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 1q3v_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLPALPVDAT SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN DATA SEQUENCE NRKWFPAEPE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD DATA SEQUENCE SNAVSLVMRR IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR DATA SEQUENCE NLAFLGIAYN TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV DATA SEQUENCE EKALSLGVTK LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR DATA SEQUENCE ALEGIFEATH RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI DATA SEQUENCE MQAGGWTNVN IVMNYIRNLD SETGAMVRLL ED 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.609 175.510 0.164 0.000 1.280 10 N CA 0.000 53.141 53.050 0.152 0.000 0.885 10 N CB 0.000 38.677 38.487 0.317 0.000 1.341 11 L N 2.181 123.537 121.223 0.222 0.000 2.475 11 L HA 0.255 4.595 4.340 -0.000 0.000 0.250 11 L C -1.038 175.858 176.870 0.043 0.000 1.224 11 L CA -1.065 53.885 54.840 0.184 0.000 0.821 11 L CB 0.135 42.356 42.059 0.270 0.000 1.141 11 L HN 0.313 nan 8.230 nan 0.000 0.494 12 P HA -0.086 nan 4.420 nan 0.000 0.210 12 P C -0.802 176.450 177.300 -0.080 0.000 1.189 12 P CA 1.135 64.096 63.100 -0.232 0.000 0.920 12 P CB 0.190 31.428 31.700 -0.770 0.000 0.782 13 A N -2.064 120.812 122.820 0.093 0.000 1.794 13 A HA 0.184 4.504 4.320 -0.000 0.000 0.248 13 A C -0.971 176.802 177.584 0.316 0.000 1.467 13 A CA -0.622 51.510 52.037 0.159 0.000 1.390 13 A CB -0.725 18.328 19.000 0.088 0.000 1.000 13 A HN -0.027 nan 8.150 nan 0.000 0.703 14 L N 2.150 123.487 121.223 0.191 0.000 2.698 14 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 14 L C -1.898 174.990 176.870 0.031 0.000 1.154 14 L CA -0.209 54.633 54.840 0.002 0.000 0.964 14 L CB -0.590 41.359 42.059 -0.184 0.000 1.272 14 L HN 0.375 nan 8.230 nan 0.000 0.483 15 P HA -0.104 nan 4.420 nan 0.000 0.267 15 P C 1.296 178.614 177.300 0.031 0.000 1.175 15 P CA -0.021 63.120 63.100 0.068 0.000 0.763 15 P CB 0.724 32.467 31.700 0.073 0.000 0.795 16 V N 1.986 121.918 119.914 0.029 0.000 2.490 16 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 16 V C 1.588 177.690 176.094 0.014 0.000 1.061 16 V CA 2.530 64.839 62.300 0.015 0.000 1.064 16 V CB -0.897 30.934 31.823 0.014 0.000 0.670 16 V HN 0.761 nan 8.190 nan 0.000 0.461 17 D N -1.278 119.134 120.400 0.020 0.000 2.498 17 D HA 0.148 4.788 4.640 -0.000 0.000 0.223 17 D C 1.727 178.039 176.300 0.021 0.000 1.125 17 D CA 0.864 54.874 54.000 0.017 0.000 0.835 17 D CB 0.736 41.545 40.800 0.014 0.000 1.086 17 D HN 0.348 nan 8.370 nan 0.000 0.510 18 A N 1.243 124.081 122.820 0.030 0.000 1.878 18 A HA 0.086 4.406 4.320 -0.000 0.000 0.213 18 A C 1.437 179.055 177.584 0.056 0.000 1.192 18 A CA 0.799 52.857 52.037 0.034 0.000 0.619 18 A CB -0.733 18.290 19.000 0.038 0.000 0.837 18 A HN 0.189 nan 8.150 nan 0.000 0.446 19 T N 2.092 116.682 114.554 0.061 0.000 2.743 19 T HA 0.424 4.773 4.350 -0.000 0.000 0.290 19 T C -0.346 174.380 174.700 0.043 0.000 0.908 19 T CA 0.222 62.368 62.100 0.078 0.000 1.092 19 T CB 0.188 69.055 68.868 -0.002 0.000 0.882 19 T HN 0.179 nan 8.240 nan 0.000 0.531 20 S N 4.404 120.131 115.700 0.045 0.000 2.532 20 S HA 0.593 5.063 4.470 -0.000 0.000 0.299 20 S C -0.124 174.489 174.600 0.022 0.000 1.105 20 S CA -0.898 57.316 58.200 0.024 0.000 1.018 20 S CB 1.507 64.716 63.200 0.015 0.000 1.021 20 S HN 0.885 nan 8.310 nan 0.000 0.483 21 D N 1.883 122.293 120.400 0.016 0.000 4.506 21 D HA -0.192 4.448 4.640 -0.000 0.000 0.141 21 D C 0.858 177.170 176.300 0.019 0.000 0.812 21 D CA 0.991 55.000 54.000 0.015 0.000 1.015 21 D CB -0.975 39.834 40.800 0.014 0.000 0.607 21 D HN 0.715 nan 8.370 nan 0.000 0.605 22 E N 1.219 121.433 120.200 0.023 0.000 2.481 22 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 22 E C 2.051 178.675 176.600 0.040 0.000 1.047 22 E CA 1.194 57.611 56.400 0.028 0.000 0.867 22 E CB -0.061 29.655 29.700 0.027 0.000 0.858 22 E HN 0.380 nan 8.360 nan 0.000 0.513 23 V N -0.511 119.431 119.914 0.047 0.000 3.078 23 V HA -0.076 4.044 4.120 -0.000 0.000 0.265 23 V C 1.833 177.959 176.094 0.054 0.000 1.122 23 V CA 1.074 63.417 62.300 0.072 0.000 1.141 23 V CB -0.657 31.233 31.823 0.112 0.000 0.735 23 V HN 0.101 nan 8.190 nan 0.000 0.498 24 R N 0.530 121.048 120.500 0.030 0.000 2.128 24 R HA 0.139 4.479 4.340 -0.000 0.000 0.211 24 R C 2.254 178.563 176.300 0.015 0.000 1.067 24 R CA 0.917 57.020 56.100 0.004 0.000 1.010 24 R CB -0.390 29.908 30.300 -0.004 0.000 0.922 24 R HN 0.479 nan 8.270 nan 0.000 0.457 25 K N 1.512 121.929 120.400 0.027 0.000 1.985 25 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 25 K C 1.643 178.278 176.600 0.057 0.000 1.047 25 K CA 1.700 58.008 56.287 0.035 0.000 0.932 25 K CB -0.334 32.186 32.500 0.033 0.000 0.716 25 K HN 0.020 nan 8.250 nan 0.000 0.439 26 N N 0.528 119.269 118.700 0.068 0.000 2.007 26 N HA -0.186 4.554 4.740 -0.000 0.000 0.197 26 N C 1.715 177.306 175.510 0.135 0.000 1.050 26 N CA 1.613 54.720 53.050 0.096 0.000 0.856 26 N CB -0.620 37.924 38.487 0.095 0.000 1.050 26 N HN 0.097 nan 8.380 nan 0.000 0.423 27 L N 1.239 122.538 121.223 0.126 0.000 2.197 27 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 27 L C 2.375 179.367 176.870 0.204 0.000 1.095 27 L CA 1.246 56.192 54.840 0.178 0.000 0.764 27 L CB -0.430 41.662 42.059 0.055 0.000 0.897 27 L HN 0.264 nan 8.230 nan 0.000 0.436 28 M N -1.556 118.105 119.600 0.103 0.000 2.156 28 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 28 M C 1.571 177.970 176.300 0.165 0.000 1.067 28 M CA 1.445 56.795 55.300 0.084 0.000 1.131 28 M CB -0.123 32.496 32.600 0.031 0.000 1.368 28 M HN 0.185 nan 8.290 nan 0.000 0.416 29 D N 0.071 120.562 120.400 0.152 0.000 2.178 29 D HA -0.184 4.456 4.640 -0.000 0.000 0.202 29 D C 1.809 178.232 176.300 0.204 0.000 0.974 29 D CA 1.161 55.248 54.000 0.146 0.000 0.841 29 D CB -0.223 40.645 40.800 0.113 0.000 0.953 29 D HN 0.430 nan 8.370 nan 0.000 0.478 30 M N -0.601 119.176 119.600 0.295 0.000 2.132 30 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 30 M C 1.403 177.931 176.300 0.380 0.000 1.065 30 M CA 1.253 56.772 55.300 0.365 0.000 1.122 30 M CB 0.002 32.860 32.600 0.430 0.000 1.365 30 M HN -0.142 nan 8.290 nan 0.000 0.411 31 F N -0.220 119.843 119.950 0.187 0.000 2.604 31 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 31 F C 2.493 178.312 175.800 0.031 0.000 1.131 31 F CA 0.864 58.915 58.000 0.085 0.000 1.457 31 F CB -0.620 38.395 39.000 0.026 0.000 1.095 31 F HN 0.189 nan 8.300 nan 0.000 0.574 32 R N 0.271 120.900 120.500 0.216 0.000 2.075 32 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 32 R C 0.468 176.811 176.300 0.072 0.000 1.114 32 R CA 1.400 57.569 56.100 0.115 0.000 0.972 32 R CB -0.104 30.254 30.300 0.097 0.000 0.869 32 R HN 0.042 nan 8.270 nan 0.000 0.437 33 D N 0.736 121.187 120.400 0.085 0.000 2.722 33 D HA -0.001 4.638 4.640 -0.000 0.000 0.239 33 D C 1.076 177.409 176.300 0.056 0.000 1.249 33 D CA -0.051 53.973 54.000 0.040 0.000 0.830 33 D CB 0.395 41.206 40.800 0.018 0.000 1.025 33 D HN 0.332 nan 8.370 nan 0.000 0.486 34 R N 0.580 121.117 120.500 0.061 0.000 2.139 34 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 34 R C 1.280 177.669 176.300 0.147 0.000 1.145 34 R CA 1.103 57.251 56.100 0.080 0.000 0.976 34 R CB -0.113 29.985 30.300 -0.336 0.000 0.866 34 R HN 0.012 nan 8.270 nan 0.000 0.449 35 Q N 0.162 119.974 119.800 0.020 0.000 2.591 35 Q HA -0.021 4.319 4.340 -0.000 0.000 0.219 35 Q C 1.413 177.403 176.000 -0.015 0.000 0.981 35 Q CA 0.946 56.760 55.803 0.019 0.000 0.945 35 Q CB 0.252 28.981 28.738 -0.014 0.000 0.985 35 Q HN 0.564 nan 8.270 nan 0.000 0.542 36 A N -0.635 122.113 122.820 -0.121 0.000 2.169 36 A HA 0.106 4.426 4.320 -0.000 0.000 0.212 36 A C 0.327 177.551 177.584 -0.600 0.000 1.153 36 A CA 0.365 52.147 52.037 -0.425 0.000 0.756 36 A CB 0.199 18.789 19.000 -0.683 0.000 0.813 36 A HN 0.179 nan 8.150 nan 0.000 0.471 37 F N -1.830 118.230 119.950 0.182 0.000 2.593 37 F HA 0.520 5.047 4.527 -0.000 0.000 0.320 37 F C 0.786 176.687 175.800 0.168 0.000 1.060 37 F CA -0.937 57.130 58.000 0.112 0.000 0.940 37 F CB 1.359 40.318 39.000 -0.067 0.000 1.268 37 F HN -0.128 nan 8.300 nan 0.000 0.475 38 S N 0.606 116.495 115.700 0.316 0.000 2.568 38 S HA -0.029 4.441 4.470 -0.000 0.000 0.282 38 S C 1.265 176.027 174.600 0.270 0.000 1.338 38 S CA -0.195 58.141 58.200 0.227 0.000 1.045 38 S CB 0.700 64.016 63.200 0.195 0.000 0.873 38 S HN 0.853 nan 8.310 nan 0.000 0.516 39 E N 2.575 122.863 120.200 0.148 0.000 2.118 39 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 39 E C 1.138 177.788 176.600 0.083 0.000 0.992 39 E CA 1.370 57.829 56.400 0.099 0.000 0.804 39 E CB -0.196 29.448 29.700 -0.093 0.000 0.741 39 E HN 0.857 nan 8.360 nan 0.000 0.458 40 H N -0.251 118.899 119.070 0.133 0.000 2.423 40 H HA -0.042 4.514 4.556 -0.000 0.000 0.297 40 H C 2.158 177.521 175.328 0.058 0.000 1.075 40 H CA 1.691 57.792 56.048 0.087 0.000 1.342 40 H CB -0.268 29.531 29.762 0.062 0.000 1.395 40 H HN 0.214 nan 8.280 nan 0.000 0.530 41 T N 0.138 114.784 114.554 0.153 0.000 2.708 41 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 41 T C 1.835 176.443 174.700 -0.152 0.000 1.037 41 T CA 1.176 63.252 62.100 -0.039 0.000 1.146 41 T CB -0.395 68.401 68.868 -0.119 0.000 0.865 41 T HN 0.427 nan 8.240 nan 0.000 0.435 42 W N 1.441 122.729 121.300 -0.020 0.000 2.338 42 W HA -0.055 4.604 4.660 -0.000 0.000 0.304 42 W C 2.557 179.060 176.519 -0.028 0.000 1.212 42 W CA 0.841 58.152 57.345 -0.056 0.000 1.264 42 W CB -0.234 29.197 29.460 -0.048 0.000 1.142 42 W HN 0.110 nan 8.180 nan 0.000 0.512 43 K N -0.447 120.082 120.400 0.214 0.000 2.044 43 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 43 K C 1.949 178.603 176.600 0.090 0.000 1.049 43 K CA 1.785 58.162 56.287 0.149 0.000 0.927 43 K CB -0.523 32.075 32.500 0.162 0.000 0.713 43 K HN -0.056 nan 8.250 nan 0.000 0.443 44 M N -0.271 119.359 119.600 0.049 0.000 2.200 44 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 44 M C 2.001 178.274 176.300 -0.045 0.000 1.066 44 M CA 0.939 56.239 55.300 0.001 0.000 1.127 44 M CB -0.966 31.627 32.600 -0.011 0.000 1.379 44 M HN 0.170 nan 8.290 nan 0.000 0.420 45 L N 0.931 122.096 121.223 -0.096 0.000 1.989 45 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 45 L C 2.150 179.014 176.870 -0.009 0.000 1.071 45 L CA 1.874 56.640 54.840 -0.124 0.000 0.749 45 L CB -1.010 40.871 42.059 -0.296 0.000 0.890 45 L HN 0.244 nan 8.230 nan 0.000 0.431 46 L N -1.178 120.081 121.223 0.060 0.000 2.046 46 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 46 L C 2.715 179.613 176.870 0.048 0.000 1.077 46 L CA 1.518 56.414 54.840 0.094 0.000 0.747 46 L CB -1.002 41.140 42.059 0.137 0.000 0.896 46 L HN 0.409 nan 8.230 nan 0.000 0.432 47 S N -0.204 115.516 115.700 0.033 0.000 2.356 47 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 47 S C 2.016 176.607 174.600 -0.015 0.000 1.032 47 S CA 1.365 59.577 58.200 0.021 0.000 1.005 47 S CB -0.163 63.054 63.200 0.028 0.000 0.867 47 S HN 0.159 nan 8.310 nan 0.000 0.449 48 V N 1.253 121.115 119.914 -0.087 0.000 2.255 48 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 48 V C 2.716 178.819 176.094 0.016 0.000 1.051 48 V CA 2.072 64.257 62.300 -0.191 0.000 1.018 48 V CB -1.046 30.625 31.823 -0.254 0.000 0.641 48 V HN 0.694 nan 8.190 nan 0.000 0.445 49 C N -0.535 118.805 119.300 0.068 0.000 2.398 49 C HA -0.212 4.248 4.460 -0.000 0.000 0.276 49 C C 2.880 177.893 174.990 0.037 0.000 1.222 49 C CA 1.293 60.399 59.018 0.146 0.000 1.746 49 C CB -1.276 26.537 27.740 0.121 0.000 2.039 49 C HN 0.497 nan 8.230 nan 0.000 0.470 50 R N 0.424 120.918 120.500 -0.010 0.000 2.094 50 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 50 R C 2.564 178.883 176.300 0.032 0.000 1.137 50 R CA 1.931 58.008 56.100 -0.039 0.000 0.943 50 R CB -0.798 29.499 30.300 -0.005 0.000 0.850 50 R HN 0.584 nan 8.270 nan 0.000 0.433 51 S N 0.398 116.168 115.700 0.116 0.000 2.365 51 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 51 S C 1.648 176.448 174.600 0.333 0.000 1.039 51 S CA 1.424 59.774 58.200 0.250 0.000 1.033 51 S CB -0.370 63.011 63.200 0.301 0.000 0.887 51 S HN 0.628 nan 8.310 nan 0.000 0.447 52 W N 1.909 123.221 121.300 0.020 0.000 2.407 52 W HA -0.057 4.602 4.660 -0.000 0.000 0.305 52 W C 2.288 178.796 176.519 -0.018 0.000 1.196 52 W CA 1.113 58.334 57.345 -0.208 0.000 1.311 52 W CB -0.890 28.420 29.460 -0.250 0.000 1.135 52 W HN 0.446 nan 8.180 nan 0.000 0.514 53 A N 1.775 124.477 122.820 -0.197 0.000 1.873 53 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 53 A C 2.212 179.613 177.584 -0.305 0.000 1.193 53 A CA 3.246 55.020 52.037 -0.440 0.000 0.629 53 A CB -1.484 17.182 19.000 -0.556 0.000 0.826 53 A HN 0.424 nan 8.150 nan 0.000 0.447 54 A N -2.145 120.589 122.820 -0.143 0.000 1.930 54 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 54 A C 1.981 179.526 177.584 -0.066 0.000 1.175 54 A CA 1.542 53.530 52.037 -0.081 0.000 0.627 54 A CB -0.831 18.176 19.000 0.011 0.000 0.815 54 A HN 0.886 nan 8.150 nan 0.000 0.443 55 W N -0.070 121.112 121.300 -0.196 0.000 2.388 55 W HA -0.183 4.477 4.660 -0.000 0.000 0.294 55 W C 2.234 178.545 176.519 -0.347 0.000 1.212 55 W CA 1.475 58.679 57.345 -0.234 0.000 1.271 55 W CB -0.571 28.817 29.460 -0.119 0.000 1.126 55 W HN 0.339 nan 8.180 nan 0.000 0.535 56 C N 0.974 120.021 119.300 -0.423 0.000 2.436 56 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 56 C C 2.711 177.413 174.990 -0.479 0.000 1.241 56 C CA 1.696 60.349 59.018 -0.608 0.000 1.721 56 C CB -1.188 26.183 27.740 -0.615 0.000 2.043 56 C HN 0.319 nan 8.230 nan 0.000 0.472 57 K N 0.303 120.501 120.400 -0.337 0.000 1.987 57 K HA -0.229 4.091 4.320 -0.000 0.000 0.216 57 K C 1.839 178.268 176.600 -0.286 0.000 1.051 57 K CA 1.513 57.650 56.287 -0.249 0.000 0.942 57 K CB -0.665 31.725 32.500 -0.183 0.000 0.722 57 K HN 0.306 nan 8.250 nan 0.000 0.444 58 L N 1.699 122.736 121.223 -0.311 0.000 2.137 58 L HA -0.215 4.124 4.340 -0.000 0.000 0.213 58 L C 1.006 177.634 176.870 -0.403 0.000 1.085 58 L CA 1.610 56.264 54.840 -0.309 0.000 0.760 58 L CB -0.143 41.739 42.059 -0.294 0.000 0.893 58 L HN 0.255 nan 8.230 nan 0.000 0.434 59 N N 0.044 118.374 118.700 -0.617 0.000 2.275 59 N HA 0.070 4.810 4.740 -0.000 0.000 0.236 59 N C -0.480 174.762 175.510 -0.447 0.000 1.154 59 N CA 0.053 52.725 53.050 -0.630 0.000 0.866 59 N CB 0.164 37.974 38.487 -1.128 0.000 1.093 59 N HN 0.303 nan 8.380 nan 0.000 0.515 60 N N 1.891 120.392 118.700 -0.332 0.000 2.714 60 N HA -0.162 4.577 4.740 -0.000 0.000 0.253 60 N C -0.818 174.576 175.510 -0.192 0.000 1.024 60 N CA 0.897 53.818 53.050 -0.214 0.000 0.726 60 N CB -0.588 37.806 38.487 -0.154 0.000 0.908 60 N HN 0.369 nan 8.380 nan 0.000 0.542 61 R N 0.644 121.004 120.500 -0.234 0.000 2.803 61 R HA 0.384 4.724 4.340 -0.000 0.000 0.276 61 R C 0.499 176.755 176.300 -0.073 0.000 0.978 61 R CA -0.805 55.208 56.100 -0.144 0.000 0.939 61 R CB 1.523 31.718 30.300 -0.175 0.000 1.179 61 R HN 0.127 nan 8.270 nan 0.000 0.472 62 K N 2.625 123.034 120.400 0.017 0.000 2.339 62 K HA 0.071 4.391 4.320 -0.000 0.000 0.286 62 K C 0.837 177.529 176.600 0.152 0.000 1.050 62 K CA -0.307 56.024 56.287 0.073 0.000 0.956 62 K CB 0.549 33.083 32.500 0.056 0.000 0.990 62 K HN 0.729 nan 8.250 nan 0.000 0.475 63 W N 6.081 127.404 121.300 0.038 0.000 2.770 63 W HA 0.045 4.705 4.660 -0.000 0.000 0.256 63 W C -0.913 175.959 176.519 0.589 0.000 1.291 63 W CA -0.168 57.269 57.345 0.153 0.000 1.396 63 W CB -0.076 29.343 29.460 -0.068 0.000 1.114 63 W HN 0.407 nan 8.180 nan 0.000 0.637 64 F N 2.237 121.884 119.950 -0.505 0.000 2.639 64 F HA 0.466 4.993 4.527 -0.000 0.000 0.326 64 F C -2.760 172.818 175.800 -0.369 0.000 1.150 64 F CA -2.299 55.338 58.000 -0.605 0.000 1.057 64 F CB 0.712 38.812 39.000 -1.499 0.000 1.300 64 F HN -0.369 nan 8.300 nan 0.000 0.486 65 P HA 0.376 nan 4.420 nan 0.000 0.269 65 P C -1.166 176.051 177.300 -0.139 0.000 1.215 65 P CA -0.248 62.351 63.100 -0.835 0.000 0.780 65 P CB 0.812 32.173 31.700 -0.565 0.000 0.898 66 A N 1.733 124.658 122.820 0.175 0.000 2.366 66 A HA 0.272 4.592 4.320 -0.000 0.000 0.272 66 A C 0.181 177.804 177.584 0.065 0.000 1.135 66 A CA -0.125 52.036 52.037 0.207 0.000 0.804 66 A CB -0.218 18.796 19.000 0.023 0.000 1.064 66 A HN 0.464 nan 8.150 nan 0.000 0.499 67 E N 2.839 123.127 120.200 0.147 0.000 2.289 67 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 67 E C -1.788 174.857 176.600 0.075 0.000 1.032 67 E CA -1.728 54.724 56.400 0.086 0.000 0.854 67 E CB 0.980 30.747 29.700 0.112 0.000 1.046 67 E HN 0.381 nan 8.360 nan 0.000 0.409 68 P HA -0.216 nan 4.420 nan 0.000 0.215 68 P C 0.694 178.029 177.300 0.059 0.000 1.163 68 P CA 1.180 64.282 63.100 0.003 0.000 0.894 68 P CB 0.281 31.974 31.700 -0.012 0.000 0.791 69 E N -0.577 119.671 120.200 0.079 0.000 2.147 69 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 69 E C 1.663 178.374 176.600 0.186 0.000 1.005 69 E CA 1.546 58.011 56.400 0.109 0.000 0.810 69 E CB -0.825 28.933 29.700 0.097 0.000 0.736 69 E HN 0.248 nan 8.360 nan 0.000 0.460 70 D N -0.965 119.588 120.400 0.255 0.000 2.123 70 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 70 D C 2.030 178.617 176.300 0.479 0.000 0.976 70 D CA 0.850 55.119 54.000 0.448 0.000 0.831 70 D CB -0.283 40.848 40.800 0.552 0.000 0.974 70 D HN 0.079 nan 8.370 nan 0.000 0.469 71 V N 1.394 121.480 119.914 0.287 0.000 2.380 71 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 71 V C 2.582 178.742 176.094 0.109 0.000 1.063 71 V CA 1.702 64.047 62.300 0.075 0.000 1.055 71 V CB -0.458 31.286 31.823 -0.131 0.000 0.657 71 V HN 0.162 nan 8.190 nan 0.000 0.455 72 R N 0.093 120.654 120.500 0.101 0.000 2.066 72 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 72 R C 1.992 178.351 176.300 0.099 0.000 1.131 72 R CA 2.071 58.213 56.100 0.071 0.000 0.955 72 R CB -0.364 29.973 30.300 0.062 0.000 0.851 72 R HN 0.477 nan 8.270 nan 0.000 0.432 73 D N -0.413 120.101 120.400 0.189 0.000 2.178 73 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 73 D C 1.459 177.811 176.300 0.086 0.000 0.980 73 D CA 0.998 55.140 54.000 0.236 0.000 0.842 73 D CB -0.292 40.777 40.800 0.448 0.000 0.948 73 D HN 0.319 nan 8.370 nan 0.000 0.472 74 Y N 1.076 121.180 120.300 -0.327 0.000 2.220 74 Y HA -0.049 4.501 4.550 -0.000 0.000 0.291 74 Y C 1.934 177.683 175.900 -0.252 0.000 1.129 74 Y CA 1.091 58.734 58.100 -0.763 0.000 1.161 74 Y CB -0.287 37.835 38.460 -0.563 0.000 0.997 74 Y HN -0.072 nan 8.280 nan 0.000 0.522 75 L N -0.551 120.560 121.223 -0.185 0.000 2.056 75 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 75 L C 2.371 179.121 176.870 -0.200 0.000 1.078 75 L CA 1.147 55.839 54.840 -0.247 0.000 0.749 75 L CB -0.700 41.287 42.059 -0.120 0.000 0.901 75 L HN 0.258 nan 8.230 nan 0.000 0.433 76 L N -1.237 119.934 121.223 -0.086 0.000 2.275 76 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 76 L C 2.583 179.427 176.870 -0.043 0.000 1.119 76 L CA 1.001 55.814 54.840 -0.045 0.000 0.790 76 L CB -0.558 41.517 42.059 0.027 0.000 0.919 76 L HN 0.301 nan 8.230 nan 0.000 0.443 77 Y N 0.860 121.047 120.300 -0.188 0.000 2.153 77 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 77 Y C 2.307 178.073 175.900 -0.224 0.000 1.127 77 Y CA 1.298 59.303 58.100 -0.159 0.000 1.131 77 Y CB -0.351 37.961 38.460 -0.246 0.000 0.995 77 Y HN -0.052 nan 8.280 nan 0.000 0.505 78 L N 0.602 121.423 121.223 -0.670 0.000 2.079 78 L HA -0.275 4.064 4.340 -0.000 0.000 0.210 78 L C 2.757 179.347 176.870 -0.466 0.000 1.081 78 L CA 2.041 56.462 54.840 -0.699 0.000 0.752 78 L CB -0.703 40.961 42.059 -0.659 0.000 0.896 78 L HN 0.401 nan 8.230 nan 0.000 0.433 79 Q N 0.245 119.845 119.800 -0.333 0.000 2.046 79 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 79 Q C 2.269 178.146 176.000 -0.205 0.000 0.975 79 Q CA 1.673 57.339 55.803 -0.227 0.000 0.836 79 Q CB -0.092 28.552 28.738 -0.158 0.000 0.896 79 Q HN 0.490 nan 8.270 nan 0.000 0.428 80 A N 0.946 123.646 122.820 -0.200 0.000 2.070 80 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 80 A C 2.027 179.503 177.584 -0.180 0.000 1.159 80 A CA 1.243 53.195 52.037 -0.142 0.000 0.656 80 A CB -0.470 18.488 19.000 -0.071 0.000 0.800 80 A HN 0.357 nan 8.150 nan 0.000 0.453 81 R N -0.878 119.435 120.500 -0.312 0.000 2.313 81 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 81 R C 1.119 177.303 176.300 -0.193 0.000 0.958 81 R CA 0.652 56.584 56.100 -0.281 0.000 1.047 81 R CB -0.409 29.621 30.300 -0.451 0.000 0.955 81 R HN 0.660 nan 8.270 nan 0.000 0.481 82 G N 0.957 109.652 108.800 -0.176 0.000 2.176 82 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 82 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 82 G C -0.034 174.783 174.900 -0.138 0.000 1.024 82 G CA 0.169 45.190 45.100 -0.132 0.000 0.755 82 G HN 0.217 nan 8.290 nan 0.000 0.507 83 L N 0.036 121.149 121.223 -0.183 0.000 2.466 83 L HA 0.658 4.998 4.340 -0.000 0.000 0.257 83 L C 1.307 178.087 176.870 -0.150 0.000 1.189 83 L CA -0.301 54.434 54.840 -0.175 0.000 0.813 83 L CB 0.712 42.626 42.059 -0.242 0.000 1.118 83 L HN 0.330 nan 8.230 nan 0.000 0.471 84 A N 1.235 123.980 122.820 -0.125 0.000 2.407 84 A HA 0.277 4.597 4.320 -0.000 0.000 0.248 84 A C 1.165 178.682 177.584 -0.112 0.000 1.082 84 A CA -0.504 51.474 52.037 -0.099 0.000 0.785 84 A CB 0.624 19.581 19.000 -0.073 0.000 1.020 84 A HN 0.590 nan 8.150 nan 0.000 0.489 85 V N 2.291 122.151 119.914 -0.091 0.000 2.324 85 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 85 V C 2.654 178.701 176.094 -0.079 0.000 1.060 85 V CA 2.291 64.538 62.300 -0.088 0.000 1.042 85 V CB -0.629 31.154 31.823 -0.067 0.000 0.650 85 V HN 0.936 nan 8.190 nan 0.000 0.450 86 K N -0.169 120.194 120.400 -0.062 0.000 2.152 86 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 86 K C 2.196 178.766 176.600 -0.050 0.000 1.048 86 K CA 1.907 58.166 56.287 -0.047 0.000 0.933 86 K CB -0.531 31.950 32.500 -0.032 0.000 0.721 86 K HN 0.532 nan 8.250 nan 0.000 0.447 87 T N 1.349 115.856 114.554 -0.078 0.000 2.770 87 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 87 T C 1.998 176.602 174.700 -0.160 0.000 1.039 87 T CA 0.962 63.005 62.100 -0.095 0.000 1.142 87 T CB -0.044 68.741 68.868 -0.139 0.000 0.868 87 T HN 0.145 nan 8.240 nan 0.000 0.435 88 I N 1.002 121.442 120.570 -0.216 0.000 2.208 88 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 88 I C 2.778 178.834 176.117 -0.103 0.000 1.097 88 I CA 1.417 62.572 61.300 -0.240 0.000 1.363 88 I CB -0.364 37.506 38.000 -0.217 0.000 1.051 88 I HN 0.285 nan 8.210 nan 0.000 0.413 89 Q N 0.051 119.809 119.800 -0.070 0.000 2.170 89 Q HA -0.301 4.039 4.340 -0.000 0.000 0.203 89 Q C 2.158 178.160 176.000 0.003 0.000 0.976 89 Q CA 1.737 57.519 55.803 -0.035 0.000 0.858 89 Q CB -0.038 28.678 28.738 -0.037 0.000 0.907 89 Q HN 0.374 nan 8.270 nan 0.000 0.433 90 Q N -0.476 119.344 119.800 0.034 0.000 2.079 90 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 90 Q C 1.449 177.533 176.000 0.139 0.000 0.974 90 Q CA 1.735 57.585 55.803 0.078 0.000 0.840 90 Q CB -0.112 28.693 28.738 0.112 0.000 0.898 90 Q HN 0.583 nan 8.270 nan 0.000 0.430 91 H N -0.532 118.530 119.070 -0.014 0.000 2.353 91 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 91 H C 2.024 177.351 175.328 -0.002 0.000 1.090 91 H CA 1.245 57.312 56.048 0.032 0.000 1.327 91 H CB 0.103 29.907 29.762 0.071 0.000 1.383 91 H HN 0.278 nan 8.280 nan 0.000 0.508 92 L N 0.461 121.737 121.223 0.090 0.000 2.093 92 L HA -0.079 4.260 4.340 -0.000 0.000 0.208 92 L C 2.605 179.450 176.870 -0.041 0.000 1.085 92 L CA 1.062 55.894 54.840 -0.014 0.000 0.755 92 L CB -0.494 41.542 42.059 -0.037 0.000 0.904 92 L HN 0.282 nan 8.230 nan 0.000 0.435 93 G N -1.010 107.778 108.800 -0.020 0.000 2.433 93 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 93 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 93 G C 1.345 176.210 174.900 -0.058 0.000 1.186 93 G CA 0.236 45.312 45.100 -0.040 0.000 0.779 93 G HN 0.313 nan 8.290 nan 0.000 0.543 94 Q N -0.249 119.517 119.800 -0.058 0.000 2.135 94 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 94 Q C 2.689 178.659 176.000 -0.049 0.000 0.981 94 Q CA 0.683 56.434 55.803 -0.086 0.000 0.856 94 Q CB -0.618 28.066 28.738 -0.090 0.000 0.902 94 Q HN 0.363 nan 8.270 nan 0.000 0.425 95 L N 1.681 122.874 121.223 -0.050 0.000 2.012 95 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 95 L C 1.894 178.772 176.870 0.014 0.000 1.073 95 L CA 1.632 56.444 54.840 -0.046 0.000 0.748 95 L CB -1.132 40.789 42.059 -0.230 0.000 0.891 95 L HN 0.227 nan 8.230 nan 0.000 0.431 96 N N -0.956 117.709 118.700 -0.059 0.000 2.069 96 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 96 N C 1.908 177.431 175.510 0.023 0.000 1.031 96 N CA 1.578 54.606 53.050 -0.037 0.000 0.852 96 N CB -0.367 38.086 38.487 -0.057 0.000 1.018 96 N HN 0.382 nan 8.380 nan 0.000 0.423 97 M N 0.804 120.392 119.600 -0.021 0.000 2.080 97 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 97 M C 2.108 178.412 176.300 0.006 0.000 1.068 97 M CA 1.258 56.528 55.300 -0.051 0.000 1.109 97 M CB -0.123 32.370 32.600 -0.177 0.000 1.342 97 M HN 0.132 nan 8.290 nan 0.000 0.405 98 L N -0.304 120.954 121.223 0.060 0.000 1.956 98 L HA -0.332 4.008 4.340 -0.000 0.000 0.216 98 L C 2.364 179.338 176.870 0.174 0.000 1.073 98 L CA 2.068 56.992 54.840 0.140 0.000 0.762 98 L CB -0.795 41.418 42.059 0.256 0.000 0.889 98 L HN 0.386 nan 8.230 nan 0.000 0.433 99 H N -0.870 118.260 119.070 0.101 0.000 2.265 99 H HA -0.213 4.343 4.556 -0.000 0.000 0.295 99 H C 2.311 177.664 175.328 0.041 0.000 1.084 99 H CA 2.027 58.105 56.048 0.050 0.000 1.261 99 H CB -0.313 29.409 29.762 -0.067 0.000 1.360 99 H HN 0.211 nan 8.280 nan 0.000 0.487 100 R N 0.903 121.486 120.500 0.138 0.000 2.080 100 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 100 R C 1.540 177.890 176.300 0.083 0.000 1.137 100 R CA 1.463 57.613 56.100 0.084 0.000 0.943 100 R CB -0.110 30.223 30.300 0.056 0.000 0.846 100 R HN 0.098 nan 8.270 nan 0.000 0.431 101 R N 0.455 121.008 120.500 0.088 0.000 2.366 101 R HA -0.020 4.320 4.340 -0.000 0.000 0.201 101 R C 1.082 177.457 176.300 0.125 0.000 1.057 101 R CA 1.026 57.191 56.100 0.108 0.000 1.086 101 R CB -0.077 30.287 30.300 0.106 0.000 0.914 101 R HN 0.421 nan 8.270 nan 0.000 0.476 102 S N -3.905 111.864 115.700 0.115 0.000 2.847 102 S HA 0.285 4.755 4.470 -0.000 0.000 0.254 102 S C 1.201 175.855 174.600 0.091 0.000 1.039 102 S CA 0.090 58.364 58.200 0.124 0.000 1.113 102 S CB 0.917 64.224 63.200 0.179 0.000 1.092 102 S HN 0.292 nan 8.310 nan 0.000 0.620 103 G N 1.421 110.263 108.800 0.071 0.000 2.241 103 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 103 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 103 G C -0.070 174.847 174.900 0.029 0.000 0.998 103 G CA 0.167 45.296 45.100 0.048 0.000 0.621 103 G HN 0.569 nan 8.290 nan 0.000 0.519 104 L N 2.828 124.061 121.223 0.016 0.000 2.399 104 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 104 L C -1.386 175.505 176.870 0.036 0.000 1.114 104 L CA -2.159 52.677 54.840 -0.006 0.000 0.804 104 L CB 0.603 42.604 42.059 -0.097 0.000 1.146 104 L HN -0.010 nan 8.230 nan 0.000 0.451 105 P HA 0.090 nan 4.420 nan 0.000 0.268 105 P C -1.260 176.043 177.300 0.006 0.000 1.205 105 P CA -0.274 62.831 63.100 0.008 0.000 0.771 105 P CB 0.449 32.142 31.700 -0.012 0.000 0.858 106 R N 3.101 123.589 120.500 -0.022 0.000 2.500 106 R HA 0.547 4.887 4.340 -0.000 0.000 0.275 106 R C -2.374 173.823 176.300 -0.173 0.000 1.051 106 R CA -2.122 53.920 56.100 -0.097 0.000 1.088 106 R CB -0.724 29.544 30.300 -0.053 0.000 1.063 106 R HN 0.290 nan 8.270 nan 0.000 0.511 107 P HA -0.107 nan 4.420 nan 0.000 0.280 107 P C 0.094 177.306 177.300 -0.146 0.000 1.278 107 P CA -0.016 62.945 63.100 -0.232 0.000 0.787 107 P CB 0.364 31.877 31.700 -0.312 0.000 1.163 108 S N -1.696 113.938 115.700 -0.109 0.000 3.257 108 S HA -0.230 4.240 4.470 -0.000 0.000 0.300 108 S C 0.616 175.179 174.600 -0.062 0.000 1.275 108 S CA 1.641 59.794 58.200 -0.078 0.000 1.023 108 S CB -1.843 61.309 63.200 -0.080 0.000 1.180 108 S HN 0.628 nan 8.310 nan 0.000 0.660 109 D N 0.435 120.796 120.400 -0.064 0.000 2.540 109 D HA 0.342 4.982 4.640 -0.000 0.000 0.229 109 D C -0.262 176.013 176.300 -0.041 0.000 1.250 109 D CA 0.760 54.732 54.000 -0.047 0.000 0.817 109 D CB 1.057 41.828 40.800 -0.048 0.000 1.060 109 D HN 0.547 nan 8.370 nan 0.000 0.508 110 S N -1.370 114.304 115.700 -0.044 0.000 2.541 110 S HA 0.382 4.852 4.470 -0.000 0.000 0.280 110 S C 0.936 175.520 174.600 -0.027 0.000 1.112 110 S CA -0.819 57.361 58.200 -0.033 0.000 0.925 110 S CB 2.000 65.179 63.200 -0.036 0.000 1.067 110 S HN -0.172 nan 8.310 nan 0.000 0.479 111 N N 1.918 120.607 118.700 -0.019 0.000 2.036 111 N HA -0.255 4.485 4.740 -0.000 0.000 0.199 111 N C 2.077 177.580 175.510 -0.013 0.000 1.036 111 N CA 2.213 55.254 53.050 -0.014 0.000 0.870 111 N CB -1.121 37.361 38.487 -0.009 0.000 1.055 111 N HN 0.884 nan 8.380 nan 0.000 0.436 112 A N 0.975 123.790 122.820 -0.008 0.000 1.870 112 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 112 A C 2.635 180.214 177.584 -0.010 0.000 1.224 112 A CA 2.593 54.628 52.037 -0.002 0.000 0.650 112 A CB -1.163 17.841 19.000 0.007 0.000 0.836 112 A HN 0.168 nan 8.150 nan 0.000 0.454 113 V N -0.536 119.366 119.914 -0.021 0.000 2.295 113 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 113 V C 2.795 178.868 176.094 -0.035 0.000 1.049 113 V CA 2.351 64.631 62.300 -0.033 0.000 1.024 113 V CB -0.981 30.808 31.823 -0.057 0.000 0.648 113 V HN 0.579 nan 8.190 nan 0.000 0.447 114 S N -0.088 115.591 115.700 -0.034 0.000 2.353 114 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 114 S C 1.927 176.511 174.600 -0.027 0.000 1.035 114 S CA 1.669 59.849 58.200 -0.032 0.000 1.025 114 S CB -0.391 62.792 63.200 -0.028 0.000 0.902 114 S HN 0.440 nan 8.310 nan 0.000 0.440 115 L N 1.029 122.240 121.223 -0.021 0.000 2.046 115 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 115 L C 2.339 179.198 176.870 -0.019 0.000 1.077 115 L CA 1.059 55.888 54.840 -0.017 0.000 0.747 115 L CB -0.747 41.305 42.059 -0.011 0.000 0.896 115 L HN 0.228 nan 8.230 nan 0.000 0.432 116 V N -0.741 119.162 119.914 -0.018 0.000 2.407 116 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 116 V C 2.440 178.514 176.094 -0.033 0.000 1.055 116 V CA 1.664 63.952 62.300 -0.020 0.000 1.049 116 V CB -0.443 31.371 31.823 -0.015 0.000 0.662 116 V HN 0.372 nan 8.190 nan 0.000 0.455 117 M N 0.212 119.789 119.600 -0.038 0.000 2.086 117 M HA -0.150 4.329 4.480 -0.000 0.000 0.261 117 M C 2.250 178.525 176.300 -0.042 0.000 1.067 117 M CA 1.856 57.128 55.300 -0.046 0.000 1.116 117 M CB -0.873 31.698 32.600 -0.047 0.000 1.348 117 M HN 0.207 nan 8.290 nan 0.000 0.407 118 R N -0.678 119.802 120.500 -0.034 0.000 2.091 118 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 118 R C 2.450 178.732 176.300 -0.030 0.000 1.136 118 R CA 1.937 58.019 56.100 -0.031 0.000 0.959 118 R CB -0.355 29.930 30.300 -0.025 0.000 0.856 118 R HN 0.444 nan 8.270 nan 0.000 0.437 119 R N 0.570 121.054 120.500 -0.028 0.000 2.081 119 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 119 R C 2.201 178.481 176.300 -0.033 0.000 1.131 119 R CA 1.768 57.852 56.100 -0.026 0.000 0.960 119 R CB -0.308 29.980 30.300 -0.021 0.000 0.856 119 R HN 0.296 nan 8.270 nan 0.000 0.436 120 I N 0.475 121.020 120.570 -0.041 0.000 2.179 120 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 120 I C 2.822 178.907 176.117 -0.052 0.000 1.088 120 I CA 1.493 62.762 61.300 -0.053 0.000 1.357 120 I CB -0.433 37.525 38.000 -0.070 0.000 1.051 120 I HN 0.288 nan 8.210 nan 0.000 0.409 121 R N 1.490 121.960 120.500 -0.049 0.000 2.080 121 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 121 R C 2.334 178.611 176.300 -0.039 0.000 1.137 121 R CA 1.988 58.060 56.100 -0.046 0.000 0.943 121 R CB -0.172 30.103 30.300 -0.042 0.000 0.846 121 R HN 0.177 nan 8.270 nan 0.000 0.431 122 K N 0.360 120.740 120.400 -0.034 0.000 1.969 122 K HA -0.193 4.127 4.320 -0.000 0.000 0.216 122 K C 1.940 178.522 176.600 -0.029 0.000 1.048 122 K CA 2.230 58.500 56.287 -0.029 0.000 0.948 122 K CB -0.119 32.366 32.500 -0.024 0.000 0.726 122 K HN 0.280 nan 8.250 nan 0.000 0.442 123 E N 0.243 120.425 120.200 -0.030 0.000 2.164 123 E HA -0.273 4.077 4.350 -0.000 0.000 0.206 123 E C 1.857 178.437 176.600 -0.034 0.000 1.032 123 E CA 1.727 58.109 56.400 -0.029 0.000 0.832 123 E CB -0.276 29.406 29.700 -0.030 0.000 0.742 123 E HN 0.324 nan 8.360 nan 0.000 0.460 124 N N -0.097 118.578 118.700 -0.040 0.000 2.216 124 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 124 N C 1.759 177.246 175.510 -0.037 0.000 1.017 124 N CA 0.702 53.725 53.050 -0.044 0.000 0.861 124 N CB 0.010 38.464 38.487 -0.055 0.000 0.986 124 N HN -0.011 nan 8.380 nan 0.000 0.428 125 V N 0.927 120.821 119.914 -0.034 0.000 2.379 125 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 125 V C 1.289 177.368 176.094 -0.025 0.000 1.044 125 V CA 1.350 63.633 62.300 -0.029 0.000 1.036 125 V CB -0.405 31.401 31.823 -0.028 0.000 0.664 125 V HN 0.252 nan 8.190 nan 0.000 0.453 126 D N 0.654 121.039 120.400 -0.025 0.000 2.351 126 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 126 D C 1.873 178.161 176.300 -0.021 0.000 0.968 126 D CA 1.317 55.304 54.000 -0.021 0.000 0.899 126 D CB 0.130 40.918 40.800 -0.020 0.000 0.907 126 D HN 0.499 nan 8.370 nan 0.000 0.514 127 A N -0.443 122.363 122.820 -0.024 0.000 2.238 127 A HA 0.427 4.747 4.320 -0.000 0.000 0.210 127 A C 1.754 179.324 177.584 -0.023 0.000 1.179 127 A CA 0.904 52.926 52.037 -0.024 0.000 0.827 127 A CB 0.244 19.226 19.000 -0.030 0.000 0.856 127 A HN 0.212 nan 8.150 nan 0.000 0.488 128 G N -0.288 108.499 108.800 -0.022 0.000 2.159 128 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.227 128 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.227 128 G C 0.015 174.902 174.900 -0.021 0.000 0.986 128 G CA 0.262 45.350 45.100 -0.020 0.000 0.651 128 G HN 0.820 nan 8.290 nan 0.000 0.523 129 E N 1.167 121.352 120.200 -0.025 0.000 2.351 129 E HA 0.405 4.755 4.350 -0.000 0.000 0.266 129 E C 0.683 177.270 176.600 -0.022 0.000 1.031 129 E CA -0.273 56.111 56.400 -0.026 0.000 0.911 129 E CB 0.219 29.897 29.700 -0.036 0.000 0.986 129 E HN 0.635 nan 8.360 nan 0.000 0.446 130 R N 2.729 123.220 120.500 -0.015 0.000 2.744 130 R HA 0.632 4.972 4.340 -0.000 0.000 0.279 130 R C -0.985 175.315 176.300 -0.001 0.000 0.977 130 R CA -1.025 55.069 56.100 -0.011 0.000 0.906 130 R CB 1.384 31.679 30.300 -0.009 0.000 1.197 130 R HN 0.424 nan 8.270 nan 0.000 0.463 131 A N 2.634 125.454 122.820 -0.001 0.000 2.488 131 A HA 0.220 4.540 4.320 -0.000 0.000 0.249 131 A C -0.277 177.326 177.584 0.032 0.000 1.083 131 A CA -0.128 51.918 52.037 0.014 0.000 0.768 131 A CB 0.243 19.245 19.000 0.003 0.000 1.017 131 A HN 0.631 nan 8.150 nan 0.000 0.496 132 K N 1.382 121.828 120.400 0.077 0.000 2.118 132 K HA 0.465 4.785 4.320 -0.000 0.000 0.254 132 K C -0.118 176.523 176.600 0.069 0.000 0.961 132 K CA -0.536 55.817 56.287 0.110 0.000 0.876 132 K CB 1.531 34.163 32.500 0.221 0.000 1.077 132 K HN 0.931 nan 8.250 nan 0.000 0.440 133 Q N -0.124 119.575 119.800 -0.169 0.000 2.528 133 Q HA 0.645 4.985 4.340 -0.000 0.000 0.289 133 Q C -1.092 174.200 176.000 -1.181 0.000 1.091 133 Q CA -1.152 54.392 55.803 -0.431 0.000 0.797 133 Q CB 1.480 30.176 28.738 -0.070 0.000 1.466 133 Q HN 0.579 nan 8.270 nan 0.000 0.436 134 A N 1.098 123.226 122.820 -1.154 0.000 2.483 134 A HA 0.265 4.585 4.320 -0.000 0.000 0.238 134 A C -0.256 177.085 177.584 -0.406 0.000 1.070 134 A CA -0.424 51.040 52.037 -0.956 0.000 0.770 134 A CB -0.007 18.809 19.000 -0.307 0.000 1.008 134 A HN 0.622 nan 8.150 nan 0.000 0.497 135 L N 2.305 123.434 121.223 -0.156 0.000 2.410 135 L HA 0.492 4.831 4.340 -0.000 0.000 0.273 135 L C 0.770 177.721 176.870 0.135 0.000 1.152 135 L CA 0.502 55.352 54.840 0.016 0.000 0.855 135 L CB 0.373 42.472 42.059 0.066 0.000 1.129 135 L HN 0.854 nan 8.230 nan 0.000 0.463 136 A N 4.905 127.795 122.820 0.117 0.000 2.407 136 A HA 0.298 4.618 4.320 -0.000 0.000 0.248 136 A C -0.645 177.125 177.584 0.311 0.000 1.082 136 A CA -0.137 51.978 52.037 0.131 0.000 0.785 136 A CB -0.186 18.846 19.000 0.053 0.000 1.020 136 A HN 0.696 nan 8.150 nan 0.000 0.489 137 F N 1.891 121.830 119.950 -0.019 0.000 2.443 137 F HA 0.407 4.934 4.527 -0.000 0.000 0.369 137 F C 0.106 175.896 175.800 -0.016 0.000 1.090 137 F CA -0.390 57.484 58.000 -0.210 0.000 1.129 137 F CB 0.653 39.358 39.000 -0.491 0.000 1.367 137 F HN 0.762 nan 8.300 nan 0.000 0.465 138 E N 2.472 122.542 120.200 -0.217 0.000 2.330 138 E HA 0.318 4.668 4.350 -0.000 0.000 0.256 138 E C 0.923 177.302 176.600 -0.368 0.000 1.146 138 E CA -0.765 55.579 56.400 -0.093 0.000 0.945 138 E CB 0.969 30.664 29.700 -0.009 0.000 1.182 138 E HN 0.560 nan 8.360 nan 0.000 0.480 139 R N 0.406 120.783 120.500 -0.206 0.000 2.094 139 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 139 R C 2.283 178.432 176.300 -0.251 0.000 1.137 139 R CA 2.645 58.543 56.100 -0.337 0.000 0.943 139 R CB -1.010 29.247 30.300 -0.070 0.000 0.850 139 R HN 0.696 nan 8.270 nan 0.000 0.433 140 T N -0.834 113.632 114.554 -0.147 0.000 2.822 140 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 140 T C 1.362 175.985 174.700 -0.128 0.000 1.064 140 T CA 1.876 63.915 62.100 -0.101 0.000 1.131 140 T CB -0.401 68.446 68.868 -0.035 0.000 0.858 140 T HN 0.343 nan 8.240 nan 0.000 0.483 141 D N -0.277 119.976 120.400 -0.245 0.000 2.137 141 D HA 0.010 4.650 4.640 -0.000 0.000 0.202 141 D C 1.632 177.712 176.300 -0.367 0.000 0.970 141 D CA 0.841 54.681 54.000 -0.267 0.000 0.837 141 D CB -0.389 40.107 40.800 -0.507 0.000 0.981 141 D HN 0.489 nan 8.370 nan 0.000 0.475 142 F N 2.461 121.922 119.950 -0.815 0.000 2.134 142 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 142 F C 1.745 177.404 175.800 -0.234 0.000 1.097 142 F CA 1.230 58.938 58.000 -0.487 0.000 1.264 142 F CB -0.145 38.468 39.000 -0.645 0.000 1.001 142 F HN -0.212 nan 8.300 nan 0.000 0.479 143 D N -0.038 120.170 120.400 -0.320 0.000 2.144 143 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 143 D C 2.205 178.367 176.300 -0.231 0.000 0.984 143 D CA 1.273 55.073 54.000 -0.332 0.000 0.834 143 D CB -0.322 40.366 40.800 -0.187 0.000 0.955 143 D HN 0.460 nan 8.370 nan 0.000 0.465 144 Q N 0.066 119.783 119.800 -0.137 0.000 2.083 144 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 144 Q C 2.390 178.357 176.000 -0.054 0.000 0.969 144 Q CA 0.639 56.400 55.803 -0.071 0.000 0.838 144 Q CB 0.157 28.889 28.738 -0.010 0.000 0.900 144 Q HN 0.079 nan 8.270 nan 0.000 0.436 145 V N 0.815 120.721 119.914 -0.012 0.000 2.407 145 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 145 V C 2.282 178.348 176.094 -0.046 0.000 1.055 145 V CA 1.758 64.088 62.300 0.051 0.000 1.049 145 V CB -0.555 31.384 31.823 0.194 0.000 0.662 145 V HN 0.316 nan 8.190 nan 0.000 0.455 146 R N 0.695 121.076 120.500 -0.198 0.000 2.062 146 R HA -0.152 4.188 4.340 -0.000 0.000 0.231 146 R C 2.686 178.894 176.300 -0.153 0.000 1.136 146 R CA 1.828 57.773 56.100 -0.259 0.000 0.948 146 R CB -0.515 29.460 30.300 -0.542 0.000 0.845 146 R HN 0.654 nan 8.270 nan 0.000 0.430 147 S N 0.190 115.801 115.700 -0.148 0.000 2.440 147 S HA -0.140 4.330 4.470 -0.000 0.000 0.240 147 S C 1.917 176.481 174.600 -0.060 0.000 1.014 147 S CA 1.134 59.277 58.200 -0.096 0.000 0.980 147 S CB -0.273 62.875 63.200 -0.087 0.000 0.775 147 S HN 0.349 nan 8.310 nan 0.000 0.499 148 L N -0.678 120.514 121.223 -0.050 0.000 2.269 148 L HA 0.329 4.669 4.340 -0.000 0.000 0.200 148 L C 2.653 179.516 176.870 -0.013 0.000 1.069 148 L CA 0.610 55.434 54.840 -0.027 0.000 0.804 148 L CB -0.278 41.771 42.059 -0.017 0.000 0.987 148 L HN 0.280 nan 8.230 nan 0.000 0.468 149 M N 0.051 119.646 119.600 -0.008 0.000 2.595 149 M HA -0.062 4.418 4.480 -0.000 0.000 0.248 149 M C 1.815 178.120 176.300 0.009 0.000 1.119 149 M CA 0.727 56.032 55.300 0.010 0.000 1.079 149 M CB -0.066 32.551 32.600 0.028 0.000 1.472 149 M HN 0.269 nan 8.290 nan 0.000 0.501 150 E N 0.142 120.334 120.200 -0.013 0.000 2.347 150 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 150 E C 0.754 177.358 176.600 0.006 0.000 1.008 150 E CA 0.726 57.123 56.400 -0.005 0.000 0.852 150 E CB -0.213 29.468 29.700 -0.031 0.000 0.783 150 E HN 0.504 nan 8.360 nan 0.000 0.505 151 N N 1.015 119.717 118.700 0.003 0.000 2.280 151 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 151 N C -0.153 175.367 175.510 0.017 0.000 1.109 151 N CA 0.158 53.213 53.050 0.008 0.000 0.855 151 N CB 0.962 39.450 38.487 0.001 0.000 0.974 151 N HN 0.012 nan 8.380 nan 0.000 0.482 152 S N 0.562 116.277 115.700 0.024 0.000 2.499 152 S HA 0.190 4.659 4.470 -0.000 0.000 0.279 152 S C 0.336 174.962 174.600 0.044 0.000 1.219 152 S CA -0.502 57.718 58.200 0.032 0.000 1.062 152 S CB 1.221 64.441 63.200 0.035 0.000 0.978 152 S HN -0.034 nan 8.310 nan 0.000 0.489 153 D N 2.317 122.743 120.400 0.042 0.000 2.360 153 D HA 0.116 4.756 4.640 -0.000 0.000 0.210 153 D C 0.314 176.651 176.300 0.062 0.000 1.047 153 D CA 0.186 54.216 54.000 0.050 0.000 0.854 153 D CB 0.188 41.011 40.800 0.038 0.000 0.936 153 D HN 0.448 nan 8.370 nan 0.000 0.514 154 R N 0.685 121.221 120.500 0.060 0.000 2.502 154 R HA -0.039 4.301 4.340 -0.000 0.000 0.292 154 R C 1.265 177.625 176.300 0.100 0.000 0.998 154 R CA -0.043 56.097 56.100 0.068 0.000 1.056 154 R CB 0.492 30.825 30.300 0.055 0.000 0.939 154 R HN 0.143 nan 8.270 nan 0.000 0.411 155 C N 2.638 122.010 119.300 0.120 0.000 2.403 155 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 155 C C 2.755 177.877 174.990 0.221 0.000 1.248 155 C CA 1.179 60.315 59.018 0.197 0.000 1.762 155 C CB -0.628 27.225 27.740 0.189 0.000 2.014 155 C HN 0.804 nan 8.230 nan 0.000 0.486 156 Q N -0.015 119.863 119.800 0.129 0.000 2.050 156 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 156 Q C 1.800 177.818 176.000 0.030 0.000 0.980 156 Q CA 2.049 57.890 55.803 0.063 0.000 0.840 156 Q CB -0.233 28.527 28.738 0.036 0.000 0.898 156 Q HN 0.631 nan 8.270 nan 0.000 0.424 157 D N 0.405 120.837 120.400 0.052 0.000 2.117 157 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 157 D C 1.989 178.328 176.300 0.066 0.000 0.987 157 D CA 1.182 55.210 54.000 0.046 0.000 0.829 157 D CB -0.166 40.665 40.800 0.051 0.000 0.961 157 D HN 0.383 nan 8.370 nan 0.000 0.460 158 I N 0.752 121.395 120.570 0.121 0.000 2.226 158 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 158 I C 2.721 178.933 176.117 0.157 0.000 1.100 158 I CA 0.825 62.233 61.300 0.180 0.000 1.374 158 I CB -0.241 37.919 38.000 0.266 0.000 1.057 158 I HN -0.047 nan 8.210 nan 0.000 0.413 159 R N 1.337 121.861 120.500 0.039 0.000 2.088 159 R HA -0.218 4.121 4.340 -0.000 0.000 0.232 159 R C 2.189 178.338 176.300 -0.252 0.000 1.136 159 R CA 2.329 58.139 56.100 -0.484 0.000 0.926 159 R CB -0.268 29.530 30.300 -0.837 0.000 0.837 159 R HN 0.317 nan 8.270 nan 0.000 0.429 160 N N 0.981 119.576 118.700 -0.175 0.000 2.060 160 N HA -0.232 4.508 4.740 -0.000 0.000 0.195 160 N C 1.790 177.295 175.510 -0.009 0.000 1.028 160 N CA 1.346 54.327 53.050 -0.115 0.000 0.861 160 N CB -0.468 37.970 38.487 -0.081 0.000 1.029 160 N HN 0.279 nan 8.380 nan 0.000 0.428 161 L N 0.216 121.463 121.223 0.039 0.000 2.083 161 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 161 L C 2.060 179.013 176.870 0.138 0.000 1.083 161 L CA 1.171 56.071 54.840 0.100 0.000 0.752 161 L CB -0.318 41.801 42.059 0.101 0.000 0.899 161 L HN 0.169 nan 8.230 nan 0.000 0.433 162 A N -0.666 122.240 122.820 0.143 0.000 1.969 162 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 162 A C 2.030 179.730 177.584 0.194 0.000 1.169 162 A CA 1.307 53.470 52.037 0.210 0.000 0.635 162 A CB -0.717 18.451 19.000 0.280 0.000 0.810 162 A HN 0.480 nan 8.150 nan 0.000 0.445 163 F N 0.849 120.727 119.950 -0.121 0.000 2.031 163 F HA -0.146 4.381 4.527 -0.000 0.000 0.295 163 F C 1.944 177.543 175.800 -0.335 0.000 1.133 163 F CA 1.756 59.496 58.000 -0.433 0.000 1.188 163 F CB -0.595 37.939 39.000 -0.778 0.000 0.974 163 F HN 0.138 nan 8.300 nan 0.000 0.473 164 L N 0.247 121.191 121.223 -0.464 0.000 2.013 164 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 164 L C 2.813 179.458 176.870 -0.375 0.000 1.073 164 L CA 1.584 56.085 54.840 -0.566 0.000 0.753 164 L CB -1.866 40.059 42.059 -0.222 0.000 0.890 164 L HN 0.424 nan 8.230 nan 0.000 0.432 165 G N 0.387 109.130 108.800 -0.095 0.000 2.529 165 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 165 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 165 G C 1.572 176.346 174.900 -0.209 0.000 1.177 165 G CA 1.113 46.129 45.100 -0.140 0.000 0.773 165 G HN 0.314 nan 8.290 nan 0.000 0.573 166 I N 1.279 121.763 120.570 -0.144 0.000 2.286 166 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 166 I C 3.271 179.243 176.117 -0.242 0.000 1.115 166 I CA 0.871 62.097 61.300 -0.123 0.000 1.392 166 I CB -0.154 37.861 38.000 0.023 0.000 1.065 166 I HN 0.279 nan 8.210 nan 0.000 0.418 167 A N 0.114 122.659 122.820 -0.458 0.000 1.877 167 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 167 A C 2.259 179.707 177.584 -0.226 0.000 1.186 167 A CA 1.670 53.459 52.037 -0.415 0.000 0.620 167 A CB -1.011 17.617 19.000 -0.621 0.000 0.822 167 A HN 0.527 nan 8.150 nan 0.000 0.443 168 Y N 0.656 120.769 120.300 -0.312 0.000 2.163 168 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 168 Y C 2.273 178.039 175.900 -0.223 0.000 1.136 168 Y CA 1.981 59.944 58.100 -0.228 0.000 1.147 168 Y CB -0.491 37.781 38.460 -0.314 0.000 0.987 168 Y HN 0.486 nan 8.280 nan 0.000 0.509 169 N N -1.108 117.498 118.700 -0.157 0.000 2.084 169 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 169 N C 1.624 177.026 175.510 -0.181 0.000 1.030 169 N CA 2.002 54.965 53.050 -0.145 0.000 0.849 169 N CB -0.214 38.241 38.487 -0.053 0.000 1.012 169 N HN 0.513 nan 8.380 nan 0.000 0.423 170 T N -1.749 112.708 114.554 -0.161 0.000 3.065 170 T HA 0.122 4.472 4.350 -0.000 0.000 0.252 170 T C 1.046 175.632 174.700 -0.189 0.000 1.099 170 T CA 0.083 62.096 62.100 -0.144 0.000 1.063 170 T CB -0.013 68.795 68.868 -0.099 0.000 0.948 170 T HN 0.231 nan 8.240 nan 0.000 0.506 171 L N -0.370 120.710 121.223 -0.238 0.000 4.179 171 L HA -0.138 4.202 4.340 -0.000 0.000 0.418 171 L C 0.271 176.974 176.870 -0.277 0.000 1.168 171 L CA 0.399 55.072 54.840 -0.277 0.000 0.972 171 L CB -2.048 39.825 42.059 -0.310 0.000 2.005 171 L HN 0.455 nan 8.230 nan 0.000 0.935 172 L N -0.351 120.752 121.223 -0.200 0.000 2.436 172 L HA 0.268 4.608 4.340 -0.000 0.000 0.265 172 L C 1.291 178.077 176.870 -0.140 0.000 1.168 172 L CA -0.242 54.507 54.840 -0.152 0.000 0.815 172 L CB 0.508 42.522 42.059 -0.076 0.000 1.109 172 L HN 0.116 nan 8.230 nan 0.000 0.462 173 R N 1.753 122.192 120.500 -0.101 0.000 2.539 173 R HA 0.143 4.483 4.340 -0.000 0.000 0.275 173 R C 1.449 177.773 176.300 0.040 0.000 1.077 173 R CA -0.301 55.772 56.100 -0.046 0.000 1.097 173 R CB 0.671 30.970 30.300 -0.001 0.000 1.018 173 R HN 0.654 nan 8.270 nan 0.000 0.483 174 I N -0.467 120.164 120.570 0.103 0.000 2.315 174 I HA -0.237 3.932 4.170 -0.000 0.000 0.251 174 I C 1.836 178.017 176.117 0.107 0.000 1.125 174 I CA 1.795 63.190 61.300 0.157 0.000 1.392 174 I CB -0.492 37.627 38.000 0.199 0.000 1.065 174 I HN 0.595 nan 8.210 nan 0.000 0.424 175 A N 1.216 124.088 122.820 0.087 0.000 2.015 175 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 175 A C 2.200 179.826 177.584 0.070 0.000 1.163 175 A CA 1.743 53.825 52.037 0.076 0.000 0.646 175 A CB -0.552 18.501 19.000 0.088 0.000 0.806 175 A HN 0.642 nan 8.150 nan 0.000 0.448 176 E N -0.396 119.846 120.200 0.069 0.000 2.170 176 E HA 0.013 4.362 4.350 -0.000 0.000 0.191 176 E C 1.756 178.419 176.600 0.105 0.000 0.981 176 E CA 0.724 57.166 56.400 0.071 0.000 0.830 176 E CB -0.149 29.574 29.700 0.040 0.000 0.775 176 E HN 0.685 nan 8.360 nan 0.000 0.470 177 I N 1.176 121.822 120.570 0.127 0.000 2.315 177 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 177 I C 2.415 178.685 176.117 0.255 0.000 1.117 177 I CA 0.720 62.149 61.300 0.214 0.000 1.404 177 I CB -0.284 37.862 38.000 0.243 0.000 1.071 177 I HN 0.050 nan 8.210 nan 0.000 0.419 178 A N 0.698 123.599 122.820 0.136 0.000 2.172 178 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 178 A C 2.270 179.834 177.584 -0.033 0.000 1.154 178 A CA 1.086 53.149 52.037 0.045 0.000 0.701 178 A CB -0.439 18.535 19.000 -0.043 0.000 0.789 178 A HN 0.361 nan 8.150 nan 0.000 0.465 179 R N -0.901 119.644 120.500 0.075 0.000 2.334 179 R HA 0.288 4.628 4.340 -0.000 0.000 0.212 179 R C -0.294 176.176 176.300 0.283 0.000 0.897 179 R CA -0.219 55.972 56.100 0.151 0.000 1.056 179 R CB 0.080 30.464 30.300 0.140 0.000 1.046 179 R HN 0.448 nan 8.270 nan 0.000 0.513 180 I N 3.438 124.156 120.570 0.246 0.000 2.683 180 I HA -0.057 4.113 4.170 -0.000 0.000 0.286 180 I C 0.450 176.723 176.117 0.260 0.000 1.175 180 I CA 0.583 62.011 61.300 0.214 0.000 1.429 180 I CB 0.274 38.386 38.000 0.187 0.000 1.371 180 I HN 0.021 nan 8.210 nan 0.000 0.569 181 R N 4.695 125.294 120.500 0.165 0.000 2.538 181 R HA 0.417 4.757 4.340 -0.000 0.000 0.292 181 R C 0.404 176.712 176.300 0.012 0.000 1.008 181 R CA -0.802 55.351 56.100 0.089 0.000 0.896 181 R CB 1.270 31.540 30.300 -0.050 0.000 1.187 181 R HN 0.368 nan 8.270 nan 0.000 0.440 182 V N 3.076 122.986 119.914 -0.007 0.000 2.352 182 V HA -0.491 3.629 4.120 -0.000 0.000 0.247 182 V C 2.384 178.457 176.094 -0.035 0.000 1.073 182 V CA 3.007 65.289 62.300 -0.031 0.000 1.104 182 V CB -0.980 30.811 31.823 -0.053 0.000 0.847 182 V HN 1.014 nan 8.190 nan 0.000 0.472 183 K N 0.127 120.496 120.400 -0.051 0.000 2.520 183 K HA -0.226 4.094 4.320 -0.000 0.000 0.197 183 K C 1.055 177.608 176.600 -0.078 0.000 1.044 183 K CA 2.111 58.358 56.287 -0.066 0.000 0.938 183 K CB -0.334 32.121 32.500 -0.074 0.000 0.767 183 K HN 0.554 nan 8.250 nan 0.000 0.481 184 D N 0.633 121.011 120.400 -0.037 0.000 2.339 184 D HA 0.149 4.788 4.640 -0.000 0.000 0.217 184 D C 0.137 176.462 176.300 0.042 0.000 1.050 184 D CA 0.277 54.267 54.000 -0.015 0.000 0.856 184 D CB 0.194 41.028 40.800 0.056 0.000 0.922 184 D HN 0.303 nan 8.370 nan 0.000 0.518 185 I N 0.996 121.578 120.570 0.020 0.000 2.359 185 I HA 0.173 4.343 4.170 -0.000 0.000 0.294 185 I C 0.478 176.617 176.117 0.037 0.000 0.987 185 I CA -0.365 60.969 61.300 0.056 0.000 1.225 185 I CB 1.558 39.578 38.000 0.032 0.000 1.366 185 I HN -0.205 nan 8.210 nan 0.000 0.466 186 S N 6.193 121.948 115.700 0.091 0.000 2.810 186 S HA 0.736 5.206 4.470 -0.000 0.000 0.315 186 S C -0.674 173.967 174.600 0.068 0.000 1.138 186 S CA -1.197 57.049 58.200 0.077 0.000 0.889 186 S CB 1.930 65.222 63.200 0.154 0.000 1.236 186 S HN 0.417 nan 8.310 nan 0.000 0.548 187 R N 0.195 120.727 120.500 0.054 0.000 2.750 187 R HA 0.676 5.016 4.340 -0.000 0.000 0.281 187 R C -0.948 175.375 176.300 0.039 0.000 0.972 187 R CA -0.589 55.535 56.100 0.041 0.000 0.912 187 R CB 1.062 31.378 30.300 0.027 0.000 1.187 187 R HN 0.698 nan 8.270 nan 0.000 0.464 188 T N 1.166 115.739 114.554 0.032 0.000 2.882 188 T HA 0.092 4.442 4.350 -0.000 0.000 0.287 188 T C 0.647 175.360 174.700 0.021 0.000 0.992 188 T CA -0.483 61.632 62.100 0.025 0.000 1.076 188 T CB 0.921 69.801 68.868 0.020 0.000 0.961 188 T HN 0.325 nan 8.240 nan 0.000 0.490 189 D N 2.481 122.891 120.400 0.018 0.000 2.271 189 D HA -0.071 4.569 4.640 -0.000 0.000 0.207 189 D C 2.134 178.443 176.300 0.014 0.000 0.983 189 D CA 1.055 55.064 54.000 0.015 0.000 0.878 189 D CB -0.273 40.534 40.800 0.013 0.000 0.920 189 D HN 0.752 nan 8.370 nan 0.000 0.479 190 G N -0.398 108.411 108.800 0.015 0.000 2.443 190 G HA2 0.094 4.054 3.960 -0.000 0.000 0.219 190 G HA3 0.094 4.054 3.960 -0.000 0.000 0.219 190 G C 1.202 176.113 174.900 0.018 0.000 1.131 190 G CA 0.735 45.844 45.100 0.016 0.000 0.775 190 G HN 0.508 nan 8.290 nan 0.000 0.547 191 G N -0.501 108.311 108.800 0.020 0.000 2.145 191 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.176 191 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.176 191 G C 0.165 175.081 174.900 0.026 0.000 1.013 191 G CA 0.130 45.243 45.100 0.021 0.000 0.689 191 G HN 0.983 nan 8.290 nan 0.000 0.506 192 R N -0.806 119.711 120.500 0.028 0.000 2.750 192 R HA 0.835 5.175 4.340 -0.000 0.000 0.281 192 R C 0.427 176.748 176.300 0.035 0.000 0.972 192 R CA -1.301 54.819 56.100 0.033 0.000 0.912 192 R CB 1.198 31.517 30.300 0.033 0.000 1.187 192 R HN 0.134 nan 8.270 nan 0.000 0.464 193 M N 2.096 121.721 119.600 0.041 0.000 2.232 193 M HA 0.200 4.680 4.480 -0.000 0.000 0.321 193 M C -0.381 175.944 176.300 0.042 0.000 1.101 193 M CA 0.041 55.368 55.300 0.045 0.000 1.181 193 M CB 0.570 33.201 32.600 0.051 0.000 1.432 193 M HN 0.578 nan 8.290 nan 0.000 0.457 194 L N 3.055 124.311 121.223 0.056 0.000 2.482 194 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 194 L C -1.478 175.450 176.870 0.096 0.000 0.967 194 L CA -0.300 54.565 54.840 0.042 0.000 0.851 194 L CB 1.306 43.378 42.059 0.021 0.000 1.242 194 L HN 0.610 nan 8.230 nan 0.000 0.404 195 I N 3.958 124.569 120.570 0.067 0.000 2.304 195 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 195 I C -0.404 175.778 176.117 0.109 0.000 1.018 195 I CA -0.637 60.734 61.300 0.118 0.000 1.260 195 I CB 0.845 38.892 38.000 0.078 0.000 1.390 195 I HN 0.560 nan 8.210 nan 0.000 0.475 196 H N 6.225 125.306 119.070 0.017 0.000 2.562 196 H HA 0.376 4.932 4.556 -0.000 0.000 0.352 196 H C 0.205 175.546 175.328 0.022 0.000 1.125 196 H CA -0.363 55.695 56.048 0.015 0.000 1.379 196 H CB 0.970 30.740 29.762 0.013 0.000 1.464 196 H HN 0.511 nan 8.280 nan 0.000 0.563 197 I N -0.031 120.609 120.570 0.116 0.000 2.778 197 I HA 0.512 4.682 4.170 -0.000 0.000 0.285 197 I C 0.489 176.651 176.117 0.075 0.000 1.236 197 I CA -0.758 60.592 61.300 0.082 0.000 1.089 197 I CB 0.482 38.506 38.000 0.040 0.000 1.601 197 I HN 0.506 nan 8.210 nan 0.000 0.573 198 G N 2.811 111.664 108.800 0.088 0.000 2.651 198 G HA2 0.334 4.294 3.960 -0.000 0.000 0.260 198 G HA3 0.334 4.294 3.960 -0.000 0.000 0.260 198 G C 0.314 175.252 174.900 0.063 0.000 1.216 198 G CA -0.780 44.362 45.100 0.069 0.000 0.913 198 G HN 0.780 nan 8.290 nan 0.000 0.535 199 R N -0.833 119.699 120.500 0.053 0.000 3.267 199 R HA -0.175 4.165 4.340 -0.000 0.000 0.254 199 R C 1.146 177.477 176.300 0.051 0.000 0.993 199 R CA 0.566 56.699 56.100 0.054 0.000 0.670 199 R CB -2.115 28.225 30.300 0.068 0.000 1.125 199 R HN 0.983 nan 8.270 nan 0.000 0.434 200 T N -2.468 112.110 114.554 0.041 0.000 2.750 200 T HA 0.066 4.416 4.350 -0.000 0.000 0.351 200 T C 1.409 176.131 174.700 0.035 0.000 1.082 200 T CA 0.467 62.587 62.100 0.033 0.000 1.022 200 T CB 0.619 69.501 68.868 0.023 0.000 1.249 200 T HN 0.509 nan 8.240 nan 0.000 0.520 201 K N -1.162 119.256 120.400 0.029 0.000 2.308 201 K HA 0.223 4.543 4.320 -0.000 0.000 0.197 201 K C 0.386 177.006 176.600 0.034 0.000 1.049 201 K CA 0.009 56.317 56.287 0.036 0.000 0.991 201 K CB 0.223 32.743 32.500 0.034 0.000 0.836 201 K HN 0.501 nan 8.250 nan 0.000 0.500 202 T N 0.684 115.253 114.554 0.025 0.000 2.930 202 T HA 0.250 4.600 4.350 -0.000 0.000 0.290 202 T C 0.750 175.463 174.700 0.021 0.000 1.052 202 T CA -0.818 61.296 62.100 0.024 0.000 1.017 202 T CB 2.040 70.921 68.868 0.021 0.000 1.137 202 T HN 0.039 nan 8.240 nan 0.000 0.511 203 L N 1.167 122.402 121.223 0.019 0.000 2.046 203 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 203 L C 0.935 177.814 176.870 0.015 0.000 1.077 203 L CA 1.375 56.225 54.840 0.016 0.000 0.747 203 L CB 0.113 42.181 42.059 0.014 0.000 0.896 203 L HN 0.356 nan 8.230 nan 0.000 0.432 204 V N 0.394 120.317 119.914 0.014 0.000 2.294 204 V HA 0.212 4.332 4.120 -0.000 0.000 0.272 204 V C 0.099 176.200 176.094 0.011 0.000 1.027 204 V CA -0.435 61.873 62.300 0.013 0.000 0.823 204 V CB 1.169 33.000 31.823 0.013 0.000 1.030 204 V HN 0.191 nan 8.190 nan 0.000 0.457 205 S N 4.427 120.132 115.700 0.008 0.000 3.900 205 S HA 0.004 4.474 4.470 -0.000 0.000 0.248 205 S C 1.607 176.205 174.600 -0.003 0.000 1.310 205 S CA 0.775 58.977 58.200 0.002 0.000 0.915 205 S CB 0.309 63.510 63.200 0.002 0.000 1.588 205 S HN 1.008 nan 8.310 nan 0.000 0.472 206 T N 2.012 116.566 114.554 -0.000 0.000 2.896 206 T HA -0.225 4.124 4.350 -0.000 0.000 0.270 206 T C 1.606 176.299 174.700 -0.011 0.000 1.104 206 T CA 1.547 63.649 62.100 0.003 0.000 1.115 206 T CB -0.194 68.684 68.868 0.016 0.000 0.843 206 T HN 0.641 nan 8.240 nan 0.000 0.523 207 A N -0.594 122.206 122.820 -0.033 0.000 2.147 207 A HA 0.627 4.947 4.320 -0.000 0.000 0.211 207 A C 1.395 178.951 177.584 -0.047 0.000 1.160 207 A CA 0.857 52.859 52.037 -0.058 0.000 0.781 207 A CB -0.390 18.551 19.000 -0.098 0.000 0.842 207 A HN 1.157 nan 8.150 nan 0.000 0.475 208 G N -2.416 106.365 108.800 -0.032 0.000 2.362 208 G HA2 0.087 4.047 3.960 -0.000 0.000 0.517 208 G HA3 0.087 4.047 3.960 -0.000 0.000 0.517 208 G C 0.051 174.934 174.900 -0.028 0.000 1.256 208 G CA -0.265 44.816 45.100 -0.031 0.000 1.027 208 G HN 0.725 nan 8.290 nan 0.000 0.491 209 V N 0.435 120.327 119.914 -0.038 0.000 3.398 209 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 209 V C 0.307 176.360 176.094 -0.069 0.000 1.496 209 V CA 1.575 63.856 62.300 -0.032 0.000 1.044 209 V CB 0.250 32.060 31.823 -0.022 0.000 0.880 209 V HN 1.070 nan 8.190 nan 0.000 0.443 210 E N -0.208 119.933 120.200 -0.099 0.000 2.375 210 E HA 0.509 4.859 4.350 -0.000 0.000 0.280 210 E C -1.777 174.765 176.600 -0.096 0.000 0.972 210 E CA -1.026 55.287 56.400 -0.146 0.000 0.782 210 E CB 2.175 31.684 29.700 -0.317 0.000 1.229 210 E HN -0.072 nan 8.360 nan 0.000 0.439 211 K N 1.101 121.459 120.400 -0.070 0.000 2.270 211 K HA 0.663 4.983 4.320 -0.000 0.000 0.255 211 K C -0.998 175.581 176.600 -0.036 0.000 0.936 211 K CA -0.834 55.422 56.287 -0.051 0.000 0.809 211 K CB 2.210 34.685 32.500 -0.041 0.000 1.131 211 K HN 0.642 nan 8.250 nan 0.000 0.427 212 A N 4.229 127.029 122.820 -0.032 0.000 2.276 212 A HA 0.591 4.911 4.320 -0.000 0.000 0.316 212 A C -0.223 177.360 177.584 -0.002 0.000 1.229 212 A CA -0.763 51.266 52.037 -0.013 0.000 0.851 212 A CB 0.335 19.327 19.000 -0.014 0.000 1.165 212 A HN 0.633 nan 8.150 nan 0.000 0.513 213 L N 2.719 123.952 121.223 0.016 0.000 2.307 213 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 213 L C 1.260 178.154 176.870 0.040 0.000 1.051 213 L CA -0.633 54.224 54.840 0.028 0.000 0.804 213 L CB 1.400 43.486 42.059 0.045 0.000 1.197 213 L HN 0.940 nan 8.230 nan 0.000 0.431 214 S N 2.678 118.409 115.700 0.051 0.000 2.658 214 S HA 0.076 4.546 4.470 -0.000 0.000 0.249 214 S C 1.148 175.786 174.600 0.063 0.000 1.363 214 S CA -0.249 57.987 58.200 0.060 0.000 0.964 214 S CB 0.416 63.666 63.200 0.083 0.000 0.973 214 S HN 0.589 nan 8.310 nan 0.000 0.588 215 L N 0.393 121.652 121.223 0.060 0.000 2.044 215 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 215 L C 2.987 179.898 176.870 0.069 0.000 1.075 215 L CA 1.384 56.257 54.840 0.056 0.000 0.747 215 L CB -1.472 40.614 42.059 0.045 0.000 0.903 215 L HN 0.953 nan 8.230 nan 0.000 0.435 216 G N -0.286 108.563 108.800 0.082 0.000 2.418 216 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 216 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 216 G C 1.563 176.541 174.900 0.129 0.000 1.158 216 G CA 0.864 46.021 45.100 0.094 0.000 0.771 216 G HN 0.194 nan 8.290 nan 0.000 0.545 217 V N 0.917 120.923 119.914 0.154 0.000 2.515 217 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 217 V C 3.073 179.245 176.094 0.130 0.000 1.058 217 V CA 2.153 64.556 62.300 0.172 0.000 1.064 217 V CB -0.850 31.055 31.823 0.136 0.000 0.675 217 V HN 0.350 nan 8.190 nan 0.000 0.461 218 T N -0.465 114.149 114.554 0.100 0.000 2.746 218 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 218 T C 1.984 176.737 174.700 0.088 0.000 1.039 218 T CA 1.723 63.873 62.100 0.084 0.000 1.142 218 T CB -0.184 68.722 68.868 0.064 0.000 0.866 218 T HN 0.414 nan 8.240 nan 0.000 0.444 219 K N 0.506 120.956 120.400 0.084 0.000 2.063 219 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 219 K C 2.229 178.889 176.600 0.100 0.000 1.048 219 K CA 0.930 57.263 56.287 0.077 0.000 0.928 219 K CB -0.223 32.315 32.500 0.064 0.000 0.713 219 K HN 0.190 nan 8.250 nan 0.000 0.442 220 L N 0.794 122.091 121.223 0.123 0.000 2.012 220 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 220 L C 2.420 179.403 176.870 0.188 0.000 1.073 220 L CA 1.521 56.452 54.840 0.152 0.000 0.748 220 L CB -0.902 41.267 42.059 0.183 0.000 0.891 220 L HN 0.114 nan 8.230 nan 0.000 0.431 221 V N -0.483 119.541 119.914 0.182 0.000 2.358 221 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 221 V C 2.437 178.643 176.094 0.186 0.000 1.047 221 V CA 1.515 63.943 62.300 0.214 0.000 1.035 221 V CB -0.491 31.427 31.823 0.159 0.000 0.658 221 V HN 0.397 nan 8.190 nan 0.000 0.452 222 E N 0.046 120.316 120.200 0.118 0.000 2.160 222 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 222 E C 2.397 179.037 176.600 0.065 0.000 0.991 222 E CA 1.266 57.707 56.400 0.069 0.000 0.810 222 E CB -0.128 29.603 29.700 0.051 0.000 0.742 222 E HN 0.461 nan 8.360 nan 0.000 0.466 223 R N -0.229 120.336 120.500 0.109 0.000 2.115 223 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 223 R C 2.188 178.578 176.300 0.151 0.000 1.100 223 R CA 1.289 57.454 56.100 0.107 0.000 0.980 223 R CB -0.369 30.003 30.300 0.121 0.000 0.875 223 R HN 0.444 nan 8.270 nan 0.000 0.445 224 W N 0.958 122.283 121.300 0.041 0.000 2.418 224 W HA -0.129 4.531 4.660 -0.000 0.000 0.292 224 W C 1.207 177.732 176.519 0.009 0.000 1.213 224 W CA 0.786 58.158 57.345 0.044 0.000 1.283 224 W CB -0.067 29.438 29.460 0.074 0.000 1.119 224 W HN 0.061 nan 8.180 nan 0.000 0.542 225 I N 1.883 122.301 120.570 -0.254 0.000 2.202 225 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 225 I C 2.277 178.204 176.117 -0.317 0.000 1.091 225 I CA 1.871 62.935 61.300 -0.395 0.000 1.368 225 I CB -0.816 37.082 38.000 -0.170 0.000 1.058 225 I HN -0.049 nan 8.210 nan 0.000 0.410 226 S N -0.568 115.029 115.700 -0.172 0.000 2.763 226 S HA 0.160 4.630 4.470 -0.000 0.000 0.237 226 S C 0.746 175.272 174.600 -0.124 0.000 0.966 226 S CA -0.142 57.982 58.200 -0.127 0.000 1.017 226 S CB 0.469 63.631 63.200 -0.063 0.000 0.780 226 S HN 0.265 nan 8.310 nan 0.000 0.476 227 V N 0.483 120.279 119.914 -0.198 0.000 3.363 227 V HA 0.162 4.282 4.120 -0.000 0.000 0.270 227 V C 1.581 177.533 176.094 -0.236 0.000 1.667 227 V CA 0.854 63.073 62.300 -0.136 0.000 1.034 227 V CB 0.516 32.324 31.823 -0.025 0.000 0.857 227 V HN 0.675 nan 8.190 nan 0.000 0.410 228 S N -0.342 115.057 115.700 -0.502 0.000 2.499 228 S HA 0.334 4.804 4.470 -0.000 0.000 0.225 228 S C 1.511 175.873 174.600 -0.397 0.000 1.050 228 S CA 0.863 58.663 58.200 -0.666 0.000 0.928 228 S CB 0.781 62.959 63.200 -1.702 0.000 0.803 228 S HN 1.758 nan 8.310 nan 0.000 0.506 229 G N 1.564 110.151 108.800 -0.355 0.000 2.298 229 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.287 229 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.287 229 G C 0.502 175.279 174.900 -0.205 0.000 1.075 229 G CA 0.332 45.300 45.100 -0.221 0.000 0.960 229 G HN 1.430 nan 8.290 nan 0.000 0.502 230 V N -3.503 116.253 119.914 -0.263 0.000 3.649 230 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 230 V C 2.413 178.432 176.094 -0.125 0.000 1.281 230 V CA 1.536 63.731 62.300 -0.174 0.000 1.143 230 V CB 0.030 31.745 31.823 -0.180 0.000 0.892 230 V HN 1.239 nan 8.190 nan 0.000 0.441 231 A N 0.841 123.582 122.820 -0.132 0.000 1.929 231 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 231 A C 1.750 179.288 177.584 -0.078 0.000 1.176 231 A CA 1.630 53.609 52.037 -0.097 0.000 0.628 231 A CB -0.760 18.184 19.000 -0.093 0.000 0.816 231 A HN 0.495 nan 8.150 nan 0.000 0.444 232 D N 0.085 120.439 120.400 -0.077 0.000 2.382 232 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 232 D C 0.349 176.617 176.300 -0.054 0.000 1.026 232 D CA 2.026 55.990 54.000 -0.061 0.000 0.913 232 D CB -0.021 40.744 40.800 -0.058 0.000 0.894 232 D HN 0.497 nan 8.370 nan 0.000 0.453 233 D N -2.738 117.626 120.400 -0.060 0.000 2.602 233 D HA 0.167 4.807 4.640 -0.000 0.000 0.245 233 D C -2.245 174.013 176.300 -0.070 0.000 1.325 233 D CA -2.091 51.873 54.000 -0.060 0.000 0.952 233 D CB 1.833 42.598 40.800 -0.059 0.000 1.317 233 D HN -0.244 nan 8.370 nan 0.000 0.577 234 P HA -0.089 nan 4.420 nan 0.000 0.220 234 P C 0.864 178.110 177.300 -0.089 0.000 1.144 234 P CA 0.816 63.873 63.100 -0.071 0.000 0.800 234 P CB 0.317 31.979 31.700 -0.063 0.000 0.772 235 N N -1.438 117.200 118.700 -0.104 0.000 2.467 235 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 235 N C 0.379 175.752 175.510 -0.228 0.000 1.106 235 N CA 0.408 53.367 53.050 -0.153 0.000 0.892 235 N CB -0.413 37.992 38.487 -0.136 0.000 0.969 235 N HN 0.215 nan 8.380 nan 0.000 0.454 236 N N 0.744 119.351 118.700 -0.156 0.000 2.416 236 N HA -0.033 4.707 4.740 -0.000 0.000 0.246 236 N C -0.245 175.193 175.510 -0.121 0.000 1.260 236 N CA 0.352 53.323 53.050 -0.132 0.000 0.897 236 N CB 0.352 38.809 38.487 -0.050 0.000 1.110 236 N HN 0.117 nan 8.380 nan 0.000 0.439 237 Y N 1.226 121.551 120.300 0.040 0.000 2.346 237 Y HA 0.033 4.583 4.550 -0.000 0.000 0.330 237 Y C 1.835 177.770 175.900 0.059 0.000 1.178 237 Y CA -0.495 57.643 58.100 0.063 0.000 1.331 237 Y CB 0.983 39.502 38.460 0.098 0.000 1.253 237 Y HN 0.422 nan 8.280 nan 0.000 0.529 238 L N 2.233 123.576 121.223 0.200 0.000 2.013 238 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 238 L C -0.065 176.803 176.870 -0.003 0.000 1.073 238 L CA 1.724 56.550 54.840 -0.023 0.000 0.753 238 L CB -0.073 41.836 42.059 -0.251 0.000 0.890 238 L HN 0.499 nan 8.230 nan 0.000 0.432 239 F N -1.602 118.547 119.950 0.332 0.000 2.470 239 F HA 0.409 4.936 4.527 -0.000 0.000 0.329 239 F C 0.522 176.457 175.800 0.225 0.000 1.072 239 F CA -0.842 57.305 58.000 0.244 0.000 0.989 239 F CB 1.346 40.341 39.000 -0.008 0.000 1.193 239 F HN 0.120 nan 8.300 nan 0.000 0.481 240 C N -0.387 119.179 119.300 0.442 0.000 3.284 240 C HA 0.630 5.090 4.460 -0.000 0.000 0.348 240 C C -0.559 174.559 174.990 0.213 0.000 1.448 240 C CA -1.729 57.464 59.018 0.291 0.000 1.223 240 C CB 1.376 29.305 27.740 0.314 0.000 1.588 240 C HN 0.918 nan 8.230 nan 0.000 0.451 241 R N 0.259 120.850 120.500 0.150 0.000 2.822 241 R HA 0.636 4.976 4.340 -0.000 0.000 0.277 241 R C -1.027 175.363 176.300 0.150 0.000 1.102 241 R CA -0.200 55.962 56.100 0.102 0.000 1.207 241 R CB 0.195 30.540 30.300 0.074 0.000 1.139 241 R HN 0.638 nan 8.270 nan 0.000 0.557 242 V N 1.379 121.355 119.914 0.103 0.000 2.697 242 V HA 0.227 4.347 4.120 -0.000 0.000 0.296 242 V C -0.494 175.641 176.094 0.068 0.000 1.140 242 V CA -0.795 61.574 62.300 0.116 0.000 0.921 242 V CB 1.757 33.663 31.823 0.138 0.000 1.036 242 V HN 0.707 nan 8.190 nan 0.000 0.438 243 R N 1.979 122.516 120.500 0.062 0.000 2.541 243 R HA 0.476 4.816 4.340 -0.000 0.000 0.254 243 R C 1.345 177.668 176.300 0.037 0.000 1.130 243 R CA -0.716 55.410 56.100 0.043 0.000 1.152 243 R CB 0.758 31.081 30.300 0.039 0.000 1.222 243 R HN 0.583 nan 8.270 nan 0.000 0.579 244 K N 0.905 121.323 120.400 0.029 0.000 2.108 244 K HA -0.305 4.014 4.320 -0.000 0.000 0.219 244 K C 1.182 177.799 176.600 0.028 0.000 1.054 244 K CA 2.608 58.910 56.287 0.025 0.000 0.945 244 K CB -0.318 32.195 32.500 0.021 0.000 0.728 244 K HN 0.606 nan 8.250 nan 0.000 0.462 245 N N -0.602 118.115 118.700 0.030 0.000 2.485 245 N HA 0.034 4.774 4.740 -0.000 0.000 0.199 245 N C 0.383 175.916 175.510 0.038 0.000 1.236 245 N CA 0.793 53.861 53.050 0.030 0.000 0.852 245 N CB 0.280 38.783 38.487 0.026 0.000 1.018 245 N HN 0.281 nan 8.380 nan 0.000 0.457 246 G N -0.649 108.179 108.800 0.047 0.000 2.366 246 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.299 246 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.299 246 G C -0.553 174.389 174.900 0.070 0.000 1.020 246 G CA 0.505 45.642 45.100 0.062 0.000 1.026 246 G HN 0.445 nan 8.290 nan 0.000 0.512 247 V N 0.218 120.174 119.914 0.069 0.000 2.483 247 V HA 0.790 4.910 4.120 -0.000 0.000 0.297 247 V C 0.735 176.880 176.094 0.085 0.000 1.027 247 V CA -0.192 62.145 62.300 0.063 0.000 0.855 247 V CB 1.515 33.362 31.823 0.039 0.000 0.995 247 V HN 1.317 nan 8.190 nan 0.000 0.424 248 A N 4.909 127.785 122.820 0.092 0.000 2.386 248 A HA 0.746 5.066 4.320 -0.000 0.000 0.246 248 A C 0.435 178.068 177.584 0.081 0.000 1.089 248 A CA 0.388 52.502 52.037 0.128 0.000 0.790 248 A CB 0.595 19.627 19.000 0.053 0.000 1.042 248 A HN 1.914 nan 8.150 nan 0.000 0.497 249 A N 2.374 125.261 122.820 0.111 0.000 3.156 249 A HA 0.612 4.932 4.320 -0.000 0.000 0.311 249 A C -2.648 174.993 177.584 0.095 0.000 1.129 249 A CA -1.141 50.944 52.037 0.079 0.000 0.809 249 A CB -0.032 19.014 19.000 0.076 0.000 1.257 249 A HN 0.597 nan 8.150 nan 0.000 0.491 250 P HA 0.337 nan 4.420 nan 0.000 0.270 250 P C 0.124 177.473 177.300 0.081 0.000 1.227 250 P CA 0.324 63.469 63.100 0.075 0.000 0.788 250 P CB 0.760 32.466 31.700 0.010 0.000 0.926 251 S N -0.360 115.404 115.700 0.106 0.000 2.558 251 S HA 0.602 5.072 4.470 -0.000 0.000 0.277 251 S C -0.738 173.903 174.600 0.068 0.000 1.143 251 S CA -0.072 58.190 58.200 0.103 0.000 0.865 251 S CB 0.738 64.032 63.200 0.157 0.000 1.102 251 S HN 0.353 nan 8.310 nan 0.000 0.454 252 A N 1.997 124.803 122.820 -0.023 0.000 2.538 252 A HA 0.415 4.735 4.320 -0.000 0.000 0.269 252 A C 1.216 178.717 177.584 -0.138 0.000 1.231 252 A CA 0.822 52.731 52.037 -0.214 0.000 0.948 252 A CB -0.338 18.558 19.000 -0.175 0.000 1.110 252 A HN 1.194 nan 8.150 nan 0.000 0.529 253 T N -4.803 109.799 114.554 0.079 0.000 3.010 253 T HA 0.276 4.626 4.350 -0.000 0.000 0.252 253 T C 0.650 175.518 174.700 0.280 0.000 0.963 253 T CA 0.698 62.887 62.100 0.148 0.000 0.952 253 T CB -0.004 68.911 68.868 0.079 0.000 1.182 253 T HN 0.231 nan 8.240 nan 0.000 0.495 254 S N 2.411 118.285 115.700 0.290 0.000 2.530 254 S HA 0.491 4.961 4.470 -0.000 0.000 0.322 254 S C -0.494 174.198 174.600 0.154 0.000 1.085 254 S CA -0.821 57.494 58.200 0.193 0.000 1.096 254 S CB 0.921 64.188 63.200 0.111 0.000 0.988 254 S HN 0.640 nan 8.310 nan 0.000 0.466 255 Q N 4.341 124.048 119.800 -0.154 0.000 2.193 255 Q HA 0.545 4.885 4.340 -0.000 0.000 0.246 255 Q C -0.553 175.343 176.000 -0.173 0.000 0.959 255 Q CA -0.945 54.575 55.803 -0.470 0.000 0.904 255 Q CB 0.863 28.973 28.738 -1.048 0.000 1.238 255 Q HN 0.608 nan 8.270 nan 0.000 0.469 256 L N 2.557 123.710 121.223 -0.117 0.000 2.490 256 L HA 0.042 4.382 4.340 -0.000 0.000 0.274 256 L C 0.394 177.206 176.870 -0.096 0.000 1.201 256 L CA -0.097 54.696 54.840 -0.078 0.000 0.869 256 L CB 0.809 42.814 42.059 -0.089 0.000 1.123 256 L HN 0.901 nan 8.230 nan 0.000 0.484 257 S N 0.259 115.915 115.700 -0.072 0.000 2.572 257 S HA 0.019 4.489 4.470 -0.000 0.000 0.279 257 S C 1.239 175.800 174.600 -0.065 0.000 1.341 257 S CA -0.226 57.942 58.200 -0.053 0.000 1.043 257 S CB 1.196 64.378 63.200 -0.030 0.000 0.887 257 S HN 0.779 nan 8.310 nan 0.000 0.516 258 T N -0.416 114.121 114.554 -0.029 0.000 3.007 258 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 258 T C 1.629 176.318 174.700 -0.020 0.000 1.107 258 T CA 0.859 62.949 62.100 -0.018 0.000 1.118 258 T CB -0.326 68.561 68.868 0.032 0.000 0.889 258 T HN 0.625 nan 8.240 nan 0.000 0.506 259 R N 2.172 122.660 120.500 -0.020 0.000 2.066 259 R HA 0.206 4.546 4.340 -0.000 0.000 0.232 259 R C 2.602 178.873 176.300 -0.047 0.000 1.131 259 R CA 1.639 57.730 56.100 -0.016 0.000 0.955 259 R CB -1.228 29.066 30.300 -0.010 0.000 0.851 259 R HN 0.433 nan 8.270 nan 0.000 0.432 260 A N 0.634 123.402 122.820 -0.086 0.000 1.908 260 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 260 A C 2.252 179.690 177.584 -0.243 0.000 1.181 260 A CA 1.616 53.569 52.037 -0.140 0.000 0.627 260 A CB -0.676 18.233 19.000 -0.151 0.000 0.818 260 A HN 0.353 nan 8.150 nan 0.000 0.445 261 L N -0.835 120.202 121.223 -0.309 0.000 1.994 261 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 261 L C 2.586 179.350 176.870 -0.177 0.000 1.071 261 L CA 1.888 56.405 54.840 -0.539 0.000 0.745 261 L CB -0.891 40.918 42.059 -0.417 0.000 0.892 261 L HN 0.461 nan 8.230 nan 0.000 0.431 262 E N 0.203 120.424 120.200 0.035 0.000 2.171 262 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 262 E C 2.170 178.847 176.600 0.128 0.000 0.997 262 E CA 1.059 57.564 56.400 0.176 0.000 0.810 262 E CB -0.323 29.437 29.700 0.100 0.000 0.738 262 E HN 0.602 nan 8.360 nan 0.000 0.467 263 G N 0.987 109.791 108.800 0.006 0.000 2.422 263 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 263 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 263 G C 1.556 176.452 174.900 -0.006 0.000 1.140 263 G CA 0.403 45.501 45.100 -0.002 0.000 0.775 263 G HN 0.131 nan 8.290 nan 0.000 0.545 264 I N -0.386 120.115 120.570 -0.116 0.000 2.202 264 I HA -0.091 4.079 4.170 -0.000 0.000 0.242 264 I C 2.415 178.558 176.117 0.043 0.000 1.091 264 I CA 0.807 62.017 61.300 -0.150 0.000 1.368 264 I CB -0.284 37.439 38.000 -0.461 0.000 1.058 264 I HN 0.044 nan 8.210 nan 0.000 0.410 265 F N 1.205 121.215 119.950 0.099 0.000 2.095 265 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 265 F C 2.633 178.618 175.800 0.307 0.000 1.104 265 F CA 1.843 59.972 58.000 0.216 0.000 1.232 265 F CB -0.642 38.474 39.000 0.195 0.000 0.987 265 F HN 0.094 nan 8.300 nan 0.000 0.475 266 E N 0.133 120.562 120.200 0.383 0.000 2.033 266 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 266 E C 2.370 179.115 176.600 0.241 0.000 1.011 266 E CA 1.304 57.850 56.400 0.243 0.000 0.815 266 E CB -0.289 29.488 29.700 0.129 0.000 0.755 266 E HN 0.311 nan 8.360 nan 0.000 0.451 267 A N 0.158 123.089 122.820 0.185 0.000 1.883 267 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 267 A C 2.418 180.126 177.584 0.206 0.000 1.186 267 A CA 2.275 54.402 52.037 0.149 0.000 0.624 267 A CB -1.124 17.926 19.000 0.083 0.000 0.822 267 A HN 0.374 nan 8.150 nan 0.000 0.444 268 T N -1.274 113.452 114.554 0.286 0.000 2.803 268 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 268 T C 1.873 176.867 174.700 0.489 0.000 1.052 268 T CA 1.501 63.827 62.100 0.377 0.000 1.136 268 T CB -0.424 68.701 68.868 0.429 0.000 0.864 268 T HN 0.669 nan 8.240 nan 0.000 0.467 269 H N 1.019 120.310 119.070 0.368 0.000 2.428 269 H HA 0.123 4.679 4.556 -0.000 0.000 0.296 269 H C 2.526 177.876 175.328 0.035 0.000 1.062 269 H CA 1.154 57.176 56.048 -0.042 0.000 1.350 269 H CB 0.008 29.546 29.762 -0.373 0.000 1.403 269 H HN 0.263 nan 8.280 nan 0.000 0.533 270 R N 0.137 120.763 120.500 0.209 0.000 2.075 270 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 270 R C 2.564 178.899 176.300 0.058 0.000 1.126 270 R CA 1.192 57.374 56.100 0.136 0.000 0.963 270 R CB -0.224 30.146 30.300 0.117 0.000 0.858 270 R HN 0.279 nan 8.270 nan 0.000 0.435 271 L N 0.735 121.998 121.223 0.067 0.000 2.012 271 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 271 L C 1.983 178.826 176.870 -0.045 0.000 1.073 271 L CA 1.802 56.660 54.840 0.029 0.000 0.748 271 L CB -0.165 41.933 42.059 0.066 0.000 0.891 271 L HN 0.248 nan 8.230 nan 0.000 0.431 272 I N -2.195 118.316 120.570 -0.099 0.000 2.400 272 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 272 I C 1.396 177.182 176.117 -0.551 0.000 1.109 272 I CA 1.028 62.133 61.300 -0.325 0.000 1.425 272 I CB -0.076 37.680 38.000 -0.406 0.000 1.094 272 I HN 0.204 nan 8.210 nan 0.000 0.425 273 Y N 0.641 120.777 120.300 -0.273 0.000 2.449 273 Y HA 0.428 4.978 4.550 -0.000 0.000 0.254 273 Y C 1.218 177.044 175.900 -0.124 0.000 1.140 273 Y CA 0.281 58.226 58.100 -0.258 0.000 1.272 273 Y CB 0.291 38.455 38.460 -0.493 0.000 1.114 273 Y HN 0.184 nan 8.280 nan 0.000 0.525 274 G N 0.642 109.452 108.800 0.018 0.000 2.631 274 G HA2 0.070 4.030 3.960 -0.000 0.000 0.504 274 G HA3 0.070 4.030 3.960 -0.000 0.000 0.504 274 G C -0.249 174.698 174.900 0.078 0.000 1.306 274 G CA -0.961 44.165 45.100 0.042 0.000 0.897 274 G HN 0.530 nan 8.290 nan 0.000 0.520 275 A N 0.066 122.919 122.820 0.054 0.000 2.583 275 A HA 0.459 4.778 4.320 -0.000 0.000 0.231 275 A C 0.954 178.572 177.584 0.056 0.000 1.065 275 A CA 1.562 53.629 52.037 0.050 0.000 0.760 275 A CB 0.156 19.175 19.000 0.031 0.000 1.001 275 A HN 1.237 nan 8.150 nan 0.000 0.509 276 K N 1.049 121.474 120.400 0.040 0.000 2.270 276 K HA 0.129 4.449 4.320 -0.000 0.000 0.276 276 K C 0.102 176.707 176.600 0.009 0.000 1.023 276 K CA -0.248 56.051 56.287 0.019 0.000 0.955 276 K CB 0.398 32.893 32.500 -0.008 0.000 0.975 276 K HN 0.854 nan 8.250 nan 0.000 0.471 277 D N 1.957 122.358 120.400 0.002 0.000 2.429 277 D HA -0.136 4.503 4.640 -0.000 0.000 0.233 277 D C 0.412 176.708 176.300 -0.007 0.000 1.202 277 D CA 0.554 54.553 54.000 -0.001 0.000 0.879 277 D CB 0.653 41.448 40.800 -0.008 0.000 1.212 277 D HN 0.493 nan 8.370 nan 0.000 0.465 278 D N 0.045 120.442 120.400 -0.005 0.000 2.347 278 D HA -0.051 4.588 4.640 -0.000 0.000 0.213 278 D C 0.924 177.217 176.300 -0.011 0.000 0.985 278 D CA 0.334 54.330 54.000 -0.007 0.000 0.879 278 D CB 0.086 40.884 40.800 -0.003 0.000 0.919 278 D HN 0.484 nan 8.370 nan 0.000 0.526 279 S N -0.867 114.824 115.700 -0.014 0.000 2.459 279 S HA 0.197 4.667 4.470 -0.000 0.000 0.231 279 S C 1.331 175.918 174.600 -0.023 0.000 1.353 279 S CA 0.389 58.578 58.200 -0.017 0.000 0.988 279 S CB 0.301 63.490 63.200 -0.018 0.000 0.860 279 S HN 0.076 nan 8.310 nan 0.000 0.494 280 G N -0.654 108.129 108.800 -0.028 0.000 4.165 280 G HA2 0.291 4.251 3.960 -0.000 0.000 0.287 280 G HA3 0.291 4.251 3.960 -0.000 0.000 0.287 280 G C -0.305 174.565 174.900 -0.049 0.000 1.019 280 G CA -0.502 44.576 45.100 -0.037 0.000 0.806 280 G HN 0.593 nan 8.290 nan 0.000 0.447 281 Q N 0.771 120.545 119.800 -0.044 0.000 2.392 281 Q HA 0.380 4.720 4.340 -0.000 0.000 0.262 281 Q C 0.268 176.220 176.000 -0.079 0.000 1.003 281 Q CA 0.227 56.001 55.803 -0.048 0.000 0.888 281 Q CB 1.184 29.907 28.738 -0.025 0.000 1.260 281 Q HN 0.252 nan 8.270 nan 0.000 0.435 282 R N 0.451 120.882 120.500 -0.115 0.000 2.583 282 R HA 0.154 4.494 4.340 -0.000 0.000 0.268 282 R C -0.525 175.700 176.300 -0.125 0.000 1.101 282 R CA -0.455 55.494 56.100 -0.252 0.000 1.180 282 R CB 0.322 30.327 30.300 -0.492 0.000 1.128 282 R HN 0.657 nan 8.270 nan 0.000 0.568 283 Y N -0.449 119.811 120.300 -0.066 0.000 3.168 283 Y HA -0.236 4.314 4.550 -0.000 0.000 0.207 283 Y C 0.504 176.328 175.900 -0.127 0.000 1.280 283 Y CA -0.317 57.734 58.100 -0.082 0.000 1.235 283 Y CB -1.484 36.946 38.460 -0.050 0.000 1.370 283 Y HN 0.515 nan 8.280 nan 0.000 0.537 284 L N -0.715 120.472 121.223 -0.060 0.000 2.640 284 L HA 0.536 4.876 4.340 -0.000 0.000 0.230 284 L C 1.064 177.700 176.870 -0.390 0.000 1.123 284 L CA 0.603 55.356 54.840 -0.145 0.000 0.900 284 L CB 0.344 42.340 42.059 -0.106 0.000 1.146 284 L HN 0.420 nan 8.230 nan 0.000 0.484 285 A N -1.730 120.796 122.820 -0.490 0.000 2.608 285 A HA 0.468 4.788 4.320 -0.000 0.000 0.292 285 A C -1.490 175.848 177.584 -0.410 0.000 1.066 285 A CA -0.654 50.748 52.037 -1.057 0.000 0.676 285 A CB 0.629 19.185 19.000 -0.740 0.000 1.277 285 A HN 0.035 nan 8.150 nan 0.000 0.413 286 W N 1.599 122.802 121.300 -0.162 0.000 2.364 286 W HA 0.334 4.994 4.660 -0.000 0.000 0.343 286 W C 0.989 177.450 176.519 -0.096 0.000 1.237 286 W CA 0.975 58.297 57.345 -0.038 0.000 1.319 286 W CB -0.005 29.546 29.460 0.151 0.000 1.179 286 W HN 1.043 nan 8.180 nan 0.000 0.578 287 S N 0.119 115.799 115.700 -0.033 0.000 2.900 287 S HA 0.684 5.154 4.470 -0.000 0.000 0.320 287 S C 0.902 175.236 174.600 -0.443 0.000 1.130 287 S CA -0.233 57.930 58.200 -0.062 0.000 0.863 287 S CB 1.245 64.514 63.200 0.115 0.000 1.295 287 S HN 0.496 nan 8.310 nan 0.000 0.596 288 G N -0.748 107.997 108.800 -0.092 0.000 2.471 288 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.219 288 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.219 288 G C 1.073 175.925 174.900 -0.079 0.000 1.125 288 G CA 0.511 45.605 45.100 -0.010 0.000 0.775 288 G HN 0.830 nan 8.290 nan 0.000 0.548 289 H N -0.181 118.781 119.070 -0.179 0.000 2.575 289 H HA 0.160 4.716 4.556 -0.000 0.000 0.267 289 H C 2.339 177.527 175.328 -0.233 0.000 0.966 289 H CA 0.371 56.336 56.048 -0.139 0.000 1.165 289 H CB 0.642 30.383 29.762 -0.037 0.000 1.433 289 H HN 0.309 nan 8.280 nan 0.000 0.544 290 S N 0.841 116.357 115.700 -0.308 0.000 2.374 290 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 290 S C 2.415 176.938 174.600 -0.128 0.000 1.037 290 S CA 1.177 59.232 58.200 -0.242 0.000 1.024 290 S CB -0.134 62.883 63.200 -0.305 0.000 0.861 290 S HN 0.529 nan 8.310 nan 0.000 0.456 291 A N 1.844 124.572 122.820 -0.154 0.000 1.873 291 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 291 A C 2.153 179.698 177.584 -0.065 0.000 1.186 291 A CA 1.357 53.436 52.037 0.070 0.000 0.616 291 A CB -0.551 18.494 19.000 0.076 0.000 0.823 291 A HN 0.413 nan 8.150 nan 0.000 0.442 292 R N -0.656 119.740 120.500 -0.174 0.000 2.112 292 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 292 R C 2.081 178.360 176.300 -0.035 0.000 1.137 292 R CA 1.791 57.806 56.100 -0.142 0.000 0.944 292 R CB -0.812 29.318 30.300 -0.283 0.000 0.857 292 R HN 0.394 nan 8.270 nan 0.000 0.435 293 V N 0.067 119.837 119.914 -0.239 0.000 2.237 293 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 293 V C 2.441 178.431 176.094 -0.172 0.000 1.046 293 V CA 2.227 64.250 62.300 -0.461 0.000 1.007 293 V CB -1.133 30.349 31.823 -0.568 0.000 0.638 293 V HN 0.614 nan 8.190 nan 0.000 0.445 294 G N -0.487 108.276 108.800 -0.062 0.000 2.476 294 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 294 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 294 G C 1.767 176.694 174.900 0.045 0.000 1.164 294 G CA 1.305 46.426 45.100 0.035 0.000 0.768 294 G HN 0.647 nan 8.290 nan 0.000 0.560 295 A N 1.131 123.931 122.820 -0.033 0.000 1.902 295 A HA 0.231 4.551 4.320 -0.000 0.000 0.217 295 A C 2.849 180.414 177.584 -0.032 0.000 1.181 295 A CA 2.382 54.315 52.037 -0.174 0.000 0.623 295 A CB -0.846 17.920 19.000 -0.389 0.000 0.818 295 A HN 0.883 nan 8.150 nan 0.000 0.443 296 A N -0.021 122.827 122.820 0.048 0.000 1.883 296 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 296 A C 2.252 179.842 177.584 0.010 0.000 1.186 296 A CA 1.673 53.744 52.037 0.057 0.000 0.624 296 A CB -0.492 18.525 19.000 0.027 0.000 0.822 296 A HN 0.586 nan 8.150 nan 0.000 0.444 297 R N -0.319 120.185 120.500 0.005 0.000 2.070 297 R HA -0.120 4.220 4.340 -0.000 0.000 0.233 297 R C 1.796 178.110 176.300 0.023 0.000 1.137 297 R CA 1.459 57.565 56.100 0.011 0.000 0.945 297 R CB -0.585 29.722 30.300 0.011 0.000 0.845 297 R HN 0.462 nan 8.270 nan 0.000 0.430 298 D N 0.624 121.050 120.400 0.043 0.000 2.133 298 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 298 D C 1.941 178.265 176.300 0.040 0.000 0.997 298 D CA 1.537 55.574 54.000 0.062 0.000 0.840 298 D CB -0.111 40.768 40.800 0.132 0.000 0.947 298 D HN 0.258 nan 8.370 nan 0.000 0.452 299 M N 0.391 120.005 119.600 0.023 0.000 2.132 299 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 299 M C 2.394 178.702 176.300 0.013 0.000 1.065 299 M CA 1.210 56.520 55.300 0.018 0.000 1.122 299 M CB -0.148 32.461 32.600 0.016 0.000 1.365 299 M HN -0.044 nan 8.290 nan 0.000 0.411 300 A N 0.845 123.669 122.820 0.007 0.000 1.883 300 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 300 A C 2.143 179.730 177.584 0.004 0.000 1.186 300 A CA 1.803 53.839 52.037 -0.002 0.000 0.624 300 A CB -0.712 18.282 19.000 -0.009 0.000 0.822 300 A HN 0.455 nan 8.150 nan 0.000 0.444 301 R N -0.629 119.878 120.500 0.010 0.000 2.120 301 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 301 R C 1.846 178.154 176.300 0.014 0.000 1.123 301 R CA 1.012 57.120 56.100 0.012 0.000 0.975 301 R CB -0.365 29.945 30.300 0.017 0.000 0.866 301 R HN 0.470 nan 8.270 nan 0.000 0.446 302 A N 0.676 123.506 122.820 0.017 0.000 2.327 302 A HA 0.274 4.593 4.320 -0.000 0.000 0.228 302 A C 0.828 178.420 177.584 0.013 0.000 1.275 302 A CA 0.405 52.452 52.037 0.018 0.000 0.875 302 A CB -0.217 18.798 19.000 0.025 0.000 0.925 302 A HN 0.378 nan 8.150 nan 0.000 0.493 303 G N -0.418 108.387 108.800 0.009 0.000 2.370 303 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.295 303 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.295 303 G C -0.217 174.686 174.900 0.006 0.000 1.045 303 G CA 0.249 45.352 45.100 0.005 0.000 1.199 303 G HN 0.834 nan 8.290 nan 0.000 0.513 304 V N 0.989 120.906 119.914 0.005 0.000 2.667 304 V HA 0.731 4.851 4.120 -0.000 0.000 0.308 304 V C 1.021 177.117 176.094 0.003 0.000 1.048 304 V CA -0.200 62.104 62.300 0.007 0.000 0.928 304 V CB 1.985 33.816 31.823 0.012 0.000 1.004 304 V HN 1.031 nan 8.190 nan 0.000 0.444 305 S N 3.895 119.598 115.700 0.004 0.000 2.562 305 S HA 0.252 4.722 4.470 -0.000 0.000 0.281 305 S C 1.249 175.849 174.600 0.000 0.000 1.333 305 S CA -0.638 57.562 58.200 0.001 0.000 1.052 305 S CB 0.629 63.831 63.200 0.004 0.000 0.884 305 S HN 0.475 nan 8.310 nan 0.000 0.506 306 I N 2.417 122.981 120.570 -0.010 0.000 2.151 306 I HA -0.091 4.078 4.170 -0.000 0.000 0.243 306 I C -0.591 175.528 176.117 0.004 0.000 1.080 306 I CA 0.965 62.254 61.300 -0.019 0.000 1.339 306 I CB -2.931 35.049 38.000 -0.034 0.000 1.039 306 I HN 0.504 nan 8.210 nan 0.000 0.409 307 P HA -0.189 nan 4.420 nan 0.000 0.215 307 P C 1.734 179.057 177.300 0.039 0.000 1.157 307 P CA 1.491 64.606 63.100 0.024 0.000 0.868 307 P CB 0.022 31.731 31.700 0.015 0.000 0.788 308 E N -0.802 119.417 120.200 0.031 0.000 2.106 308 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 308 E C 1.923 178.558 176.600 0.058 0.000 0.984 308 E CA 0.781 57.202 56.400 0.035 0.000 0.806 308 E CB -0.467 29.246 29.700 0.022 0.000 0.750 308 E HN 0.118 nan 8.360 nan 0.000 0.458 309 I N 0.304 120.914 120.570 0.066 0.000 2.090 309 I HA -0.345 3.825 4.170 -0.000 0.000 0.236 309 I C 2.528 178.783 176.117 0.229 0.000 1.064 309 I CA 1.288 62.654 61.300 0.110 0.000 1.324 309 I CB -0.291 37.742 38.000 0.054 0.000 1.044 309 I HN 0.241 nan 8.210 nan 0.000 0.399 310 M N -0.135 119.593 119.600 0.214 0.000 2.143 310 M HA -0.307 4.173 4.480 -0.000 0.000 0.258 310 M C 2.356 178.825 176.300 0.281 0.000 1.071 310 M CA 1.843 57.358 55.300 0.358 0.000 1.088 310 M CB -0.602 32.117 32.600 0.199 0.000 1.360 310 M HN 0.367 nan 8.290 nan 0.000 0.404 311 Q N 0.599 120.485 119.800 0.144 0.000 2.172 311 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 311 Q C 1.932 177.953 176.000 0.035 0.000 0.964 311 Q CA 1.693 57.540 55.803 0.073 0.000 0.855 311 Q CB -0.126 28.637 28.738 0.042 0.000 0.918 311 Q HN 0.540 nan 8.270 nan 0.000 0.444 312 A N -0.145 122.708 122.820 0.056 0.000 2.125 312 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 312 A C 1.837 179.381 177.584 -0.066 0.000 1.156 312 A CA 1.462 53.501 52.037 0.004 0.000 0.671 312 A CB -0.431 18.584 19.000 0.025 0.000 0.794 312 A HN 0.502 nan 8.150 nan 0.000 0.459 313 G N -2.813 105.940 108.800 -0.078 0.000 3.441 313 G HA2 0.407 4.367 3.960 -0.000 0.000 0.263 313 G HA3 0.407 4.367 3.960 -0.000 0.000 0.263 313 G C 0.967 175.528 174.900 -0.565 0.000 1.014 313 G CA 0.447 45.269 45.100 -0.464 0.000 0.833 313 G HN 1.479 nan 8.290 nan 0.000 0.514 314 G N -0.536 108.125 108.800 -0.232 0.000 2.160 314 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.251 314 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.251 314 G C 0.365 175.191 174.900 -0.122 0.000 1.008 314 G CA 0.004 45.002 45.100 -0.171 0.000 0.724 314 G HN 0.260 nan 8.290 nan 0.000 0.514 315 W N -0.620 120.686 121.300 0.009 0.000 2.251 315 W HA 0.585 5.245 4.660 -0.000 0.000 0.329 315 W C 1.309 177.829 176.519 0.002 0.000 1.234 315 W CA 0.446 57.798 57.345 0.011 0.000 1.228 315 W CB 1.311 30.778 29.460 0.011 0.000 1.135 315 W HN 0.243 nan 8.180 nan 0.000 0.576 316 T N -0.450 114.249 114.554 0.241 0.000 2.958 316 T HA 0.055 4.405 4.350 -0.000 0.000 0.256 316 T C -0.107 174.649 174.700 0.094 0.000 0.983 316 T CA 0.150 62.327 62.100 0.129 0.000 0.924 316 T CB -0.100 68.818 68.868 0.084 0.000 1.136 316 T HN 0.259 nan 8.240 nan 0.000 0.506 317 N N 2.060 120.821 118.700 0.102 0.000 2.518 317 N HA 0.268 5.008 4.740 -0.000 0.000 0.254 317 N C 1.571 177.057 175.510 -0.041 0.000 0.979 317 N CA 0.038 53.104 53.050 0.026 0.000 0.930 317 N CB 2.114 40.613 38.487 0.019 0.000 1.152 317 N HN 0.185 nan 8.380 nan 0.000 0.505 318 V N 2.067 121.945 119.914 -0.061 0.000 2.370 318 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 318 V C 2.278 178.262 176.094 -0.184 0.000 1.068 318 V CA 2.084 64.310 62.300 -0.124 0.000 1.061 318 V CB -0.775 30.996 31.823 -0.087 0.000 0.656 318 V HN 0.745 nan 8.190 nan 0.000 0.455 319 N N 1.838 120.453 118.700 -0.143 0.000 2.133 319 N HA -0.269 4.471 4.740 -0.000 0.000 0.193 319 N C 1.814 177.168 175.510 -0.259 0.000 1.012 319 N CA 2.672 55.626 53.050 -0.162 0.000 0.871 319 N CB -0.554 37.864 38.487 -0.115 0.000 1.011 319 N HN 0.522 nan 8.380 nan 0.000 0.435 320 I N 1.719 122.096 120.570 -0.322 0.000 2.163 320 I HA -0.161 4.008 4.170 -0.000 0.000 0.240 320 I C 2.823 178.427 176.117 -0.856 0.000 1.081 320 I CA 1.141 62.116 61.300 -0.541 0.000 1.353 320 I CB -1.607 36.138 38.000 -0.425 0.000 1.054 320 I HN 0.194 nan 8.210 nan 0.000 0.407 321 V N -0.463 118.938 119.914 -0.854 0.000 2.594 321 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 321 V C 2.460 178.301 176.094 -0.422 0.000 1.069 321 V CA 1.337 63.157 62.300 -0.799 0.000 1.082 321 V CB -0.620 30.715 31.823 -0.813 0.000 0.680 321 V HN 0.218 nan 8.190 nan 0.000 0.469 322 M N 1.012 120.409 119.600 -0.339 0.000 2.175 322 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 322 M C 1.997 178.187 176.300 -0.182 0.000 1.063 322 M CA 1.683 56.859 55.300 -0.205 0.000 1.119 322 M CB -1.844 30.659 32.600 -0.162 0.000 1.377 322 M HN 0.476 nan 8.290 nan 0.000 0.415 323 N N -0.369 118.168 118.700 -0.273 0.000 2.364 323 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 323 N C 1.285 176.751 175.510 -0.073 0.000 1.022 323 N CA 1.049 53.971 53.050 -0.214 0.000 0.883 323 N CB -0.137 38.158 38.487 -0.320 0.000 0.965 323 N HN 0.304 nan 8.380 nan 0.000 0.438 324 Y N 0.027 120.239 120.300 -0.148 0.000 2.397 324 Y HA 0.207 4.757 4.550 -0.000 0.000 0.292 324 Y C 1.747 177.587 175.900 -0.100 0.000 1.115 324 Y CA 0.127 58.153 58.100 -0.124 0.000 1.208 324 Y CB -0.364 38.000 38.460 -0.161 0.000 1.046 324 Y HN 0.093 nan 8.280 nan 0.000 0.552 325 I N -0.665 119.931 120.570 0.043 0.000 3.904 325 I HA 0.203 4.373 4.170 -0.000 0.000 0.333 325 I C 1.711 177.821 176.117 -0.012 0.000 1.361 325 I CA -0.052 61.251 61.300 0.004 0.000 1.116 325 I CB -0.095 37.891 38.000 -0.024 0.000 1.028 325 I HN -0.028 nan 8.210 nan 0.000 0.398 326 R N 2.590 123.081 120.500 -0.016 0.000 2.117 326 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 326 R C 1.200 177.492 176.300 -0.015 0.000 1.143 326 R CA 2.340 58.425 56.100 -0.024 0.000 0.968 326 R CB -1.317 28.966 30.300 -0.030 0.000 0.863 326 R HN 0.672 nan 8.270 nan 0.000 0.444 327 N N 0.412 119.109 118.700 -0.006 0.000 2.314 327 N HA 0.121 4.861 4.740 -0.000 0.000 0.200 327 N C -0.242 175.266 175.510 -0.003 0.000 1.135 327 N CA -0.231 52.816 53.050 -0.004 0.000 0.835 327 N CB 0.295 38.781 38.487 -0.001 0.000 0.989 327 N HN 0.107 nan 8.380 nan 0.000 0.478 328 L N 0.570 121.790 121.223 -0.004 0.000 2.397 328 L HA 0.133 4.473 4.340 -0.000 0.000 0.271 328 L C 0.760 177.627 176.870 -0.005 0.000 1.148 328 L CA -0.385 54.453 54.840 -0.002 0.000 0.825 328 L CB 0.799 42.856 42.059 -0.003 0.000 1.117 328 L HN 0.223 nan 8.230 nan 0.000 0.456 329 D N 0.433 120.832 120.400 -0.003 0.000 2.309 329 D HA -0.154 4.486 4.640 -0.000 0.000 0.212 329 D C 1.881 178.178 176.300 -0.005 0.000 0.968 329 D CA 1.161 55.159 54.000 -0.004 0.000 0.882 329 D CB 0.351 41.150 40.800 -0.001 0.000 0.918 329 D HN 0.607 nan 8.370 nan 0.000 0.503 330 S N 0.400 116.096 115.700 -0.006 0.000 2.469 330 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 330 S C 1.069 175.662 174.600 -0.012 0.000 0.998 330 S CA 0.828 59.023 58.200 -0.007 0.000 0.957 330 S CB 0.118 63.313 63.200 -0.007 0.000 0.764 330 S HN 0.139 nan 8.310 nan 0.000 0.514 331 E N 0.851 121.043 120.200 -0.014 0.000 2.869 331 E HA 0.128 4.478 4.350 -0.000 0.000 0.207 331 E C 1.033 177.623 176.600 -0.017 0.000 0.986 331 E CA 0.270 56.659 56.400 -0.018 0.000 1.131 331 E CB 0.169 29.855 29.700 -0.024 0.000 1.098 331 E HN 0.671 nan 8.360 nan 0.000 0.459 332 T N -1.683 112.863 114.554 -0.013 0.000 2.995 332 T HA 0.198 4.548 4.350 -0.000 0.000 0.269 332 T C 1.154 175.846 174.700 -0.013 0.000 1.091 332 T CA 0.634 62.727 62.100 -0.012 0.000 1.128 332 T CB 0.204 69.067 68.868 -0.009 0.000 0.891 332 T HN 0.343 nan 8.240 nan 0.000 0.492 333 G N -0.033 108.759 108.800 -0.014 0.000 2.408 333 G HA2 0.339 4.299 3.960 -0.000 0.000 0.682 333 G HA3 0.339 4.299 3.960 -0.000 0.000 0.682 333 G C 0.481 175.374 174.900 -0.012 0.000 1.303 333 G CA -0.325 44.767 45.100 -0.014 0.000 0.966 333 G HN 0.674 nan 8.290 nan 0.000 0.560 334 A N -0.901 121.912 122.820 -0.012 0.000 1.975 334 A HA 0.325 4.645 4.320 -0.000 0.000 0.215 334 A C 2.429 180.008 177.584 -0.009 0.000 1.170 334 A CA 2.283 54.314 52.037 -0.010 0.000 0.656 334 A CB -0.305 18.688 19.000 -0.010 0.000 0.821 334 A HN 0.678 nan 8.150 nan 0.000 0.449 335 M N -0.321 119.273 119.600 -0.009 0.000 2.229 335 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 335 M C 2.083 178.379 176.300 -0.007 0.000 1.063 335 M CA 1.035 56.330 55.300 -0.008 0.000 1.114 335 M CB -1.081 31.514 32.600 -0.009 0.000 1.387 335 M HN 0.230 nan 8.290 nan 0.000 0.420 336 V N 0.031 119.941 119.914 -0.008 0.000 2.358 336 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 336 V C 2.493 178.584 176.094 -0.006 0.000 1.047 336 V CA 1.485 63.781 62.300 -0.007 0.000 1.035 336 V CB -0.467 31.352 31.823 -0.007 0.000 0.658 336 V HN 0.427 nan 8.190 nan 0.000 0.452 337 R N -0.625 119.871 120.500 -0.006 0.000 2.080 337 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 337 R C 2.217 178.514 176.300 -0.005 0.000 1.137 337 R CA 1.498 57.594 56.100 -0.006 0.000 0.943 337 R CB -0.620 29.677 30.300 -0.006 0.000 0.846 337 R HN 0.304 nan 8.270 nan 0.000 0.431 338 L N 0.754 121.973 121.223 -0.005 0.000 2.042 338 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 338 L C 2.298 179.166 176.870 -0.005 0.000 1.076 338 L CA 1.565 56.402 54.840 -0.005 0.000 0.749 338 L CB -0.519 41.537 42.059 -0.005 0.000 0.893 338 L HN 0.177 nan 8.230 nan 0.000 0.432 339 L N -1.038 120.182 121.223 -0.005 0.000 2.201 339 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 339 L C 1.144 178.012 176.870 -0.004 0.000 1.105 339 L CA 0.824 55.661 54.840 -0.004 0.000 0.775 339 L CB -0.171 41.885 42.059 -0.005 0.000 0.913 339 L HN 0.302 nan 8.230 nan 0.000 0.440 340 E N 0.275 120.473 120.200 -0.004 0.000 2.411 340 E HA 0.061 4.411 4.350 -0.000 0.000 0.228 340 E C -0.658 175.940 176.600 -0.003 0.000 1.169 340 E CA -0.381 56.017 56.400 -0.003 0.000 1.421 340 E CB 0.058 29.756 29.700 -0.003 0.000 1.333 340 E HN 0.254 nan 8.360 nan 0.000 0.434 341 D N 0.000 120.398 120.400 -0.003 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683