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 2hyf_1_D DATA FIRST_RESID 2 DATA SEQUENCE TTPSXEDYIE QIYXLIEEKG YARVSDIAEA LAVHPSSVTK XVQKLDKDEY DATA SEQUENCE LIYEKYRGLV LTSKGKKIGK RLVYRHELLE QFLRIIGVDE EKIYNDVEGI DATA SEQUENCE EHHLSWNSID RIGDLVQYFE EDDARKKDLK SIQKKTE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.724 174.700 0.040 0.000 1.109 2 T CA 0.000 62.119 62.100 0.031 0.000 1.349 2 T CB 0.000 68.890 68.868 0.036 0.000 0.612 3 T N 1.817 116.398 114.554 0.044 0.000 2.728 3 T HA 0.606 4.955 4.350 -0.001 0.000 0.296 3 T C -2.378 172.380 174.700 0.097 0.000 0.940 3 T CA -1.732 60.407 62.100 0.066 0.000 1.013 3 T CB 0.283 69.177 68.868 0.045 0.000 0.912 3 T HN 0.159 nan 8.240 nan 0.000 0.484 4 P HA 0.139 nan 4.420 nan 0.000 0.265 4 P C 0.285 177.716 177.300 0.217 0.000 1.187 4 P CA -0.162 63.044 63.100 0.176 0.000 0.766 4 P CB 0.442 32.213 31.700 0.118 0.000 0.820 8 D N 0.813 121.289 120.400 0.127 0.000 2.123 8 D HA -0.154 4.485 4.640 -0.001 0.000 0.196 8 D C 1.500 177.860 176.300 0.101 0.000 0.992 8 D CA 1.389 55.494 54.000 0.175 0.000 0.833 8 D CB -0.162 40.730 40.800 0.153 0.000 0.954 8 D HN 0.172 nan 8.370 nan 0.000 0.455 9 Y N 0.639 120.950 120.300 0.018 0.000 2.109 9 Y HA -0.140 4.410 4.550 -0.001 0.000 0.285 9 Y C 2.384 178.300 175.900 0.027 0.000 1.131 9 Y CA 0.658 58.767 58.100 0.016 0.000 1.121 9 Y CB -0.371 38.083 38.460 -0.008 0.000 0.987 9 Y HN -0.071 nan 8.280 nan 0.000 0.495 10 I N 0.471 121.146 120.570 0.175 0.000 2.113 10 I HA -0.368 3.802 4.170 -0.001 0.000 0.242 10 I C 2.400 178.596 176.117 0.132 0.000 1.064 10 I CA 2.028 63.399 61.300 0.118 0.000 1.320 10 I CB -1.463 36.549 38.000 0.020 0.000 1.028 10 I HN 0.404 nan 8.210 nan 0.000 0.406 11 E N 0.559 120.816 120.200 0.096 0.000 2.085 11 E HA -0.320 4.030 4.350 -0.001 0.000 0.194 11 E C 2.208 178.860 176.600 0.088 0.000 0.994 11 E CA 1.710 58.156 56.400 0.076 0.000 0.801 11 E CB -0.043 29.693 29.700 0.060 0.000 0.743 11 E HN 0.368 nan 8.360 nan 0.000 0.453 12 Q N 0.786 120.617 119.800 0.050 0.000 2.079 12 Q HA -0.069 4.271 4.340 -0.001 0.000 0.200 12 Q C 2.008 178.034 176.000 0.045 0.000 0.974 12 Q CA 1.571 57.380 55.803 0.009 0.000 0.840 12 Q CB -0.210 28.489 28.738 -0.064 0.000 0.898 12 Q HN 0.485 nan 8.270 nan 0.000 0.430 13 I N -0.408 120.217 120.570 0.091 0.000 2.493 13 I HA -0.163 4.007 4.170 -0.001 0.000 0.254 13 I C 0.916 177.108 176.117 0.124 0.000 1.160 13 I CA 0.183 61.547 61.300 0.107 0.000 1.445 13 I CB -0.173 37.916 38.000 0.148 0.000 1.086 13 I HN 0.181 nan 8.210 nan 0.000 0.433 17 I N 1.249 121.730 120.570 -0.149 0.000 2.142 17 I HA -0.221 3.949 4.170 -0.001 0.000 0.240 17 I C 2.179 178.183 176.117 -0.189 0.000 1.078 17 I CA 1.833 63.030 61.300 -0.170 0.000 1.343 17 I CB -0.641 37.243 38.000 -0.193 0.000 1.046 17 I HN 0.381 nan 8.210 nan 0.000 0.405 18 E N 0.119 120.195 120.200 -0.207 0.000 2.204 18 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 18 E C 2.034 178.572 176.600 -0.103 0.000 0.990 18 E CA 0.900 57.210 56.400 -0.150 0.000 0.821 18 E CB 0.139 29.771 29.700 -0.113 0.000 0.750 18 E HN 0.484 nan 8.360 nan 0.000 0.477 19 E N 0.946 121.074 120.200 -0.121 0.000 2.034 19 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 19 E C 1.723 178.226 176.600 -0.160 0.000 0.963 19 E CA 0.494 56.825 56.400 -0.115 0.000 0.831 19 E CB 0.194 29.828 29.700 -0.109 0.000 0.801 19 E HN -0.005 nan 8.360 nan 0.000 0.463 20 K N -0.848 119.382 120.400 -0.284 0.000 2.167 20 K HA 0.027 4.346 4.320 -0.001 0.000 0.203 20 K C 1.220 177.579 176.600 -0.401 0.000 1.052 20 K CA 0.796 56.823 56.287 -0.434 0.000 0.956 20 K CB 0.285 32.267 32.500 -0.863 0.000 0.735 20 K HN 0.444 nan 8.250 nan 0.000 0.451 21 G N 0.294 108.889 108.800 -0.341 0.000 2.211 21 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.201 21 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.201 21 G C -0.238 174.663 174.900 0.002 0.000 0.997 21 G CA 0.142 45.181 45.100 -0.102 0.000 0.652 21 G HN 0.344 nan 8.290 nan 0.000 0.500 22 Y N -2.578 117.716 120.300 -0.010 0.000 2.638 22 Y HA 0.809 5.359 4.550 -0.001 0.000 0.335 22 Y C -0.346 175.561 175.900 0.012 0.000 1.155 22 Y CA -1.627 56.475 58.100 0.004 0.000 1.046 22 Y CB 1.053 39.521 38.460 0.013 0.000 1.303 22 Y HN 0.980 nan 8.280 nan 0.000 0.460 23 A N 2.612 125.544 122.820 0.187 0.000 2.545 23 A HA 0.626 4.946 4.320 -0.001 0.000 0.300 23 A C -0.870 176.833 177.584 0.199 0.000 1.252 23 A CA -0.902 51.208 52.037 0.121 0.000 0.753 23 A CB 0.497 19.540 19.000 0.071 0.000 1.144 23 A HN 0.590 nan 8.150 nan 0.000 0.457 24 R N 1.608 122.253 120.500 0.243 0.000 2.490 24 R HA 0.248 4.587 4.340 -0.001 0.000 0.278 24 R C 1.166 177.558 176.300 0.153 0.000 1.069 24 R CA -0.358 55.868 56.100 0.210 0.000 1.080 24 R CB 1.347 31.784 30.300 0.229 0.000 1.030 24 R HN 0.451 nan 8.270 nan 0.000 0.491 25 V N 1.805 121.811 119.914 0.154 0.000 2.392 25 V HA -0.275 3.845 4.120 -0.001 0.000 0.249 25 V C 2.090 178.243 176.094 0.099 0.000 1.059 25 V CA 2.174 64.550 62.300 0.128 0.000 1.051 25 V CB -0.378 31.526 31.823 0.135 0.000 0.658 25 V HN 0.762 nan 8.190 nan 0.000 0.455 26 S N 0.125 115.886 115.700 0.101 0.000 2.359 26 S HA -0.251 4.218 4.470 -0.001 0.000 0.224 26 S C 1.718 176.354 174.600 0.060 0.000 1.035 26 S CA 1.780 60.026 58.200 0.077 0.000 1.018 26 S CB -0.451 62.798 63.200 0.081 0.000 0.876 26 S HN 0.625 nan 8.310 nan 0.000 0.448 27 D N 1.278 121.720 120.400 0.069 0.000 2.149 27 D HA 0.059 4.698 4.640 -0.001 0.000 0.201 27 D C 1.893 178.200 176.300 0.011 0.000 0.972 27 D CA 0.600 54.623 54.000 0.039 0.000 0.835 27 D CB -0.336 40.490 40.800 0.042 0.000 0.966 27 D HN 0.364 nan 8.370 nan 0.000 0.476 28 I N 1.348 121.931 120.570 0.021 0.000 2.163 28 I HA -0.275 3.895 4.170 -0.001 0.000 0.243 28 I C 2.534 178.618 176.117 -0.056 0.000 1.085 28 I CA 1.060 62.346 61.300 -0.024 0.000 1.347 28 I CB -0.293 37.715 38.000 0.014 0.000 1.044 28 I HN -0.077 nan 8.210 nan 0.000 0.408 29 A N 0.592 123.411 122.820 -0.002 0.000 1.851 29 A HA -0.302 4.018 4.320 -0.001 0.000 0.216 29 A C 2.317 179.902 177.584 0.002 0.000 1.195 29 A CA 2.131 54.175 52.037 0.011 0.000 0.622 29 A CB -0.869 18.160 19.000 0.048 0.000 0.831 29 A HN 0.501 nan 8.150 nan 0.000 0.444 30 E N -0.332 119.871 120.200 0.005 0.000 2.130 30 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 30 E C 1.987 178.579 176.600 -0.013 0.000 0.998 30 E CA 1.263 57.663 56.400 -0.001 0.000 0.806 30 E CB -0.241 29.459 29.700 -0.001 0.000 0.738 30 E HN 0.566 nan 8.360 nan 0.000 0.459 31 A N 0.352 123.155 122.820 -0.028 0.000 1.930 31 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 31 A C 1.953 179.526 177.584 -0.019 0.000 1.176 31 A CA 0.649 52.667 52.037 -0.033 0.000 0.632 31 A CB -0.140 18.831 19.000 -0.048 0.000 0.819 31 A HN 0.286 nan 8.150 nan 0.000 0.445 32 L N -0.922 120.261 121.223 -0.066 0.000 2.611 32 L HA 0.328 4.668 4.340 -0.001 0.000 0.229 32 L C 1.111 177.970 176.870 -0.019 0.000 1.137 32 L CA 0.244 55.036 54.840 -0.080 0.000 0.901 32 L CB -0.281 41.625 42.059 -0.254 0.000 1.098 32 L HN 0.443 nan 8.230 nan 0.000 0.456 33 A N 0.823 123.648 122.820 0.008 0.000 2.362 33 A HA -0.087 4.233 4.320 -0.001 0.000 0.290 33 A C 0.212 177.835 177.584 0.065 0.000 1.441 33 A CA 0.878 52.939 52.037 0.040 0.000 0.743 33 A CB -2.154 16.874 19.000 0.047 0.000 1.125 33 A HN 0.377 nan 8.150 nan 0.000 0.378 34 V N -2.810 117.155 119.914 0.085 0.000 3.182 34 V HA 0.709 4.828 4.120 -0.001 0.000 0.308 34 V C 0.055 176.294 176.094 0.242 0.000 1.240 34 V CA -1.139 61.246 62.300 0.141 0.000 1.063 34 V CB 1.398 33.276 31.823 0.090 0.000 1.076 34 V HN 0.580 nan 8.190 nan 0.000 0.446 35 H N 1.011 120.103 119.070 0.037 0.000 2.580 35 H HA 0.260 4.816 4.556 -0.001 0.000 0.322 35 H C -1.891 173.463 175.328 0.043 0.000 1.082 35 H CA -1.562 54.507 56.048 0.035 0.000 1.383 35 H CB 1.822 31.602 29.762 0.031 0.000 1.450 35 H HN 0.489 nan 8.280 nan 0.000 0.505 36 P HA -0.317 nan 4.420 nan 0.000 0.219 36 P C 1.759 179.113 177.300 0.089 0.000 1.158 36 P CA 2.369 65.528 63.100 0.098 0.000 0.895 36 P CB 0.143 31.884 31.700 0.070 0.000 0.792 37 S N -1.774 113.984 115.700 0.096 0.000 2.387 37 S HA -0.206 4.263 4.470 -0.001 0.000 0.230 37 S C 2.035 176.660 174.600 0.043 0.000 1.035 37 S CA 1.956 60.194 58.200 0.062 0.000 1.014 37 S CB -1.523 61.722 63.200 0.075 0.000 0.836 37 S HN 0.090 nan 8.310 nan 0.000 0.466 38 S N 1.573 117.320 115.700 0.078 0.000 2.344 38 S HA -0.059 4.411 4.470 -0.001 0.000 0.217 38 S C 2.048 176.689 174.600 0.068 0.000 1.033 38 S CA 1.305 59.543 58.200 0.064 0.000 1.017 38 S CB -0.872 62.386 63.200 0.096 0.000 0.941 38 S HN 0.420 nan 8.310 nan 0.000 0.430 39 V N 1.791 121.796 119.914 0.151 0.000 2.250 39 V HA -0.291 3.829 4.120 -0.001 0.000 0.253 39 V C 2.573 178.656 176.094 -0.019 0.000 1.065 39 V CA 2.395 64.825 62.300 0.215 0.000 1.039 39 V CB -1.458 30.479 31.823 0.189 0.000 0.647 39 V HN 0.534 nan 8.190 nan 0.000 0.446 40 T N -0.860 113.647 114.554 -0.079 0.000 2.699 40 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 40 T C 1.096 175.638 174.700 -0.262 0.000 1.036 40 T CA 1.203 63.153 62.100 -0.250 0.000 1.147 40 T CB -0.156 68.632 68.868 -0.134 0.000 0.862 40 T HN 0.481 nan 8.240 nan 0.000 0.446 44 Q N 0.329 119.972 119.800 -0.262 0.000 2.137 44 Q HA -0.085 4.254 4.340 -0.001 0.000 0.198 44 Q C 1.808 177.782 176.000 -0.042 0.000 0.960 44 Q CA 1.386 57.122 55.803 -0.112 0.000 0.847 44 Q CB 0.039 28.721 28.738 -0.094 0.000 0.915 44 Q HN 0.567 nan 8.270 nan 0.000 0.448 45 K N 0.495 120.850 120.400 -0.074 0.000 2.217 45 K HA -0.032 4.288 4.320 -0.001 0.000 0.202 45 K C 1.953 178.559 176.600 0.010 0.000 1.051 45 K CA 0.679 56.944 56.287 -0.038 0.000 0.952 45 K CB 0.100 32.560 32.500 -0.066 0.000 0.736 45 K HN 0.144 nan 8.250 nan 0.000 0.453 46 L N 1.023 122.249 121.223 0.004 0.000 2.156 46 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 46 L C 2.413 179.361 176.870 0.131 0.000 1.095 46 L CA 1.028 55.938 54.840 0.116 0.000 0.770 46 L CB -0.394 41.707 42.059 0.071 0.000 0.914 46 L HN 0.338 nan 8.230 nan 0.000 0.439 47 D N 0.812 121.261 120.400 0.082 0.000 2.097 47 D HA -0.255 4.384 4.640 -0.001 0.000 0.197 47 D C 2.076 178.403 176.300 0.045 0.000 0.984 47 D CA 1.283 55.336 54.000 0.089 0.000 0.826 47 D CB 0.204 41.082 40.800 0.130 0.000 0.973 47 D HN 0.158 nan 8.370 nan 0.000 0.460 48 K N 0.131 120.550 120.400 0.032 0.000 2.113 48 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 48 K C 1.161 177.746 176.600 -0.025 0.000 1.047 48 K CA 1.594 57.885 56.287 0.007 0.000 0.928 48 K CB 0.104 32.608 32.500 0.007 0.000 0.716 48 K HN 0.075 nan 8.250 nan 0.000 0.446 49 D N 0.745 121.129 120.400 -0.026 0.000 2.340 49 D HA -0.036 4.604 4.640 -0.001 0.000 0.220 49 D C -0.442 175.654 176.300 -0.340 0.000 1.039 49 D CA 0.445 54.360 54.000 -0.142 0.000 0.866 49 D CB 0.256 41.040 40.800 -0.028 0.000 0.913 49 D HN 0.283 nan 8.370 nan 0.000 0.523 50 E N -1.179 118.923 120.200 -0.164 0.000 2.637 50 E HA -0.269 4.081 4.350 -0.001 0.000 0.265 50 E C 0.046 176.554 176.600 -0.153 0.000 1.073 50 E CA 0.210 56.524 56.400 -0.143 0.000 0.778 50 E CB -2.033 27.574 29.700 -0.155 0.000 1.362 50 E HN 0.537 nan 8.360 nan 0.000 0.413 51 Y N -0.681 119.641 120.300 0.036 0.000 2.523 51 Y HA 0.169 4.718 4.550 -0.001 0.000 0.279 51 Y C 0.967 176.907 175.900 0.067 0.000 1.139 51 Y CA 0.289 58.418 58.100 0.049 0.000 1.296 51 Y CB 0.450 38.938 38.460 0.045 0.000 1.045 51 Y HN 0.226 nan 8.280 nan 0.000 0.538 52 L N -3.507 117.831 121.223 0.192 0.000 3.041 52 L HA 0.543 4.882 4.340 -0.001 0.000 0.278 52 L C -1.713 175.234 176.870 0.129 0.000 1.051 52 L CA -1.786 53.149 54.840 0.159 0.000 0.957 52 L CB 1.133 43.299 42.059 0.177 0.000 1.538 52 L HN -0.349 nan 8.230 nan 0.000 0.393 53 I N 1.380 122.027 120.570 0.129 0.000 2.418 53 I HA 0.458 4.628 4.170 -0.001 0.000 0.287 53 I C -1.282 174.935 176.117 0.166 0.000 1.008 53 I CA -0.373 60.997 61.300 0.116 0.000 1.104 53 I CB 1.219 39.262 38.000 0.072 0.000 1.264 53 I HN 0.818 nan 8.210 nan 0.000 0.438 54 Y N 5.519 125.839 120.300 0.034 0.000 2.364 54 Y HA 0.588 5.138 4.550 -0.001 0.000 0.340 54 Y C -0.624 175.284 175.900 0.013 0.000 0.975 54 Y CA -0.420 57.697 58.100 0.028 0.000 1.089 54 Y CB 1.740 40.214 38.460 0.024 0.000 1.192 54 Y HN 0.682 nan 8.280 nan 0.000 0.454 55 E N 6.561 126.278 120.200 -0.804 0.000 2.265 55 E HA 0.167 4.517 4.350 -0.001 0.000 0.262 55 E C -1.338 174.704 176.600 -0.931 0.000 0.889 55 E CA -0.955 55.014 56.400 -0.719 0.000 0.789 55 E CB 1.235 30.769 29.700 -0.276 0.000 1.221 55 E HN 0.735 nan 8.360 nan 0.000 0.414 56 K N 3.764 123.563 120.400 -1.001 0.000 2.477 56 K HA -0.170 4.150 4.320 -0.001 0.000 0.275 56 K C -0.596 175.754 176.600 -0.415 0.000 1.054 56 K CA 1.288 57.174 56.287 -0.669 0.000 1.135 56 K CB 0.030 32.212 32.500 -0.530 0.000 0.854 56 K HN 0.778 nan 8.250 nan 0.000 0.484 57 Y N -0.439 119.832 120.300 -0.049 0.000 4.504 57 Y HA -0.328 4.222 4.550 -0.001 0.000 0.317 57 Y C 0.619 176.506 175.900 -0.023 0.000 1.062 57 Y CA 0.649 58.739 58.100 -0.016 0.000 1.641 57 Y CB -1.003 37.441 38.460 -0.028 0.000 0.871 57 Y HN 0.620 nan 8.280 nan 0.000 0.404 58 R N 1.318 121.853 120.500 0.059 0.000 2.549 58 R HA 0.550 4.890 4.340 -0.001 0.000 0.267 58 R C 0.689 177.035 176.300 0.076 0.000 1.045 58 R CA 0.069 56.194 56.100 0.041 0.000 1.115 58 R CB 0.718 31.012 30.300 -0.011 0.000 1.121 58 R HN 0.167 nan 8.270 nan 0.000 0.543 59 G N 1.021 109.871 108.800 0.085 0.000 2.476 59 G HA2 0.330 4.290 3.960 -0.001 0.000 0.269 59 G HA3 0.330 4.290 3.960 -0.001 0.000 0.269 59 G C -0.202 174.782 174.900 0.140 0.000 1.195 59 G CA -0.699 44.482 45.100 0.136 0.000 0.843 59 G HN 0.317 nan 8.290 nan 0.000 0.545 60 L N 0.260 121.587 121.223 0.174 0.000 2.439 60 L HA 0.436 4.775 4.340 -0.001 0.000 0.269 60 L C 0.481 177.429 176.870 0.131 0.000 1.179 60 L CA -0.394 54.549 54.840 0.173 0.000 0.828 60 L CB 1.325 43.497 42.059 0.189 0.000 1.106 60 L HN 0.374 nan 8.230 nan 0.000 0.467 61 V N 2.943 122.929 119.914 0.120 0.000 2.623 61 V HA 0.494 4.614 4.120 -0.001 0.000 0.304 61 V C -0.491 175.667 176.094 0.107 0.000 1.054 61 V CA -0.765 61.592 62.300 0.094 0.000 0.882 61 V CB 1.729 33.596 31.823 0.072 0.000 1.002 61 V HN 0.578 nan 8.190 nan 0.000 0.424 62 L N 5.130 126.419 121.223 0.109 0.000 2.418 62 L HA 0.571 4.910 4.340 -0.001 0.000 0.265 62 L C 1.342 178.283 176.870 0.118 0.000 1.143 62 L CA 0.174 55.098 54.840 0.140 0.000 0.809 62 L CB 1.514 43.680 42.059 0.179 0.000 1.124 62 L HN 0.991 nan 8.230 nan 0.000 0.456 63 T N -2.399 112.230 114.554 0.124 0.000 2.833 63 T HA 0.119 4.469 4.350 -0.001 0.000 0.292 63 T C 1.294 176.054 174.700 0.101 0.000 1.031 63 T CA -0.090 62.064 62.100 0.090 0.000 0.937 63 T CB 0.919 69.825 68.868 0.064 0.000 1.256 63 T HN 0.682 nan 8.240 nan 0.000 0.551 64 S N -0.274 115.471 115.700 0.074 0.000 2.383 64 S HA -0.139 4.331 4.470 -0.001 0.000 0.227 64 S C 1.996 176.652 174.600 0.093 0.000 1.026 64 S CA 1.103 59.349 58.200 0.076 0.000 0.981 64 S CB -0.679 62.549 63.200 0.048 0.000 0.818 64 S HN 0.802 nan 8.310 nan 0.000 0.472 65 K N 1.591 122.045 120.400 0.090 0.000 2.057 65 K HA 0.023 4.343 4.320 -0.001 0.000 0.206 65 K C 2.298 179.037 176.600 0.233 0.000 1.050 65 K CA 1.228 57.590 56.287 0.126 0.000 0.935 65 K CB -0.921 31.612 32.500 0.056 0.000 0.715 65 K HN 0.442 nan 8.250 nan 0.000 0.439 66 G N 1.184 110.139 108.800 0.258 0.000 2.408 66 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 66 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 66 G C 1.284 176.318 174.900 0.223 0.000 1.150 66 G CA 0.582 45.855 45.100 0.287 0.000 0.776 66 G HN 0.251 nan 8.290 nan 0.000 0.542 67 K N 0.228 120.763 120.400 0.224 0.000 2.057 67 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 67 K C 2.409 179.106 176.600 0.162 0.000 1.050 67 K CA 0.995 57.458 56.287 0.294 0.000 0.935 67 K CB -0.141 32.521 32.500 0.269 0.000 0.715 67 K HN 0.244 nan 8.250 nan 0.000 0.439 68 K N 1.368 121.835 120.400 0.111 0.000 2.032 68 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 68 K C 2.103 178.707 176.600 0.005 0.000 1.048 68 K CA 1.214 57.530 56.287 0.049 0.000 0.927 68 K CB -0.074 32.453 32.500 0.045 0.000 0.712 68 K HN 0.037 nan 8.250 nan 0.000 0.441 69 I N 0.372 120.962 120.570 0.034 0.000 2.142 69 I HA -0.215 3.955 4.170 -0.001 0.000 0.240 69 I C 2.462 178.541 176.117 -0.064 0.000 1.078 69 I CA 1.467 62.770 61.300 0.004 0.000 1.343 69 I CB -0.698 37.305 38.000 0.005 0.000 1.046 69 I HN 0.415 nan 8.210 nan 0.000 0.405 70 G N 0.707 109.444 108.800 -0.105 0.000 2.514 70 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.217 70 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.217 70 G C 1.733 176.098 174.900 -0.892 0.000 1.198 70 G CA 0.853 45.732 45.100 -0.369 0.000 0.780 70 G HN 0.215 nan 8.290 nan 0.000 0.565 71 K N 0.568 120.368 120.400 -1.000 0.000 2.032 71 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 71 K C 2.562 179.049 176.600 -0.189 0.000 1.048 71 K CA 1.561 57.441 56.287 -0.679 0.000 0.927 71 K CB -0.254 32.160 32.500 -0.143 0.000 0.712 71 K HN 0.305 nan 8.250 nan 0.000 0.441 72 R N 0.470 120.930 120.500 -0.067 0.000 2.115 72 R HA -0.037 4.303 4.340 -0.001 0.000 0.230 72 R C 2.425 178.911 176.300 0.310 0.000 1.111 72 R CA 0.898 57.078 56.100 0.133 0.000 0.976 72 R CB -0.075 30.247 30.300 0.037 0.000 0.870 72 R HN 0.187 nan 8.270 nan 0.000 0.445 73 L N -0.435 120.880 121.223 0.152 0.000 2.109 73 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 73 L C 2.252 179.191 176.870 0.115 0.000 1.086 73 L CA 0.579 55.524 54.840 0.174 0.000 0.760 73 L CB -0.178 41.949 42.059 0.112 0.000 0.910 73 L HN 0.065 nan 8.230 nan 0.000 0.437 74 V N -0.766 119.163 119.914 0.025 0.000 2.427 74 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 74 V C 2.239 178.420 176.094 0.145 0.000 1.051 74 V CA 1.713 64.052 62.300 0.064 0.000 1.048 74 V CB -0.603 31.243 31.823 0.038 0.000 0.666 74 V HN 0.432 nan 8.190 nan 0.000 0.456 75 Y N 1.668 122.016 120.300 0.080 0.000 2.053 75 Y HA -0.330 4.220 4.550 -0.001 0.000 0.277 75 Y C 2.744 178.711 175.900 0.111 0.000 1.159 75 Y CA 2.441 60.608 58.100 0.111 0.000 1.125 75 Y CB -0.508 38.032 38.460 0.133 0.000 0.969 75 Y HN 0.106 nan 8.280 nan 0.000 0.492 76 R N -1.116 119.316 120.500 -0.114 0.000 2.096 76 R HA -0.276 4.064 4.340 -0.001 0.000 0.240 76 R C 2.361 178.509 176.300 -0.254 0.000 1.139 76 R CA 2.056 57.967 56.100 -0.314 0.000 0.952 76 R CB -0.749 29.401 30.300 -0.250 0.000 0.854 76 R HN 0.655 nan 8.270 nan 0.000 0.436 77 H N 0.361 119.323 119.070 -0.180 0.000 2.267 77 H HA -0.104 4.451 4.556 -0.001 0.000 0.297 77 H C 1.889 177.148 175.328 -0.114 0.000 1.080 77 H CA 2.263 58.228 56.048 -0.138 0.000 1.278 77 H CB 0.080 29.801 29.762 -0.068 0.000 1.365 77 H HN 0.243 nan 8.280 nan 0.000 0.489 78 E N 0.257 120.522 120.200 0.108 0.000 2.097 78 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 78 E C 2.402 178.962 176.600 -0.067 0.000 1.000 78 E CA 1.146 57.585 56.400 0.064 0.000 0.804 78 E CB -0.574 29.178 29.700 0.086 0.000 0.740 78 E HN 0.427 nan 8.360 nan 0.000 0.454 79 L N 1.030 122.128 121.223 -0.210 0.000 1.989 79 L HA -0.164 4.176 4.340 -0.001 0.000 0.211 79 L C 2.350 179.150 176.870 -0.116 0.000 1.071 79 L CA 1.530 56.232 54.840 -0.230 0.000 0.749 79 L CB -0.664 41.089 42.059 -0.510 0.000 0.890 79 L HN 0.062 nan 8.230 nan 0.000 0.431 80 L N -0.707 120.417 121.223 -0.165 0.000 2.042 80 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 80 L C 2.576 179.416 176.870 -0.049 0.000 1.076 80 L CA 1.615 56.413 54.840 -0.069 0.000 0.749 80 L CB -0.685 41.262 42.059 -0.186 0.000 0.893 80 L HN 0.382 nan 8.230 nan 0.000 0.432 81 E N -0.229 119.886 120.200 -0.143 0.000 2.038 81 E HA -0.333 4.016 4.350 -0.001 0.000 0.195 81 E C 2.171 178.738 176.600 -0.055 0.000 1.000 81 E CA 1.631 57.966 56.400 -0.108 0.000 0.803 81 E CB -0.131 29.532 29.700 -0.062 0.000 0.750 81 E HN 0.446 nan 8.360 nan 0.000 0.448 82 Q N 0.050 119.843 119.800 -0.013 0.000 2.077 82 Q HA -0.248 4.091 4.340 -0.001 0.000 0.206 82 Q C 2.101 178.124 176.000 0.038 0.000 0.989 82 Q CA 1.899 57.713 55.803 0.018 0.000 0.853 82 Q CB -0.265 28.498 28.738 0.042 0.000 0.907 82 Q HN 0.270 nan 8.270 nan 0.000 0.418 83 F N 0.877 120.775 119.950 -0.088 0.000 2.046 83 F HA -0.237 4.290 4.527 -0.001 0.000 0.297 83 F C 1.712 177.439 175.800 -0.121 0.000 1.123 83 F CA 1.732 59.674 58.000 -0.097 0.000 1.199 83 F CB -0.706 38.233 39.000 -0.103 0.000 0.972 83 F HN 0.097 nan 8.300 nan 0.000 0.474 84 L N 0.041 120.895 121.223 -0.615 0.000 2.042 84 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 84 L C 2.812 179.444 176.870 -0.396 0.000 1.076 84 L CA 1.798 56.231 54.840 -0.677 0.000 0.749 84 L CB -0.754 41.059 42.059 -0.410 0.000 0.893 84 L HN 0.171 nan 8.230 nan 0.000 0.432 85 R N 0.689 121.049 120.500 -0.235 0.000 2.083 85 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 85 R C 2.330 178.531 176.300 -0.164 0.000 1.137 85 R CA 1.613 57.621 56.100 -0.154 0.000 0.951 85 R CB -0.248 30.002 30.300 -0.083 0.000 0.851 85 R HN 0.278 nan 8.270 nan 0.000 0.434 86 I N 1.274 121.749 120.570 -0.159 0.000 2.264 86 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 86 I C 1.903 177.848 176.117 -0.286 0.000 1.111 86 I CA 1.263 62.466 61.300 -0.160 0.000 1.382 86 I CB -0.222 37.726 38.000 -0.086 0.000 1.060 86 I HN 0.337 nan 8.210 nan 0.000 0.418 87 I N -1.129 119.209 120.570 -0.387 0.000 3.749 87 I HA 0.350 4.519 4.170 -0.001 0.000 0.314 87 I C 1.127 177.075 176.117 -0.281 0.000 1.267 87 I CA 0.294 61.353 61.300 -0.401 0.000 1.169 87 I CB -0.626 37.086 38.000 -0.479 0.000 1.009 87 I HN 0.205 nan 8.210 nan 0.000 0.444 88 G N 1.462 110.126 108.800 -0.227 0.000 2.256 88 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.272 88 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.272 88 G C -0.059 174.750 174.900 -0.152 0.000 1.076 88 G CA 0.113 45.118 45.100 -0.158 0.000 0.882 88 G HN 0.323 nan 8.290 nan 0.000 0.497 89 V N 0.276 120.081 119.914 -0.182 0.000 2.498 89 V HA 0.279 4.398 4.120 -0.001 0.000 0.279 89 V C 0.769 176.796 176.094 -0.111 0.000 1.048 89 V CA -0.597 61.609 62.300 -0.157 0.000 0.967 89 V CB 1.263 32.967 31.823 -0.198 0.000 0.988 89 V HN 0.437 nan 8.190 nan 0.000 0.473 90 D N 3.286 123.635 120.400 -0.085 0.000 2.531 90 D HA -0.005 4.634 4.640 -0.001 0.000 0.239 90 D C 1.065 177.333 176.300 -0.054 0.000 1.144 90 D CA 0.303 54.267 54.000 -0.061 0.000 0.869 90 D CB 0.650 41.420 40.800 -0.049 0.000 1.160 90 D HN 0.692 nan 8.370 nan 0.000 0.484 91 E N 2.358 122.532 120.200 -0.043 0.000 2.086 91 E HA -0.295 4.055 4.350 -0.001 0.000 0.200 91 E C 1.696 178.289 176.600 -0.012 0.000 1.012 91 E CA 1.430 57.813 56.400 -0.029 0.000 0.812 91 E CB -0.020 29.666 29.700 -0.022 0.000 0.743 91 E HN 0.655 nan 8.360 nan 0.000 0.453 92 E N 0.474 120.667 120.200 -0.012 0.000 2.463 92 E HA -0.226 4.123 4.350 -0.001 0.000 0.201 92 E C 1.050 177.656 176.600 0.010 0.000 1.045 92 E CA 1.081 57.482 56.400 0.001 0.000 0.872 92 E CB -0.068 29.629 29.700 -0.005 0.000 0.797 92 E HN 0.298 nan 8.360 nan 0.000 0.538 93 K N -0.201 120.193 120.400 -0.009 0.000 2.370 93 K HA 0.169 4.489 4.320 -0.001 0.000 0.194 93 K C 2.012 178.593 176.600 -0.031 0.000 1.070 93 K CA -0.134 56.140 56.287 -0.022 0.000 0.998 93 K CB 0.387 32.859 32.500 -0.048 0.000 0.911 93 K HN 0.026 nan 8.250 nan 0.000 0.533 94 I N 1.025 121.578 120.570 -0.027 0.000 2.208 94 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 94 I C 2.272 178.371 176.117 -0.029 0.000 1.097 94 I CA 1.696 62.966 61.300 -0.050 0.000 1.363 94 I CB -1.025 36.951 38.000 -0.039 0.000 1.051 94 I HN 0.146 nan 8.210 nan 0.000 0.413 95 Y N 2.667 122.933 120.300 -0.057 0.000 2.128 95 Y HA -0.241 4.308 4.550 -0.001 0.000 0.284 95 Y C 2.519 178.397 175.900 -0.036 0.000 1.154 95 Y CA 1.748 59.833 58.100 -0.025 0.000 1.149 95 Y CB -0.395 38.070 38.460 0.009 0.000 0.976 95 Y HN 0.243 nan 8.280 nan 0.000 0.505 96 N N 0.239 118.869 118.700 -0.117 0.000 2.106 96 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 96 N C 1.433 176.821 175.510 -0.204 0.000 1.029 96 N CA 1.579 54.524 53.050 -0.175 0.000 0.848 96 N CB -0.611 37.842 38.487 -0.057 0.000 1.007 96 N HN 0.383 nan 8.380 nan 0.000 0.423 97 D N 0.844 121.148 120.400 -0.160 0.000 2.133 97 D HA -0.101 4.538 4.640 -0.001 0.000 0.195 97 D C 2.108 178.281 176.300 -0.211 0.000 0.997 97 D CA 0.612 54.513 54.000 -0.164 0.000 0.840 97 D CB -0.292 40.422 40.800 -0.143 0.000 0.947 97 D HN 0.003 nan 8.370 nan 0.000 0.452 98 V N 1.143 120.895 119.914 -0.270 0.000 2.270 98 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 98 V C 2.292 178.158 176.094 -0.379 0.000 1.043 98 V CA 1.388 63.476 62.300 -0.353 0.000 1.014 98 V CB -0.330 31.194 31.823 -0.499 0.000 0.645 98 V HN 0.145 nan 8.190 nan 0.000 0.447 99 E N 0.460 120.402 120.200 -0.430 0.000 2.265 99 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 99 E C 2.132 178.587 176.600 -0.241 0.000 0.996 99 E CA 1.311 57.499 56.400 -0.353 0.000 0.832 99 E CB -0.329 29.067 29.700 -0.506 0.000 0.756 99 E HN 0.643 nan 8.360 nan 0.000 0.491 100 G N 0.734 109.396 108.800 -0.230 0.000 2.838 100 G HA2 0.040 3.999 3.960 -0.001 0.000 0.210 100 G HA3 0.040 3.999 3.960 -0.001 0.000 0.210 100 G C 1.556 176.327 174.900 -0.215 0.000 1.153 100 G CA 0.272 45.261 45.100 -0.186 0.000 0.778 100 G HN 0.359 nan 8.290 nan 0.000 0.539 101 I N -2.426 118.025 120.570 -0.198 0.000 4.471 101 I HA 0.289 4.459 4.170 -0.001 0.000 0.326 101 I C 2.031 178.073 176.117 -0.124 0.000 1.300 101 I CA 0.477 61.684 61.300 -0.155 0.000 1.237 101 I CB 0.010 37.926 38.000 -0.140 0.000 1.195 101 I HN 0.151 nan 8.210 nan 0.000 0.427 102 E N 1.394 121.449 120.200 -0.242 0.000 2.233 102 E HA -0.272 4.078 4.350 -0.001 0.000 0.199 102 E C 1.133 177.566 176.600 -0.279 0.000 1.004 102 E CA 1.730 57.934 56.400 -0.327 0.000 0.819 102 E CB -0.663 28.783 29.700 -0.423 0.000 0.738 102 E HN 0.628 nan 8.360 nan 0.000 0.478 103 H N -0.761 118.331 119.070 0.036 0.000 2.551 103 H HA 0.161 4.716 4.556 -0.001 0.000 0.271 103 H C 0.280 175.587 175.328 -0.034 0.000 0.984 103 H CA 0.470 56.525 56.048 0.012 0.000 1.164 103 H CB 0.309 30.084 29.762 0.022 0.000 1.437 103 H HN 0.354 nan 8.280 nan 0.000 0.550 104 H N -0.284 118.777 119.070 -0.014 0.000 2.512 104 H HA 0.357 4.913 4.556 -0.001 0.000 0.276 104 H C -0.169 175.119 175.328 -0.067 0.000 1.126 104 H CA -0.004 56.029 56.048 -0.025 0.000 1.060 104 H CB 0.677 30.424 29.762 -0.024 0.000 1.646 104 H HN 0.038 nan 8.280 nan 0.000 0.571 105 L N 1.261 122.468 121.223 -0.027 0.000 2.356 105 L HA 0.347 4.687 4.340 -0.001 0.000 0.277 105 L C 0.166 176.933 176.870 -0.171 0.000 0.996 105 L CA -1.033 53.745 54.840 -0.103 0.000 0.822 105 L CB 1.853 43.813 42.059 -0.165 0.000 1.256 105 L HN 0.171 nan 8.230 nan 0.000 0.413 106 S N 0.575 116.219 115.700 -0.094 0.000 2.573 106 S HA 0.045 4.514 4.470 -0.001 0.000 0.277 106 S C 0.645 175.183 174.600 -0.105 0.000 1.346 106 S CA -0.250 57.924 58.200 -0.042 0.000 1.034 106 S CB 0.545 63.760 63.200 0.026 0.000 0.879 106 S HN 0.594 nan 8.310 nan 0.000 0.528 107 W N 1.770 123.080 121.300 0.015 0.000 2.374 107 W HA -0.063 4.596 4.660 -0.000 0.000 0.288 107 W C 2.525 179.052 176.519 0.013 0.000 1.218 107 W CA 1.240 58.599 57.345 0.024 0.000 1.245 107 W CB -0.910 28.571 29.460 0.034 0.000 1.126 107 W HN 0.895 nan 8.180 nan 0.000 0.545 108 N N -0.287 118.519 118.700 0.176 0.000 2.094 108 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 108 N C 1.683 177.211 175.510 0.030 0.000 1.023 108 N CA 2.289 55.397 53.050 0.096 0.000 0.857 108 N CB -0.507 38.019 38.487 0.065 0.000 1.013 108 N HN -0.091 nan 8.380 nan 0.000 0.426 109 S N -0.480 115.208 115.700 -0.020 0.000 2.371 109 S HA 0.060 4.530 4.470 -0.001 0.000 0.224 109 S C 1.764 176.294 174.600 -0.117 0.000 1.029 109 S CA 0.491 58.644 58.200 -0.079 0.000 0.978 109 S CB -0.148 62.991 63.200 -0.101 0.000 0.833 109 S HN 0.303 nan 8.310 nan 0.000 0.466 110 I N 2.437 122.930 120.570 -0.127 0.000 2.163 110 I HA -0.172 3.997 4.170 -0.001 0.000 0.243 110 I C 1.963 178.075 176.117 -0.008 0.000 1.085 110 I CA 1.438 62.653 61.300 -0.141 0.000 1.347 110 I CB -1.523 36.350 38.000 -0.212 0.000 1.044 110 I HN 0.227 nan 8.210 nan 0.000 0.408 111 D N 0.655 121.108 120.400 0.089 0.000 2.104 111 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 111 D C 2.326 178.649 176.300 0.039 0.000 0.994 111 D CA 1.086 55.155 54.000 0.115 0.000 0.830 111 D CB -0.193 40.682 40.800 0.125 0.000 0.959 111 D HN 0.221 nan 8.370 nan 0.000 0.452 112 R N 0.409 120.903 120.500 -0.010 0.000 2.075 112 R HA 0.029 4.368 4.340 -0.001 0.000 0.232 112 R C 2.608 178.843 176.300 -0.107 0.000 1.126 112 R CA 0.307 56.379 56.100 -0.046 0.000 0.963 112 R CB -0.848 29.416 30.300 -0.060 0.000 0.858 112 R HN 0.336 nan 8.270 nan 0.000 0.435 113 I N 0.069 120.520 120.570 -0.198 0.000 2.361 113 I HA -0.170 4.000 4.170 -0.001 0.000 0.251 113 I C 2.408 178.395 176.117 -0.217 0.000 1.133 113 I CA 1.392 62.461 61.300 -0.385 0.000 1.413 113 I CB -0.634 37.019 38.000 -0.578 0.000 1.073 113 I HN 0.233 nan 8.210 nan 0.000 0.424 114 G N 0.605 109.354 108.800 -0.084 0.000 2.433 114 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 114 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 114 G C 1.296 176.233 174.900 0.062 0.000 1.186 114 G CA 0.813 45.930 45.100 0.028 0.000 0.779 114 G HN 0.268 nan 8.290 nan 0.000 0.543 115 D N 0.218 120.649 120.400 0.051 0.000 2.133 115 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 115 D C 2.420 178.784 176.300 0.108 0.000 0.997 115 D CA 0.818 54.861 54.000 0.072 0.000 0.840 115 D CB -0.294 40.533 40.800 0.045 0.000 0.947 115 D HN 0.223 nan 8.370 nan 0.000 0.452 116 L N 0.927 122.190 121.223 0.067 0.000 1.989 116 L HA -0.186 4.154 4.340 -0.001 0.000 0.211 116 L C 2.392 179.458 176.870 0.327 0.000 1.071 116 L CA 1.417 56.350 54.840 0.155 0.000 0.749 116 L CB -0.648 41.425 42.059 0.024 0.000 0.890 116 L HN -0.122 nan 8.230 nan 0.000 0.431 117 V N -0.153 119.892 119.914 0.218 0.000 2.282 117 V HA -0.395 3.724 4.120 -0.001 0.000 0.249 117 V C 2.610 178.862 176.094 0.265 0.000 1.057 117 V CA 2.223 64.679 62.300 0.259 0.000 1.032 117 V CB -0.907 31.014 31.823 0.163 0.000 0.645 117 V HN 0.708 nan 8.190 nan 0.000 0.447 118 Q N -0.771 119.149 119.800 0.200 0.000 2.061 118 Q HA -0.294 4.045 4.340 -0.001 0.000 0.204 118 Q C 2.280 178.366 176.000 0.143 0.000 0.984 118 Q CA 2.487 58.381 55.803 0.151 0.000 0.846 118 Q CB -0.408 28.402 28.738 0.119 0.000 0.902 118 Q HN 0.756 nan 8.270 nan 0.000 0.421 119 Y N 0.186 120.519 120.300 0.056 0.000 2.069 119 Y HA -0.302 4.248 4.550 -0.001 0.000 0.278 119 Y C 1.610 177.443 175.900 -0.111 0.000 1.175 119 Y CA 2.328 60.395 58.100 -0.055 0.000 1.134 119 Y CB -0.590 37.803 38.460 -0.111 0.000 0.965 119 Y HN 0.173 nan 8.280 nan 0.000 0.498 120 F N 0.261 120.307 119.950 0.159 0.000 2.456 120 F HA -0.060 4.467 4.527 -0.001 0.000 0.298 120 F C 2.112 177.908 175.800 -0.008 0.000 1.104 120 F CA 1.017 59.053 58.000 0.060 0.000 1.435 120 F CB -0.072 39.042 39.000 0.190 0.000 1.078 120 F HN 0.082 nan 8.300 nan 0.000 0.546 121 E N 0.465 120.765 120.200 0.165 0.000 2.478 121 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 121 E C 1.506 178.119 176.600 0.022 0.000 1.045 121 E CA 0.530 56.989 56.400 0.098 0.000 0.868 121 E CB -0.226 29.539 29.700 0.108 0.000 0.885 121 E HN 0.657 nan 8.360 nan 0.000 0.505 122 E N 0.582 120.754 120.200 -0.046 0.000 2.481 122 E HA 0.068 4.418 4.350 -0.001 0.000 0.198 122 E C -0.342 176.197 176.600 -0.101 0.000 1.027 122 E CA -0.032 56.328 56.400 -0.067 0.000 0.900 122 E CB 0.309 29.965 29.700 -0.073 0.000 0.993 122 E HN -0.149 nan 8.360 nan 0.000 0.482 123 D N 0.375 120.700 120.400 -0.126 0.000 2.419 123 D HA 0.048 4.688 4.640 -0.001 0.000 0.219 123 D C -0.278 175.973 176.300 -0.081 0.000 1.349 123 D CA -0.477 53.450 54.000 -0.122 0.000 0.964 123 D CB 1.236 41.920 40.800 -0.194 0.000 1.463 123 D HN -0.168 nan 8.370 nan 0.000 0.573 124 D N 2.452 122.835 120.400 -0.028 0.000 2.309 124 D HA -0.086 4.554 4.640 -0.001 0.000 0.212 124 D C 1.851 178.158 176.300 0.012 0.000 0.968 124 D CA 1.024 55.030 54.000 0.010 0.000 0.882 124 D CB 0.194 41.001 40.800 0.013 0.000 0.918 124 D HN 0.544 nan 8.370 nan 0.000 0.503 125 A N 1.026 123.835 122.820 -0.019 0.000 1.933 125 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 125 A C 2.208 179.797 177.584 0.009 0.000 1.175 125 A CA 1.116 53.147 52.037 -0.010 0.000 0.628 125 A CB -0.334 18.647 19.000 -0.030 0.000 0.814 125 A HN 0.138 nan 8.150 nan 0.000 0.444 126 R N -0.259 120.223 120.500 -0.029 0.000 2.075 126 R HA -0.061 4.279 4.340 -0.001 0.000 0.232 126 R C 2.185 178.637 176.300 0.254 0.000 1.126 126 R CA 1.540 57.643 56.100 0.005 0.000 0.963 126 R CB -0.232 29.877 30.300 -0.318 0.000 0.858 126 R HN 0.492 nan 8.270 nan 0.000 0.435 127 K N 0.769 121.329 120.400 0.266 0.000 2.057 127 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 127 K C 1.990 178.688 176.600 0.163 0.000 1.049 127 K CA 1.351 57.807 56.287 0.282 0.000 0.931 127 K CB -0.048 32.554 32.500 0.171 0.000 0.714 127 K HN 0.140 nan 8.250 nan 0.000 0.440 128 K N 0.962 121.427 120.400 0.108 0.000 2.009 128 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 128 K C 1.809 178.458 176.600 0.082 0.000 1.049 128 K CA 1.837 58.166 56.287 0.071 0.000 0.929 128 K CB -0.187 32.342 32.500 0.047 0.000 0.714 128 K HN 0.088 nan 8.250 nan 0.000 0.440 129 D N 0.964 121.424 120.400 0.100 0.000 2.116 129 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 129 D C 1.824 178.200 176.300 0.127 0.000 0.998 129 D CA 0.847 54.909 54.000 0.103 0.000 0.836 129 D CB -0.315 40.552 40.800 0.110 0.000 0.951 129 D HN 0.003 nan 8.370 nan 0.000 0.449 130 L N 1.051 122.391 121.223 0.196 0.000 1.970 130 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 130 L C 2.071 178.983 176.870 0.070 0.000 1.071 130 L CA 1.902 56.843 54.840 0.167 0.000 0.751 130 L CB -0.699 41.478 42.059 0.197 0.000 0.889 130 L HN -0.190 nan 8.230 nan 0.000 0.432 131 K N -0.098 120.333 120.400 0.052 0.000 2.074 131 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 131 K C 2.300 178.912 176.600 0.019 0.000 1.048 131 K CA 1.834 58.132 56.287 0.018 0.000 0.926 131 K CB -0.656 31.854 32.500 0.017 0.000 0.713 131 K HN 0.701 nan 8.250 nan 0.000 0.444 132 S N 0.102 115.822 115.700 0.032 0.000 2.370 132 S HA -0.192 4.278 4.470 -0.001 0.000 0.226 132 S C 2.074 176.687 174.600 0.021 0.000 1.033 132 S CA 1.532 59.747 58.200 0.026 0.000 1.011 132 S CB -0.720 62.499 63.200 0.032 0.000 0.852 132 S HN 0.343 nan 8.310 nan 0.000 0.457 133 I N 1.914 122.501 120.570 0.029 0.000 2.163 133 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 133 I C 3.110 179.232 176.117 0.008 0.000 1.085 133 I CA 1.992 63.305 61.300 0.022 0.000 1.347 133 I CB -0.558 37.462 38.000 0.032 0.000 1.044 133 I HN 0.474 nan 8.210 nan 0.000 0.408 134 Q N 1.332 121.132 119.800 0.001 0.000 2.152 134 Q HA -0.264 4.076 4.340 -0.001 0.000 0.206 134 Q C 2.100 178.095 176.000 -0.009 0.000 0.985 134 Q CA 1.757 57.552 55.803 -0.012 0.000 0.863 134 Q CB 0.086 28.810 28.738 -0.024 0.000 0.904 134 Q HN 0.457 nan 8.270 nan 0.000 0.422 135 K N 0.295 120.693 120.400 -0.003 0.000 2.001 135 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 135 K C 2.183 178.782 176.600 -0.002 0.000 1.048 135 K CA 1.304 57.589 56.287 -0.003 0.000 0.932 135 K CB -0.169 32.331 32.500 0.001 0.000 0.715 135 K HN 0.081 nan 8.250 nan 0.000 0.437 136 K N 0.833 121.234 120.400 0.002 0.000 2.209 136 K HA -0.129 4.191 4.320 -0.001 0.000 0.204 136 K C 1.732 178.332 176.600 -0.001 0.000 1.048 136 K CA 1.437 57.726 56.287 0.002 0.000 0.940 136 K CB 0.028 32.531 32.500 0.006 0.000 0.729 136 K HN 0.085 nan 8.250 nan 0.000 0.451 137 T N 1.075 115.627 114.554 -0.003 0.000 2.590 137 T HA -0.153 4.197 4.350 -0.001 0.000 0.257 137 T C 0.776 175.470 174.700 -0.009 0.000 1.080 137 T CA 1.576 63.672 62.100 -0.006 0.000 1.180 137 T CB -0.085 68.778 68.868 -0.010 0.000 0.865 137 T HN 0.569 nan 8.240 nan 0.000 0.403 138 E N 0.000 120.193 120.200 -0.012 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 138 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 138 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440