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 1nzb_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 0.000 175.567 175.510 0.095 0.000 1.280 10 N CA 0.000 53.100 53.050 0.084 0.000 0.885 10 N CB 0.000 38.556 38.487 0.116 0.000 1.341 11 L N 2.715 124.039 121.223 0.169 0.000 2.593 11 L HA 0.017 4.357 4.340 -0.000 0.000 0.287 11 L C -1.041 175.858 176.870 0.047 0.000 1.243 11 L CA -0.571 54.367 54.840 0.163 0.000 0.890 11 L CB 0.245 42.465 42.059 0.268 0.000 1.134 11 L HN 0.558 nan 8.230 nan 0.000 0.502 12 P HA -0.213 nan 4.420 nan 0.000 0.218 12 P C -0.257 177.017 177.300 -0.043 0.000 1.154 12 P CA 1.694 64.650 63.100 -0.240 0.000 0.872 12 P CB 0.167 31.373 31.700 -0.822 0.000 0.790 13 A N -3.230 119.755 122.820 0.275 0.000 1.875 13 A HA 0.060 4.380 4.320 -0.000 0.000 0.233 13 A C -0.544 177.270 177.584 0.382 0.000 2.856 13 A CA -0.721 51.498 52.037 0.303 0.000 2.125 13 A CB -1.299 17.832 19.000 0.219 0.000 0.263 13 A HN -0.063 nan 8.150 nan 0.000 0.948 14 L N 1.011 122.371 121.223 0.227 0.000 2.771 14 L HA 0.048 4.388 4.340 -0.000 0.000 0.278 14 L C -2.078 174.831 176.870 0.065 0.000 1.175 14 L CA 0.345 55.190 54.840 0.009 0.000 0.973 14 L CB -0.737 41.274 42.059 -0.081 0.000 1.286 14 L HN 0.297 nan 8.230 nan 0.000 0.481 15 P HA 0.025 nan 4.420 nan 0.000 0.264 15 P C 1.353 178.678 177.300 0.040 0.000 1.193 15 P CA -0.249 62.890 63.100 0.065 0.000 0.763 15 P CB 0.776 32.507 31.700 0.051 0.000 0.810 16 V N 2.914 122.849 119.914 0.036 0.000 2.277 16 V HA -0.335 3.784 4.120 -0.000 0.000 0.255 16 V C 1.847 177.952 176.094 0.019 0.000 1.074 16 V CA 2.729 65.043 62.300 0.023 0.000 1.058 16 V CB -0.975 30.860 31.823 0.019 0.000 0.656 16 V HN 0.693 nan 8.190 nan 0.000 0.449 17 D N -0.740 119.671 120.400 0.019 0.000 2.232 17 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 17 D C 2.082 178.387 176.300 0.010 0.000 0.982 17 D CA 1.195 55.203 54.000 0.012 0.000 0.892 17 D CB -0.309 40.496 40.800 0.010 0.000 1.040 17 D HN 0.293 nan 8.370 nan 0.000 0.463 18 A N 0.042 122.867 122.820 0.009 0.000 1.852 18 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 18 A C 1.499 179.090 177.584 0.012 0.000 1.215 18 A CA 1.929 53.965 52.037 -0.003 0.000 0.641 18 A CB -1.665 17.328 19.000 -0.011 0.000 0.838 18 A HN 0.408 nan 8.150 nan 0.000 0.450 19 T N 1.346 115.929 114.554 0.048 0.000 2.908 19 T HA 0.414 4.764 4.350 -0.000 0.000 0.301 19 T C -0.172 174.554 174.700 0.043 0.000 1.019 19 T CA 0.912 63.061 62.100 0.082 0.000 1.152 19 T CB -0.140 68.765 68.868 0.062 0.000 0.966 19 T HN 0.859 nan 8.240 nan 0.000 0.540 20 S N 2.934 118.659 115.700 0.042 0.000 2.583 20 S HA 0.501 4.971 4.470 -0.000 0.000 0.294 20 S C -0.673 173.939 174.600 0.020 0.000 1.121 20 S CA -1.015 57.199 58.200 0.023 0.000 0.910 20 S CB 1.818 65.024 63.200 0.010 0.000 1.102 20 S HN 0.754 nan 8.310 nan 0.000 0.451 21 D N 1.959 122.371 120.400 0.020 0.000 4.947 21 D HA -0.204 4.435 4.640 -0.000 0.000 0.132 21 D C 1.022 177.337 176.300 0.026 0.000 0.657 21 D CA 1.737 55.748 54.000 0.018 0.000 1.025 21 D CB -1.285 39.523 40.800 0.013 0.000 0.671 21 D HN 0.826 nan 8.370 nan 0.000 0.590 22 E N 1.162 121.378 120.200 0.027 0.000 2.478 22 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 22 E C 2.031 178.662 176.600 0.050 0.000 1.045 22 E CA 1.098 57.520 56.400 0.035 0.000 0.868 22 E CB 0.166 29.883 29.700 0.030 0.000 0.885 22 E HN 0.337 nan 8.360 nan 0.000 0.505 23 V N -0.626 119.322 119.914 0.057 0.000 3.129 23 V HA 0.053 4.173 4.120 -0.000 0.000 0.259 23 V C 1.900 178.049 176.094 0.091 0.000 1.116 23 V CA 0.640 62.993 62.300 0.088 0.000 1.127 23 V CB -0.430 31.463 31.823 0.117 0.000 0.742 23 V HN 0.087 nan 8.190 nan 0.000 0.474 24 R N 0.762 121.301 120.500 0.065 0.000 2.173 24 R HA 0.081 4.421 4.340 -0.000 0.000 0.208 24 R C 2.212 178.545 176.300 0.055 0.000 1.035 24 R CA 1.057 57.187 56.100 0.049 0.000 1.004 24 R CB -0.289 30.029 30.300 0.031 0.000 0.917 24 R HN 0.519 nan 8.270 nan 0.000 0.462 25 K N 1.527 121.961 120.400 0.057 0.000 1.984 25 K HA -0.061 4.258 4.320 -0.000 0.000 0.209 25 K C 1.614 178.263 176.600 0.082 0.000 1.046 25 K CA 1.582 57.904 56.287 0.058 0.000 0.934 25 K CB -0.270 32.259 32.500 0.048 0.000 0.717 25 K HN -0.004 nan 8.250 nan 0.000 0.438 26 N N 0.642 119.396 118.700 0.089 0.000 2.025 26 N HA -0.159 4.581 4.740 -0.000 0.000 0.194 26 N C 1.694 177.299 175.510 0.158 0.000 1.044 26 N CA 1.424 54.540 53.050 0.111 0.000 0.851 26 N CB -0.541 38.008 38.487 0.104 0.000 1.036 26 N HN 0.084 nan 8.380 nan 0.000 0.422 27 L N 1.175 122.499 121.223 0.168 0.000 2.197 27 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 27 L C 2.356 179.418 176.870 0.321 0.000 1.095 27 L CA 1.269 56.261 54.840 0.254 0.000 0.764 27 L CB -0.480 41.681 42.059 0.170 0.000 0.897 27 L HN 0.236 nan 8.230 nan 0.000 0.436 28 M N -1.543 118.169 119.600 0.187 0.000 2.160 28 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 28 M C 1.566 177.986 176.300 0.201 0.000 1.073 28 M CA 1.380 56.775 55.300 0.158 0.000 1.142 28 M CB -0.153 32.495 32.600 0.079 0.000 1.358 28 M HN 0.165 nan 8.290 nan 0.000 0.422 29 D N -0.013 120.485 120.400 0.165 0.000 2.309 29 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 29 D C 1.724 178.130 176.300 0.176 0.000 0.968 29 D CA 1.099 55.184 54.000 0.142 0.000 0.882 29 D CB -0.133 40.731 40.800 0.106 0.000 0.918 29 D HN 0.442 nan 8.370 nan 0.000 0.503 30 M N -0.786 118.962 119.600 0.247 0.000 2.248 30 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 30 M C 1.392 177.829 176.300 0.228 0.000 1.079 30 M CA 1.085 56.532 55.300 0.245 0.000 1.150 30 M CB 0.062 32.805 32.600 0.238 0.000 1.366 30 M HN -0.191 nan 8.290 nan 0.000 0.433 31 F N 0.093 120.154 119.950 0.185 0.000 2.407 31 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 31 F C 2.482 178.303 175.800 0.036 0.000 1.097 31 F CA 0.997 59.048 58.000 0.085 0.000 1.422 31 F CB -0.656 38.352 39.000 0.013 0.000 1.067 31 F HN 0.182 nan 8.300 nan 0.000 0.539 32 R N 0.474 121.101 120.500 0.212 0.000 2.081 32 R HA -0.128 4.211 4.340 -0.000 0.000 0.235 32 R C 0.235 176.580 176.300 0.074 0.000 1.131 32 R CA 1.745 57.915 56.100 0.117 0.000 0.960 32 R CB -0.202 30.157 30.300 0.098 0.000 0.856 32 R HN 0.069 nan 8.270 nan 0.000 0.436 33 D N 0.307 120.754 120.400 0.078 0.000 3.163 33 D HA 0.034 4.674 4.640 -0.000 0.000 0.284 33 D C 0.791 177.124 176.300 0.056 0.000 1.368 33 D CA -0.084 53.937 54.000 0.035 0.000 0.895 33 D CB 0.586 41.387 40.800 0.003 0.000 1.061 33 D HN 0.401 nan 8.370 nan 0.000 0.496 34 R N 0.077 120.614 120.500 0.061 0.000 2.127 34 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 34 R C 1.328 177.735 176.300 0.178 0.000 1.134 34 R CA 0.821 56.990 56.100 0.115 0.000 0.975 34 R CB -0.275 29.835 30.300 -0.317 0.000 0.865 34 R HN 0.019 nan 8.270 nan 0.000 0.447 35 Q N 0.645 120.468 119.800 0.039 0.000 2.522 35 Q HA -0.066 4.274 4.340 -0.000 0.000 0.216 35 Q C 1.741 177.731 176.000 -0.017 0.000 0.986 35 Q CA 1.278 57.098 55.803 0.029 0.000 0.901 35 Q CB -0.017 28.717 28.738 -0.006 0.000 0.954 35 Q HN 0.602 nan 8.270 nan 0.000 0.502 36 A N -0.432 122.307 122.820 -0.136 0.000 2.235 36 A HA 0.091 4.411 4.320 -0.000 0.000 0.208 36 A C 0.260 177.426 177.584 -0.697 0.000 1.172 36 A CA 0.379 52.131 52.037 -0.474 0.000 0.786 36 A CB 0.087 18.641 19.000 -0.743 0.000 0.804 36 A HN 0.182 nan 8.150 nan 0.000 0.479 37 F N -1.707 118.353 119.950 0.185 0.000 2.578 37 F HA 0.432 4.959 4.527 -0.000 0.000 0.311 37 F C 0.658 176.565 175.800 0.179 0.000 1.094 37 F CA -0.845 57.218 58.000 0.105 0.000 0.923 37 F CB 1.622 40.551 39.000 -0.119 0.000 1.230 37 F HN -0.095 nan 8.300 nan 0.000 0.450 38 S N 1.143 117.021 115.700 0.297 0.000 2.563 38 S HA -0.057 4.413 4.470 -0.000 0.000 0.284 38 S C 1.289 176.051 174.600 0.269 0.000 1.331 38 S CA -0.075 58.252 58.200 0.213 0.000 1.047 38 S CB 0.804 64.110 63.200 0.176 0.000 0.859 38 S HN 0.887 nan 8.310 nan 0.000 0.514 39 E N 2.202 122.488 120.200 0.145 0.000 2.118 39 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 39 E C 1.311 177.997 176.600 0.144 0.000 0.992 39 E CA 1.363 57.845 56.400 0.138 0.000 0.804 39 E CB -0.140 29.532 29.700 -0.047 0.000 0.741 39 E HN 0.825 nan 8.360 nan 0.000 0.458 40 H N -0.134 119.018 119.070 0.138 0.000 2.387 40 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 40 H C 2.326 177.687 175.328 0.054 0.000 1.099 40 H CA 1.962 58.062 56.048 0.086 0.000 1.315 40 H CB -0.612 29.183 29.762 0.055 0.000 1.380 40 H HN 0.325 nan 8.280 nan 0.000 0.513 41 T N -0.961 113.684 114.554 0.151 0.000 2.746 41 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 41 T C 2.010 176.621 174.700 -0.149 0.000 1.039 41 T CA 1.178 63.241 62.100 -0.062 0.000 1.142 41 T CB -0.702 68.052 68.868 -0.189 0.000 0.866 41 T HN 0.374 nan 8.240 nan 0.000 0.444 42 W N 2.064 123.361 121.300 -0.005 0.000 2.338 42 W HA 0.038 4.698 4.660 -0.000 0.000 0.304 42 W C 2.599 179.113 176.519 -0.008 0.000 1.212 42 W CA 0.657 57.984 57.345 -0.030 0.000 1.264 42 W CB -0.147 29.311 29.460 -0.004 0.000 1.142 42 W HN 0.172 nan 8.180 nan 0.000 0.512 43 K N -0.861 119.677 120.400 0.231 0.000 2.097 43 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 43 K C 1.910 178.559 176.600 0.083 0.000 1.049 43 K CA 1.180 57.562 56.287 0.158 0.000 0.933 43 K CB -0.346 32.252 32.500 0.164 0.000 0.717 43 K HN 0.114 nan 8.250 nan 0.000 0.442 44 M N 0.289 119.910 119.600 0.035 0.000 2.288 44 M HA -0.042 4.438 4.480 -0.000 0.000 0.266 44 M C 2.102 178.360 176.300 -0.070 0.000 1.072 44 M CA 0.832 56.116 55.300 -0.027 0.000 1.132 44 M CB -0.777 31.794 32.600 -0.049 0.000 1.386 44 M HN 0.107 nan 8.290 nan 0.000 0.432 45 L N 0.863 122.026 121.223 -0.100 0.000 2.005 45 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 45 L C 2.043 178.906 176.870 -0.012 0.000 1.072 45 L CA 1.843 56.608 54.840 -0.125 0.000 0.744 45 L CB -0.995 40.894 42.059 -0.283 0.000 0.895 45 L HN 0.248 nan 8.230 nan 0.000 0.433 46 L N -1.127 120.135 121.223 0.066 0.000 2.131 46 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 46 L C 2.659 179.554 176.870 0.042 0.000 1.092 46 L CA 1.348 56.245 54.840 0.095 0.000 0.759 46 L CB -0.972 41.174 42.059 0.145 0.000 0.903 46 L HN 0.373 nan 8.230 nan 0.000 0.435 47 S N -0.230 115.482 115.700 0.020 0.000 2.387 47 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 47 S C 1.953 176.534 174.600 -0.032 0.000 1.026 47 S CA 0.891 59.093 58.200 0.003 0.000 0.972 47 S CB -0.007 63.194 63.200 0.001 0.000 0.814 47 S HN 0.175 nan 8.310 nan 0.000 0.477 48 V N 1.176 121.031 119.914 -0.099 0.000 2.270 48 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 48 V C 2.644 178.759 176.094 0.035 0.000 1.043 48 V CA 1.758 63.958 62.300 -0.166 0.000 1.014 48 V CB -1.177 30.493 31.823 -0.256 0.000 0.645 48 V HN 0.630 nan 8.190 nan 0.000 0.447 49 C N -0.290 119.048 119.300 0.063 0.000 2.367 49 C HA -0.234 4.226 4.460 -0.000 0.000 0.276 49 C C 2.919 177.919 174.990 0.015 0.000 1.195 49 C CA 1.627 60.719 59.018 0.123 0.000 1.756 49 C CB -1.214 26.573 27.740 0.077 0.000 2.046 49 C HN 0.513 nan 8.230 nan 0.000 0.453 50 R N 0.548 121.030 120.500 -0.030 0.000 2.112 50 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 50 R C 2.490 178.798 176.300 0.013 0.000 1.137 50 R CA 2.178 58.245 56.100 -0.055 0.000 0.944 50 R CB -0.667 29.625 30.300 -0.013 0.000 0.857 50 R HN 0.579 nan 8.270 nan 0.000 0.435 51 S N -0.097 115.669 115.700 0.110 0.000 2.402 51 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 51 S C 1.620 176.416 174.600 0.327 0.000 1.021 51 S CA 1.128 59.473 58.200 0.242 0.000 0.974 51 S CB -0.381 63.020 63.200 0.334 0.000 0.800 51 S HN 0.654 nan 8.310 nan 0.000 0.484 52 W N 1.725 123.032 121.300 0.011 0.000 2.443 52 W HA 0.073 4.733 4.660 -0.000 0.000 0.296 52 W C 2.108 178.622 176.519 -0.008 0.000 1.202 52 W CA 0.819 58.043 57.345 -0.203 0.000 1.312 52 W CB -0.731 28.563 29.460 -0.276 0.000 1.120 52 W HN 0.400 nan 8.180 nan 0.000 0.536 53 A N 1.673 124.369 122.820 -0.207 0.000 1.940 53 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 53 A C 2.177 179.576 177.584 -0.309 0.000 1.176 53 A CA 2.683 54.439 52.037 -0.468 0.000 0.631 53 A CB -1.271 17.331 19.000 -0.662 0.000 0.814 53 A HN 0.377 nan 8.150 nan 0.000 0.446 54 A N -2.094 120.643 122.820 -0.139 0.000 2.014 54 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 54 A C 1.912 179.466 177.584 -0.050 0.000 1.163 54 A CA 1.295 53.286 52.037 -0.076 0.000 0.652 54 A CB -0.705 18.301 19.000 0.010 0.000 0.808 54 A HN 0.865 nan 8.150 nan 0.000 0.449 55 W N -0.223 120.978 121.300 -0.165 0.000 2.436 55 W HA -0.132 4.528 4.660 -0.000 0.000 0.284 55 W C 2.017 178.360 176.519 -0.292 0.000 1.225 55 W CA 1.271 58.506 57.345 -0.184 0.000 1.271 55 W CB -0.433 29.000 29.460 -0.045 0.000 1.114 55 W HN 0.315 nan 8.180 nan 0.000 0.559 56 C N 0.896 119.939 119.300 -0.429 0.000 2.453 56 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 56 C C 2.601 177.302 174.990 -0.482 0.000 1.262 56 C CA 1.580 60.227 59.018 -0.618 0.000 1.718 56 C CB -1.156 26.223 27.740 -0.602 0.000 2.031 56 C HN 0.295 nan 8.230 nan 0.000 0.480 57 K N 0.353 120.552 120.400 -0.335 0.000 2.097 57 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 57 K C 1.783 178.222 176.600 -0.268 0.000 1.049 57 K CA 1.074 57.215 56.287 -0.243 0.000 0.933 57 K CB -0.324 32.072 32.500 -0.174 0.000 0.717 57 K HN 0.353 nan 8.250 nan 0.000 0.442 58 L N 1.165 122.194 121.223 -0.324 0.000 2.217 58 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 58 L C 1.050 177.688 176.870 -0.386 0.000 1.107 58 L CA 1.248 55.906 54.840 -0.304 0.000 0.783 58 L CB 0.077 41.971 42.059 -0.275 0.000 0.919 58 L HN 0.206 nan 8.230 nan 0.000 0.442 59 N N -0.058 118.287 118.700 -0.592 0.000 2.187 59 N HA 0.080 4.820 4.740 -0.000 0.000 0.212 59 N C -0.636 174.623 175.510 -0.418 0.000 1.152 59 N CA 0.031 52.733 53.050 -0.581 0.000 0.872 59 N CB 0.327 38.213 38.487 -1.001 0.000 1.025 59 N HN 0.243 nan 8.380 nan 0.000 0.514 60 N N 2.210 120.705 118.700 -0.343 0.000 2.610 60 N HA -0.145 4.595 4.740 -0.000 0.000 0.271 60 N C -0.999 174.391 175.510 -0.201 0.000 1.146 60 N CA 0.818 53.735 53.050 -0.221 0.000 0.711 60 N CB -0.579 37.816 38.487 -0.152 0.000 0.883 60 N HN 0.370 nan 8.380 nan 0.000 0.548 61 R N 0.400 120.766 120.500 -0.224 0.000 2.771 61 R HA 0.384 4.724 4.340 -0.000 0.000 0.274 61 R C 0.173 176.433 176.300 -0.067 0.000 0.987 61 R CA -0.861 55.158 56.100 -0.134 0.000 0.908 61 R CB 1.648 31.857 30.300 -0.151 0.000 1.213 61 R HN 0.164 nan 8.270 nan 0.000 0.468 62 K N 2.594 123.003 120.400 0.014 0.000 2.379 62 K HA 0.057 4.377 4.320 -0.000 0.000 0.284 62 K C 0.867 177.545 176.600 0.130 0.000 1.044 62 K CA -0.207 56.115 56.287 0.058 0.000 0.974 62 K CB 0.552 33.074 32.500 0.037 0.000 0.962 62 K HN 0.722 nan 8.250 nan 0.000 0.474 63 W N 5.948 127.259 121.300 0.019 0.000 2.905 63 W HA 0.061 4.720 4.660 -0.000 0.000 0.251 63 W C -0.836 176.040 176.519 0.595 0.000 1.305 63 W CA -0.263 57.137 57.345 0.091 0.000 1.465 63 W CB -0.106 29.273 29.460 -0.135 0.000 1.122 63 W HN 0.392 nan 8.180 nan 0.000 0.659 64 F N 2.094 121.769 119.950 -0.459 0.000 2.652 64 F HA 0.455 4.982 4.527 -0.000 0.000 0.320 64 F C -2.863 172.719 175.800 -0.363 0.000 1.115 64 F CA -2.016 55.660 58.000 -0.541 0.000 1.053 64 F CB 1.023 39.183 39.000 -1.401 0.000 1.297 64 F HN -0.378 nan 8.300 nan 0.000 0.471 65 P HA 0.367 nan 4.420 nan 0.000 0.275 65 P C -1.150 176.092 177.300 -0.095 0.000 1.227 65 P CA -0.287 62.275 63.100 -0.898 0.000 0.781 65 P CB 1.082 32.320 31.700 -0.770 0.000 0.906 66 A N 2.452 125.438 122.820 0.277 0.000 2.491 66 A HA 0.134 4.454 4.320 -0.000 0.000 0.261 66 A C 0.410 178.079 177.584 0.142 0.000 1.101 66 A CA 0.145 52.369 52.037 0.311 0.000 0.772 66 A CB -0.520 18.537 19.000 0.094 0.000 1.043 66 A HN 0.464 nan 8.150 nan 0.000 0.501 67 E N 2.961 123.272 120.200 0.185 0.000 2.366 67 E HA 0.287 4.637 4.350 -0.000 0.000 0.266 67 E C -1.688 174.976 176.600 0.106 0.000 1.051 67 E CA -1.521 54.946 56.400 0.111 0.000 0.884 67 E CB 0.761 30.533 29.700 0.121 0.000 1.006 67 E HN 0.387 nan 8.360 nan 0.000 0.417 68 P HA -0.139 nan 4.420 nan 0.000 0.215 68 P C 0.579 177.924 177.300 0.076 0.000 1.157 68 P CA 0.992 64.111 63.100 0.032 0.000 0.863 68 P CB 0.288 31.994 31.700 0.010 0.000 0.787 69 E N -0.673 119.583 120.200 0.093 0.000 2.209 69 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 69 E C 1.487 178.201 176.600 0.190 0.000 0.993 69 E CA 1.236 57.705 56.400 0.115 0.000 0.819 69 E CB -0.731 29.030 29.700 0.100 0.000 0.745 69 E HN 0.185 nan 8.360 nan 0.000 0.477 70 D N -1.331 119.222 120.400 0.255 0.000 2.162 70 D HA -0.051 4.589 4.640 -0.000 0.000 0.203 70 D C 1.818 178.410 176.300 0.486 0.000 0.967 70 D CA 0.513 54.782 54.000 0.449 0.000 0.840 70 D CB -0.032 41.088 40.800 0.534 0.000 0.972 70 D HN 0.047 nan 8.370 nan 0.000 0.482 71 V N 0.904 120.978 119.914 0.266 0.000 2.515 71 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 71 V C 2.492 178.637 176.094 0.085 0.000 1.058 71 V CA 1.340 63.673 62.300 0.055 0.000 1.064 71 V CB -0.315 31.421 31.823 -0.147 0.000 0.675 71 V HN 0.128 nan 8.190 nan 0.000 0.461 72 R N -0.027 120.527 120.500 0.091 0.000 2.075 72 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 72 R C 2.015 178.360 176.300 0.075 0.000 1.126 72 R CA 1.837 57.972 56.100 0.059 0.000 0.963 72 R CB -0.272 30.061 30.300 0.056 0.000 0.858 72 R HN 0.452 nan 8.270 nan 0.000 0.435 73 D N -0.319 120.176 120.400 0.159 0.000 2.123 73 D HA -0.205 4.434 4.640 -0.000 0.000 0.196 73 D C 1.547 177.862 176.300 0.026 0.000 0.992 73 D CA 1.128 55.247 54.000 0.198 0.000 0.833 73 D CB -0.392 40.665 40.800 0.428 0.000 0.954 73 D HN 0.279 nan 8.370 nan 0.000 0.455 74 Y N 1.225 121.282 120.300 -0.404 0.000 2.224 74 Y HA -0.117 4.433 4.550 -0.000 0.000 0.289 74 Y C 2.094 177.831 175.900 -0.271 0.000 1.146 74 Y CA 1.176 58.801 58.100 -0.791 0.000 1.182 74 Y CB -0.328 37.727 38.460 -0.675 0.000 0.983 74 Y HN -0.061 nan 8.280 nan 0.000 0.524 75 L N -0.695 120.398 121.223 -0.218 0.000 2.056 75 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 75 L C 2.385 179.117 176.870 -0.230 0.000 1.078 75 L CA 1.167 55.847 54.840 -0.267 0.000 0.749 75 L CB -0.639 41.342 42.059 -0.129 0.000 0.901 75 L HN 0.266 nan 8.230 nan 0.000 0.433 76 L N -1.275 119.879 121.223 -0.115 0.000 2.191 76 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 76 L C 2.569 179.395 176.870 -0.073 0.000 1.103 76 L CA 1.044 55.842 54.840 -0.070 0.000 0.769 76 L CB -0.541 41.520 42.059 0.004 0.000 0.908 76 L HN 0.294 nan 8.230 nan 0.000 0.438 77 Y N 0.554 120.719 120.300 -0.225 0.000 2.263 77 Y HA -0.131 4.419 4.550 -0.000 0.000 0.292 77 Y C 2.188 177.920 175.900 -0.279 0.000 1.130 77 Y CA 1.212 59.191 58.100 -0.202 0.000 1.179 77 Y CB -0.144 38.165 38.460 -0.252 0.000 0.998 77 Y HN -0.011 nan 8.280 nan 0.000 0.532 78 L N 0.470 121.284 121.223 -0.682 0.000 2.275 78 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 78 L C 2.634 179.212 176.870 -0.486 0.000 1.119 78 L CA 1.518 55.918 54.840 -0.733 0.000 0.790 78 L CB -0.518 41.110 42.059 -0.718 0.000 0.919 78 L HN 0.361 nan 8.230 nan 0.000 0.443 79 Q N 0.411 120.000 119.800 -0.351 0.000 2.049 79 Q HA -0.187 4.153 4.340 -0.000 0.000 0.198 79 Q C 2.333 178.208 176.000 -0.208 0.000 0.971 79 Q CA 1.603 57.265 55.803 -0.235 0.000 0.833 79 Q CB -0.050 28.591 28.738 -0.163 0.000 0.896 79 Q HN 0.469 nan 8.270 nan 0.000 0.434 80 A N 1.032 123.732 122.820 -0.200 0.000 1.972 80 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 80 A C 2.040 179.516 177.584 -0.179 0.000 1.169 80 A CA 1.218 53.169 52.037 -0.144 0.000 0.635 80 A CB -0.517 18.436 19.000 -0.079 0.000 0.810 80 A HN 0.339 nan 8.150 nan 0.000 0.446 81 R N -1.301 119.015 120.500 -0.307 0.000 2.341 81 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 81 R C 1.307 177.493 176.300 -0.191 0.000 1.082 81 R CA 0.675 56.608 56.100 -0.278 0.000 1.017 81 R CB -0.355 29.689 30.300 -0.427 0.000 0.860 81 R HN 0.769 nan 8.270 nan 0.000 0.473 82 G N 0.409 109.101 108.800 -0.180 0.000 2.136 82 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.242 82 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.242 82 G C 0.122 174.936 174.900 -0.142 0.000 0.989 82 G CA -0.177 44.843 45.100 -0.135 0.000 0.682 82 G HN 0.184 nan 8.290 nan 0.000 0.522 83 L N 0.465 121.575 121.223 -0.190 0.000 2.473 83 L HA 0.504 4.844 4.340 -0.000 0.000 0.268 83 L C 1.378 178.156 176.870 -0.153 0.000 1.215 83 L CA 0.039 54.769 54.840 -0.184 0.000 0.823 83 L CB 0.587 42.490 42.059 -0.260 0.000 1.099 83 L HN 0.385 nan 8.230 nan 0.000 0.483 84 A N 2.061 124.806 122.820 -0.126 0.000 2.371 84 A HA 0.287 4.607 4.320 -0.000 0.000 0.257 84 A C 1.118 178.641 177.584 -0.102 0.000 1.089 84 A CA -0.566 51.413 52.037 -0.097 0.000 0.794 84 A CB 0.831 19.786 19.000 -0.074 0.000 1.029 84 A HN 0.597 nan 8.150 nan 0.000 0.488 85 V N 2.415 122.279 119.914 -0.083 0.000 2.324 85 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 85 V C 2.647 178.701 176.094 -0.067 0.000 1.060 85 V CA 2.287 64.540 62.300 -0.079 0.000 1.042 85 V CB -0.617 31.169 31.823 -0.061 0.000 0.650 85 V HN 0.933 nan 8.190 nan 0.000 0.450 86 K N -0.078 120.292 120.400 -0.049 0.000 2.209 86 K HA -0.141 4.178 4.320 -0.000 0.000 0.204 86 K C 2.160 178.743 176.600 -0.028 0.000 1.048 86 K CA 1.788 58.055 56.287 -0.033 0.000 0.940 86 K CB -0.562 31.926 32.500 -0.021 0.000 0.729 86 K HN 0.550 nan 8.250 nan 0.000 0.451 87 T N 1.187 115.714 114.554 -0.046 0.000 2.851 87 T HA 0.039 4.389 4.350 -0.000 0.000 0.262 87 T C 1.958 176.622 174.700 -0.060 0.000 1.043 87 T CA 0.812 62.894 62.100 -0.031 0.000 1.140 87 T CB -0.003 68.819 68.868 -0.077 0.000 0.872 87 T HN 0.146 nan 8.240 nan 0.000 0.446 88 I N 0.961 121.442 120.570 -0.149 0.000 2.335 88 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 88 I C 2.717 178.792 176.117 -0.070 0.000 1.129 88 I CA 1.336 62.522 61.300 -0.190 0.000 1.402 88 I CB -0.267 37.615 38.000 -0.196 0.000 1.069 88 I HN 0.279 nan 8.210 nan 0.000 0.424 89 Q N 0.183 119.958 119.800 -0.042 0.000 2.172 89 Q HA -0.255 4.085 4.340 -0.000 0.000 0.200 89 Q C 2.106 178.112 176.000 0.011 0.000 0.964 89 Q CA 1.185 56.975 55.803 -0.022 0.000 0.855 89 Q CB 0.100 28.821 28.738 -0.029 0.000 0.918 89 Q HN 0.365 nan 8.270 nan 0.000 0.444 90 Q N -0.404 119.422 119.800 0.043 0.000 2.050 90 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 90 Q C 1.524 177.577 176.000 0.089 0.000 0.980 90 Q CA 1.939 57.775 55.803 0.056 0.000 0.840 90 Q CB -0.281 28.507 28.738 0.083 0.000 0.898 90 Q HN 0.576 nan 8.270 nan 0.000 0.424 91 H N -0.280 118.779 119.070 -0.019 0.000 2.319 91 H HA -0.125 4.430 4.556 -0.000 0.000 0.299 91 H C 2.109 177.428 175.328 -0.016 0.000 1.092 91 H CA 1.421 57.482 56.048 0.022 0.000 1.302 91 H CB -0.006 29.805 29.762 0.081 0.000 1.373 91 H HN 0.288 nan 8.280 nan 0.000 0.497 92 L N 0.301 121.577 121.223 0.087 0.000 2.083 92 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 92 L C 2.680 179.516 176.870 -0.056 0.000 1.083 92 L CA 1.228 56.058 54.840 -0.018 0.000 0.752 92 L CB -0.535 41.502 42.059 -0.037 0.000 0.899 92 L HN 0.307 nan 8.230 nan 0.000 0.433 93 G N -1.397 107.380 108.800 -0.038 0.000 2.402 93 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 93 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 93 G C 1.405 176.256 174.900 -0.082 0.000 1.162 93 G CA 0.111 45.175 45.100 -0.059 0.000 0.777 93 G HN 0.314 nan 8.290 nan 0.000 0.539 94 Q N -0.261 119.488 119.800 -0.085 0.000 2.079 94 Q HA 0.040 4.380 4.340 -0.000 0.000 0.200 94 Q C 2.656 178.612 176.000 -0.074 0.000 0.974 94 Q CA 0.497 56.235 55.803 -0.108 0.000 0.840 94 Q CB -0.569 28.098 28.738 -0.119 0.000 0.898 94 Q HN 0.351 nan 8.270 nan 0.000 0.430 95 L N 1.774 122.942 121.223 -0.092 0.000 2.079 95 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 95 L C 1.868 178.670 176.870 -0.113 0.000 1.081 95 L CA 1.529 56.291 54.840 -0.130 0.000 0.752 95 L CB -1.051 40.813 42.059 -0.326 0.000 0.896 95 L HN 0.206 nan 8.230 nan 0.000 0.433 96 N N -1.122 117.503 118.700 -0.124 0.000 2.142 96 N HA -0.186 4.553 4.740 -0.000 0.000 0.186 96 N C 1.851 177.358 175.510 -0.005 0.000 1.023 96 N CA 1.336 54.333 53.050 -0.089 0.000 0.852 96 N CB -0.202 38.234 38.487 -0.085 0.000 0.998 96 N HN 0.377 nan 8.380 nan 0.000 0.424 97 M N 0.665 120.244 119.600 -0.035 0.000 2.126 97 M HA -0.135 4.345 4.480 -0.000 0.000 0.259 97 M C 1.984 178.302 176.300 0.031 0.000 1.073 97 M CA 1.394 56.663 55.300 -0.051 0.000 1.103 97 M CB -0.390 32.106 32.600 -0.173 0.000 1.284 97 M HN 0.066 nan 8.290 nan 0.000 0.420 98 L N -0.048 121.210 121.223 0.058 0.000 2.171 98 L HA -0.351 3.989 4.340 -0.000 0.000 0.216 98 L C 2.072 179.114 176.870 0.288 0.000 1.084 98 L CA 2.140 57.081 54.840 0.168 0.000 0.771 98 L CB -0.996 41.217 42.059 0.256 0.000 0.890 98 L HN 0.531 nan 8.230 nan 0.000 0.437 99 H N -1.244 117.903 119.070 0.129 0.000 2.273 99 H HA -0.040 4.516 4.556 -0.000 0.000 0.311 99 H C 2.271 177.644 175.328 0.074 0.000 1.057 99 H CA 1.366 57.488 56.048 0.123 0.000 1.360 99 H CB -0.319 29.452 29.762 0.015 0.000 1.414 99 H HN 0.107 nan 8.280 nan 0.000 0.516 100 R N 1.323 121.924 120.500 0.168 0.000 2.103 100 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 100 R C 1.357 177.707 176.300 0.083 0.000 1.142 100 R CA 1.317 57.472 56.100 0.091 0.000 0.960 100 R CB -0.280 30.054 30.300 0.057 0.000 0.858 100 R HN 0.053 nan 8.270 nan 0.000 0.439 101 R N 0.887 121.437 120.500 0.083 0.000 2.346 101 R HA -0.000 4.340 4.340 -0.000 0.000 0.208 101 R C 0.725 177.090 176.300 0.107 0.000 1.052 101 R CA 0.919 57.069 56.100 0.084 0.000 1.116 101 R CB -0.453 29.875 30.300 0.047 0.000 1.003 101 R HN 0.408 nan 8.270 nan 0.000 0.482 102 S N -3.447 112.320 115.700 0.111 0.000 2.998 102 S HA 0.224 4.694 4.470 -0.000 0.000 0.256 102 S C 0.898 175.552 174.600 0.090 0.000 0.970 102 S CA 0.145 58.418 58.200 0.123 0.000 1.238 102 S CB 0.304 63.608 63.200 0.174 0.000 1.170 102 S HN 0.325 nan 8.310 nan 0.000 0.663 103 G N 1.197 110.039 108.800 0.069 0.000 2.157 103 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 103 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 103 G C -0.137 174.775 174.900 0.020 0.000 0.979 103 G CA 0.497 45.623 45.100 0.044 0.000 0.650 103 G HN 0.640 nan 8.290 nan 0.000 0.529 104 L N 0.121 121.351 121.223 0.011 0.000 2.331 104 L HA 0.640 4.979 4.340 -0.000 0.000 0.268 104 L C -2.039 174.851 176.870 0.034 0.000 1.015 104 L CA -2.637 52.194 54.840 -0.016 0.000 0.807 104 L CB 1.175 43.160 42.059 -0.123 0.000 1.293 104 L HN -0.160 nan 8.230 nan 0.000 0.451 105 P HA 0.202 nan 4.420 nan 0.000 0.276 105 P C -1.345 175.982 177.300 0.045 0.000 1.230 105 P CA -0.443 62.672 63.100 0.023 0.000 0.776 105 P CB 0.460 32.161 31.700 0.002 0.000 0.888 106 R N 3.857 124.363 120.500 0.010 0.000 2.531 106 R HA 0.522 4.862 4.340 -0.000 0.000 0.273 106 R C -2.423 173.802 176.300 -0.125 0.000 1.070 106 R CA -1.970 54.094 56.100 -0.060 0.000 1.112 106 R CB -0.700 29.574 30.300 -0.042 0.000 1.049 106 R HN 0.281 nan 8.270 nan 0.000 0.508 107 P HA -0.038 nan 4.420 nan 0.000 0.274 107 P C 0.041 177.266 177.300 -0.125 0.000 1.256 107 P CA -0.018 62.972 63.100 -0.182 0.000 0.795 107 P CB 0.808 32.350 31.700 -0.263 0.000 1.038 108 S N -2.284 113.363 115.700 -0.089 0.000 2.769 108 S HA -0.267 4.203 4.470 -0.000 0.000 0.264 108 S C 0.859 175.429 174.600 -0.049 0.000 1.288 108 S CA 1.548 59.709 58.200 -0.065 0.000 1.378 108 S CB -2.885 60.273 63.200 -0.071 0.000 1.702 108 S HN 0.516 nan 8.310 nan 0.000 0.656 109 D N 1.885 122.255 120.400 -0.050 0.000 2.363 109 D HA 0.368 5.008 4.640 -0.000 0.000 0.214 109 D C 0.439 176.722 176.300 -0.028 0.000 1.093 109 D CA 0.840 54.820 54.000 -0.034 0.000 0.837 109 D CB 0.798 41.580 40.800 -0.030 0.000 0.948 109 D HN 0.849 nan 8.370 nan 0.000 0.507 110 S N -1.545 114.136 115.700 -0.032 0.000 2.566 110 S HA 0.323 4.793 4.470 -0.000 0.000 0.298 110 S C 0.816 175.404 174.600 -0.020 0.000 1.083 110 S CA -0.832 57.354 58.200 -0.023 0.000 0.978 110 S CB 1.984 65.170 63.200 -0.024 0.000 1.073 110 S HN -0.158 nan 8.310 nan 0.000 0.491 111 N N 1.628 120.321 118.700 -0.012 0.000 2.069 111 N HA -0.109 4.631 4.740 -0.000 0.000 0.191 111 N C 1.915 177.420 175.510 -0.009 0.000 1.031 111 N CA 2.140 55.184 53.050 -0.010 0.000 0.852 111 N CB -0.823 37.661 38.487 -0.005 0.000 1.018 111 N HN 0.813 nan 8.380 nan 0.000 0.423 112 A N 0.001 122.818 122.820 -0.005 0.000 1.851 112 A HA -0.120 4.199 4.320 -0.000 0.000 0.216 112 A C 2.427 180.006 177.584 -0.008 0.000 1.195 112 A CA 1.973 54.010 52.037 -0.000 0.000 0.622 112 A CB -1.095 17.911 19.000 0.011 0.000 0.831 112 A HN 0.158 nan 8.150 nan 0.000 0.444 113 V N -0.244 119.661 119.914 -0.016 0.000 2.594 113 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 113 V C 2.677 178.751 176.094 -0.033 0.000 1.069 113 V CA 2.164 64.446 62.300 -0.029 0.000 1.082 113 V CB -0.615 31.178 31.823 -0.049 0.000 0.680 113 V HN 0.548 nan 8.190 nan 0.000 0.469 114 S N -0.477 115.205 115.700 -0.029 0.000 2.406 114 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 114 S C 1.790 176.376 174.600 -0.024 0.000 1.020 114 S CA 1.034 59.217 58.200 -0.029 0.000 0.965 114 S CB -0.123 63.062 63.200 -0.025 0.000 0.798 114 S HN 0.493 nan 8.310 nan 0.000 0.488 115 L N 0.752 121.963 121.223 -0.019 0.000 2.209 115 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 115 L C 2.094 178.953 176.870 -0.019 0.000 1.094 115 L CA 0.518 55.348 54.840 -0.017 0.000 0.790 115 L CB -0.385 41.667 42.059 -0.011 0.000 0.932 115 L HN 0.199 nan 8.230 nan 0.000 0.447 116 V N -1.391 118.510 119.914 -0.020 0.000 2.358 116 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 116 V C 2.431 178.503 176.094 -0.037 0.000 1.047 116 V CA 1.301 63.586 62.300 -0.024 0.000 1.035 116 V CB -0.546 31.263 31.823 -0.023 0.000 0.658 116 V HN 0.332 nan 8.190 nan 0.000 0.452 117 M N 0.459 120.035 119.600 -0.040 0.000 2.108 117 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 117 M C 2.260 178.535 176.300 -0.042 0.000 1.066 117 M CA 1.847 57.118 55.300 -0.048 0.000 1.107 117 M CB -0.904 31.668 32.600 -0.047 0.000 1.356 117 M HN 0.281 nan 8.290 nan 0.000 0.406 118 R N -0.702 119.778 120.500 -0.034 0.000 2.062 118 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 118 R C 2.480 178.763 176.300 -0.029 0.000 1.136 118 R CA 1.818 57.900 56.100 -0.029 0.000 0.948 118 R CB -0.439 29.847 30.300 -0.024 0.000 0.845 118 R HN 0.394 nan 8.270 nan 0.000 0.430 119 R N 0.648 121.132 120.500 -0.027 0.000 2.091 119 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 119 R C 2.134 178.414 176.300 -0.033 0.000 1.136 119 R CA 1.912 57.997 56.100 -0.026 0.000 0.959 119 R CB -0.346 29.941 30.300 -0.021 0.000 0.856 119 R HN 0.353 nan 8.270 nan 0.000 0.437 120 I N 0.227 120.772 120.570 -0.042 0.000 2.252 120 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 120 I C 2.810 178.895 176.117 -0.052 0.000 1.102 120 I CA 1.212 62.480 61.300 -0.054 0.000 1.385 120 I CB -0.339 37.618 38.000 -0.072 0.000 1.064 120 I HN 0.242 nan 8.210 nan 0.000 0.414 121 R N 1.418 121.890 120.500 -0.047 0.000 2.096 121 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 121 R C 2.259 178.537 176.300 -0.036 0.000 1.127 121 R CA 1.596 57.670 56.100 -0.043 0.000 0.968 121 R CB -0.047 30.230 30.300 -0.038 0.000 0.861 121 R HN 0.210 nan 8.270 nan 0.000 0.440 122 K N 0.551 120.932 120.400 -0.032 0.000 1.975 122 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 122 K C 1.786 178.369 176.600 -0.028 0.000 1.041 122 K CA 1.824 58.094 56.287 -0.027 0.000 0.942 122 K CB -0.072 32.414 32.500 -0.023 0.000 0.729 122 K HN 0.184 nan 8.250 nan 0.000 0.439 123 E N 0.369 120.552 120.200 -0.029 0.000 2.197 123 E HA -0.281 4.069 4.350 -0.000 0.000 0.205 123 E C 1.851 178.431 176.600 -0.033 0.000 1.029 123 E CA 1.754 58.137 56.400 -0.029 0.000 0.828 123 E CB -0.248 29.433 29.700 -0.031 0.000 0.737 123 E HN 0.321 nan 8.360 nan 0.000 0.464 124 N N -0.068 118.608 118.700 -0.039 0.000 2.171 124 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 124 N C 1.722 177.211 175.510 -0.035 0.000 1.021 124 N CA 0.605 53.629 53.050 -0.042 0.000 0.854 124 N CB -0.039 38.416 38.487 -0.053 0.000 0.994 124 N HN -0.061 nan 8.380 nan 0.000 0.426 125 V N 1.031 120.927 119.914 -0.031 0.000 2.720 125 V HA -0.163 3.956 4.120 -0.000 0.000 0.256 125 V C 1.128 177.209 176.094 -0.022 0.000 1.082 125 V CA 1.457 63.741 62.300 -0.026 0.000 1.101 125 V CB -0.370 31.439 31.823 -0.023 0.000 0.693 125 V HN 0.307 nan 8.190 nan 0.000 0.479 126 D N -0.044 120.342 120.400 -0.023 0.000 2.333 126 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 126 D C 2.061 178.349 176.300 -0.020 0.000 0.984 126 D CA 1.041 55.030 54.000 -0.019 0.000 0.873 126 D CB 0.261 41.050 40.800 -0.018 0.000 0.935 126 D HN 0.447 nan 8.370 nan 0.000 0.521 127 A N 0.184 122.990 122.820 -0.024 0.000 2.209 127 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 127 A C 1.575 179.147 177.584 -0.021 0.000 1.158 127 A CA 1.062 53.085 52.037 -0.024 0.000 0.742 127 A CB -0.279 18.703 19.000 -0.030 0.000 0.790 127 A HN 0.221 nan 8.150 nan 0.000 0.472 128 G N -0.206 108.582 108.800 -0.020 0.000 2.248 128 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 128 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 128 G C -0.189 174.701 174.900 -0.017 0.000 1.085 128 G CA 0.277 45.367 45.100 -0.017 0.000 0.845 128 G HN 0.860 nan 8.290 nan 0.000 0.494 129 E N 0.334 120.521 120.200 -0.022 0.000 2.283 129 E HA 0.624 4.974 4.350 -0.000 0.000 0.278 129 E C 0.658 177.249 176.600 -0.016 0.000 1.027 129 E CA -0.792 55.595 56.400 -0.023 0.000 0.843 129 E CB 0.525 30.206 29.700 -0.033 0.000 1.062 129 E HN 0.657 nan 8.360 nan 0.000 0.401 130 R N 2.035 122.529 120.500 -0.009 0.000 2.698 130 R HA 0.635 4.975 4.340 -0.000 0.000 0.275 130 R C -1.086 175.222 176.300 0.013 0.000 1.001 130 R CA -0.995 55.105 56.100 0.001 0.000 0.896 130 R CB 1.204 31.507 30.300 0.005 0.000 1.218 130 R HN 0.416 nan 8.270 nan 0.000 0.462 131 A N 2.811 125.643 122.820 0.019 0.000 2.511 131 A HA 0.225 4.545 4.320 -0.000 0.000 0.242 131 A C -0.177 177.453 177.584 0.076 0.000 1.069 131 A CA -0.090 51.972 52.037 0.042 0.000 0.763 131 A CB 0.270 19.293 19.000 0.038 0.000 1.001 131 A HN 0.610 nan 8.150 nan 0.000 0.498 132 K N 0.639 121.115 120.400 0.128 0.000 2.240 132 K HA 0.540 4.860 4.320 -0.000 0.000 0.237 132 K C -0.223 176.543 176.600 0.276 0.000 1.027 132 K CA -0.482 55.935 56.287 0.216 0.000 0.937 132 K CB 1.141 33.813 32.500 0.286 0.000 1.171 132 K HN 0.874 nan 8.250 nan 0.000 0.479 133 Q N -0.279 119.634 119.800 0.188 0.000 2.479 133 Q HA 0.342 4.682 4.340 -0.000 0.000 0.276 133 Q C -1.613 173.942 176.000 -0.742 0.000 0.989 133 Q CA -0.563 55.170 55.803 -0.117 0.000 0.864 133 Q CB 1.913 30.686 28.738 0.058 0.000 1.444 133 Q HN 0.719 nan 8.270 nan 0.000 0.388 134 A N 2.253 124.510 122.820 -0.938 0.000 2.624 134 A HA 0.090 4.410 4.320 -0.000 0.000 0.231 134 A C -0.194 177.138 177.584 -0.420 0.000 1.034 134 A CA 0.099 51.629 52.037 -0.845 0.000 0.754 134 A CB -0.100 18.682 19.000 -0.363 0.000 0.953 134 A HN 0.611 nan 8.150 nan 0.000 0.509 135 L N 2.796 123.869 121.223 -0.250 0.000 2.360 135 L HA 0.517 4.857 4.340 -0.000 0.000 0.276 135 L C 0.789 177.727 176.870 0.114 0.000 1.121 135 L CA 0.585 55.412 54.840 -0.022 0.000 0.845 135 L CB 0.454 42.535 42.059 0.036 0.000 1.143 135 L HN 0.895 nan 8.230 nan 0.000 0.452 136 A N 4.849 127.724 122.820 0.093 0.000 2.445 136 A HA 0.250 4.570 4.320 -0.000 0.000 0.242 136 A C -0.556 177.171 177.584 0.239 0.000 1.075 136 A CA -0.054 52.038 52.037 0.092 0.000 0.777 136 A CB -0.195 18.819 19.000 0.023 0.000 1.013 136 A HN 0.708 nan 8.150 nan 0.000 0.493 137 F N 1.874 121.759 119.950 -0.108 0.000 2.453 137 F HA 0.352 4.879 4.527 -0.000 0.000 0.358 137 F C 0.186 175.898 175.800 -0.147 0.000 1.129 137 F CA -0.391 57.413 58.000 -0.326 0.000 1.200 137 F CB 0.473 39.099 39.000 -0.623 0.000 1.431 137 F HN 0.754 nan 8.300 nan 0.000 0.503 138 E N 1.590 121.618 120.200 -0.287 0.000 2.322 138 E HA 0.212 4.562 4.350 -0.000 0.000 0.257 138 E C 0.987 177.304 176.600 -0.471 0.000 1.155 138 E CA -0.668 55.616 56.400 -0.194 0.000 0.936 138 E CB 0.804 30.463 29.700 -0.067 0.000 1.130 138 E HN 0.432 nan 8.360 nan 0.000 0.465 139 R N 0.670 120.977 120.500 -0.322 0.000 2.119 139 R HA -0.203 4.137 4.340 -0.000 0.000 0.246 139 R C 2.178 178.315 176.300 -0.270 0.000 1.146 139 R CA 2.629 58.492 56.100 -0.394 0.000 0.962 139 R CB -1.152 29.108 30.300 -0.067 0.000 0.863 139 R HN 0.705 nan 8.270 nan 0.000 0.442 140 T N -1.559 112.886 114.554 -0.182 0.000 2.962 140 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 140 T C 1.368 175.973 174.700 -0.158 0.000 1.088 140 T CA 1.569 63.594 62.100 -0.124 0.000 1.127 140 T CB -0.287 68.546 68.868 -0.058 0.000 0.883 140 T HN 0.292 nan 8.240 nan 0.000 0.493 141 D N -0.302 119.919 120.400 -0.298 0.000 2.194 141 D HA 0.036 4.676 4.640 -0.000 0.000 0.204 141 D C 1.539 177.596 176.300 -0.405 0.000 0.964 141 D CA 0.598 54.405 54.000 -0.320 0.000 0.846 141 D CB -0.243 40.235 40.800 -0.536 0.000 0.962 141 D HN 0.451 nan 8.370 nan 0.000 0.490 142 F N 2.362 121.851 119.950 -0.769 0.000 2.146 142 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 142 F C 1.727 177.397 175.800 -0.216 0.000 1.096 142 F CA 1.165 58.893 58.000 -0.453 0.000 1.275 142 F CB -0.117 38.540 39.000 -0.571 0.000 1.008 142 F HN -0.231 nan 8.300 nan 0.000 0.480 143 D N 0.011 120.258 120.400 -0.255 0.000 2.117 143 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 143 D C 2.265 178.440 176.300 -0.209 0.000 0.987 143 D CA 1.373 55.212 54.000 -0.268 0.000 0.829 143 D CB -0.395 40.321 40.800 -0.141 0.000 0.961 143 D HN 0.420 nan 8.370 nan 0.000 0.460 144 Q N -0.146 119.575 119.800 -0.132 0.000 2.046 144 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 144 Q C 2.288 178.250 176.000 -0.064 0.000 0.975 144 Q CA 0.682 56.439 55.803 -0.076 0.000 0.836 144 Q CB 0.095 28.819 28.738 -0.023 0.000 0.896 144 Q HN 0.082 nan 8.270 nan 0.000 0.428 145 V N 0.826 120.725 119.914 -0.025 0.000 2.515 145 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 145 V C 2.287 178.344 176.094 -0.061 0.000 1.058 145 V CA 1.572 63.896 62.300 0.040 0.000 1.064 145 V CB -0.472 31.480 31.823 0.214 0.000 0.675 145 V HN 0.312 nan 8.190 nan 0.000 0.461 146 R N 0.534 120.900 120.500 -0.223 0.000 2.193 146 R HA -0.064 4.275 4.340 -0.000 0.000 0.213 146 R C 2.217 178.407 176.300 -0.185 0.000 1.055 146 R CA 1.455 57.378 56.100 -0.295 0.000 0.995 146 R CB -0.149 29.751 30.300 -0.667 0.000 0.893 146 R HN 0.639 nan 8.270 nan 0.000 0.459 147 S N -0.715 114.893 115.700 -0.154 0.000 2.603 147 S HA 0.083 4.553 4.470 -0.000 0.000 0.220 147 S C 1.631 176.191 174.600 -0.067 0.000 0.967 147 S CA -0.020 58.118 58.200 -0.103 0.000 0.920 147 S CB 0.149 63.293 63.200 -0.094 0.000 0.773 147 S HN 0.306 nan 8.310 nan 0.000 0.529 148 L N -0.726 120.462 121.223 -0.058 0.000 2.653 148 L HA 0.423 4.763 4.340 -0.000 0.000 0.230 148 L C 2.214 179.070 176.870 -0.023 0.000 1.055 148 L CA 0.320 55.138 54.840 -0.037 0.000 0.880 148 L CB -0.043 41.997 42.059 -0.033 0.000 1.195 148 L HN 0.293 nan 8.230 nan 0.000 0.492 149 M N -0.184 119.402 119.600 -0.023 0.000 2.502 149 M HA -0.010 4.470 4.480 -0.000 0.000 0.243 149 M C 1.631 177.929 176.300 -0.004 0.000 1.130 149 M CA 0.498 55.795 55.300 -0.005 0.000 1.055 149 M CB 0.161 32.766 32.600 0.008 0.000 1.457 149 M HN 0.193 nan 8.290 nan 0.000 0.488 150 E N -0.046 120.141 120.200 -0.022 0.000 2.482 150 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 150 E C 0.729 177.329 176.600 -0.000 0.000 1.047 150 E CA 0.651 57.043 56.400 -0.013 0.000 0.869 150 E CB -0.149 29.529 29.700 -0.038 0.000 0.836 150 E HN 0.422 nan 8.360 nan 0.000 0.520 151 N N 0.708 119.407 118.700 -0.002 0.000 2.236 151 N HA 0.026 4.766 4.740 -0.000 0.000 0.196 151 N C -0.443 175.075 175.510 0.012 0.000 1.114 151 N CA 0.111 53.163 53.050 0.003 0.000 0.859 151 N CB 1.150 39.635 38.487 -0.004 0.000 0.982 151 N HN 0.005 nan 8.380 nan 0.000 0.493 152 S N 0.278 115.990 115.700 0.019 0.000 2.508 152 S HA 0.175 4.645 4.470 -0.000 0.000 0.284 152 S C 0.476 175.100 174.600 0.041 0.000 1.192 152 S CA -0.446 57.771 58.200 0.027 0.000 1.070 152 S CB 1.457 64.674 63.200 0.028 0.000 1.004 152 S HN -0.020 nan 8.310 nan 0.000 0.493 153 D N 2.200 122.624 120.400 0.040 0.000 2.350 153 D HA 0.123 4.763 4.640 -0.000 0.000 0.213 153 D C 0.391 176.729 176.300 0.063 0.000 1.031 153 D CA 0.098 54.128 54.000 0.049 0.000 0.861 153 D CB 0.244 41.067 40.800 0.038 0.000 0.926 153 D HN 0.409 nan 8.370 nan 0.000 0.520 154 R N 0.365 120.900 120.500 0.059 0.000 2.619 154 R HA -0.086 4.254 4.340 -0.000 0.000 0.268 154 R C 1.331 177.693 176.300 0.103 0.000 0.990 154 R CA 0.034 56.174 56.100 0.067 0.000 1.092 154 R CB 0.379 30.710 30.300 0.052 0.000 0.935 154 R HN 0.142 nan 8.270 nan 0.000 0.415 155 C N 2.350 121.724 119.300 0.124 0.000 2.467 155 C HA -0.054 4.406 4.460 -0.000 0.000 0.279 155 C C 2.632 177.756 174.990 0.223 0.000 1.347 155 C CA 0.629 59.772 59.018 0.209 0.000 1.748 155 C CB -0.545 27.318 27.740 0.205 0.000 1.977 155 C HN 0.775 nan 8.230 nan 0.000 0.501 156 Q N -0.027 119.844 119.800 0.119 0.000 2.123 156 Q HA -0.159 4.181 4.340 -0.000 0.000 0.199 156 Q C 1.528 177.528 176.000 0.000 0.000 0.966 156 Q CA 1.657 57.485 55.803 0.042 0.000 0.845 156 Q CB -0.186 28.565 28.738 0.022 0.000 0.907 156 Q HN 0.581 nan 8.270 nan 0.000 0.439 157 D N 0.516 120.936 120.400 0.033 0.000 2.178 157 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 157 D C 1.876 178.197 176.300 0.036 0.000 0.974 157 D CA 0.897 54.911 54.000 0.023 0.000 0.841 157 D CB -0.026 40.794 40.800 0.033 0.000 0.953 157 D HN 0.373 nan 8.370 nan 0.000 0.478 158 I N 0.453 121.077 120.570 0.091 0.000 2.286 158 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 158 I C 2.623 178.793 176.117 0.088 0.000 1.104 158 I CA 0.583 61.971 61.300 0.147 0.000 1.397 158 I CB -0.142 38.019 38.000 0.268 0.000 1.072 158 I HN -0.089 nan 8.210 nan 0.000 0.417 159 R N 1.365 121.815 120.500 -0.084 0.000 2.070 159 R HA -0.190 4.150 4.340 -0.000 0.000 0.233 159 R C 2.132 178.198 176.300 -0.390 0.000 1.137 159 R CA 2.070 57.786 56.100 -0.639 0.000 0.945 159 R CB -0.199 29.457 30.300 -1.072 0.000 0.845 159 R HN 0.317 nan 8.270 nan 0.000 0.430 160 N N 1.131 119.677 118.700 -0.257 0.000 2.069 160 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 160 N C 1.760 177.229 175.510 -0.069 0.000 1.031 160 N CA 1.085 54.027 53.050 -0.180 0.000 0.852 160 N CB -0.480 37.931 38.487 -0.127 0.000 1.018 160 N HN 0.244 nan 8.380 nan 0.000 0.423 161 L N 0.267 121.482 121.223 -0.013 0.000 2.187 161 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 161 L C 1.894 178.822 176.870 0.096 0.000 1.100 161 L CA 1.038 55.912 54.840 0.056 0.000 0.765 161 L CB -0.289 41.806 42.059 0.059 0.000 0.904 161 L HN 0.158 nan 8.230 nan 0.000 0.437 162 A N -0.494 122.370 122.820 0.073 0.000 1.898 162 A HA -0.250 4.070 4.320 -0.000 0.000 0.214 162 A C 2.038 179.682 177.584 0.100 0.000 1.183 162 A CA 1.133 53.261 52.037 0.153 0.000 0.622 162 A CB -0.777 18.368 19.000 0.241 0.000 0.824 162 A HN 0.475 nan 8.150 nan 0.000 0.444 163 F N 0.988 120.775 119.950 -0.271 0.000 2.126 163 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 163 F C 1.822 177.396 175.800 -0.376 0.000 1.096 163 F CA 1.705 59.371 58.000 -0.556 0.000 1.255 163 F CB -0.343 38.072 39.000 -0.974 0.000 0.997 163 F HN 0.142 nan 8.300 nan 0.000 0.479 164 L N 0.228 121.149 121.223 -0.503 0.000 1.976 164 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 164 L C 2.917 179.565 176.870 -0.370 0.000 1.071 164 L CA 1.510 55.996 54.840 -0.589 0.000 0.746 164 L CB -1.822 40.102 42.059 -0.226 0.000 0.890 164 L HN 0.356 nan 8.230 nan 0.000 0.432 165 G N 0.536 109.296 108.800 -0.068 0.000 2.529 165 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 165 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 165 G C 1.560 176.347 174.900 -0.188 0.000 1.177 165 G CA 1.199 46.224 45.100 -0.125 0.000 0.773 165 G HN 0.322 nan 8.290 nan 0.000 0.573 166 I N 1.285 121.775 120.570 -0.133 0.000 2.315 166 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 166 I C 3.259 179.240 176.117 -0.228 0.000 1.117 166 I CA 0.862 62.096 61.300 -0.111 0.000 1.404 166 I CB -0.207 37.816 38.000 0.039 0.000 1.071 166 I HN 0.271 nan 8.210 nan 0.000 0.419 167 A N 0.091 122.650 122.820 -0.435 0.000 1.930 167 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 167 A C 2.256 179.708 177.584 -0.219 0.000 1.175 167 A CA 1.463 53.253 52.037 -0.413 0.000 0.627 167 A CB -0.814 17.739 19.000 -0.745 0.000 0.815 167 A HN 0.539 nan 8.150 nan 0.000 0.443 168 Y N 0.478 120.580 120.300 -0.329 0.000 2.314 168 Y HA -0.045 4.505 4.550 -0.000 0.000 0.294 168 Y C 2.073 177.829 175.900 -0.239 0.000 1.119 168 Y CA 1.579 59.530 58.100 -0.249 0.000 1.179 168 Y CB -0.395 37.858 38.460 -0.346 0.000 1.025 168 Y HN 0.464 nan 8.280 nan 0.000 0.541 169 N N -1.102 117.405 118.700 -0.321 0.000 2.250 169 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 169 N C 1.492 176.847 175.510 -0.257 0.000 1.017 169 N CA 1.520 54.388 53.050 -0.304 0.000 0.866 169 N CB -0.059 38.345 38.487 -0.139 0.000 0.985 169 N HN 0.455 nan 8.380 nan 0.000 0.429 170 T N -1.924 112.505 114.554 -0.207 0.000 3.044 170 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 170 T C 1.012 175.597 174.700 -0.191 0.000 1.081 170 T CA -0.049 61.951 62.100 -0.166 0.000 1.040 170 T CB 0.028 68.829 68.868 -0.111 0.000 0.962 170 T HN 0.176 nan 8.240 nan 0.000 0.506 171 L N -0.212 120.874 121.223 -0.229 0.000 4.312 171 L HA -0.152 4.188 4.340 -0.000 0.000 0.427 171 L C 0.261 176.985 176.870 -0.244 0.000 1.149 171 L CA 0.464 55.155 54.840 -0.249 0.000 0.978 171 L CB -1.987 39.904 42.059 -0.279 0.000 1.963 171 L HN 0.457 nan 8.230 nan 0.000 0.970 172 L N -0.166 120.957 121.223 -0.166 0.000 2.439 172 L HA 0.195 4.535 4.340 -0.000 0.000 0.269 172 L C 1.373 178.201 176.870 -0.071 0.000 1.179 172 L CA -0.200 54.572 54.840 -0.113 0.000 0.828 172 L CB 0.342 42.371 42.059 -0.050 0.000 1.106 172 L HN 0.137 nan 8.230 nan 0.000 0.467 173 R N 1.788 122.268 120.500 -0.034 0.000 2.707 173 R HA 0.106 4.446 4.340 -0.000 0.000 0.270 173 R C 1.452 177.817 176.300 0.108 0.000 1.083 173 R CA -0.270 55.863 56.100 0.054 0.000 1.182 173 R CB 0.512 30.857 30.300 0.075 0.000 1.084 173 R HN 0.651 nan 8.270 nan 0.000 0.528 174 I N -0.729 119.943 120.570 0.170 0.000 2.179 174 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 174 I C 2.126 178.328 176.117 0.141 0.000 1.088 174 I CA 1.711 63.134 61.300 0.205 0.000 1.357 174 I CB -0.767 37.370 38.000 0.229 0.000 1.051 174 I HN 0.625 nan 8.210 nan 0.000 0.409 175 A N 1.445 124.330 122.820 0.108 0.000 1.958 175 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 175 A C 2.225 179.856 177.584 0.079 0.000 1.178 175 A CA 2.421 54.510 52.037 0.086 0.000 0.642 175 A CB -0.863 18.193 19.000 0.094 0.000 0.816 175 A HN 0.695 nan 8.150 nan 0.000 0.453 176 E N -0.617 119.633 120.200 0.084 0.000 2.107 176 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 176 E C 1.862 178.527 176.600 0.108 0.000 0.982 176 E CA 1.074 57.521 56.400 0.079 0.000 0.809 176 E CB -0.253 29.479 29.700 0.053 0.000 0.756 176 E HN 0.726 nan 8.360 nan 0.000 0.459 177 I N 1.189 121.846 120.570 0.146 0.000 2.394 177 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 177 I C 2.360 178.631 176.117 0.256 0.000 1.136 177 I CA 0.723 62.164 61.300 0.233 0.000 1.425 177 I CB -0.169 38.020 38.000 0.315 0.000 1.079 177 I HN 0.057 nan 8.210 nan 0.000 0.425 178 A N 0.350 123.258 122.820 0.147 0.000 2.168 178 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 178 A C 2.257 179.785 177.584 -0.093 0.000 1.152 178 A CA 0.905 52.966 52.037 0.041 0.000 0.716 178 A CB -0.409 18.570 19.000 -0.035 0.000 0.794 178 A HN 0.332 nan 8.150 nan 0.000 0.465 179 R N -0.868 119.645 120.500 0.022 0.000 2.265 179 R HA 0.259 4.599 4.340 -0.000 0.000 0.194 179 R C -0.303 176.138 176.300 0.235 0.000 0.931 179 R CA -0.143 56.002 56.100 0.076 0.000 1.032 179 R CB 0.018 30.378 30.300 0.100 0.000 0.980 179 R HN 0.444 nan 8.270 nan 0.000 0.497 180 I N 3.970 124.660 120.570 0.199 0.000 2.664 180 I HA -0.083 4.087 4.170 -0.000 0.000 0.284 180 I C 0.481 176.744 176.117 0.242 0.000 1.154 180 I CA 0.594 62.005 61.300 0.185 0.000 1.402 180 I CB 0.138 38.216 38.000 0.130 0.000 1.395 180 I HN 0.012 nan 8.210 nan 0.000 0.545 181 R N 5.275 125.888 120.500 0.188 0.000 2.445 181 R HA 0.422 4.762 4.340 -0.000 0.000 0.308 181 R C 0.706 177.020 176.300 0.024 0.000 0.961 181 R CA -0.832 55.328 56.100 0.101 0.000 0.862 181 R CB 1.318 31.579 30.300 -0.065 0.000 1.144 181 R HN 0.335 nan 8.270 nan 0.000 0.447 182 V N 3.088 123.002 119.914 -0.001 0.000 2.295 182 V HA -0.461 3.659 4.120 -0.000 0.000 0.261 182 V C 2.373 178.460 176.094 -0.013 0.000 1.097 182 V CA 2.936 65.225 62.300 -0.018 0.000 1.100 182 V CB -1.015 30.784 31.823 -0.041 0.000 0.737 182 V HN 0.999 nan 8.190 nan 0.000 0.458 183 K N 0.034 120.418 120.400 -0.026 0.000 2.520 183 K HA -0.220 4.100 4.320 -0.000 0.000 0.197 183 K C 1.142 177.734 176.600 -0.014 0.000 1.043 183 K CA 2.071 58.341 56.287 -0.029 0.000 0.944 183 K CB -0.340 32.134 32.500 -0.044 0.000 0.770 183 K HN 0.502 nan 8.250 nan 0.000 0.480 184 D N 0.754 121.166 120.400 0.022 0.000 2.333 184 D HA 0.127 4.767 4.640 -0.000 0.000 0.208 184 D C 0.600 176.990 176.300 0.151 0.000 0.984 184 D CA 0.307 54.352 54.000 0.075 0.000 0.873 184 D CB 0.167 41.026 40.800 0.099 0.000 0.935 184 D HN 0.270 nan 8.370 nan 0.000 0.521 185 I N 1.157 121.781 120.570 0.090 0.000 2.519 185 I HA 0.134 4.304 4.170 -0.000 0.000 0.287 185 I C 0.484 176.658 176.117 0.096 0.000 1.047 185 I CA -0.129 61.228 61.300 0.095 0.000 1.381 185 I CB 1.105 39.133 38.000 0.046 0.000 1.417 185 I HN -0.133 nan 8.210 nan 0.000 0.540 186 S N 5.743 121.513 115.700 0.117 0.000 2.685 186 S HA 0.636 5.106 4.470 -0.000 0.000 0.282 186 S C -0.843 173.800 174.600 0.071 0.000 1.159 186 S CA -1.235 57.025 58.200 0.100 0.000 0.833 186 S CB 2.256 65.559 63.200 0.171 0.000 1.151 186 S HN 0.407 nan 8.310 nan 0.000 0.485 187 R N 0.942 121.474 120.500 0.053 0.000 2.387 187 R HA 0.598 4.938 4.340 -0.000 0.000 0.314 187 R C -0.702 175.620 176.300 0.036 0.000 0.958 187 R CA -0.377 55.746 56.100 0.038 0.000 0.846 187 R CB 1.585 31.901 30.300 0.027 0.000 1.147 187 R HN 0.768 nan 8.270 nan 0.000 0.447 188 T N 2.017 116.588 114.554 0.028 0.000 2.909 188 T HA 0.038 4.388 4.350 -0.000 0.000 0.289 188 T C 0.976 175.687 174.700 0.019 0.000 1.005 188 T CA -0.509 61.604 62.100 0.022 0.000 1.084 188 T CB 0.854 69.730 68.868 0.014 0.000 0.975 188 T HN 0.365 nan 8.240 nan 0.000 0.509 189 D N 2.885 123.295 120.400 0.017 0.000 2.191 189 D HA -0.141 4.499 4.640 -0.000 0.000 0.190 189 D C 2.191 178.500 176.300 0.014 0.000 1.007 189 D CA 1.764 55.772 54.000 0.014 0.000 0.865 189 D CB -0.536 40.271 40.800 0.013 0.000 0.929 189 D HN 0.777 nan 8.370 nan 0.000 0.447 190 G N -0.738 108.070 108.800 0.014 0.000 2.615 190 G HA2 0.060 4.020 3.960 -0.000 0.000 0.213 190 G HA3 0.060 4.020 3.960 -0.000 0.000 0.213 190 G C 1.152 176.061 174.900 0.016 0.000 1.135 190 G CA 0.970 46.078 45.100 0.014 0.000 0.772 190 G HN 0.594 nan 8.290 nan 0.000 0.542 191 G N -0.444 108.367 108.800 0.017 0.000 2.149 191 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.235 191 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.235 191 G C 0.261 175.175 174.900 0.023 0.000 1.018 191 G CA 0.362 45.474 45.100 0.019 0.000 0.728 191 G HN 1.054 nan 8.290 nan 0.000 0.508 192 R N -1.355 119.158 120.500 0.023 0.000 2.888 192 R HA 0.875 5.215 4.340 -0.000 0.000 0.266 192 R C 0.602 176.917 176.300 0.024 0.000 1.020 192 R CA -1.271 54.845 56.100 0.026 0.000 0.963 192 R CB 1.063 31.377 30.300 0.023 0.000 1.197 192 R HN 0.143 nan 8.270 nan 0.000 0.481 193 M N 0.672 120.289 119.600 0.027 0.000 1.921 193 M HA 0.359 4.839 4.480 -0.000 0.000 0.243 193 M C -0.529 175.776 176.300 0.007 0.000 1.280 193 M CA -0.553 54.762 55.300 0.025 0.000 0.988 193 M CB 0.388 33.008 32.600 0.034 0.000 1.336 193 M HN 0.570 nan 8.290 nan 0.000 0.496 194 L N 1.026 122.250 121.223 0.002 0.000 2.849 194 L HA 0.423 4.763 4.340 -0.000 0.000 0.256 194 L C -1.620 175.207 176.870 -0.072 0.000 0.951 194 L CA 0.140 54.944 54.840 -0.060 0.000 1.003 194 L CB 1.039 43.060 42.059 -0.063 0.000 1.408 194 L HN 0.517 nan 8.230 nan 0.000 0.463 195 I N 3.233 123.748 120.570 -0.091 0.000 2.396 195 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 195 I C -0.490 175.549 176.117 -0.130 0.000 0.999 195 I CA -0.540 60.743 61.300 -0.028 0.000 1.310 195 I CB 1.034 39.035 38.000 0.003 0.000 1.404 195 I HN 0.557 nan 8.210 nan 0.000 0.496 196 H N 5.694 124.772 119.070 0.013 0.000 2.476 196 H HA 0.479 5.035 4.556 -0.000 0.000 0.328 196 H C -0.302 175.038 175.328 0.020 0.000 1.073 196 H CA -0.632 55.423 56.048 0.012 0.000 1.229 196 H CB 1.373 31.142 29.762 0.010 0.000 1.432 196 H HN 0.480 nan 8.280 nan 0.000 0.477 197 I N 0.662 121.296 120.570 0.106 0.000 2.337 197 I HA 0.637 4.807 4.170 -0.000 0.000 0.285 197 I C 0.204 176.366 176.117 0.075 0.000 1.041 197 I CA -0.615 60.733 61.300 0.079 0.000 1.199 197 I CB 0.837 38.862 38.000 0.042 0.000 1.370 197 I HN 0.549 nan 8.210 nan 0.000 0.470 198 G N 4.893 113.740 108.800 0.079 0.000 2.434 198 G HA2 0.603 4.563 3.960 -0.000 0.000 0.330 198 G HA3 0.603 4.563 3.960 -0.000 0.000 0.330 198 G C -0.459 174.476 174.900 0.057 0.000 1.155 198 G CA -1.120 44.017 45.100 0.062 0.000 0.917 198 G HN 0.803 nan 8.290 nan 0.000 0.493 199 R N 0.059 120.587 120.500 0.046 0.000 2.080 199 R HA -0.158 4.182 4.340 -0.000 0.000 0.362 199 R C 0.335 176.663 176.300 0.047 0.000 1.156 199 R CA 0.604 56.731 56.100 0.045 0.000 0.964 199 R CB -1.852 28.479 30.300 0.052 0.000 2.865 199 R HN 0.680 nan 8.270 nan 0.000 0.490 200 T N 1.083 115.661 114.554 0.039 0.000 3.074 200 T HA 0.173 4.523 4.350 -0.000 0.000 0.182 200 T C 1.404 176.129 174.700 0.041 0.000 0.747 200 T CA 0.711 62.833 62.100 0.037 0.000 1.884 200 T CB 0.262 69.147 68.868 0.028 0.000 2.388 200 T HN 0.722 nan 8.240 nan 0.000 0.421 201 K N -0.577 119.845 120.400 0.037 0.000 2.256 201 K HA 0.041 4.361 4.320 -0.000 0.000 0.130 201 K C -0.469 176.152 176.600 0.035 0.000 2.157 201 K CA 0.105 56.416 56.287 0.041 0.000 1.240 201 K CB -0.134 32.398 32.500 0.053 0.000 2.378 201 K HN 0.290 nan 8.250 nan 0.000 0.491 202 T N 2.663 117.235 114.554 0.031 0.000 2.897 202 T HA 0.225 4.575 4.350 -0.000 0.000 0.294 202 T C 1.138 175.851 174.700 0.022 0.000 1.004 202 T CA -0.387 61.729 62.100 0.026 0.000 1.106 202 T CB 1.718 70.600 68.868 0.024 0.000 0.949 202 T HN 0.288 nan 8.240 nan 0.000 0.520 203 L N 3.119 124.353 121.223 0.019 0.000 2.141 203 L HA 0.136 4.476 4.340 -0.000 0.000 0.209 203 L C 0.816 177.696 176.870 0.016 0.000 1.094 203 L CA 1.090 55.940 54.840 0.016 0.000 0.763 203 L CB 0.222 42.289 42.059 0.013 0.000 0.908 203 L HN 0.397 nan 8.230 nan 0.000 0.437 204 V N 0.757 120.681 119.914 0.017 0.000 2.304 204 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 204 V C -0.272 175.831 176.094 0.015 0.000 1.018 204 V CA -0.580 61.729 62.300 0.016 0.000 0.814 204 V CB 1.281 33.113 31.823 0.016 0.000 1.021 204 V HN 0.280 nan 8.190 nan 0.000 0.440 205 S N 3.354 119.062 115.700 0.013 0.000 2.485 205 S HA 0.107 4.577 4.470 -0.000 0.000 0.312 205 S C 1.018 175.621 174.600 0.004 0.000 1.102 205 S CA 0.052 58.257 58.200 0.008 0.000 1.066 205 S CB 0.958 64.163 63.200 0.008 0.000 1.102 205 S HN 0.804 nan 8.310 nan 0.000 0.519 206 T N 2.390 116.947 114.554 0.004 0.000 3.163 206 T HA 0.127 4.477 4.350 -0.000 0.000 0.260 206 T C 1.586 176.283 174.700 -0.004 0.000 1.156 206 T CA 0.891 62.996 62.100 0.008 0.000 1.072 206 T CB -0.366 68.516 68.868 0.024 0.000 0.937 206 T HN 0.740 nan 8.240 nan 0.000 0.528 207 A N 0.651 123.455 122.820 -0.027 0.000 1.838 207 A HA 0.622 4.942 4.320 -0.000 0.000 0.215 207 A C 1.267 178.828 177.584 -0.038 0.000 1.273 207 A CA 0.785 52.789 52.037 -0.055 0.000 0.602 207 A CB -0.499 18.449 19.000 -0.086 0.000 0.934 207 A HN 0.671 nan 8.150 nan 0.000 0.461 208 G N -2.385 106.396 108.800 -0.033 0.000 2.219 208 G HA2 0.420 4.380 3.960 -0.000 0.000 0.304 208 G HA3 0.420 4.380 3.960 -0.000 0.000 0.304 208 G C 0.123 175.010 174.900 -0.022 0.000 1.712 208 G CA -0.092 44.992 45.100 -0.027 0.000 0.905 208 G HN 0.615 nan 8.290 nan 0.000 0.706 209 V N 0.802 120.713 119.914 -0.005 0.000 2.255 209 V HA -0.054 4.066 4.120 -0.000 0.000 0.247 209 V C 1.371 177.457 176.094 -0.013 0.000 1.051 209 V CA 2.425 64.735 62.300 0.017 0.000 1.018 209 V CB -0.891 30.959 31.823 0.045 0.000 0.641 209 V HN 0.873 nan 8.190 nan 0.000 0.445 210 E N 0.256 120.413 120.200 -0.071 0.000 2.195 210 E HA 0.607 4.957 4.350 -0.000 0.000 0.271 210 E C -0.958 175.552 176.600 -0.151 0.000 0.923 210 E CA -0.994 55.285 56.400 -0.201 0.000 0.790 210 E CB 1.709 31.215 29.700 -0.324 0.000 1.155 210 E HN 0.134 nan 8.360 nan 0.000 0.402 211 K N 1.315 121.616 120.400 -0.165 0.000 2.397 211 K HA 0.613 4.933 4.320 -0.000 0.000 0.253 211 K C -1.156 175.378 176.600 -0.110 0.000 0.932 211 K CA -0.978 55.242 56.287 -0.113 0.000 0.795 211 K CB 2.266 34.712 32.500 -0.090 0.000 1.159 211 K HN 0.677 nan 8.250 nan 0.000 0.424 212 A N 4.011 126.781 122.820 -0.082 0.000 2.324 212 A HA 0.680 5.000 4.320 -0.000 0.000 0.330 212 A C -0.285 177.275 177.584 -0.039 0.000 1.165 212 A CA -0.767 51.235 52.037 -0.059 0.000 0.813 212 A CB 0.606 19.578 19.000 -0.047 0.000 1.197 212 A HN 0.637 nan 8.150 nan 0.000 0.484 213 L N 1.674 122.887 121.223 -0.018 0.000 2.375 213 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 213 L C 1.143 178.023 176.870 0.017 0.000 1.058 213 L CA -0.710 54.130 54.840 0.000 0.000 0.803 213 L CB 1.577 43.649 42.059 0.022 0.000 1.212 213 L HN 0.906 nan 8.230 nan 0.000 0.451 214 S N 0.615 116.336 115.700 0.035 0.000 2.617 214 S HA 0.266 4.736 4.470 -0.000 0.000 0.259 214 S C 1.071 175.705 174.600 0.057 0.000 1.301 214 S CA -0.644 57.586 58.200 0.049 0.000 0.984 214 S CB 0.670 63.917 63.200 0.077 0.000 0.954 214 S HN 0.565 nan 8.310 nan 0.000 0.572 215 L N 0.764 122.021 121.223 0.055 0.000 2.027 215 L HA 0.068 4.408 4.340 -0.000 0.000 0.206 215 L C 2.985 179.896 176.870 0.069 0.000 1.074 215 L CA 1.426 56.298 54.840 0.053 0.000 0.745 215 L CB -1.548 40.537 42.059 0.044 0.000 0.898 215 L HN 0.971 nan 8.230 nan 0.000 0.433 216 G N 0.074 108.923 108.800 0.083 0.000 2.491 216 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 216 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 216 G C 1.558 176.538 174.900 0.133 0.000 1.180 216 G CA 1.168 46.328 45.100 0.101 0.000 0.774 216 G HN 0.209 nan 8.290 nan 0.000 0.562 217 V N 0.886 120.896 119.914 0.159 0.000 2.626 217 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 217 V C 3.083 179.256 176.094 0.131 0.000 1.067 217 V CA 2.170 64.576 62.300 0.176 0.000 1.081 217 V CB -0.812 31.095 31.823 0.139 0.000 0.686 217 V HN 0.386 nan 8.190 nan 0.000 0.468 218 T N -0.462 114.152 114.554 0.099 0.000 2.746 218 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 218 T C 1.947 176.701 174.700 0.091 0.000 1.039 218 T CA 1.251 63.401 62.100 0.084 0.000 1.142 218 T CB -0.192 68.713 68.868 0.061 0.000 0.866 218 T HN 0.445 nan 8.240 nan 0.000 0.444 219 K N 0.656 121.109 120.400 0.087 0.000 2.147 219 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 219 K C 2.189 178.853 176.600 0.106 0.000 1.049 219 K CA 0.770 57.107 56.287 0.082 0.000 0.936 219 K CB -0.218 32.322 32.500 0.067 0.000 0.722 219 K HN 0.328 nan 8.250 nan 0.000 0.446 220 L N 0.399 121.700 121.223 0.130 0.000 2.044 220 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 220 L C 2.381 179.373 176.870 0.203 0.000 1.075 220 L CA 1.093 56.029 54.840 0.159 0.000 0.747 220 L CB -0.679 41.489 42.059 0.182 0.000 0.903 220 L HN -0.023 nan 8.230 nan 0.000 0.435 221 V N -0.051 119.982 119.914 0.198 0.000 2.343 221 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 221 V C 2.406 178.634 176.094 0.224 0.000 1.051 221 V CA 1.716 64.159 62.300 0.238 0.000 1.036 221 V CB -0.510 31.416 31.823 0.172 0.000 0.654 221 V HN 0.418 nan 8.190 nan 0.000 0.451 222 E N 0.261 120.547 120.200 0.144 0.000 2.058 222 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 222 E C 2.452 179.109 176.600 0.095 0.000 0.997 222 E CA 1.612 58.068 56.400 0.094 0.000 0.801 222 E CB -0.212 29.529 29.700 0.068 0.000 0.746 222 E HN 0.456 nan 8.360 nan 0.000 0.450 223 R N 0.067 120.643 120.500 0.128 0.000 2.193 223 R HA -0.164 4.176 4.340 -0.000 0.000 0.229 223 R C 2.186 178.595 176.300 0.182 0.000 1.110 223 R CA 1.470 57.646 56.100 0.125 0.000 0.988 223 R CB -0.410 29.967 30.300 0.129 0.000 0.871 223 R HN 0.503 nan 8.270 nan 0.000 0.458 224 W N 0.618 121.956 121.300 0.064 0.000 2.476 224 W HA -0.077 4.583 4.660 -0.000 0.000 0.281 224 W C 1.215 177.762 176.519 0.048 0.000 1.230 224 W CA 0.448 57.840 57.345 0.078 0.000 1.287 224 W CB -0.040 29.499 29.460 0.133 0.000 1.108 224 W HN 0.054 nan 8.180 nan 0.000 0.567 225 I N 1.080 121.526 120.570 -0.207 0.000 2.315 225 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 225 I C 2.810 178.754 176.117 -0.287 0.000 1.117 225 I CA 1.603 62.686 61.300 -0.361 0.000 1.404 225 I CB -0.666 37.249 38.000 -0.142 0.000 1.071 225 I HN -0.048 nan 8.210 nan 0.000 0.419 226 S N 0.482 116.092 115.700 -0.149 0.000 2.382 226 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 226 S C 1.891 176.412 174.600 -0.132 0.000 1.027 226 S CA 1.350 59.487 58.200 -0.105 0.000 0.991 226 S CB -0.071 63.107 63.200 -0.038 0.000 0.823 226 S HN 0.255 nan 8.310 nan 0.000 0.469 227 V N 1.767 121.588 119.914 -0.155 0.000 3.174 227 V HA 0.054 4.174 4.120 -0.000 0.000 0.254 227 V C 2.529 178.465 176.094 -0.262 0.000 1.120 227 V CA 1.333 63.553 62.300 -0.133 0.000 1.114 227 V CB -0.035 31.784 31.823 -0.006 0.000 0.756 227 V HN 0.724 nan 8.190 nan 0.000 0.467 228 S N 0.260 115.611 115.700 -0.582 0.000 2.458 228 S HA 0.204 4.674 4.470 -0.000 0.000 0.223 228 S C 1.667 176.029 174.600 -0.396 0.000 1.019 228 S CA 0.631 58.406 58.200 -0.708 0.000 0.937 228 S CB 0.174 62.367 63.200 -1.677 0.000 0.788 228 S HN 1.165 nan 8.310 nan 0.000 0.511 229 G N 1.343 109.940 108.800 -0.338 0.000 2.333 229 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.296 229 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.296 229 G C 0.540 175.328 174.900 -0.187 0.000 1.059 229 G CA 0.373 45.350 45.100 -0.205 0.000 1.050 229 G HN 1.363 nan 8.290 nan 0.000 0.508 230 V N -3.524 116.248 119.914 -0.236 0.000 3.354 230 V HA 0.497 4.617 4.120 -0.000 0.000 0.258 230 V C 2.572 178.601 176.094 -0.109 0.000 1.159 230 V CA 1.720 63.926 62.300 -0.155 0.000 1.125 230 V CB -0.083 31.644 31.823 -0.161 0.000 0.774 230 V HN 1.263 nan 8.190 nan 0.000 0.464 231 A N 0.593 123.343 122.820 -0.117 0.000 2.119 231 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 231 A C 1.641 179.184 177.584 -0.068 0.000 1.153 231 A CA 1.412 53.399 52.037 -0.083 0.000 0.692 231 A CB -0.782 18.171 19.000 -0.079 0.000 0.799 231 A HN 0.504 nan 8.150 nan 0.000 0.458 232 D N 0.162 120.520 120.400 -0.070 0.000 2.322 232 D HA -0.096 4.544 4.640 -0.000 0.000 0.210 232 D C 0.161 176.432 176.300 -0.049 0.000 0.983 232 D CA 1.677 55.644 54.000 -0.055 0.000 0.902 232 D CB 0.065 40.833 40.800 -0.053 0.000 0.905 232 D HN 0.480 nan 8.370 nan 0.000 0.483 233 D N -2.747 117.621 120.400 -0.054 0.000 2.891 233 D HA 0.133 4.773 4.640 -0.000 0.000 0.224 233 D C -2.369 173.893 176.300 -0.063 0.000 1.321 233 D CA -1.807 52.160 54.000 -0.055 0.000 0.929 233 D CB 1.799 42.566 40.800 -0.055 0.000 1.551 233 D HN -0.271 nan 8.370 nan 0.000 0.574 234 P HA 0.012 nan 4.420 nan 0.000 0.226 234 P C 0.751 178.003 177.300 -0.079 0.000 1.146 234 P CA 0.665 63.729 63.100 -0.060 0.000 0.773 234 P CB 0.288 31.958 31.700 -0.051 0.000 0.772 235 N N -1.442 117.198 118.700 -0.099 0.000 2.280 235 N HA 0.047 4.787 4.740 -0.000 0.000 0.192 235 N C 0.198 175.568 175.510 -0.233 0.000 1.109 235 N CA 0.100 53.060 53.050 -0.150 0.000 0.855 235 N CB -0.057 38.350 38.487 -0.134 0.000 0.974 235 N HN 0.139 nan 8.380 nan 0.000 0.482 236 N N 0.579 119.183 118.700 -0.160 0.000 2.453 236 N HA 0.030 4.770 4.740 -0.000 0.000 0.253 236 N C -0.389 175.047 175.510 -0.124 0.000 1.252 236 N CA 0.300 53.265 53.050 -0.141 0.000 0.917 236 N CB 0.382 38.838 38.487 -0.052 0.000 1.117 236 N HN 0.073 nan 8.380 nan 0.000 0.442 237 Y N 0.913 121.231 120.300 0.031 0.000 2.301 237 Y HA 0.078 4.628 4.550 -0.000 0.000 0.328 237 Y C 1.835 177.749 175.900 0.023 0.000 1.242 237 Y CA -0.582 57.542 58.100 0.039 0.000 1.323 237 Y CB 0.950 39.457 38.460 0.078 0.000 1.266 237 Y HN 0.387 nan 8.280 nan 0.000 0.527 238 L N 1.064 122.363 121.223 0.127 0.000 2.042 238 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 238 L C -0.146 176.683 176.870 -0.068 0.000 1.076 238 L CA 1.654 56.422 54.840 -0.120 0.000 0.749 238 L CB -0.075 41.712 42.059 -0.453 0.000 0.893 238 L HN 0.504 nan 8.230 nan 0.000 0.432 239 F N -1.556 118.591 119.950 0.329 0.000 2.492 239 F HA 0.388 4.915 4.527 -0.000 0.000 0.327 239 F C 0.519 176.453 175.800 0.224 0.000 1.079 239 F CA -1.062 57.089 58.000 0.252 0.000 0.967 239 F CB 1.301 40.313 39.000 0.021 0.000 1.169 239 F HN 0.088 nan 8.300 nan 0.000 0.472 240 C N 0.060 119.634 119.300 0.458 0.000 3.292 240 C HA 0.689 5.149 4.460 -0.000 0.000 0.369 240 C C -0.471 174.654 174.990 0.224 0.000 1.664 240 C CA -1.635 57.562 59.018 0.299 0.000 1.204 240 C CB 1.479 29.405 27.740 0.311 0.000 1.978 240 C HN 0.900 nan 8.230 nan 0.000 0.435 241 R N 0.051 120.650 120.500 0.165 0.000 2.726 241 R HA 0.684 5.024 4.340 -0.000 0.000 0.272 241 R C -1.175 175.223 176.300 0.163 0.000 1.097 241 R CA -0.319 55.850 56.100 0.116 0.000 1.198 241 R CB 0.371 30.720 30.300 0.082 0.000 1.114 241 R HN 0.581 nan 8.270 nan 0.000 0.550 242 V N 1.827 121.809 119.914 0.114 0.000 2.610 242 V HA 0.213 4.332 4.120 -0.000 0.000 0.288 242 V C -0.460 175.679 176.094 0.075 0.000 1.055 242 V CA -0.700 61.676 62.300 0.127 0.000 0.902 242 V CB 1.567 33.478 31.823 0.147 0.000 1.030 242 V HN 0.678 nan 8.190 nan 0.000 0.448 243 R N 2.044 122.583 120.500 0.066 0.000 2.649 243 R HA 0.332 4.672 4.340 -0.000 0.000 0.270 243 R C 1.537 177.861 176.300 0.040 0.000 1.105 243 R CA -0.456 55.671 56.100 0.046 0.000 1.193 243 R CB 0.572 30.897 30.300 0.041 0.000 1.120 243 R HN 0.616 nan 8.270 nan 0.000 0.561 244 K N 1.030 121.448 120.400 0.030 0.000 2.206 244 K HA -0.325 3.994 4.320 -0.000 0.000 0.211 244 K C 1.013 177.630 176.600 0.028 0.000 1.047 244 K CA 2.561 58.863 56.287 0.025 0.000 0.933 244 K CB -0.177 32.336 32.500 0.021 0.000 0.721 244 K HN 0.644 nan 8.250 nan 0.000 0.471 245 N N -1.617 117.102 118.700 0.031 0.000 2.336 245 N HA 0.067 4.807 4.740 -0.000 0.000 0.189 245 N C 0.728 176.261 175.510 0.039 0.000 1.113 245 N CA 0.714 53.783 53.050 0.031 0.000 0.858 245 N CB 0.840 39.344 38.487 0.028 0.000 0.970 245 N HN 0.274 nan 8.380 nan 0.000 0.471 246 G N -0.986 107.844 108.800 0.050 0.000 2.136 246 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.242 246 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.242 246 G C -0.473 174.474 174.900 0.077 0.000 0.989 246 G CA 0.254 45.393 45.100 0.066 0.000 0.682 246 G HN 0.285 nan 8.290 nan 0.000 0.522 247 V N 1.099 121.055 119.914 0.069 0.000 2.394 247 V HA 0.751 4.870 4.120 -0.000 0.000 0.282 247 V C 1.007 177.155 176.094 0.091 0.000 1.031 247 V CA -0.333 62.006 62.300 0.065 0.000 0.881 247 V CB 1.250 33.098 31.823 0.042 0.000 0.982 247 V HN 1.040 nan 8.190 nan 0.000 0.451 248 A N 4.105 126.984 122.820 0.099 0.000 2.406 248 A HA 0.691 5.011 4.320 -0.000 0.000 0.243 248 A C 0.535 178.174 177.584 0.091 0.000 1.082 248 A CA 0.342 52.465 52.037 0.143 0.000 0.786 248 A CB 0.413 19.441 19.000 0.047 0.000 1.029 248 A HN 1.593 nan 8.150 nan 0.000 0.495 249 A N 2.612 125.505 122.820 0.121 0.000 3.127 249 A HA 0.618 4.937 4.320 -0.000 0.000 0.319 249 A C -2.595 175.048 177.584 0.098 0.000 1.104 249 A CA -1.217 50.872 52.037 0.086 0.000 0.802 249 A CB -0.052 18.997 19.000 0.083 0.000 1.193 249 A HN 0.598 nan 8.150 nan 0.000 0.479 250 P HA 0.310 nan 4.420 nan 0.000 0.270 250 P C 0.208 177.555 177.300 0.079 0.000 1.221 250 P CA 0.415 63.559 63.100 0.074 0.000 0.788 250 P CB 0.679 32.387 31.700 0.014 0.000 0.904 251 S N -0.645 115.112 115.700 0.094 0.000 2.597 251 S HA 0.595 5.065 4.470 -0.000 0.000 0.274 251 S C -0.949 173.687 174.600 0.061 0.000 1.132 251 S CA -0.006 58.247 58.200 0.089 0.000 0.835 251 S CB 0.442 63.723 63.200 0.134 0.000 1.092 251 S HN 0.356 nan 8.310 nan 0.000 0.457 252 A N 1.333 124.145 122.820 -0.014 0.000 2.585 252 A HA 0.401 4.721 4.320 -0.000 0.000 0.266 252 A C 1.201 178.726 177.584 -0.098 0.000 1.178 252 A CA 0.911 52.825 52.037 -0.205 0.000 0.966 252 A CB -0.200 18.683 19.000 -0.196 0.000 1.170 252 A HN 1.323 nan 8.150 nan 0.000 0.558 253 T N -3.295 111.311 114.554 0.087 0.000 2.955 253 T HA 0.269 4.619 4.350 -0.000 0.000 0.251 253 T C 0.726 175.562 174.700 0.226 0.000 1.002 253 T CA 0.762 62.940 62.100 0.131 0.000 0.970 253 T CB -0.093 68.818 68.868 0.071 0.000 1.091 253 T HN 0.757 nan 8.240 nan 0.000 0.495 254 S N 2.072 117.932 115.700 0.266 0.000 2.659 254 S HA 0.527 4.997 4.470 -0.000 0.000 0.312 254 S C -0.518 174.184 174.600 0.171 0.000 1.114 254 S CA -0.857 57.455 58.200 0.187 0.000 1.063 254 S CB 1.577 64.841 63.200 0.107 0.000 0.996 254 S HN 0.586 nan 8.310 nan 0.000 0.478 255 Q N 3.385 123.140 119.800 -0.076 0.000 2.171 255 Q HA 0.610 4.950 4.340 -0.000 0.000 0.217 255 Q C -0.250 175.676 176.000 -0.123 0.000 0.995 255 Q CA -1.079 54.511 55.803 -0.354 0.000 0.979 255 Q CB 0.636 28.904 28.738 -0.783 0.000 1.152 255 Q HN 0.678 nan 8.270 nan 0.000 0.525 256 L N 1.486 122.648 121.223 -0.101 0.000 2.436 256 L HA 0.166 4.506 4.340 -0.000 0.000 0.265 256 L C 0.292 177.118 176.870 -0.072 0.000 1.168 256 L CA -0.400 54.405 54.840 -0.059 0.000 0.815 256 L CB 1.155 43.174 42.059 -0.066 0.000 1.109 256 L HN 0.848 nan 8.230 nan 0.000 0.462 257 S N -0.943 114.724 115.700 -0.056 0.000 2.592 257 S HA 0.083 4.553 4.470 -0.000 0.000 0.271 257 S C 1.040 175.611 174.600 -0.049 0.000 1.326 257 S CA -0.227 57.950 58.200 -0.038 0.000 1.024 257 S CB 1.295 64.482 63.200 -0.022 0.000 0.921 257 S HN 0.753 nan 8.310 nan 0.000 0.527 258 T N -0.604 113.941 114.554 -0.016 0.000 3.007 258 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 258 T C 1.640 176.332 174.700 -0.013 0.000 1.107 258 T CA 0.731 62.828 62.100 -0.005 0.000 1.118 258 T CB -0.321 68.570 68.868 0.038 0.000 0.889 258 T HN 0.590 nan 8.240 nan 0.000 0.506 259 R N 2.126 122.618 120.500 -0.013 0.000 2.115 259 R HA 0.224 4.563 4.340 -0.000 0.000 0.230 259 R C 2.387 178.665 176.300 -0.037 0.000 1.111 259 R CA 1.459 57.552 56.100 -0.011 0.000 0.976 259 R CB -1.049 29.249 30.300 -0.004 0.000 0.870 259 R HN 0.467 nan 8.270 nan 0.000 0.445 260 A N -0.040 122.733 122.820 -0.078 0.000 1.975 260 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 260 A C 2.105 179.550 177.584 -0.232 0.000 1.170 260 A CA 0.773 52.734 52.037 -0.127 0.000 0.656 260 A CB -0.328 18.592 19.000 -0.134 0.000 0.821 260 A HN 0.313 nan 8.150 nan 0.000 0.449 261 L N -0.663 120.387 121.223 -0.289 0.000 2.141 261 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 261 L C 2.343 179.091 176.870 -0.204 0.000 1.094 261 L CA 1.400 55.912 54.840 -0.546 0.000 0.763 261 L CB -0.556 41.221 42.059 -0.470 0.000 0.908 261 L HN 0.459 nan 8.230 nan 0.000 0.437 262 E N 0.026 120.229 120.200 0.004 0.000 2.274 262 E HA -0.103 4.246 4.350 -0.000 0.000 0.194 262 E C 2.131 178.803 176.600 0.120 0.000 0.996 262 E CA 0.707 57.202 56.400 0.159 0.000 0.840 262 E CB -0.066 29.696 29.700 0.104 0.000 0.772 262 E HN 0.510 nan 8.360 nan 0.000 0.491 263 G N 0.518 109.320 108.800 0.003 0.000 2.572 263 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 263 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 263 G C 1.464 176.355 174.900 -0.015 0.000 1.133 263 G CA 0.045 45.145 45.100 -0.001 0.000 0.791 263 G HN 0.119 nan 8.290 nan 0.000 0.538 264 I N -0.609 119.896 120.570 -0.109 0.000 2.400 264 I HA 0.036 4.206 4.170 -0.000 0.000 0.248 264 I C 2.208 178.340 176.117 0.025 0.000 1.109 264 I CA 0.482 61.689 61.300 -0.155 0.000 1.425 264 I CB -0.127 37.597 38.000 -0.460 0.000 1.094 264 I HN 0.041 nan 8.210 nan 0.000 0.425 265 F N 1.356 121.362 119.950 0.093 0.000 2.134 265 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 265 F C 2.595 178.570 175.800 0.292 0.000 1.097 265 F CA 1.633 59.757 58.000 0.207 0.000 1.264 265 F CB -0.461 38.648 39.000 0.181 0.000 1.001 265 F HN 0.091 nan 8.300 nan 0.000 0.479 266 E N -0.003 120.415 120.200 0.363 0.000 2.051 266 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 266 E C 2.348 179.085 176.600 0.228 0.000 0.991 266 E CA 1.078 57.622 56.400 0.240 0.000 0.799 266 E CB -0.177 29.603 29.700 0.134 0.000 0.748 266 E HN 0.307 nan 8.360 nan 0.000 0.449 267 A N 0.205 123.131 122.820 0.177 0.000 1.877 267 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 267 A C 2.407 180.102 177.584 0.185 0.000 1.186 267 A CA 1.973 54.093 52.037 0.137 0.000 0.620 267 A CB -1.028 18.016 19.000 0.073 0.000 0.822 267 A HN 0.318 nan 8.150 nan 0.000 0.443 268 T N -1.141 113.564 114.554 0.251 0.000 2.849 268 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 268 T C 1.803 176.767 174.700 0.440 0.000 1.066 268 T CA 1.563 63.862 62.100 0.331 0.000 1.130 268 T CB -0.406 68.690 68.868 0.380 0.000 0.864 268 T HN 0.668 nan 8.240 nan 0.000 0.481 269 H N 0.719 119.975 119.070 0.311 0.000 2.512 269 H HA 0.185 4.741 4.556 -0.000 0.000 0.279 269 H C 2.390 177.720 175.328 0.002 0.000 0.999 269 H CA 0.835 56.852 56.048 -0.052 0.000 1.283 269 H CB 0.064 29.619 29.762 -0.344 0.000 1.421 269 H HN 0.264 nan 8.280 nan 0.000 0.554 270 R N 0.216 120.819 120.500 0.172 0.000 2.200 270 R HA -0.032 4.308 4.340 -0.000 0.000 0.208 270 R C 2.306 178.613 176.300 0.011 0.000 1.033 270 R CA 0.541 56.704 56.100 0.105 0.000 1.000 270 R CB -0.002 30.365 30.300 0.111 0.000 0.906 270 R HN 0.280 nan 8.270 nan 0.000 0.462 271 L N 0.392 121.622 121.223 0.012 0.000 2.156 271 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 271 L C 1.710 178.513 176.870 -0.111 0.000 1.095 271 L CA 1.491 56.319 54.840 -0.021 0.000 0.770 271 L CB 0.064 42.136 42.059 0.021 0.000 0.914 271 L HN 0.184 nan 8.230 nan 0.000 0.439 272 I N -2.038 118.397 120.570 -0.225 0.000 2.628 272 I HA -0.132 4.038 4.170 -0.000 0.000 0.255 272 I C 1.175 176.863 176.117 -0.714 0.000 1.119 272 I CA 0.792 61.793 61.300 -0.500 0.000 1.448 272 I CB 0.026 37.613 38.000 -0.689 0.000 1.133 272 I HN 0.177 nan 8.210 nan 0.000 0.438 273 Y N 0.939 121.060 120.300 -0.299 0.000 2.467 273 Y HA 0.436 4.986 4.550 -0.000 0.000 0.250 273 Y C 1.250 177.071 175.900 -0.131 0.000 1.155 273 Y CA 0.198 58.142 58.100 -0.261 0.000 1.249 273 Y CB 0.296 38.483 38.460 -0.455 0.000 1.146 273 Y HN 0.198 nan 8.280 nan 0.000 0.524 274 G N 1.043 109.836 108.800 -0.012 0.000 2.760 274 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.246 274 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.246 274 G C 0.008 174.946 174.900 0.062 0.000 1.359 274 G CA -0.939 44.174 45.100 0.022 0.000 0.861 274 G HN 0.647 nan 8.290 nan 0.000 0.541 275 A N 0.185 123.033 122.820 0.046 0.000 2.632 275 A HA 0.371 4.691 4.320 -0.000 0.000 0.229 275 A C 1.247 178.867 177.584 0.060 0.000 1.047 275 A CA 2.049 54.114 52.037 0.047 0.000 0.754 275 A CB 0.014 19.032 19.000 0.030 0.000 0.969 275 A HN 1.314 nan 8.150 nan 0.000 0.509 276 K N 0.006 120.437 120.400 0.052 0.000 2.863 276 K HA 0.062 4.382 4.320 -0.000 0.000 0.315 276 K C 0.245 176.860 176.600 0.025 0.000 1.051 276 K CA 0.388 56.699 56.287 0.040 0.000 1.028 276 K CB 0.034 32.544 32.500 0.017 0.000 1.129 276 K HN 0.872 nan 8.250 nan 0.000 0.459 277 D N -1.653 118.752 120.400 0.008 0.000 2.589 277 D HA 0.177 4.816 4.640 -0.000 0.000 0.268 277 D C 0.059 176.359 176.300 -0.001 0.000 1.182 277 D CA -0.188 53.814 54.000 0.003 0.000 1.087 277 D CB 0.974 41.771 40.800 -0.006 0.000 1.186 277 D HN 0.400 nan 8.370 nan 0.000 0.620 278 D N -1.305 119.093 120.400 -0.004 0.000 2.482 278 D HA 0.045 4.685 4.640 -0.000 0.000 0.251 278 D C 0.300 176.594 176.300 -0.010 0.000 1.073 278 D CA 0.238 54.235 54.000 -0.005 0.000 0.892 278 D CB 0.266 41.064 40.800 -0.003 0.000 1.202 278 D HN 0.382 nan 8.370 nan 0.000 0.496 279 S N -0.122 115.570 115.700 -0.012 0.000 2.580 279 S HA 0.188 4.657 4.470 -0.000 0.000 0.261 279 S C 1.374 175.961 174.600 -0.022 0.000 1.366 279 S CA 0.088 58.279 58.200 -0.016 0.000 0.996 279 S CB 0.979 64.168 63.200 -0.017 0.000 0.902 279 S HN 0.139 nan 8.310 nan 0.000 0.566 280 G N -0.584 108.200 108.800 -0.027 0.000 3.026 280 G HA2 0.084 4.044 3.960 -0.000 0.000 0.208 280 G HA3 0.084 4.044 3.960 -0.000 0.000 0.208 280 G C 0.314 175.186 174.900 -0.048 0.000 1.169 280 G CA -0.463 44.615 45.100 -0.036 0.000 0.788 280 G HN 0.735 nan 8.290 nan 0.000 0.533 281 Q N 0.335 120.111 119.800 -0.041 0.000 2.398 281 Q HA 0.010 4.350 4.340 -0.000 0.000 0.329 281 Q C 0.420 176.380 176.000 -0.067 0.000 1.079 281 Q CA 0.403 56.179 55.803 -0.045 0.000 1.041 281 Q CB 0.716 29.440 28.738 -0.025 0.000 1.084 281 Q HN 0.287 nan 8.270 nan 0.000 0.386 282 R N 1.648 122.082 120.500 -0.110 0.000 2.459 282 R HA 0.092 4.432 4.340 -0.000 0.000 0.281 282 R C -0.701 175.537 176.300 -0.104 0.000 1.050 282 R CA 0.030 55.996 56.100 -0.223 0.000 1.055 282 R CB 0.491 30.548 30.300 -0.405 0.000 1.045 282 R HN 0.722 nan 8.270 nan 0.000 0.495 283 Y N 2.426 122.696 120.300 -0.050 0.000 3.661 283 Y HA -0.229 4.321 4.550 -0.000 0.000 0.224 283 Y C 0.205 176.045 175.900 -0.100 0.000 1.342 283 Y CA -0.284 57.779 58.100 -0.061 0.000 1.723 283 Y CB -1.319 37.122 38.460 -0.032 0.000 1.546 283 Y HN 0.582 nan 8.280 nan 0.000 0.631 284 L N -0.497 120.727 121.223 0.002 0.000 2.628 284 L HA 0.521 4.861 4.340 -0.000 0.000 0.229 284 L C 1.054 177.733 176.870 -0.317 0.000 1.137 284 L CA 0.666 55.447 54.840 -0.099 0.000 0.909 284 L CB 0.322 42.338 42.059 -0.072 0.000 1.137 284 L HN 0.391 nan 8.230 nan 0.000 0.470 285 A N -1.839 120.753 122.820 -0.380 0.000 2.610 285 A HA 0.499 4.819 4.320 -0.000 0.000 0.291 285 A C -1.576 175.804 177.584 -0.340 0.000 1.086 285 A CA -0.655 50.860 52.037 -0.870 0.000 0.677 285 A CB 0.655 19.251 19.000 -0.674 0.000 1.278 285 A HN 0.021 nan 8.150 nan 0.000 0.414 286 W N 1.513 122.703 121.300 -0.184 0.000 2.274 286 W HA 0.404 5.064 4.660 -0.000 0.000 0.345 286 W C 0.855 177.308 176.519 -0.110 0.000 1.265 286 W CA 0.718 58.025 57.345 -0.065 0.000 1.293 286 W CB 0.212 29.761 29.460 0.147 0.000 1.175 286 W HN 0.979 nan 8.180 nan 0.000 0.577 287 S N -0.153 115.504 115.700 -0.071 0.000 2.732 287 S HA 0.623 5.093 4.470 -0.000 0.000 0.293 287 S C 0.604 174.932 174.600 -0.455 0.000 1.159 287 S CA -0.383 57.771 58.200 -0.077 0.000 0.847 287 S CB 1.419 64.669 63.200 0.085 0.000 1.169 287 S HN 0.582 nan 8.310 nan 0.000 0.501 288 G N -0.989 107.760 108.800 -0.085 0.000 2.843 288 G HA2 0.014 3.974 3.960 -0.000 0.000 0.205 288 G HA3 0.014 3.974 3.960 -0.000 0.000 0.205 288 G C 0.629 175.540 174.900 0.019 0.000 1.160 288 G CA 0.329 45.448 45.100 0.032 0.000 0.819 288 G HN 0.870 nan 8.290 nan 0.000 0.516 289 H N -1.152 117.746 119.070 -0.286 0.000 3.233 289 H HA 0.147 4.703 4.556 -0.000 0.000 0.263 289 H C 1.669 176.831 175.328 -0.276 0.000 1.168 289 H CA 0.143 56.076 56.048 -0.192 0.000 1.159 289 H CB 0.974 30.685 29.762 -0.085 0.000 1.593 289 H HN 0.361 nan 8.280 nan 0.000 0.580 290 S N 0.521 115.996 115.700 -0.374 0.000 2.371 290 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 290 S C 2.341 176.839 174.600 -0.171 0.000 1.029 290 S CA 0.806 58.828 58.200 -0.296 0.000 0.978 290 S CB 0.010 63.017 63.200 -0.321 0.000 0.833 290 S HN 0.465 nan 8.310 nan 0.000 0.466 291 A N 2.004 124.724 122.820 -0.167 0.000 1.972 291 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 291 A C 2.173 179.748 177.584 -0.016 0.000 1.169 291 A CA 1.250 53.348 52.037 0.102 0.000 0.635 291 A CB -0.385 18.693 19.000 0.130 0.000 0.810 291 A HN 0.411 nan 8.150 nan 0.000 0.446 292 R N -0.914 119.496 120.500 -0.151 0.000 2.057 292 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 292 R C 2.074 178.315 176.300 -0.097 0.000 1.136 292 R CA 1.352 57.371 56.100 -0.135 0.000 0.952 292 R CB -0.611 29.521 30.300 -0.280 0.000 0.848 292 R HN 0.343 nan 8.270 nan 0.000 0.430 293 V N 0.609 120.314 119.914 -0.349 0.000 2.287 293 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 293 V C 2.344 178.302 176.094 -0.226 0.000 1.053 293 V CA 2.214 64.162 62.300 -0.586 0.000 1.027 293 V CB -1.053 30.381 31.823 -0.649 0.000 0.646 293 V HN 0.596 nan 8.190 nan 0.000 0.447 294 G N -0.444 108.303 108.800 -0.088 0.000 2.484 294 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 294 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 294 G C 1.798 176.752 174.900 0.090 0.000 1.219 294 G CA 1.039 46.159 45.100 0.033 0.000 0.791 294 G HN 0.620 nan 8.290 nan 0.000 0.550 295 A N 1.057 123.933 122.820 0.094 0.000 1.986 295 A HA 0.148 4.468 4.320 -0.000 0.000 0.220 295 A C 2.770 180.349 177.584 -0.007 0.000 1.171 295 A CA 2.454 54.457 52.037 -0.056 0.000 0.640 295 A CB -0.721 18.050 19.000 -0.382 0.000 0.811 295 A HN 0.863 nan 8.150 nan 0.000 0.451 296 A N -0.125 122.715 122.820 0.032 0.000 1.898 296 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 296 A C 2.238 179.818 177.584 -0.008 0.000 1.181 296 A CA 1.488 53.539 52.037 0.024 0.000 0.620 296 A CB -0.423 18.569 19.000 -0.014 0.000 0.819 296 A HN 0.583 nan 8.150 nan 0.000 0.442 297 R N -0.097 120.400 120.500 -0.004 0.000 2.075 297 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 297 R C 1.663 177.972 176.300 0.015 0.000 1.126 297 R CA 1.376 57.477 56.100 0.001 0.000 0.963 297 R CB -0.473 29.828 30.300 0.001 0.000 0.858 297 R HN 0.480 nan 8.270 nan 0.000 0.435 298 D N 0.756 121.180 120.400 0.040 0.000 2.104 298 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 298 D C 1.861 178.181 176.300 0.032 0.000 0.994 298 D CA 1.412 55.445 54.000 0.054 0.000 0.830 298 D CB -0.134 40.738 40.800 0.120 0.000 0.959 298 D HN 0.152 nan 8.370 nan 0.000 0.452 299 M N 0.734 120.345 119.600 0.019 0.000 2.080 299 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 299 M C 2.160 178.461 176.300 0.001 0.000 1.068 299 M CA 1.713 57.017 55.300 0.007 0.000 1.109 299 M CB -0.050 32.550 32.600 0.001 0.000 1.342 299 M HN 0.018 nan 8.290 nan 0.000 0.405 300 A N 0.254 123.070 122.820 -0.007 0.000 1.851 300 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 300 A C 2.071 179.652 177.584 -0.005 0.000 1.195 300 A CA 1.840 53.869 52.037 -0.014 0.000 0.622 300 A CB -0.790 18.197 19.000 -0.022 0.000 0.831 300 A HN 0.495 nan 8.150 nan 0.000 0.444 301 R N -0.435 120.065 120.500 0.001 0.000 2.170 301 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 301 R C 1.862 178.165 176.300 0.006 0.000 1.145 301 R CA 1.142 57.245 56.100 0.004 0.000 0.984 301 R CB -0.519 29.787 30.300 0.009 0.000 0.869 301 R HN 0.506 nan 8.270 nan 0.000 0.455 302 A N 0.383 123.208 122.820 0.009 0.000 2.302 302 A HA 0.266 4.586 4.320 -0.000 0.000 0.219 302 A C 1.155 178.743 177.584 0.005 0.000 1.243 302 A CA 0.542 52.585 52.037 0.010 0.000 0.856 302 A CB -0.056 18.954 19.000 0.016 0.000 0.893 302 A HN 0.410 nan 8.150 nan 0.000 0.491 303 G N -0.694 108.106 108.800 0.001 0.000 2.246 303 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.273 303 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.273 303 G C 0.033 174.931 174.900 -0.002 0.000 1.055 303 G CA 0.239 45.337 45.100 -0.002 0.000 0.851 303 G HN 0.771 nan 8.290 nan 0.000 0.500 304 V N 0.812 120.724 119.914 -0.004 0.000 2.644 304 V HA 0.662 4.781 4.120 -0.000 0.000 0.295 304 V C 1.205 177.295 176.094 -0.008 0.000 1.053 304 V CA -0.043 62.255 62.300 -0.003 0.000 0.987 304 V CB 1.717 33.540 31.823 -0.001 0.000 1.006 304 V HN 0.976 nan 8.190 nan 0.000 0.472 305 S N 4.246 119.942 115.700 -0.006 0.000 2.580 305 S HA 0.283 4.753 4.470 -0.000 0.000 0.274 305 S C 1.169 175.762 174.600 -0.012 0.000 1.329 305 S CA -0.661 57.534 58.200 -0.009 0.000 1.036 305 S CB 0.709 63.906 63.200 -0.005 0.000 0.919 305 S HN 0.449 nan 8.310 nan 0.000 0.515 306 I N 1.985 122.542 120.570 -0.023 0.000 2.194 306 I HA -0.080 4.090 4.170 -0.000 0.000 0.246 306 I C -0.651 175.459 176.117 -0.012 0.000 1.093 306 I CA 0.968 62.247 61.300 -0.034 0.000 1.355 306 I CB -2.938 35.033 38.000 -0.048 0.000 1.046 306 I HN 0.516 nan 8.210 nan 0.000 0.413 307 P HA -0.163 nan 4.420 nan 0.000 0.216 307 P C 1.722 179.040 177.300 0.030 0.000 1.153 307 P CA 1.350 64.460 63.100 0.017 0.000 0.848 307 P CB 0.018 31.725 31.700 0.011 0.000 0.787 308 E N -0.890 119.323 120.200 0.021 0.000 2.153 308 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 308 E C 1.883 178.509 176.600 0.044 0.000 0.988 308 E CA 0.688 57.103 56.400 0.025 0.000 0.811 308 E CB -0.396 29.312 29.700 0.013 0.000 0.746 308 E HN 0.158 nan 8.360 nan 0.000 0.466 309 I N 0.142 120.737 120.570 0.042 0.000 2.162 309 I HA -0.290 3.880 4.170 -0.000 0.000 0.238 309 I C 2.424 178.649 176.117 0.179 0.000 1.076 309 I CA 0.963 62.305 61.300 0.070 0.000 1.353 309 I CB -0.172 37.827 38.000 -0.002 0.000 1.063 309 I HN 0.221 nan 8.210 nan 0.000 0.408 310 M N -0.120 119.568 119.600 0.146 0.000 2.143 310 M HA -0.303 4.177 4.480 -0.000 0.000 0.258 310 M C 2.355 178.826 176.300 0.285 0.000 1.071 310 M CA 1.812 57.284 55.300 0.287 0.000 1.088 310 M CB -0.554 32.136 32.600 0.149 0.000 1.360 310 M HN 0.349 nan 8.290 nan 0.000 0.404 311 Q N 0.468 120.356 119.800 0.147 0.000 2.123 311 Q HA -0.120 4.220 4.340 -0.000 0.000 0.199 311 Q C 2.000 178.037 176.000 0.061 0.000 0.966 311 Q CA 1.638 57.493 55.803 0.086 0.000 0.845 311 Q CB -0.089 28.677 28.738 0.047 0.000 0.907 311 Q HN 0.530 nan 8.270 nan 0.000 0.439 312 A N 0.268 123.138 122.820 0.082 0.000 1.940 312 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 312 A C 2.081 179.653 177.584 -0.020 0.000 1.176 312 A CA 1.850 53.907 52.037 0.034 0.000 0.631 312 A CB -0.842 18.189 19.000 0.052 0.000 0.814 312 A HN 0.538 nan 8.150 nan 0.000 0.446 313 G N -2.503 106.313 108.800 0.027 0.000 3.126 313 G HA2 0.404 4.364 3.960 -0.000 0.000 0.224 313 G HA3 0.404 4.364 3.960 -0.000 0.000 0.224 313 G C 0.988 175.555 174.900 -0.554 0.000 1.142 313 G CA 0.491 45.331 45.100 -0.434 0.000 0.759 313 G HN 1.634 nan 8.290 nan 0.000 0.550 314 G N -0.456 108.230 108.800 -0.189 0.000 2.289 314 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.280 314 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.280 314 G C 0.184 175.009 174.900 -0.124 0.000 1.089 314 G CA -0.165 44.849 45.100 -0.145 0.000 0.939 314 G HN 0.236 nan 8.290 nan 0.000 0.499 315 W N -0.987 120.312 121.300 -0.002 0.000 2.415 315 W HA 0.609 5.269 4.660 -0.000 0.000 0.355 315 W C 1.288 177.805 176.519 -0.004 0.000 1.161 315 W CA 0.261 57.606 57.345 0.001 0.000 1.315 315 W CB 1.629 31.087 29.460 -0.003 0.000 1.261 315 W HN 0.427 nan 8.180 nan 0.000 0.636 316 T N -2.937 111.765 114.554 0.246 0.000 3.046 316 T HA 0.067 4.416 4.350 -0.000 0.000 0.270 316 T C -0.125 174.627 174.700 0.087 0.000 0.920 316 T CA -0.287 61.890 62.100 0.128 0.000 0.874 316 T CB -0.035 68.885 68.868 0.085 0.000 1.214 316 T HN 0.413 nan 8.240 nan 0.000 0.536 317 N N 2.729 121.485 118.700 0.092 0.000 2.626 317 N HA 0.365 5.105 4.740 -0.000 0.000 0.249 317 N C 1.339 176.830 175.510 -0.033 0.000 1.021 317 N CA -0.256 52.810 53.050 0.026 0.000 0.886 317 N CB 2.713 41.214 38.487 0.023 0.000 1.149 317 N HN 0.087 nan 8.380 nan 0.000 0.517 318 V N 0.940 120.820 119.914 -0.056 0.000 2.428 318 V HA -0.408 3.712 4.120 -0.000 0.000 0.255 318 V C 2.255 178.246 176.094 -0.171 0.000 1.080 318 V CA 2.229 64.454 62.300 -0.124 0.000 1.083 318 V CB -0.735 31.034 31.823 -0.090 0.000 0.665 318 V HN 0.792 nan 8.190 nan 0.000 0.461 319 N N 1.444 120.069 118.700 -0.125 0.000 2.182 319 N HA -0.262 4.478 4.740 -0.000 0.000 0.192 319 N C 1.763 177.143 175.510 -0.218 0.000 1.007 319 N CA 2.699 55.667 53.050 -0.136 0.000 0.873 319 N CB -0.501 37.931 38.487 -0.092 0.000 0.998 319 N HN 0.556 nan 8.380 nan 0.000 0.436 320 I N 1.597 122.000 120.570 -0.277 0.000 2.206 320 I HA -0.145 4.025 4.170 -0.000 0.000 0.239 320 I C 2.759 178.436 176.117 -0.732 0.000 1.078 320 I CA 1.044 62.060 61.300 -0.473 0.000 1.367 320 I CB -1.611 36.169 38.000 -0.367 0.000 1.078 320 I HN 0.164 nan 8.210 nan 0.000 0.413 321 V N -0.712 118.737 119.914 -0.774 0.000 2.688 321 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 321 V C 2.403 178.265 176.094 -0.388 0.000 1.084 321 V CA 1.342 63.204 62.300 -0.730 0.000 1.103 321 V CB -0.678 30.648 31.823 -0.828 0.000 0.688 321 V HN 0.222 nan 8.190 nan 0.000 0.480 322 M N 1.061 120.469 119.600 -0.318 0.000 2.200 322 M HA 0.003 4.483 4.480 -0.000 0.000 0.265 322 M C 1.969 178.167 176.300 -0.169 0.000 1.066 322 M CA 1.618 56.802 55.300 -0.194 0.000 1.127 322 M CB -1.833 30.676 32.600 -0.152 0.000 1.379 322 M HN 0.486 nan 8.290 nan 0.000 0.420 323 N N -0.657 117.896 118.700 -0.244 0.000 2.381 323 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 323 N C 1.217 176.686 175.510 -0.069 0.000 1.025 323 N CA 0.965 53.905 53.050 -0.184 0.000 0.888 323 N CB -0.086 38.249 38.487 -0.253 0.000 0.965 323 N HN 0.250 nan 8.380 nan 0.000 0.438 324 Y N 0.087 120.307 120.300 -0.132 0.000 2.420 324 Y HA 0.180 4.730 4.550 -0.000 0.000 0.292 324 Y C 1.395 177.235 175.900 -0.099 0.000 1.119 324 Y CA 0.088 58.119 58.100 -0.116 0.000 1.229 324 Y CB -0.268 38.096 38.460 -0.161 0.000 1.026 324 Y HN 0.115 nan 8.280 nan 0.000 0.554 325 I N -1.062 119.530 120.570 0.036 0.000 3.816 325 I HA 0.289 4.459 4.170 -0.000 0.000 0.334 325 I C 1.440 177.549 176.117 -0.014 0.000 1.551 325 I CA -0.231 61.069 61.300 -0.001 0.000 1.153 325 I CB 0.030 38.011 38.000 -0.032 0.000 1.197 325 I HN -0.056 nan 8.210 nan 0.000 0.439 326 R N 1.435 121.930 120.500 -0.009 0.000 2.153 326 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 326 R C 0.991 177.285 176.300 -0.009 0.000 1.072 326 R CA 1.634 57.723 56.100 -0.017 0.000 0.990 326 R CB -0.852 29.436 30.300 -0.020 0.000 0.889 326 R HN 0.593 nan 8.270 nan 0.000 0.452 327 N N 0.617 119.316 118.700 -0.001 0.000 2.268 327 N HA 0.115 4.855 4.740 -0.000 0.000 0.204 327 N C -0.047 175.462 175.510 -0.002 0.000 1.124 327 N CA -0.191 52.858 53.050 -0.001 0.000 0.838 327 N CB 0.281 38.770 38.487 0.004 0.000 0.994 327 N HN 0.089 nan 8.380 nan 0.000 0.489 328 L N 0.058 121.279 121.223 -0.004 0.000 2.466 328 L HA 0.192 4.532 4.340 -0.000 0.000 0.257 328 L C 0.396 177.262 176.870 -0.006 0.000 1.189 328 L CA -0.206 54.631 54.840 -0.005 0.000 0.813 328 L CB 0.624 42.679 42.059 -0.007 0.000 1.118 328 L HN 0.105 nan 8.230 nan 0.000 0.471 329 D N -0.896 119.500 120.400 -0.005 0.000 2.317 329 D HA -0.128 4.512 4.640 -0.000 0.000 0.211 329 D C 2.001 178.296 176.300 -0.008 0.000 0.966 329 D CA 0.661 54.658 54.000 -0.006 0.000 0.876 329 D CB 0.318 41.116 40.800 -0.004 0.000 0.927 329 D HN 0.566 nan 8.370 nan 0.000 0.519 330 S N 0.301 115.996 115.700 -0.009 0.000 2.399 330 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 330 S C 1.207 175.798 174.600 -0.014 0.000 1.022 330 S CA 0.905 59.099 58.200 -0.011 0.000 0.983 330 S CB 0.027 63.220 63.200 -0.012 0.000 0.803 330 S HN 0.088 nan 8.310 nan 0.000 0.480 331 E N 1.133 121.324 120.200 -0.016 0.000 2.815 331 E HA 0.150 4.500 4.350 -0.000 0.000 0.211 331 E C 0.950 177.540 176.600 -0.017 0.000 1.004 331 E CA 0.291 56.679 56.400 -0.019 0.000 1.173 331 E CB 0.430 30.115 29.700 -0.025 0.000 1.163 331 E HN 0.743 nan 8.360 nan 0.000 0.449 332 T N -1.866 112.680 114.554 -0.013 0.000 2.985 332 T HA 0.242 4.592 4.350 -0.000 0.000 0.266 332 T C 1.156 175.849 174.700 -0.012 0.000 1.076 332 T CA 0.484 62.578 62.100 -0.012 0.000 1.135 332 T CB 0.304 69.167 68.868 -0.009 0.000 0.890 332 T HN 0.320 nan 8.240 nan 0.000 0.480 333 G N 0.052 108.844 108.800 -0.013 0.000 2.497 333 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 333 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 333 G C 0.546 175.439 174.900 -0.011 0.000 1.288 333 G CA -0.361 44.732 45.100 -0.012 0.000 0.899 333 G HN 0.606 nan 8.290 nan 0.000 0.608 334 A N -0.010 122.804 122.820 -0.011 0.000 1.898 334 A HA 0.136 4.455 4.320 -0.000 0.000 0.216 334 A C 2.539 180.118 177.584 -0.008 0.000 1.181 334 A CA 2.614 54.646 52.037 -0.009 0.000 0.620 334 A CB -0.353 18.641 19.000 -0.009 0.000 0.819 334 A HN 0.829 nan 8.150 nan 0.000 0.442 335 M N -0.231 119.364 119.600 -0.008 0.000 2.279 335 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 335 M C 2.027 178.323 176.300 -0.007 0.000 1.062 335 M CA 1.063 56.358 55.300 -0.007 0.000 1.099 335 M CB -1.052 31.543 32.600 -0.008 0.000 1.394 335 M HN 0.262 nan 8.290 nan 0.000 0.426 336 V N -0.782 119.128 119.914 -0.007 0.000 2.379 336 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 336 V C 2.470 178.561 176.094 -0.006 0.000 1.035 336 V CA 1.303 63.599 62.300 -0.006 0.000 1.035 336 V CB -0.671 31.148 31.823 -0.007 0.000 0.673 336 V HN 0.414 nan 8.190 nan 0.000 0.457 337 R N -0.258 120.238 120.500 -0.006 0.000 2.103 337 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 337 R C 2.191 178.488 176.300 -0.005 0.000 1.142 337 R CA 1.777 57.874 56.100 -0.006 0.000 0.960 337 R CB -0.272 30.024 30.300 -0.006 0.000 0.858 337 R HN 0.336 nan 8.270 nan 0.000 0.439 338 L N 0.793 122.013 121.223 -0.005 0.000 1.973 338 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 338 L C 2.367 179.235 176.870 -0.004 0.000 1.073 338 L CA 1.543 56.380 54.840 -0.005 0.000 0.746 338 L CB -0.839 41.217 42.059 -0.005 0.000 0.891 338 L HN 0.211 nan 8.230 nan 0.000 0.433 339 L N -0.819 120.401 121.223 -0.005 0.000 2.270 339 L HA -0.261 4.078 4.340 -0.000 0.000 0.217 339 L C 1.935 178.803 176.870 -0.004 0.000 1.107 339 L CA 1.300 56.138 54.840 -0.004 0.000 0.772 339 L CB -0.376 41.681 42.059 -0.004 0.000 0.902 339 L HN 0.445 nan 8.230 nan 0.000 0.439 340 E N -1.542 118.656 120.200 -0.004 0.000 2.511 340 E HA 0.042 4.392 4.350 -0.000 0.000 0.209 340 E C -0.458 176.140 176.600 -0.003 0.000 0.986 340 E CA -0.254 56.144 56.400 -0.003 0.000 0.974 340 E CB 0.579 30.277 29.700 -0.004 0.000 1.030 340 E HN 0.337 nan 8.360 nan 0.000 0.490 341 D N 0.000 120.398 120.400 -0.004 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 40.798 40.800 -0.003 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683