0.297 4.417 4.120 0.000 0.000 0.355 29 V C 0.880 176.686 176.094 -0.480 0.000 1.384 29 V CA 0.056 62.094 62.300 -0.435 0.000 1.171 29 V CB -0.026 31.715 31.823 -0.137 0.000 1.190 29 V HN 0.605 nan 8.190 nan 0.000 0.540 30 S N 2.242 117.706 115.700 -0.393 0.000 4.064 30 S HA -0.298 4.172 4.470 0.000 0.000 0.625 30 S C 1.164 175.826 174.600 0.102 0.000 2.010 30 S CA 2.845 60.944 58.200 -0.168 0.000 4.186 30 S CB -1.544 61.539 63.200 -0.194 0.000 0.211 30 S HN 1.991 nan 8.310 nan 0.000 0.605 31 T N -0.572 114.073 114.554 0.152 0.000 3.252 31 T HA 0.724 5.074 4.350 0.000 0.000 0.286 31 T C -0.076 174.736 174.700 0.186 0.000 1.013 31 T CA 0.641 62.911 62.100 0.283 0.000 0.914 31 T CB 0.650 69.666 68.868 0.247 0.000 1.131 31 T HN 1.269 nan 8.240 nan 0.000 0.529 32 A N 1.479 124.364 122.820 0.108 0.000 3.091 32 A HA 0.642 4.962 4.320 0.000 0.000 0.264 32 A C -0.102 177.430 177.584 -0.086 0.000 1.673 32 A CA -0.383 51.700 52.037 0.078 0.000 1.362 32 A CB -0.539 18.589 19.000 0.214 0.000 1.137 32 A HN 0.445 nan 8.150 nan 0.000 0.617 33 V N 0.727 120.543 119.914 -0.164 0.000 2.686 33 V HA 0.713 4.833 4.120 0.000 0.000 0.306 33 V C 0.174 176.126 176.094 -0.236 0.000 1.065 33 V CA -0.323 61.749 62.300 -0.379 0.000 0.894 33 V CB 1.777 33.045 31.823 -0.924 0.000 1.004 33 V HN 0.849 nan 8.190 nan 0.000 0.424 34 A N 3.706 126.357 122.820 -0.281 0.000 2.337 34 A HA 0.909 5.229 4.320 0.000 0.000 0.331 34 A C -1.707 175.631 177.584 -0.411 0.000 1.137 34 A CA -0.529 51.353 52.037 -0.258 0.000 0.807 34 A CB 1.058 19.877 19.000 -0.301 0.000 1.250 34 A HN 0.799 nan 8.150 nan 0.000 0.468 35 W N 0.393 121.532 121.300 -0.269 0.000 2.587 35 W HA 0.643 5.303 4.660 0.000 0.000 0.324 35 W C -1.089 175.253 176.519 -0.296 0.000 1.040 35 W CA 0.124 57.403 57.345 -0.110 0.000 1.222 35 W CB 1.381 30.851 29.460 0.017 0.000 1.381 35 W HN 0.614 nan 8.180 nan 0.000 0.483 36 Y N 1.106 121.634 120.300 0.380 0.000 2.524 36 Y HA 0.424 4.974 4.550 0.000 0.000 0.344 36 Y C -0.041 175.987 175.900 0.214 0.000 1.012 36 Y CA -1.346 56.895 58.100 0.235 0.000 1.068 36 Y CB 2.040 40.621 38.460 0.202 0.000 1.249 36 Y HN 0.279 nan 8.280 nan 0.000 0.468 37 Q N 2.592 122.494 119.800 0.170 0.000 2.330 37 Q HA 0.341 4.681 4.340 0.000 0.000 0.269 37 Q C -1.618 174.316 176.000 -0.110 0.000 1.022 37 Q CA -0.829 54.885 55.803 -0.148 0.000 0.796 37 Q CB 1.873 30.458 28.738 -0.255 0.000 1.271 37 Q HN 0.803 nan 8.270 nan 0.000 0.450 38 Q N 4.140 123.842 119.800 -0.163 0.000 2.309 38 Q HA 0.350 4.690 4.340 0.000 0.000 0.270 38 Q C -1.245 174.636 176.000 -0.197 0.000 1.023 38 Q CA -0.687 55.052 55.803 -0.107 0.000 0.758 38 Q CB 1.289 30.024 28.738 -0.005 0.000 1.247 38 Q HN 0.489 nan 8.270 nan 0.000 0.455 39 K N 3.884 124.176 120.400 -0.181 0.000 2.087 39 K HA 0.458 4.778 4.320 0.000 0.000 0.255 39 K C -2.413 174.120 176.600 -0.112 0.000 0.988 39 K CA -1.921 54.236 56.287 -0.216 0.000 0.915 39 K CB 0.734 33.143 32.500 -0.151 0.000 1.043 39 K HN 0.521 nan 8.250 nan 0.000 0.457 40 P HA -0.126 nan 4.420 nan 0.000 0.261 40 P C 0.756 178.063 177.300 0.011 0.000 1.173 40 P CA 1.004 64.112 63.100 0.014 0.000 0.760 40 P CB 0.156 31.920 31.700 0.107 0.000 0.783 41 G N 1.813 110.615 108.800 0.002 0.000 2.245 41 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 41 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 41 G C 0.249 175.138 174.900 -0.018 0.000 0.985 41 G CA 0.609 45.708 45.100 -0.003 0.000 0.625 41 G HN 0.602 nan 8.290 nan 0.000 0.536 42 K N 0.610 120.993 120.400 -0.029 0.000 2.166 42 K HA 0.814 5.134 4.320 0.000 0.000 0.245 42 K C 0.654 177.220 176.600 -0.056 0.000 0.967 42 K CA 0.210 56.477 56.287 -0.035 0.000 0.863 42 K CB 1.450 33.933 32.500 -0.028 0.000 1.107 42 K HN 0.653 nan 8.250 nan 0.000 0.436 43 A N 2.535 125.323 122.820 -0.054 0.000 2.425 43 A HA 0.320 4.640 4.320 0.000 0.000 0.242 43 A C -2.183 175.360 177.584 -0.068 0.000 1.077 43 A CA -0.924 51.068 52.037 -0.075 0.000 0.781 43 A CB -0.568 18.397 19.000 -0.059 0.000 1.020 43 A HN 0.473 nan 8.150 nan 0.000 0.494 44 P HA 0.151 nan 4.420 nan 0.000 0.266 44 P C -0.549 176.787 177.300 0.060 0.000 1.195 44 P CA 0.159 63.236 63.100 -0.038 0.000 0.768 44 P CB 0.410 32.021 31.700 -0.148 0.000 0.838 45 K N 2.904 123.364 120.400 0.100 0.000 2.206 45 K HA 0.370 4.690 4.320 0.000 0.000 0.264 45 K C -0.767 175.910 176.600 0.128 0.000 0.967 45 K CA -0.972 55.370 56.287 0.092 0.000 0.844 45 K CB 0.650 33.169 32.500 0.031 0.000 1.099 45 K HN 0.232 nan 8.250 nan 0.000 0.441 46 L N 5.811 127.059 121.223 0.042 0.000 2.410 46 L HA 0.131 4.471 4.340 0.000 0.000 0.273 46 L C -0.094 176.704 176.870 -0.120 0.000 1.152 46 L CA 0.644 55.357 54.840 -0.212 0.000 0.855 46 L CB 0.436 42.171 42.059 -0.539 0.000 1.129 46 L HN 0.875 nan 8.230 nan 0.000 0.463 47 L N 4.570 125.720 121.223 -0.121 0.000 2.614 47 L HA 0.360 4.700 4.340 0.000 0.000 0.185 47 L C -0.062 176.878 176.870 0.116 0.000 1.098 47 L CA -0.116 54.711 54.840 -0.021 0.000 0.852 47 L CB 0.171 42.152 42.059 -0.130 0.000 1.213 47 L HN 0.418 nan 8.230 nan 0.000 0.491 48 I N -0.633 120.010 120.570 0.121 0.000 2.646 48 I HA 0.307 4.477 4.170 0.000 0.000 0.299 48 I C -1.081 175.155 176.117 0.197 0.000 1.036 48 I CA -0.624 60.790 61.300 0.190 0.000 1.074 48 I CB 2.086 40.221 38.000 0.225 0.000 1.258 48 I HN 0.015 nan 8.210 nan 0.000 0.430 49 Y N 2.563 122.952 120.300 0.148 0.000 2.581 49 Y HA 0.599 5.149 4.550 0.000 0.000 0.345 49 Y C 0.452 176.461 175.900 0.181 0.000 1.036 49 Y CA -1.543 56.603 58.100 0.077 0.000 1.042 49 Y CB 1.484 39.954 38.460 0.018 0.000 1.289 49 Y HN 0.564 nan 8.280 nan 0.000 0.471 50 S N 1.333 117.176 115.700 0.239 0.000 3.682 50 S HA -0.156 4.314 4.470 0.000 0.000 0.354 50 S C 1.062 175.815 174.600 0.255 0.000 1.034 50 S CA 1.393 59.709 58.200 0.194 0.000 1.084 50 S CB -1.725 61.538 63.200 0.105 0.000 0.903 50 S HN 2.661 nan 8.310 nan 0.000 0.470 51 A N -1.008 121.953 122.820 0.235 0.000 2.617 51 A HA -0.324 3.996 4.320 0.000 0.000 0.236 51 A C 1.720 179.475 177.584 0.285 0.000 0.514 51 A CA 2.498 54.738 52.037 0.338 0.000 1.126 51 A CB -2.642 16.631 19.000 0.455 0.000 1.393 51 A HN 2.231 nan 8.150 nan 0.000 0.693 52 S N -2.363 113.453 115.700 0.194 0.000 2.733 52 S HA 0.617 5.087 4.470 0.000 0.000 0.247 52 S C 0.010 174.469 174.600 -0.236 0.000 1.043 52 S CA 0.083 58.270 58.200 -0.021 0.000 1.066 52 S CB 0.064 63.193 63.200 -0.119 0.000 1.045 52 S HN 0.633 nan 8.310 nan 0.000 0.586 53 F N 2.233 122.020 119.950 -0.272 0.000 2.404 53 F HA 0.591 5.118 4.527 0.000 0.000 0.345 53 F C 0.043 175.625 175.800 -0.363 0.000 1.110 53 F CA -1.418 56.306 58.000 -0.460 0.000 1.130 53 F CB 0.971 39.389 39.000 -0.971 0.000 1.129 53 F HN 0.075 nan 8.300 nan 0.000 0.500 54 L N 4.933 126.156 121.223 0.001 0.000 2.367 54 L HA 0.201 4.541 4.340 0.000 0.000 0.275 54 L C -0.833 176.233 176.870 0.327 0.000 1.129 54 L CA -0.245 54.678 54.840 0.138 0.000 0.839 54 L CB 0.057 42.178 42.059 0.104 0.000 1.133 54 L HN 0.519 nan 8.230 nan 0.000 0.453 55 Y N 4.115 124.574 120.300 0.265 0.000 2.304 55 Y HA 0.246 4.796 4.550 0.000 0.000 0.328 55 Y C 0.713 176.726 175.900 0.188 0.000 1.123 55 Y CA -0.163 58.138 58.100 0.334 0.000 1.218 55 Y CB 1.036 39.648 38.460 0.254 0.000 1.207 55 Y HN 0.780 nan 8.280 nan 0.000 0.495 56 S N 4.655 120.035 115.700 -0.533 0.000 3.116 56 S HA 0.125 4.595 4.470 0.000 0.000 0.367 56 S C 1.237 175.650 174.600 -0.313 0.000 1.202 56 S CA 1.266 59.204 58.200 -0.436 0.000 1.018 56 S CB -1.074 61.795 63.200 -0.550 0.000 0.726 56 S HN 1.817 nan 8.310 nan 0.000 0.506 57 G N 2.784 111.521 108.800 -0.105 0.000 2.184 57 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 57 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 57 G C 0.184 175.109 174.900 0.042 0.000 0.975 57 G CA 0.101 45.184 45.100 -0.029 0.000 0.642 57 G HN 1.194 nan 8.290 nan 0.000 0.536 58 V N 2.078 122.039 119.914 0.079 0.000 2.583 58 V HA 0.406 4.526 4.120 0.000 0.000 0.287 58 V C -1.221 174.982 176.094 0.183 0.000 1.051 58 V CA -1.233 61.153 62.300 0.144 0.000 1.010 58 V CB 1.214 33.139 31.823 0.169 0.000 0.988 58 V HN 0.144 nan 8.190 nan 0.000 0.478 59 P HA 0.049 nan 4.420 nan 0.000 0.265 59 P C 0.667 178.110 177.300 0.238 0.000 1.193 59 P CA 0.111 63.352 63.100 0.235 0.000 0.765 59 P CB 0.443 32.316 31.700 0.288 0.000 0.823 60 S N 2.973 118.738 115.700 0.109 0.000 2.603 60 S HA -0.121 4.349 4.470 0.000 0.000 0.229 60 S C 1.440 176.040 174.600 -0.000 0.000 0.972 60 S CA 0.103 58.342 58.200 0.065 0.000 0.935 60 S CB -0.645 62.572 63.200 0.027 0.000 0.769 60 S HN 0.549 nan 8.310 nan 0.000 0.536 61 R N 0.069 120.523 120.500 -0.077 0.000 2.189 61 R HA 0.119 4.459 4.340 0.000 0.000 0.218 61 R C -0.365 175.741 176.300 -0.322 0.000 1.074 61 R CA 0.271 56.230 56.100 -0.236 0.000 0.991 61 R CB -0.546 29.552 30.300 -0.336 0.000 0.883 61 R HN 0.394 nan 8.270 nan 0.000 0.457 62 F N 2.257 122.184 119.950 -0.039 0.000 2.412 62 F HA 0.255 4.782 4.527 0.000 0.000 0.348 62 F C 0.696 176.448 175.800 -0.080 0.000 1.102 62 F CA -0.025 57.935 58.000 -0.066 0.000 1.196 62 F CB 1.393 40.386 39.000 -0.013 0.000 1.144 62 F HN 0.127 nan 8.300 nan 0.000 0.541 63 S N 1.326 117.050 115.700 0.040 0.000 2.570 63 S HA 0.912 5.382 4.470 0.000 0.000 0.270 63 S C -0.801 173.739 174.600 -0.100 0.000 1.149 63 S CA -0.633 57.549 58.200 -0.030 0.000 0.837 63 S CB 1.721 64.883 63.200 -0.064 0.000 1.124 63 S HN 0.984 nan 8.310 nan 0.000 0.465 64 G N 0.068 108.828 108.800 -0.066 0.000 2.574 64 G HA2 0.789 4.749 3.960 0.000 0.000 0.299 64 G HA3 0.789 4.749 3.960 0.000 0.000 0.299 64 G C -0.736 174.182 174.900 0.031 0.000 1.298 64 G CA -0.278 44.803 45.100 -0.032 0.000 0.952 64 G HN 1.725 nan 8.290 nan 0.000 0.477 65 S N -0.859 114.903 115.700 0.103 0.000 2.643 65 S HA 0.930 5.400 4.470 0.000 0.000 0.270 65 S C -0.028 174.645 174.600 0.122 0.000 1.166 65 S CA 0.658 58.905 58.200 0.079 0.000 0.815 65 S CB 1.436 64.634 63.200 -0.003 0.000 1.139 65 S HN 2.791 nan 8.310 nan 0.000 0.472 66 G N 0.156 108.948 108.800 -0.013 0.000 2.603 66 G HA2 0.444 4.404 3.960 0.000 0.000 0.686 66 G HA3 0.444 4.404 3.960 0.000 0.000 0.686 66 G C -0.422 174.273 174.900 -0.343 0.000 1.286 66 G CA 0.227 45.184 45.100 -0.238 0.000 0.871 66 G HN 2.582 nan 8.290 nan 0.000 0.568 67 S N -1.114 114.180 115.700 -0.677 0.000 2.597 67 S HA 0.933 5.403 4.470 0.000 0.000 0.274 67 S C 0.948 175.268 174.600 -0.468 0.000 1.132 67 S CA 0.795 58.716 58.200 -0.464 0.000 0.835 67 S CB 1.201 64.337 63.200 -0.108 0.000 1.092 67 S HN 3.307 nan 8.310 nan 0.000 0.457 68 G N 1.696 110.395 108.800 -0.168 0.000 3.226 68 G HA2 -0.234 3.726 3.960 0.000 0.000 0.270 68 G HA3 -0.234 3.726 3.960 0.000 0.000 0.270 68 G C 0.833 175.752 174.900 0.032 0.000 1.592 68 G CA 1.125 46.171 45.100 -0.090 0.000 1.055 68 G HN 2.282 nan 8.290 nan 0.000 0.582 69 T N -2.439 112.090 114.554 -0.042 0.000 2.975 69 T HA 0.405 4.755 4.350 0.000 0.000 0.261 69 T C 0.110 174.880 174.700 0.117 0.000 0.984 69 T CA 1.045 63.218 62.100 0.121 0.000 0.911 69 T CB 0.836 69.738 68.868 0.058 0.000 1.127 69 T HN 0.450 nan 8.240 nan 0.000 0.514 70 D N 0.829 121.097 120.400 -0.219 0.000 2.391 70 D HA 0.585 5.225 4.640 0.000 0.000 0.245 70 D C -1.434 174.598 176.300 -0.446 0.000 1.069 70 D CA -0.250 53.662 54.000 -0.147 0.000 0.831 70 D CB 1.570 42.307 40.800 -0.104 0.000 1.204 70 D HN 0.185 nan 8.370 nan 0.000 0.503 71 F N 0.065 120.096 119.950 0.135 0.000 2.603 71 F HA 0.454 4.981 4.527 0.000 0.000 0.317 71 F C 0.328 176.316 175.800 0.314 0.000 1.066 71 F CA -0.567 57.572 58.000 0.232 0.000 0.941 71 F CB 2.396 41.559 39.000 0.273 0.000 1.291 71 F HN -0.075 nan 8.300 nan 0.000 0.472 72 T N 3.364 118.193 114.554 0.458 0.000 2.991 72 T HA 0.390 4.740 4.350 0.000 0.000 0.303 72 T C -1.627 172.958 174.700 -0.191 0.000 1.015 72 T CA -0.518 61.669 62.100 0.146 0.000 1.007 72 T CB 1.601 70.490 68.868 0.035 0.000 1.034 72 T HN 0.478 nan 8.240 nan 0.000 0.446 73 L N 3.056 123.855 121.223 -0.707 0.000 2.307 73 L HA 0.708 5.048 4.340 0.000 0.000 0.284 73 L C -0.788 175.785 176.870 -0.496 0.000 1.023 73 L CA -0.218 54.026 54.840 -0.992 0.000 0.810 73 L CB 1.495 42.471 42.059 -1.805 0.000 1.231 73 L HN 0.661 nan 8.230 nan 0.000 0.423 74 T N 5.999 120.353 114.554 -0.334 0.000 2.848 74 T HA 0.562 4.912 4.350 0.000 0.000 0.285 74 T C -0.279 174.288 174.700 -0.220 0.000 0.995 74 T CA -0.243 61.716 62.100 -0.234 0.000 0.970 74 T CB 1.465 70.232 68.868 -0.169 0.000 0.976 74 T HN 0.428 nan 8.240 nan 0.000 0.441 75 I N 2.889 123.305 120.570 -0.257 0.000 2.354 75 I HA 0.222 4.392 4.170 0.000 0.000 0.286 75 I C 1.530 177.490 176.117 -0.262 0.000 1.007 75 I CA -0.468 60.620 61.300 -0.354 0.000 1.167 75 I CB 1.729 39.486 38.000 -0.404 0.000 1.320 75 I HN 0.739 nan 8.210 nan 0.000 0.458 76 S N 2.800 118.353 115.700 -0.245 0.000 2.406 76 S HA -0.057 4.414 4.470 0.000 0.000 0.228 76 S C 0.945 175.456 174.600 -0.148 0.000 1.020 76 S CA 0.587 58.686 58.200 -0.168 0.000 0.965 76 S CB 0.050 63.166 63.200 -0.140 0.000 0.798 76 S HN 0.619 nan 8.310 nan 0.000 0.488 77 S N 0.629 116.224 115.700 -0.175 0.000 2.423 77 S HA 0.446 4.916 4.470 0.000 0.000 0.213 77 S C -0.809 173.704 174.600 -0.146 0.000 1.131 77 S CA -0.862 57.258 58.200 -0.133 0.000 1.155 77 S CB 0.274 63.411 63.200 -0.104 0.000 1.202 77 S HN 0.394 nan 8.310 nan 0.000 0.441 78 L N 4.151 125.298 121.223 -0.127 0.000 2.559 78 L HA 0.324 4.664 4.340 0.000 0.000 0.282 78 L C 0.028 176.860 176.870 -0.063 0.000 1.232 78 L CA 1.366 56.146 54.840 -0.101 0.000 0.885 78 L CB 0.413 42.436 42.059 -0.061 0.000 1.131 78 L HN 0.655 nan 8.230 nan 0.000 0.498 79 Q N 5.615 125.394 119.800 -0.036 0.000 2.297 79 Q HA 0.410 4.750 4.340 0.000 0.000 0.268 79 Q C -1.813 174.208 176.000 0.035 0.000 1.045 79 Q CA -2.104 53.696 55.803 -0.005 0.000 0.861 79 Q CB 1.040 29.780 28.738 0.003 0.000 1.344 79 Q HN 0.348 nan 8.270 nan 0.000 0.452 80 P HA -0.196 nan 4.420 nan 0.000 0.216 80 P C 0.844 178.202 177.300 0.098 0.000 1.150 80 P CA 1.442 64.560 63.100 0.030 0.000 0.843 80 P CB 0.318 32.016 31.700 -0.003 0.000 0.787 81 E N -0.681 119.584 120.200 0.108 0.000 2.511 81 E HA -0.136 4.214 4.350 0.000 0.000 0.196 81 E C 0.439 177.158 176.600 0.198 0.000 1.066 81 E CA 0.825 57.313 56.400 0.148 0.000 0.871 81 E CB -0.745 29.025 29.700 0.117 0.000 0.863 81 E HN 0.226 nan 8.360 nan 0.000 0.520 82 D N 0.933 121.465 120.400 0.219 0.000 2.355 82 D HA -0.015 4.625 4.640 0.000 0.000 0.218 82 D C 0.230 176.728 176.300 0.331 0.000 1.004 82 D CA 0.001 54.185 54.000 0.308 0.000 0.880 82 D CB -0.468 40.484 40.800 0.254 0.000 0.911 82 D HN 0.237 nan 8.370 nan 0.000 0.528 83 F N 1.878 121.917 119.950 0.149 0.000 2.590 83 F HA 0.290 4.817 4.527 0.000 0.000 0.389 83 F C 0.032 175.892 175.800 0.100 0.000 1.049 83 F CA -0.492 57.585 58.000 0.128 0.000 1.199 83 F CB 0.097 39.133 39.000 0.059 0.000 1.058 83 F HN -0.038 nan 8.300 nan 0.000 0.556 84 A N 3.710 126.221 122.820 -0.515 0.000 2.490 84 A HA 0.544 4.864 4.320 0.000 0.000 0.292 84 A C -0.862 176.501 177.584 -0.368 0.000 1.047 84 A CA -0.761 50.867 52.037 -0.683 0.000 0.632 84 A CB 0.428 19.036 19.000 -0.653 0.000 1.323 84 A HN 0.631 nan 8.150 nan 0.000 0.448 85 T N 1.245 115.580 114.554 -0.366 0.000 2.799 85 T HA 0.601 4.951 4.350 0.000 0.000 0.286 85 T C -1.199 173.295 174.700 -0.344 0.000 0.973 85 T CA 0.416 62.380 62.100 -0.226 0.000 1.035 85 T CB 0.131 68.907 68.868 -0.153 0.000 0.932 85 T HN 0.345 nan 8.240 nan 0.000 0.469 86 Y N 1.764 122.010 120.300 -0.090 0.000 2.341 86 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 86 Y C -0.473 175.424 175.900 -0.005 0.000 1.014 86 Y CA -0.964 57.186 58.100 0.083 0.000 1.111 86 Y CB 1.140 39.701 38.460 0.169 0.000 1.194 86 Y HN 0.586 nan 8.280 nan 0.000 0.462 87 Y N 1.909 122.471 120.300 0.436 0.000 2.376 87 Y HA 0.488 5.038 4.550 0.000 0.000 0.340 87 Y C 0.131 176.202 175.900 0.286 0.000 0.965 87 Y CA -1.335 56.967 58.100 0.336 0.000 1.078 87 Y CB 1.337 39.954 38.460 0.262 0.000 1.193 87 Y HN 0.779 nan 8.280 nan 0.000 0.452 88 c N 2.377 120.992 118.600 0.025 0.000 2.382 88 c HA 0.812 5.382 4.570 0.000 0.000 0.363 88 c C -0.527 173.442 174.090 -0.202 0.000 1.213 88 c CA -0.437 55.524 56.329 -0.614 0.000 2.363 88 c CB 1.294 43.028 42.510 -1.293 0.000 2.397 88 c HN 0.899 nan 8.230 nan 0.000 0.573 89 Q N 1.285 120.869 119.800 -0.360 0.000 2.352 89 Q HA 0.241 4.581 4.340 0.000 0.000 0.270 89 Q C -1.724 174.043 176.000 -0.389 0.000 1.006 89 Q CA -0.136 55.435 55.803 -0.386 0.000 0.880 89 Q CB 2.006 30.435 28.738 -0.514 0.000 1.392 89 Q HN 0.950 nan 8.270 nan 0.000 0.401 90 Q N 2.151 121.734 119.800 -0.361 0.000 2.296 90 Q HA 0.284 4.624 4.340 0.000 0.000 0.257 90 Q C -0.726 175.155 176.000 -0.200 0.000 0.942 90 Q CA 0.259 55.903 55.803 -0.265 0.000 0.939 90 Q CB 1.060 29.682 28.738 -0.193 0.000 1.198 90 Q HN 0.710 nan 8.270 nan 0.000 0.429 91 S N 3.364 118.991 115.700 -0.121 0.000 2.741 91 S HA 0.074 4.544 4.470 0.000 0.000 0.247 91 S C 0.680 175.288 174.600 0.013 0.000 1.050 91 S CA -0.484 57.672 58.200 -0.072 0.000 1.025 91 S CB -0.149 63.005 63.200 -0.076 0.000 0.897 91 S HN 0.656 nan 8.310 nan 0.000 0.508 92 Y N 3.434 123.681 120.300 -0.088 0.000 2.263 92 Y HA 0.131 4.681 4.550 0.000 0.000 0.292 92 Y C 0.722 176.596 175.900 -0.044 0.000 1.130 92 Y CA 1.295 59.365 58.100 -0.050 0.000 1.179 92 Y CB -0.084 38.357 38.460 -0.032 0.000 0.998 92 Y HN 0.338 nan 8.280 nan 0.000 0.532 93 T N -1.242 113.312 114.554 0.001 0.000 2.887 93 T HA 0.366 4.716 4.350 0.000 0.000 0.292 93 T C -0.651 174.013 174.700 -0.059 0.000 1.087 93 T CA -0.530 61.533 62.100 -0.063 0.000 1.009 93 T CB 1.693 70.563 68.868 0.003 0.000 1.203 93 T HN 0.074 nan 8.240 nan 0.000 0.518 94 T N 1.717 116.234 114.554 -0.062 0.000 2.824 94 T HA 0.636 4.986 4.350 0.000 0.000 0.280 94 T C -2.550 172.128 174.700 -0.037 0.000 0.995 94 T CA -1.632 60.436 62.100 -0.053 0.000 1.009 94 T CB 0.542 69.377 68.868 -0.055 0.000 0.955 94 T HN 0.419 nan 8.240 nan 0.000 0.452 95 P HA 0.434 nan 4.420 nan 0.000 0.277 95 P C -2.841 174.420 177.300 -0.064 0.000 1.240 95 P CA -1.871 61.204 63.100 -0.042 0.000 0.798 95 P CB 0.097 31.781 31.700 -0.027 0.000 0.979 96 P HA 0.139 nan 4.420 nan 0.000 0.275 96 P C -0.520 176.656 177.300 -0.207 0.000 1.227 96 P CA 0.166 63.162 63.100 -0.173 0.000 0.781 96 P CB 0.544 32.116 31.700 -0.213 0.000 0.906 97 T N -0.228 114.166 114.554 -0.266 0.000 2.900 97 T HA 0.675 5.025 4.350 0.000 0.000 0.295 97 T C -0.508 174.001 174.700 -0.319 0.000 1.044 97 T CA -0.595 61.393 62.100 -0.186 0.000 0.995 97 T CB 0.691 69.523 68.868 -0.060 0.000 1.072 97 T HN 0.058 nan 8.240 nan 0.000 0.473 98 F N 0.657 120.564 119.950 -0.073 0.000 2.440 98 F HA 0.702 5.229 4.527 0.000 0.000 0.328 98 F C 1.381 177.189 175.800 0.013 0.000 1.070 98 F CA -0.506 57.466 58.000 -0.046 0.000 1.011 98 F CB 1.070 40.023 39.000 -0.078 0.000 1.226 98 F HN 0.982 nan 8.300 nan 0.000 0.491 99 G N 0.234 109.183 108.800 0.247 0.000 2.599 99 G HA2 0.226 4.186 3.960 0.000 0.000 0.264 99 G HA3 0.226 4.186 3.960 0.000 0.000 0.264 99 G C 0.489 175.563 174.900 0.289 0.000 1.200 99 G CA -0.483 44.732 45.100 0.192 0.000 0.896 99 G HN 0.670 nan 8.290 nan 0.000 0.536 100 Q N -0.049 119.858 119.800 0.178 0.000 2.437 100 Q HA 0.188 4.528 4.340 0.000 0.000 0.210 100 Q C 0.846 176.901 176.000 0.093 0.000 0.972 100 Q CA 1.097 57.001 55.803 0.168 0.000 0.903 100 Q CB -0.447 28.351 28.738 0.100 0.000 0.967 100 Q HN 1.844 nan 8.270 nan 0.000 0.486 101 G N -0.165 108.562 108.800 -0.122 0.000 2.650 101 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 101 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 101 G C -1.008 173.765 174.900 -0.211 0.000 1.205 101 G CA -0.314 44.412 45.100 -0.623 0.000 0.781 101 G HN 0.193 nan 8.290 nan 0.000 0.648 102 T N 2.270 116.736 114.554 -0.147 0.000 2.881 102 T HA 0.497 4.847 4.350 0.000 0.000 0.291 102 T C 0.146 174.887 174.700 0.067 0.000 0.990 102 T CA -0.726 61.390 62.100 0.028 0.000 0.976 102 T CB 1.289 70.230 68.868 0.121 0.000 0.970 102 T HN 0.624 nan 8.240 nan 0.000 0.438 103 K N 2.389 122.832 120.400 0.072 0.000 2.339 103 K HA 0.471 4.791 4.320 0.000 0.000 0.286 103 K C -0.615 176.096 176.600 0.185 0.000 1.050 103 K CA -0.490 55.868 56.287 0.119 0.000 0.956 103 K CB 0.983 33.557 32.500 0.123 0.000 0.990 103 K HN 0.272 nan 8.250 nan 0.000 0.475 104 V N 3.998 124.064 119.914 0.253 0.000 2.357 104 V HA 0.128 4.248 4.120 0.000 0.000 0.284 104 V C -0.190 176.120 176.094 0.361 0.000 1.018 104 V CA -0.737 61.730 62.300 0.279 0.000 0.841 104 V CB 1.089 33.109 31.823 0.328 0.000 0.991 104 V HN 0.809 nan 8.190 nan 0.000 0.437 105 E N 5.803 126.188 120.200 0.309 0.000 2.207 105 E HA 0.635 4.985 4.350 0.000 0.000 0.270 105 E C -0.949 175.771 176.600 0.200 0.000 0.927 105 E CA -0.885 55.709 56.400 0.324 0.000 0.799 105 E CB 1.755 31.651 29.700 0.327 0.000 1.172 105 E HN 0.395 nan 8.360 nan 0.000 0.404 106 I N 2.019 122.655 120.570 0.111 0.000 2.474 106 I HA 0.248 4.418 4.170 0.000 0.000 0.287 106 I C 0.208 176.256 176.117 -0.114 0.000 1.048 106 I CA -0.442 60.854 61.300 -0.007 0.000 1.383 106 I CB 0.568 38.527 38.000 -0.069 0.000 1.412 106 I HN 0.684 nan 8.210 nan 0.000 0.531 107 K N 6.346 126.680 120.400 -0.110 0.000 2.185 107 K HA 0.614 4.934 4.320 0.000 0.000 0.269 107 K C -0.628 175.774 176.600 -0.330 0.000 0.987 107 K CA -0.535 55.647 56.287 -0.175 0.000 0.865 107 K CB 1.349 33.878 32.500 0.048 0.000 1.090 107 K HN 0.692 nan 8.250 nan 0.000 0.450 108 R N 0.247 120.388 120.500 -0.598 0.000 2.846 108 R HA 0.380 4.720 4.340 0.000 0.000 0.263 108 R C -0.975 175.254 176.300 -0.117 0.000 1.080 108 R CA -1.079 54.820 56.100 -0.336 0.000 0.961 108 R CB -0.049 30.027 30.300 -0.373 0.000 1.231 108 R HN 0.558 nan 8.270 nan 0.000 0.465 109 T N -0.795 113.740 114.554 -0.032 0.000 2.946 109 T HA 0.249 4.599 4.350 0.000 0.000 0.311 109 T C 0.935 175.723 174.700 0.147 0.000 1.063 109 T CA -0.640 61.495 62.100 0.059 0.000 1.139 109 T CB 0.242 69.130 68.868 0.033 0.000 0.994 109 T HN 0.614 nan 8.240 nan 0.000 0.547 110 V N 0.244 120.273 119.914 0.191 0.000 2.720 110 V HA 0.461 4.582 4.120 0.000 0.000 0.307 110 V C 0.472 176.704 176.094 0.230 0.000 1.071 110 V CA -0.538 61.910 62.300 0.247 0.000 1.199 110 V CB -1.234 30.676 31.823 0.145 0.000 0.900 110 V HN 1.319 nan 8.190 nan 0.000 0.494 111 A N 4.087 127.101 122.820 0.322 0.000 2.343 111 A HA 0.881 5.201 4.320 0.000 0.000 0.308 111 A C 0.219 177.981 177.584 0.297 0.000 1.092 111 A CA -0.293 51.898 52.037 0.257 0.000 0.751 111 A CB 1.216 20.347 19.000 0.219 0.000 1.203 111 A HN 2.141 nan 8.150 nan 0.000 0.452 112 A N 4.220 127.152 122.820 0.187 0.000 2.477 112 A HA 0.629 4.949 4.320 0.000 0.000 0.246 112 A C -2.223 175.395 177.584 0.056 0.000 1.078 112 A CA -1.051 51.056 52.037 0.116 0.000 0.770 112 A CB -0.392 18.647 19.000 0.065 0.000 1.011 112 A HN 0.597 nan 8.150 nan 0.000 0.494 113 P HA 0.237 nan 4.420 nan 0.000 0.278 113 P C -0.647 176.604 177.300 -0.082 0.000 1.238 113 P CA -0.267 62.790 63.100 -0.072 0.000 0.794 113 P CB 1.090 32.526 31.700 -0.440 0.000 0.955 114 S N 0.952 116.645 115.700 -0.012 0.000 2.438 114 S HA 0.410 4.880 4.470 0.000 0.000 0.293 114 S C 0.220 174.619 174.600 -0.335 0.000 1.141 114 S CA -0.761 57.349 58.200 -0.150 0.000 1.080 114 S CB 0.519 63.741 63.200 0.036 0.000 0.978 114 S HN 0.227 nan 8.310 nan 0.000 0.479 115 V N 3.799 123.349 119.914 -0.606 0.000 2.532 115 V HA 0.623 4.743 4.120 0.000 0.000 0.295 115 V C -0.773 174.774 176.094 -0.912 0.000 1.041 115 V CA -0.527 61.458 62.300 -0.525 0.000 0.926 115 V CB 0.506 32.122 31.823 -0.346 0.000 0.992 115 V HN 0.839 nan 8.190 nan 0.000 0.457 116 F N 3.694 123.565 119.950 -0.131 0.000 2.601 116 F HA 0.657 5.184 4.527 0.000 0.000 0.309 116 F C -0.364 175.213 175.800 -0.372 0.000 1.089 116 F CA -0.570 57.269 58.000 -0.268 0.000 0.940 116 F CB 1.957 40.762 39.000 -0.325 0.000 1.273 116 F HN 0.300 nan 8.300 nan 0.000 0.450 117 I N 2.359 122.782 120.570 -0.245 0.000 2.509 117 I HA 0.591 4.761 4.170 0.000 0.000 0.293 117 I C -1.718 174.172 176.117 -0.378 0.000 1.020 117 I CA -0.644 60.578 61.300 -0.131 0.000 1.088 117 I CB 1.275 39.404 38.000 0.216 0.000 1.267 117 I HN 0.424 nan 8.210 nan 0.000 0.430 118 F N 7.910 127.983 119.950 0.204 0.000 2.493 118 F HA 0.556 5.083 4.527 0.000 0.000 0.329 118 F C -2.179 173.540 175.800 -0.135 0.000 1.126 118 F CA -2.459 55.546 58.000 0.008 0.000 0.937 118 F CB 1.140 40.152 39.000 0.020 0.000 1.146 118 F HN 0.236 nan 8.300 nan 0.000 0.442 119 P HA 0.176 nan 4.420 nan 0.000 0.274 119 P C -2.609 174.540 177.300 -0.251 0.000 1.231 119 P CA -1.494 61.227 63.100 -0.631 0.000 0.790 119 P CB 0.057 31.173 31.700 -0.972 0.000 0.951 120 P HA -0.038 nan 4.420 nan 0.000 0.265 120 P C 0.397 177.577 177.300 -0.201 0.000 1.187 120 P CA 0.385 63.315 63.100 -0.284 0.000 0.766 120 P CB 0.083 31.469 31.700 -0.523 0.000 0.820 121 S N 1.506 117.118 115.700 -0.146 0.000 2.579 121 S HA 0.024 4.494 4.470 0.000 0.000 0.275 121 S C 0.936 175.483 174.600 -0.088 0.000 1.345 121 S CA -0.080 58.058 58.200 -0.103 0.000 1.031 121 S CB 0.340 63.486 63.200 -0.088 0.000 0.892 121 S HN 0.297 nan 8.310 nan 0.000 0.529 122 D N 1.298 121.665 120.400 -0.056 0.000 2.092 122 D HA -0.135 4.505 4.640 0.000 0.000 0.193 122 D C 1.822 178.100 176.300 -0.037 0.000 0.994 122 D CA 1.959 55.939 54.000 -0.034 0.000 0.828 122 D CB -0.505 40.284 40.800 -0.018 0.000 0.963 122 D HN 0.916 nan 8.370 nan 0.000 0.450 123 E N 0.318 120.494 120.200 -0.041 0.000 2.086 123 E HA -0.307 4.043 4.350 0.000 0.000 0.200 123 E C 2.028 178.601 176.600 -0.044 0.000 1.012 123 E CA 1.583 57.960 56.400 -0.038 0.000 0.812 123 E CB -0.049 29.628 29.700 -0.040 0.000 0.743 123 E HN 0.294 nan 8.360 nan 0.000 0.453 124 Q N -0.417 119.346 119.800 -0.061 0.000 2.079 124 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 124 Q C 2.201 178.160 176.000 -0.069 0.000 0.974 124 Q CA 1.054 56.815 55.803 -0.070 0.000 0.840 124 Q CB -0.017 28.663 28.738 -0.096 0.000 0.898 124 Q HN 0.296 nan 8.270 nan 0.000 0.430 125 L N 1.609 122.787 121.223 -0.076 0.000 2.043 125 L HA -0.232 4.108 4.340 0.000 0.000 0.212 125 L C 2.221 179.079 176.870 -0.020 0.000 1.075 125 L CA 1.820 56.628 54.840 -0.053 0.000 0.752 125 L CB -0.929 41.113 42.059 -0.028 0.000 0.891 125 L HN 0.212 nan 8.230 nan 0.000 0.432 126 K N -0.500 119.890 120.400 -0.017 0.000 2.144 126 K HA -0.182 4.138 4.320 0.000 0.000 0.209 126 K C 1.490 178.084 176.600 -0.011 0.000 1.047 126 K CA 1.759 58.041 56.287 -0.010 0.000 0.927 126 K CB -0.166 32.327 32.500 -0.012 0.000 0.716 126 K HN 0.512 nan 8.250 nan 0.000 0.454 127 S N -1.610 114.079 115.700 -0.019 0.000 2.561 127 S HA 0.297 4.768 4.470 0.000 0.000 0.245 127 S C 0.938 175.528 174.600 -0.018 0.000 1.001 127 S CA 0.095 58.285 58.200 -0.018 0.000 1.002 127 S CB 0.902 64.088 63.200 -0.022 0.000 0.805 127 S HN 0.455 nan 8.310 nan 0.000 0.458 128 G N 1.022 109.813 108.800 -0.014 0.000 2.241 128 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 128 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 128 G C 0.280 175.172 174.900 -0.013 0.000 0.998 128 G CA 0.300 45.395 45.100 -0.007 0.000 0.621 128 G HN 1.433 nan 8.290 nan 0.000 0.519 129 T N -1.900 112.633 114.554 -0.035 0.000 2.908 129 T HA 0.906 5.256 4.350 0.000 0.000 0.290 129 T C -0.374 174.264 174.700 -0.104 0.000 1.034 129 T CA 0.475 62.545 62.100 -0.051 0.000 1.010 129 T CB 2.361 71.203 68.868 -0.044 0.000 1.068 129 T HN 1.859 nan 8.240 nan 0.000 0.481 130 A N 1.370 124.103 122.820 -0.144 0.000 2.371 130 A HA 0.738 5.058 4.320 0.000 0.000 0.311 130 A C -0.230 177.212 177.584 -0.237 0.000 1.068 130 A CA -0.851 51.019 52.037 -0.278 0.000 0.744 130 A CB 1.644 20.330 19.000 -0.523 0.000 1.239 130 A HN 0.780 nan 8.150 nan 0.000 0.435 131 S N 1.322 116.884 115.700 -0.231 0.000 2.667 131 S HA 0.436 4.906 4.470 0.000 0.000 0.304 131 S C -0.411 174.101 174.600 -0.145 0.000 1.135 131 S CA -0.393 57.710 58.200 -0.162 0.000 1.125 131 S CB 0.825 63.966 63.200 -0.099 0.000 0.996 131 S HN 0.615 nan 8.310 nan 0.000 0.474 132 V N 4.215 124.020 119.914 -0.181 0.000 2.432 132 V HA 0.417 4.537 4.120 0.000 0.000 0.271 132 V C 0.051 176.192 176.094 0.077 0.000 1.046 132 V CA -0.574 61.682 62.300 -0.073 0.000 0.945 132 V CB 1.007 32.703 31.823 -0.213 0.000 0.992 132 V HN 0.561 nan 8.190 nan 0.000 0.471 133 V N 4.152 124.284 119.914 0.364 0.000 2.495 133 V HA 0.403 4.523 4.120 0.000 0.000 0.298 133 V C -0.119 176.370 176.094 0.658 0.000 1.031 133 V CA -0.495 62.105 62.300 0.499 0.000 0.871 133 V CB 1.772 33.831 31.823 0.394 0.000 0.988 133 V HN 1.001 nan 8.190 nan 0.000 0.432 134 c N 6.729 125.683 118.600 0.590 0.000 2.345 134 c HA 0.628 5.198 4.570 0.000 0.000 0.323 134 c C -0.376 173.870 174.090 0.260 0.000 1.276 134 c CA -0.568 55.941 56.329 0.300 0.000 1.543 134 c CB 0.204 42.682 42.510 -0.054 0.000 2.211 134 c HN 0.922 nan 8.230 nan 0.000 0.493 135 L N 6.439 127.822 121.223 0.266 0.000 2.296 135 L HA 0.608 4.948 4.340 0.000 0.000 0.286 135 L C -1.269 175.728 176.870 0.212 0.000 1.023 135 L CA -0.477 54.552 54.840 0.315 0.000 0.812 135 L CB 1.397 43.754 42.059 0.497 0.000 1.223 135 L HN 0.656 nan 8.230 nan 0.000 0.421 136 L N 5.343 126.669 121.223 0.172 0.000 2.294 136 L HA 0.408 4.748 4.340 0.000 0.000 0.283 136 L C -0.304 176.753 176.870 0.311 0.000 1.015 136 L CA -0.051 54.838 54.840 0.082 0.000 0.831 136 L CB 1.322 43.295 42.059 -0.143 0.000 1.217 136 L HN 0.515 nan 8.230 nan 0.000 0.420 137 N N 2.543 121.426 118.700 0.304 0.000 2.400 137 N HA 0.341 5.081 4.740 0.000 0.000 0.288 137 N C -0.722 174.985 175.510 0.328 0.000 1.024 137 N CA -0.481 52.772 53.050 0.338 0.000 0.894 137 N CB 0.788 39.485 38.487 0.350 0.000 1.173 137 N HN 0.511 nan 8.380 nan 0.000 0.487 138 N N 1.495 120.331 118.700 0.227 0.000 2.629 138 N HA -0.243 4.497 4.740 0.000 0.000 0.278 138 N C -1.308 174.305 175.510 0.173 0.000 1.102 138 N CA 0.620 53.734 53.050 0.107 0.000 0.759 138 N CB -1.314 37.222 38.487 0.082 0.000 0.911 138 N HN 0.418 nan 8.380 nan 0.000 0.553 139 F N -0.971 119.020 119.950 0.068 0.000 2.640 139 F HA 0.853 5.380 4.527 0.000 0.000 0.324 139 F C -0.690 175.268 175.800 0.262 0.000 1.077 139 F CA -1.501 56.544 58.000 0.076 0.000 0.965 139 F CB 1.314 40.217 39.000 -0.162 0.000 1.351 139 F HN 0.055 nan 8.300 nan 0.000 0.487 140 Y N 1.674 122.201 120.300 0.377 0.000 2.480 140 Y HA 0.579 5.129 4.550 0.000 0.000 0.329 140 Y C -3.070 173.105 175.900 0.459 0.000 1.127 140 Y CA -2.050 56.258 58.100 0.346 0.000 1.037 140 Y CB 2.578 41.112 38.460 0.123 0.000 1.320 140 Y HN 0.536 nan 8.280 nan 0.000 0.446 141 P HA 0.290 nan 4.420 nan 0.000 0.297 141 P C 0.041 177.353 177.300 0.020 0.000 1.307 141 P CA -0.304 62.327 63.100 -0.781 0.000 0.773 141 P CB 1.336 32.576 31.700 -0.767 0.000 1.265 142 R N -0.153 120.257 120.500 -0.150 0.000 2.120 142 R HA -0.074 4.266 4.340 0.000 0.000 0.234 142 R C 0.339 176.675 176.300 0.060 0.000 1.123 142 R CA 1.039 57.000 56.100 -0.231 0.000 0.975 142 R CB -0.116 29.782 30.300 -0.670 0.000 0.866 142 R HN 0.487 nan 8.270 nan 0.000 0.446 143 E N 1.082 121.297 120.200 0.023 0.000 2.265 143 E HA 0.291 4.641 4.350 0.000 0.000 0.272 143 E C -0.896 175.765 176.600 0.102 0.000 1.067 143 E CA 0.066 56.482 56.400 0.026 0.000 0.900 143 E CB 1.273 30.952 29.700 -0.036 0.000 1.017 143 E HN 0.298 nan 8.360 nan 0.000 0.431 144 A N 3.262 126.125 122.820 0.072 0.000 2.539 144 A HA 0.609 4.929 4.320 0.000 0.000 0.296 144 A C -0.817 176.744 177.584 -0.037 0.000 1.073 144 A CA -0.959 51.091 52.037 0.022 0.000 0.700 144 A CB 1.610 20.522 19.000 -0.147 0.000 1.296 144 A HN 0.422 nan 8.150 nan 0.000 0.405 145 K N 1.048 121.409 120.400 -0.066 0.000 2.394 145 K HA 0.630 4.950 4.320 0.000 0.000 0.260 145 K C -1.639 174.889 176.600 -0.119 0.000 0.967 145 K CA -0.259 55.984 56.287 -0.073 0.000 0.855 145 K CB 1.580 34.044 32.500 -0.059 0.000 1.101 145 K HN 0.461 nan 8.250 nan 0.000 0.433 146 V N 4.496 124.335 119.914 -0.125 0.000 2.448 146 V HA 0.398 4.518 4.120 0.000 0.000 0.295 146 V C -0.685 175.290 176.094 -0.199 0.000 1.025 146 V CA -0.769 61.409 62.300 -0.203 0.000 0.859 146 V CB 1.583 33.278 31.823 -0.214 0.000 0.988 146 V HN 0.770 nan 8.190 nan 0.000 0.431 147 Q N 2.771 122.415 119.800 -0.259 0.000 2.347 147 Q HA 0.459 4.799 4.340 0.000 0.000 0.271 147 Q C -1.662 174.191 176.000 -0.244 0.000 1.064 147 Q CA -0.508 55.194 55.803 -0.168 0.000 0.800 147 Q CB 2.863 31.550 28.738 -0.084 0.000 1.304 147 Q HN 0.732 nan 8.270 nan 0.000 0.438 148 W N 1.959 123.256 121.300 -0.005 0.000 2.365 148 W HA 0.419 5.079 4.660 0.000 0.000 0.316 148 W C -0.089 176.406 176.519 -0.039 0.000 1.164 148 W CA -0.371 56.972 57.345 -0.002 0.000 1.204 148 W CB 1.087 30.566 29.460 0.031 0.000 1.213 148 W HN 0.230 nan 8.180 nan 0.000 0.539 149 K N 2.604 123.126 120.400 0.204 0.000 2.572 149 K HA 0.380 4.700 4.320 0.000 0.000 0.244 149 K C -1.219 175.352 176.600 -0.048 0.000 0.965 149 K CA -0.598 55.711 56.287 0.037 0.000 0.943 149 K CB 1.500 33.984 32.500 -0.026 0.000 1.154 149 K HN 0.170 nan 8.250 nan 0.000 0.447 150 V N 4.034 123.853 119.914 -0.158 0.000 2.334 150 V HA 0.063 4.183 4.120 0.000 0.000 0.267 150 V C 0.094 175.884 176.094 -0.507 0.000 1.040 150 V CA -0.360 61.667 62.300 -0.455 0.000 0.866 150 V CB 0.782 32.298 31.823 -0.512 0.000 1.019 150 V HN 0.876 nan 8.190 nan 0.000 0.468 151 D N 5.110 125.236 120.400 -0.457 0.000 2.689 151 D HA -0.201 4.439 4.640 0.000 0.000 0.237 151 D C 1.006 177.182 176.300 -0.207 0.000 1.148 151 D CA 1.001 54.819 54.000 -0.305 0.000 0.656 151 D CB -0.665 39.951 40.800 -0.307 0.000 1.050 151 D HN 0.880 nan 8.370 nan 0.000 0.426 152 N N -3.078 115.522 118.700 -0.167 0.000 2.900 152 N HA -0.245 4.495 4.740 0.000 0.000 0.240 152 N C 0.298 175.751 175.510 -0.095 0.000 0.953 152 N CA 1.466 54.450 53.050 -0.109 0.000 0.950 152 N CB -1.288 37.148 38.487 -0.086 0.000 1.102 152 N HN 0.596 nan 8.380 nan 0.000 0.593 153 A N 1.236 123.981 122.820 -0.125 0.000 2.404 153 A HA 0.411 4.731 4.320 0.000 0.000 0.273 153 A C 0.691 178.240 177.584 -0.058 0.000 1.144 153 A CA -0.297 51.683 52.037 -0.094 0.000 0.806 153 A CB 0.348 19.274 19.000 -0.124 0.000 1.080 153 A HN 0.313 nan 8.150 nan 0.000 0.509 154 L N 3.502 124.708 121.223 -0.027 0.000 2.477 154 L HA 0.069 4.409 4.340 0.000 0.000 0.272 154 L C -0.100 176.786 176.870 0.027 0.000 1.157 154 L CA 0.035 54.878 54.840 0.005 0.000 0.889 154 L CB 0.460 42.519 42.059 0.001 0.000 1.158 154 L HN 0.725 nan 8.230 nan 0.000 0.473 155 Q N 3.622 123.467 119.800 0.076 0.000 2.260 155 Q HA 0.460 4.800 4.340 0.000 0.000 0.242 155 Q C -0.432 175.628 176.000 0.100 0.000 0.932 155 Q CA -0.322 55.536 55.803 0.092 0.000 0.891 155 Q CB 1.913 30.737 28.738 0.143 0.000 1.222 155 Q HN 0.735 nan 8.270 nan 0.000 0.453 156 S N -2.234 113.512 115.700 0.075 0.000 2.542 156 S HA 0.598 5.068 4.470 0.000 0.000 0.276 156 S C 0.307 174.939 174.600 0.053 0.000 1.148 156 S CA -0.171 58.071 58.200 0.070 0.000 0.886 156 S CB 1.481 64.710 63.200 0.049 0.000 1.109 156 S HN 0.991 nan 8.310 nan 0.000 0.458 157 G N 2.038 110.871 108.800 0.055 0.000 2.159 157 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 157 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 157 G C 0.077 174.998 174.900 0.035 0.000 0.977 157 G CA 0.523 45.648 45.100 0.041 0.000 0.652 157 G HN 1.721 nan 8.290 nan 0.000 0.531 158 N N -0.468 118.254 118.700 0.036 0.000 2.307 158 N HA 0.363 5.103 4.740 0.000 0.000 0.248 158 N C 0.070 175.576 175.510 -0.006 0.000 1.322 158 N CA 0.657 53.714 53.050 0.010 0.000 0.861 158 N CB 0.189 38.674 38.487 -0.003 0.000 1.303 158 N HN 0.988 nan 8.380 nan 0.000 0.498 159 S N -0.687 115.041 115.700 0.047 0.000 2.599 159 S HA 0.636 5.106 4.470 0.000 0.000 0.287 159 S C -1.124 173.545 174.600 0.115 0.000 1.105 159 S CA -0.586 57.666 58.200 0.087 0.000 0.899 159 S CB 2.593 65.932 63.200 0.232 0.000 1.100 159 S HN 0.110 nan 8.310 nan 0.000 0.482 160 Q N 0.678 120.560 119.800 0.136 0.000 2.263 160 Q HA 0.364 4.704 4.340 0.000 0.000 0.266 160 Q C -1.318 174.763 176.000 0.136 0.000 1.002 160 Q CA -0.394 55.477 55.803 0.113 0.000 0.790 160 Q CB 2.476 31.259 28.738 0.076 0.000 1.272 160 Q HN 0.762 nan 8.270 nan 0.000 0.435 161 E N 0.787 121.057 120.200 0.118 0.000 2.283 161 E HA 0.526 4.876 4.350 0.000 0.000 0.271 161 E C -0.854 175.802 176.600 0.094 0.000 1.031 161 E CA -0.412 56.057 56.400 0.114 0.000 0.868 161 E CB 1.959 31.715 29.700 0.095 0.000 1.094 161 E HN 0.273 nan 8.360 nan 0.000 0.401 162 S N 1.050 116.810 115.700 0.100 0.000 2.548 162 S HA 0.403 4.873 4.470 0.000 0.000 0.276 162 S C -1.367 173.290 174.600 0.096 0.000 1.129 162 S CA -0.715 57.537 58.200 0.086 0.000 0.931 162 S CB 1.160 64.409 63.200 0.082 0.000 1.068 162 S HN 0.224 nan 8.310 nan 0.000 0.480 163 V N 3.592 123.554 119.914 0.079 0.000 2.459 163 V HA 0.484 4.604 4.120 0.000 0.000 0.295 163 V C 0.827 176.974 176.094 0.089 0.000 1.029 163 V CA -0.763 61.585 62.300 0.080 0.000 0.874 163 V CB 1.536 33.371 31.823 0.020 0.000 0.985 163 V HN 0.898 nan 8.190 nan 0.000 0.438 164 T N 3.561 118.180 114.554 0.107 0.000 2.940 164 T HA 0.113 4.463 4.350 0.000 0.000 0.309 164 T C 0.212 175.006 174.700 0.157 0.000 1.056 164 T CA 0.327 62.492 62.100 0.108 0.000 1.137 164 T CB 0.426 69.345 68.868 0.085 0.000 0.976 164 T HN 0.862 nan 8.240 nan 0.000 0.547 165 E N 1.973 122.259 120.200 0.143 0.000 2.390 165 E HA 0.114 4.464 4.350 0.000 0.000 0.261 165 E C 0.128 176.687 176.600 -0.067 0.000 1.076 165 E CA -0.244 56.257 56.400 0.168 0.000 0.905 165 E CB 0.519 30.391 29.700 0.286 0.000 0.984 165 E HN 0.550 nan 8.360 nan 0.000 0.427 166 Q N 1.992 121.513 119.800 -0.465 0.000 2.304 166 Q HA -0.127 4.213 4.340 0.000 0.000 0.315 166 Q C -0.825 174.738 176.000 -0.728 0.000 1.075 166 Q CA 0.354 55.541 55.803 -1.027 0.000 0.988 166 Q CB 0.424 28.259 28.738 -1.505 0.000 1.146 166 Q HN 0.483 nan 8.270 nan 0.000 0.383 167 D N 1.090 121.196 120.400 -0.490 0.000 2.382 167 D HA 0.009 4.650 4.640 0.000 0.000 0.245 167 D C 0.585 176.778 176.300 -0.178 0.000 1.120 167 D CA 0.342 54.198 54.000 -0.239 0.000 0.890 167 D CB 0.899 41.591 40.800 -0.180 0.000 1.201 167 D HN 0.559 nan 8.370 nan 0.000 0.433 168 S N 2.413 118.096 115.700 -0.029 0.000 2.562 168 S HA -0.039 4.431 4.470 0.000 0.000 0.221 168 S C 1.425 176.030 174.600 0.009 0.000 0.975 168 S CA 0.297 58.526 58.200 0.048 0.000 0.918 168 S CB 0.040 63.315 63.200 0.125 0.000 0.772 168 S HN 0.565 nan 8.310 nan 0.000 0.531 169 K N 2.044 122.428 120.400 -0.026 0.000 2.286 169 K HA 0.101 4.421 4.320 0.000 0.000 0.203 169 K C 0.939 177.507 176.600 -0.052 0.000 1.078 169 K CA 1.138 57.410 56.287 -0.025 0.000 0.957 169 K CB 0.057 32.549 32.500 -0.013 0.000 1.018 169 K HN 0.418 nan 8.250 nan 0.000 0.484 170 D N -1.187 119.166 120.400 -0.078 0.000 2.407 170 D HA 0.174 4.814 4.640 0.000 0.000 0.208 170 D C -0.188 176.017 176.300 -0.158 0.000 1.083 170 D CA 0.073 54.016 54.000 -0.094 0.000 0.844 170 D CB 0.824 41.583 40.800 -0.068 0.000 0.967 170 D HN 0.052 nan 8.370 nan 0.000 0.506 171 S N -0.590 114.983 115.700 -0.213 0.000 3.476 171 S HA -0.198 4.272 4.470 0.000 0.000 0.309 171 S C 0.450 174.786 174.600 -0.439 0.000 1.222 171 S CA 1.055 59.054 58.200 -0.335 0.000 0.922 171 S CB -2.384 60.624 63.200 -0.319 0.000 1.023 171 S HN 0.803 nan 8.310 nan 0.000 0.591 172 T N -1.048 113.283 114.554 -0.372 0.000 2.944 172 T HA 0.747 5.097 4.350 0.000 0.000 0.284 172 T C -0.246 174.114 174.700 -0.567 0.000 1.010 172 T CA -0.627 61.252 62.100 -0.368 0.000 1.025 172 T CB 1.116 69.883 68.868 -0.167 0.000 1.079 172 T HN 0.192 nan 8.240 nan 0.000 0.516 173 Y N -0.336 119.699 120.300 -0.441 0.000 2.534 173 Y HA 0.633 5.183 4.550 0.000 0.000 0.329 173 Y C 0.668 176.216 175.900 -0.586 0.000 1.154 173 Y CA -0.913 56.863 58.100 -0.540 0.000 1.192 173 Y CB 2.335 40.376 38.460 -0.698 0.000 1.275 173 Y HN 0.713 nan 8.280 nan 0.000 0.491 174 S N 1.885 117.549 115.700 -0.059 0.000 2.548 174 S HA 0.672 5.142 4.470 0.000 0.000 0.286 174 S C -1.657 173.095 174.600 0.254 0.000 1.098 174 S CA -0.794 57.502 58.200 0.161 0.000 0.930 174 S CB 1.750 65.039 63.200 0.149 0.000 1.070 174 S HN 0.565 nan 8.310 nan 0.000 0.480 175 L N 2.496 123.950 121.223 0.386 0.000 2.408 175 L HA 0.775 5.115 4.340 0.000 0.000 0.268 175 L C -0.635 176.362 176.870 0.213 0.000 0.986 175 L CA -0.282 54.726 54.840 0.281 0.000 0.820 175 L CB 1.922 44.177 42.059 0.327 0.000 1.303 175 L HN 0.770 nan 8.230 nan 0.000 0.411 176 S N 2.373 118.180 115.700 0.177 0.000 2.501 176 S HA 0.674 5.144 4.470 0.000 0.000 0.301 176 S C -0.671 174.040 174.600 0.185 0.000 1.096 176 S CA -0.557 57.755 58.200 0.187 0.000 1.063 176 S CB 1.826 65.129 63.200 0.173 0.000 1.042 176 S HN 0.639 nan 8.310 nan 0.000 0.494 177 S N 2.051 117.894 115.700 0.239 0.000 2.596 177 S HA 0.576 5.046 4.470 0.000 0.000 0.318 177 S C -0.892 173.987 174.600 0.466 0.000 1.097 177 S CA -0.493 57.897 58.200 0.317 0.000 1.080 177 S CB 0.771 64.135 63.200 0.273 0.000 0.991 177 S HN 0.810 nan 8.310 nan 0.000 0.471 178 T N 5.631 120.374 114.554 0.316 0.000 2.770 178 T HA 0.375 4.725 4.350 0.000 0.000 0.297 178 T C -0.471 174.252 174.700 0.037 0.000 0.997 178 T CA -0.335 61.878 62.100 0.189 0.000 0.949 178 T CB 0.626 69.555 68.868 0.101 0.000 0.941 178 T HN 0.540 nan 8.240 nan 0.000 0.457 179 L N 4.521 125.593 121.223 -0.251 0.000 2.290 179 L HA 0.507 4.847 4.340 0.000 0.000 0.284 179 L C -0.131 176.563 176.870 -0.294 0.000 1.078 179 L CA 0.344 54.866 54.840 -0.530 0.000 0.815 179 L CB 0.858 42.094 42.059 -1.371 0.000 1.162 179 L HN 0.547 nan 8.230 nan 0.000 0.435 180 T N 6.761 121.210 114.554 -0.176 0.000 2.833 180 T HA 0.657 5.007 4.350 0.000 0.000 0.297 180 T C -0.522 174.138 174.700 -0.068 0.000 1.015 180 T CA -0.358 61.676 62.100 -0.110 0.000 0.963 180 T CB 0.613 69.442 68.868 -0.065 0.000 0.955 180 T HN 0.437 nan 8.240 nan 0.000 0.449 181 L N 1.175 122.368 121.223 -0.048 0.000 2.279 181 L HA 0.800 5.140 4.340 0.000 0.000 0.262 181 L C 0.659 177.540 176.870 0.018 0.000 1.019 181 L CA -1.321 53.530 54.840 0.018 0.000 0.823 181 L CB 1.202 43.323 42.059 0.104 0.000 1.358 181 L HN 0.579 nan 8.230 nan 0.000 0.432 182 S N -0.901 114.826 115.700 0.045 0.000 2.593 182 S HA 0.179 4.649 4.470 0.000 0.000 0.269 182 S C 0.873 175.516 174.600 0.071 0.000 1.334 182 S CA -0.384 57.839 58.200 0.039 0.000 1.015 182 S CB 1.016 64.238 63.200 0.037 0.000 0.912 182 S HN 0.781 nan 8.310 nan 0.000 0.541 183 K N 1.347 121.778 120.400 0.053 0.000 2.020 183 K HA -0.217 4.103 4.320 0.000 0.000 0.212 183 K C 2.314 178.991 176.600 0.128 0.000 1.050 183 K CA 1.637 57.979 56.287 0.092 0.000 0.929 183 K CB -1.019 31.514 32.500 0.055 0.000 0.714 183 K HN 0.828 nan 8.250 nan 0.000 0.443 184 A N 1.458 124.322 122.820 0.075 0.000 1.917 184 A HA -0.236 4.084 4.320 0.000 0.000 0.219 184 A C 1.668 179.281 177.584 0.047 0.000 1.182 184 A CA 2.317 54.384 52.037 0.049 0.000 0.633 184 A CB -0.630 18.386 19.000 0.026 0.000 0.819 184 A HN 0.442 nan 8.150 nan 0.000 0.448 185 D N -2.111 118.340 120.400 0.084 0.000 2.103 185 D HA -0.106 4.534 4.640 0.000 0.000 0.199 185 D C 1.711 178.121 176.300 0.184 0.000 0.978 185 D CA 1.431 55.490 54.000 0.099 0.000 0.829 185 D CB -0.475 40.406 40.800 0.135 0.000 0.981 185 D HN 0.577 nan 8.370 nan 0.000 0.464 186 Y N 1.851 122.233 120.300 0.137 0.000 2.207 186 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 186 Y C 1.871 177.876 175.900 0.174 0.000 1.156 186 Y CA 1.354 59.587 58.100 0.222 0.000 1.182 186 Y CB 0.095 38.594 38.460 0.066 0.000 0.979 186 Y HN -0.116 nan 8.280 nan 0.000 0.521 187 E N 0.681 120.928 120.200 0.077 0.000 2.265 187 E HA -0.194 4.156 4.350 0.000 0.000 0.196 187 E C 1.844 178.381 176.600 -0.104 0.000 0.996 187 E CA 1.456 57.840 56.400 -0.026 0.000 0.832 187 E CB -0.202 29.515 29.700 0.027 0.000 0.756 187 E HN 0.708 nan 8.360 nan 0.000 0.491 188 K N -0.023 120.272 120.400 -0.174 0.000 2.367 188 K HA 0.027 4.347 4.320 0.000 0.000 0.194 188 K C 0.006 176.373 176.600 -0.388 0.000 1.027 188 K CA 0.202 56.308 56.287 -0.302 0.000 1.075 188 K CB 0.189 32.460 32.500 -0.382 0.000 0.845 188 K HN 0.114 nan 8.250 nan 0.000 0.529 189 H N 0.045 119.082 119.070 -0.054 0.000 2.679 189 H HA 0.257 4.813 4.556 0.000 0.000 0.367 189 H C 0.204 175.482 175.328 -0.084 0.000 1.162 189 H CA -0.906 55.068 56.048 -0.123 0.000 1.181 189 H CB 2.813 32.410 29.762 -0.274 0.000 1.693 189 H HN -0.120 nan 8.280 nan 0.000 0.538 190 K N 1.131 121.544 120.400 0.022 0.000 2.190 190 K HA 0.175 4.495 4.320 0.000 0.000 0.202 190 K C -0.278 176.317 176.600 -0.009 0.000 1.045 190 K CA 0.347 56.651 56.287 0.029 0.000 0.976 190 K CB 0.698 33.204 32.500 0.009 0.000 0.849 190 K HN 0.281 nan 8.250 nan 0.000 0.468 191 V N 2.889 122.687 119.914 -0.193 0.000 2.368 191 V HA 0.197 4.317 4.120 0.000 0.000 0.266 191 V C -1.180 174.619 176.094 -0.492 0.000 1.045 191 V CA -0.460 61.696 62.300 -0.240 0.000 0.899 191 V CB 0.358 32.075 31.823 -0.177 0.000 1.006 191 V HN 0.121 nan 8.190 nan 0.000 0.470 192 Y N 3.207 123.245 120.300 -0.438 0.000 2.341 192 Y HA 0.775 5.325 4.550 0.000 0.000 0.338 192 Y C 0.312 176.031 175.900 -0.300 0.000 0.965 192 Y CA -0.478 57.369 58.100 -0.421 0.000 1.108 192 Y CB 2.058 40.081 38.460 -0.729 0.000 1.180 192 Y HN 0.710 nan 8.280 nan 0.000 0.458 193 A N 1.661 124.543 122.820 0.102 0.000 2.539 193 A HA 0.716 5.036 4.320 0.000 0.000 0.296 193 A C -1.630 175.978 177.584 0.040 0.000 1.073 193 A CA -0.789 51.286 52.037 0.064 0.000 0.700 193 A CB 1.215 20.194 19.000 -0.034 0.000 1.296 193 A HN 0.856 nan 8.150 nan 0.000 0.405 194 c N 1.527 120.010 118.600 -0.195 0.000 2.340 194 c HA 0.812 5.382 4.570 0.000 0.000 0.323 194 c C -0.427 173.448 174.090 -0.358 0.000 1.260 194 c CA -0.244 55.743 56.329 -0.569 0.000 1.464 194 c CB 0.177 42.182 42.510 -0.841 0.000 2.156 194 c HN 1.025 nan 8.230 nan 0.000 0.476 195 E N 4.466 124.466 120.200 -0.335 0.000 2.187 195 E HA 0.717 5.067 4.350 0.000 0.000 0.268 195 E C -1.526 174.940 176.600 -0.223 0.000 0.896 195 E CA -0.516 55.750 56.400 -0.223 0.000 0.766 195 E CB 1.727 31.334 29.700 -0.154 0.000 1.142 195 E HN 0.613 nan 8.360 nan 0.000 0.408 196 V N 3.844 123.643 119.914 -0.192 0.000 2.495 196 V HA 0.450 4.570 4.120 0.000 0.000 0.298 196 V C -0.370 175.645 176.094 -0.131 0.000 1.031 196 V CA -0.711 61.476 62.300 -0.189 0.000 0.871 196 V CB 1.871 33.557 31.823 -0.228 0.000 0.988 196 V HN 0.841 nan 8.190 nan 0.000 0.432 197 T N 3.771 118.262 114.554 -0.106 0.000 2.829 197 T HA 0.721 5.071 4.350 0.000 0.000 0.280 197 T C -0.883 173.811 174.700 -0.009 0.000 0.999 197 T CA -0.443 61.621 62.100 -0.060 0.000 0.983 197 T CB 1.353 70.186 68.868 -0.059 0.000 0.968 197 T HN 0.884 nan 8.240 nan 0.000 0.446 198 H N 0.310 119.306 119.070 -0.123 0.000 3.014 198 H HA 0.340 4.896 4.556 0.000 0.000 0.337 198 H C 0.601 175.889 175.328 -0.068 0.000 1.320 198 H CA -0.567 55.410 56.048 -0.118 0.000 1.128 198 H CB 1.837 31.494 29.762 -0.175 0.000 1.862 198 H HN 0.523 nan 8.280 nan 0.000 0.536 199 Q N 1.294 120.672 119.800 -0.702 0.000 2.123 199 Q HA 0.062 4.402 4.340 0.000 0.000 0.199 199 Q C 1.622 177.517 176.000 -0.175 0.000 0.966 199 Q CA 1.566 57.138 55.803 -0.384 0.000 0.845 199 Q CB -0.112 28.388 28.738 -0.396 0.000 0.907 199 Q HN 0.851 nan 8.270 nan 0.000 0.439 200 G N -0.227 108.537 108.800 -0.061 0.000 2.650 200 G HA2 -0.017 3.943 3.960 0.000 0.000 0.214 200 G HA3 -0.017 3.943 3.960 0.000 0.000 0.214 200 G C 0.109 175.085 174.900 0.127 0.000 1.136 200 G CA -0.047 45.149 45.100 0.160 0.000 0.789 200 G HN 0.121 nan 8.290 nan 0.000 0.536 201 L N 1.184 122.472 121.223 0.109 0.000 2.257 201 L HA 0.394 4.734 4.340 0.000 0.000 0.290 201 L C 1.562 178.434 176.870 0.004 0.000 1.044 201 L CA -0.380 54.485 54.840 0.043 0.000 0.810 201 L CB 1.255 43.330 42.059 0.027 0.000 1.193 201 L HN 0.063 nan 8.230 nan 0.000 0.425 202 S N 2.132 117.830 115.700 -0.003 0.000 2.428 202 S HA 0.071 4.541 4.470 0.000 0.000 0.230 202 S C 0.784 175.371 174.600 -0.021 0.000 1.014 202 S CA 0.648 58.840 58.200 -0.012 0.000 0.957 202 S CB 0.177 63.372 63.200 -0.009 0.000 0.784 202 S HN 0.620 nan 8.310 nan 0.000 0.499 203 S N 1.361 117.045 115.700 -0.026 0.000 2.548 203 S HA 0.570 5.040 4.470 0.000 0.000 0.276 203 S C -2.995 171.578 174.600 -0.046 0.000 1.129 203 S CA -1.188 56.992 58.200 -0.035 0.000 0.931 203 S CB 1.718 64.898 63.200 -0.034 0.000 1.068 203 S HN 0.104 nan 8.310 nan 0.000 0.480 204 P HA 0.058 nan 4.420 nan 0.000 0.257 204 P C -0.909 176.341 177.300 -0.083 0.000 1.189 204 P CA -0.036 63.023 63.100 -0.069 0.000 0.780 204 P CB 0.165 31.824 31.700 -0.068 0.000 0.772 205 V N 5.103 124.956 119.914 -0.102 0.000 2.488 205 V HA 0.123 4.243 4.120 0.000 0.000 0.277 205 V C 0.606 176.618 176.094 -0.136 0.000 1.046 205 V CA 0.547 62.776 62.300 -0.118 0.000 0.986 205 V CB 0.837 32.576 31.823 -0.141 0.000 0.989 205 V HN 0.498 nan 8.190 nan 0.000 0.475 206 T N 5.961 120.443 114.554 -0.119 0.000 2.791 206 T HA 0.426 4.776 4.350 0.000 0.000 0.288 206 T C -0.316 174.319 174.700 -0.107 0.000 0.999 206 T CA -0.678 61.351 62.100 -0.118 0.000 0.952 206 T CB 1.037 69.850 68.868 -0.092 0.000 0.938 206 T HN 0.454 nan 8.240 nan 0.000 0.444 207 K N 2.683 123.011 120.400 -0.120 0.000 2.265 207 K HA 0.636 4.956 4.320 0.000 0.000 0.267 207 K C -0.366 176.229 176.600 -0.008 0.000 0.994 207 K CA -0.420 55.820 56.287 -0.077 0.000 0.860 207 K CB 0.988 33.419 32.500 -0.115 0.000 1.099 207 K HN 0.706 nan 8.250 nan 0.000 0.448 208 S N 2.039 117.762 115.700 0.039 0.000 2.570 208 S HA 0.804 5.274 4.470 0.000 0.000 0.286 208 S C -0.898 173.809 174.600 0.179 0.000 1.099 208 S CA -1.028 57.207 58.200 0.058 0.000 0.913 208 S CB 0.843 64.040 63.200 -0.005 0.000 1.085 208 S HN 0.429 nan 8.310 nan 0.000 0.480 209 F N -0.804 119.231 119.950 0.142 0.000 2.588 209 F HA 0.812 5.339 4.527 0.000 0.000 0.314 209 F C -1.275 174.624 175.800 0.165 0.000 1.069 209 F CA -1.171 56.910 58.000 0.135 0.000 0.931 209 F CB 1.039 40.121 39.000 0.137 0.000 1.260 209 F HN 0.421 nan 8.300 nan 0.000 0.465 210 N N 2.544 121.431 118.700 0.311 0.000 2.444 210 N HA 0.329 5.069 4.740 0.000 0.000 0.262 210 N C -0.396 175.313 175.510 0.332 0.000 0.974 210 N CA -0.729 52.452 53.050 0.218 0.000 0.933 210 N CB 1.444 40.005 38.487 0.123 0.000 1.137 210 N HN 0.674 nan 8.380 nan 0.000 0.498 211 R N 0.000 120.708 120.500 0.347 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.274 56.100 0.290 0.000 0.921 211 R CB 0.000 30.389 30.300 0.149 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535