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 3k9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EFDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYXXXXXX XMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 T N 1.724 116.228 114.554 -0.084 0.000 2.870 2 T HA 0.299 4.656 4.350 0.012 0.000 0.300 2 T C -0.637 173.919 174.700 -0.240 0.000 0.989 2 T CA -0.024 61.961 62.100 -0.192 0.000 1.139 2 T CB 0.431 69.171 68.868 -0.214 0.000 0.920 2 T HN 0.560 nan 8.240 nan 0.000 0.537 3 E N 2.255 122.252 120.200 -0.338 0.000 2.199 3 E HA 0.318 4.675 4.350 0.012 0.000 0.265 3 E C -1.525 174.848 176.600 -0.379 0.000 0.882 3 E CA -0.790 55.467 56.400 -0.239 0.000 0.759 3 E CB 0.891 30.521 29.700 -0.116 0.000 1.148 3 E HN 0.599 nan 8.360 nan 0.000 0.412 4 Y N 3.073 123.371 120.300 -0.003 0.000 2.369 4 Y HA 0.288 4.844 4.550 0.009 0.000 0.337 4 Y C -0.097 175.796 175.900 -0.011 0.000 0.961 4 Y CA -0.829 57.269 58.100 -0.003 0.000 1.186 4 Y CB 1.334 39.800 38.460 0.009 0.000 1.139 4 Y HN 0.246 nan 8.280 nan 0.000 0.494 5 K N 5.665 126.111 120.400 0.075 0.000 2.219 5 K HA 0.366 4.693 4.320 0.012 0.000 0.280 5 K C -0.938 175.639 176.600 -0.037 0.000 1.104 5 K CA -0.081 56.214 56.287 0.014 0.000 0.925 5 K CB 0.288 32.774 32.500 -0.022 0.000 1.261 5 K HN 0.565 nan 8.250 nan 0.000 0.445 6 L N 2.535 123.752 121.223 -0.011 0.000 2.322 6 L HA 0.531 4.878 4.340 0.012 0.000 0.279 6 L C -0.210 176.593 176.870 -0.111 0.000 1.036 6 L CA -1.309 53.494 54.840 -0.062 0.000 0.807 6 L CB 1.380 43.490 42.059 0.084 0.000 1.226 6 L HN 0.149 nan 8.230 nan 0.000 0.433 7 V N 2.645 122.404 119.914 -0.258 0.000 2.540 7 V HA 0.393 4.520 4.120 0.012 0.000 0.302 7 V C -0.152 175.939 176.094 -0.005 0.000 1.035 7 V CA -0.702 61.509 62.300 -0.148 0.000 0.873 7 V CB 2.148 33.818 31.823 -0.256 0.000 0.992 7 V HN 0.450 nan 8.190 nan 0.000 0.428 8 V N 5.650 125.599 119.914 0.059 0.000 2.328 8 V HA 0.599 4.726 4.120 0.012 0.000 0.278 8 V C 0.030 176.154 176.094 0.050 0.000 1.021 8 V CA -0.446 61.883 62.300 0.048 0.000 0.838 8 V CB 1.372 33.223 31.823 0.047 0.000 0.999 8 V HN 0.774 nan 8.190 nan 0.000 0.447 9 V N 2.195 122.129 119.914 0.033 0.000 2.960 9 V HA 1.166 5.293 4.120 0.012 0.000 0.315 9 V C 0.109 176.030 176.094 -0.288 0.000 1.087 9 V CA 0.024 62.296 62.300 -0.046 0.000 0.982 9 V CB 1.635 33.511 31.823 0.089 0.000 1.039 9 V HN 1.358 nan 8.190 nan 0.000 0.437 10 G N 0.456 108.871 108.800 -0.641 0.000 2.356 10 G HA2 0.632 4.599 3.960 0.012 0.000 0.300 10 G HA3 0.632 4.599 3.960 0.012 0.000 0.300 10 G C -0.488 174.078 174.900 -0.557 0.000 1.331 10 G CA -0.191 44.383 45.100 -0.876 0.000 0.905 10 G HN 1.924 nan 8.290 nan 0.000 0.587 11 A N -0.578 122.097 122.820 -0.242 0.000 2.425 11 A HA 0.693 5.020 4.320 0.012 0.000 0.242 11 A C 1.324 178.940 177.584 0.053 0.000 1.077 11 A CA 0.866 52.949 52.037 0.078 0.000 0.781 11 A CB 0.027 19.126 19.000 0.165 0.000 1.020 11 A HN 2.360 nan 8.150 nan 0.000 0.494 12 G N -0.640 108.215 108.800 0.091 0.000 2.321 12 G HA2 0.495 4.462 3.960 0.012 0.000 0.237 12 G HA3 0.495 4.462 3.960 0.012 0.000 0.237 12 G C 1.218 176.157 174.900 0.065 0.000 1.282 12 G CA 0.506 45.647 45.100 0.067 0.000 0.886 12 G HN 2.357 nan 8.290 nan 0.000 0.528 13 G N -0.174 108.658 108.800 0.054 0.000 2.148 13 G HA2 -0.209 3.758 3.960 0.012 0.000 0.254 13 G HA3 -0.209 3.758 3.960 0.012 0.000 0.254 13 G C 1.144 176.076 174.900 0.053 0.000 0.981 13 G CA 0.917 46.053 45.100 0.060 0.000 0.670 13 G HN 1.964 nan 8.290 nan 0.000 0.528 14 V N -2.727 117.209 119.914 0.037 0.000 3.306 14 V HA 0.556 4.683 4.120 0.012 0.000 0.264 14 V C 1.890 177.982 176.094 -0.003 0.000 1.149 14 V CA 1.456 63.771 62.300 0.025 0.000 1.143 14 V CB -0.087 31.750 31.823 0.022 0.000 0.767 14 V HN 2.227 nan 8.190 nan 0.000 0.476 15 G N 0.337 109.138 108.800 0.002 0.000 2.141 15 G HA2 -0.193 3.774 3.960 0.012 0.000 0.164 15 G HA3 -0.193 3.774 3.960 0.012 0.000 0.164 15 G C 0.529 175.406 174.900 -0.038 0.000 1.009 15 G CA 0.260 45.357 45.100 -0.006 0.000 0.677 15 G HN 0.456 nan 8.290 nan 0.000 0.508 16 K N 0.367 120.744 120.400 -0.038 0.000 2.026 16 K HA -0.040 4.287 4.320 0.012 0.000 0.208 16 K C 2.564 179.129 176.600 -0.058 0.000 1.048 16 K CA 1.720 57.982 56.287 -0.042 0.000 0.929 16 K CB -0.228 32.254 32.500 -0.030 0.000 0.713 16 K HN 0.296 nan 8.250 nan 0.000 0.439 17 S N 0.755 116.408 115.700 -0.079 0.000 2.371 17 S HA -0.083 4.394 4.470 0.012 0.000 0.224 17 S C 2.135 176.525 174.600 -0.350 0.000 1.029 17 S CA 1.064 59.148 58.200 -0.194 0.000 0.978 17 S CB -0.163 62.947 63.200 -0.150 0.000 0.833 17 S HN 0.426 nan 8.310 nan 0.000 0.466 18 A N 1.471 124.131 122.820 -0.268 0.000 1.902 18 A HA -0.029 4.298 4.320 0.012 0.000 0.217 18 A C 2.110 179.607 177.584 -0.144 0.000 1.181 18 A CA 1.163 53.065 52.037 -0.225 0.000 0.623 18 A CB -0.759 18.228 19.000 -0.023 0.000 0.818 18 A HN 0.441 nan 8.150 nan 0.000 0.443 19 L N -0.853 120.323 121.223 -0.079 0.000 2.017 19 L HA -0.187 4.160 4.340 0.012 0.000 0.208 19 L C 2.870 179.723 176.870 -0.027 0.000 1.073 19 L CA 1.909 56.746 54.840 -0.005 0.000 0.745 19 L CB -0.862 41.217 42.059 0.034 0.000 0.894 19 L HN 0.361 nan 8.230 nan 0.000 0.432 20 T N 0.072 114.559 114.554 -0.111 0.000 2.684 20 T HA -0.172 4.185 4.350 0.012 0.000 0.267 20 T C 1.853 176.217 174.700 -0.560 0.000 1.036 20 T CA 1.471 63.367 62.100 -0.341 0.000 1.148 20 T CB -0.227 68.391 68.868 -0.416 0.000 0.863 20 T HN 0.208 nan 8.240 nan 0.000 0.436 21 I N 0.925 121.163 120.570 -0.554 0.000 2.493 21 I HA -0.148 4.029 4.170 0.012 0.000 0.254 21 I C 2.712 178.558 176.117 -0.452 0.000 1.160 21 I CA 0.959 61.925 61.300 -0.557 0.000 1.445 21 I CB -0.299 37.346 38.000 -0.591 0.000 1.086 21 I HN 0.205 nan 8.210 nan 0.000 0.433 22 Q N 1.350 120.949 119.800 -0.334 0.000 2.083 22 Q HA -0.184 4.163 4.340 0.012 0.000 0.198 22 Q C 2.068 177.936 176.000 -0.220 0.000 0.969 22 Q CA 1.627 57.295 55.803 -0.224 0.000 0.838 22 Q CB -0.327 28.345 28.738 -0.110 0.000 0.900 22 Q HN 0.422 nan 8.270 nan 0.000 0.436 23 L N -0.410 120.637 121.223 -0.293 0.000 2.046 23 L HA -0.088 4.259 4.340 0.012 0.000 0.208 23 L C 1.885 178.577 176.870 -0.295 0.000 1.077 23 L CA 1.511 56.133 54.840 -0.363 0.000 0.747 23 L CB -0.248 41.366 42.059 -0.742 0.000 0.896 23 L HN 0.325 nan 8.230 nan 0.000 0.432 24 I N -1.421 118.959 120.570 -0.317 0.000 2.731 24 I HA -0.073 4.104 4.170 0.012 0.000 0.260 24 I C 1.817 177.873 176.117 -0.101 0.000 1.138 24 I CA 0.966 62.142 61.300 -0.208 0.000 1.461 24 I CB -0.597 37.266 38.000 -0.229 0.000 1.128 24 I HN 0.431 nan 8.210 nan 0.000 0.438 25 Q N -0.089 119.638 119.800 -0.122 0.000 2.246 25 Q HA 0.191 4.538 4.340 0.012 0.000 0.222 25 Q C -0.231 175.802 176.000 0.054 0.000 0.851 25 Q CA -0.141 55.663 55.803 0.002 0.000 0.945 25 Q CB 0.835 29.597 28.738 0.040 0.000 1.122 25 Q HN 0.324 nan 8.270 nan 0.000 0.508 26 N N 1.427 120.095 118.700 -0.054 0.000 2.747 26 N HA -0.173 4.574 4.740 0.012 0.000 0.249 26 N C -0.984 174.576 175.510 0.083 0.000 1.107 26 N CA 1.565 54.612 53.050 -0.006 0.000 0.707 26 N CB -1.490 37.010 38.487 0.022 0.000 1.054 26 N HN 0.609 nan 8.380 nan 0.000 0.555 27 H N -3.036 116.027 119.070 -0.011 0.000 3.016 27 H HA 0.625 5.188 4.556 0.012 0.000 0.362 27 H C -1.345 174.021 175.328 0.064 0.000 1.233 27 H CA -1.037 55.028 56.048 0.029 0.000 1.124 27 H CB 0.554 30.326 29.762 0.016 0.000 1.850 27 H HN -0.038 nan 8.280 nan 0.000 0.549 28 F N 2.571 122.534 119.950 0.021 0.000 2.420 28 F HA 0.571 5.105 4.527 0.011 0.000 0.342 28 F C -1.242 174.586 175.800 0.047 0.000 1.113 28 F CA -1.011 56.961 58.000 -0.048 0.000 1.059 28 F CB 1.252 40.238 39.000 -0.024 0.000 1.128 28 F HN 0.485 nan 8.300 nan 0.000 0.475 29 V N 6.928 126.392 119.914 -0.751 0.000 2.350 29 V HA 0.158 4.285 4.120 0.012 0.000 0.276 29 V C -0.024 175.450 176.094 -1.034 0.000 1.028 29 V CA -0.397 61.535 62.300 -0.613 0.000 0.860 29 V CB 1.108 32.762 31.823 -0.282 0.000 0.990 29 V HN 0.758 nan 8.190 nan 0.000 0.453 30 D N 2.195 122.170 120.400 -0.708 0.000 2.277 30 D HA -0.031 4.616 4.640 0.012 0.000 0.208 30 D C 0.633 176.844 176.300 -0.148 0.000 0.962 30 D CA 0.788 54.527 54.000 -0.434 0.000 0.865 30 D CB 0.283 41.014 40.800 -0.114 0.000 0.939 30 D HN 0.752 nan 8.370 nan 0.000 0.510 31 E N 0.445 120.602 120.200 -0.071 0.000 2.316 31 E HA 0.317 4.674 4.350 0.012 0.000 0.254 31 E C -1.383 175.298 176.600 0.134 0.000 0.902 31 E CA -0.671 55.746 56.400 0.028 0.000 0.801 31 E CB 0.769 30.477 29.700 0.013 0.000 1.270 31 E HN 0.054 nan 8.360 nan 0.000 0.414 32 F N 1.272 121.185 119.950 -0.061 0.000 2.577 32 F HA 0.285 4.819 4.527 0.012 0.000 0.318 32 F C -0.119 175.672 175.800 -0.015 0.000 1.065 32 F CA -1.036 56.940 58.000 -0.040 0.000 0.929 32 F CB 2.055 41.025 39.000 -0.050 0.000 1.237 32 F HN 0.413 nan 8.300 nan 0.000 0.468 33 D N 4.221 124.363 120.400 -0.431 0.000 2.350 33 D HA 0.262 4.909 4.640 0.012 0.000 0.249 33 D C -2.434 173.837 176.300 -0.048 0.000 1.119 33 D CA -1.131 52.730 54.000 -0.233 0.000 0.886 33 D CB 0.898 41.496 40.800 -0.336 0.000 1.195 33 D HN 0.063 nan 8.370 nan 0.000 0.437 34 P HA 0.081 nan 4.420 nan 0.000 0.267 34 P C -0.721 176.562 177.300 -0.028 0.000 1.200 34 P CA -0.085 63.023 63.100 0.013 0.000 0.772 34 P CB 0.609 32.322 31.700 0.021 0.000 0.855 35 T N 2.923 117.437 114.554 -0.068 0.000 2.882 35 T HA 0.235 4.592 4.350 0.012 0.000 0.287 35 T C 1.509 176.052 174.700 -0.262 0.000 0.992 35 T CA -0.401 61.657 62.100 -0.071 0.000 1.076 35 T CB 0.497 69.371 68.868 0.010 0.000 0.961 35 T HN 0.163 nan 8.240 nan 0.000 0.490 36 I N 0.849 121.356 120.570 -0.105 0.000 2.499 36 I HA 0.291 4.468 4.170 0.012 0.000 0.243 36 I C 0.817 176.934 176.117 -0.001 0.000 1.085 36 I CA 0.774 62.053 61.300 -0.035 0.000 1.422 36 I CB -0.459 37.629 38.000 0.148 0.000 1.165 36 I HN 0.678 nan 8.210 nan 0.000 0.440 37 E N 0.335 120.554 120.200 0.032 0.000 3.127 37 E HA 0.213 4.570 4.350 0.012 0.000 0.338 37 E C -1.926 174.704 176.600 0.050 0.000 1.049 37 E CA -0.245 56.185 56.400 0.050 0.000 0.864 37 E CB 1.511 31.250 29.700 0.064 0.000 1.247 37 E HN 0.092 nan 8.360 nan 0.000 0.452 38 D N 1.569 122.012 120.400 0.071 0.000 2.645 38 D HA 0.459 5.106 4.640 0.012 0.000 0.228 38 D C -1.176 175.147 176.300 0.038 0.000 1.148 38 D CA -0.480 53.538 54.000 0.029 0.000 0.860 38 D CB 2.102 42.946 40.800 0.073 0.000 1.548 38 D HN 0.346 nan 8.370 nan 0.000 0.460 39 S N 0.587 116.218 115.700 -0.114 0.000 2.536 39 S HA 0.703 5.180 4.470 0.012 0.000 0.287 39 S C -1.507 172.962 174.600 -0.217 0.000 1.101 39 S CA -0.656 57.525 58.200 -0.033 0.000 0.950 39 S CB 1.206 64.403 63.200 -0.005 0.000 1.056 39 S HN 0.400 nan 8.310 nan 0.000 0.481 40 Y N 0.879 121.174 120.300 -0.008 0.000 2.462 40 Y HA 0.703 5.260 4.550 0.012 0.000 0.346 40 Y C 0.259 176.144 175.900 -0.025 0.000 0.976 40 Y CA -1.005 57.082 58.100 -0.021 0.000 1.044 40 Y CB 2.108 40.540 38.460 -0.048 0.000 1.230 40 Y HN 0.860 nan 8.280 nan 0.000 0.455 41 R N 3.013 123.583 120.500 0.116 0.000 2.575 41 R HA 0.638 4.985 4.340 0.012 0.000 0.293 41 R C -1.911 174.419 176.300 0.051 0.000 0.983 41 R CA -0.845 55.293 56.100 0.063 0.000 0.887 41 R CB 1.696 32.016 30.300 0.032 0.000 1.184 41 R HN 0.830 nan 8.270 nan 0.000 0.445 42 K N 3.040 123.461 120.400 0.036 0.000 2.550 42 K HA 0.128 4.455 4.320 0.012 0.000 0.252 42 K C -1.700 174.914 176.600 0.024 0.000 0.943 42 K CA -0.607 55.694 56.287 0.024 0.000 0.806 42 K CB 2.231 34.736 32.500 0.009 0.000 1.289 42 K HN 0.643 nan 8.250 nan 0.000 0.435 43 Q N 3.244 123.056 119.800 0.020 0.000 2.279 43 Q HA 0.417 4.764 4.340 0.012 0.000 0.256 43 Q C -0.649 175.361 176.000 0.017 0.000 0.937 43 Q CA -0.583 55.232 55.803 0.020 0.000 0.933 43 Q CB 1.152 29.898 28.738 0.014 0.000 1.189 43 Q HN 0.493 nan 8.270 nan 0.000 0.417 44 V N 0.391 120.315 119.914 0.017 0.000 3.167 44 V HA 0.748 4.875 4.120 0.012 0.000 0.310 44 V C -1.099 174.984 176.094 -0.019 0.000 1.207 44 V CA -0.934 61.370 62.300 0.006 0.000 1.059 44 V CB 2.118 33.951 31.823 0.018 0.000 1.079 44 V HN 0.428 nan 8.190 nan 0.000 0.446 45 V N 1.930 121.817 119.914 -0.046 0.000 2.407 45 V HA 0.590 4.717 4.120 0.012 0.000 0.291 45 V C -0.559 175.433 176.094 -0.169 0.000 1.018 45 V CA -0.153 62.103 62.300 -0.072 0.000 0.842 45 V CB 1.218 33.015 31.823 -0.043 0.000 0.996 45 V HN 0.741 nan 8.190 nan 0.000 0.426 46 I N 4.006 124.444 120.570 -0.220 0.000 2.439 46 I HA 0.452 4.629 4.170 0.012 0.000 0.283 46 I C -0.251 175.733 176.117 -0.221 0.000 1.023 46 I CA -0.460 60.609 61.300 -0.384 0.000 1.100 46 I CB 1.702 39.363 38.000 -0.565 0.000 1.238 46 I HN 0.605 nan 8.210 nan 0.000 0.445 47 D N 5.185 125.482 120.400 -0.173 0.000 2.772 47 D HA -0.195 4.452 4.640 0.012 0.000 0.233 47 D C 1.132 177.395 176.300 -0.061 0.000 1.143 47 D CA 1.523 55.467 54.000 -0.093 0.000 0.700 47 D CB -0.989 39.760 40.800 -0.085 0.000 1.076 47 D HN 1.161 nan 8.370 nan 0.000 0.430 48 G N 0.198 108.963 108.800 -0.058 0.000 2.162 48 G HA2 -0.362 3.605 3.960 0.012 0.000 0.260 48 G HA3 -0.362 3.605 3.960 0.012 0.000 0.260 48 G C 0.055 174.940 174.900 -0.025 0.000 0.976 48 G CA 0.628 45.708 45.100 -0.034 0.000 0.655 48 G HN 0.604 nan 8.290 nan 0.000 0.533 49 E N 1.002 121.183 120.200 -0.032 0.000 2.134 49 E HA 0.489 4.846 4.350 0.012 0.000 0.278 49 E C -0.266 176.331 176.600 -0.005 0.000 0.959 49 E CA -0.380 56.017 56.400 -0.005 0.000 0.783 49 E CB 0.605 30.319 29.700 0.023 0.000 1.095 49 E HN 0.091 nan 8.360 nan 0.000 0.399 50 T N 4.260 118.817 114.554 0.004 0.000 2.761 50 T HA 0.287 4.644 4.350 0.012 0.000 0.296 50 T C -0.109 174.608 174.700 0.030 0.000 0.934 50 T CA -0.386 61.718 62.100 0.007 0.000 1.091 50 T CB -0.289 68.580 68.868 0.003 0.000 0.896 50 T HN 0.603 nan 8.240 nan 0.000 0.515 51 C N 3.040 122.368 119.300 0.047 0.000 3.340 51 C HA 0.883 5.349 4.460 0.012 0.000 0.333 51 C C -1.219 173.816 174.990 0.074 0.000 1.464 51 C CA -1.322 57.746 59.018 0.084 0.000 1.337 51 C CB 0.501 28.386 27.740 0.242 0.000 1.740 51 C HN 0.702 nan 8.230 nan 0.000 0.450 52 L N 1.191 122.458 121.223 0.073 0.000 2.333 52 L HA 0.715 5.062 4.340 0.012 0.000 0.280 52 L C -0.796 176.137 176.870 0.104 0.000 1.004 52 L CA -0.802 54.072 54.840 0.058 0.000 0.820 52 L CB 1.199 43.269 42.059 0.018 0.000 1.247 52 L HN 0.771 nan 8.230 nan 0.000 0.416 53 L N 4.315 125.592 121.223 0.089 0.000 2.255 53 L HA 0.368 4.715 4.340 0.012 0.000 0.289 53 L C -0.739 176.168 176.870 0.061 0.000 1.046 53 L CA -0.545 54.352 54.840 0.095 0.000 0.816 53 L CB 1.271 43.360 42.059 0.049 0.000 1.197 53 L HN 0.606 nan 8.230 nan 0.000 0.427 54 D N 5.021 125.462 120.400 0.067 0.000 2.373 54 D HA 0.437 5.084 4.640 0.012 0.000 0.227 54 D C -0.610 175.727 176.300 0.061 0.000 1.091 54 D CA -0.158 53.875 54.000 0.055 0.000 0.840 54 D CB 0.839 41.660 40.800 0.034 0.000 1.060 54 D HN 0.278 nan 8.370 nan 0.000 0.502 55 I N 4.041 124.661 120.570 0.083 0.000 2.362 55 I HA 0.247 4.424 4.170 0.012 0.000 0.289 55 I C -0.695 175.503 176.117 0.134 0.000 0.994 55 I CA -1.267 60.087 61.300 0.090 0.000 1.158 55 I CB 1.669 39.694 38.000 0.042 0.000 1.315 55 I HN 0.309 nan 8.210 nan 0.000 0.451 56 L N 6.568 127.845 121.223 0.090 0.000 2.264 56 L HA 0.411 4.758 4.340 0.012 0.000 0.289 56 L C -0.522 176.416 176.870 0.114 0.000 1.044 56 L CA 0.131 55.031 54.840 0.100 0.000 0.807 56 L CB 0.934 43.029 42.059 0.060 0.000 1.192 56 L HN 0.437 nan 8.230 nan 0.000 0.425 57 D N 3.062 123.555 120.400 0.155 0.000 2.329 57 D HA 0.363 5.010 4.640 0.012 0.000 0.232 57 D C -0.221 176.139 176.300 0.101 0.000 1.088 57 D CA -0.090 53.991 54.000 0.134 0.000 0.835 57 D CB 1.015 41.937 40.800 0.202 0.000 1.078 57 D HN 0.690 nan 8.370 nan 0.000 0.495 58 T N 0.387 114.985 114.554 0.073 0.000 2.897 58 T HA 0.747 5.104 4.350 0.012 0.000 0.278 58 T C 0.283 174.982 174.700 -0.001 0.000 0.981 58 T CA -0.983 61.151 62.100 0.056 0.000 0.973 58 T CB 1.342 70.266 68.868 0.092 0.000 1.092 58 T HN 0.351 nan 8.240 nan 0.000 0.543 59 A N 0.094 122.883 122.820 -0.052 0.000 2.409 59 A HA 0.601 4.928 4.320 0.012 0.000 0.262 59 A C 1.371 178.925 177.584 -0.050 0.000 1.113 59 A CA -0.196 51.719 52.037 -0.203 0.000 0.790 59 A CB -0.103 18.563 19.000 -0.557 0.000 1.046 59 A HN 1.145 nan 8.150 nan 0.000 0.496 60 G N 0.506 109.277 108.800 -0.049 0.000 2.545 60 G HA2 0.375 4.342 3.960 0.012 0.000 0.212 60 G HA3 0.375 4.342 3.960 0.012 0.000 0.212 60 G C 0.853 175.826 174.900 0.122 0.000 1.144 60 G CA 0.956 46.094 45.100 0.063 0.000 0.813 60 G HN 1.251 nan 8.290 nan 0.000 0.531 61 Q N -0.077 119.762 119.800 0.065 0.000 2.364 61 Q HA 0.520 4.867 4.340 0.012 0.000 0.267 61 Q C 1.249 177.474 176.000 0.376 0.000 0.999 61 Q CA 0.705 56.636 55.803 0.212 0.000 0.886 61 Q CB -0.329 28.581 28.738 0.286 0.000 1.243 61 Q HN 0.672 nan 8.270 nan 0.000 0.415 62 E N 0.625 120.988 120.200 0.272 0.000 2.268 62 E HA 0.015 4.372 4.350 0.012 0.000 0.195 62 E C 1.864 178.566 176.600 0.169 0.000 0.995 62 E CA 1.473 57.993 56.400 0.200 0.000 0.836 62 E CB -0.862 28.903 29.700 0.109 0.000 0.763 62 E HN 1.143 nan 8.360 nan 0.000 0.491 63 E N -0.723 119.548 120.200 0.118 0.000 2.526 63 E HA 0.182 4.539 4.350 0.012 0.000 0.205 63 E C 0.199 176.450 176.600 -0.582 0.000 1.104 63 E CA 0.839 57.061 56.400 -0.295 0.000 0.899 63 E CB -1.069 28.327 29.700 -0.507 0.000 0.838 63 E HN 0.803 nan 8.360 nan 0.000 0.564 73 R N 0.134 120.719 120.500 0.143 0.000 2.148 73 R HA 0.049 4.396 4.340 0.012 0.000 0.223 73 R C 1.510 177.883 176.300 0.122 0.000 1.088 73 R CA 1.889 58.069 56.100 0.132 0.000 0.985 73 R CB -0.788 29.561 30.300 0.081 0.000 0.880 73 R HN 0.526 nan 8.270 nan 0.000 0.451 74 T N -1.341 113.265 114.554 0.087 0.000 3.148 74 T HA 0.087 4.443 4.350 0.012 0.000 0.253 74 T C 1.119 175.836 174.700 0.029 0.000 1.134 74 T CA 0.090 62.222 62.100 0.053 0.000 1.051 74 T CB 0.048 68.935 68.868 0.033 0.000 0.959 74 T HN 0.233 nan 8.240 nan 0.000 0.525 75 G N 0.657 109.471 108.800 0.024 0.000 2.380 75 G HA2 0.275 4.242 3.960 0.012 0.000 0.242 75 G HA3 0.275 4.242 3.960 0.012 0.000 0.242 75 G C 0.277 175.086 174.900 -0.152 0.000 1.298 75 G CA -0.469 44.526 45.100 -0.174 0.000 0.878 75 G HN 0.444 nan 8.290 nan 0.000 0.542 76 E N 0.708 120.796 120.200 -0.187 0.000 2.307 76 E HA 0.204 4.561 4.350 0.012 0.000 0.195 76 E C 1.227 177.779 176.600 -0.081 0.000 0.975 76 E CA 0.419 56.785 56.400 -0.057 0.000 0.878 76 E CB 0.652 30.357 29.700 0.007 0.000 0.845 76 E HN 0.584 nan 8.360 nan 0.000 0.488 77 G N 0.047 108.684 108.800 -0.272 0.000 2.706 77 G HA2 0.529 4.496 3.960 0.012 0.000 0.297 77 G HA3 0.529 4.496 3.960 0.012 0.000 0.297 77 G C -1.564 173.062 174.900 -0.456 0.000 1.403 77 G CA -0.662 44.328 45.100 -0.182 0.000 0.954 77 G HN -0.051 nan 8.290 nan 0.000 0.500 78 F N 0.480 120.426 119.950 -0.006 0.000 2.493 78 F HA 0.490 5.022 4.527 0.009 0.000 0.329 78 F C -0.238 175.540 175.800 -0.036 0.000 1.126 78 F CA -0.853 57.141 58.000 -0.009 0.000 0.937 78 F CB 2.414 41.409 39.000 -0.008 0.000 1.146 78 F HN 0.210 nan 8.300 nan 0.000 0.442 79 L N 3.985 125.246 121.223 0.063 0.000 2.261 79 L HA 0.391 4.738 4.340 0.012 0.000 0.289 79 L C -0.771 176.111 176.870 0.021 0.000 1.059 79 L CA -0.187 54.630 54.840 -0.038 0.000 0.816 79 L CB 0.423 42.354 42.059 -0.212 0.000 1.191 79 L HN 0.686 nan 8.230 nan 0.000 0.431 80 C N 4.839 124.170 119.300 0.052 0.000 2.225 80 C HA 0.540 5.007 4.460 0.012 0.000 0.328 80 C C 0.232 175.266 174.990 0.074 0.000 1.187 80 C CA -1.030 58.025 59.018 0.062 0.000 1.665 80 C CB -0.014 27.799 27.740 0.121 0.000 2.253 80 C HN 0.480 nan 8.230 nan 0.000 0.497 81 V N 5.307 125.217 119.914 -0.008 0.000 2.435 81 V HA 0.659 4.786 4.120 0.012 0.000 0.290 81 V C -0.125 176.025 176.094 0.095 0.000 1.030 81 V CA -0.347 61.943 62.300 -0.016 0.000 0.881 81 V CB 0.996 32.759 31.823 -0.099 0.000 0.983 81 V HN 0.760 nan 8.190 nan 0.000 0.445 82 F N 2.251 122.234 119.950 0.055 0.000 2.654 82 F HA 0.997 5.530 4.527 0.010 0.000 0.334 82 F C -0.123 175.726 175.800 0.081 0.000 1.078 82 F CA -1.508 56.547 58.000 0.092 0.000 0.986 82 F CB 1.564 40.689 39.000 0.209 0.000 1.362 82 F HN 0.562 nan 8.300 nan 0.000 0.498 83 A N 1.533 124.445 122.820 0.153 0.000 2.317 83 A HA 0.587 4.914 4.320 0.012 0.000 0.327 83 A C 0.516 178.200 177.584 0.167 0.000 1.178 83 A CA -0.505 51.537 52.037 0.008 0.000 0.817 83 A CB 0.421 19.452 19.000 0.052 0.000 1.189 83 A HN 1.124 nan 8.150 nan 0.000 0.489 84 I N 0.661 121.246 120.570 0.025 0.000 2.850 84 I HA -0.106 4.071 4.170 0.012 0.000 0.266 84 I C 0.883 177.064 176.117 0.108 0.000 1.257 84 I CA 1.567 62.950 61.300 0.137 0.000 1.465 84 I CB -0.489 37.539 38.000 0.046 0.000 1.091 84 I HN 0.528 nan 8.210 nan 0.000 0.467 85 N N 1.248 119.999 118.700 0.085 0.000 2.328 85 N HA 0.090 4.837 4.740 0.012 0.000 0.247 85 N C -0.568 174.995 175.510 0.089 0.000 1.165 85 N CA -0.269 52.821 53.050 0.067 0.000 0.873 85 N CB -0.670 37.841 38.487 0.040 0.000 1.125 85 N HN 0.663 nan 8.380 nan 0.000 0.513 86 N N -0.346 118.437 118.700 0.138 0.000 2.675 86 N HA 0.148 4.895 4.740 0.012 0.000 0.254 86 N C -0.185 175.434 175.510 0.183 0.000 1.224 86 N CA -0.143 52.996 53.050 0.147 0.000 0.777 86 N CB 0.791 39.373 38.487 0.158 0.000 1.256 86 N HN -0.122 nan 8.380 nan 0.000 0.531 87 T N 0.937 115.570 114.554 0.132 0.000 2.720 87 T HA -0.187 4.169 4.350 0.012 0.000 0.268 87 T C 1.788 176.589 174.700 0.167 0.000 1.037 87 T CA 1.221 63.404 62.100 0.139 0.000 1.144 87 T CB -0.080 68.841 68.868 0.088 0.000 0.864 87 T HN 0.366 nan 8.240 nan 0.000 0.444 88 K N 2.071 122.550 120.400 0.131 0.000 2.063 88 K HA -0.109 4.218 4.320 0.012 0.000 0.208 88 K C 2.488 179.172 176.600 0.140 0.000 1.048 88 K CA 1.980 58.337 56.287 0.115 0.000 0.928 88 K CB -0.780 31.778 32.500 0.096 0.000 0.713 88 K HN 0.425 nan 8.250 nan 0.000 0.442 89 S N -0.402 115.408 115.700 0.182 0.000 2.383 89 S HA -0.180 4.297 4.470 0.012 0.000 0.229 89 S C 2.050 176.784 174.600 0.225 0.000 1.030 89 S CA 1.140 59.474 58.200 0.223 0.000 1.002 89 S CB -0.837 62.517 63.200 0.257 0.000 0.829 89 S HN 0.382 nan 8.310 nan 0.000 0.467 90 F N 2.759 122.711 119.950 0.003 0.000 2.113 90 F HA 0.097 4.630 4.527 0.010 0.000 0.297 90 F C 2.259 177.963 175.800 -0.161 0.000 1.103 90 F CA 1.626 59.438 58.000 -0.313 0.000 1.248 90 F CB -0.619 38.059 39.000 -0.537 0.000 0.999 90 F HN 0.206 nan 8.300 nan 0.000 0.475 91 E N -0.409 119.720 120.200 -0.119 0.000 2.267 91 E HA -0.217 4.140 4.350 0.012 0.000 0.197 91 E C 1.055 177.589 176.600 -0.110 0.000 0.998 91 E CA 1.245 57.546 56.400 -0.164 0.000 0.830 91 E CB -0.200 29.494 29.700 -0.010 0.000 0.751 91 E HN 0.433 nan 8.360 nan 0.000 0.491 92 D N -0.197 120.197 120.400 -0.010 0.000 2.349 92 D HA 0.037 4.683 4.640 0.012 0.000 0.214 92 D C 1.541 177.945 176.300 0.174 0.000 1.063 92 D CA 0.010 54.062 54.000 0.086 0.000 0.847 92 D CB 0.258 41.163 40.800 0.174 0.000 0.933 92 D HN 0.103 nan 8.370 nan 0.000 0.513 93 I N 0.478 121.102 120.570 0.090 0.000 2.226 93 I HA -0.270 3.907 4.170 0.012 0.000 0.245 93 I C 2.187 178.428 176.117 0.206 0.000 1.100 93 I CA 1.231 62.643 61.300 0.187 0.000 1.374 93 I CB -0.683 37.335 38.000 0.029 0.000 1.057 93 I HN 0.139 nan 8.210 nan 0.000 0.413 94 H N 1.372 120.465 119.070 0.038 0.000 2.390 94 H HA -0.204 4.358 4.556 0.011 0.000 0.298 94 H C 2.279 177.575 175.328 -0.053 0.000 1.106 94 H CA 1.890 57.959 56.048 0.034 0.000 1.297 94 H CB 0.033 29.809 29.762 0.023 0.000 1.375 94 H HN 0.369 nan 8.280 nan 0.000 0.509 95 Q N -0.984 118.780 119.800 -0.060 0.000 2.030 95 Q HA -0.222 4.125 4.340 0.012 0.000 0.204 95 Q C 2.026 177.834 176.000 -0.320 0.000 0.986 95 Q CA 2.007 57.664 55.803 -0.244 0.000 0.843 95 Q CB -0.291 28.239 28.738 -0.345 0.000 0.904 95 Q HN 0.625 nan 8.270 nan 0.000 0.420 96 Y N 0.102 120.340 120.300 -0.104 0.000 2.242 96 Y HA -0.181 4.376 4.550 0.011 0.000 0.291 96 Y C 2.528 178.302 175.900 -0.211 0.000 1.137 96 Y CA 1.295 59.326 58.100 -0.114 0.000 1.181 96 Y CB -0.248 38.187 38.460 -0.042 0.000 0.989 96 Y HN 0.072 nan 8.280 nan 0.000 0.527 97 R N 0.633 121.053 120.500 -0.133 0.000 2.096 97 R HA -0.162 4.185 4.340 0.012 0.000 0.235 97 R C 1.939 178.013 176.300 -0.376 0.000 1.127 97 R CA 1.586 57.483 56.100 -0.338 0.000 0.968 97 R CB -0.061 29.868 30.300 -0.618 0.000 0.861 97 R HN 0.146 nan 8.270 nan 0.000 0.440 98 E N 0.714 120.674 120.200 -0.400 0.000 2.051 98 E HA -0.270 4.087 4.350 0.012 0.000 0.192 98 E C 1.866 178.318 176.600 -0.246 0.000 0.991 98 E CA 1.592 57.785 56.400 -0.346 0.000 0.799 98 E CB -0.322 29.169 29.700 -0.348 0.000 0.748 98 E HN 0.553 nan 8.360 nan 0.000 0.449 99 Q N 0.469 120.134 119.800 -0.224 0.000 2.084 99 Q HA -0.134 4.213 4.340 0.012 0.000 0.202 99 Q C 2.258 178.140 176.000 -0.195 0.000 0.978 99 Q CA 1.363 57.061 55.803 -0.174 0.000 0.844 99 Q CB -0.166 28.486 28.738 -0.144 0.000 0.898 99 Q HN 0.252 nan 8.270 nan 0.000 0.426 100 I N 0.605 121.008 120.570 -0.278 0.000 2.142 100 I HA -0.302 3.875 4.170 0.012 0.000 0.240 100 I C 2.359 178.294 176.117 -0.304 0.000 1.078 100 I CA 1.481 62.526 61.300 -0.426 0.000 1.343 100 I CB -0.342 37.248 38.000 -0.684 0.000 1.046 100 I HN 0.178 nan 8.210 nan 0.000 0.405 101 K N 0.173 120.418 120.400 -0.258 0.000 2.211 101 K HA -0.217 4.110 4.320 0.012 0.000 0.204 101 K C 2.277 178.801 176.600 -0.127 0.000 1.047 101 K CA 1.190 57.370 56.287 -0.177 0.000 0.935 101 K CB -0.185 32.211 32.500 -0.172 0.000 0.728 101 K HN 0.288 nan 8.250 nan 0.000 0.452 102 R N 0.793 121.212 120.500 -0.134 0.000 2.052 102 R HA -0.101 4.246 4.340 0.012 0.000 0.226 102 R C 2.416 178.675 176.300 -0.068 0.000 1.145 102 R CA 1.487 57.531 56.100 -0.093 0.000 0.952 102 R CB -0.155 30.087 30.300 -0.097 0.000 0.847 102 R HN 0.155 nan 8.270 nan 0.000 0.431 103 V N -0.327 119.542 119.914 -0.075 0.000 2.515 103 V HA -0.103 4.023 4.120 0.012 0.000 0.250 103 V C 1.637 177.721 176.094 -0.017 0.000 1.058 103 V CA 1.443 63.721 62.300 -0.037 0.000 1.064 103 V CB -0.376 31.433 31.823 -0.024 0.000 0.675 103 V HN 0.146 nan 8.190 nan 0.000 0.461 104 K N -0.750 119.627 120.400 -0.039 0.000 2.305 104 K HA 0.044 4.371 4.320 0.012 0.000 0.199 104 K C 0.799 177.400 176.600 0.001 0.000 1.047 104 K CA 0.798 57.085 56.287 0.000 0.000 0.976 104 K CB -0.456 32.041 32.500 -0.005 0.000 0.765 104 K HN 0.607 nan 8.250 nan 0.000 0.474 105 D N 0.298 120.686 120.400 -0.020 0.000 2.988 105 D HA -0.127 4.520 4.640 0.012 0.000 0.221 105 D C -0.934 175.363 176.300 -0.004 0.000 1.122 105 D CA 0.782 54.775 54.000 -0.012 0.000 0.821 105 D CB -1.054 39.748 40.800 0.002 0.000 1.098 105 D HN 0.214 nan 8.370 nan 0.000 0.433 106 S N -0.773 114.918 115.700 -0.014 0.000 2.537 106 S HA 0.416 4.893 4.470 0.012 0.000 0.270 106 S C -0.262 174.329 174.600 -0.016 0.000 1.142 106 S CA -0.556 57.646 58.200 0.003 0.000 0.870 106 S CB 1.717 64.939 63.200 0.037 0.000 1.112 106 S HN -0.070 nan 8.310 nan 0.000 0.466 107 D N 1.487 121.888 120.400 0.002 0.000 2.339 107 D HA 0.205 4.852 4.640 0.012 0.000 0.217 107 D C -0.516 175.802 176.300 0.030 0.000 1.050 107 D CA 0.182 54.179 54.000 -0.004 0.000 0.856 107 D CB 0.278 41.083 40.800 0.007 0.000 0.922 107 D HN 0.396 nan 8.370 nan 0.000 0.518 108 D N 0.731 121.173 120.400 0.070 0.000 2.456 108 D HA 0.185 4.832 4.640 0.012 0.000 0.287 108 D C -1.291 175.099 176.300 0.150 0.000 1.186 108 D CA -0.368 53.728 54.000 0.160 0.000 0.916 108 D CB 0.438 41.372 40.800 0.223 0.000 1.029 108 D HN -0.237 nan 8.370 nan 0.000 0.498 109 V N 3.272 123.186 119.914 0.001 0.000 2.540 109 V HA 0.472 4.599 4.120 0.012 0.000 0.302 109 V C -2.056 173.955 176.094 -0.139 0.000 1.035 109 V CA -1.916 60.341 62.300 -0.072 0.000 0.873 109 V CB 2.054 33.870 31.823 -0.012 0.000 0.992 109 V HN 0.303 nan 8.190 nan 0.000 0.428 110 P HA 0.321 nan 4.420 nan 0.000 0.264 110 P C -0.623 176.704 177.300 0.045 0.000 1.193 110 P CA 0.180 63.189 63.100 -0.152 0.000 0.763 110 P CB 0.351 31.958 31.700 -0.154 0.000 0.810 111 M N 2.439 122.070 119.600 0.051 0.000 2.426 111 M HA 0.361 4.848 4.480 0.012 0.000 0.289 111 M C -1.968 174.381 176.300 0.081 0.000 1.168 111 M CA -0.751 54.610 55.300 0.101 0.000 0.933 111 M CB 2.124 34.776 32.600 0.087 0.000 1.750 111 M HN -0.073 nan 8.290 nan 0.000 0.494 112 V N 3.736 123.693 119.914 0.071 0.000 2.656 112 V HA 0.512 4.638 4.120 0.012 0.000 0.307 112 V C -0.997 175.160 176.094 0.104 0.000 1.051 112 V CA -0.853 61.486 62.300 0.063 0.000 0.893 112 V CB 1.929 33.741 31.823 -0.018 0.000 0.999 112 V HN 0.745 nan 8.190 nan 0.000 0.426 113 L N 5.916 127.257 121.223 0.197 0.000 2.290 113 L HA 0.599 4.946 4.340 0.012 0.000 0.284 113 L C -0.411 176.614 176.870 0.258 0.000 1.078 113 L CA 0.435 55.464 54.840 0.315 0.000 0.815 113 L CB 1.293 43.634 42.059 0.470 0.000 1.162 113 L HN 0.468 nan 8.230 nan 0.000 0.435 114 V N 4.737 124.742 119.914 0.151 0.000 2.444 114 V HA 0.602 4.729 4.120 0.012 0.000 0.294 114 V C 0.497 176.395 176.094 -0.326 0.000 1.022 114 V CA -0.462 61.771 62.300 -0.112 0.000 0.850 114 V CB 1.465 33.164 31.823 -0.206 0.000 0.992 114 V HN 0.897 nan 8.190 nan 0.000 0.426 115 G N 3.083 111.596 108.800 -0.477 0.000 2.504 115 G HA2 0.406 4.373 3.960 0.012 0.000 0.326 115 G HA3 0.406 4.373 3.960 0.012 0.000 0.326 115 G C -0.394 174.191 174.900 -0.525 0.000 1.073 115 G CA -0.324 44.242 45.100 -0.890 0.000 1.030 115 G HN 0.613 nan 8.290 nan 0.000 0.448 116 N N 1.203 119.614 118.700 -0.482 0.000 2.447 116 N HA 0.321 5.068 4.740 0.012 0.000 0.271 116 N C 0.670 176.067 175.510 -0.189 0.000 1.226 116 N CA -0.561 52.325 53.050 -0.273 0.000 0.980 116 N CB 0.554 38.915 38.487 -0.209 0.000 1.206 116 N HN 0.465 nan 8.380 nan 0.000 0.558 117 K N -0.597 119.719 120.400 -0.140 0.000 3.167 117 K HA -0.176 4.151 4.320 0.012 0.000 0.272 117 K C 0.638 177.177 176.600 -0.102 0.000 1.137 117 K CA 0.782 57.006 56.287 -0.104 0.000 0.800 117 K CB -2.714 29.752 32.500 -0.057 0.000 1.253 117 K HN 0.681 nan 8.250 nan 0.000 0.497 118 C N -0.855 118.371 119.300 -0.123 0.000 2.539 118 C HA 0.005 4.472 4.460 0.012 0.000 0.271 118 C C 1.988 176.923 174.990 -0.091 0.000 1.412 118 C CA 0.460 59.418 59.018 -0.101 0.000 1.729 118 C CB -0.571 27.100 27.740 -0.115 0.000 1.739 118 C HN 0.586 nan 8.230 nan 0.000 0.570 119 D N 1.276 121.613 120.400 -0.107 0.000 2.277 119 D HA -0.034 4.613 4.640 0.012 0.000 0.208 119 D C 0.735 176.991 176.300 -0.074 0.000 0.962 119 D CA 0.416 54.355 54.000 -0.102 0.000 0.865 119 D CB -0.193 40.522 40.800 -0.142 0.000 0.939 119 D HN 0.542 nan 8.370 nan 0.000 0.510 120 L N 0.733 121.919 121.223 -0.062 0.000 2.371 120 L HA 0.332 4.679 4.340 0.012 0.000 0.272 120 L C 1.402 178.256 176.870 -0.026 0.000 1.124 120 L CA -0.467 54.351 54.840 -0.038 0.000 0.816 120 L CB 1.530 43.574 42.059 -0.025 0.000 1.129 120 L HN -0.068 nan 8.230 nan 0.000 0.448 121 A N 2.480 125.289 122.820 -0.018 0.000 2.251 121 A HA 0.267 4.594 4.320 0.012 0.000 0.209 121 A C 1.383 178.963 177.584 -0.006 0.000 1.187 121 A CA 0.608 52.637 52.037 -0.014 0.000 0.823 121 A CB -0.119 18.874 19.000 -0.013 0.000 0.846 121 A HN 0.750 nan 8.150 nan 0.000 0.486 122 A N 0.545 123.364 122.820 -0.001 0.000 3.105 122 A HA 0.325 4.652 4.320 0.012 0.000 0.272 122 A C 0.754 178.343 177.584 0.008 0.000 1.466 122 A CA -0.493 51.547 52.037 0.005 0.000 1.101 122 A CB -0.710 18.297 19.000 0.012 0.000 1.065 122 A HN 0.454 nan 8.150 nan 0.000 0.643 123 R N 0.718 121.220 120.500 0.003 0.000 2.484 123 R HA 0.135 4.482 4.340 0.012 0.000 0.293 123 R C 0.703 177.004 176.300 0.002 0.000 1.023 123 R CA 1.218 57.322 56.100 0.005 0.000 1.037 123 R CB 0.379 30.678 30.300 -0.001 0.000 0.951 123 R HN 0.432 nan 8.270 nan 0.000 0.418 124 T N -0.283 114.276 114.554 0.007 0.000 3.003 124 T HA 0.160 4.517 4.350 0.012 0.000 0.261 124 T C 0.165 174.838 174.700 -0.044 0.000 1.003 124 T CA -0.290 61.807 62.100 -0.006 0.000 0.917 124 T CB 0.557 69.434 68.868 0.015 0.000 1.084 124 T HN 0.214 nan 8.240 nan 0.000 0.522 125 V N 2.737 122.614 119.914 -0.063 0.000 2.357 125 V HA 0.468 4.594 4.120 0.012 0.000 0.284 125 V C -0.236 175.755 176.094 -0.172 0.000 1.018 125 V CA -1.032 61.139 62.300 -0.214 0.000 0.841 125 V CB 1.429 33.048 31.823 -0.339 0.000 0.991 125 V HN 0.255 nan 8.190 nan 0.000 0.437 126 E N 2.017 122.101 120.200 -0.194 0.000 2.366 126 E HA 0.143 4.500 4.350 0.012 0.000 0.266 126 E C 1.361 177.876 176.600 -0.142 0.000 1.051 126 E CA 0.192 56.518 56.400 -0.123 0.000 0.884 126 E CB 1.650 31.293 29.700 -0.095 0.000 1.006 126 E HN 0.667 nan 8.360 nan 0.000 0.417 127 S N 3.365 119.042 115.700 -0.039 0.000 2.380 127 S HA -0.285 4.192 4.470 0.012 0.000 0.229 127 S C 1.836 176.386 174.600 -0.084 0.000 1.043 127 S CA 2.070 60.283 58.200 0.021 0.000 1.038 127 S CB 0.025 63.290 63.200 0.109 0.000 0.872 127 S HN 0.509 nan 8.310 nan 0.000 0.456 128 R N 0.828 121.284 120.500 -0.073 0.000 2.091 128 R HA -0.079 4.268 4.340 0.012 0.000 0.238 128 R C 2.404 178.630 176.300 -0.123 0.000 1.136 128 R CA 2.280 58.334 56.100 -0.076 0.000 0.959 128 R CB -0.816 29.452 30.300 -0.054 0.000 0.856 128 R HN 0.574 nan 8.270 nan 0.000 0.437 129 Q N -0.586 119.114 119.800 -0.167 0.000 2.050 129 Q HA -0.084 4.263 4.340 0.012 0.000 0.202 129 Q C 2.170 178.068 176.000 -0.169 0.000 0.980 129 Q CA 1.972 57.675 55.803 -0.166 0.000 0.840 129 Q CB -0.238 28.350 28.738 -0.250 0.000 0.898 129 Q HN 0.525 nan 8.270 nan 0.000 0.424 130 A N 0.641 123.225 122.820 -0.393 0.000 1.930 130 A HA -0.226 4.101 4.320 0.012 0.000 0.217 130 A C 1.952 179.232 177.584 -0.507 0.000 1.175 130 A CA 1.295 53.048 52.037 -0.473 0.000 0.627 130 A CB -0.396 18.051 19.000 -0.921 0.000 0.815 130 A HN 0.333 nan 8.150 nan 0.000 0.443 131 Q N -0.398 119.138 119.800 -0.441 0.000 2.084 131 Q HA -0.200 4.147 4.340 0.012 0.000 0.202 131 Q C 1.469 177.403 176.000 -0.110 0.000 0.978 131 Q CA 1.594 57.290 55.803 -0.178 0.000 0.844 131 Q CB -0.223 28.490 28.738 -0.042 0.000 0.898 131 Q HN 0.596 nan 8.270 nan 0.000 0.426 132 D N 0.480 120.811 120.400 -0.114 0.000 2.117 132 D HA -0.143 4.504 4.640 0.012 0.000 0.197 132 D C 1.781 177.992 176.300 -0.147 0.000 0.987 132 D CA 0.632 54.574 54.000 -0.097 0.000 0.829 132 D CB -0.199 40.553 40.800 -0.079 0.000 0.961 132 D HN 0.081 nan 8.370 nan 0.000 0.460 133 L N 0.966 122.083 121.223 -0.177 0.000 2.017 133 L HA -0.107 4.240 4.340 0.012 0.000 0.208 133 L C 2.130 178.734 176.870 -0.443 0.000 1.073 133 L CA 1.875 56.508 54.840 -0.345 0.000 0.745 133 L CB -0.851 41.036 42.059 -0.286 0.000 0.894 133 L HN -0.001 nan 8.230 nan 0.000 0.432 134 A N -0.636 122.067 122.820 -0.195 0.000 1.908 134 A HA -0.263 4.064 4.320 0.012 0.000 0.218 134 A C 2.553 180.133 177.584 -0.007 0.000 1.181 134 A CA 1.883 53.905 52.037 -0.025 0.000 0.627 134 A CB -0.689 18.387 19.000 0.127 0.000 0.818 134 A HN 0.501 nan 8.150 nan 0.000 0.445 135 R N 0.179 120.658 120.500 -0.036 0.000 2.115 135 R HA -0.124 4.223 4.340 0.012 0.000 0.230 135 R C 2.430 178.723 176.300 -0.012 0.000 1.111 135 R CA 1.754 57.852 56.100 -0.002 0.000 0.976 135 R CB -0.254 30.041 30.300 -0.008 0.000 0.870 135 R HN 0.664 nan 8.270 nan 0.000 0.445 136 S N -0.643 114.998 115.700 -0.098 0.000 2.447 136 S HA -0.120 4.357 4.470 0.012 0.000 0.233 136 S C 1.346 175.989 174.600 0.072 0.000 1.006 136 S CA 0.637 58.792 58.200 -0.074 0.000 0.957 136 S CB -0.210 62.881 63.200 -0.181 0.000 0.773 136 S HN 0.388 nan 8.310 nan 0.000 0.507 137 Y N 1.630 121.955 120.300 0.042 0.000 2.500 137 Y HA 0.405 4.961 4.550 0.009 0.000 0.270 137 Y C 1.991 177.921 175.900 0.050 0.000 1.134 137 Y CA -0.898 57.232 58.100 0.049 0.000 1.293 137 Y CB -0.738 37.755 38.460 0.054 0.000 1.063 137 Y HN 0.420 nan 8.280 nan 0.000 0.534 138 G N 1.430 110.343 108.800 0.188 0.000 2.182 138 G HA2 -0.251 3.716 3.960 0.012 0.000 0.248 138 G HA3 -0.251 3.716 3.960 0.012 0.000 0.248 138 G C 0.072 175.055 174.900 0.139 0.000 1.042 138 G CA 0.410 45.591 45.100 0.136 0.000 0.775 138 G HN 0.480 nan 8.290 nan 0.000 0.501 139 I N -3.419 117.246 120.570 0.158 0.000 2.934 139 I HA 0.859 5.036 4.170 0.012 0.000 0.306 139 I C -2.568 173.637 176.117 0.145 0.000 1.110 139 I CA -3.366 58.025 61.300 0.151 0.000 1.019 139 I CB 2.037 40.146 38.000 0.181 0.000 1.227 139 I HN -0.113 nan 8.210 nan 0.000 0.434 140 P HA 0.179 nan 4.420 nan 0.000 0.274 140 P C -1.721 175.695 177.300 0.194 0.000 1.231 140 P CA 0.189 63.364 63.100 0.126 0.000 0.790 140 P CB 0.241 31.984 31.700 0.071 0.000 0.951 141 Y N 2.460 122.793 120.300 0.054 0.000 2.341 141 Y HA 0.633 5.189 4.550 0.010 0.000 0.338 141 Y C -1.036 174.878 175.900 0.023 0.000 0.965 141 Y CA -0.959 57.179 58.100 0.065 0.000 1.108 141 Y CB 0.837 39.351 38.460 0.089 0.000 1.180 141 Y HN 0.200 nan 8.280 nan 0.000 0.458 142 I N 5.971 126.181 120.570 -0.600 0.000 2.534 142 I HA 0.301 4.478 4.170 0.012 0.000 0.288 142 I C -0.858 174.824 176.117 -0.726 0.000 1.077 142 I CA -0.853 60.112 61.300 -0.557 0.000 1.051 142 I CB 2.183 40.013 38.000 -0.283 0.000 1.234 142 I HN 0.547 nan 8.210 nan 0.000 0.425 143 E N 4.244 124.072 120.200 -0.620 0.000 2.266 143 E HA 0.503 4.860 4.350 0.012 0.000 0.277 143 E C -0.565 175.857 176.600 -0.297 0.000 1.018 143 E CA -0.381 55.748 56.400 -0.451 0.000 0.840 143 E CB 2.120 31.636 29.700 -0.307 0.000 1.082 143 E HN 0.668 nan 8.360 nan 0.000 0.395 144 T N -1.179 113.216 114.554 -0.265 0.000 2.883 144 T HA 0.506 4.863 4.350 0.012 0.000 0.296 144 T C -0.561 174.030 174.700 -0.183 0.000 1.117 144 T CA -0.925 61.047 62.100 -0.212 0.000 1.006 144 T CB 1.826 70.565 68.868 -0.215 0.000 1.191 144 T HN 0.217 nan 8.240 nan 0.000 0.508 145 S N -0.150 115.451 115.700 -0.165 0.000 2.756 145 S HA 0.592 5.069 4.470 0.012 0.000 0.303 145 S C 1.111 175.606 174.600 -0.176 0.000 1.135 145 S CA -0.185 57.910 58.200 -0.175 0.000 1.066 145 S CB 0.658 63.747 63.200 -0.186 0.000 1.008 145 S HN 1.154 nan 8.310 nan 0.000 0.482 146 A N 4.776 127.506 122.820 -0.150 0.000 2.125 146 A HA -0.009 4.318 4.320 0.012 0.000 0.219 146 A C 1.954 179.407 177.584 -0.219 0.000 1.156 146 A CA 1.492 53.475 52.037 -0.090 0.000 0.671 146 A CB -0.315 18.709 19.000 0.039 0.000 0.794 146 A HN 0.815 nan 8.150 nan 0.000 0.459 147 K N -0.314 119.735 120.400 -0.585 0.000 2.021 147 K HA -0.101 4.226 4.320 0.012 0.000 0.205 147 K C 1.930 178.259 176.600 -0.451 0.000 1.047 147 K CA 1.772 57.431 56.287 -1.046 0.000 0.943 147 K CB -0.212 31.566 32.500 -1.204 0.000 0.725 147 K HN 0.509 nan 8.250 nan 0.000 0.439 148 T N -2.430 111.943 114.554 -0.301 0.000 3.081 148 T HA 0.167 4.523 4.350 0.012 0.000 0.250 148 T C 0.872 175.493 174.700 -0.132 0.000 1.100 148 T CA 0.207 62.199 62.100 -0.182 0.000 1.038 148 T CB 0.053 68.830 68.868 -0.152 0.000 0.962 148 T HN 0.430 nan 8.240 nan 0.000 0.516 149 R N 0.004 120.421 120.500 -0.138 0.000 3.922 149 R HA -0.185 4.162 4.340 0.012 0.000 0.447 149 R C 0.213 176.448 176.300 -0.110 0.000 1.035 149 R CA 0.958 56.993 56.100 -0.108 0.000 1.289 149 R CB -1.881 28.369 30.300 -0.084 0.000 1.906 149 R HN 0.751 nan 8.270 nan 0.000 0.540 150 Q N 0.013 119.743 119.800 -0.117 0.000 2.269 150 Q HA 0.123 4.470 4.340 0.012 0.000 0.300 150 Q C 1.218 177.141 176.000 -0.128 0.000 1.070 150 Q CA 1.432 57.167 55.803 -0.113 0.000 0.957 150 Q CB 0.301 28.972 28.738 -0.112 0.000 1.131 150 Q HN 0.439 nan 8.270 nan 0.000 0.377 151 G N 2.545 111.271 108.800 -0.124 0.000 2.196 151 G HA2 -0.332 3.634 3.960 0.012 0.000 0.268 151 G HA3 -0.332 3.634 3.960 0.012 0.000 0.268 151 G C 0.654 175.462 174.900 -0.152 0.000 0.975 151 G CA 0.459 45.473 45.100 -0.144 0.000 0.648 151 G HN 0.568 nan 8.290 nan 0.000 0.538 152 V N 0.326 120.162 119.914 -0.131 0.000 2.261 152 V HA -0.161 3.966 4.120 0.012 0.000 0.246 152 V C 2.596 178.629 176.094 -0.102 0.000 1.047 152 V CA 2.925 65.173 62.300 -0.086 0.000 1.015 152 V CB -0.542 31.247 31.823 -0.055 0.000 0.642 152 V HN 0.625 nan 8.190 nan 0.000 0.446 153 E N -0.098 119.961 120.200 -0.235 0.000 2.051 153 E HA -0.248 4.109 4.350 0.012 0.000 0.192 153 E C 1.987 178.321 176.600 -0.442 0.000 0.991 153 E CA 1.524 57.594 56.400 -0.550 0.000 0.799 153 E CB -0.260 29.105 29.700 -0.558 0.000 0.748 153 E HN 0.578 nan 8.360 nan 0.000 0.449 154 D N 0.488 120.763 120.400 -0.208 0.000 2.133 154 D HA -0.224 4.423 4.640 0.012 0.000 0.192 154 D C 1.841 178.077 176.300 -0.107 0.000 1.001 154 D CA 1.701 55.637 54.000 -0.106 0.000 0.844 154 D CB -0.351 40.389 40.800 -0.099 0.000 0.944 154 D HN 0.221 nan 8.370 nan 0.000 0.447 155 A N -0.238 122.480 122.820 -0.169 0.000 1.858 155 A HA -0.144 4.183 4.320 0.012 0.000 0.216 155 A C 2.140 179.590 177.584 -0.223 0.000 1.190 155 A CA 1.146 53.042 52.037 -0.235 0.000 0.617 155 A CB -1.046 17.737 19.000 -0.363 0.000 0.827 155 A HN 0.188 nan 8.150 nan 0.000 0.443 156 F N -1.504 118.353 119.950 -0.156 0.000 2.146 156 F HA -0.126 4.407 4.527 0.011 0.000 0.298 156 F C 2.300 178.136 175.800 0.060 0.000 1.096 156 F CA 1.282 59.230 58.000 -0.087 0.000 1.275 156 F CB -0.545 38.374 39.000 -0.134 0.000 1.008 156 F HN 0.257 nan 8.300 nan 0.000 0.480 157 Y N 0.017 120.362 120.300 0.075 0.000 2.242 157 Y HA -0.147 4.410 4.550 0.011 0.000 0.291 157 Y C 2.670 178.538 175.900 -0.053 0.000 1.137 157 Y CA 1.033 59.122 58.100 -0.018 0.000 1.181 157 Y CB -1.849 36.599 38.460 -0.021 0.000 0.989 157 Y HN -0.001 nan 8.280 nan 0.000 0.527 158 T N 0.888 115.506 114.554 0.108 0.000 2.720 158 T HA -0.178 4.179 4.350 0.012 0.000 0.268 158 T C 2.085 176.791 174.700 0.011 0.000 1.037 158 T CA 1.334 63.455 62.100 0.035 0.000 1.144 158 T CB -0.655 68.213 68.868 0.001 0.000 0.864 158 T HN 0.156 nan 8.240 nan 0.000 0.444 159 L N 1.365 122.589 121.223 0.001 0.000 2.046 159 L HA -0.037 4.310 4.340 0.012 0.000 0.208 159 L C 2.451 179.301 176.870 -0.033 0.000 1.077 159 L CA 1.468 56.301 54.840 -0.012 0.000 0.747 159 L CB -0.869 41.175 42.059 -0.024 0.000 0.896 159 L HN 0.077 nan 8.230 nan 0.000 0.432 160 V N -0.008 119.862 119.914 -0.073 0.000 2.287 160 V HA -0.340 3.787 4.120 0.012 0.000 0.248 160 V C 2.730 178.684 176.094 -0.232 0.000 1.053 160 V CA 2.295 64.412 62.300 -0.305 0.000 1.027 160 V CB -0.668 30.874 31.823 -0.467 0.000 0.646 160 V HN 0.471 nan 8.190 nan 0.000 0.447 161 R N -0.497 119.935 120.500 -0.113 0.000 2.115 161 R HA -0.108 4.239 4.340 0.012 0.000 0.230 161 R C 2.304 178.610 176.300 0.011 0.000 1.111 161 R CA 1.019 57.090 56.100 -0.047 0.000 0.976 161 R CB -0.222 30.067 30.300 -0.019 0.000 0.870 161 R HN 0.534 nan 8.270 nan 0.000 0.445 162 E N 0.760 120.970 120.200 0.017 0.000 2.072 162 E HA -0.151 4.206 4.350 0.012 0.000 0.191 162 E C 2.036 178.682 176.600 0.076 0.000 0.985 162 E CA 1.026 57.457 56.400 0.051 0.000 0.801 162 E CB -0.063 29.653 29.700 0.027 0.000 0.750 162 E HN 0.386 nan 8.360 nan 0.000 0.452 163 I N 0.729 121.334 120.570 0.060 0.000 2.226 163 I HA -0.256 3.921 4.170 0.012 0.000 0.245 163 I C 2.589 178.822 176.117 0.193 0.000 1.100 163 I CA 1.003 62.381 61.300 0.130 0.000 1.374 163 I CB -0.205 37.910 38.000 0.192 0.000 1.057 163 I HN -0.013 nan 8.210 nan 0.000 0.413 164 R N 0.412 121.005 120.500 0.156 0.000 2.096 164 R HA -0.194 4.152 4.340 0.012 0.000 0.235 164 R C 2.219 178.596 176.300 0.129 0.000 1.127 164 R CA 1.364 57.557 56.100 0.156 0.000 0.968 164 R CB -0.264 30.091 30.300 0.093 0.000 0.861 164 R HN 0.488 nan 8.270 nan 0.000 0.440 165 Q N -1.033 118.843 119.800 0.127 0.000 2.378 165 Q HA -0.046 4.301 4.340 0.012 0.000 0.205 165 Q C 0.219 176.301 176.000 0.137 0.000 0.954 165 Q CA 0.591 56.464 55.803 0.116 0.000 0.901 165 Q CB 0.129 28.936 28.738 0.114 0.000 0.981 165 Q HN 0.356 nan 8.270 nan 0.000 0.483 166 H N 0.000 119.106 119.070 0.060 0.000 2.539 166 H HA 0.000 4.564 4.556 0.014 0.000 0.296 166 H CA 0.000 56.083 56.048 0.058 0.000 1.023 166 H CB 0.000 29.803 29.762 0.068 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496