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 1gnq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC 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 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 T N 1.303 115.809 114.554 -0.080 0.000 2.946 2 T HA 0.375 4.729 4.350 0.007 0.000 0.311 2 T C -0.320 174.221 174.700 -0.265 0.000 1.063 2 T CA 0.137 62.131 62.100 -0.177 0.000 1.139 2 T CB 0.022 68.812 68.868 -0.129 0.000 0.994 2 T HN 0.760 nan 8.240 nan 0.000 0.547 3 E N 0.535 120.456 120.200 -0.465 0.000 2.412 3 E HA 0.466 4.820 4.350 0.007 0.000 0.279 3 E C -2.089 174.157 176.600 -0.589 0.000 0.984 3 E CA -1.135 55.003 56.400 -0.436 0.000 0.788 3 E CB 1.167 30.774 29.700 -0.154 0.000 1.277 3 E HN 0.572 nan 8.360 nan 0.000 0.455 4 Y N 0.935 121.228 120.300 -0.012 0.000 2.332 4 Y HA 0.336 4.889 4.550 0.005 0.000 0.326 4 Y C -0.420 175.467 175.900 -0.021 0.000 0.978 4 Y CA -1.000 57.090 58.100 -0.017 0.000 1.205 4 Y CB 2.158 40.614 38.460 -0.007 0.000 1.131 4 Y HN 0.297 nan 8.280 nan 0.000 0.462 5 K N 5.790 126.232 120.400 0.070 0.000 2.150 5 K HA 0.336 4.660 4.320 0.007 0.000 0.261 5 K C -0.886 175.686 176.600 -0.047 0.000 1.127 5 K CA -0.127 56.168 56.287 0.014 0.000 0.989 5 K CB 0.268 32.760 32.500 -0.014 0.000 1.475 5 K HN 0.613 nan 8.250 nan 0.000 0.391 6 L N 2.845 124.070 121.223 0.003 0.000 2.290 6 L HA 0.316 4.661 4.340 0.007 0.000 0.284 6 L C 0.112 176.951 176.870 -0.051 0.000 1.078 6 L CA -1.027 53.788 54.840 -0.042 0.000 0.815 6 L CB 0.916 43.051 42.059 0.127 0.000 1.162 6 L HN 0.083 nan 8.230 nan 0.000 0.435 7 V N 4.099 123.907 119.914 -0.177 0.000 2.427 7 V HA 0.292 4.416 4.120 0.007 0.000 0.286 7 V C 0.230 176.391 176.094 0.112 0.000 1.034 7 V CA -0.672 61.636 62.300 0.013 0.000 0.893 7 V CB 2.000 33.961 31.823 0.231 0.000 0.982 7 V HN 0.452 nan 8.190 nan 0.000 0.452 8 V N 5.990 125.965 119.914 0.102 0.000 2.333 8 V HA 0.421 4.545 4.120 0.007 0.000 0.274 8 V C 0.054 176.187 176.094 0.064 0.000 1.028 8 V CA -0.261 62.090 62.300 0.086 0.000 0.851 8 V CB 1.303 33.188 31.823 0.104 0.000 1.000 8 V HN 0.633 nan 8.190 nan 0.000 0.456 9 V N 3.757 123.698 119.914 0.045 0.000 2.919 9 V HA 1.064 5.188 4.120 0.007 0.000 0.316 9 V C 0.588 176.540 176.094 -0.237 0.000 1.077 9 V CA 0.338 62.606 62.300 -0.053 0.000 0.977 9 V CB 1.775 33.592 31.823 -0.010 0.000 1.039 9 V HN 1.156 nan 8.190 nan 0.000 0.441 10 G N 0.970 109.433 108.800 -0.563 0.000 2.369 10 G HA2 0.556 4.521 3.960 0.007 0.000 0.295 10 G HA3 0.556 4.521 3.960 0.007 0.000 0.295 10 G C -0.629 174.167 174.900 -0.172 0.000 1.298 10 G CA -0.058 44.725 45.100 -0.529 0.000 0.940 10 G HN 1.203 nan 8.290 nan 0.000 0.536 11 A N -0.825 122.068 122.820 0.121 0.000 2.267 11 A HA 0.795 5.119 4.320 0.007 0.000 0.271 11 A C 1.201 178.876 177.584 0.151 0.000 1.131 11 A CA 0.712 52.900 52.037 0.251 0.000 0.818 11 A CB -0.089 19.073 19.000 0.270 0.000 1.118 11 A HN 2.334 nan 8.150 nan 0.000 0.501 12 G N -1.799 107.083 108.800 0.136 0.000 2.364 12 G HA2 0.519 4.483 3.960 0.007 0.000 0.267 12 G HA3 0.519 4.483 3.960 0.007 0.000 0.267 12 G C 1.027 175.976 174.900 0.082 0.000 1.233 12 G CA 0.519 45.670 45.100 0.085 0.000 0.885 12 G HN 2.222 nan 8.290 nan 0.000 0.490 13 G N 0.410 109.251 108.800 0.068 0.000 2.143 13 G HA2 -0.246 3.718 3.960 0.007 0.000 0.249 13 G HA3 -0.246 3.718 3.960 0.007 0.000 0.249 13 G C 1.266 176.215 174.900 0.083 0.000 0.981 13 G CA 0.905 46.047 45.100 0.070 0.000 0.665 13 G HN 1.838 nan 8.290 nan 0.000 0.528 14 V N -2.952 117.017 119.914 0.091 0.000 2.548 14 V HA 0.518 4.642 4.120 0.007 0.000 0.249 14 V C 1.996 178.130 176.094 0.066 0.000 1.055 14 V CA 2.206 64.566 62.300 0.100 0.000 1.065 14 V CB -0.106 31.797 31.823 0.134 0.000 0.681 14 V HN 2.081 nan 8.190 nan 0.000 0.462 15 G N 0.536 109.368 108.800 0.054 0.000 2.870 15 G HA2 -0.149 3.815 3.960 0.007 0.000 0.216 15 G HA3 -0.149 3.815 3.960 0.007 0.000 0.216 15 G C 0.807 175.726 174.900 0.033 0.000 0.973 15 G CA 0.154 45.282 45.100 0.047 0.000 0.807 15 G HN 0.616 nan 8.290 nan 0.000 0.573 16 K N 0.672 121.089 120.400 0.029 0.000 2.280 16 K HA 0.105 4.429 4.320 0.007 0.000 0.202 16 K C 2.000 178.626 176.600 0.043 0.000 1.047 16 K CA 1.692 57.996 56.287 0.029 0.000 0.942 16 K CB -0.129 32.386 32.500 0.024 0.000 0.739 16 K HN 0.174 nan 8.250 nan 0.000 0.457 17 S N 1.070 116.788 115.700 0.030 0.000 2.388 17 S HA 0.060 4.535 4.470 0.007 0.000 0.223 17 S C 2.166 176.751 174.600 -0.025 0.000 1.034 17 S CA 0.711 58.921 58.200 0.017 0.000 0.963 17 S CB -0.108 63.102 63.200 0.017 0.000 0.827 17 S HN 0.530 nan 8.310 nan 0.000 0.481 18 A N 1.498 124.300 122.820 -0.031 0.000 2.019 18 A HA -0.013 4.311 4.320 0.007 0.000 0.219 18 A C 2.016 179.615 177.584 0.024 0.000 1.164 18 A CA 0.983 52.997 52.037 -0.038 0.000 0.644 18 A CB -0.666 18.347 19.000 0.020 0.000 0.805 18 A HN 0.443 nan 8.150 nan 0.000 0.449 19 L N -0.881 120.369 121.223 0.044 0.000 1.961 19 L HA -0.191 4.153 4.340 0.007 0.000 0.210 19 L C 2.889 179.814 176.870 0.092 0.000 1.072 19 L CA 2.096 56.987 54.840 0.084 0.000 0.749 19 L CB -1.122 40.992 42.059 0.092 0.000 0.889 19 L HN 0.379 nan 8.230 nan 0.000 0.432 20 T N 0.198 114.784 114.554 0.053 0.000 2.708 20 T HA -0.149 4.205 4.350 0.007 0.000 0.266 20 T C 1.945 176.486 174.700 -0.265 0.000 1.037 20 T CA 1.154 63.183 62.100 -0.117 0.000 1.146 20 T CB -0.157 68.617 68.868 -0.158 0.000 0.865 20 T HN 0.065 nan 8.240 nan 0.000 0.435 21 I N 1.479 121.913 120.570 -0.227 0.000 2.248 21 I HA -0.161 4.013 4.170 0.007 0.000 0.248 21 I C 2.591 178.611 176.117 -0.162 0.000 1.107 21 I CA 1.348 62.506 61.300 -0.237 0.000 1.373 21 I CB -1.429 36.418 38.000 -0.255 0.000 1.055 21 I HN 0.209 nan 8.210 nan 0.000 0.418 22 Q N 0.765 120.507 119.800 -0.097 0.000 2.030 22 Q HA -0.208 4.136 4.340 0.007 0.000 0.204 22 Q C 2.201 178.161 176.000 -0.067 0.000 0.986 22 Q CA 1.635 57.416 55.803 -0.037 0.000 0.843 22 Q CB -0.768 27.977 28.738 0.012 0.000 0.904 22 Q HN 0.386 nan 8.270 nan 0.000 0.420 23 L N -0.584 120.571 121.223 -0.113 0.000 2.013 23 L HA -0.186 4.158 4.340 0.007 0.000 0.212 23 L C 1.646 178.412 176.870 -0.174 0.000 1.073 23 L CA 1.725 56.454 54.840 -0.185 0.000 0.753 23 L CB -0.454 41.371 42.059 -0.390 0.000 0.890 23 L HN 0.299 nan 8.230 nan 0.000 0.432 24 I N -1.594 118.857 120.570 -0.199 0.000 2.956 24 I HA -0.088 4.086 4.170 0.007 0.000 0.233 24 I C 1.925 178.013 176.117 -0.049 0.000 1.054 24 I CA 0.804 62.018 61.300 -0.144 0.000 1.456 24 I CB -0.700 37.175 38.000 -0.209 0.000 1.297 24 I HN 0.016 nan 8.210 nan 0.000 0.448 25 Q N 0.825 120.621 119.800 -0.006 0.000 2.431 25 Q HA 0.093 4.437 4.340 0.007 0.000 0.210 25 Q C -0.516 175.602 176.000 0.195 0.000 0.958 25 Q CA 0.159 56.021 55.803 0.099 0.000 0.957 25 Q CB -0.482 28.367 28.738 0.184 0.000 1.007 25 Q HN 0.356 nan 8.270 nan 0.000 0.511 26 N N 0.887 119.666 118.700 0.132 0.000 2.708 26 N HA -0.213 4.531 4.740 0.007 0.000 0.255 26 N C -1.300 174.353 175.510 0.238 0.000 1.046 26 N CA 1.211 54.332 53.050 0.117 0.000 0.715 26 N CB -1.274 37.242 38.487 0.049 0.000 0.895 26 N HN 0.715 nan 8.380 nan 0.000 0.545 27 H N -4.113 114.963 119.070 0.010 0.000 2.987 27 H HA 0.479 5.039 4.556 0.007 0.000 0.316 27 H C -1.452 173.939 175.328 0.106 0.000 1.380 27 H CA -1.247 54.829 56.048 0.045 0.000 1.160 27 H CB 0.395 30.170 29.762 0.022 0.000 1.865 27 H HN -0.055 nan 8.280 nan 0.000 0.521 28 F N 2.160 122.067 119.950 -0.071 0.000 2.410 28 F HA 0.324 4.855 4.527 0.006 0.000 0.348 28 F C -0.077 175.598 175.800 -0.208 0.000 1.106 28 F CA -0.887 57.026 58.000 -0.145 0.000 1.163 28 F CB 1.552 40.507 39.000 -0.075 0.000 1.129 28 F HN 0.463 nan 8.300 nan 0.000 0.516 29 V N 7.808 127.217 119.914 -0.841 0.000 2.056 29 V HA 0.078 4.202 4.120 0.007 0.000 0.267 29 V C 0.905 176.427 176.094 -0.953 0.000 1.535 29 V CA 0.107 61.975 62.300 -0.720 0.000 1.475 29 V CB -0.793 30.735 31.823 -0.491 0.000 1.441 29 V HN 0.826 nan 8.190 nan 0.000 0.500 30 D N 1.742 121.631 120.400 -0.852 0.000 2.092 30 D HA -0.113 4.531 4.640 0.007 0.000 0.193 30 D C 1.159 177.079 176.300 -0.634 0.000 0.994 30 D CA 1.281 54.940 54.000 -0.568 0.000 0.828 30 D CB 0.392 41.079 40.800 -0.188 0.000 0.963 30 D HN 0.594 nan 8.370 nan 0.000 0.450 31 E N -0.051 119.833 120.200 -0.526 0.000 3.056 31 E HA 0.108 4.463 4.350 0.007 0.000 0.275 31 E C -0.197 176.054 176.600 -0.582 0.000 1.468 31 E CA 0.181 56.219 56.400 -0.603 0.000 1.219 31 E CB -0.005 29.545 29.700 -0.249 0.000 1.119 31 E HN 0.115 nan 8.360 nan 0.000 0.710 32 Y N -0.669 119.592 120.300 -0.065 0.000 2.485 32 Y HA 0.338 4.891 4.550 0.007 0.000 0.345 32 Y C -0.157 175.719 175.900 -0.041 0.000 0.998 32 Y CA -0.939 57.127 58.100 -0.057 0.000 1.059 32 Y CB 1.705 40.142 38.460 -0.038 0.000 1.234 32 Y HN 0.310 nan 8.280 nan 0.000 0.461 33 D N 1.922 122.424 120.400 0.171 0.000 3.602 33 D HA 0.215 4.859 4.640 0.007 0.000 0.275 33 D C -2.954 173.380 176.300 0.057 0.000 1.348 33 D CA -1.121 52.926 54.000 0.079 0.000 0.768 33 D CB 0.404 41.231 40.800 0.045 0.000 1.373 33 D HN 0.119 nan 8.370 nan 0.000 0.683 34 P HA 0.180 nan 4.420 nan 0.000 0.266 34 P C -0.429 176.867 177.300 -0.006 0.000 1.419 34 P CA 0.185 63.286 63.100 0.002 0.000 1.112 34 P CB 0.256 31.934 31.700 -0.037 0.000 1.438 35 T N 1.043 115.594 114.554 -0.004 0.000 2.942 35 T HA 0.667 5.021 4.350 0.007 0.000 0.289 35 T C 0.191 174.870 174.700 -0.036 0.000 1.044 35 T CA -0.801 61.296 62.100 -0.006 0.000 1.023 35 T CB 1.886 70.765 68.868 0.019 0.000 1.123 35 T HN 0.159 nan 8.240 nan 0.000 0.512 36 I N -0.776 119.777 120.570 -0.028 0.000 4.702 36 I HA 0.374 4.548 4.170 0.007 0.000 0.184 36 I C -0.386 175.748 176.117 0.028 0.000 0.991 36 I CA -1.180 60.095 61.300 -0.041 0.000 1.697 36 I CB 1.291 39.271 38.000 -0.034 0.000 1.272 36 I HN 0.590 nan 8.210 nan 0.000 0.408 37 E N 2.946 123.201 120.200 0.093 0.000 2.752 37 E HA -0.022 4.332 4.350 0.007 0.000 0.241 37 E C -1.465 175.141 176.600 0.010 0.000 1.016 37 E CA 0.872 57.322 56.400 0.084 0.000 0.952 37 E CB -0.227 29.538 29.700 0.109 0.000 0.921 37 E HN 0.284 nan 8.360 nan 0.000 0.515 38 D N 1.059 121.454 120.400 -0.009 0.000 2.649 38 D HA 0.238 4.883 4.640 0.007 0.000 0.249 38 D C -1.059 175.168 176.300 -0.120 0.000 1.112 38 D CA -0.256 53.688 54.000 -0.094 0.000 0.850 38 D CB 1.593 42.373 40.800 -0.033 0.000 1.399 38 D HN 0.054 nan 8.370 nan 0.000 0.503 39 S N 1.712 117.249 115.700 -0.272 0.000 2.659 39 S HA 0.547 5.021 4.470 0.007 0.000 0.312 39 S C -1.524 172.880 174.600 -0.327 0.000 1.114 39 S CA -0.563 57.535 58.200 -0.170 0.000 1.063 39 S CB 0.065 63.211 63.200 -0.091 0.000 0.996 39 S HN 0.250 nan 8.310 nan 0.000 0.478 40 Y N 2.596 122.889 120.300 -0.012 0.000 2.524 40 Y HA 0.703 5.256 4.550 0.006 0.000 0.344 40 Y C 0.363 176.250 175.900 -0.022 0.000 1.012 40 Y CA -1.272 56.816 58.100 -0.019 0.000 1.068 40 Y CB 1.344 39.785 38.460 -0.032 0.000 1.249 40 Y HN 0.569 nan 8.280 nan 0.000 0.468 41 R N 1.073 121.655 120.500 0.136 0.000 2.533 41 R HA 0.674 5.018 4.340 0.007 0.000 0.288 41 R C -1.679 174.653 176.300 0.053 0.000 1.039 41 R CA -1.085 55.059 56.100 0.072 0.000 0.909 41 R CB 2.358 32.684 30.300 0.044 0.000 1.195 41 R HN 0.553 nan 8.270 nan 0.000 0.438 42 K N 1.808 122.228 120.400 0.033 0.000 2.371 42 K HA 0.155 4.479 4.320 0.007 0.000 0.251 42 K C -0.989 175.623 176.600 0.020 0.000 0.934 42 K CA -0.899 55.399 56.287 0.019 0.000 0.798 42 K CB 2.238 34.735 32.500 -0.005 0.000 1.204 42 K HN 0.564 nan 8.250 nan 0.000 0.427 43 Q N 3.769 123.579 119.800 0.016 0.000 2.307 43 Q HA 0.170 4.514 4.340 0.007 0.000 0.261 43 Q C -1.474 174.532 176.000 0.010 0.000 1.051 43 Q CA 0.063 55.874 55.803 0.014 0.000 0.911 43 Q CB 0.691 29.434 28.738 0.009 0.000 1.227 43 Q HN 0.355 nan 8.270 nan 0.000 0.418 44 V N 4.586 124.505 119.914 0.009 0.000 2.709 44 V HA 0.357 4.481 4.120 0.007 0.000 0.308 44 V C -0.627 175.447 176.094 -0.032 0.000 1.062 44 V CA -0.773 61.523 62.300 -0.007 0.000 0.901 44 V CB 2.518 34.337 31.823 -0.007 0.000 1.003 44 V HN 0.555 nan 8.190 nan 0.000 0.425 45 V N 5.017 124.903 119.914 -0.045 0.000 2.304 45 V HA 0.566 4.690 4.120 0.007 0.000 0.269 45 V C -0.164 175.846 176.094 -0.141 0.000 1.036 45 V CA -0.390 61.871 62.300 -0.065 0.000 0.840 45 V CB 0.514 32.317 31.823 -0.033 0.000 1.036 45 V HN 0.607 nan 8.190 nan 0.000 0.466 46 I N 4.367 124.814 120.570 -0.206 0.000 2.307 46 I HA 0.381 4.555 4.170 0.007 0.000 0.289 46 I C -0.135 175.875 176.117 -0.180 0.000 1.021 46 I CA -0.344 60.754 61.300 -0.336 0.000 1.224 46 I CB 0.894 38.596 38.000 -0.496 0.000 1.376 46 I HN 0.626 nan 8.210 nan 0.000 0.470 47 D N 5.725 126.047 120.400 -0.130 0.000 2.812 47 D HA -0.188 4.456 4.640 0.007 0.000 0.237 47 D C 1.145 177.418 176.300 -0.045 0.000 1.162 47 D CA 1.340 55.300 54.000 -0.067 0.000 0.740 47 D CB -1.042 39.721 40.800 -0.062 0.000 1.000 47 D HN 1.114 nan 8.370 nan 0.000 0.416 48 G N 0.018 108.795 108.800 -0.037 0.000 2.196 48 G HA2 -0.381 3.584 3.960 0.007 0.000 0.268 48 G HA3 -0.381 3.584 3.960 0.007 0.000 0.268 48 G C 0.134 175.024 174.900 -0.018 0.000 0.975 48 G CA 0.797 45.884 45.100 -0.022 0.000 0.648 48 G HN 0.630 nan 8.290 nan 0.000 0.538 49 E N 0.864 121.049 120.200 -0.025 0.000 2.151 49 E HA 0.465 4.819 4.350 0.007 0.000 0.275 49 E C -0.402 176.195 176.600 -0.005 0.000 0.936 49 E CA -0.328 56.069 56.400 -0.006 0.000 0.777 49 E CB 0.777 30.480 29.700 0.004 0.000 1.108 49 E HN 0.116 nan 8.360 nan 0.000 0.401 50 T N 3.632 118.190 114.554 0.007 0.000 2.817 50 T HA 0.358 4.712 4.350 0.007 0.000 0.293 50 T C -0.185 174.536 174.700 0.034 0.000 0.964 50 T CA -0.411 61.695 62.100 0.010 0.000 1.085 50 T CB -0.093 68.777 68.868 0.004 0.000 0.921 50 T HN 0.582 nan 8.240 nan 0.000 0.502 51 C N 2.872 122.202 119.300 0.049 0.000 3.170 51 C HA 0.677 5.141 4.460 0.007 0.000 0.319 51 C C -1.071 173.969 174.990 0.083 0.000 1.260 51 C CA -1.296 57.782 59.018 0.099 0.000 1.374 51 C CB 0.597 28.516 27.740 0.299 0.000 1.739 51 C HN 0.680 nan 8.230 nan 0.000 0.479 52 L N 2.588 123.850 121.223 0.065 0.000 2.257 52 L HA 0.498 4.842 4.340 0.007 0.000 0.290 52 L C -0.341 176.598 176.870 0.115 0.000 1.044 52 L CA -0.349 54.524 54.840 0.055 0.000 0.810 52 L CB 0.899 42.964 42.059 0.010 0.000 1.193 52 L HN 0.803 nan 8.230 nan 0.000 0.425 53 L N 4.836 126.122 121.223 0.104 0.000 2.342 53 L HA 0.173 4.517 4.340 0.007 0.000 0.285 53 L C -0.197 176.714 176.870 0.069 0.000 1.095 53 L CA -0.190 54.714 54.840 0.106 0.000 0.843 53 L CB 0.696 42.777 42.059 0.037 0.000 1.201 53 L HN 0.524 nan 8.230 nan 0.000 0.445 54 D N 4.959 125.407 120.400 0.079 0.000 2.454 54 D HA 0.448 5.092 4.640 0.007 0.000 0.225 54 D C -0.666 175.675 176.300 0.069 0.000 1.081 54 D CA -0.159 53.877 54.000 0.061 0.000 0.864 54 D CB 0.787 41.610 40.800 0.039 0.000 1.040 54 D HN 0.238 nan 8.370 nan 0.000 0.517 55 I N 3.554 124.176 120.570 0.087 0.000 2.406 55 I HA 0.275 4.449 4.170 0.007 0.000 0.290 55 I C -0.722 175.471 176.117 0.128 0.000 0.999 55 I CA -1.115 60.249 61.300 0.107 0.000 1.124 55 I CB 1.949 40.002 38.000 0.089 0.000 1.289 55 I HN 0.292 nan 8.210 nan 0.000 0.441 56 L N 7.012 128.283 121.223 0.079 0.000 2.297 56 L HA 0.421 4.765 4.340 0.007 0.000 0.277 56 L C -0.380 176.512 176.870 0.036 0.000 1.040 56 L CA -0.216 54.642 54.840 0.029 0.000 0.867 56 L CB 0.577 42.596 42.059 -0.066 0.000 1.244 56 L HN 0.458 nan 8.230 nan 0.000 0.433 57 D N 2.652 123.123 120.400 0.118 0.000 2.424 57 D HA 0.325 4.969 4.640 0.007 0.000 0.244 57 D C 0.039 176.365 176.300 0.043 0.000 1.134 57 D CA 0.331 54.399 54.000 0.113 0.000 0.881 57 D CB 0.952 41.873 40.800 0.202 0.000 1.191 57 D HN 0.676 nan 8.370 nan 0.000 0.445 58 T N 0.293 114.867 114.554 0.033 0.000 2.905 58 T HA 0.777 5.131 4.350 0.007 0.000 0.283 58 T C -0.169 174.554 174.700 0.037 0.000 1.031 58 T CA -1.000 61.138 62.100 0.063 0.000 1.002 58 T CB 1.163 70.081 68.868 0.084 0.000 1.200 58 T HN 0.446 nan 8.240 nan 0.000 0.560 59 A N -0.131 122.636 122.820 -0.089 0.000 2.310 59 A HA 0.725 5.049 4.320 0.007 0.000 0.299 59 A C 1.225 178.694 177.584 -0.193 0.000 1.147 59 A CA -0.196 51.637 52.037 -0.340 0.000 0.818 59 A CB 0.308 18.809 19.000 -0.831 0.000 1.096 59 A HN 1.089 nan 8.150 nan 0.000 0.495 60 G N 0.405 109.155 108.800 -0.083 0.000 2.699 60 G HA2 0.039 4.003 3.960 0.007 0.000 0.214 60 G HA3 0.039 4.003 3.960 0.007 0.000 0.214 60 G C 0.818 175.743 174.900 0.042 0.000 1.350 60 G CA 0.719 45.840 45.100 0.034 0.000 0.873 60 G HN 0.975 nan 8.290 nan 0.000 0.570 61 Q N 0.662 120.465 119.800 0.006 0.000 2.342 61 Q HA -0.021 4.323 4.340 0.007 0.000 0.330 61 Q C -0.638 175.373 176.000 0.019 0.000 1.117 61 Q CA 0.328 56.142 55.803 0.018 0.000 1.010 61 Q CB 0.325 29.060 28.738 -0.004 0.000 1.204 61 Q HN 0.302 nan 8.270 nan 0.000 0.400 62 E N 3.016 123.260 120.200 0.074 0.000 2.222 62 E HA -0.023 4.331 4.350 0.007 0.000 0.312 62 E C -0.773 175.895 176.600 0.114 0.000 1.263 62 E CA 0.267 56.746 56.400 0.131 0.000 1.356 62 E CB -0.188 29.570 29.700 0.097 0.000 1.180 62 E HN 0.484 nan 8.360 nan 0.000 0.494 63 E N 0.890 121.147 120.200 0.095 0.000 2.364 63 E HA 0.077 4.431 4.350 0.007 0.000 0.270 63 E C -0.517 176.260 176.600 0.295 0.000 1.398 63 E CA -0.371 56.096 56.400 0.110 0.000 1.721 63 E CB 0.140 29.855 29.700 0.025 0.000 1.525 63 E HN 0.247 nan 8.360 nan 0.000 0.446 64 Y N -0.285 120.050 120.300 0.060 0.000 3.264 64 Y HA 0.083 4.637 4.550 0.007 0.000 0.261 64 Y C 1.039 176.971 175.900 0.052 0.000 1.006 64 Y CA -0.757 57.392 58.100 0.083 0.000 1.267 64 Y CB -0.038 38.499 38.460 0.128 0.000 1.284 64 Y HN 0.123 nan 8.280 nan 0.000 0.661 65 S N 0.265 116.034 115.700 0.116 0.000 2.344 65 S HA -0.106 4.368 4.470 0.007 0.000 0.217 65 S C 1.991 176.574 174.600 -0.029 0.000 1.033 65 S CA 1.652 59.876 58.200 0.040 0.000 1.017 65 S CB -0.138 63.081 63.200 0.030 0.000 0.941 65 S HN 0.442 nan 8.310 nan 0.000 0.430 66 A N -0.301 122.490 122.820 -0.048 0.000 2.343 66 A HA 0.447 4.771 4.320 0.007 0.000 0.223 66 A C 1.769 179.266 177.584 -0.145 0.000 1.214 66 A CA -0.088 51.896 52.037 -0.089 0.000 0.900 66 A CB -0.331 18.634 19.000 -0.059 0.000 0.942 66 A HN 0.372 nan 8.150 nan 0.000 0.507 67 M N -0.243 119.261 119.600 -0.160 0.000 2.374 67 M HA -0.025 4.459 4.480 0.007 0.000 0.264 67 M C 2.024 178.040 176.300 -0.473 0.000 1.067 67 M CA 1.006 56.164 55.300 -0.236 0.000 1.103 67 M CB -0.130 32.355 32.600 -0.191 0.000 1.402 67 M HN 0.343 nan 8.290 nan 0.000 0.444 68 R N -0.064 120.121 120.500 -0.525 0.000 2.096 68 R HA -0.150 4.194 4.340 0.007 0.000 0.235 68 R C 1.418 177.262 176.300 -0.759 0.000 1.127 68 R CA 1.691 57.336 56.100 -0.759 0.000 0.968 68 R CB -0.731 29.381 30.300 -0.314 0.000 0.861 68 R HN 0.409 nan 8.270 nan 0.000 0.440 69 D N 0.528 120.682 120.400 -0.411 0.000 2.149 69 D HA -0.157 4.487 4.640 0.007 0.000 0.198 69 D C 2.021 178.158 176.300 -0.271 0.000 0.990 69 D CA 1.092 54.920 54.000 -0.287 0.000 0.839 69 D CB -0.038 40.659 40.800 -0.173 0.000 0.948 69 D HN 0.250 nan 8.370 nan 0.000 0.460 70 Q N -0.524 119.111 119.800 -0.275 0.000 1.917 70 Q HA -0.178 4.167 4.340 0.007 0.000 0.205 70 Q C 2.421 178.373 176.000 -0.081 0.000 0.988 70 Q CA 1.605 57.325 55.803 -0.137 0.000 0.851 70 Q CB -0.480 28.218 28.738 -0.068 0.000 0.916 70 Q HN 0.561 nan 8.270 nan 0.000 0.424 71 Y N -0.989 119.312 120.300 0.001 0.000 2.333 71 Y HA -0.084 4.470 4.550 0.006 0.000 0.290 71 Y C 1.928 177.909 175.900 0.135 0.000 1.144 71 Y CA 0.833 58.965 58.100 0.054 0.000 1.228 71 Y CB -0.685 37.807 38.460 0.054 0.000 0.985 71 Y HN 0.048 nan 8.280 nan 0.000 0.542 72 M N 1.097 120.663 119.600 -0.056 0.000 2.296 72 M HA -0.110 4.374 4.480 0.007 0.000 0.265 72 M C 2.332 178.744 176.300 0.186 0.000 1.064 72 M CA 1.888 57.264 55.300 0.126 0.000 1.109 72 M CB -0.238 32.223 32.600 -0.232 0.000 1.396 72 M HN 0.492 nan 8.290 nan 0.000 0.430 73 R N 0.050 120.590 120.500 0.066 0.000 2.193 73 R HA -0.025 4.320 4.340 0.007 0.000 0.213 73 R C 0.875 177.244 176.300 0.116 0.000 1.055 73 R CA 1.535 57.681 56.100 0.076 0.000 0.995 73 R CB -0.728 29.582 30.300 0.017 0.000 0.893 73 R HN 0.254 nan 8.270 nan 0.000 0.459 74 T N -1.713 112.927 114.554 0.145 0.000 3.255 74 T HA 0.469 4.823 4.350 0.007 0.000 0.243 74 T C 0.019 174.796 174.700 0.127 0.000 1.057 74 T CA -0.432 61.739 62.100 0.118 0.000 1.121 74 T CB 0.913 69.838 68.868 0.095 0.000 1.104 74 T HN 0.295 nan 8.240 nan 0.000 0.571 75 G N 0.083 108.970 108.800 0.146 0.000 2.683 75 G HA2 0.480 4.445 3.960 0.007 0.000 0.299 75 G HA3 0.480 4.445 3.960 0.007 0.000 0.299 75 G C 0.134 174.878 174.900 -0.261 0.000 1.432 75 G CA -0.739 44.280 45.100 -0.135 0.000 0.978 75 G HN 0.277 nan 8.290 nan 0.000 0.513 76 E N 1.629 121.677 120.200 -0.253 0.000 2.024 76 E HA 0.070 4.425 4.350 0.007 0.000 0.190 76 E C 1.449 177.885 176.600 -0.274 0.000 0.974 76 E CA 0.617 56.925 56.400 -0.154 0.000 0.810 76 E CB 0.264 29.948 29.700 -0.027 0.000 0.775 76 E HN 0.490 nan 8.360 nan 0.000 0.453 77 G N 0.192 108.792 108.800 -0.334 0.000 2.400 77 G HA2 0.498 4.462 3.960 0.007 0.000 0.333 77 G HA3 0.498 4.462 3.960 0.007 0.000 0.333 77 G C -1.211 173.338 174.900 -0.584 0.000 1.143 77 G CA -0.500 44.424 45.100 -0.292 0.000 0.914 77 G HN -0.043 nan 8.290 nan 0.000 0.480 78 F N 0.901 120.870 119.950 0.032 0.000 2.507 78 F HA 0.358 4.887 4.527 0.005 0.000 0.328 78 F C 0.099 175.894 175.800 -0.007 0.000 1.136 78 F CA -0.831 57.186 58.000 0.028 0.000 0.930 78 F CB 2.242 41.263 39.000 0.034 0.000 1.166 78 F HN 0.055 nan 8.300 nan 0.000 0.436 79 L N 4.058 125.331 121.223 0.084 0.000 2.268 79 L HA 0.269 4.613 4.340 0.007 0.000 0.289 79 L C -0.744 176.143 176.870 0.028 0.000 1.064 79 L CA -0.269 54.555 54.840 -0.026 0.000 0.824 79 L CB 0.450 42.369 42.059 -0.233 0.000 1.202 79 L HN 0.720 nan 8.230 nan 0.000 0.433 80 C N 4.918 124.260 119.300 0.071 0.000 2.227 80 C HA 0.342 4.806 4.460 0.007 0.000 0.333 80 C C 0.667 175.729 174.990 0.120 0.000 1.145 80 C CA -0.917 58.148 59.018 0.078 0.000 1.643 80 C CB -0.386 27.437 27.740 0.138 0.000 2.185 80 C HN 0.421 nan 8.230 nan 0.000 0.497 81 V N 4.625 124.573 119.914 0.057 0.000 2.532 81 V HA 0.766 4.890 4.120 0.007 0.000 0.295 81 V C -0.087 176.130 176.094 0.206 0.000 1.041 81 V CA -0.365 61.969 62.300 0.056 0.000 0.926 81 V CB 1.089 32.898 31.823 -0.024 0.000 0.992 81 V HN 0.789 nan 8.190 nan 0.000 0.457 82 F N 1.161 121.166 119.950 0.092 0.000 2.950 82 F HA 1.010 5.540 4.527 0.006 0.000 0.327 82 F C -0.445 175.408 175.800 0.089 0.000 1.197 82 F CA -1.208 56.864 58.000 0.120 0.000 0.954 82 F CB 1.348 40.472 39.000 0.208 0.000 1.442 82 F HN 0.669 nan 8.300 nan 0.000 0.509 83 A N 0.456 123.478 122.820 0.337 0.000 2.435 83 A HA 0.660 4.984 4.320 0.007 0.000 0.304 83 A C 0.046 177.779 177.584 0.249 0.000 1.064 83 A CA -0.458 51.656 52.037 0.128 0.000 0.727 83 A CB 1.028 20.110 19.000 0.138 0.000 1.284 83 A HN 1.175 nan 8.150 nan 0.000 0.415 84 I N -0.921 119.703 120.570 0.092 0.000 3.428 84 I HA 0.047 4.221 4.170 0.007 0.000 0.286 84 I C 0.874 177.049 176.117 0.095 0.000 1.287 84 I CA 1.004 62.373 61.300 0.116 0.000 1.396 84 I CB -0.360 37.658 38.000 0.030 0.000 1.062 84 I HN 0.493 nan 8.210 nan 0.000 0.471 85 N N -0.127 118.629 118.700 0.093 0.000 2.230 85 N HA 0.039 4.783 4.740 0.007 0.000 0.202 85 N C 0.067 175.629 175.510 0.087 0.000 1.119 85 N CA -0.016 53.078 53.050 0.073 0.000 0.851 85 N CB -0.279 38.242 38.487 0.056 0.000 0.990 85 N HN 0.280 nan 8.380 nan 0.000 0.497 86 N N 0.562 119.337 118.700 0.125 0.000 2.752 86 N HA 0.030 4.774 4.740 0.007 0.000 0.260 86 N C 0.442 176.037 175.510 0.142 0.000 1.562 86 N CA 0.071 53.197 53.050 0.127 0.000 0.788 86 N CB 0.701 39.276 38.487 0.146 0.000 1.192 86 N HN 0.078 nan 8.380 nan 0.000 0.503 87 T N 0.243 114.861 114.554 0.106 0.000 2.755 87 T HA -0.197 4.157 4.350 0.007 0.000 0.266 87 T C 1.625 176.400 174.700 0.125 0.000 1.041 87 T CA 1.554 63.721 62.100 0.111 0.000 1.147 87 T CB 0.076 68.991 68.868 0.079 0.000 0.847 87 T HN 0.266 nan 8.240 nan 0.000 0.478 88 K N 0.545 121.004 120.400 0.098 0.000 2.103 88 K HA -0.042 4.282 4.320 0.007 0.000 0.204 88 K C 2.753 179.412 176.600 0.097 0.000 1.052 88 K CA 1.576 57.908 56.287 0.076 0.000 0.945 88 K CB -0.595 31.944 32.500 0.065 0.000 0.722 88 K HN 0.667 nan 8.250 nan 0.000 0.443 89 S N 0.333 116.120 115.700 0.146 0.000 2.382 89 S HA -0.158 4.317 4.470 0.007 0.000 0.228 89 S C 1.992 176.686 174.600 0.157 0.000 1.027 89 S CA 0.799 59.119 58.200 0.199 0.000 0.991 89 S CB -0.623 62.742 63.200 0.276 0.000 0.823 89 S HN 0.259 nan 8.310 nan 0.000 0.469 90 F N 2.997 122.830 119.950 -0.194 0.000 2.051 90 F HA -0.004 4.527 4.527 0.006 0.000 0.296 90 F C 2.357 178.024 175.800 -0.222 0.000 1.122 90 F CA 1.676 59.373 58.000 -0.506 0.000 1.201 90 F CB -1.021 37.642 39.000 -0.562 0.000 0.978 90 F HN 0.258 nan 8.300 nan 0.000 0.472 91 E N -0.403 119.694 120.200 -0.173 0.000 2.147 91 E HA -0.273 4.081 4.350 0.007 0.000 0.199 91 E C 1.770 178.295 176.600 -0.125 0.000 1.005 91 E CA 1.604 57.877 56.400 -0.211 0.000 0.810 91 E CB -0.314 29.332 29.700 -0.090 0.000 0.736 91 E HN 0.452 nan 8.360 nan 0.000 0.460 92 D N 0.216 120.605 120.400 -0.019 0.000 2.277 92 D HA -0.055 4.589 4.640 0.007 0.000 0.208 92 D C 0.543 176.936 176.300 0.154 0.000 0.962 92 D CA 0.394 54.422 54.000 0.047 0.000 0.865 92 D CB 0.110 40.964 40.800 0.089 0.000 0.939 92 D HN 0.084 nan 8.370 nan 0.000 0.510 93 I N 1.430 122.092 120.570 0.155 0.000 2.532 93 I HA -0.010 4.164 4.170 0.007 0.000 0.302 93 I C 0.890 177.137 176.117 0.215 0.000 1.176 93 I CA 0.956 62.399 61.300 0.238 0.000 1.975 93 I CB -1.118 36.999 38.000 0.194 0.000 1.536 93 I HN 0.096 nan 8.210 nan 0.000 0.919 94 H N 1.696 120.823 119.070 0.096 0.000 1.868 94 H HA 0.060 4.620 4.556 0.006 0.000 0.128 94 H C 1.351 176.675 175.328 -0.008 0.000 1.004 94 H CA 0.123 56.215 56.048 0.074 0.000 0.631 94 H CB 0.422 30.200 29.762 0.025 0.000 0.500 94 H HN 0.173 nan 8.280 nan 0.000 0.286 95 Q N 0.050 119.872 119.800 0.037 0.000 2.297 95 Q HA -0.029 4.315 4.340 0.007 0.000 0.204 95 Q C 1.073 176.966 176.000 -0.179 0.000 0.962 95 Q CA 1.089 56.834 55.803 -0.095 0.000 0.879 95 Q CB 0.049 28.724 28.738 -0.106 0.000 0.947 95 Q HN 0.556 nan 8.270 nan 0.000 0.462 96 Y N 0.884 121.158 120.300 -0.043 0.000 2.163 96 Y HA -0.186 4.368 4.550 0.006 0.000 0.288 96 Y C 2.609 178.414 175.900 -0.158 0.000 1.136 96 Y CA 1.596 59.658 58.100 -0.063 0.000 1.147 96 Y CB -0.356 38.106 38.460 0.004 0.000 0.987 96 Y HN 0.117 nan 8.280 nan 0.000 0.509 97 R N 0.584 121.058 120.500 -0.044 0.000 2.083 97 R HA -0.232 4.112 4.340 0.007 0.000 0.237 97 R C 1.993 178.127 176.300 -0.276 0.000 1.137 97 R CA 2.088 58.047 56.100 -0.236 0.000 0.951 97 R CB -0.325 29.704 30.300 -0.452 0.000 0.851 97 R HN 0.232 nan 8.270 nan 0.000 0.434 98 E N 0.242 120.261 120.200 -0.302 0.000 2.106 98 E HA -0.212 4.142 4.350 0.007 0.000 0.192 98 E C 1.977 178.472 176.600 -0.176 0.000 0.984 98 E CA 1.432 57.676 56.400 -0.260 0.000 0.806 98 E CB 0.034 29.582 29.700 -0.253 0.000 0.750 98 E HN 0.511 nan 8.360 nan 0.000 0.458 99 Q N -0.193 119.514 119.800 -0.156 0.000 2.172 99 Q HA -0.100 4.244 4.340 0.007 0.000 0.200 99 Q C 2.001 177.903 176.000 -0.163 0.000 0.964 99 Q CA 1.066 56.786 55.803 -0.138 0.000 0.855 99 Q CB 0.001 28.666 28.738 -0.121 0.000 0.918 99 Q HN 0.354 nan 8.270 nan 0.000 0.444 100 I N 0.726 121.174 120.570 -0.203 0.000 2.142 100 I HA -0.296 3.878 4.170 0.007 0.000 0.240 100 I C 2.200 178.200 176.117 -0.195 0.000 1.078 100 I CA 1.344 62.478 61.300 -0.277 0.000 1.343 100 I CB -0.200 37.544 38.000 -0.427 0.000 1.046 100 I HN 0.113 nan 8.210 nan 0.000 0.405 101 K N 0.296 120.593 120.400 -0.172 0.000 2.113 101 K HA -0.228 4.096 4.320 0.007 0.000 0.208 101 K C 2.251 178.793 176.600 -0.096 0.000 1.047 101 K CA 1.329 57.542 56.287 -0.123 0.000 0.928 101 K CB -0.236 32.186 32.500 -0.131 0.000 0.716 101 K HN 0.224 nan 8.250 nan 0.000 0.446 102 R N 0.654 121.090 120.500 -0.106 0.000 2.096 102 R HA -0.149 4.195 4.340 0.007 0.000 0.229 102 R C 2.313 178.568 176.300 -0.075 0.000 1.134 102 R CA 1.776 57.825 56.100 -0.085 0.000 0.917 102 R CB -0.697 29.549 30.300 -0.091 0.000 0.832 102 R HN 0.111 nan 8.270 nan 0.000 0.430 103 V N 1.506 121.365 119.914 -0.092 0.000 2.594 103 V HA -0.185 3.939 4.120 0.007 0.000 0.253 103 V C 1.698 177.762 176.094 -0.051 0.000 1.069 103 V CA 1.731 63.984 62.300 -0.078 0.000 1.082 103 V CB -0.252 31.508 31.823 -0.105 0.000 0.680 103 V HN 0.298 nan 8.190 nan 0.000 0.469 104 K N -0.873 119.496 120.400 -0.052 0.000 2.418 104 K HA 0.010 4.334 4.320 0.007 0.000 0.195 104 K C 0.761 177.356 176.600 -0.008 0.000 1.035 104 K CA 0.644 56.920 56.287 -0.019 0.000 1.003 104 K CB -0.279 32.210 32.500 -0.018 0.000 0.793 104 K HN 0.477 nan 8.250 nan 0.000 0.494 105 D N 0.630 121.017 120.400 -0.021 0.000 2.811 105 D HA -0.146 4.498 4.640 0.007 0.000 0.231 105 D C -0.616 175.683 176.300 -0.001 0.000 1.157 105 D CA 1.000 54.993 54.000 -0.012 0.000 0.716 105 D CB -1.054 39.744 40.800 -0.003 0.000 1.077 105 D HN 0.170 nan 8.370 nan 0.000 0.428 106 S N -1.120 114.577 115.700 -0.005 0.000 2.556 106 S HA 0.488 4.962 4.470 0.007 0.000 0.271 106 S C -0.209 174.388 174.600 -0.006 0.000 1.135 106 S CA -0.655 57.554 58.200 0.014 0.000 0.858 106 S CB 1.750 64.977 63.200 0.045 0.000 1.114 106 S HN -0.125 nan 8.310 nan 0.000 0.468 107 D N 1.059 121.464 120.400 0.008 0.000 2.449 107 D HA 0.296 4.940 4.640 0.007 0.000 0.210 107 D C -0.781 175.518 176.300 -0.002 0.000 1.094 107 D CA 0.339 54.330 54.000 -0.015 0.000 0.846 107 D CB 0.422 41.217 40.800 -0.008 0.000 1.003 107 D HN 0.512 nan 8.370 nan 0.000 0.504 108 D N 0.987 121.416 120.400 0.048 0.000 2.473 108 D HA 0.242 4.886 4.640 0.007 0.000 0.253 108 D C -1.166 175.221 176.300 0.144 0.000 1.233 108 D CA -0.224 53.828 54.000 0.087 0.000 0.908 108 D CB 2.798 43.664 40.800 0.110 0.000 1.170 108 D HN -0.189 nan 8.370 nan 0.000 0.558 109 V N 3.015 122.969 119.914 0.067 0.000 2.709 109 V HA 0.463 4.587 4.120 0.007 0.000 0.308 109 V C -2.526 173.585 176.094 0.029 0.000 1.062 109 V CA -2.144 60.149 62.300 -0.011 0.000 0.901 109 V CB 2.467 34.301 31.823 0.020 0.000 1.003 109 V HN 0.232 nan 8.190 nan 0.000 0.425 110 P HA 0.122 nan 4.420 nan 0.000 0.261 110 P C -0.731 176.642 177.300 0.121 0.000 1.165 110 P CA 0.484 63.610 63.100 0.042 0.000 0.759 110 P CB 0.263 31.954 31.700 -0.015 0.000 0.772 111 M N 2.401 122.069 119.600 0.115 0.000 2.484 111 M HA 0.318 4.802 4.480 0.007 0.000 0.292 111 M C -2.041 174.328 176.300 0.115 0.000 1.123 111 M CA -0.560 54.825 55.300 0.142 0.000 0.910 111 M CB 1.987 34.667 32.600 0.133 0.000 1.782 111 M HN -0.005 nan 8.290 nan 0.000 0.512 112 V N 3.856 123.832 119.914 0.103 0.000 2.876 112 V HA 0.573 4.697 4.120 0.007 0.000 0.312 112 V C -1.134 175.035 176.094 0.125 0.000 1.085 112 V CA -0.848 61.506 62.300 0.090 0.000 0.945 112 V CB 2.335 34.164 31.823 0.012 0.000 1.017 112 V HN 0.733 nan 8.190 nan 0.000 0.428 113 L N 4.172 125.511 121.223 0.194 0.000 2.275 113 L HA 0.637 4.981 4.340 0.007 0.000 0.288 113 L C -1.024 175.970 176.870 0.206 0.000 1.046 113 L CA -0.257 54.768 54.840 0.308 0.000 0.805 113 L CB 1.702 44.048 42.059 0.479 0.000 1.193 113 L HN 0.479 nan 8.230 nan 0.000 0.426 114 V N 4.216 124.194 119.914 0.107 0.000 2.398 114 V HA 0.349 4.474 4.120 0.007 0.000 0.282 114 V C 0.585 176.417 176.094 -0.436 0.000 1.014 114 V CA -0.624 61.591 62.300 -0.142 0.000 0.838 114 V CB 1.613 33.330 31.823 -0.178 0.000 1.018 114 V HN 0.903 nan 8.190 nan 0.000 0.432 115 G N 3.273 111.715 108.800 -0.596 0.000 2.530 115 G HA2 0.301 4.265 3.960 0.007 0.000 0.313 115 G HA3 0.301 4.265 3.960 0.007 0.000 0.313 115 G C -0.156 174.396 174.900 -0.580 0.000 0.971 115 G CA -0.173 44.203 45.100 -1.207 0.000 1.237 115 G HN 0.588 nan 8.290 nan 0.000 0.446 116 N N 1.290 119.703 118.700 -0.478 0.000 2.447 116 N HA 0.305 5.049 4.740 0.007 0.000 0.271 116 N C 0.689 176.110 175.510 -0.148 0.000 1.226 116 N CA -0.542 52.365 53.050 -0.238 0.000 0.980 116 N CB 0.502 38.895 38.487 -0.157 0.000 1.206 116 N HN 0.481 nan 8.380 nan 0.000 0.558 117 K N -0.749 119.595 120.400 -0.093 0.000 3.338 117 K HA -0.156 4.168 4.320 0.007 0.000 0.292 117 K C 0.695 177.258 176.600 -0.061 0.000 1.268 117 K CA 0.774 57.029 56.287 -0.052 0.000 0.853 117 K CB -2.577 29.918 32.500 -0.008 0.000 1.342 117 K HN 0.696 nan 8.250 nan 0.000 0.501 118 C N -0.422 118.826 119.300 -0.087 0.000 2.522 118 C HA 0.025 4.489 4.460 0.007 0.000 0.271 118 C C 1.747 176.696 174.990 -0.068 0.000 1.425 118 C CA 0.509 59.482 59.018 -0.076 0.000 1.751 118 C CB -0.538 27.145 27.740 -0.095 0.000 1.775 118 C HN 0.510 nan 8.230 nan 0.000 0.557 119 D N 0.842 121.194 120.400 -0.080 0.000 2.336 119 D HA 0.043 4.687 4.640 0.007 0.000 0.229 119 D C 0.555 176.819 176.300 -0.060 0.000 1.061 119 D CA 0.229 54.181 54.000 -0.081 0.000 0.875 119 D CB -0.099 40.632 40.800 -0.115 0.000 0.904 119 D HN 0.540 nan 8.370 nan 0.000 0.525 120 L N 0.452 121.649 121.223 -0.043 0.000 2.343 120 L HA 0.411 4.755 4.340 0.007 0.000 0.275 120 L C 1.468 178.328 176.870 -0.017 0.000 1.056 120 L CA -0.685 54.141 54.840 -0.025 0.000 0.804 120 L CB 1.838 43.891 42.059 -0.010 0.000 1.203 120 L HN -0.119 nan 8.230 nan 0.000 0.440 121 A N 2.433 125.246 122.820 -0.011 0.000 2.066 121 A HA 0.080 4.404 4.320 0.007 0.000 0.218 121 A C 1.463 179.047 177.584 0.001 0.000 1.157 121 A CA 0.970 53.004 52.037 -0.007 0.000 0.670 121 A CB -0.215 18.782 19.000 -0.005 0.000 0.804 121 A HN 0.748 nan 8.150 nan 0.000 0.453 122 A N 0.415 123.239 122.820 0.006 0.000 3.029 122 A HA 0.366 4.690 4.320 0.007 0.000 0.251 122 A C 0.641 178.235 177.584 0.016 0.000 1.749 122 A CA -0.286 51.760 52.037 0.014 0.000 1.386 122 A CB -0.870 18.142 19.000 0.021 0.000 1.043 122 A HN 0.472 nan 8.150 nan 0.000 0.638 123 R N 0.154 120.660 120.500 0.010 0.000 2.441 123 R HA 0.392 4.736 4.340 0.007 0.000 0.284 123 R C 1.209 177.517 176.300 0.013 0.000 1.070 123 R CA 0.872 56.979 56.100 0.011 0.000 1.047 123 R CB 0.590 30.892 30.300 0.003 0.000 1.016 123 R HN 0.516 nan 8.270 nan 0.000 0.477 124 T N -1.122 113.441 114.554 0.016 0.000 3.168 124 T HA 0.117 4.471 4.350 0.007 0.000 0.261 124 T C -0.038 174.655 174.700 -0.012 0.000 0.931 124 T CA -0.201 61.907 62.100 0.012 0.000 0.949 124 T CB 0.239 69.125 68.868 0.030 0.000 1.229 124 T HN 0.206 nan 8.240 nan 0.000 0.504 125 V N 4.034 123.933 119.914 -0.026 0.000 2.339 125 V HA 0.364 4.488 4.120 0.007 0.000 0.261 125 V C 0.027 176.059 176.094 -0.104 0.000 1.058 125 V CA -0.775 61.443 62.300 -0.136 0.000 0.897 125 V CB 0.575 32.257 31.823 -0.234 0.000 1.052 125 V HN 0.398 nan 8.190 nan 0.000 0.480 126 E N 2.308 122.448 120.200 -0.100 0.000 2.418 126 E HA 0.043 4.397 4.350 0.007 0.000 0.261 126 E C 1.368 177.917 176.600 -0.086 0.000 1.070 126 E CA 0.144 56.506 56.400 -0.063 0.000 0.931 126 E CB 1.002 30.674 29.700 -0.046 0.000 0.954 126 E HN 0.557 nan 8.360 nan 0.000 0.439 127 S N 2.243 117.934 115.700 -0.015 0.000 2.359 127 S HA -0.251 4.223 4.470 0.007 0.000 0.223 127 S C 1.818 176.372 174.600 -0.075 0.000 1.039 127 S CA 1.752 59.966 58.200 0.024 0.000 1.042 127 S CB 0.032 63.302 63.200 0.116 0.000 0.915 127 S HN 0.435 nan 8.310 nan 0.000 0.439 128 R N 1.168 121.643 120.500 -0.041 0.000 2.113 128 R HA -0.129 4.215 4.340 0.007 0.000 0.244 128 R C 2.472 178.730 176.300 -0.070 0.000 1.142 128 R CA 2.312 58.386 56.100 -0.042 0.000 0.953 128 R CB -0.971 29.316 30.300 -0.022 0.000 0.860 128 R HN 0.619 nan 8.270 nan 0.000 0.438 129 Q N -1.070 118.682 119.800 -0.081 0.000 1.985 129 Q HA -0.202 4.142 4.340 0.007 0.000 0.207 129 Q C 1.962 177.926 176.000 -0.061 0.000 0.996 129 Q CA 2.428 58.199 55.803 -0.053 0.000 0.851 129 Q CB -0.372 28.319 28.738 -0.080 0.000 0.921 129 Q HN 0.463 nan 8.270 nan 0.000 0.418 130 A N 0.364 123.016 122.820 -0.280 0.000 1.940 130 A HA -0.296 4.028 4.320 0.007 0.000 0.219 130 A C 1.976 179.298 177.584 -0.436 0.000 1.176 130 A CA 1.906 53.726 52.037 -0.362 0.000 0.631 130 A CB -0.799 17.828 19.000 -0.622 0.000 0.814 130 A HN 0.627 nan 8.150 nan 0.000 0.446 131 Q N -0.575 118.948 119.800 -0.462 0.000 2.079 131 Q HA -0.217 4.127 4.340 0.007 0.000 0.200 131 Q C 0.970 176.892 176.000 -0.130 0.000 0.974 131 Q CA 1.821 57.439 55.803 -0.310 0.000 0.840 131 Q CB -0.152 28.528 28.738 -0.097 0.000 0.898 131 Q HN 0.624 nan 8.270 nan 0.000 0.430 132 D N 0.201 120.543 120.400 -0.097 0.000 2.371 132 D HA -0.082 4.562 4.640 0.007 0.000 0.221 132 D C 1.451 177.683 176.300 -0.114 0.000 0.986 132 D CA 0.258 54.217 54.000 -0.068 0.000 0.899 132 D CB 0.158 40.930 40.800 -0.047 0.000 0.902 132 D HN 0.203 nan 8.370 nan 0.000 0.530 133 L N 0.403 121.531 121.223 -0.158 0.000 2.068 133 L HA 0.128 4.472 4.340 0.007 0.000 0.204 133 L C 2.062 178.684 176.870 -0.414 0.000 1.076 133 L CA 1.233 55.855 54.840 -0.363 0.000 0.753 133 L CB -0.718 41.139 42.059 -0.335 0.000 0.910 133 L HN -0.011 nan 8.230 nan 0.000 0.439 134 A N -0.100 122.635 122.820 -0.141 0.000 1.903 134 A HA -0.278 4.046 4.320 0.007 0.000 0.219 134 A C 2.478 180.106 177.584 0.073 0.000 1.191 134 A CA 2.088 54.161 52.037 0.059 0.000 0.638 134 A CB -0.699 18.384 19.000 0.138 0.000 0.823 134 A HN 0.489 nan 8.150 nan 0.000 0.451 135 R N -0.921 119.589 120.500 0.016 0.000 2.082 135 R HA -0.134 4.210 4.340 0.007 0.000 0.234 135 R C 2.643 178.968 176.300 0.041 0.000 1.136 135 R CA 1.631 57.750 56.100 0.033 0.000 0.935 135 R CB -0.720 29.585 30.300 0.009 0.000 0.842 135 R HN 0.545 nan 8.270 nan 0.000 0.430 136 S N -0.412 115.274 115.700 -0.023 0.000 2.407 136 S HA -0.168 4.306 4.470 0.007 0.000 0.235 136 S C 1.482 176.205 174.600 0.204 0.000 1.036 136 S CA 1.263 59.472 58.200 0.016 0.000 1.013 136 S CB -0.130 63.004 63.200 -0.109 0.000 0.820 136 S HN 0.324 nan 8.310 nan 0.000 0.476 137 Y N 0.052 120.381 120.300 0.048 0.000 2.503 137 Y HA 0.302 4.854 4.550 0.004 0.000 0.278 137 Y C 2.130 178.063 175.900 0.056 0.000 1.111 137 Y CA -0.247 57.883 58.100 0.051 0.000 1.270 137 Y CB -0.806 37.691 38.460 0.061 0.000 1.063 137 Y HN 0.325 nan 8.280 nan 0.000 0.548 138 G N 1.393 110.322 108.800 0.215 0.000 2.155 138 G HA2 -0.300 3.665 3.960 0.007 0.000 0.257 138 G HA3 -0.300 3.665 3.960 0.007 0.000 0.257 138 G C 0.351 175.344 174.900 0.155 0.000 0.983 138 G CA 0.536 45.726 45.100 0.150 0.000 0.676 138 G HN 0.463 nan 8.290 nan 0.000 0.528 139 I N -2.298 118.393 120.570 0.202 0.000 2.498 139 I HA 0.737 4.911 4.170 0.007 0.000 0.301 139 I C -1.929 174.299 176.117 0.185 0.000 0.984 139 I CA -3.078 58.335 61.300 0.187 0.000 1.204 139 I CB 1.378 39.510 38.000 0.219 0.000 1.362 139 I HN -0.191 nan 8.210 nan 0.000 0.471 140 P HA 0.018 nan 4.420 nan 0.000 0.271 140 P C -1.555 175.888 177.300 0.238 0.000 1.238 140 P CA 0.351 63.544 63.100 0.155 0.000 0.794 140 P CB 0.149 31.907 31.700 0.097 0.000 0.959 141 Y N 1.111 121.448 120.300 0.063 0.000 2.329 141 Y HA 0.587 5.140 4.550 0.006 0.000 0.328 141 Y C -1.365 174.544 175.900 0.016 0.000 0.992 141 Y CA -1.068 57.068 58.100 0.060 0.000 1.151 141 Y CB 0.552 39.055 38.460 0.072 0.000 1.150 141 Y HN 0.105 nan 8.280 nan 0.000 0.450 142 I N 5.501 125.773 120.570 -0.496 0.000 2.447 142 I HA 0.307 4.481 4.170 0.007 0.000 0.287 142 I C -0.413 175.316 176.117 -0.647 0.000 1.023 142 I CA -0.472 60.530 61.300 -0.497 0.000 1.083 142 I CB 1.900 39.749 38.000 -0.252 0.000 1.245 142 I HN 0.560 nan 8.210 nan 0.000 0.434 143 E N 3.794 123.618 120.200 -0.626 0.000 2.319 143 E HA 0.673 5.027 4.350 0.007 0.000 0.268 143 E C -0.519 175.912 176.600 -0.282 0.000 1.050 143 E CA -0.361 55.772 56.400 -0.444 0.000 0.878 143 E CB 1.467 30.970 29.700 -0.329 0.000 1.066 143 E HN 0.683 nan 8.360 nan 0.000 0.406 144 T N -1.634 112.779 114.554 -0.235 0.000 2.812 144 T HA 0.592 4.946 4.350 0.007 0.000 0.294 144 T C -0.705 173.909 174.700 -0.144 0.000 1.159 144 T CA -0.970 61.022 62.100 -0.180 0.000 1.008 144 T CB 1.753 70.513 68.868 -0.179 0.000 1.289 144 T HN 0.291 nan 8.240 nan 0.000 0.514 145 S N -0.965 114.662 115.700 -0.121 0.000 2.592 145 S HA 0.603 5.077 4.470 0.007 0.000 0.275 145 S C 0.682 175.221 174.600 -0.101 0.000 1.169 145 S CA -0.125 58.006 58.200 -0.115 0.000 0.958 145 S CB 1.086 64.203 63.200 -0.137 0.000 1.095 145 S HN 1.333 nan 8.310 nan 0.000 0.471 146 A N 4.723 127.512 122.820 -0.052 0.000 2.067 146 A HA 0.121 4.445 4.320 0.007 0.000 0.217 146 A C 2.065 179.542 177.584 -0.179 0.000 1.156 146 A CA 0.724 52.775 52.037 0.024 0.000 0.683 146 A CB -0.342 18.794 19.000 0.225 0.000 0.808 146 A HN 0.714 nan 8.150 nan 0.000 0.455 147 K N 0.476 120.537 120.400 -0.565 0.000 1.985 147 K HA -0.128 4.196 4.320 0.007 0.000 0.210 147 K C 1.584 177.907 176.600 -0.461 0.000 1.047 147 K CA 2.114 57.797 56.287 -1.008 0.000 0.932 147 K CB -0.530 31.500 32.500 -0.782 0.000 0.716 147 K HN 0.527 nan 8.250 nan 0.000 0.439 148 T N -1.251 113.134 114.554 -0.282 0.000 3.107 148 T HA 0.204 4.558 4.350 0.007 0.000 0.249 148 T C 1.032 175.660 174.700 -0.121 0.000 1.096 148 T CA -0.088 61.907 62.100 -0.175 0.000 1.012 148 T CB 0.366 69.148 68.868 -0.143 0.000 0.977 148 T HN 0.297 nan 8.240 nan 0.000 0.527 149 R N 0.214 120.648 120.500 -0.110 0.000 4.115 149 R HA -0.243 4.101 4.340 0.007 0.000 0.417 149 R C 0.392 176.642 176.300 -0.084 0.000 0.756 149 R CA 1.461 57.516 56.100 -0.075 0.000 1.709 149 R CB -1.573 28.693 30.300 -0.058 0.000 2.307 149 R HN 0.630 nan 8.270 nan 0.000 0.451 150 Q N -0.230 119.514 119.800 -0.093 0.000 3.251 150 Q HA -0.090 4.254 4.340 0.007 0.000 0.380 150 Q C 1.147 177.083 176.000 -0.106 0.000 1.047 150 Q CA 1.750 57.496 55.803 -0.096 0.000 1.231 150 Q CB -0.194 28.484 28.738 -0.099 0.000 1.012 150 Q HN 0.533 nan 8.270 nan 0.000 0.438 151 G N 1.696 110.430 108.800 -0.109 0.000 2.320 151 G HA2 -0.355 3.609 3.960 0.007 0.000 0.242 151 G HA3 -0.355 3.609 3.960 0.007 0.000 0.242 151 G C 0.742 175.566 174.900 -0.127 0.000 1.033 151 G CA 0.224 45.248 45.100 -0.127 0.000 0.620 151 G HN 0.577 nan 8.290 nan 0.000 0.517 152 V N 0.776 120.629 119.914 -0.101 0.000 2.324 152 V HA -0.175 3.949 4.120 0.007 0.000 0.250 152 V C 2.485 178.540 176.094 -0.065 0.000 1.060 152 V CA 3.120 65.385 62.300 -0.057 0.000 1.042 152 V CB -0.392 31.419 31.823 -0.021 0.000 0.650 152 V HN 0.600 nan 8.190 nan 0.000 0.450 153 E N -0.069 120.019 120.200 -0.187 0.000 2.033 153 E HA -0.182 4.172 4.350 0.007 0.000 0.189 153 E C 1.892 178.229 176.600 -0.439 0.000 0.979 153 E CA 1.264 57.393 56.400 -0.452 0.000 0.802 153 E CB -0.219 29.187 29.700 -0.490 0.000 0.763 153 E HN 0.657 nan 8.360 nan 0.000 0.449 154 D N -0.109 120.155 120.400 -0.225 0.000 2.157 154 D HA -0.301 4.343 4.640 0.007 0.000 0.191 154 D C 1.727 177.970 176.300 -0.094 0.000 1.004 154 D CA 1.968 55.900 54.000 -0.113 0.000 0.854 154 D CB -0.141 40.601 40.800 -0.098 0.000 0.936 154 D HN 0.312 nan 8.370 nan 0.000 0.446 155 A N -0.192 122.545 122.820 -0.138 0.000 1.849 155 A HA -0.212 4.112 4.320 0.007 0.000 0.217 155 A C 2.036 179.521 177.584 -0.165 0.000 1.202 155 A CA 1.455 53.382 52.037 -0.183 0.000 0.629 155 A CB -1.195 17.645 19.000 -0.267 0.000 0.834 155 A HN 0.253 nan 8.150 nan 0.000 0.447 156 F N -1.668 118.219 119.950 -0.106 0.000 2.146 156 F HA -0.116 4.416 4.527 0.007 0.000 0.298 156 F C 2.371 178.253 175.800 0.138 0.000 1.096 156 F CA 1.346 59.339 58.000 -0.012 0.000 1.275 156 F CB -0.537 38.447 39.000 -0.026 0.000 1.008 156 F HN 0.269 nan 8.300 nan 0.000 0.480 157 Y N 0.246 120.603 120.300 0.096 0.000 2.224 157 Y HA -0.177 4.377 4.550 0.006 0.000 0.289 157 Y C 2.667 178.548 175.900 -0.033 0.000 1.146 157 Y CA 1.133 59.235 58.100 0.003 0.000 1.182 157 Y CB -1.882 36.576 38.460 -0.003 0.000 0.983 157 Y HN 0.014 nan 8.280 nan 0.000 0.524 158 T N 1.122 115.758 114.554 0.136 0.000 2.635 158 T HA -0.226 4.128 4.350 0.007 0.000 0.267 158 T C 2.110 176.829 174.700 0.032 0.000 1.040 158 T CA 1.585 63.719 62.100 0.056 0.000 1.156 158 T CB -0.847 68.033 68.868 0.020 0.000 0.863 158 T HN 0.208 nan 8.240 nan 0.000 0.430 159 L N 1.405 122.641 121.223 0.021 0.000 2.013 159 L HA -0.105 4.239 4.340 0.007 0.000 0.212 159 L C 2.465 179.322 176.870 -0.022 0.000 1.073 159 L CA 1.549 56.392 54.840 0.005 0.000 0.753 159 L CB -0.892 41.161 42.059 -0.011 0.000 0.890 159 L HN 0.100 nan 8.230 nan 0.000 0.432 160 V N -0.333 119.541 119.914 -0.067 0.000 2.282 160 V HA -0.358 3.766 4.120 0.007 0.000 0.249 160 V C 2.808 178.798 176.094 -0.172 0.000 1.057 160 V CA 2.234 64.380 62.300 -0.257 0.000 1.032 160 V CB -0.644 30.930 31.823 -0.415 0.000 0.645 160 V HN 0.452 nan 8.190 nan 0.000 0.447 161 R N -0.116 120.334 120.500 -0.084 0.000 2.091 161 R HA -0.151 4.193 4.340 0.007 0.000 0.238 161 R C 2.317 178.626 176.300 0.015 0.000 1.136 161 R CA 1.418 57.501 56.100 -0.029 0.000 0.959 161 R CB -0.364 29.936 30.300 -0.001 0.000 0.856 161 R HN 0.533 nan 8.270 nan 0.000 0.437 162 E N 0.231 120.446 120.200 0.026 0.000 2.085 162 E HA -0.198 4.156 4.350 0.007 0.000 0.194 162 E C 2.030 178.685 176.600 0.091 0.000 0.994 162 E CA 1.305 57.743 56.400 0.063 0.000 0.801 162 E CB -0.251 29.486 29.700 0.062 0.000 0.743 162 E HN 0.451 nan 8.360 nan 0.000 0.453 163 I N 0.416 121.024 120.570 0.065 0.000 2.394 163 I HA -0.211 3.963 4.170 0.007 0.000 0.251 163 I C 2.458 178.673 176.117 0.164 0.000 1.136 163 I CA 0.766 62.133 61.300 0.112 0.000 1.425 163 I CB -0.196 37.888 38.000 0.139 0.000 1.079 163 I HN -0.038 nan 8.210 nan 0.000 0.425 164 R N 0.773 121.346 120.500 0.121 0.000 2.120 164 R HA -0.141 4.203 4.340 0.007 0.000 0.234 164 R C 1.418 177.785 176.300 0.111 0.000 1.123 164 R CA 1.030 57.205 56.100 0.125 0.000 0.975 164 R CB -0.094 30.250 30.300 0.073 0.000 0.866 164 R HN 0.421 nan 8.270 nan 0.000 0.446 165 Q N -0.438 119.429 119.800 0.112 0.000 2.244 165 Q HA 0.113 4.458 4.340 0.007 0.000 0.239 165 Q C -0.601 175.473 176.000 0.124 0.000 0.890 165 Q CA 0.057 55.915 55.803 0.091 0.000 0.964 165 Q CB 0.373 29.153 28.738 0.070 0.000 1.076 165 Q HN 0.210 nan 8.270 nan 0.000 0.447 166 H N 0.000 119.102 119.070 0.054 0.000 2.539 166 H HA 0.000 4.564 4.556 0.013 0.000 0.296 166 H CA 0.000 56.081 56.048 0.054 0.000 1.023 166 H CB 0.000 29.798 29.762 0.060 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496