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 1vhr_1_A DATA FIRST_RESID 8 DATA SEQUENCE SVQDLNDLLS DGSGCYSLPS QPCNEVTPRI YVGNASVAQD IPKLQKLGIT DATA SEQUENCE HVLNAAEGRS FMHVNTNANF YKDSGITYLG IKANDTQEFN LSAYFERAAD DATA SEQUENCE FIDQALAQKN GRVLVHCREG YSRSPTLVIA YLMMRQKMDV KSALSIVRQN DATA SEQUENCE REIGPNDGFL AQLCQLNDRL AKEGKLKP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.617 174.600 0.029 0.000 1.055 8 S CA 0.000 58.214 58.200 0.024 0.000 1.107 8 S CB 0.000 63.212 63.200 0.021 0.000 0.593 9 V N 4.298 124.231 119.914 0.032 0.000 2.469 9 V HA -0.122 4.035 4.120 0.063 0.000 0.251 9 V C 2.668 178.786 176.094 0.041 0.000 1.064 9 V CA 2.448 64.769 62.300 0.036 0.000 1.066 9 V CB -0.544 31.299 31.823 0.033 0.000 0.667 9 V HN 0.887 nan 8.190 nan 0.000 0.461 10 Q N 0.052 119.875 119.800 0.038 0.000 2.224 10 Q HA -0.161 4.217 4.340 0.063 0.000 0.203 10 Q C 1.749 177.776 176.000 0.045 0.000 0.970 10 Q CA 1.491 57.322 55.803 0.046 0.000 0.865 10 Q CB -0.346 28.415 28.738 0.038 0.000 0.922 10 Q HN 0.614 nan 8.270 nan 0.000 0.445 11 D N -0.741 119.680 120.400 0.035 0.000 2.312 11 D HA -0.050 4.627 4.640 0.063 0.000 0.211 11 D C 1.458 177.779 176.300 0.036 0.000 0.964 11 D CA 0.523 54.542 54.000 0.030 0.000 0.877 11 D CB 0.278 41.091 40.800 0.022 0.000 0.924 11 D HN 0.333 nan 8.370 nan 0.000 0.515 12 L N 0.467 121.716 121.223 0.042 0.000 2.162 12 L HA -0.011 4.367 4.340 0.063 0.000 0.205 12 L C 1.989 178.903 176.870 0.073 0.000 1.086 12 L CA 0.455 55.322 54.840 0.046 0.000 0.778 12 L CB -0.170 41.913 42.059 0.039 0.000 0.928 12 L HN -0.099 nan 8.230 nan 0.000 0.446 13 N N 0.127 118.885 118.700 0.097 0.000 2.270 13 N HA -0.159 4.618 4.740 0.063 0.000 0.181 13 N C 1.319 176.932 175.510 0.173 0.000 1.016 13 N CA 1.089 54.254 53.050 0.192 0.000 0.870 13 N CB -0.159 38.454 38.487 0.210 0.000 0.979 13 N HN 0.241 nan 8.380 nan 0.000 0.431 14 D N 0.754 121.206 120.400 0.087 0.000 2.178 14 D HA -0.043 4.634 4.640 0.063 0.000 0.201 14 D C 1.919 178.234 176.300 0.026 0.000 0.980 14 D CA 0.426 54.448 54.000 0.038 0.000 0.842 14 D CB -0.037 40.777 40.800 0.025 0.000 0.948 14 D HN 0.267 nan 8.370 nan 0.000 0.472 15 L N -0.178 121.070 121.223 0.042 0.000 2.395 15 L HA 0.008 4.386 4.340 0.063 0.000 0.218 15 L C 2.037 178.934 176.870 0.045 0.000 1.130 15 L CA 0.312 55.171 54.840 0.032 0.000 0.826 15 L CB 0.022 42.098 42.059 0.028 0.000 0.941 15 L HN 0.023 nan 8.230 nan 0.000 0.451 16 L N -1.599 119.680 121.223 0.093 0.000 2.408 16 L HA 0.100 4.477 4.340 0.063 0.000 0.215 16 L C 1.333 178.251 176.870 0.080 0.000 1.081 16 L CA -0.048 54.880 54.840 0.146 0.000 0.840 16 L CB -0.008 42.207 42.059 0.261 0.000 1.002 16 L HN 0.210 nan 8.230 nan 0.000 0.468 17 S N -1.263 114.378 115.700 -0.099 0.000 2.747 17 S HA 0.200 4.707 4.470 0.063 0.000 0.300 17 S C 0.176 174.668 174.600 -0.181 0.000 1.121 17 S CA -0.487 57.491 58.200 -0.371 0.000 0.995 17 S CB 1.355 64.078 63.200 -0.794 0.000 1.113 17 S HN 0.257 nan 8.310 nan 0.000 0.547 18 D N -1.593 118.700 120.400 -0.179 0.000 2.323 18 D HA 0.410 5.088 4.640 0.063 0.000 0.239 18 D C 1.107 177.356 176.300 -0.084 0.000 1.129 18 D CA 0.442 54.382 54.000 -0.099 0.000 0.865 18 D CB -0.168 40.586 40.800 -0.077 0.000 0.913 18 D HN 0.894 nan 8.370 nan 0.000 0.517 19 G N -1.647 107.093 108.800 -0.100 0.000 3.898 19 G HA2 -0.028 3.970 3.960 0.063 0.000 0.196 19 G HA3 -0.028 3.970 3.960 0.063 0.000 0.196 19 G C 0.141 174.997 174.900 -0.072 0.000 1.322 19 G CA 0.008 45.068 45.100 -0.066 0.000 0.942 19 G HN 0.380 nan 8.290 nan 0.000 0.400 20 S N -1.535 114.102 115.700 -0.104 0.000 2.675 20 S HA 0.565 5.072 4.470 0.063 0.000 0.297 20 S C 0.776 175.311 174.600 -0.108 0.000 1.035 20 S CA 1.102 59.248 58.200 -0.090 0.000 0.852 20 S CB 0.901 64.082 63.200 -0.031 0.000 1.051 20 S HN 2.332 nan 8.310 nan 0.000 0.451 21 G N 0.793 109.542 108.800 -0.084 0.000 2.498 21 G HA2 -0.267 3.730 3.960 0.063 0.000 0.229 21 G HA3 -0.267 3.730 3.960 0.063 0.000 0.229 21 G C 0.531 175.406 174.900 -0.042 0.000 1.156 21 G CA 0.302 45.388 45.100 -0.024 0.000 0.680 21 G HN 1.470 nan 8.290 nan 0.000 0.512 22 C N 1.534 120.721 119.300 -0.189 0.000 2.322 22 C HA 0.852 5.349 4.460 0.063 0.000 0.324 22 C C -0.733 174.055 174.990 -0.337 0.000 1.284 22 C CA -1.165 57.771 59.018 -0.135 0.000 1.606 22 C CB -0.239 27.459 27.740 -0.071 0.000 2.251 22 C HN 0.382 nan 8.230 nan 0.000 0.502 23 Y N 4.106 124.450 120.300 0.074 0.000 2.326 23 Y HA 0.388 4.966 4.550 0.046 0.000 0.331 23 Y C 0.851 176.833 175.900 0.136 0.000 0.962 23 Y CA -0.271 57.899 58.100 0.116 0.000 1.167 23 Y CB 1.625 40.188 38.460 0.173 0.000 1.148 23 Y HN 0.674 nan 8.280 nan 0.000 0.463 24 S N 3.609 119.439 115.700 0.217 0.000 2.584 24 S HA 0.384 4.892 4.470 0.063 0.000 0.270 24 S C -0.114 174.633 174.600 0.245 0.000 1.346 24 S CA -0.501 57.799 58.200 0.167 0.000 1.018 24 S CB 0.426 63.693 63.200 0.112 0.000 0.899 24 S HN 0.462 nan 8.310 nan 0.000 0.542 25 L N 2.184 123.473 121.223 0.110 0.000 2.344 25 L HA 0.429 4.807 4.340 0.063 0.000 0.272 25 L C -2.317 174.599 176.870 0.076 0.000 1.035 25 L CA -2.641 52.201 54.840 0.003 0.000 0.807 25 L CB 0.949 42.924 42.059 -0.140 0.000 1.237 25 L HN 0.351 nan 8.230 nan 0.000 0.442 26 P HA -0.047 nan 4.420 nan 0.000 0.260 26 P C 0.137 177.472 177.300 0.058 0.000 1.172 26 P CA 0.242 63.405 63.100 0.105 0.000 0.760 26 P CB 0.496 32.263 31.700 0.112 0.000 0.773 27 S N 1.748 117.484 115.700 0.060 0.000 2.562 27 S HA 0.027 4.535 4.470 0.063 0.000 0.221 27 S C 0.494 175.118 174.600 0.040 0.000 0.975 27 S CA 0.208 58.433 58.200 0.042 0.000 0.918 27 S CB -0.196 63.028 63.200 0.040 0.000 0.772 27 S HN 0.495 nan 8.310 nan 0.000 0.531 28 Q N 0.351 120.181 119.800 0.049 0.000 2.416 28 Q HA 0.345 4.723 4.340 0.063 0.000 0.281 28 Q C -2.434 173.600 176.000 0.056 0.000 1.067 28 Q CA -2.192 53.640 55.803 0.049 0.000 0.809 28 Q CB 2.087 30.857 28.738 0.053 0.000 1.418 28 Q HN -0.007 nan 8.270 nan 0.000 0.411 29 P HA -0.008 nan 4.420 nan 0.000 0.233 29 P C 0.131 177.474 177.300 0.072 0.000 1.167 29 P CA 0.598 63.730 63.100 0.054 0.000 0.770 29 P CB 0.433 32.157 31.700 0.040 0.000 0.837 30 C N -0.309 119.042 119.300 0.086 0.000 3.090 30 C HA 0.598 5.095 4.460 0.063 0.000 0.347 30 C C -1.752 173.317 174.990 0.131 0.000 1.147 30 C CA -0.440 58.649 59.018 0.120 0.000 1.305 30 C CB 0.344 28.157 27.740 0.123 0.000 1.692 30 C HN 0.077 nan 8.230 nan 0.000 0.506 31 N N 2.016 120.800 118.700 0.140 0.000 2.264 31 N HA 0.403 5.181 4.740 0.063 0.000 0.288 31 N C -1.889 173.631 175.510 0.017 0.000 1.094 31 N CA -0.542 52.558 53.050 0.082 0.000 0.817 31 N CB 1.842 40.356 38.487 0.044 0.000 1.604 31 N HN 0.795 nan 8.380 nan 0.000 0.473 32 E N 1.379 121.485 120.200 -0.156 0.000 2.089 32 E HA 0.161 4.549 4.350 0.063 0.000 0.284 32 E C 0.657 177.121 176.600 -0.228 0.000 1.023 32 E CA -0.460 55.651 56.400 -0.480 0.000 0.819 32 E CB 0.703 29.969 29.700 -0.724 0.000 1.076 32 E HN 0.567 nan 8.360 nan 0.000 0.396 33 V N 1.194 121.010 119.914 -0.163 0.000 2.878 33 V HA 0.132 4.290 4.120 0.063 0.000 0.250 33 V C 0.616 176.662 176.094 -0.079 0.000 1.075 33 V CA 1.068 63.318 62.300 -0.084 0.000 1.096 33 V CB -0.145 31.655 31.823 -0.039 0.000 0.724 33 V HN 0.643 nan 8.190 nan 0.000 0.467 34 T N -3.599 110.892 114.554 -0.104 0.000 2.889 34 T HA 0.560 4.948 4.350 0.063 0.000 0.315 34 T C -3.411 171.222 174.700 -0.113 0.000 1.291 34 T CA -1.829 60.228 62.100 -0.072 0.000 1.028 34 T CB 1.418 70.274 68.868 -0.019 0.000 1.235 34 T HN 0.037 nan 8.240 nan 0.000 0.491 35 P HA 0.107 nan 4.420 nan 0.000 0.257 35 P C 0.373 177.627 177.300 -0.078 0.000 1.162 35 P CA 0.470 63.518 63.100 -0.086 0.000 0.762 35 P CB -0.021 31.654 31.700 -0.042 0.000 0.753 36 R N 0.757 121.200 120.500 -0.097 0.000 3.954 36 R HA -0.185 4.193 4.340 0.063 0.000 0.422 36 R C -0.172 176.151 176.300 0.039 0.000 1.091 36 R CA 0.664 56.773 56.100 0.014 0.000 1.168 36 R CB -2.252 28.063 30.300 0.026 0.000 1.752 36 R HN 0.476 nan 8.270 nan 0.000 0.547 37 I N 1.303 121.818 120.570 -0.092 0.000 2.382 37 I HA 0.314 4.521 4.170 0.063 0.000 0.285 37 I C -0.332 175.742 176.117 -0.071 0.000 1.007 37 I CA -0.786 60.497 61.300 -0.029 0.000 1.142 37 I CB 0.884 38.836 38.000 -0.080 0.000 1.289 37 I HN -0.126 nan 8.210 nan 0.000 0.453 38 Y N 5.094 125.388 120.300 -0.009 0.000 2.387 38 Y HA 0.566 5.154 4.550 0.063 0.000 0.336 38 Y C 0.060 175.975 175.900 0.026 0.000 1.067 38 Y CA -0.960 57.148 58.100 0.014 0.000 1.114 38 Y CB 1.813 40.289 38.460 0.025 0.000 1.208 38 Y HN 0.138 nan 8.280 nan 0.000 0.458 39 V N 2.764 122.785 119.914 0.179 0.000 2.409 39 V HA 0.861 5.019 4.120 0.063 0.000 0.291 39 V C 0.157 176.341 176.094 0.149 0.000 1.020 39 V CA -0.388 61.991 62.300 0.132 0.000 0.848 39 V CB 1.117 32.986 31.823 0.076 0.000 0.990 39 V HN 0.974 nan 8.190 nan 0.000 0.430 40 G N 3.839 112.735 108.800 0.160 0.000 2.921 40 G HA2 0.624 4.622 3.960 0.063 0.000 0.291 40 G HA3 0.624 4.622 3.960 0.063 0.000 0.291 40 G C -1.074 173.913 174.900 0.146 0.000 1.370 40 G CA -0.685 44.498 45.100 0.138 0.000 0.847 40 G HN 0.713 nan 8.290 nan 0.000 0.532 41 N N -1.761 116.997 118.700 0.098 0.000 2.813 41 N HA 0.578 5.355 4.740 0.063 0.000 0.320 41 N C 1.350 176.880 175.510 0.034 0.000 1.315 41 N CA 0.149 53.252 53.050 0.090 0.000 0.871 41 N CB 0.883 39.406 38.487 0.060 0.000 1.241 41 N HN 0.663 nan 8.380 nan 0.000 0.602 42 A N -0.229 122.614 122.820 0.038 0.000 1.940 42 A HA -0.165 4.193 4.320 0.063 0.000 0.219 42 A C 2.040 179.588 177.584 -0.061 0.000 1.176 42 A CA 2.577 54.608 52.037 -0.010 0.000 0.631 42 A CB -1.425 17.583 19.000 0.013 0.000 0.814 42 A HN 0.841 nan 8.150 nan 0.000 0.446 43 S N -1.185 114.498 115.700 -0.029 0.000 2.446 43 S HA 0.007 4.514 4.470 0.063 0.000 0.225 43 S C 1.635 176.223 174.600 -0.020 0.000 1.016 43 S CA 1.020 59.208 58.200 -0.021 0.000 0.943 43 S CB -0.340 62.860 63.200 -0.001 0.000 0.786 43 S HN 0.193 nan 8.310 nan 0.000 0.508 44 V N 2.073 121.970 119.914 -0.029 0.000 2.591 44 V HA 0.058 4.216 4.120 0.063 0.000 0.249 44 V C 3.040 179.110 176.094 -0.040 0.000 1.053 44 V CA 1.391 63.679 62.300 -0.019 0.000 1.068 44 V CB -1.079 30.741 31.823 -0.004 0.000 0.689 44 V HN 0.645 nan 8.190 nan 0.000 0.462 45 A N -0.762 121.965 122.820 -0.154 0.000 1.972 45 A HA -0.228 4.130 4.320 0.063 0.000 0.219 45 A C 2.011 179.613 177.584 0.031 0.000 1.169 45 A CA 1.469 53.374 52.037 -0.220 0.000 0.635 45 A CB -0.302 18.182 19.000 -0.861 0.000 0.810 45 A HN 0.642 nan 8.150 nan 0.000 0.446 46 Q N -0.864 118.927 119.800 -0.014 0.000 2.280 46 Q HA 0.043 4.421 4.340 0.063 0.000 0.201 46 Q C -0.481 175.628 176.000 0.181 0.000 0.890 46 Q CA -0.032 55.814 55.803 0.073 0.000 0.947 46 Q CB 0.354 29.056 28.738 -0.059 0.000 1.081 46 Q HN 0.437 nan 8.270 nan 0.000 0.502 47 D N 0.731 121.201 120.400 0.117 0.000 2.557 47 D HA 0.165 4.842 4.640 0.063 0.000 0.236 47 D C 0.752 177.106 176.300 0.089 0.000 1.154 47 D CA -0.213 53.836 54.000 0.082 0.000 0.985 47 D CB 0.034 40.860 40.800 0.043 0.000 1.010 47 D HN 0.114 nan 8.370 nan 0.000 0.516 48 I N 2.343 122.967 120.570 0.091 0.000 2.194 48 I HA -0.208 4.000 4.170 0.063 0.000 0.246 48 I C -0.677 175.460 176.117 0.033 0.000 1.093 48 I CA 1.030 62.373 61.300 0.071 0.000 1.355 48 I CB -0.895 37.081 38.000 -0.039 0.000 1.046 48 I HN 0.285 nan 8.210 nan 0.000 0.413 49 P HA -0.174 nan 4.420 nan 0.000 0.220 49 P C 1.437 178.741 177.300 0.006 0.000 1.148 49 P CA 1.291 64.392 63.100 0.002 0.000 0.803 49 P CB 0.028 31.725 31.700 -0.005 0.000 0.782 50 K N -0.189 120.218 120.400 0.012 0.000 2.167 50 K HA -0.003 4.355 4.320 0.063 0.000 0.203 50 K C 1.868 178.460 176.600 -0.014 0.000 1.052 50 K CA 0.774 57.062 56.287 0.002 0.000 0.956 50 K CB -0.621 31.883 32.500 0.006 0.000 0.735 50 K HN 0.024 nan 8.250 nan 0.000 0.451 51 L N 0.682 121.906 121.223 0.002 0.000 2.056 51 L HA -0.190 4.187 4.340 0.063 0.000 0.207 51 L C 2.542 179.396 176.870 -0.026 0.000 1.078 51 L CA 1.414 56.244 54.840 -0.017 0.000 0.749 51 L CB -0.457 41.633 42.059 0.050 0.000 0.901 51 L HN 0.331 nan 8.230 nan 0.000 0.433 52 Q N 0.000 119.799 119.800 -0.002 0.000 2.046 52 Q HA -0.245 4.133 4.340 0.063 0.000 0.200 52 Q C 2.246 178.238 176.000 -0.012 0.000 0.975 52 Q CA 1.501 57.302 55.803 -0.004 0.000 0.836 52 Q CB -0.115 28.624 28.738 0.002 0.000 0.896 52 Q HN 0.344 nan 8.270 nan 0.000 0.428 53 K N 1.028 121.421 120.400 -0.012 0.000 2.074 53 K HA -0.175 4.183 4.320 0.063 0.000 0.209 53 K C 1.809 178.400 176.600 -0.016 0.000 1.048 53 K CA 1.198 57.480 56.287 -0.009 0.000 0.926 53 K CB -0.085 32.412 32.500 -0.005 0.000 0.713 53 K HN 0.189 nan 8.250 nan 0.000 0.444 54 L N -0.347 120.849 121.223 -0.045 0.000 2.478 54 L HA 0.061 4.438 4.340 0.063 0.000 0.223 54 L C 1.152 177.981 176.870 -0.068 0.000 1.140 54 L CA 0.603 55.397 54.840 -0.076 0.000 0.842 54 L CB -0.154 41.785 42.059 -0.200 0.000 0.953 54 L HN 0.604 nan 8.230 nan 0.000 0.452 55 G N 0.781 109.553 108.800 -0.047 0.000 2.182 55 G HA2 -0.231 3.767 3.960 0.063 0.000 0.248 55 G HA3 -0.231 3.767 3.960 0.063 0.000 0.248 55 G C 0.196 175.078 174.900 -0.031 0.000 1.042 55 G CA -0.453 44.633 45.100 -0.022 0.000 0.775 55 G HN 0.150 nan 8.290 nan 0.000 0.501 56 I N 1.685 122.214 120.570 -0.068 0.000 2.533 56 I HA 0.154 4.361 4.170 0.063 0.000 0.284 56 I C 1.875 177.993 176.117 0.001 0.000 1.109 56 I CA 1.192 62.456 61.300 -0.060 0.000 1.412 56 I CB 0.728 38.665 38.000 -0.104 0.000 1.396 56 I HN 0.350 nan 8.210 nan 0.000 0.543 57 T N 2.206 116.795 114.554 0.059 0.000 3.023 57 T HA 0.118 4.506 4.350 0.063 0.000 0.249 57 T C 0.426 175.100 174.700 -0.044 0.000 1.050 57 T CA 0.328 62.465 62.100 0.062 0.000 1.088 57 T CB 0.059 69.028 68.868 0.168 0.000 0.946 57 T HN 0.569 nan 8.240 nan 0.000 0.480 58 H N -0.298 118.737 119.070 -0.057 0.000 2.679 58 H HA 0.741 5.334 4.556 0.062 0.000 0.360 58 H C -1.400 173.959 175.328 0.053 0.000 1.105 58 H CA -0.841 55.196 56.048 -0.018 0.000 1.196 58 H CB 2.156 31.776 29.762 -0.236 0.000 1.636 58 H HN 0.016 nan 8.280 nan 0.000 0.531 59 V N 3.451 123.472 119.914 0.179 0.000 2.444 59 V HA 0.202 4.359 4.120 0.063 0.000 0.294 59 V C -0.973 175.119 176.094 -0.003 0.000 1.022 59 V CA -0.742 61.597 62.300 0.067 0.000 0.850 59 V CB 1.764 33.471 31.823 -0.193 0.000 0.992 59 V HN 0.471 nan 8.190 nan 0.000 0.426 60 L N 5.593 126.817 121.223 0.002 0.000 2.277 60 L HA 0.576 4.954 4.340 0.063 0.000 0.284 60 L C -0.154 176.505 176.870 -0.351 0.000 1.028 60 L CA -0.212 54.446 54.840 -0.304 0.000 0.835 60 L CB 0.963 42.937 42.059 -0.141 0.000 1.215 60 L HN 0.634 nan 8.230 nan 0.000 0.425 61 N N 4.106 122.514 118.700 -0.486 0.000 2.439 61 N HA 0.313 5.091 4.740 0.063 0.000 0.243 61 N C 0.355 175.596 175.510 -0.448 0.000 1.088 61 N CA 0.350 53.073 53.050 -0.546 0.000 0.940 61 N CB 1.493 39.955 38.487 -0.040 0.000 1.180 61 N HN 0.689 nan 8.380 nan 0.000 0.505 62 A N 2.706 125.247 122.820 -0.466 0.000 2.337 62 A HA 0.447 4.805 4.320 0.063 0.000 0.227 62 A C 0.843 178.265 177.584 -0.270 0.000 1.259 62 A CA 0.223 52.059 52.037 -0.335 0.000 0.870 62 A CB -0.078 18.755 19.000 -0.279 0.000 0.927 62 A HN 0.643 nan 8.150 nan 0.000 0.497 63 A N -0.081 122.612 122.820 -0.212 0.000 2.806 63 A HA 0.404 4.761 4.320 0.063 0.000 0.266 63 A C -0.031 177.599 177.584 0.077 0.000 0.926 63 A CA -0.269 51.727 52.037 -0.068 0.000 1.068 63 A CB -0.208 18.729 19.000 -0.104 0.000 1.189 63 A HN 0.427 nan 8.150 nan 0.000 0.481 64 E N 0.682 120.885 120.200 0.005 0.000 2.376 64 E HA 0.455 4.843 4.350 0.063 0.000 0.266 64 E C 0.450 177.017 176.600 -0.056 0.000 1.009 64 E CA 0.822 57.238 56.400 0.027 0.000 0.902 64 E CB 0.564 30.280 29.700 0.027 0.000 0.972 64 E HN 0.691 nan 8.360 nan 0.000 0.439 65 G N 3.240 112.000 108.800 -0.066 0.000 2.313 65 G HA2 0.047 4.044 3.960 0.063 0.000 0.296 65 G HA3 0.047 4.044 3.960 0.063 0.000 0.296 65 G C -0.434 174.414 174.900 -0.086 0.000 1.356 65 G CA -0.851 44.103 45.100 -0.244 0.000 0.833 65 G HN 0.489 nan 8.290 nan 0.000 0.552 66 R N -0.268 120.172 120.500 -0.101 0.000 2.466 66 R HA 0.297 4.674 4.340 0.063 0.000 0.279 66 R C 1.072 177.407 176.300 0.057 0.000 0.976 66 R CA 0.510 56.604 56.100 -0.010 0.000 1.081 66 R CB 0.658 30.950 30.300 -0.015 0.000 1.215 66 R HN 0.580 nan 8.270 nan 0.000 0.546 67 S N -0.309 115.467 115.700 0.126 0.000 2.766 67 S HA 0.171 4.679 4.470 0.063 0.000 0.307 67 S C 0.828 175.549 174.600 0.203 0.000 1.121 67 S CA -0.883 57.447 58.200 0.217 0.000 0.980 67 S CB 0.754 64.121 63.200 0.278 0.000 1.159 67 S HN 0.243 nan 8.310 nan 0.000 0.546 68 F N -0.007 119.981 119.950 0.062 0.000 2.641 68 F HA 0.381 4.946 4.527 0.063 0.000 0.298 68 F C 1.184 176.974 175.800 -0.016 0.000 1.146 68 F CA 0.356 58.368 58.000 0.020 0.000 1.464 68 F CB -0.356 38.649 39.000 0.007 0.000 1.101 68 F HN 0.280 nan 8.300 nan 0.000 0.585 69 M N 0.329 119.505 119.600 -0.707 0.000 2.405 69 M HA 0.264 4.781 4.480 0.063 0.000 0.292 69 M C -0.943 174.937 176.300 -0.700 0.000 1.111 69 M CA 0.130 54.963 55.300 -0.778 0.000 0.979 69 M CB -1.186 30.862 32.600 -0.921 0.000 1.426 69 M HN 0.214 nan 8.290 nan 0.000 0.509 70 H N -1.819 117.148 119.070 -0.172 0.000 2.949 70 H HA 0.652 5.247 4.556 0.065 0.000 0.356 70 H C -0.827 174.472 175.328 -0.049 0.000 1.212 70 H CA -0.729 55.258 56.048 -0.102 0.000 1.136 70 H CB 2.073 31.781 29.762 -0.090 0.000 1.869 70 H HN -0.214 nan 8.280 nan 0.000 0.556 71 V N 1.362 121.348 119.914 0.119 0.000 2.350 71 V HA 0.153 4.310 4.120 0.063 0.000 0.285 71 V C 0.201 176.323 176.094 0.046 0.000 1.014 71 V CA -0.785 61.560 62.300 0.076 0.000 0.831 71 V CB 1.187 33.099 31.823 0.148 0.000 1.000 71 V HN 0.778 nan 8.190 nan 0.000 0.433 72 N N 3.960 122.652 118.700 -0.013 0.000 3.193 72 N HA 0.075 4.852 4.740 0.063 0.000 0.312 72 N C 0.192 175.621 175.510 -0.135 0.000 1.261 72 N CA -0.146 52.875 53.050 -0.047 0.000 1.208 72 N CB 0.276 38.741 38.487 -0.036 0.000 1.471 72 N HN 0.877 nan 8.380 nan 0.000 0.548 73 T N -0.953 113.526 114.554 -0.126 0.000 2.949 73 T HA 0.585 4.973 4.350 0.063 0.000 0.287 73 T C -0.397 174.203 174.700 -0.165 0.000 1.034 73 T CA -0.900 61.039 62.100 -0.267 0.000 1.018 73 T CB 1.779 70.471 68.868 -0.294 0.000 1.135 73 T HN 0.443 nan 8.240 nan 0.000 0.532 74 N N -1.236 117.268 118.700 -0.327 0.000 2.934 74 N HA 0.564 5.341 4.740 0.063 0.000 0.253 74 N C 0.828 175.953 175.510 -0.642 0.000 1.466 74 N CA -0.573 52.220 53.050 -0.428 0.000 0.858 74 N CB 0.591 39.005 38.487 -0.122 0.000 1.459 74 N HN 0.703 nan 8.380 nan 0.000 0.532 75 A N 0.158 122.707 122.820 -0.451 0.000 1.986 75 A HA -0.238 4.120 4.320 0.063 0.000 0.220 75 A C 1.298 178.883 177.584 0.002 0.000 1.171 75 A CA 2.028 53.999 52.037 -0.110 0.000 0.640 75 A CB -1.337 17.739 19.000 0.127 0.000 0.811 75 A HN 0.774 nan 8.150 nan 0.000 0.451 76 N N -1.057 117.627 118.700 -0.027 0.000 2.223 76 N HA -0.122 4.656 4.740 0.063 0.000 0.185 76 N C 1.304 176.793 175.510 -0.034 0.000 1.016 76 N CA 1.446 54.489 53.050 -0.012 0.000 0.863 76 N CB -0.493 37.987 38.487 -0.011 0.000 0.983 76 N HN 0.572 nan 8.380 nan 0.000 0.429 77 F N 0.015 119.823 119.950 -0.238 0.000 2.216 77 F HA -0.104 4.461 4.527 0.063 0.000 0.300 77 F C 0.956 176.481 175.800 -0.458 0.000 1.085 77 F CA 1.161 58.932 58.000 -0.382 0.000 1.326 77 F CB 0.011 38.681 39.000 -0.551 0.000 1.027 77 F HN 0.031 nan 8.300 nan 0.000 0.497 78 Y N 0.023 120.323 120.300 0.000 0.000 2.462 78 Y HA 0.243 4.830 4.550 0.062 0.000 0.261 78 Y C 0.778 176.651 175.900 -0.045 0.000 1.146 78 Y CA -0.329 57.761 58.100 -0.017 0.000 1.283 78 Y CB -0.384 38.139 38.460 0.104 0.000 1.090 78 Y HN -0.268 nan 8.280 nan 0.000 0.526 79 K N 0.955 121.389 120.400 0.056 0.000 2.382 79 K HA 0.001 4.358 4.320 0.063 0.000 0.275 79 K C -0.008 176.580 176.600 -0.021 0.000 1.009 79 K CA 0.906 57.209 56.287 0.028 0.000 0.970 79 K CB 0.351 32.860 32.500 0.014 0.000 0.934 79 K HN 0.126 nan 8.250 nan 0.000 0.479 80 D N -0.475 119.921 120.400 -0.007 0.000 2.748 80 D HA -0.170 4.508 4.640 0.063 0.000 0.189 80 D C 0.622 176.909 176.300 -0.021 0.000 0.982 80 D CA 1.824 55.811 54.000 -0.022 0.000 1.017 80 D CB -1.025 39.749 40.800 -0.042 0.000 1.076 80 D HN 0.559 nan 8.370 nan 0.000 0.446 81 S N -1.077 114.620 115.700 -0.005 0.000 2.556 81 S HA 0.440 4.947 4.470 0.063 0.000 0.216 81 S C 1.804 176.419 174.600 0.023 0.000 0.970 81 S CA 0.896 59.100 58.200 0.006 0.000 0.912 81 S CB 0.930 64.144 63.200 0.024 0.000 0.790 81 S HN 1.072 nan 8.310 nan 0.000 0.504 82 G N 1.298 110.112 108.800 0.024 0.000 2.153 82 G HA2 -0.243 3.755 3.960 0.063 0.000 0.252 82 G HA3 -0.243 3.755 3.960 0.063 0.000 0.252 82 G C -0.055 174.843 174.900 -0.003 0.000 0.994 82 G CA 0.358 45.463 45.100 0.009 0.000 0.698 82 G HN 0.605 nan 8.290 nan 0.000 0.521 83 I N 1.324 121.915 120.570 0.035 0.000 2.365 83 I HA 0.309 4.516 4.170 0.063 0.000 0.291 83 I C 0.632 176.742 176.117 -0.011 0.000 1.004 83 I CA -0.426 60.874 61.300 -0.001 0.000 1.311 83 I CB 1.492 39.530 38.000 0.062 0.000 1.401 83 I HN 0.002 nan 8.210 nan 0.000 0.491 84 T N 5.702 120.173 114.554 -0.138 0.000 2.806 84 T HA 0.270 4.658 4.350 0.063 0.000 0.290 84 T C -0.858 173.936 174.700 0.156 0.000 0.966 84 T CA -0.061 61.999 62.100 -0.068 0.000 1.060 84 T CB 0.437 69.062 68.868 -0.404 0.000 0.927 84 T HN 0.303 nan 8.240 nan 0.000 0.485 85 Y N 3.332 123.684 120.300 0.088 0.000 2.409 85 Y HA 0.671 5.258 4.550 0.062 0.000 0.343 85 Y C -1.351 174.497 175.900 -0.087 0.000 0.973 85 Y CA -1.473 56.636 58.100 0.016 0.000 1.064 85 Y CB 1.219 39.695 38.460 0.027 0.000 1.207 85 Y HN 0.529 nan 8.280 nan 0.000 0.452 86 L N 5.217 125.756 121.223 -1.140 0.000 2.438 86 L HA 0.849 5.227 4.340 0.063 0.000 0.270 86 L C -0.873 175.301 176.870 -1.160 0.000 0.972 86 L CA -0.182 54.017 54.840 -1.069 0.000 0.831 86 L CB 2.053 43.218 42.059 -1.489 0.000 1.273 86 L HN 0.766 nan 8.230 nan 0.000 0.405 87 G N 5.296 113.701 108.800 -0.658 0.000 2.461 87 G HA2 0.706 4.703 3.960 0.063 0.000 0.323 87 G HA3 0.706 4.703 3.960 0.063 0.000 0.323 87 G C -1.333 173.430 174.900 -0.228 0.000 1.229 87 G CA -0.436 44.441 45.100 -0.373 0.000 0.941 87 G HN 0.551 nan 8.290 nan 0.000 0.477 88 I N 1.413 121.825 120.570 -0.263 0.000 2.447 88 I HA 0.254 4.461 4.170 0.063 0.000 0.287 88 I C -0.077 175.869 176.117 -0.285 0.000 1.023 88 I CA -0.737 60.366 61.300 -0.329 0.000 1.083 88 I CB 2.435 40.125 38.000 -0.516 0.000 1.245 88 I HN 0.314 nan 8.210 nan 0.000 0.434 89 K N 6.081 126.359 120.400 -0.203 0.000 2.278 89 K HA 0.475 4.833 4.320 0.063 0.000 0.237 89 K C -0.064 176.383 176.600 -0.255 0.000 1.229 89 K CA -0.185 56.006 56.287 -0.159 0.000 1.155 89 K CB 0.386 32.834 32.500 -0.085 0.000 1.590 89 K HN 0.613 nan 8.250 nan 0.000 0.290 90 A N 2.505 125.075 122.820 -0.418 0.000 2.295 90 A HA 0.438 4.796 4.320 0.063 0.000 0.318 90 A C -0.361 176.866 177.584 -0.594 0.000 1.134 90 A CA -0.866 50.600 52.037 -0.951 0.000 0.827 90 A CB 0.626 19.117 19.000 -0.849 0.000 1.136 90 A HN 0.460 nan 8.150 nan 0.000 0.493 91 N N 0.770 118.958 118.700 -0.854 0.000 2.361 91 N HA 0.293 5.071 4.740 0.063 0.000 0.302 91 N C -1.474 173.933 175.510 -0.171 0.000 1.074 91 N CA -0.441 52.440 53.050 -0.282 0.000 0.850 91 N CB 1.834 40.295 38.487 -0.043 0.000 1.228 91 N HN 0.673 nan 8.380 nan 0.000 0.491 92 D N 0.906 121.229 120.400 -0.129 0.000 2.619 92 D HA 0.112 4.790 4.640 0.063 0.000 0.224 92 D C -0.541 175.656 176.300 -0.171 0.000 1.133 92 D CA -0.149 53.800 54.000 -0.084 0.000 1.017 92 D CB -0.236 40.510 40.800 -0.091 0.000 1.077 92 D HN 0.486 nan 8.370 nan 0.000 0.503 93 T N -1.745 112.717 114.554 -0.152 0.000 2.916 93 T HA 0.262 4.649 4.350 0.063 0.000 0.292 93 T C 0.977 175.541 174.700 -0.228 0.000 1.055 93 T CA -0.819 61.202 62.100 -0.133 0.000 1.009 93 T CB 1.646 70.522 68.868 0.013 0.000 1.118 93 T HN 0.098 nan 8.240 nan 0.000 0.497 94 Q N -0.073 119.616 119.800 -0.185 0.000 2.364 94 Q HA -0.049 4.328 4.340 0.063 0.000 0.207 94 Q C 1.018 176.997 176.000 -0.035 0.000 0.970 94 Q CA 1.132 56.836 55.803 -0.165 0.000 0.888 94 Q CB 0.002 28.674 28.738 -0.111 0.000 0.951 94 Q HN 0.684 nan 8.270 nan 0.000 0.469 95 E N -0.234 119.977 120.200 0.019 0.000 2.447 95 E HA 0.045 4.432 4.350 0.063 0.000 0.195 95 E C -0.440 176.216 176.600 0.094 0.000 1.028 95 E CA -0.111 56.318 56.400 0.049 0.000 0.876 95 E CB 0.202 29.926 29.700 0.040 0.000 0.885 95 E HN 0.133 nan 8.360 nan 0.000 0.500 96 F N 1.736 121.739 119.950 0.088 0.000 2.467 96 F HA 0.161 4.727 4.527 0.064 0.000 0.362 96 F C 0.472 176.405 175.800 0.222 0.000 1.090 96 F CA -0.588 57.512 58.000 0.167 0.000 1.202 96 F CB 0.455 39.595 39.000 0.233 0.000 1.113 96 F HN -0.216 nan 8.300 nan 0.000 0.541 97 N N 6.360 124.775 118.700 -0.476 0.000 2.968 97 N HA 0.033 4.811 4.740 0.063 0.000 0.271 97 N C 0.769 176.174 175.510 -0.175 0.000 1.174 97 N CA -0.061 52.837 53.050 -0.254 0.000 1.096 97 N CB 0.085 38.398 38.487 -0.290 0.000 1.403 97 N HN 0.742 nan 8.380 nan 0.000 0.522 98 L N 2.272 123.552 121.223 0.095 0.000 2.201 98 L HA -0.060 4.318 4.340 0.063 0.000 0.212 98 L C 2.181 178.792 176.870 -0.432 0.000 1.105 98 L CA 1.425 56.304 54.840 0.065 0.000 0.775 98 L CB -0.909 41.006 42.059 -0.240 0.000 0.913 98 L HN 0.604 nan 8.230 nan 0.000 0.440 99 S N -0.842 114.368 115.700 -0.816 0.000 2.440 99 S HA -0.162 4.345 4.470 0.063 0.000 0.238 99 S C 2.062 176.223 174.600 -0.731 0.000 1.010 99 S CA 0.858 58.179 58.200 -1.466 0.000 0.972 99 S CB -0.715 62.008 63.200 -0.795 0.000 0.774 99 S HN 0.449 nan 8.310 nan 0.000 0.501 100 A N -0.111 122.463 122.820 -0.410 0.000 2.121 100 A HA 0.169 4.527 4.320 0.063 0.000 0.218 100 A C 1.455 178.815 177.584 -0.372 0.000 1.154 100 A CA 0.762 52.581 52.037 -0.364 0.000 0.679 100 A CB -0.681 18.058 19.000 -0.434 0.000 0.795 100 A HN 0.709 nan 8.150 nan 0.000 0.458 101 Y N -2.639 117.566 120.300 -0.159 0.000 2.467 101 Y HA 0.216 4.804 4.550 0.064 0.000 0.250 101 Y C 1.427 177.402 175.900 0.124 0.000 1.155 101 Y CA -0.720 57.372 58.100 -0.014 0.000 1.249 101 Y CB 0.113 38.584 38.460 0.017 0.000 1.146 101 Y HN 0.247 nan 8.280 nan 0.000 0.524 102 F N 0.913 120.927 119.950 0.106 0.000 2.095 102 F HA -0.207 4.358 4.527 0.064 0.000 0.298 102 F C 2.397 178.239 175.800 0.071 0.000 1.104 102 F CA 1.545 59.586 58.000 0.069 0.000 1.232 102 F CB -0.911 38.110 39.000 0.036 0.000 0.987 102 F HN 0.138 nan 8.300 nan 0.000 0.475 103 E N 0.471 120.821 120.200 0.249 0.000 2.051 103 E HA -0.204 4.184 4.350 0.063 0.000 0.192 103 E C 2.412 179.098 176.600 0.144 0.000 0.991 103 E CA 1.330 57.822 56.400 0.154 0.000 0.799 103 E CB -0.323 29.431 29.700 0.091 0.000 0.748 103 E HN 0.190 nan 8.360 nan 0.000 0.449 104 R N -0.628 119.955 120.500 0.138 0.000 2.115 104 R HA -0.026 4.352 4.340 0.063 0.000 0.230 104 R C 2.050 178.446 176.300 0.159 0.000 1.111 104 R CA 1.122 57.301 56.100 0.132 0.000 0.976 104 R CB -0.203 30.168 30.300 0.118 0.000 0.870 104 R HN 0.253 nan 8.270 nan 0.000 0.445 105 A N 0.481 123.407 122.820 0.177 0.000 1.897 105 A HA 0.010 4.367 4.320 0.063 0.000 0.215 105 A C 2.273 179.966 177.584 0.182 0.000 1.181 105 A CA 1.266 53.395 52.037 0.154 0.000 0.620 105 A CB -0.557 18.529 19.000 0.143 0.000 0.821 105 A HN 0.441 nan 8.150 nan 0.000 0.443 106 A N 0.042 122.987 122.820 0.208 0.000 1.933 106 A HA -0.175 4.183 4.320 0.063 0.000 0.218 106 A C 1.737 179.470 177.584 0.248 0.000 1.175 106 A CA 1.968 54.184 52.037 0.298 0.000 0.628 106 A CB -0.544 18.601 19.000 0.241 0.000 0.814 106 A HN 0.442 nan 8.150 nan 0.000 0.444 107 D N -1.204 119.305 120.400 0.183 0.000 2.097 107 D HA -0.102 4.576 4.640 0.063 0.000 0.197 107 D C 1.581 177.962 176.300 0.134 0.000 0.984 107 D CA 1.066 55.152 54.000 0.144 0.000 0.826 107 D CB -0.430 40.448 40.800 0.130 0.000 0.973 107 D HN 0.436 nan 8.370 nan 0.000 0.460 108 F N 1.224 121.178 119.950 0.006 0.000 2.134 108 F HA -0.111 4.452 4.527 0.060 0.000 0.299 108 F C 2.113 177.842 175.800 -0.117 0.000 1.097 108 F CA 1.116 59.099 58.000 -0.029 0.000 1.264 108 F CB -0.189 38.795 39.000 -0.027 0.000 1.001 108 F HN -0.102 nan 8.300 nan 0.000 0.479 109 I N -0.274 120.239 120.570 -0.094 0.000 2.252 109 I HA -0.255 3.953 4.170 0.063 0.000 0.245 109 I C 1.989 177.893 176.117 -0.356 0.000 1.102 109 I CA 1.384 62.465 61.300 -0.365 0.000 1.385 109 I CB -0.586 37.028 38.000 -0.644 0.000 1.064 109 I HN 0.033 nan 8.210 nan 0.000 0.414 110 D N 0.385 120.714 120.400 -0.118 0.000 2.178 110 D HA -0.155 4.523 4.640 0.063 0.000 0.201 110 D C 2.262 178.496 176.300 -0.110 0.000 0.980 110 D CA 0.988 54.986 54.000 -0.003 0.000 0.842 110 D CB -0.003 40.864 40.800 0.112 0.000 0.948 110 D HN 0.263 nan 8.370 nan 0.000 0.472 111 Q N -0.168 119.521 119.800 -0.186 0.000 2.172 111 Q HA 0.059 4.436 4.340 0.063 0.000 0.200 111 Q C 2.038 177.822 176.000 -0.360 0.000 0.964 111 Q CA 0.895 56.575 55.803 -0.206 0.000 0.855 111 Q CB -0.358 28.285 28.738 -0.159 0.000 0.918 111 Q HN 0.262 nan 8.270 nan 0.000 0.444 112 A N 0.680 123.095 122.820 -0.676 0.000 1.898 112 A HA -0.011 4.347 4.320 0.063 0.000 0.214 112 A C 2.107 179.449 177.584 -0.403 0.000 1.183 112 A CA 0.680 52.150 52.037 -0.945 0.000 0.622 112 A CB -0.458 17.770 19.000 -1.287 0.000 0.824 112 A HN 0.290 nan 8.150 nan 0.000 0.444 113 L N -0.673 120.374 121.223 -0.294 0.000 2.395 113 L HA -0.036 4.342 4.340 0.063 0.000 0.218 113 L C 2.838 179.656 176.870 -0.086 0.000 1.130 113 L CA 0.643 55.394 54.840 -0.149 0.000 0.826 113 L CB -0.510 41.483 42.059 -0.109 0.000 0.941 113 L HN 0.439 nan 8.230 nan 0.000 0.451 114 A N -0.650 122.116 122.820 -0.090 0.000 2.019 114 A HA -0.110 4.248 4.320 0.063 0.000 0.219 114 A C 1.111 178.673 177.584 -0.036 0.000 1.164 114 A CA 0.999 53.008 52.037 -0.047 0.000 0.644 114 A CB -0.157 18.817 19.000 -0.042 0.000 0.805 114 A HN 0.350 nan 8.150 nan 0.000 0.449 115 Q N -0.495 119.278 119.800 -0.045 0.000 2.290 115 Q HA 0.302 4.680 4.340 0.063 0.000 0.259 115 Q C -0.118 175.870 176.000 -0.020 0.000 0.941 115 Q CA -0.525 55.265 55.803 -0.022 0.000 0.912 115 Q CB 1.449 30.181 28.738 -0.009 0.000 1.244 115 Q HN 0.107 nan 8.270 nan 0.000 0.441 116 K N 1.615 122.010 120.400 -0.009 0.000 2.360 116 K HA -0.154 4.204 4.320 0.063 0.000 0.201 116 K C 1.342 177.943 176.600 0.002 0.000 1.046 116 K CA 1.127 57.412 56.287 -0.004 0.000 0.940 116 K CB 0.045 32.545 32.500 0.000 0.000 0.748 116 K HN 0.619 nan 8.250 nan 0.000 0.465 117 N N -0.710 117.993 118.700 0.005 0.000 2.325 117 N HA -0.006 4.772 4.740 0.063 0.000 0.182 117 N C 0.693 176.215 175.510 0.019 0.000 1.088 117 N CA 0.223 53.281 53.050 0.014 0.000 0.879 117 N CB -0.061 38.436 38.487 0.017 0.000 0.983 117 N HN -0.004 nan 8.380 nan 0.000 0.471 118 G N 0.733 109.535 108.800 0.003 0.000 2.441 118 G HA2 0.363 4.360 3.960 0.063 0.000 0.243 118 G HA3 0.363 4.360 3.960 0.063 0.000 0.243 118 G C -0.492 174.407 174.900 -0.003 0.000 1.281 118 G CA -0.453 44.644 45.100 -0.005 0.000 0.854 118 G HN 0.284 nan 8.290 nan 0.000 0.560 119 R N 0.438 120.955 120.500 0.028 0.000 2.564 119 R HA 0.497 4.875 4.340 0.063 0.000 0.284 119 R C -1.591 174.741 176.300 0.053 0.000 1.031 119 R CA -0.820 55.323 56.100 0.071 0.000 0.904 119 R CB 2.634 33.006 30.300 0.119 0.000 1.199 119 R HN 0.438 nan 8.270 nan 0.000 0.443 120 V N 4.492 124.442 119.914 0.060 0.000 2.555 120 V HA 0.486 4.644 4.120 0.063 0.000 0.302 120 V C -0.943 175.228 176.094 0.129 0.000 1.038 120 V CA -0.890 61.441 62.300 0.053 0.000 0.887 120 V CB 1.934 33.714 31.823 -0.072 0.000 0.991 120 V HN 0.621 nan 8.190 nan 0.000 0.434 121 L N 7.528 128.818 121.223 0.112 0.000 2.280 121 L HA 0.599 4.977 4.340 0.063 0.000 0.287 121 L C -1.058 175.904 176.870 0.154 0.000 1.023 121 L CA -0.349 54.572 54.840 0.136 0.000 0.819 121 L CB 1.638 43.748 42.059 0.084 0.000 1.212 121 L HN 0.556 nan 8.230 nan 0.000 0.420 122 V N 5.232 125.223 119.914 0.128 0.000 2.370 122 V HA 0.404 4.562 4.120 0.063 0.000 0.283 122 V C -0.308 175.841 176.094 0.092 0.000 1.023 122 V CA -0.534 61.799 62.300 0.056 0.000 0.857 122 V CB 1.200 33.028 31.823 0.008 0.000 0.985 122 V HN 0.935 nan 8.190 nan 0.000 0.443 123 H N 2.887 121.958 119.070 0.002 0.000 2.949 123 H HA 0.901 5.493 4.556 0.059 0.000 0.356 123 H C -0.171 175.151 175.328 -0.010 0.000 1.212 123 H CA -0.321 55.735 56.048 0.014 0.000 1.136 123 H CB 1.701 31.485 29.762 0.036 0.000 1.869 123 H HN 0.759 nan 8.280 nan 0.000 0.556 124 C N 0.138 119.451 119.300 0.022 0.000 3.436 124 C HA 0.604 5.102 4.460 0.063 0.000 0.347 124 C C 1.593 176.655 174.990 0.119 0.000 4.346 124 C CA -0.361 58.632 59.018 -0.041 0.000 1.422 124 C CB 0.936 28.635 27.740 -0.069 0.000 4.900 124 C HN 1.002 nan 8.230 nan 0.000 0.490 125 R N 0.754 121.264 120.500 0.018 0.000 2.055 125 R HA 0.133 4.511 4.340 0.063 0.000 0.226 125 R C 1.769 178.090 176.300 0.034 0.000 1.135 125 R CA 2.197 58.302 56.100 0.008 0.000 0.959 125 R CB -0.279 29.963 30.300 -0.096 0.000 0.854 125 R HN 0.779 nan 8.270 nan 0.000 0.431 126 E N -1.369 118.855 120.200 0.039 0.000 2.490 126 E HA 0.217 4.604 4.350 0.063 0.000 0.209 126 E C 0.346 177.015 176.600 0.116 0.000 0.971 126 E CA 0.684 57.119 56.400 0.059 0.000 0.988 126 E CB 0.936 30.648 29.700 0.021 0.000 1.029 126 E HN 0.480 nan 8.360 nan 0.000 0.496 127 G N 1.610 110.487 108.800 0.128 0.000 2.256 127 G HA2 -0.331 3.667 3.960 0.063 0.000 0.272 127 G HA3 -0.331 3.667 3.960 0.063 0.000 0.272 127 G C 0.196 175.206 174.900 0.184 0.000 1.076 127 G CA 0.830 46.010 45.100 0.134 0.000 0.882 127 G HN 0.373 nan 8.290 nan 0.000 0.497 128 Y N -0.910 119.403 120.300 0.023 0.000 2.652 128 Y HA 0.462 5.027 4.550 0.026 0.000 0.275 128 Y C 2.230 178.150 175.900 0.035 0.000 1.133 128 Y CA 1.525 59.639 58.100 0.024 0.000 1.246 128 Y CB 0.477 38.944 38.460 0.012 0.000 1.334 128 Y HN 0.387 nan 8.280 nan 0.000 0.493 129 S N -1.007 114.755 115.700 0.104 0.000 2.931 129 S HA 0.210 4.718 4.470 0.063 0.000 0.251 129 S C 1.745 176.458 174.600 0.188 0.000 1.078 129 S CA 0.106 58.367 58.200 0.102 0.000 0.835 129 S CB -0.021 63.266 63.200 0.145 0.000 0.798 129 S HN 0.298 nan 8.310 nan 0.000 0.495 130 R N 1.385 121.972 120.500 0.144 0.000 2.057 130 R HA 0.002 4.380 4.340 0.063 0.000 0.229 130 R C 2.685 178.931 176.300 -0.090 0.000 1.136 130 R CA 1.903 58.012 56.100 0.015 0.000 0.952 130 R CB -0.417 29.859 30.300 -0.039 0.000 0.848 130 R HN 0.569 nan 8.270 nan 0.000 0.430 131 S N 0.416 116.081 115.700 -0.059 0.000 2.387 131 S HA 0.031 4.539 4.470 0.063 0.000 0.226 131 S C -1.012 173.561 174.600 -0.045 0.000 1.026 131 S CA 0.490 58.651 58.200 -0.066 0.000 0.972 131 S CB -1.020 62.149 63.200 -0.051 0.000 0.814 131 S HN 0.081 nan 8.310 nan 0.000 0.477 132 P HA -0.001 nan 4.420 nan 0.000 0.218 132 P C 1.349 178.618 177.300 -0.051 0.000 1.148 132 P CA 1.398 64.480 63.100 -0.031 0.000 0.822 132 P CB -0.388 31.288 31.700 -0.039 0.000 0.784 133 T N -0.578 113.940 114.554 -0.060 0.000 2.788 133 T HA -0.079 4.308 4.350 0.063 0.000 0.268 133 T C 1.669 176.277 174.700 -0.153 0.000 1.044 133 T CA 1.057 63.104 62.100 -0.088 0.000 1.139 133 T CB -0.783 68.012 68.868 -0.121 0.000 0.867 133 T HN 0.086 nan 8.240 nan 0.000 0.454 134 L N 0.558 121.715 121.223 -0.110 0.000 2.109 134 L HA -0.040 4.338 4.340 0.063 0.000 0.207 134 L C 2.639 179.456 176.870 -0.087 0.000 1.086 134 L CA 0.722 55.504 54.840 -0.097 0.000 0.760 134 L CB -0.657 41.381 42.059 -0.034 0.000 0.910 134 L HN 0.140 nan 8.230 nan 0.000 0.437 135 V N 0.321 120.203 119.914 -0.053 0.000 2.307 135 V HA -0.284 3.874 4.120 0.063 0.000 0.245 135 V C 2.364 178.459 176.094 0.002 0.000 1.045 135 V CA 1.786 64.084 62.300 -0.003 0.000 1.024 135 V CB -0.300 31.517 31.823 -0.010 0.000 0.651 135 V HN 0.294 nan 8.190 nan 0.000 0.449 136 I N 0.610 121.141 120.570 -0.065 0.000 2.163 136 I HA -0.299 3.908 4.170 0.063 0.000 0.243 136 I C 2.727 178.750 176.117 -0.157 0.000 1.085 136 I CA 1.687 62.934 61.300 -0.088 0.000 1.347 136 I CB -0.708 37.237 38.000 -0.091 0.000 1.044 136 I HN 0.309 nan 8.210 nan 0.000 0.408 137 A N 0.248 122.884 122.820 -0.306 0.000 1.917 137 A HA -0.311 4.047 4.320 0.063 0.000 0.219 137 A C 2.315 179.754 177.584 -0.242 0.000 1.182 137 A CA 1.958 53.706 52.037 -0.482 0.000 0.633 137 A CB -1.164 17.145 19.000 -1.153 0.000 0.819 137 A HN 0.581 nan 8.150 nan 0.000 0.448 138 Y N 0.439 120.610 120.300 -0.216 0.000 2.181 138 Y HA -0.130 4.456 4.550 0.060 0.000 0.288 138 Y C 1.884 177.726 175.900 -0.098 0.000 1.146 138 Y CA 1.824 59.851 58.100 -0.121 0.000 1.164 138 Y CB -0.275 38.135 38.460 -0.083 0.000 0.982 138 Y HN 0.211 nan 8.280 nan 0.000 0.515 139 L N -0.542 120.602 121.223 -0.133 0.000 2.201 139 L HA -0.232 4.145 4.340 0.063 0.000 0.212 139 L C 2.366 179.106 176.870 -0.215 0.000 1.105 139 L CA 1.337 56.066 54.840 -0.184 0.000 0.775 139 L CB -0.422 41.611 42.059 -0.044 0.000 0.913 139 L HN 0.369 nan 8.230 nan 0.000 0.440 140 M N -1.434 118.052 119.600 -0.190 0.000 2.216 140 M HA -0.122 4.396 4.480 0.063 0.000 0.264 140 M C 2.291 178.491 176.300 -0.166 0.000 1.080 140 M CA 1.628 56.836 55.300 -0.153 0.000 1.153 140 M CB -0.130 32.391 32.600 -0.131 0.000 1.356 140 M HN 0.194 nan 8.290 nan 0.000 0.432 141 M N -0.777 118.703 119.600 -0.199 0.000 2.254 141 M HA -0.090 4.428 4.480 0.063 0.000 0.265 141 M C 1.787 177.954 176.300 -0.222 0.000 1.066 141 M CA 1.197 56.396 55.300 -0.169 0.000 1.123 141 M CB -0.038 32.488 32.600 -0.124 0.000 1.388 141 M HN 0.112 nan 8.290 nan 0.000 0.425 142 R N -0.558 119.701 120.500 -0.401 0.000 2.279 142 R HA 0.170 4.548 4.340 0.063 0.000 0.195 142 R C 0.989 177.094 176.300 -0.325 0.000 0.905 142 R CA 0.556 56.407 56.100 -0.415 0.000 1.044 142 R CB 0.078 29.951 30.300 -0.711 0.000 1.056 142 R HN 0.462 nan 8.270 nan 0.000 0.535 143 Q N 0.751 120.357 119.800 -0.324 0.000 2.179 143 Q HA 0.144 4.521 4.340 0.063 0.000 0.213 143 Q C -0.456 175.466 176.000 -0.131 0.000 0.833 143 Q CA -0.286 55.401 55.803 -0.193 0.000 0.990 143 Q CB 0.821 29.457 28.738 -0.170 0.000 1.132 143 Q HN -0.133 nan 8.270 nan 0.000 0.493 144 K N -0.133 120.187 120.400 -0.134 0.000 3.035 144 K HA -0.203 4.155 4.320 0.063 0.000 0.262 144 K C -0.297 176.259 176.600 -0.075 0.000 1.024 144 K CA 1.160 57.391 56.287 -0.094 0.000 0.748 144 K CB -2.179 30.278 32.500 -0.072 0.000 1.247 144 K HN 0.423 nan 8.250 nan 0.000 0.482 145 M N 1.363 120.914 119.600 -0.082 0.000 2.288 145 M HA 0.106 4.623 4.480 0.063 0.000 0.334 145 M C 1.047 177.314 176.300 -0.055 0.000 1.150 145 M CA -0.334 54.929 55.300 -0.061 0.000 1.118 145 M CB 0.861 33.424 32.600 -0.061 0.000 1.501 145 M HN 0.151 nan 8.290 nan 0.000 0.462 146 D N 1.280 121.657 120.400 -0.040 0.000 2.354 146 D HA 0.045 4.723 4.640 0.063 0.000 0.247 146 D C 0.855 177.136 176.300 -0.032 0.000 1.138 146 D CA -0.527 53.453 54.000 -0.033 0.000 0.958 146 D CB 1.546 42.333 40.800 -0.022 0.000 1.144 146 D HN 0.403 nan 8.370 nan 0.000 0.458 147 V N 1.326 121.225 119.914 -0.026 0.000 2.324 147 V HA -0.314 3.843 4.120 0.063 0.000 0.250 147 V C 2.633 178.718 176.094 -0.015 0.000 1.060 147 V CA 2.712 64.999 62.300 -0.023 0.000 1.042 147 V CB -0.668 31.150 31.823 -0.008 0.000 0.650 147 V HN 0.760 nan 8.190 nan 0.000 0.450 148 K N -0.503 119.891 120.400 -0.009 0.000 2.026 148 K HA -0.137 4.221 4.320 0.063 0.000 0.208 148 K C 2.245 178.840 176.600 -0.009 0.000 1.048 148 K CA 1.999 58.283 56.287 -0.005 0.000 0.929 148 K CB -0.289 32.210 32.500 -0.002 0.000 0.713 148 K HN 0.565 nan 8.250 nan 0.000 0.439 149 S N 0.401 116.092 115.700 -0.015 0.000 2.368 149 S HA -0.086 4.422 4.470 0.063 0.000 0.224 149 S C 2.044 176.632 174.600 -0.021 0.000 1.029 149 S CA 1.007 59.197 58.200 -0.017 0.000 0.988 149 S CB -0.282 62.906 63.200 -0.021 0.000 0.838 149 S HN 0.514 nan 8.310 nan 0.000 0.462 150 A N 1.559 124.362 122.820 -0.028 0.000 1.902 150 A HA -0.023 4.335 4.320 0.063 0.000 0.217 150 A C 2.149 179.718 177.584 -0.025 0.000 1.181 150 A CA 1.338 53.356 52.037 -0.032 0.000 0.623 150 A CB -0.770 18.201 19.000 -0.048 0.000 0.818 150 A HN 0.467 nan 8.150 nan 0.000 0.443 151 L N -0.413 120.798 121.223 -0.021 0.000 2.056 151 L HA -0.148 4.230 4.340 0.063 0.000 0.207 151 L C 2.566 179.431 176.870 -0.009 0.000 1.078 151 L CA 1.991 56.822 54.840 -0.015 0.000 0.749 151 L CB -0.259 41.796 42.059 -0.007 0.000 0.901 151 L HN 0.345 nan 8.230 nan 0.000 0.433 152 S N 0.336 116.032 115.700 -0.006 0.000 2.370 152 S HA -0.157 4.350 4.470 0.063 0.000 0.226 152 S C 1.911 176.507 174.600 -0.006 0.000 1.033 152 S CA 1.506 59.704 58.200 -0.003 0.000 1.011 152 S CB -0.330 62.868 63.200 -0.003 0.000 0.852 152 S HN 0.361 nan 8.310 nan 0.000 0.457 153 I N 1.429 121.993 120.570 -0.010 0.000 2.179 153 I HA -0.100 4.107 4.170 0.063 0.000 0.242 153 I C 2.325 178.435 176.117 -0.012 0.000 1.088 153 I CA 1.102 62.395 61.300 -0.012 0.000 1.357 153 I CB -1.628 36.363 38.000 -0.015 0.000 1.051 153 I HN 0.168 nan 8.210 nan 0.000 0.409 154 V N 1.040 120.946 119.914 -0.012 0.000 2.295 154 V HA -0.244 3.913 4.120 0.063 0.000 0.246 154 V C 2.725 178.816 176.094 -0.005 0.000 1.049 154 V CA 1.779 64.073 62.300 -0.012 0.000 1.024 154 V CB -0.861 30.953 31.823 -0.015 0.000 0.648 154 V HN 0.297 nan 8.190 nan 0.000 0.447 155 R N 0.496 120.995 120.500 -0.003 0.000 2.105 155 R HA -0.184 4.194 4.340 0.063 0.000 0.239 155 R C 2.290 178.598 176.300 0.014 0.000 1.135 155 R CA 1.782 57.886 56.100 0.008 0.000 0.967 155 R CB -0.764 29.543 30.300 0.011 0.000 0.861 155 R HN 0.616 nan 8.270 nan 0.000 0.442 156 Q N -0.487 119.316 119.800 0.006 0.000 2.226 156 Q HA -0.092 4.286 4.340 0.063 0.000 0.204 156 Q C 0.736 176.740 176.000 0.006 0.000 0.975 156 Q CA 1.462 57.269 55.803 0.006 0.000 0.866 156 Q CB 0.072 28.809 28.738 -0.000 0.000 0.915 156 Q HN 0.440 nan 8.270 nan 0.000 0.440 157 N N -0.340 118.362 118.700 0.003 0.000 2.356 157 N HA 0.053 4.831 4.740 0.063 0.000 0.178 157 N C -0.128 175.392 175.510 0.016 0.000 1.075 157 N CA 0.292 53.343 53.050 0.001 0.000 0.889 157 N CB 0.785 39.262 38.487 -0.018 0.000 0.999 157 N HN 0.061 nan 8.380 nan 0.000 0.464 158 R N 0.847 121.363 120.500 0.027 0.000 2.579 158 R HA 0.113 4.491 4.340 0.063 0.000 0.260 158 R C -1.580 174.758 176.300 0.063 0.000 1.103 158 R CA -0.454 55.676 56.100 0.050 0.000 0.942 158 R CB 1.248 31.580 30.300 0.053 0.000 1.251 158 R HN -0.159 nan 8.270 nan 0.000 0.450 159 E N 4.250 124.512 120.200 0.103 0.000 2.220 159 E HA 0.188 4.576 4.350 0.063 0.000 0.272 159 E C -0.091 176.606 176.600 0.161 0.000 1.099 159 E CA 0.184 56.673 56.400 0.148 0.000 0.907 159 E CB 0.390 30.210 29.700 0.200 0.000 1.022 159 E HN 0.385 nan 8.360 nan 0.000 0.428 160 I N -1.408 119.154 120.570 -0.013 0.000 3.002 160 I HA 0.911 5.119 4.170 0.063 0.000 0.310 160 I C 0.171 175.910 176.117 -0.630 0.000 1.087 160 I CA -1.308 59.790 61.300 -0.336 0.000 1.017 160 I CB 2.529 40.419 38.000 -0.184 0.000 1.226 160 I HN 0.386 nan 8.210 nan 0.000 0.443 161 G N 2.748 110.887 108.800 -1.101 0.000 3.743 161 G HA2 0.483 4.481 3.960 0.063 0.000 0.289 161 G HA3 0.483 4.481 3.960 0.063 0.000 0.289 161 G C -3.168 171.431 174.900 -0.502 0.000 2.097 161 G CA -0.704 43.923 45.100 -0.789 0.000 0.624 161 G HN 0.417 nan 8.290 nan 0.000 0.402 162 P HA 0.124 nan 4.420 nan 0.000 0.271 162 P C 0.275 177.529 177.300 -0.077 0.000 1.218 162 P CA -0.440 62.641 63.100 -0.032 0.000 0.780 162 P CB 0.878 32.628 31.700 0.083 0.000 0.901 163 N N 0.955 119.581 118.700 -0.123 0.000 2.415 163 N HA -0.033 4.745 4.740 0.063 0.000 0.248 163 N C 0.361 175.779 175.510 -0.153 0.000 1.271 163 N CA 0.141 53.048 53.050 -0.238 0.000 0.913 163 N CB -0.057 38.177 38.487 -0.421 0.000 1.129 163 N HN 0.218 nan 8.380 nan 0.000 0.444 164 D N 0.698 121.023 120.400 -0.124 0.000 2.228 164 D HA -0.108 4.569 4.640 0.063 0.000 0.203 164 D C 1.771 178.062 176.300 -0.016 0.000 0.988 164 D CA 1.604 55.573 54.000 -0.052 0.000 0.864 164 D CB -0.681 40.093 40.800 -0.043 0.000 0.928 164 D HN 0.828 nan 8.370 nan 0.000 0.469 165 G N -0.417 108.341 108.800 -0.071 0.000 2.421 165 G HA2 -0.195 3.802 3.960 0.063 0.000 0.217 165 G HA3 -0.195 3.802 3.960 0.063 0.000 0.217 165 G C 1.265 176.281 174.900 0.193 0.000 1.143 165 G CA 0.034 45.137 45.100 0.005 0.000 0.784 165 G HN 0.146 nan 8.290 nan 0.000 0.541 166 F N 0.773 120.759 119.950 0.059 0.000 2.206 166 F HA 0.228 4.790 4.527 0.057 0.000 0.298 166 F C 2.557 178.415 175.800 0.097 0.000 1.090 166 F CA -0.100 57.960 58.000 0.099 0.000 1.323 166 F CB -0.738 38.312 39.000 0.084 0.000 1.028 166 F HN 0.047 nan 8.300 nan 0.000 0.492 167 L N -0.624 120.744 121.223 0.241 0.000 2.093 167 L HA -0.146 4.232 4.340 0.063 0.000 0.208 167 L C 2.638 179.583 176.870 0.124 0.000 1.085 167 L CA 1.102 56.027 54.840 0.140 0.000 0.755 167 L CB -0.892 41.212 42.059 0.074 0.000 0.904 167 L HN 0.071 nan 8.230 nan 0.000 0.435 168 A N -0.483 122.409 122.820 0.120 0.000 1.930 168 A HA -0.221 4.136 4.320 0.063 0.000 0.217 168 A C 2.200 179.855 177.584 0.118 0.000 1.175 168 A CA 1.298 53.392 52.037 0.095 0.000 0.627 168 A CB -0.364 18.678 19.000 0.070 0.000 0.815 168 A HN 0.442 nan 8.150 nan 0.000 0.443 169 Q N -0.471 119.431 119.800 0.170 0.000 2.119 169 Q HA -0.027 4.351 4.340 0.063 0.000 0.201 169 Q C 1.976 178.132 176.000 0.261 0.000 0.972 169 Q CA 1.203 57.120 55.803 0.191 0.000 0.847 169 Q CB -0.262 28.597 28.738 0.202 0.000 0.903 169 Q HN 0.666 nan 8.270 nan 0.000 0.433 170 L N -0.687 120.682 121.223 0.243 0.000 2.109 170 L HA -0.187 4.191 4.340 0.063 0.000 0.207 170 L C 2.402 179.330 176.870 0.098 0.000 1.086 170 L CA 0.484 55.419 54.840 0.159 0.000 0.760 170 L CB -0.304 41.807 42.059 0.086 0.000 0.910 170 L HN 0.375 nan 8.230 nan 0.000 0.437 171 C N -0.296 119.057 119.300 0.089 0.000 2.440 171 C HA -0.142 4.356 4.460 0.063 0.000 0.278 171 C C 2.852 177.877 174.990 0.058 0.000 1.295 171 C CA 0.693 59.746 59.018 0.060 0.000 1.738 171 C CB -0.521 27.250 27.740 0.052 0.000 1.987 171 C HN 0.524 nan 8.230 nan 0.000 0.492 172 Q N -0.203 119.642 119.800 0.074 0.000 2.046 172 Q HA -0.192 4.186 4.340 0.063 0.000 0.200 172 Q C 2.149 178.189 176.000 0.068 0.000 0.975 172 Q CA 1.391 57.231 55.803 0.063 0.000 0.836 172 Q CB -0.345 28.432 28.738 0.064 0.000 0.896 172 Q HN 0.564 nan 8.270 nan 0.000 0.428 173 L N 1.223 122.509 121.223 0.105 0.000 2.012 173 L HA -0.238 4.139 4.340 0.063 0.000 0.210 173 L C 1.833 178.731 176.870 0.046 0.000 1.073 173 L CA 2.123 57.023 54.840 0.100 0.000 0.748 173 L CB -0.751 41.399 42.059 0.151 0.000 0.891 173 L HN 0.194 nan 8.230 nan 0.000 0.431 174 N N -0.595 118.125 118.700 0.033 0.000 2.104 174 N HA -0.228 4.550 4.740 0.063 0.000 0.190 174 N C 1.557 177.073 175.510 0.011 0.000 1.024 174 N CA 1.794 54.851 53.050 0.011 0.000 0.853 174 N CB -0.149 38.343 38.487 0.009 0.000 1.008 174 N HN 0.448 nan 8.380 nan 0.000 0.424 175 D N -0.272 120.139 120.400 0.019 0.000 2.117 175 D HA -0.153 4.525 4.640 0.063 0.000 0.197 175 D C 1.890 178.197 176.300 0.012 0.000 0.987 175 D CA 0.603 54.611 54.000 0.014 0.000 0.829 175 D CB -0.238 40.572 40.800 0.017 0.000 0.961 175 D HN 0.360 nan 8.370 nan 0.000 0.460 176 R N 0.778 121.288 120.500 0.018 0.000 2.088 176 R HA -0.117 4.261 4.340 0.063 0.000 0.232 176 R C 2.585 178.889 176.300 0.007 0.000 1.136 176 R CA 0.987 57.096 56.100 0.015 0.000 0.926 176 R CB -0.527 29.787 30.300 0.024 0.000 0.837 176 R HN 0.141 nan 8.270 nan 0.000 0.429 177 L N 0.334 121.560 121.223 0.005 0.000 2.013 177 L HA -0.210 4.168 4.340 0.063 0.000 0.212 177 L C 2.745 179.609 176.870 -0.009 0.000 1.073 177 L CA 1.640 56.477 54.840 -0.006 0.000 0.753 177 L CB -0.611 41.439 42.059 -0.016 0.000 0.890 177 L HN 0.398 nan 8.230 nan 0.000 0.432 178 A N -0.286 122.530 122.820 -0.007 0.000 2.014 178 A HA -0.193 4.164 4.320 0.063 0.000 0.218 178 A C 2.386 179.967 177.584 -0.005 0.000 1.163 178 A CA 1.518 53.550 52.037 -0.008 0.000 0.652 178 A CB -0.344 18.652 19.000 -0.006 0.000 0.808 178 A HN 0.361 nan 8.150 nan 0.000 0.449 179 K N 0.364 120.762 120.400 -0.002 0.000 2.057 179 K HA -0.149 4.209 4.320 0.063 0.000 0.207 179 K C 1.160 177.758 176.600 -0.003 0.000 1.049 179 K CA 1.698 57.984 56.287 -0.002 0.000 0.931 179 K CB -0.163 32.337 32.500 0.001 0.000 0.714 179 K HN 0.547 nan 8.250 nan 0.000 0.440 180 E N -0.320 119.878 120.200 -0.004 0.000 2.445 180 E HA 0.085 4.472 4.350 0.063 0.000 0.189 180 E C 0.156 176.751 176.600 -0.009 0.000 1.069 180 E CA 0.246 56.643 56.400 -0.006 0.000 0.871 180 E CB 0.353 30.050 29.700 -0.005 0.000 0.991 180 E HN 0.560 nan 8.360 nan 0.000 0.481 181 G N 2.341 111.135 108.800 -0.009 0.000 2.338 181 G HA2 -0.327 3.671 3.960 0.063 0.000 0.296 181 G HA3 -0.327 3.671 3.960 0.063 0.000 0.296 181 G C 0.541 175.431 174.900 -0.016 0.000 1.040 181 G CA 0.423 45.516 45.100 -0.012 0.000 1.004 181 G HN 0.266 nan 8.290 nan 0.000 0.509 182 K N -1.138 119.250 120.400 -0.019 0.000 2.373 182 K HA 0.265 4.623 4.320 0.063 0.000 0.200 182 K C 1.034 177.613 176.600 -0.034 0.000 1.054 182 K CA -0.055 56.216 56.287 -0.027 0.000 1.065 182 K CB 0.662 33.145 32.500 -0.028 0.000 0.886 182 K HN 0.438 nan 8.250 nan 0.000 0.546 183 L N 2.086 123.292 121.223 -0.029 0.000 2.307 183 L HA 0.291 4.668 4.340 0.063 0.000 0.282 183 L C 0.135 176.988 176.870 -0.029 0.000 1.051 183 L CA -0.632 54.188 54.840 -0.033 0.000 0.804 183 L CB 1.102 43.144 42.059 -0.029 0.000 1.197 183 L HN -0.066 nan 8.230 nan 0.000 0.431 184 K N 4.648 125.028 120.400 -0.033 0.000 2.249 184 K HA 0.398 4.756 4.320 0.063 0.000 0.280 184 K C -2.157 174.429 176.600 -0.024 0.000 1.033 184 K CA -1.192 55.078 56.287 -0.028 0.000 0.946 184 K CB 1.035 33.516 32.500 -0.032 0.000 1.005 184 K HN 0.378 nan 8.250 nan 0.000 0.469 185 P HA 0.000 nan 4.420 nan 0.000 0.216 185 P CA 0.000 63.091 63.100 -0.016 0.000 0.800 185 P CB 0.000 31.692 31.700 -0.013 0.000 0.726