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 1men_1_C DATA FIRST_RESID 0 DATA SEQUENCE RILVAVLISG TGSNLQALID STREPNSSAQ IDIVISNKAA VAGLDKAERA DATA SEQUENCE GIPTRVINHK LYKNRVEFDS AIDLVLEEFS IDIVCLAGFM RILSGPFVQK DATA SEQUENCE WNGKMLNIHP SLLPSFKGSN AHEQALETGV TVTGCTVHFV AEDVDAGQII DATA SEQUENCE LQEAVPVKRG DTVATLSERV KLAEHKIFPA ALQLVASGTV QLGENGKICW DATA SEQUENCE V 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.308 176.300 0.013 0.000 0.893 0 R CA 0.000 56.105 56.100 0.008 0.000 0.921 0 R CB 0.000 30.304 30.300 0.007 0.000 0.687 1 I N 3.690 124.267 120.570 0.011 0.000 2.533 1 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 1 I C -0.020 176.108 176.117 0.019 0.000 1.109 1 I CA -0.199 61.112 61.300 0.019 0.000 1.412 1 I CB 0.762 38.772 38.000 0.017 0.000 1.396 1 I HN 0.067 nan 8.210 nan 0.000 0.543 2 L N 8.157 129.401 121.223 0.034 0.000 2.290 2 L HA 0.314 4.654 4.340 -0.000 0.000 0.284 2 L C 0.180 177.065 176.870 0.026 0.000 1.078 2 L CA -0.046 54.816 54.840 0.037 0.000 0.815 2 L CB 1.119 43.218 42.059 0.066 0.000 1.162 2 L HN 0.199 nan 8.230 nan 0.000 0.435 3 V N 2.706 122.613 119.914 -0.012 0.000 2.628 3 V HA 0.838 4.958 4.120 -0.000 0.000 0.306 3 V C 0.069 176.105 176.094 -0.097 0.000 1.045 3 V CA -0.859 61.409 62.300 -0.054 0.000 0.905 3 V CB 1.746 33.520 31.823 -0.082 0.000 0.997 3 V HN 0.849 nan 8.190 nan 0.000 0.436 4 A N 4.087 126.819 122.820 -0.146 0.000 2.318 4 A HA 0.828 5.148 4.320 -0.000 0.000 0.324 4 A C -0.850 176.599 177.584 -0.225 0.000 1.170 4 A CA -0.513 51.401 52.037 -0.206 0.000 0.810 4 A CB 1.380 20.228 19.000 -0.252 0.000 1.198 4 A HN 0.676 nan 8.150 nan 0.000 0.484 5 V N 4.249 124.034 119.914 -0.216 0.000 2.357 5 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 5 V C -0.205 175.771 176.094 -0.196 0.000 1.018 5 V CA -0.372 61.806 62.300 -0.203 0.000 0.841 5 V CB 1.118 32.828 31.823 -0.188 0.000 0.991 5 V HN 0.752 nan 8.190 nan 0.000 0.437 6 L N 6.838 127.921 121.223 -0.233 0.000 2.289 6 L HA 0.676 5.016 4.340 -0.000 0.000 0.285 6 L C -0.161 176.717 176.870 0.014 0.000 1.049 6 L CA -0.243 54.435 54.840 -0.270 0.000 0.804 6 L CB 1.344 42.892 42.059 -0.851 0.000 1.195 6 L HN 0.693 nan 8.230 nan 0.000 0.428 7 I N -0.772 119.903 120.570 0.174 0.000 3.145 7 I HA 0.574 4.744 4.170 -0.000 0.000 0.313 7 I C 0.006 176.283 176.117 0.266 0.000 1.122 7 I CA -0.578 60.853 61.300 0.217 0.000 0.987 7 I CB 2.431 40.486 38.000 0.092 0.000 1.236 7 I HN 0.372 nan 8.210 nan 0.000 0.453 8 S N 0.496 116.286 115.700 0.149 0.000 2.744 8 S HA 0.549 5.019 4.470 -0.000 0.000 0.265 8 S C 0.282 174.910 174.600 0.045 0.000 1.065 8 S CA 0.136 58.377 58.200 0.068 0.000 1.191 8 S CB 1.108 64.291 63.200 -0.028 0.000 1.150 8 S HN 1.071 nan 8.310 nan 0.000 0.646 9 G N 1.113 109.945 108.800 0.052 0.000 3.255 9 G HA2 0.267 4.227 3.960 -0.000 0.000 0.161 9 G HA3 0.267 4.227 3.960 -0.000 0.000 0.161 9 G C 0.598 175.519 174.900 0.035 0.000 1.173 9 G CA 0.505 45.628 45.100 0.037 0.000 1.106 9 G HN 0.036 nan 8.290 nan 0.000 0.650 10 T N 0.671 115.246 114.554 0.035 0.000 2.597 10 T HA 0.107 4.457 4.350 -0.000 0.000 0.267 10 T C 1.933 176.649 174.700 0.026 0.000 1.053 10 T CA 3.110 65.229 62.100 0.032 0.000 1.165 10 T CB -0.778 68.115 68.868 0.041 0.000 0.863 10 T HN 2.194 nan 8.240 nan 0.000 0.427 11 G N 0.317 109.137 108.800 0.034 0.000 2.131 11 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.223 11 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.223 11 G C 1.116 176.007 174.900 -0.015 0.000 0.990 11 G CA 1.114 46.221 45.100 0.011 0.000 0.671 11 G HN 0.812 nan 8.290 nan 0.000 0.521 12 S N -0.070 115.642 115.700 0.019 0.000 2.382 12 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 12 S C 1.897 176.367 174.600 -0.216 0.000 1.027 12 S CA 1.522 59.691 58.200 -0.051 0.000 0.991 12 S CB -0.298 62.992 63.200 0.151 0.000 0.823 12 S HN 0.511 nan 8.310 nan 0.000 0.469 13 N N 1.502 120.207 118.700 0.007 0.000 2.188 13 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 13 N C 1.787 177.208 175.510 -0.148 0.000 1.018 13 N CA 1.391 54.451 53.050 0.016 0.000 0.858 13 N CB -0.474 38.145 38.487 0.220 0.000 0.989 13 N HN 0.422 nan 8.380 nan 0.000 0.426 14 L N 2.100 123.249 121.223 -0.123 0.000 1.989 14 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 14 L C 2.481 179.251 176.870 -0.167 0.000 1.071 14 L CA 1.881 56.627 54.840 -0.157 0.000 0.749 14 L CB -0.987 41.011 42.059 -0.101 0.000 0.890 14 L HN 0.047 nan 8.230 nan 0.000 0.431 15 Q N -0.003 119.701 119.800 -0.159 0.000 2.061 15 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 15 Q C 2.146 178.039 176.000 -0.177 0.000 0.984 15 Q CA 2.409 58.121 55.803 -0.153 0.000 0.846 15 Q CB -0.629 28.019 28.738 -0.150 0.000 0.902 15 Q HN 0.655 nan 8.270 nan 0.000 0.421 16 A N -0.229 122.438 122.820 -0.256 0.000 1.972 16 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 16 A C 2.062 179.556 177.584 -0.151 0.000 1.169 16 A CA 1.273 53.181 52.037 -0.216 0.000 0.635 16 A CB -0.565 18.260 19.000 -0.292 0.000 0.810 16 A HN 0.461 nan 8.150 nan 0.000 0.446 17 L N -0.924 120.183 121.223 -0.193 0.000 2.131 17 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 17 L C 2.368 179.146 176.870 -0.153 0.000 1.087 17 L CA 0.657 55.371 54.840 -0.210 0.000 0.767 17 L CB -0.342 41.513 42.059 -0.340 0.000 0.917 17 L HN 0.355 nan 8.230 nan 0.000 0.441 18 I N -0.043 120.444 120.570 -0.139 0.000 2.179 18 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 18 I C 2.122 178.191 176.117 -0.080 0.000 1.088 18 I CA 1.279 62.518 61.300 -0.102 0.000 1.357 18 I CB -0.344 37.601 38.000 -0.091 0.000 1.051 18 I HN 0.275 nan 8.210 nan 0.000 0.409 19 D N 0.526 120.878 120.400 -0.080 0.000 2.104 19 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 19 D C 2.359 178.631 176.300 -0.047 0.000 0.994 19 D CA 1.981 55.947 54.000 -0.058 0.000 0.830 19 D CB -0.337 40.429 40.800 -0.057 0.000 0.959 19 D HN 0.372 nan 8.370 nan 0.000 0.452 20 S N -0.352 115.317 115.700 -0.053 0.000 2.423 20 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 20 S C 1.985 176.562 174.600 -0.038 0.000 1.014 20 S CA 1.366 59.544 58.200 -0.037 0.000 0.965 20 S CB -0.448 62.731 63.200 -0.035 0.000 0.785 20 S HN 0.090 nan 8.310 nan 0.000 0.495 21 T N 1.560 116.083 114.554 -0.052 0.000 2.904 21 T HA 0.133 4.483 4.350 -0.000 0.000 0.267 21 T C 1.808 176.488 174.700 -0.032 0.000 1.059 21 T CA 1.004 63.077 62.100 -0.045 0.000 1.137 21 T CB -0.242 68.591 68.868 -0.058 0.000 0.879 21 T HN 0.255 nan 8.240 nan 0.000 0.467 22 R N 1.498 121.978 120.500 -0.033 0.000 2.328 22 R HA 0.121 4.461 4.340 -0.000 0.000 0.207 22 R C 0.741 177.030 176.300 -0.017 0.000 1.056 22 R CA 0.371 56.457 56.100 -0.024 0.000 1.016 22 R CB -0.225 30.059 30.300 -0.026 0.000 0.872 22 R HN 0.417 nan 8.270 nan 0.000 0.471 23 E N 1.138 121.328 120.200 -0.016 0.000 2.392 23 E HA 0.111 4.461 4.350 -0.000 0.000 0.259 23 E C -2.124 174.472 176.600 -0.007 0.000 1.108 23 E CA -1.725 54.669 56.400 -0.010 0.000 0.916 23 E CB 0.133 29.828 29.700 -0.008 0.000 0.989 23 E HN 0.081 nan 8.360 nan 0.000 0.432 24 P HA 0.198 nan 4.420 nan 0.000 0.282 24 P C -0.056 177.244 177.300 0.000 0.000 1.249 24 P CA -0.246 62.853 63.100 -0.002 0.000 0.806 24 P CB 0.891 32.592 31.700 0.000 0.000 0.984 25 N N -1.837 116.863 118.700 0.001 0.000 2.994 25 N HA -0.132 4.608 4.740 -0.000 0.000 0.221 25 N C 0.052 175.562 175.510 0.000 0.000 0.900 25 N CA 0.903 53.954 53.050 0.002 0.000 1.008 25 N CB -1.555 36.935 38.487 0.006 0.000 1.053 25 N HN 0.526 nan 8.380 nan 0.000 0.580 26 S N 0.562 116.260 115.700 -0.004 0.000 2.549 26 S HA 0.320 4.790 4.470 -0.000 0.000 0.279 26 S C 1.162 175.757 174.600 -0.007 0.000 1.321 26 S CA 0.443 58.638 58.200 -0.008 0.000 1.054 26 S CB 0.648 63.839 63.200 -0.014 0.000 0.899 26 S HN 0.317 nan 8.310 nan 0.000 0.497 27 S N 3.110 118.806 115.700 -0.008 0.000 2.583 27 S HA 0.637 5.107 4.470 -0.000 0.000 0.239 27 S C 0.082 174.678 174.600 -0.006 0.000 0.966 27 S CA -0.163 58.034 58.200 -0.005 0.000 0.973 27 S CB -0.124 63.074 63.200 -0.003 0.000 0.794 27 S HN 0.980 nan 8.310 nan 0.000 0.463 28 A N 1.311 124.124 122.820 -0.012 0.000 2.606 28 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 28 A C -1.327 176.245 177.584 -0.021 0.000 1.082 28 A CA -1.065 50.964 52.037 -0.014 0.000 0.685 28 A CB 1.393 20.380 19.000 -0.021 0.000 1.284 28 A HN 0.523 nan 8.150 nan 0.000 0.408 29 Q N 0.643 120.431 119.800 -0.019 0.000 2.389 29 Q HA 0.749 5.089 4.340 -0.000 0.000 0.277 29 Q C -1.615 174.366 176.000 -0.032 0.000 1.082 29 Q CA -0.705 55.084 55.803 -0.023 0.000 0.810 29 Q CB 1.742 30.475 28.738 -0.008 0.000 1.374 29 Q HN 0.599 nan 8.270 nan 0.000 0.422 30 I N 2.707 123.248 120.570 -0.048 0.000 2.337 30 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 30 I C -0.253 175.838 176.117 -0.044 0.000 1.046 30 I CA -0.261 60.999 61.300 -0.067 0.000 1.324 30 I CB 0.924 38.866 38.000 -0.096 0.000 1.409 30 I HN 0.751 nan 8.210 nan 0.000 0.494 31 D N 4.926 125.306 120.400 -0.033 0.000 2.355 31 D HA 0.261 4.901 4.640 -0.000 0.000 0.206 31 D C -0.128 176.117 176.300 -0.092 0.000 1.010 31 D CA 0.713 54.723 54.000 0.017 0.000 0.875 31 D CB 0.773 41.651 40.800 0.130 0.000 0.966 31 D HN 0.366 nan 8.370 nan 0.000 0.512 32 I N -0.118 120.319 120.570 -0.221 0.000 2.775 32 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 32 I C -1.889 174.056 176.117 -0.286 0.000 1.287 32 I CA -0.772 60.286 61.300 -0.403 0.000 1.029 32 I CB 2.240 39.728 38.000 -0.854 0.000 1.282 32 I HN -0.389 nan 8.210 nan 0.000 0.426 33 V N 7.933 127.702 119.914 -0.241 0.000 2.407 33 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 33 V C -0.220 175.783 176.094 -0.153 0.000 1.018 33 V CA -0.412 61.785 62.300 -0.172 0.000 0.842 33 V CB 1.465 33.218 31.823 -0.116 0.000 0.996 33 V HN 0.475 nan 8.190 nan 0.000 0.426 34 I N 3.654 124.137 120.570 -0.146 0.000 2.377 34 I HA 0.522 4.692 4.170 -0.000 0.000 0.293 34 I C 0.121 176.247 176.117 0.014 0.000 0.987 34 I CA -0.122 61.123 61.300 -0.091 0.000 1.185 34 I CB 1.995 39.905 38.000 -0.149 0.000 1.341 34 I HN 0.591 nan 8.210 nan 0.000 0.455 35 S N 3.408 119.157 115.700 0.081 0.000 2.513 35 S HA 0.303 4.773 4.470 -0.000 0.000 0.299 35 S C 0.448 175.190 174.600 0.236 0.000 1.087 35 S CA -0.811 57.486 58.200 0.162 0.000 1.012 35 S CB 1.071 64.331 63.200 0.101 0.000 1.044 35 S HN 0.768 nan 8.310 nan 0.000 0.485 36 N N 3.091 121.981 118.700 0.318 0.000 2.336 36 N HA 0.139 4.879 4.740 -0.000 0.000 0.189 36 N C -0.031 175.606 175.510 0.213 0.000 1.113 36 N CA -0.076 53.182 53.050 0.347 0.000 0.858 36 N CB 0.192 38.869 38.487 0.316 0.000 0.970 36 N HN 0.369 nan 8.380 nan 0.000 0.471 37 K N 0.656 121.141 120.400 0.142 0.000 2.426 37 K HA 0.571 4.891 4.320 -0.000 0.000 0.254 37 K C -1.039 175.599 176.600 0.063 0.000 0.936 37 K CA -0.895 55.443 56.287 0.085 0.000 0.801 37 K CB 1.792 34.330 32.500 0.063 0.000 1.139 37 K HN 0.145 nan 8.250 nan 0.000 0.424 38 A N 2.494 125.339 122.820 0.042 0.000 2.425 38 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 38 A C 0.850 178.448 177.584 0.023 0.000 1.077 38 A CA 0.696 52.752 52.037 0.032 0.000 0.781 38 A CB -0.077 18.934 19.000 0.020 0.000 1.020 38 A HN 1.403 nan 8.150 nan 0.000 0.494 39 A N -0.361 122.472 122.820 0.021 0.000 2.829 39 A HA -0.086 4.234 4.320 -0.000 0.000 0.267 39 A C 0.772 178.365 177.584 0.015 0.000 1.370 39 A CA 1.157 53.203 52.037 0.015 0.000 0.900 39 A CB -2.892 16.113 19.000 0.010 0.000 1.044 39 A HN 2.384 nan 8.150 nan 0.000 0.691 40 V N -3.763 116.163 119.914 0.020 0.000 2.834 40 V HA 0.730 4.850 4.120 -0.000 0.000 0.301 40 V C 1.632 177.735 176.094 0.015 0.000 1.066 40 V CA 0.203 62.514 62.300 0.019 0.000 1.052 40 V CB 0.828 32.667 31.823 0.027 0.000 1.021 40 V HN 1.635 nan 8.190 nan 0.000 0.480 41 A N 3.096 125.923 122.820 0.012 0.000 1.986 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 41 A C 2.162 179.748 177.584 0.003 0.000 1.171 41 A CA 2.124 54.165 52.037 0.007 0.000 0.640 41 A CB -1.353 17.651 19.000 0.007 0.000 0.811 41 A HN 1.523 nan 8.150 nan 0.000 0.451 42 G N -0.236 108.569 108.800 0.008 0.000 2.450 42 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 42 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 42 G C 1.500 176.394 174.900 -0.009 0.000 1.130 42 G CA 1.034 46.134 45.100 -0.001 0.000 0.760 42 G HN 0.473 nan 8.290 nan 0.000 0.557 43 L N 0.420 121.642 121.223 -0.001 0.000 2.046 43 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 43 L C 2.551 179.416 176.870 -0.009 0.000 1.077 43 L CA 1.198 56.035 54.840 -0.005 0.000 0.747 43 L CB -0.335 41.727 42.059 0.005 0.000 0.896 43 L HN 0.105 nan 8.230 nan 0.000 0.432 44 D N 0.346 120.743 120.400 -0.006 0.000 2.097 44 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 44 D C 2.146 178.438 176.300 -0.014 0.000 0.989 44 D CA 1.229 55.224 54.000 -0.007 0.000 0.827 44 D CB -0.122 40.675 40.800 -0.004 0.000 0.966 44 D HN 0.304 nan 8.370 nan 0.000 0.456 45 K N 0.927 121.316 120.400 -0.018 0.000 2.032 45 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 45 K C 2.223 178.803 176.600 -0.034 0.000 1.048 45 K CA 1.324 57.594 56.287 -0.028 0.000 0.927 45 K CB -0.149 32.330 32.500 -0.035 0.000 0.712 45 K HN 0.035 nan 8.250 nan 0.000 0.441 46 A N 1.661 124.459 122.820 -0.036 0.000 1.877 46 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 46 A C 1.952 179.517 177.584 -0.031 0.000 1.186 46 A CA 1.617 53.628 52.037 -0.043 0.000 0.620 46 A CB -0.428 18.542 19.000 -0.051 0.000 0.822 46 A HN 0.308 nan 8.150 nan 0.000 0.443 47 E N -0.678 119.509 120.200 -0.022 0.000 2.110 47 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 47 E C 2.318 178.911 176.600 -0.011 0.000 0.988 47 E CA 1.018 57.411 56.400 -0.013 0.000 0.804 47 E CB -0.130 29.566 29.700 -0.007 0.000 0.745 47 E HN 0.512 nan 8.360 nan 0.000 0.458 48 R N 0.186 120.677 120.500 -0.014 0.000 2.092 48 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 48 R C 2.089 178.380 176.300 -0.015 0.000 1.119 48 R CA 1.074 57.167 56.100 -0.013 0.000 0.970 48 R CB -0.145 30.147 30.300 -0.015 0.000 0.864 48 R HN 0.071 nan 8.270 nan 0.000 0.440 49 A N 0.004 122.811 122.820 -0.022 0.000 2.239 49 A HA 0.126 4.446 4.320 -0.000 0.000 0.209 49 A C 1.330 178.903 177.584 -0.018 0.000 1.171 49 A CA 0.879 52.901 52.037 -0.024 0.000 0.768 49 A CB -0.366 18.612 19.000 -0.036 0.000 0.790 49 A HN 0.497 nan 8.150 nan 0.000 0.478 50 G N -0.966 107.827 108.800 -0.012 0.000 2.143 50 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 50 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 50 G C 0.070 174.969 174.900 -0.002 0.000 0.991 50 G CA 0.400 45.497 45.100 -0.004 0.000 0.689 50 G HN 0.535 nan 8.290 nan 0.000 0.522 51 I N 1.257 121.818 120.570 -0.015 0.000 2.396 51 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 51 I C -1.765 174.339 176.117 -0.022 0.000 0.999 51 I CA -2.464 58.824 61.300 -0.021 0.000 1.310 51 I CB 1.283 39.254 38.000 -0.049 0.000 1.404 51 I HN -0.146 nan 8.210 nan 0.000 0.496 52 P HA 0.091 nan 4.420 nan 0.000 0.269 52 P C -0.729 176.519 177.300 -0.087 0.000 1.209 52 P CA -0.093 63.003 63.100 -0.008 0.000 0.776 52 P CB 0.523 32.268 31.700 0.076 0.000 0.876 53 T N 0.611 115.132 114.554 -0.055 0.000 2.893 53 T HA 0.741 5.091 4.350 -0.000 0.000 0.291 53 T C -0.536 174.137 174.700 -0.046 0.000 1.028 53 T CA -1.011 61.048 62.100 -0.069 0.000 0.995 53 T CB 1.576 70.425 68.868 -0.033 0.000 1.051 53 T HN 0.083 nan 8.240 nan 0.000 0.470 54 R N 1.245 121.712 120.500 -0.055 0.000 2.621 54 R HA 0.674 5.014 4.340 -0.000 0.000 0.284 54 R C -1.476 174.835 176.300 0.019 0.000 0.998 54 R CA -0.919 55.175 56.100 -0.011 0.000 0.895 54 R CB 2.170 32.453 30.300 -0.028 0.000 1.195 54 R HN 0.633 nan 8.270 nan 0.000 0.450 55 V N 4.858 124.804 119.914 0.054 0.000 2.384 55 V HA 0.502 4.622 4.120 -0.000 0.000 0.287 55 V C 0.176 176.347 176.094 0.129 0.000 1.020 55 V CA -0.541 61.811 62.300 0.087 0.000 0.850 55 V CB 1.663 33.529 31.823 0.072 0.000 0.987 55 V HN 0.545 nan 8.190 nan 0.000 0.436 56 I N 4.818 125.504 120.570 0.193 0.000 2.502 56 I HA 0.289 4.459 4.170 -0.000 0.000 0.276 56 I C 0.095 176.456 176.117 0.406 0.000 1.057 56 I CA -0.505 60.968 61.300 0.289 0.000 1.163 56 I CB 1.171 39.306 38.000 0.224 0.000 1.288 56 I HN 0.516 nan 8.210 nan 0.000 0.479 57 N N 5.871 124.747 118.700 0.293 0.000 2.416 57 N HA -0.074 4.666 4.740 -0.000 0.000 0.271 57 N C 1.558 177.190 175.510 0.203 0.000 1.245 57 N CA 0.267 53.412 53.050 0.159 0.000 0.940 57 N CB 0.504 39.013 38.487 0.037 0.000 1.175 57 N HN 0.497 nan 8.380 nan 0.000 0.483 58 H N 3.401 122.475 119.070 0.007 0.000 2.457 58 H HA -0.079 4.477 4.556 -0.000 0.000 0.297 58 H C 0.429 175.747 175.328 -0.015 0.000 1.092 58 H CA 1.127 56.997 56.048 -0.296 0.000 1.309 58 H CB 0.171 29.308 29.762 -1.043 0.000 1.382 58 H HN 0.492 nan 8.280 nan 0.000 0.535 59 K N 0.780 120.847 120.400 -0.555 0.000 2.515 59 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 59 K C 1.757 178.278 176.600 -0.131 0.000 1.038 59 K CA 0.408 56.507 56.287 -0.313 0.000 0.967 59 K CB 0.171 32.447 32.500 -0.374 0.000 0.780 59 K HN 0.338 nan 8.250 nan 0.000 0.483 60 L N 0.250 121.411 121.223 -0.103 0.000 2.611 60 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 60 L C -0.179 176.388 176.870 -0.504 0.000 1.137 60 L CA -0.067 54.606 54.840 -0.278 0.000 0.901 60 L CB -0.073 41.784 42.059 -0.336 0.000 1.098 60 L HN 0.054 nan 8.230 nan 0.000 0.456 61 Y N -0.847 119.476 120.300 0.039 0.000 2.509 61 Y HA 0.200 4.750 4.550 -0.000 0.000 0.341 61 Y C 1.158 177.091 175.900 0.055 0.000 1.038 61 Y CA -0.906 57.242 58.100 0.080 0.000 1.089 61 Y CB 1.615 40.178 38.460 0.172 0.000 1.241 61 Y HN -0.216 nan 8.280 nan 0.000 0.468 62 K N 1.150 121.663 120.400 0.189 0.000 2.097 62 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 62 K C -0.446 176.231 176.600 0.128 0.000 1.050 62 K CA 1.681 58.039 56.287 0.119 0.000 0.938 62 K CB 0.105 32.662 32.500 0.094 0.000 0.718 62 K HN 0.929 nan 8.250 nan 0.000 0.442 63 N N -2.447 116.356 118.700 0.173 0.000 3.243 63 N HA 0.101 4.841 4.740 -0.000 0.000 0.280 63 N C -0.076 175.537 175.510 0.172 0.000 1.545 63 N CA -0.944 52.189 53.050 0.138 0.000 0.854 63 N CB 0.515 39.066 38.487 0.106 0.000 1.612 63 N HN -0.164 nan 8.380 nan 0.000 0.577 64 R N -0.512 120.069 120.500 0.134 0.000 2.115 64 R HA 0.003 4.343 4.340 -0.000 0.000 0.230 64 R C 0.927 177.319 176.300 0.152 0.000 1.111 64 R CA 1.389 57.585 56.100 0.161 0.000 0.976 64 R CB -0.409 29.958 30.300 0.111 0.000 0.870 64 R HN 0.470 nan 8.270 nan 0.000 0.445 65 V N 1.277 121.265 119.914 0.123 0.000 2.295 65 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 65 V C 1.995 178.142 176.094 0.087 0.000 1.049 65 V CA 2.064 64.427 62.300 0.105 0.000 1.024 65 V CB -0.498 31.385 31.823 0.100 0.000 0.648 65 V HN 0.420 nan 8.190 nan 0.000 0.447 66 E N -0.375 119.900 120.200 0.125 0.000 2.077 66 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 66 E C 2.069 178.621 176.600 -0.081 0.000 0.989 66 E CA 1.641 58.127 56.400 0.142 0.000 0.800 66 E CB -0.276 29.618 29.700 0.324 0.000 0.746 66 E HN 0.623 nan 8.360 nan 0.000 0.452 67 F N 2.528 122.300 119.950 -0.297 0.000 2.146 67 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 67 F C 1.589 177.151 175.800 -0.395 0.000 1.096 67 F CA 1.492 59.115 58.000 -0.629 0.000 1.275 67 F CB -0.109 38.716 39.000 -0.291 0.000 1.008 67 F HN -0.155 nan 8.300 nan 0.000 0.480 68 D N -0.191 119.957 120.400 -0.421 0.000 2.144 68 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 68 D C 2.467 178.618 176.300 -0.248 0.000 0.984 68 D CA 1.498 55.180 54.000 -0.530 0.000 0.834 68 D CB -0.406 40.238 40.800 -0.259 0.000 0.955 68 D HN 0.272 nan 8.370 nan 0.000 0.465 69 S N 0.478 116.116 115.700 -0.104 0.000 2.368 69 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 69 S C 2.131 176.702 174.600 -0.048 0.000 1.029 69 S CA 1.038 59.244 58.200 0.010 0.000 0.988 69 S CB -0.234 62.992 63.200 0.043 0.000 0.838 69 S HN 0.371 nan 8.310 nan 0.000 0.462 70 A N 1.994 124.699 122.820 -0.192 0.000 1.908 70 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 70 A C 2.022 179.506 177.584 -0.167 0.000 1.181 70 A CA 1.200 53.142 52.037 -0.158 0.000 0.627 70 A CB -0.652 18.160 19.000 -0.313 0.000 0.818 70 A HN 0.400 nan 8.150 nan 0.000 0.445 71 I N 0.117 120.478 120.570 -0.348 0.000 2.142 71 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 71 I C 2.186 178.293 176.117 -0.018 0.000 1.078 71 I CA 2.156 63.280 61.300 -0.293 0.000 1.343 71 I CB -1.502 36.161 38.000 -0.561 0.000 1.046 71 I HN 0.344 nan 8.210 nan 0.000 0.405 72 D N 0.912 121.405 120.400 0.156 0.000 2.182 72 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 72 D C 2.384 178.804 176.300 0.200 0.000 0.986 72 D CA 0.894 55.089 54.000 0.324 0.000 0.847 72 D CB -0.044 40.994 40.800 0.396 0.000 0.942 72 D HN 0.243 nan 8.370 nan 0.000 0.467 73 L N -0.623 120.673 121.223 0.123 0.000 2.083 73 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 73 L C 2.336 179.288 176.870 0.137 0.000 1.083 73 L CA 0.564 55.471 54.840 0.111 0.000 0.752 73 L CB -0.132 41.979 42.059 0.087 0.000 0.899 73 L HN 0.053 nan 8.230 nan 0.000 0.433 74 V N -0.266 119.724 119.914 0.127 0.000 2.591 74 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 74 V C 2.277 178.510 176.094 0.232 0.000 1.053 74 V CA 1.100 63.510 62.300 0.182 0.000 1.068 74 V CB -0.147 31.722 31.823 0.077 0.000 0.689 74 V HN 0.336 nan 8.190 nan 0.000 0.462 75 L N -0.433 120.889 121.223 0.166 0.000 2.056 75 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 75 L C 2.704 179.746 176.870 0.286 0.000 1.078 75 L CA 1.308 56.264 54.840 0.194 0.000 0.749 75 L CB -0.618 41.554 42.059 0.189 0.000 0.901 75 L HN 0.320 nan 8.230 nan 0.000 0.433 76 E N 0.121 120.473 120.200 0.253 0.000 2.107 76 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 76 E C 1.931 178.615 176.600 0.140 0.000 0.982 76 E CA 0.860 57.366 56.400 0.177 0.000 0.809 76 E CB -0.077 29.693 29.700 0.116 0.000 0.756 76 E HN 0.514 nan 8.360 nan 0.000 0.459 77 E N -0.204 120.094 120.200 0.163 0.000 2.118 77 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 77 E C 0.782 177.371 176.600 -0.018 0.000 0.992 77 E CA 0.784 57.233 56.400 0.081 0.000 0.804 77 E CB -0.014 29.776 29.700 0.150 0.000 0.741 77 E HN 0.132 nan 8.360 nan 0.000 0.458 78 F N 0.411 120.383 119.950 0.037 0.000 2.639 78 F HA 0.237 4.764 4.527 -0.000 0.000 0.300 78 F C 0.608 176.430 175.800 0.037 0.000 1.109 78 F CA 0.099 58.115 58.000 0.027 0.000 1.335 78 F CB 0.525 39.534 39.000 0.014 0.000 1.014 78 F HN -0.194 nan 8.300 nan 0.000 0.537 79 S N 0.935 116.732 115.700 0.163 0.000 3.581 79 S HA -0.180 4.290 4.470 -0.000 0.000 0.354 79 S C 0.386 175.083 174.600 0.162 0.000 1.059 79 S CA -0.128 58.145 58.200 0.122 0.000 1.060 79 S CB -1.823 61.415 63.200 0.064 0.000 0.908 79 S HN 0.133 nan 8.310 nan 0.000 0.475 80 I N 2.069 122.776 120.570 0.228 0.000 2.683 80 I HA 0.032 4.202 4.170 -0.000 0.000 0.286 80 I C 1.583 177.877 176.117 0.296 0.000 1.175 80 I CA 0.356 61.790 61.300 0.222 0.000 1.429 80 I CB 0.340 38.434 38.000 0.158 0.000 1.371 80 I HN 0.233 nan 8.210 nan 0.000 0.569 81 D N 5.597 126.121 120.400 0.206 0.000 2.369 81 D HA 0.231 4.871 4.640 -0.000 0.000 0.231 81 D C 0.557 177.028 176.300 0.285 0.000 0.967 81 D CA 1.130 55.254 54.000 0.206 0.000 0.905 81 D CB 0.831 41.696 40.800 0.107 0.000 1.044 81 D HN 0.341 nan 8.370 nan 0.000 0.487 82 I N 1.182 121.851 120.570 0.165 0.000 2.545 82 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 82 I C -0.810 175.282 176.117 -0.043 0.000 1.040 82 I CA -0.786 60.584 61.300 0.116 0.000 1.068 82 I CB 3.178 41.226 38.000 0.079 0.000 1.251 82 I HN -0.354 nan 8.210 nan 0.000 0.424 83 V N 4.841 124.681 119.914 -0.123 0.000 2.398 83 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 83 V C -0.538 175.479 176.094 -0.127 0.000 1.026 83 V CA -0.474 61.663 62.300 -0.272 0.000 0.868 83 V CB 1.551 33.033 31.823 -0.569 0.000 0.982 83 V HN 0.770 nan 8.190 nan 0.000 0.443 84 C N 6.303 125.525 119.300 -0.130 0.000 2.281 84 C HA 0.540 5.000 4.460 -0.000 0.000 0.323 84 C C 0.165 175.154 174.990 -0.003 0.000 1.270 84 C CA -0.860 58.151 59.018 -0.010 0.000 1.559 84 C CB 0.250 27.891 27.740 -0.165 0.000 2.239 84 C HN 0.729 nan 8.230 nan 0.000 0.488 85 L N 3.960 125.248 121.223 0.108 0.000 2.268 85 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 85 L C 0.576 177.603 176.870 0.262 0.000 1.064 85 L CA 0.121 55.012 54.840 0.084 0.000 0.824 85 L CB 0.425 42.530 42.059 0.077 0.000 1.202 85 L HN 0.795 nan 8.230 nan 0.000 0.433 86 A N 2.803 125.755 122.820 0.220 0.000 2.644 86 A HA 0.604 4.924 4.320 -0.000 0.000 0.343 86 A C 0.912 178.617 177.584 0.203 0.000 1.324 86 A CA 0.118 52.321 52.037 0.276 0.000 0.846 86 A CB 0.490 19.573 19.000 0.138 0.000 1.128 86 A HN 0.968 nan 8.150 nan 0.000 0.484 87 G N 0.508 109.428 108.800 0.199 0.000 2.136 87 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 87 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 87 G C -0.070 174.932 174.900 0.170 0.000 0.989 87 G CA 0.260 45.447 45.100 0.146 0.000 0.682 87 G HN 1.208 nan 8.290 nan 0.000 0.522 88 F N 1.872 121.846 119.950 0.041 0.000 2.438 88 F HA 0.606 5.133 4.527 -0.000 0.000 0.360 88 F C 1.232 177.041 175.800 0.015 0.000 1.118 88 F CA -1.204 56.811 58.000 0.024 0.000 1.164 88 F CB 0.517 39.529 39.000 0.019 0.000 1.131 88 F HN 0.034 nan 8.300 nan 0.000 0.527 89 M N 5.780 125.150 119.600 -0.382 0.000 2.571 89 M HA 0.210 4.690 4.480 -0.000 0.000 0.235 89 M C -0.076 175.964 176.300 -0.433 0.000 1.216 89 M CA 0.240 55.356 55.300 -0.307 0.000 0.979 89 M CB -1.027 31.448 32.600 -0.209 0.000 1.616 89 M HN 0.318 nan 8.290 nan 0.000 0.469 90 R N 0.589 120.674 120.500 -0.693 0.000 2.720 90 R HA 0.647 4.987 4.340 -0.000 0.000 0.272 90 R C -0.245 175.983 176.300 -0.119 0.000 0.991 90 R CA -0.724 55.090 56.100 -0.475 0.000 1.010 90 R CB 1.441 31.395 30.300 -0.575 0.000 1.141 90 R HN 0.202 nan 8.270 nan 0.000 0.494 91 I N 2.805 123.341 120.570 -0.056 0.000 2.331 91 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 91 I C 0.393 176.567 176.117 0.095 0.000 0.998 91 I CA -0.481 60.844 61.300 0.042 0.000 1.267 91 I CB 0.823 38.834 38.000 0.020 0.000 1.386 91 I HN 0.171 nan 8.210 nan 0.000 0.476 92 L N 5.303 126.610 121.223 0.140 0.000 2.418 92 L HA 0.260 4.600 4.340 -0.000 0.000 0.265 92 L C 0.791 177.746 176.870 0.141 0.000 1.143 92 L CA -0.276 54.637 54.840 0.121 0.000 0.809 92 L CB 1.200 43.345 42.059 0.144 0.000 1.124 92 L HN 0.709 nan 8.230 nan 0.000 0.456 93 S N 0.733 116.519 115.700 0.142 0.000 2.593 93 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 93 S C 1.188 175.907 174.600 0.199 0.000 1.334 93 S CA -0.293 58.001 58.200 0.157 0.000 1.015 93 S CB 1.377 64.667 63.200 0.151 0.000 0.912 93 S HN 0.794 nan 8.310 nan 0.000 0.541 94 G N 1.688 110.576 108.800 0.146 0.000 2.446 94 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 94 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 94 G C -1.028 173.956 174.900 0.142 0.000 1.168 94 G CA 0.800 45.979 45.100 0.132 0.000 0.771 94 G HN 0.673 nan 8.290 nan 0.000 0.551 95 P HA -0.084 nan 4.420 nan 0.000 0.218 95 P C 1.478 178.864 177.300 0.143 0.000 1.148 95 P CA 0.564 63.731 63.100 0.110 0.000 0.822 95 P CB -0.085 31.676 31.700 0.101 0.000 0.784 96 F N 0.038 120.050 119.950 0.103 0.000 2.163 96 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 96 F C 1.977 177.918 175.800 0.236 0.000 1.094 96 F CA 1.202 59.307 58.000 0.175 0.000 1.290 96 F CB -0.746 38.337 39.000 0.139 0.000 1.017 96 F HN -0.325 nan 8.300 nan 0.000 0.483 97 V N 0.588 120.725 119.914 0.372 0.000 2.343 97 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 97 V C 2.269 178.440 176.094 0.129 0.000 1.051 97 V CA 2.243 64.708 62.300 0.275 0.000 1.036 97 V CB -0.853 31.112 31.823 0.237 0.000 0.654 97 V HN 0.405 nan 8.190 nan 0.000 0.451 98 Q N -0.085 119.759 119.800 0.073 0.000 2.050 98 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 98 Q C 2.367 178.314 176.000 -0.088 0.000 0.980 98 Q CA 1.916 57.719 55.803 0.000 0.000 0.840 98 Q CB -0.286 28.450 28.738 -0.003 0.000 0.898 98 Q HN 0.598 nan 8.270 nan 0.000 0.424 99 K N 0.090 120.392 120.400 -0.163 0.000 2.063 99 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 99 K C 0.810 177.070 176.600 -0.566 0.000 1.048 99 K CA 1.353 57.406 56.287 -0.391 0.000 0.928 99 K CB -0.030 32.165 32.500 -0.509 0.000 0.713 99 K HN 0.235 nan 8.250 nan 0.000 0.442 100 W N 1.851 122.982 121.300 -0.280 0.000 3.325 100 W HA 0.203 4.863 4.660 -0.000 0.000 0.370 100 W C 0.079 176.540 176.519 -0.097 0.000 1.169 100 W CA -0.817 56.401 57.345 -0.211 0.000 1.874 100 W CB -0.126 29.163 29.460 -0.285 0.000 1.076 100 W HN 0.023 nan 8.180 nan 0.000 0.684 101 N N 1.244 119.957 118.700 0.023 0.000 2.359 101 N HA -0.013 4.727 4.740 -0.000 0.000 0.261 101 N C 1.320 176.796 175.510 -0.056 0.000 1.267 101 N CA 2.042 55.091 53.050 -0.002 0.000 0.864 101 N CB 0.721 39.176 38.487 -0.053 0.000 1.063 101 N HN 0.426 nan 8.380 nan 0.000 0.474 102 G N 3.406 112.131 108.800 -0.125 0.000 2.184 102 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 102 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 102 G C 0.607 175.538 174.900 0.052 0.000 0.975 102 G CA 0.622 45.502 45.100 -0.367 0.000 0.642 102 G HN 0.696 nan 8.290 nan 0.000 0.536 103 K N -1.059 119.482 120.400 0.235 0.000 2.501 103 K HA 0.454 4.774 4.320 -0.000 0.000 0.204 103 K C 0.238 177.045 176.600 0.345 0.000 1.067 103 K CA -0.091 56.392 56.287 0.327 0.000 1.060 103 K CB 0.878 33.577 32.500 0.331 0.000 0.873 103 K HN 0.406 nan 8.250 nan 0.000 0.540 104 M N 2.229 122.041 119.600 0.354 0.000 2.142 104 M HA 0.373 4.853 4.480 -0.000 0.000 0.299 104 M C -1.780 174.619 176.300 0.166 0.000 0.960 104 M CA -0.661 54.762 55.300 0.205 0.000 0.920 104 M CB 1.041 33.751 32.600 0.183 0.000 1.541 104 M HN -0.091 nan 8.290 nan 0.000 0.429 105 L N 3.315 124.564 121.223 0.044 0.000 2.334 105 L HA 0.679 5.019 4.340 -0.000 0.000 0.272 105 L C -0.647 176.153 176.870 -0.117 0.000 1.020 105 L CA -0.956 53.824 54.840 -0.100 0.000 0.812 105 L CB 1.888 43.911 42.059 -0.059 0.000 1.264 105 L HN 0.729 nan 8.230 nan 0.000 0.439 106 N N 1.291 119.741 118.700 -0.417 0.000 2.235 106 N HA 0.567 5.307 4.740 -0.000 0.000 0.293 106 N C -1.619 173.500 175.510 -0.652 0.000 1.083 106 N CA -0.531 52.255 53.050 -0.440 0.000 0.801 106 N CB 2.401 40.606 38.487 -0.469 0.000 1.559 106 N HN 0.633 nan 8.380 nan 0.000 0.472 107 I N 1.821 122.107 120.570 -0.474 0.000 2.441 107 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 107 I C -1.169 174.918 176.117 -0.050 0.000 0.994 107 I CA -0.600 60.450 61.300 -0.418 0.000 1.144 107 I CB 0.981 38.676 38.000 -0.510 0.000 1.314 107 I HN 0.608 nan 8.210 nan 0.000 0.445 108 H N 7.981 127.012 119.070 -0.065 0.000 2.667 108 H HA 0.412 4.968 4.556 -0.000 0.000 0.353 108 H C -2.478 172.845 175.328 -0.008 0.000 1.072 108 H CA -1.970 54.083 56.048 0.008 0.000 1.214 108 H CB 2.899 32.711 29.762 0.084 0.000 1.600 108 H HN 0.356 nan 8.280 nan 0.000 0.527 109 P HA 0.018 nan 4.420 nan 0.000 0.246 109 P C -0.755 176.415 177.300 -0.216 0.000 1.686 109 P CA 0.188 63.105 63.100 -0.305 0.000 0.867 109 P CB -0.320 31.098 31.700 -0.470 0.000 1.733 110 S N -0.696 115.022 115.700 0.031 0.000 2.615 110 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 110 S C -0.903 173.809 174.600 0.186 0.000 1.161 110 S CA -0.956 57.360 58.200 0.192 0.000 0.817 110 S CB 0.808 64.226 63.200 0.364 0.000 1.131 110 S HN -0.023 nan 8.310 nan 0.000 0.467 111 L N 2.234 123.545 121.223 0.147 0.000 2.328 111 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 111 L C -0.233 176.650 176.870 0.021 0.000 1.111 111 L CA -0.565 54.319 54.840 0.073 0.000 0.909 111 L CB 0.020 42.109 42.059 0.049 0.000 1.277 111 L HN 0.566 nan 8.230 nan 0.000 0.433 112 L N 5.198 126.434 121.223 0.022 0.000 2.516 112 L HA 0.017 4.357 4.340 -0.000 0.000 0.288 112 L C -0.789 176.034 176.870 -0.077 0.000 1.246 112 L CA -0.861 53.943 54.840 -0.061 0.000 0.844 112 L CB 0.319 42.307 42.059 -0.118 0.000 1.106 112 L HN 0.422 nan 8.230 nan 0.000 0.509 113 P HA 0.010 nan 4.420 nan 0.000 0.249 113 P C 0.154 177.349 177.300 -0.174 0.000 1.241 113 P CA 0.109 63.126 63.100 -0.138 0.000 0.781 113 P CB 0.326 31.955 31.700 -0.119 0.000 1.088 114 S N 0.582 116.148 115.700 -0.223 0.000 2.576 114 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 114 S C 0.036 174.459 174.600 -0.295 0.000 1.339 114 S CA -0.150 57.768 58.200 -0.469 0.000 1.039 114 S CB -0.539 62.220 63.200 -0.735 0.000 0.902 114 S HN 0.131 nan 8.310 nan 0.000 0.516 115 F N 0.025 119.988 119.950 0.023 0.000 2.866 115 F HA -0.211 4.316 4.527 -0.000 0.000 0.254 115 F C 0.708 176.567 175.800 0.098 0.000 1.009 115 F CA 0.064 58.095 58.000 0.051 0.000 0.907 115 F CB -1.984 37.047 39.000 0.053 0.000 0.859 115 F HN 0.459 nan 8.300 nan 0.000 0.842 116 K N 0.508 120.968 120.400 0.099 0.000 2.187 116 K HA 0.512 4.832 4.320 -0.000 0.000 0.247 116 K C 1.215 177.875 176.600 0.101 0.000 1.019 116 K CA 0.134 56.402 56.287 -0.031 0.000 0.893 116 K CB 0.236 32.678 32.500 -0.097 0.000 1.025 116 K HN 0.611 nan 8.250 nan 0.000 0.500 117 G N 0.261 109.113 108.800 0.086 0.000 2.693 117 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 117 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 117 G C -0.379 174.633 174.900 0.187 0.000 1.354 117 G CA -0.287 44.885 45.100 0.121 0.000 0.873 117 G HN 0.738 nan 8.290 nan 0.000 0.562 118 S N -0.831 114.920 115.700 0.086 0.000 2.652 118 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 118 S C 0.634 175.235 174.600 0.001 0.000 1.243 118 S CA 0.452 58.674 58.200 0.036 0.000 0.999 118 S CB 1.095 64.298 63.200 0.006 0.000 0.973 118 S HN 1.999 nan 8.310 nan 0.000 0.544 119 N N -0.773 117.899 118.700 -0.047 0.000 2.758 119 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 119 N C 0.772 176.213 175.510 -0.116 0.000 1.076 119 N CA 0.538 53.549 53.050 -0.065 0.000 0.696 119 N CB -1.608 36.859 38.487 -0.032 0.000 0.979 119 N HN 0.803 nan 8.380 nan 0.000 0.550 120 A N 0.115 122.816 122.820 -0.198 0.000 1.917 120 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 120 A C 1.821 179.192 177.584 -0.354 0.000 1.182 120 A CA 1.683 53.586 52.037 -0.223 0.000 0.633 120 A CB -0.484 18.341 19.000 -0.291 0.000 0.819 120 A HN 0.610 nan 8.150 nan 0.000 0.448 121 H N -0.317 118.651 119.070 -0.171 0.000 2.387 121 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 121 H C 2.007 177.205 175.328 -0.216 0.000 1.099 121 H CA 1.738 57.675 56.048 -0.186 0.000 1.315 121 H CB -0.349 29.341 29.762 -0.120 0.000 1.380 121 H HN 0.705 nan 8.280 nan 0.000 0.513 122 E N 0.631 120.790 120.200 -0.069 0.000 2.106 122 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 122 E C 2.315 178.811 176.600 -0.174 0.000 0.984 122 E CA 0.585 56.931 56.400 -0.090 0.000 0.806 122 E CB 0.057 29.725 29.700 -0.053 0.000 0.750 122 E HN 0.545 nan 8.360 nan 0.000 0.458 123 Q N 0.256 119.892 119.800 -0.272 0.000 2.046 123 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 123 Q C 2.326 177.894 176.000 -0.720 0.000 0.975 123 Q CA 1.307 56.887 55.803 -0.372 0.000 0.836 123 Q CB -0.195 28.374 28.738 -0.282 0.000 0.896 123 Q HN 0.241 nan 8.270 nan 0.000 0.428 124 A N 0.940 123.083 122.820 -1.128 0.000 1.908 124 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 124 A C 2.068 179.465 177.584 -0.311 0.000 1.181 124 A CA 1.224 52.692 52.037 -0.948 0.000 0.627 124 A CB -0.683 17.960 19.000 -0.595 0.000 0.818 124 A HN 0.290 nan 8.150 nan 0.000 0.445 125 L N -1.402 119.693 121.223 -0.213 0.000 2.109 125 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 125 L C 2.618 179.445 176.870 -0.072 0.000 1.086 125 L CA 1.502 56.282 54.840 -0.101 0.000 0.760 125 L CB -0.310 41.704 42.059 -0.075 0.000 0.910 125 L HN 0.385 nan 8.230 nan 0.000 0.437 126 E N -0.443 119.706 120.200 -0.086 0.000 2.152 126 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 126 E C 2.039 178.633 176.600 -0.009 0.000 0.983 126 E CA 1.341 57.716 56.400 -0.041 0.000 0.818 126 E CB 0.049 29.726 29.700 -0.038 0.000 0.758 126 E HN 0.220 nan 8.360 nan 0.000 0.467 127 T N -1.579 112.972 114.554 -0.004 0.000 2.812 127 T HA 0.079 4.429 4.350 -0.000 0.000 0.264 127 T C 1.245 175.985 174.700 0.068 0.000 1.042 127 T CA 1.372 63.519 62.100 0.077 0.000 1.140 127 T CB -0.164 68.839 68.868 0.226 0.000 0.870 127 T HN 0.400 nan 8.240 nan 0.000 0.445 128 G N 1.181 110.008 108.800 0.045 0.000 2.143 128 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.175 128 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.175 128 G C 0.266 175.204 174.900 0.062 0.000 1.004 128 G CA -0.069 45.055 45.100 0.042 0.000 0.671 128 G HN 0.856 nan 8.290 nan 0.000 0.512 129 V N -0.921 119.055 119.914 0.103 0.000 3.096 129 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 129 V C 1.427 177.564 176.094 0.073 0.000 1.088 129 V CA 1.319 63.688 62.300 0.116 0.000 1.129 129 V CB 1.225 33.171 31.823 0.206 0.000 1.014 129 V HN 1.068 nan 8.190 nan 0.000 0.486 130 T N -0.894 113.697 114.554 0.062 0.000 3.054 130 T HA 0.381 4.731 4.350 -0.000 0.000 0.255 130 T C 0.177 174.906 174.700 0.047 0.000 1.035 130 T CA 0.113 62.239 62.100 0.042 0.000 0.941 130 T CB 0.045 68.931 68.868 0.030 0.000 1.026 130 T HN 0.691 nan 8.240 nan 0.000 0.533 131 V N 0.939 120.894 119.914 0.068 0.000 2.623 131 V HA 0.712 4.832 4.120 -0.000 0.000 0.304 131 V C -0.170 175.991 176.094 0.112 0.000 1.054 131 V CA -0.556 61.787 62.300 0.071 0.000 0.882 131 V CB 1.723 33.578 31.823 0.053 0.000 1.002 131 V HN 0.447 nan 8.190 nan 0.000 0.424 132 T N 2.187 116.808 114.554 0.111 0.000 2.550 132 T HA 0.962 5.312 4.350 -0.000 0.000 0.256 132 T C -0.062 174.705 174.700 0.113 0.000 0.866 132 T CA 0.350 62.544 62.100 0.157 0.000 1.163 132 T CB 1.720 70.698 68.868 0.184 0.000 1.460 132 T HN 1.458 nan 8.240 nan 0.000 0.498 133 G N -0.409 108.464 108.800 0.122 0.000 2.398 133 G HA2 0.417 4.377 3.960 -0.000 0.000 0.251 133 G HA3 0.417 4.377 3.960 -0.000 0.000 0.251 133 G C -0.974 173.981 174.900 0.091 0.000 1.277 133 G CA 0.146 45.300 45.100 0.089 0.000 0.927 133 G HN 1.695 nan 8.290 nan 0.000 0.477 134 C N -1.477 117.864 119.300 0.069 0.000 3.173 134 C HA 0.995 5.455 4.460 -0.000 0.000 0.310 134 C C -0.184 174.839 174.990 0.055 0.000 1.306 134 C CA -0.013 59.040 59.018 0.058 0.000 1.426 134 C CB 1.184 28.944 27.740 0.033 0.000 1.800 134 C HN 2.014 nan 8.230 nan 0.000 0.470 135 T N -0.213 114.378 114.554 0.063 0.000 2.933 135 T HA 0.673 5.023 4.350 -0.000 0.000 0.305 135 T C -1.345 173.360 174.700 0.008 0.000 1.092 135 T CA -0.331 61.803 62.100 0.057 0.000 1.008 135 T CB 1.422 70.345 68.868 0.092 0.000 1.102 135 T HN 1.159 nan 8.240 nan 0.000 0.469 136 V N 5.327 125.196 119.914 -0.075 0.000 2.483 136 V HA 0.764 4.884 4.120 -0.000 0.000 0.295 136 V C -0.372 175.649 176.094 -0.121 0.000 1.035 136 V CA -0.502 61.637 62.300 -0.270 0.000 0.896 136 V CB 1.107 32.714 31.823 -0.360 0.000 0.986 136 V HN 1.220 nan 8.190 nan 0.000 0.447 137 H N 1.906 120.847 119.070 -0.215 0.000 3.037 137 H HA 0.660 5.216 4.556 -0.000 0.000 0.355 137 H C -1.444 173.803 175.328 -0.135 0.000 1.263 137 H CA -1.021 54.941 56.048 -0.143 0.000 1.129 137 H CB 0.777 30.518 29.762 -0.034 0.000 1.861 137 H HN 0.302 nan 8.280 nan 0.000 0.546 138 F N 1.021 121.050 119.950 0.132 0.000 2.459 138 F HA 0.320 4.847 4.527 -0.000 0.000 0.346 138 F C 0.338 176.266 175.800 0.214 0.000 1.128 138 F CA -0.326 57.730 58.000 0.095 0.000 1.268 138 F CB 0.953 40.008 39.000 0.091 0.000 1.161 138 F HN 0.353 nan 8.300 nan 0.000 0.583 139 V N 3.444 123.560 119.914 0.337 0.000 2.461 139 V HA 0.611 4.731 4.120 -0.000 0.000 0.275 139 V C 0.278 176.523 176.094 0.251 0.000 1.047 139 V CA -0.537 61.938 62.300 0.291 0.000 0.955 139 V CB 0.634 32.585 31.823 0.213 0.000 0.988 139 V HN 0.886 nan 8.190 nan 0.000 0.471 140 A N 3.457 126.401 122.820 0.207 0.000 2.386 140 A HA 0.621 4.941 4.320 -0.000 0.000 0.308 140 A C 0.856 178.507 177.584 0.111 0.000 1.128 140 A CA -0.556 51.562 52.037 0.136 0.000 0.789 140 A CB 1.045 20.107 19.000 0.103 0.000 1.325 140 A HN 0.797 nan 8.150 nan 0.000 0.437 141 E N 0.503 120.754 120.200 0.085 0.000 2.049 141 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 141 E C -0.229 176.409 176.600 0.062 0.000 1.007 141 E CA 1.565 58.011 56.400 0.077 0.000 0.809 141 E CB -0.111 29.624 29.700 0.058 0.000 0.749 141 E HN 0.800 nan 8.360 nan 0.000 0.450 142 D N 0.796 121.223 120.400 0.044 0.000 2.347 142 D HA 0.003 4.643 4.640 -0.000 0.000 0.235 142 D C 0.998 177.311 176.300 0.022 0.000 1.149 142 D CA -0.200 53.816 54.000 0.028 0.000 0.850 142 D CB 1.512 42.320 40.800 0.015 0.000 1.061 142 D HN -0.063 nan 8.370 nan 0.000 0.487 143 V N -0.342 119.585 119.914 0.021 0.000 3.460 143 V HA -0.134 3.986 4.120 -0.000 0.000 0.274 143 V C 0.025 176.089 176.094 -0.051 0.000 1.248 143 V CA 1.001 63.303 62.300 0.004 0.000 1.212 143 V CB -0.799 31.030 31.823 0.009 0.000 0.939 143 V HN 0.337 nan 8.190 nan 0.000 0.558 144 D N 0.499 120.872 120.400 -0.044 0.000 2.479 144 D HA 0.383 5.023 4.640 -0.000 0.000 0.221 144 D C 1.791 178.054 176.300 -0.063 0.000 1.104 144 D CA 0.962 54.922 54.000 -0.067 0.000 0.849 144 D CB 0.826 41.599 40.800 -0.046 0.000 1.072 144 D HN 0.594 nan 8.370 nan 0.000 0.502 145 A N 0.662 123.462 122.820 -0.033 0.000 2.423 145 A HA 0.457 4.777 4.320 -0.000 0.000 0.246 145 A C 1.311 178.899 177.584 0.007 0.000 1.278 145 A CA -0.016 52.013 52.037 -0.013 0.000 0.903 145 A CB -0.181 18.822 19.000 0.006 0.000 0.997 145 A HN 0.079 nan 8.150 nan 0.000 0.510 146 G N 0.802 109.589 108.800 -0.022 0.000 2.192 146 G HA2 0.273 4.233 3.960 -0.000 0.000 0.258 146 G HA3 0.273 4.233 3.960 -0.000 0.000 0.258 146 G C -0.012 174.935 174.900 0.079 0.000 1.185 146 G CA -0.113 45.019 45.100 0.053 0.000 0.976 146 G HN 0.337 nan 8.290 nan 0.000 0.446 147 Q N 1.840 121.766 119.800 0.209 0.000 2.281 147 Q HA 0.114 4.454 4.340 -0.000 0.000 0.267 147 Q C 0.842 177.000 176.000 0.263 0.000 1.053 147 Q CA 0.225 56.165 55.803 0.228 0.000 0.905 147 Q CB 1.296 30.202 28.738 0.280 0.000 1.195 147 Q HN 0.519 nan 8.270 nan 0.000 0.398 148 I N 3.752 124.422 120.570 0.167 0.000 2.556 148 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 148 I C 1.423 177.638 176.117 0.163 0.000 1.114 148 I CA 0.141 61.529 61.300 0.147 0.000 1.418 148 I CB 0.537 38.591 38.000 0.089 0.000 1.394 148 I HN 0.587 nan 8.210 nan 0.000 0.552 149 I N 5.563 126.188 120.570 0.092 0.000 2.947 149 I HA 0.107 4.277 4.170 -0.000 0.000 0.263 149 I C -0.097 176.123 176.117 0.172 0.000 1.130 149 I CA 0.698 62.048 61.300 0.083 0.000 1.448 149 I CB 0.379 38.292 38.000 -0.146 0.000 1.222 149 I HN 0.342 nan 8.210 nan 0.000 0.453 150 L N -0.101 121.179 121.223 0.095 0.000 2.465 150 L HA 0.489 4.829 4.340 -0.000 0.000 0.257 150 L C -1.238 175.673 176.870 0.068 0.000 0.988 150 L CA -0.346 54.562 54.840 0.114 0.000 0.827 150 L CB 2.136 44.254 42.059 0.098 0.000 1.397 150 L HN 0.050 nan 8.230 nan 0.000 0.410 151 Q N 0.964 120.805 119.800 0.069 0.000 2.418 151 Q HA 0.631 4.971 4.340 -0.000 0.000 0.282 151 Q C -1.678 174.352 176.000 0.050 0.000 1.044 151 Q CA -0.828 55.006 55.803 0.053 0.000 0.813 151 Q CB 3.409 32.176 28.738 0.049 0.000 1.428 151 Q HN 0.537 nan 8.270 nan 0.000 0.402 152 E N 0.608 120.835 120.200 0.045 0.000 2.274 152 E HA 0.592 4.942 4.350 -0.000 0.000 0.269 152 E C -1.616 175.009 176.600 0.041 0.000 0.891 152 E CA -0.419 56.006 56.400 0.041 0.000 0.784 152 E CB 1.595 31.320 29.700 0.040 0.000 1.225 152 E HN 0.695 nan 8.360 nan 0.000 0.412 153 A N 2.839 125.681 122.820 0.037 0.000 2.371 153 A HA 0.561 4.881 4.320 -0.000 0.000 0.257 153 A C -0.635 176.971 177.584 0.036 0.000 1.089 153 A CA -0.325 51.735 52.037 0.039 0.000 0.794 153 A CB 0.876 19.895 19.000 0.032 0.000 1.029 153 A HN 0.388 nan 8.150 nan 0.000 0.488 154 V N 4.202 124.141 119.914 0.041 0.000 2.623 154 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 154 V C -2.385 173.727 176.094 0.031 0.000 1.054 154 V CA -1.331 60.987 62.300 0.030 0.000 0.882 154 V CB 2.188 34.028 31.823 0.029 0.000 1.002 154 V HN 0.896 nan 8.190 nan 0.000 0.424 155 P HA 0.163 nan 4.420 nan 0.000 0.271 155 P C -0.683 176.624 177.300 0.011 0.000 1.216 155 P CA 0.105 63.215 63.100 0.017 0.000 0.776 155 P CB 1.325 33.031 31.700 0.009 0.000 0.881 156 V N 4.789 124.713 119.914 0.016 0.000 2.394 156 V HA 0.219 4.339 4.120 -0.000 0.000 0.282 156 V C 0.787 176.881 176.094 -0.000 0.000 1.031 156 V CA -0.406 61.898 62.300 0.006 0.000 0.881 156 V CB 0.958 32.791 31.823 0.017 0.000 0.982 156 V HN 0.468 nan 8.190 nan 0.000 0.451 157 K N 3.849 124.242 120.400 -0.011 0.000 2.118 157 K HA 0.517 4.837 4.320 -0.000 0.000 0.267 157 K C 0.050 176.643 176.600 -0.011 0.000 0.991 157 K CA -0.721 55.560 56.287 -0.010 0.000 0.916 157 K CB 1.357 33.848 32.500 -0.015 0.000 1.041 157 K HN 0.511 nan 8.250 nan 0.000 0.455 158 R N 0.224 120.719 120.500 -0.007 0.000 2.537 158 R HA 0.050 4.390 4.340 -0.000 0.000 0.280 158 R C 0.712 177.005 176.300 -0.011 0.000 1.058 158 R CA 1.338 57.434 56.100 -0.007 0.000 1.057 158 R CB 0.362 30.660 30.300 -0.004 0.000 0.973 158 R HN 0.969 nan 8.270 nan 0.000 0.438 159 G N 2.239 111.031 108.800 -0.013 0.000 2.136 159 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 159 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 159 G C -0.300 174.587 174.900 -0.022 0.000 0.989 159 G CA -0.060 45.030 45.100 -0.016 0.000 0.682 159 G HN 0.598 nan 8.290 nan 0.000 0.522 160 D N 1.128 121.512 120.400 -0.026 0.000 2.304 160 D HA 0.564 5.204 4.640 -0.000 0.000 0.247 160 D C 1.183 177.459 176.300 -0.041 0.000 1.089 160 D CA 1.015 54.993 54.000 -0.037 0.000 0.910 160 D CB 1.221 41.995 40.800 -0.043 0.000 1.199 160 D HN 0.422 nan 8.370 nan 0.000 0.426 161 T N -2.086 112.440 114.554 -0.048 0.000 2.948 161 T HA 0.231 4.581 4.350 -0.000 0.000 0.285 161 T C 1.254 175.915 174.700 -0.065 0.000 1.019 161 T CA -0.813 61.259 62.100 -0.046 0.000 1.013 161 T CB 1.317 70.161 68.868 -0.040 0.000 1.117 161 T HN 0.081 nan 8.240 nan 0.000 0.533 162 V N 0.779 120.659 119.914 -0.056 0.000 2.568 162 V HA -0.036 4.084 4.120 -0.000 0.000 0.253 162 V C 2.477 178.506 176.094 -0.109 0.000 1.072 162 V CA 2.438 64.697 62.300 -0.068 0.000 1.084 162 V CB -1.440 30.368 31.823 -0.025 0.000 0.676 162 V HN 1.050 nan 8.190 nan 0.000 0.469 163 A N 0.931 123.703 122.820 -0.080 0.000 1.841 163 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 163 A C 2.554 180.072 177.584 -0.109 0.000 1.195 163 A CA 2.700 54.688 52.037 -0.082 0.000 0.611 163 A CB -1.430 17.539 19.000 -0.051 0.000 0.835 163 A HN 0.792 nan 8.150 nan 0.000 0.443 164 T N -1.916 112.582 114.554 -0.092 0.000 2.915 164 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 164 T C 1.721 176.344 174.700 -0.128 0.000 1.071 164 T CA 1.499 63.545 62.100 -0.091 0.000 1.132 164 T CB -0.367 68.463 68.868 -0.063 0.000 0.878 164 T HN 0.224 nan 8.240 nan 0.000 0.479 165 L N 1.333 122.456 121.223 -0.168 0.000 2.095 165 L HA 0.220 4.560 4.340 -0.000 0.000 0.204 165 L C 2.741 179.366 176.870 -0.407 0.000 1.080 165 L CA 1.852 56.560 54.840 -0.220 0.000 0.759 165 L CB -1.117 40.827 42.059 -0.192 0.000 0.914 165 L HN 0.350 nan 8.230 nan 0.000 0.439 166 S N -0.720 114.644 115.700 -0.560 0.000 2.359 166 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 166 S C 1.988 176.398 174.600 -0.318 0.000 1.035 166 S CA 1.490 59.252 58.200 -0.729 0.000 1.018 166 S CB -0.344 62.609 63.200 -0.410 0.000 0.876 166 S HN 0.550 nan 8.310 nan 0.000 0.448 167 E N 1.154 121.235 120.200 -0.200 0.000 2.077 167 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 167 E C 2.196 178.720 176.600 -0.127 0.000 0.989 167 E CA 0.972 57.298 56.400 -0.123 0.000 0.800 167 E CB -0.356 29.296 29.700 -0.082 0.000 0.746 167 E HN 0.527 nan 8.360 nan 0.000 0.452 168 R N -0.223 120.199 120.500 -0.129 0.000 2.075 168 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 168 R C 2.089 178.330 176.300 -0.097 0.000 1.126 168 R CA 1.259 57.300 56.100 -0.097 0.000 0.963 168 R CB -0.121 30.132 30.300 -0.079 0.000 0.858 168 R HN 0.083 nan 8.270 nan 0.000 0.435 169 V N 1.386 121.234 119.914 -0.110 0.000 2.427 169 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 169 V C 2.167 178.208 176.094 -0.088 0.000 1.051 169 V CA 1.678 63.952 62.300 -0.044 0.000 1.048 169 V CB -0.380 31.492 31.823 0.081 0.000 0.666 169 V HN 0.344 nan 8.190 nan 0.000 0.456 170 K N -0.162 120.141 120.400 -0.161 0.000 2.103 170 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 170 K C 2.086 178.320 176.600 -0.610 0.000 1.048 170 K CA 1.319 57.393 56.287 -0.355 0.000 0.930 170 K CB -0.310 31.996 32.500 -0.324 0.000 0.716 170 K HN 0.385 nan 8.250 nan 0.000 0.444 171 L N 0.207 121.230 121.223 -0.333 0.000 2.079 171 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 171 L C 2.507 179.312 176.870 -0.108 0.000 1.081 171 L CA 1.217 55.937 54.840 -0.200 0.000 0.752 171 L CB -0.511 41.500 42.059 -0.081 0.000 0.896 171 L HN 0.220 nan 8.230 nan 0.000 0.433 172 A N -0.404 122.366 122.820 -0.083 0.000 1.930 172 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 172 A C 2.131 179.722 177.584 0.011 0.000 1.176 172 A CA 0.946 52.974 52.037 -0.015 0.000 0.632 172 A CB -0.248 18.752 19.000 -0.000 0.000 0.819 172 A HN 0.410 nan 8.150 nan 0.000 0.445 173 E N -0.417 119.768 120.200 -0.026 0.000 2.077 173 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 173 E C 1.577 178.301 176.600 0.206 0.000 0.989 173 E CA 1.368 57.806 56.400 0.063 0.000 0.800 173 E CB -0.420 29.311 29.700 0.051 0.000 0.746 173 E HN 0.842 nan 8.360 nan 0.000 0.452 174 H N 0.093 119.219 119.070 0.095 0.000 2.543 174 H HA -0.028 4.528 4.556 -0.000 0.000 0.286 174 H C 1.752 177.125 175.328 0.075 0.000 1.037 174 H CA 0.485 56.582 56.048 0.082 0.000 1.250 174 H CB 0.241 30.032 29.762 0.048 0.000 1.373 174 H HN 0.037 nan 8.280 nan 0.000 0.580 175 K N 0.552 121.061 120.400 0.181 0.000 2.161 175 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 175 K C 2.172 178.847 176.600 0.125 0.000 1.035 175 K CA 0.721 57.083 56.287 0.125 0.000 0.970 175 K CB 0.247 32.800 32.500 0.087 0.000 0.866 175 K HN 0.233 nan 8.250 nan 0.000 0.461 176 I N -1.380 119.263 120.570 0.122 0.000 2.676 176 I HA -0.102 4.068 4.170 -0.000 0.000 0.259 176 I C 1.985 178.200 176.117 0.162 0.000 1.194 176 I CA 0.996 62.362 61.300 0.111 0.000 1.473 176 I CB -0.194 37.847 38.000 0.070 0.000 1.096 176 I HN -0.062 nan 8.210 nan 0.000 0.443 177 F N 2.837 122.801 119.950 0.024 0.000 2.128 177 F HA 0.154 4.681 4.527 -0.000 0.000 0.295 177 F C -0.421 175.368 175.800 -0.018 0.000 1.100 177 F CA 0.461 58.459 58.000 -0.004 0.000 1.260 177 F CB -1.866 37.143 39.000 0.014 0.000 1.009 177 F HN 0.044 nan 8.300 nan 0.000 0.476 178 P HA -0.151 nan 4.420 nan 0.000 0.215 178 P C 1.651 178.984 177.300 0.056 0.000 1.157 178 P CA 2.520 65.644 63.100 0.039 0.000 0.868 178 P CB -0.274 31.440 31.700 0.023 0.000 0.788 179 A N -0.019 122.848 122.820 0.078 0.000 1.908 179 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 179 A C 2.321 179.927 177.584 0.037 0.000 1.181 179 A CA 2.274 54.346 52.037 0.057 0.000 0.627 179 A CB -1.653 17.391 19.000 0.074 0.000 0.818 179 A HN 0.198 nan 8.150 nan 0.000 0.445 180 A N -0.706 122.151 122.820 0.062 0.000 1.930 180 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 180 A C 2.120 179.695 177.584 -0.015 0.000 1.175 180 A CA 1.652 53.688 52.037 -0.002 0.000 0.627 180 A CB -0.550 18.444 19.000 -0.010 0.000 0.815 180 A HN 0.688 nan 8.150 nan 0.000 0.443 181 L N -0.507 120.748 121.223 0.053 0.000 2.017 181 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 181 L C 2.442 179.298 176.870 -0.022 0.000 1.073 181 L CA 2.714 57.559 54.840 0.008 0.000 0.745 181 L CB -0.785 41.254 42.059 -0.034 0.000 0.894 181 L HN 0.426 nan 8.230 nan 0.000 0.432 182 Q N -0.282 119.506 119.800 -0.019 0.000 2.112 182 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 182 Q C 2.114 178.089 176.000 -0.043 0.000 0.987 182 Q CA 2.236 58.025 55.803 -0.023 0.000 0.858 182 Q CB -0.578 28.155 28.738 -0.010 0.000 0.905 182 Q HN 0.641 nan 8.270 nan 0.000 0.420 183 L N -1.184 119.994 121.223 -0.076 0.000 2.056 183 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 183 L C 2.254 179.042 176.870 -0.137 0.000 1.078 183 L CA 0.973 55.723 54.840 -0.150 0.000 0.749 183 L CB -0.430 41.460 42.059 -0.281 0.000 0.901 183 L HN 0.095 nan 8.230 nan 0.000 0.433 184 V N -0.313 119.542 119.914 -0.099 0.000 2.453 184 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 184 V C 2.655 178.753 176.094 0.005 0.000 1.048 184 V CA 1.559 63.843 62.300 -0.026 0.000 1.049 184 V CB -0.755 31.070 31.823 0.003 0.000 0.672 184 V HN 0.440 nan 8.190 nan 0.000 0.457 185 A N 0.947 123.764 122.820 -0.006 0.000 1.873 185 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 185 A C 2.489 180.071 177.584 -0.002 0.000 1.186 185 A CA 2.014 54.053 52.037 0.004 0.000 0.616 185 A CB -0.758 18.239 19.000 -0.004 0.000 0.823 185 A HN 0.661 nan 8.150 nan 0.000 0.442 186 S N -1.570 114.121 115.700 -0.015 0.000 2.507 186 S HA 0.291 4.761 4.470 -0.000 0.000 0.235 186 S C 1.533 176.125 174.600 -0.013 0.000 0.988 186 S CA 1.267 59.459 58.200 -0.012 0.000 0.944 186 S CB -0.510 62.681 63.200 -0.015 0.000 0.762 186 S HN 1.995 nan 8.310 nan 0.000 0.526 187 G N 0.166 108.955 108.800 -0.019 0.000 2.179 187 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 187 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 187 G C 0.803 175.681 174.900 -0.038 0.000 0.977 187 G CA 0.622 45.712 45.100 -0.017 0.000 0.641 187 G HN 0.523 nan 8.290 nan 0.000 0.533 188 T N -0.503 114.011 114.554 -0.067 0.000 2.759 188 T HA 0.131 4.481 4.350 -0.000 0.000 0.269 188 T C 1.159 175.737 174.700 -0.203 0.000 1.042 188 T CA 1.604 63.648 62.100 -0.093 0.000 1.140 188 T CB 0.127 68.927 68.868 -0.114 0.000 0.864 188 T HN 0.462 nan 8.240 nan 0.000 0.455 189 V N 1.204 120.948 119.914 -0.284 0.000 2.555 189 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 189 V C -0.471 175.586 176.094 -0.061 0.000 1.038 189 V CA -0.817 61.273 62.300 -0.351 0.000 0.887 189 V CB 1.992 33.464 31.823 -0.584 0.000 0.991 189 V HN 0.276 nan 8.190 nan 0.000 0.434 190 Q N 2.598 122.395 119.800 -0.004 0.000 2.615 190 Q HA 0.614 4.954 4.340 -0.000 0.000 0.298 190 Q C -1.601 174.369 176.000 -0.051 0.000 1.023 190 Q CA -0.913 54.896 55.803 0.011 0.000 0.768 190 Q CB 3.081 31.808 28.738 -0.018 0.000 1.500 190 Q HN 0.523 nan 8.270 nan 0.000 0.441 191 L N 1.289 122.381 121.223 -0.219 0.000 2.272 191 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 191 L C 0.470 177.262 176.870 -0.130 0.000 1.032 191 L CA -0.401 54.282 54.840 -0.263 0.000 0.810 191 L CB 1.104 42.871 42.059 -0.486 0.000 1.205 191 L HN 0.780 nan 8.230 nan 0.000 0.422 192 G N 1.708 110.470 108.800 -0.063 0.000 2.588 192 G HA2 0.084 4.044 3.960 -0.000 0.000 0.278 192 G HA3 0.084 4.044 3.960 -0.000 0.000 0.278 192 G C 0.619 175.491 174.900 -0.046 0.000 1.307 192 G CA -0.286 44.793 45.100 -0.035 0.000 1.016 192 G HN 0.649 nan 8.290 nan 0.000 0.503 193 E N 0.566 120.747 120.200 -0.031 0.000 2.150 193 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 193 E C 1.936 178.520 176.600 -0.026 0.000 0.985 193 E CA 0.840 57.221 56.400 -0.032 0.000 0.814 193 E CB -0.131 29.555 29.700 -0.023 0.000 0.752 193 E HN 0.629 nan 8.360 nan 0.000 0.466 194 N N 0.196 118.886 118.700 -0.016 0.000 2.485 194 N HA -0.016 4.724 4.740 -0.000 0.000 0.199 194 N C 1.226 176.729 175.510 -0.012 0.000 1.236 194 N CA 0.875 53.920 53.050 -0.010 0.000 0.852 194 N CB -0.058 38.429 38.487 0.000 0.000 1.018 194 N HN 0.151 nan 8.380 nan 0.000 0.457 195 G N -0.344 108.440 108.800 -0.027 0.000 2.228 195 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.270 195 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.270 195 G C 0.045 174.933 174.900 -0.021 0.000 0.976 195 G CA 0.622 45.701 45.100 -0.035 0.000 0.636 195 G HN 0.415 nan 8.290 nan 0.000 0.542 196 K N 0.559 120.960 120.400 0.002 0.000 2.098 196 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 196 K C 0.908 177.540 176.600 0.054 0.000 0.999 196 K CA -0.953 55.357 56.287 0.038 0.000 0.924 196 K CB 1.079 33.607 32.500 0.047 0.000 1.028 196 K HN 0.633 nan 8.250 nan 0.000 0.466 197 I N -1.617 119.027 120.570 0.123 0.000 2.779 197 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 197 I C 0.036 176.275 176.117 0.203 0.000 1.134 197 I CA -0.307 61.100 61.300 0.180 0.000 1.398 197 I CB 0.805 38.989 38.000 0.307 0.000 1.404 197 I HN 0.426 nan 8.210 nan 0.000 0.587 198 C N 6.336 125.749 119.300 0.188 0.000 2.535 198 C HA 0.722 5.182 4.460 -0.000 0.000 0.319 198 C C -0.466 174.673 174.990 0.247 0.000 1.171 198 C CA -0.438 58.710 59.018 0.217 0.000 1.394 198 C CB -0.016 27.790 27.740 0.110 0.000 1.990 198 C HN 0.893 nan 8.230 nan 0.000 0.466 199 W N 3.450 124.780 121.300 0.050 0.000 2.474 199 W HA 0.812 5.472 4.660 -0.000 0.000 0.567 199 W C 0.135 176.676 176.519 0.037 0.000 1.678 199 W CA -0.284 57.090 57.345 0.049 0.000 1.707 199 W CB -0.051 29.435 29.460 0.043 0.000 2.723 199 W HN 0.552 nan 8.180 nan 0.000 0.739 200 V N 0.000 120.122 119.914 0.346 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.413 62.300 0.189 0.000 1.235 200 V CB 0.000 31.894 31.823 0.119 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556