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 1ouq_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 0.000 175.562 175.510 0.086 0.000 1.280 10 N CA 0.000 53.082 53.050 0.053 0.000 0.885 10 N CB 0.000 38.546 38.487 0.099 0.000 1.341 11 L N 2.082 123.379 121.223 0.124 0.000 2.444 11 L HA 0.174 4.514 4.340 -0.000 0.000 0.251 11 L C -1.026 175.831 176.870 -0.020 0.000 1.247 11 L CA -0.836 54.084 54.840 0.133 0.000 0.825 11 L CB 0.038 42.235 42.059 0.230 0.000 1.129 11 L HN 0.344 nan 8.230 nan 0.000 0.527 12 P HA -0.003 nan 4.420 nan 0.000 0.203 12 P C -0.993 176.156 177.300 -0.250 0.000 1.202 12 P CA 0.689 63.552 63.100 -0.395 0.000 0.917 12 P CB 0.208 31.224 31.700 -1.140 0.000 0.750 13 A N -1.473 121.236 122.820 -0.186 0.000 3.330 13 A HA 0.252 4.572 4.320 -0.000 0.000 0.256 13 A C -0.834 176.902 177.584 0.253 0.000 1.185 13 A CA -0.442 51.599 52.037 0.008 0.000 0.940 13 A CB -0.439 18.526 19.000 -0.058 0.000 1.397 13 A HN 0.030 nan 8.150 nan 0.000 0.678 14 L N 1.957 123.333 121.223 0.255 0.000 2.791 14 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 14 L C -2.039 174.923 176.870 0.153 0.000 1.136 14 L CA -0.217 54.742 54.840 0.199 0.000 1.008 14 L CB -0.860 41.206 42.059 0.012 0.000 1.348 14 L HN 0.330 nan 8.230 nan 0.000 0.476 15 P HA -0.068 nan 4.420 nan 0.000 0.266 15 P C 1.379 178.732 177.300 0.089 0.000 1.180 15 P CA -0.146 63.044 63.100 0.150 0.000 0.765 15 P CB 0.761 32.571 31.700 0.183 0.000 0.806 16 V N 2.252 122.204 119.914 0.064 0.000 2.252 16 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 16 V C 1.729 177.849 176.094 0.043 0.000 1.056 16 V CA 2.588 64.913 62.300 0.041 0.000 1.022 16 V CB -1.010 30.831 31.823 0.030 0.000 0.641 16 V HN 0.736 nan 8.190 nan 0.000 0.445 17 D N -0.758 119.671 120.400 0.049 0.000 2.389 17 D HA 0.128 4.767 4.640 -0.000 0.000 0.206 17 D C 1.854 178.186 176.300 0.054 0.000 1.055 17 D CA 0.935 54.961 54.000 0.044 0.000 0.856 17 D CB 0.575 41.396 40.800 0.035 0.000 0.957 17 D HN 0.403 nan 8.370 nan 0.000 0.509 18 A N 1.526 124.393 122.820 0.078 0.000 1.855 18 A HA 0.014 4.333 4.320 -0.000 0.000 0.213 18 A C 1.534 179.183 177.584 0.108 0.000 1.195 18 A CA 0.951 53.044 52.037 0.092 0.000 0.610 18 A CB -1.005 18.076 19.000 0.137 0.000 0.837 18 A HN 0.238 nan 8.150 nan 0.000 0.444 19 T N 2.091 116.726 114.554 0.135 0.000 2.961 19 T HA 0.337 4.687 4.350 -0.000 0.000 0.270 19 T C -0.126 174.628 174.700 0.089 0.000 0.926 19 T CA 0.102 62.290 62.100 0.147 0.000 1.112 19 T CB -0.050 68.879 68.868 0.102 0.000 0.926 19 T HN 0.129 nan 8.240 nan 0.000 0.612 20 S N 4.675 120.419 115.700 0.074 0.000 2.420 20 S HA 0.407 4.877 4.470 -0.000 0.000 0.313 20 S C 0.396 175.019 174.600 0.039 0.000 1.079 20 S CA -0.739 57.488 58.200 0.045 0.000 1.104 20 S CB 0.559 63.775 63.200 0.027 0.000 0.969 20 S HN 0.845 nan 8.310 nan 0.000 0.471 21 D N 2.250 122.672 120.400 0.036 0.000 5.076 21 D HA -0.187 4.453 4.640 -0.000 0.000 0.133 21 D C 0.865 177.187 176.300 0.037 0.000 0.623 21 D CA 1.179 55.198 54.000 0.032 0.000 1.046 21 D CB -1.016 39.800 40.800 0.026 0.000 0.720 21 D HN 0.667 nan 8.370 nan 0.000 0.586 22 E N 1.371 121.594 120.200 0.040 0.000 2.460 22 E HA 0.217 4.567 4.350 -0.000 0.000 0.200 22 E C 2.049 178.685 176.600 0.060 0.000 1.011 22 E CA 0.829 57.256 56.400 0.045 0.000 0.912 22 E CB 0.310 30.033 29.700 0.039 0.000 0.953 22 E HN 0.344 nan 8.360 nan 0.000 0.494 23 V N -0.079 119.876 119.914 0.069 0.000 3.186 23 V HA -0.092 4.028 4.120 -0.000 0.000 0.270 23 V C 1.778 177.928 176.094 0.093 0.000 1.149 23 V CA 1.127 63.485 62.300 0.096 0.000 1.160 23 V CB -0.722 31.182 31.823 0.136 0.000 0.758 23 V HN 0.099 nan 8.190 nan 0.000 0.516 24 R N 0.470 121.012 120.500 0.071 0.000 2.090 24 R HA 0.115 4.455 4.340 -0.000 0.000 0.219 24 R C 2.242 178.581 176.300 0.065 0.000 1.100 24 R CA 1.015 57.149 56.100 0.057 0.000 0.991 24 R CB -0.444 29.880 30.300 0.040 0.000 0.893 24 R HN 0.495 nan 8.270 nan 0.000 0.443 25 K N 1.669 122.106 120.400 0.061 0.000 1.971 25 K HA -0.161 4.158 4.320 -0.000 0.000 0.221 25 K C 1.600 178.253 176.600 0.088 0.000 1.050 25 K CA 2.011 58.336 56.287 0.064 0.000 0.967 25 K CB -0.617 31.915 32.500 0.053 0.000 0.733 25 K HN 0.028 nan 8.250 nan 0.000 0.445 26 N N 0.496 119.250 118.700 0.091 0.000 2.036 26 N HA -0.227 4.513 4.740 -0.000 0.000 0.199 26 N C 1.757 177.362 175.510 0.157 0.000 1.036 26 N CA 1.860 54.976 53.050 0.110 0.000 0.870 26 N CB -0.676 37.872 38.487 0.102 0.000 1.055 26 N HN 0.116 nan 8.380 nan 0.000 0.436 27 L N 1.275 122.601 121.223 0.172 0.000 2.051 27 L HA -0.106 4.233 4.340 -0.000 0.000 0.214 27 L C 2.544 179.645 176.870 0.386 0.000 1.076 27 L CA 1.393 56.397 54.840 0.273 0.000 0.758 27 L CB -0.654 41.523 42.059 0.196 0.000 0.890 27 L HN 0.253 nan 8.230 nan 0.000 0.433 28 M N -1.305 118.428 119.600 0.222 0.000 2.086 28 M HA -0.245 4.235 4.480 -0.000 0.000 0.261 28 M C 1.824 178.269 176.300 0.242 0.000 1.067 28 M CA 1.816 57.232 55.300 0.193 0.000 1.116 28 M CB -0.284 32.372 32.600 0.093 0.000 1.348 28 M HN 0.268 nan 8.290 nan 0.000 0.407 29 D N 0.042 120.554 120.400 0.186 0.000 2.104 29 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 29 D C 1.815 178.223 176.300 0.179 0.000 0.994 29 D CA 1.644 55.735 54.000 0.152 0.000 0.830 29 D CB -0.409 40.460 40.800 0.116 0.000 0.959 29 D HN 0.451 nan 8.370 nan 0.000 0.452 30 M N -0.533 119.196 119.600 0.215 0.000 2.202 30 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 30 M C 1.534 177.934 176.300 0.165 0.000 1.063 30 M CA 1.343 56.766 55.300 0.206 0.000 1.097 30 M CB -0.067 32.646 32.600 0.189 0.000 1.382 30 M HN -0.109 nan 8.290 nan 0.000 0.413 31 F N -0.578 119.488 119.950 0.192 0.000 2.615 31 F HA 0.053 4.580 4.527 -0.000 0.000 0.297 31 F C 2.539 178.365 175.800 0.043 0.000 1.124 31 F CA 0.813 58.873 58.000 0.100 0.000 1.451 31 F CB -0.321 38.700 39.000 0.035 0.000 1.103 31 F HN 0.142 nan 8.300 nan 0.000 0.569 32 R N 0.237 120.858 120.500 0.203 0.000 2.075 32 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 32 R C 0.157 176.499 176.300 0.071 0.000 1.114 32 R CA 1.262 57.431 56.100 0.114 0.000 0.972 32 R CB -0.061 30.296 30.300 0.095 0.000 0.869 32 R HN 0.053 nan 8.270 nan 0.000 0.437 33 D N 0.891 121.333 120.400 0.070 0.000 3.163 33 D HA 0.017 4.657 4.640 -0.000 0.000 0.284 33 D C 0.889 177.211 176.300 0.036 0.000 1.368 33 D CA -0.052 53.963 54.000 0.024 0.000 0.895 33 D CB 0.663 41.460 40.800 -0.005 0.000 1.061 33 D HN 0.367 nan 8.370 nan 0.000 0.496 34 R N 0.203 120.742 120.500 0.065 0.000 2.090 34 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 34 R C 1.292 177.701 176.300 0.180 0.000 1.110 34 R CA 0.659 56.853 56.100 0.156 0.000 0.973 34 R CB -0.109 30.109 30.300 -0.138 0.000 0.869 34 R HN 0.015 nan 8.270 nan 0.000 0.440 35 Q N 0.497 120.328 119.800 0.051 0.000 2.576 35 Q HA -0.053 4.287 4.340 -0.000 0.000 0.218 35 Q C 1.488 177.480 176.000 -0.012 0.000 0.983 35 Q CA 1.024 56.852 55.803 0.043 0.000 0.920 35 Q CB 0.144 28.887 28.738 0.007 0.000 0.973 35 Q HN 0.568 nan 8.270 nan 0.000 0.528 36 A N -0.571 122.164 122.820 -0.142 0.000 2.119 36 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 36 A C 0.413 177.674 177.584 -0.539 0.000 1.152 36 A CA 0.393 52.183 52.037 -0.412 0.000 0.708 36 A CB 0.193 18.786 19.000 -0.680 0.000 0.805 36 A HN 0.187 nan 8.150 nan 0.000 0.460 37 F N -1.419 118.612 119.950 0.134 0.000 2.556 37 F HA 0.502 5.029 4.527 -0.000 0.000 0.327 37 F C 0.833 176.703 175.800 0.118 0.000 1.059 37 F CA -0.884 57.145 58.000 0.049 0.000 0.953 37 F CB 1.512 40.417 39.000 -0.160 0.000 1.227 37 F HN -0.104 nan 8.300 nan 0.000 0.478 38 S N 0.794 116.655 115.700 0.269 0.000 2.572 38 S HA 0.007 4.477 4.470 -0.000 0.000 0.279 38 S C 1.224 175.966 174.600 0.236 0.000 1.341 38 S CA -0.299 58.022 58.200 0.203 0.000 1.043 38 S CB 0.737 64.045 63.200 0.180 0.000 0.887 38 S HN 0.827 nan 8.310 nan 0.000 0.516 39 E N 2.190 122.470 120.200 0.133 0.000 2.065 39 E HA -0.239 4.111 4.350 -0.000 0.000 0.201 39 E C 1.294 177.954 176.600 0.099 0.000 1.016 39 E CA 1.787 58.236 56.400 0.081 0.000 0.818 39 E CB -0.258 29.351 29.700 -0.153 0.000 0.749 39 E HN 0.787 nan 8.360 nan 0.000 0.453 40 H N -0.728 118.422 119.070 0.134 0.000 2.543 40 H HA -0.043 4.513 4.556 -0.000 0.000 0.286 40 H C 1.995 177.360 175.328 0.061 0.000 1.037 40 H CA 1.329 57.432 56.048 0.092 0.000 1.250 40 H CB -0.070 29.732 29.762 0.067 0.000 1.373 40 H HN 0.179 nan 8.280 nan 0.000 0.580 41 T N -0.522 114.124 114.554 0.154 0.000 2.814 41 T HA -0.107 4.243 4.350 -0.000 0.000 0.254 41 T C 1.781 176.405 174.700 -0.127 0.000 1.037 41 T CA 0.512 62.593 62.100 -0.032 0.000 1.143 41 T CB -0.300 68.496 68.868 -0.119 0.000 0.866 41 T HN 0.390 nan 8.240 nan 0.000 0.431 42 W N 1.868 123.178 121.300 0.017 0.000 2.325 42 W HA -0.077 4.583 4.660 -0.000 0.000 0.299 42 W C 2.505 179.032 176.519 0.012 0.000 1.215 42 W CA 0.981 58.319 57.345 -0.011 0.000 1.244 42 W CB -0.204 29.264 29.460 0.013 0.000 1.140 42 W HN 0.175 nan 8.180 nan 0.000 0.523 43 K N -0.834 119.712 120.400 0.244 0.000 2.044 43 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 43 K C 2.034 178.703 176.600 0.114 0.000 1.049 43 K CA 1.812 58.205 56.287 0.177 0.000 0.927 43 K CB -0.391 32.213 32.500 0.174 0.000 0.713 43 K HN -0.064 nan 8.250 nan 0.000 0.443 44 M N 0.073 119.713 119.600 0.066 0.000 2.077 44 M HA -0.090 4.389 4.480 -0.000 0.000 0.261 44 M C 2.106 178.398 176.300 -0.013 0.000 1.070 44 M CA 1.174 56.485 55.300 0.019 0.000 1.125 44 M CB -1.193 31.403 32.600 -0.006 0.000 1.339 44 M HN 0.185 nan 8.290 nan 0.000 0.409 45 L N 0.737 121.918 121.223 -0.071 0.000 2.010 45 L HA -0.242 4.098 4.340 -0.000 0.000 0.219 45 L C 2.219 179.113 176.870 0.040 0.000 1.077 45 L CA 1.987 56.773 54.840 -0.091 0.000 0.773 45 L CB -1.104 40.789 42.059 -0.276 0.000 0.892 45 L HN 0.299 nan 8.230 nan 0.000 0.436 46 L N -1.205 120.091 121.223 0.121 0.000 1.989 46 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 46 L C 2.721 179.649 176.870 0.097 0.000 1.071 46 L CA 1.773 56.707 54.840 0.156 0.000 0.749 46 L CB -0.965 41.208 42.059 0.189 0.000 0.890 46 L HN 0.425 nan 8.230 nan 0.000 0.431 47 S N -0.614 115.130 115.700 0.073 0.000 2.383 47 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 47 S C 1.883 176.493 174.600 0.016 0.000 1.030 47 S CA 1.351 59.581 58.200 0.051 0.000 1.002 47 S CB -0.100 63.130 63.200 0.049 0.000 0.829 47 S HN 0.198 nan 8.310 nan 0.000 0.467 48 V N 0.671 120.565 119.914 -0.033 0.000 2.283 48 V HA -0.155 3.965 4.120 -0.000 0.000 0.243 48 V C 2.614 178.757 176.094 0.082 0.000 1.039 48 V CA 1.682 63.911 62.300 -0.118 0.000 1.016 48 V CB -0.993 30.705 31.823 -0.208 0.000 0.650 48 V HN 0.641 nan 8.190 nan 0.000 0.449 49 C N -0.315 119.084 119.300 0.166 0.000 2.393 49 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 49 C C 2.876 177.989 174.990 0.206 0.000 1.215 49 C CA 1.231 60.453 59.018 0.340 0.000 1.743 49 C CB -1.258 26.691 27.740 0.349 0.000 2.044 49 C HN 0.482 nan 8.230 nan 0.000 0.464 50 R N 0.558 121.111 120.500 0.087 0.000 2.113 50 R HA -0.214 4.126 4.340 -0.000 0.000 0.244 50 R C 2.530 178.876 176.300 0.078 0.000 1.142 50 R CA 2.164 58.281 56.100 0.028 0.000 0.953 50 R CB -0.686 29.637 30.300 0.037 0.000 0.860 50 R HN 0.623 nan 8.270 nan 0.000 0.438 51 S N -0.004 115.785 115.700 0.148 0.000 2.383 51 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 51 S C 1.693 176.486 174.600 0.321 0.000 1.026 51 S CA 0.933 59.276 58.200 0.238 0.000 0.981 51 S CB -0.377 62.988 63.200 0.274 0.000 0.818 51 S HN 0.628 nan 8.310 nan 0.000 0.472 52 W N 1.961 123.297 121.300 0.060 0.000 2.379 52 W HA -0.069 4.591 4.660 -0.000 0.000 0.307 52 W C 2.208 178.773 176.519 0.077 0.000 1.200 52 W CA 1.058 58.337 57.345 -0.110 0.000 1.297 52 W CB -0.832 28.600 29.460 -0.048 0.000 1.140 52 W HN 0.423 nan 8.180 nan 0.000 0.507 53 A N 1.565 124.395 122.820 0.017 0.000 1.948 53 A HA -0.182 4.137 4.320 -0.000 0.000 0.220 53 A C 2.143 179.615 177.584 -0.187 0.000 1.177 53 A CA 2.967 54.867 52.037 -0.228 0.000 0.636 53 A CB -1.321 17.460 19.000 -0.364 0.000 0.815 53 A HN 0.445 nan 8.150 nan 0.000 0.449 54 A N -2.308 120.480 122.820 -0.054 0.000 2.016 54 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 54 A C 1.907 179.477 177.584 -0.022 0.000 1.162 54 A CA 1.220 53.238 52.037 -0.032 0.000 0.662 54 A CB -0.684 18.340 19.000 0.040 0.000 0.812 54 A HN 0.870 nan 8.150 nan 0.000 0.450 55 W N -0.266 120.936 121.300 -0.163 0.000 2.436 55 W HA -0.137 4.523 4.660 -0.000 0.000 0.284 55 W C 1.953 178.293 176.519 -0.299 0.000 1.225 55 W CA 1.420 58.644 57.345 -0.203 0.000 1.271 55 W CB -0.366 29.014 29.460 -0.133 0.000 1.114 55 W HN 0.301 nan 8.180 nan 0.000 0.559 56 C N 0.970 120.062 119.300 -0.346 0.000 2.440 56 C HA -0.088 4.371 4.460 -0.000 0.000 0.278 56 C C 2.627 177.365 174.990 -0.419 0.000 1.295 56 C CA 1.335 60.034 59.018 -0.532 0.000 1.738 56 C CB -1.037 26.388 27.740 -0.526 0.000 1.987 56 C HN 0.304 nan 8.230 nan 0.000 0.492 57 K N 0.583 120.802 120.400 -0.302 0.000 1.973 57 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 57 K C 1.897 178.334 176.600 -0.271 0.000 1.045 57 K CA 1.152 57.300 56.287 -0.231 0.000 0.937 57 K CB -0.655 31.744 32.500 -0.170 0.000 0.721 57 K HN 0.264 nan 8.250 nan 0.000 0.438 58 L N 1.885 122.941 121.223 -0.279 0.000 2.151 58 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 58 L C 1.332 177.970 176.870 -0.387 0.000 1.084 58 L CA 1.716 56.385 54.840 -0.287 0.000 0.764 58 L CB -0.224 41.678 42.059 -0.261 0.000 0.891 58 L HN 0.253 nan 8.230 nan 0.000 0.435 59 N N -0.093 118.244 118.700 -0.606 0.000 2.230 59 N HA 0.023 4.762 4.740 -0.000 0.000 0.202 59 N C -0.423 174.810 175.510 -0.461 0.000 1.119 59 N CA 0.221 52.879 53.050 -0.653 0.000 0.851 59 N CB 0.156 37.898 38.487 -1.241 0.000 0.990 59 N HN 0.393 nan 8.380 nan 0.000 0.497 60 N N 1.809 120.296 118.700 -0.356 0.000 2.708 60 N HA -0.153 4.587 4.740 -0.000 0.000 0.255 60 N C -0.833 174.556 175.510 -0.202 0.000 1.046 60 N CA 0.843 53.755 53.050 -0.229 0.000 0.715 60 N CB -0.586 37.802 38.487 -0.165 0.000 0.895 60 N HN 0.349 nan 8.380 nan 0.000 0.545 61 R N 0.577 120.936 120.500 -0.234 0.000 2.919 61 R HA 0.442 4.782 4.340 -0.000 0.000 0.260 61 R C 0.436 176.690 176.300 -0.077 0.000 1.067 61 R CA -0.817 55.200 56.100 -0.138 0.000 1.003 61 R CB 1.246 31.459 30.300 -0.145 0.000 1.192 61 R HN 0.105 nan 8.270 nan 0.000 0.488 62 K N 2.062 122.464 120.400 0.005 0.000 2.258 62 K HA 0.097 4.417 4.320 -0.000 0.000 0.284 62 K C 0.774 177.444 176.600 0.116 0.000 1.051 62 K CA -0.328 55.997 56.287 0.063 0.000 0.923 62 K CB 0.634 33.167 32.500 0.055 0.000 1.046 62 K HN 0.674 nan 8.250 nan 0.000 0.474 63 W N 6.484 127.780 121.300 -0.006 0.000 2.905 63 W HA 0.046 4.706 4.660 -0.000 0.000 0.251 63 W C -1.036 175.784 176.519 0.501 0.000 1.305 63 W CA -0.082 57.296 57.345 0.055 0.000 1.465 63 W CB -0.104 29.309 29.460 -0.078 0.000 1.122 63 W HN 0.421 nan 8.180 nan 0.000 0.659 64 F N 1.906 121.506 119.950 -0.583 0.000 2.655 64 F HA 0.386 4.913 4.527 -0.000 0.000 0.324 64 F C -2.689 172.884 175.800 -0.378 0.000 1.081 64 F CA -1.855 55.720 58.000 -0.708 0.000 1.088 64 F CB 0.208 38.214 39.000 -1.657 0.000 1.327 64 F HN -0.351 nan 8.300 nan 0.000 0.522 65 P HA 0.423 nan 4.420 nan 0.000 0.270 65 P C -1.145 175.946 177.300 -0.349 0.000 1.223 65 P CA -0.235 62.123 63.100 -1.236 0.000 0.785 65 P CB 0.704 31.959 31.700 -0.741 0.000 0.923 66 A N 1.204 124.077 122.820 0.089 0.000 2.304 66 A HA 0.413 4.733 4.320 -0.000 0.000 0.301 66 A C -0.113 177.531 177.584 0.099 0.000 1.132 66 A CA -0.236 51.930 52.037 0.215 0.000 0.819 66 A CB 0.083 19.180 19.000 0.161 0.000 1.094 66 A HN 0.483 nan 8.150 nan 0.000 0.492 67 E N 2.116 122.406 120.200 0.150 0.000 2.175 67 E HA 0.421 4.771 4.350 -0.000 0.000 0.278 67 E C -1.936 174.725 176.600 0.101 0.000 0.969 67 E CA -1.826 54.630 56.400 0.095 0.000 0.796 67 E CB 1.488 31.249 29.700 0.101 0.000 1.104 67 E HN 0.352 nan 8.360 nan 0.000 0.395 68 P HA -0.234 nan 4.420 nan 0.000 0.214 68 P C 0.701 178.049 177.300 0.080 0.000 1.169 68 P CA 1.127 64.247 63.100 0.034 0.000 0.908 68 P CB 0.299 32.006 31.700 0.010 0.000 0.791 69 E N -0.752 119.499 120.200 0.085 0.000 2.208 69 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 69 E C 1.524 178.229 176.600 0.175 0.000 1.014 69 E CA 1.466 57.930 56.400 0.106 0.000 0.819 69 E CB -0.820 28.934 29.700 0.091 0.000 0.735 69 E HN 0.288 nan 8.360 nan 0.000 0.469 70 D N -1.444 119.100 120.400 0.239 0.000 2.201 70 D HA -0.022 4.617 4.640 -0.000 0.000 0.209 70 D C 1.991 178.565 176.300 0.457 0.000 0.961 70 D CA 0.475 54.721 54.000 0.411 0.000 0.861 70 D CB -0.231 40.862 40.800 0.489 0.000 0.997 70 D HN 0.043 nan 8.370 nan 0.000 0.486 71 V N 1.558 121.667 119.914 0.324 0.000 2.392 71 V HA -0.246 3.873 4.120 -0.000 0.000 0.249 71 V C 2.603 178.769 176.094 0.120 0.000 1.059 71 V CA 1.690 64.077 62.300 0.146 0.000 1.051 71 V CB -0.371 31.402 31.823 -0.083 0.000 0.658 71 V HN 0.151 nan 8.190 nan 0.000 0.455 72 R N 0.026 120.586 120.500 0.100 0.000 2.070 72 R HA -0.199 4.140 4.340 -0.000 0.000 0.233 72 R C 2.033 178.385 176.300 0.087 0.000 1.137 72 R CA 2.317 58.453 56.100 0.060 0.000 0.945 72 R CB -0.477 29.857 30.300 0.056 0.000 0.845 72 R HN 0.468 nan 8.270 nan 0.000 0.430 73 D N -0.485 120.018 120.400 0.173 0.000 2.158 73 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 73 D C 1.528 177.920 176.300 0.154 0.000 0.995 73 D CA 1.230 55.366 54.000 0.227 0.000 0.846 73 D CB -0.309 40.726 40.800 0.393 0.000 0.941 73 D HN 0.325 nan 8.370 nan 0.000 0.456 74 Y N 1.007 121.185 120.300 -0.204 0.000 2.163 74 Y HA -0.070 4.480 4.550 -0.000 0.000 0.288 74 Y C 1.933 177.687 175.900 -0.243 0.000 1.136 74 Y CA 1.187 58.894 58.100 -0.655 0.000 1.147 74 Y CB -0.509 37.553 38.460 -0.663 0.000 0.987 74 Y HN -0.054 nan 8.280 nan 0.000 0.509 75 L N -0.338 120.702 121.223 -0.306 0.000 2.083 75 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 75 L C 2.411 179.128 176.870 -0.256 0.000 1.083 75 L CA 1.078 55.686 54.840 -0.388 0.000 0.752 75 L CB -0.631 41.297 42.059 -0.219 0.000 0.899 75 L HN 0.270 nan 8.230 nan 0.000 0.433 76 L N -1.326 119.830 121.223 -0.111 0.000 2.362 76 L HA -0.218 4.121 4.340 -0.000 0.000 0.219 76 L C 2.501 179.365 176.870 -0.010 0.000 1.134 76 L CA 0.791 55.603 54.840 -0.046 0.000 0.807 76 L CB -0.455 41.618 42.059 0.024 0.000 0.927 76 L HN 0.326 nan 8.230 nan 0.000 0.447 77 Y N 0.820 121.030 120.300 -0.150 0.000 2.176 77 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 77 Y C 2.245 178.057 175.900 -0.146 0.000 1.122 77 Y CA 1.181 59.231 58.100 -0.083 0.000 1.128 77 Y CB -0.416 38.008 38.460 -0.059 0.000 1.005 77 Y HN -0.056 nan 8.280 nan 0.000 0.509 78 L N 0.748 121.617 121.223 -0.589 0.000 2.013 78 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 78 L C 2.787 179.402 176.870 -0.426 0.000 1.073 78 L CA 2.142 56.591 54.840 -0.651 0.000 0.753 78 L CB -0.944 40.741 42.059 -0.623 0.000 0.890 78 L HN 0.362 nan 8.230 nan 0.000 0.432 79 Q N 0.195 119.813 119.800 -0.303 0.000 2.077 79 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 79 Q C 2.274 178.170 176.000 -0.173 0.000 0.989 79 Q CA 2.221 57.901 55.803 -0.204 0.000 0.853 79 Q CB -0.137 28.517 28.738 -0.140 0.000 0.907 79 Q HN 0.538 nan 8.270 nan 0.000 0.418 80 A N 0.968 123.695 122.820 -0.155 0.000 1.877 80 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 80 A C 2.091 179.594 177.584 -0.136 0.000 1.186 80 A CA 1.440 53.418 52.037 -0.098 0.000 0.620 80 A CB -0.629 18.360 19.000 -0.018 0.000 0.822 80 A HN 0.407 nan 8.150 nan 0.000 0.443 81 R N -1.267 119.073 120.500 -0.266 0.000 2.316 81 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 81 R C 1.295 177.498 176.300 -0.162 0.000 1.137 81 R CA 0.811 56.766 56.100 -0.243 0.000 1.012 81 R CB -0.367 29.674 30.300 -0.431 0.000 0.859 81 R HN 0.841 nan 8.270 nan 0.000 0.474 82 G N -0.387 108.319 108.800 -0.158 0.000 2.157 82 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 82 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 82 G C 0.084 174.909 174.900 -0.124 0.000 0.982 82 G CA -0.156 44.876 45.100 -0.115 0.000 0.650 82 G HN 0.173 nan 8.290 nan 0.000 0.527 83 L N 0.727 121.846 121.223 -0.173 0.000 2.482 83 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 83 L C 1.423 178.205 176.870 -0.145 0.000 1.228 83 L CA 0.124 54.862 54.840 -0.170 0.000 0.827 83 L CB 0.429 42.339 42.059 -0.248 0.000 1.099 83 L HN 0.391 nan 8.230 nan 0.000 0.494 84 A N 1.649 124.396 122.820 -0.121 0.000 2.313 84 A HA 0.343 4.663 4.320 -0.000 0.000 0.261 84 A C 1.050 178.568 177.584 -0.110 0.000 1.090 84 A CA -0.560 51.420 52.037 -0.096 0.000 0.807 84 A CB 0.678 19.639 19.000 -0.067 0.000 1.055 84 A HN 0.563 nan 8.150 nan 0.000 0.492 85 V N 1.246 121.107 119.914 -0.089 0.000 2.548 85 V HA -0.127 3.992 4.120 -0.000 0.000 0.249 85 V C 2.384 178.429 176.094 -0.082 0.000 1.055 85 V CA 1.899 64.145 62.300 -0.090 0.000 1.065 85 V CB -0.665 31.115 31.823 -0.072 0.000 0.681 85 V HN 0.870 nan 8.190 nan 0.000 0.462 86 K N -0.092 120.270 120.400 -0.064 0.000 2.288 86 K HA -0.070 4.250 4.320 -0.000 0.000 0.201 86 K C 2.145 178.716 176.600 -0.050 0.000 1.048 86 K CA 1.125 57.383 56.287 -0.049 0.000 0.956 86 K CB -0.150 32.329 32.500 -0.034 0.000 0.746 86 K HN 0.451 nan 8.250 nan 0.000 0.461 87 T N 1.151 115.659 114.554 -0.076 0.000 2.894 87 T HA 0.089 4.439 4.350 -0.000 0.000 0.258 87 T C 1.858 176.465 174.700 -0.155 0.000 1.043 87 T CA 0.483 62.528 62.100 -0.090 0.000 1.141 87 T CB 0.116 68.907 68.868 -0.128 0.000 0.873 87 T HN 0.125 nan 8.240 nan 0.000 0.449 88 I N 0.942 121.393 120.570 -0.197 0.000 2.394 88 I HA -0.152 4.017 4.170 -0.000 0.000 0.251 88 I C 2.555 178.600 176.117 -0.120 0.000 1.136 88 I CA 1.242 62.401 61.300 -0.235 0.000 1.425 88 I CB -0.343 37.520 38.000 -0.228 0.000 1.079 88 I HN 0.265 nan 8.210 nan 0.000 0.425 89 Q N 0.196 119.947 119.800 -0.081 0.000 2.230 89 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 89 Q C 2.129 178.119 176.000 -0.017 0.000 0.963 89 Q CA 1.139 56.910 55.803 -0.052 0.000 0.866 89 Q CB -0.005 28.703 28.738 -0.050 0.000 0.931 89 Q HN 0.372 nan 8.270 nan 0.000 0.452 90 Q N -0.209 119.600 119.800 0.014 0.000 2.079 90 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 90 Q C 1.394 177.463 176.000 0.114 0.000 0.974 90 Q CA 1.680 57.517 55.803 0.057 0.000 0.840 90 Q CB -0.075 28.718 28.738 0.091 0.000 0.898 90 Q HN 0.560 nan 8.270 nan 0.000 0.430 91 H N -0.496 118.547 119.070 -0.046 0.000 2.357 91 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 91 H C 2.055 177.349 175.328 -0.056 0.000 1.082 91 H CA 1.196 57.234 56.048 -0.016 0.000 1.342 91 H CB 0.137 29.899 29.762 0.000 0.000 1.389 91 H HN 0.273 nan 8.280 nan 0.000 0.511 92 L N 0.299 121.545 121.223 0.038 0.000 2.046 92 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 92 L C 2.692 179.513 176.870 -0.082 0.000 1.077 92 L CA 1.203 56.008 54.840 -0.060 0.000 0.747 92 L CB -0.555 41.458 42.059 -0.077 0.000 0.896 92 L HN 0.296 nan 8.230 nan 0.000 0.432 93 G N -1.167 107.600 108.800 -0.056 0.000 2.459 93 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 93 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 93 G C 1.362 176.209 174.900 -0.089 0.000 1.183 93 G CA 0.383 45.441 45.100 -0.069 0.000 0.776 93 G HN 0.308 nan 8.290 nan 0.000 0.552 94 Q N -0.167 119.581 119.800 -0.087 0.000 2.030 94 Q HA -0.059 4.280 4.340 -0.000 0.000 0.204 94 Q C 2.728 178.674 176.000 -0.089 0.000 0.986 94 Q CA 0.748 56.484 55.803 -0.111 0.000 0.843 94 Q CB -0.907 27.769 28.738 -0.103 0.000 0.904 94 Q HN 0.358 nan 8.270 nan 0.000 0.420 95 L N 1.778 122.939 121.223 -0.104 0.000 2.043 95 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 95 L C 1.897 178.688 176.870 -0.130 0.000 1.075 95 L CA 1.639 56.392 54.840 -0.145 0.000 0.752 95 L CB -1.133 40.732 42.059 -0.323 0.000 0.891 95 L HN 0.253 nan 8.230 nan 0.000 0.432 96 N N -1.018 117.596 118.700 -0.143 0.000 2.120 96 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 96 N C 1.895 177.391 175.510 -0.023 0.000 1.024 96 N CA 1.698 54.682 53.050 -0.110 0.000 0.852 96 N CB -0.290 38.139 38.487 -0.097 0.000 1.003 96 N HN 0.429 nan 8.380 nan 0.000 0.424 97 M N 0.695 120.265 119.600 -0.050 0.000 2.067 97 M HA -0.115 4.365 4.480 -0.000 0.000 0.260 97 M C 2.085 178.389 176.300 0.007 0.000 1.069 97 M CA 1.279 56.541 55.300 -0.063 0.000 1.117 97 M CB -0.248 32.241 32.600 -0.186 0.000 1.334 97 M HN 0.089 nan 8.290 nan 0.000 0.407 98 L N -0.104 121.147 121.223 0.046 0.000 2.010 98 L HA -0.356 3.984 4.340 -0.000 0.000 0.219 98 L C 2.386 179.403 176.870 0.245 0.000 1.077 98 L CA 2.144 57.070 54.840 0.145 0.000 0.773 98 L CB -0.794 41.418 42.059 0.255 0.000 0.892 98 L HN 0.488 nan 8.230 nan 0.000 0.436 99 H N -1.234 117.899 119.070 0.106 0.000 2.276 99 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 99 H C 2.303 177.666 175.328 0.059 0.000 1.073 99 H CA 1.552 57.658 56.048 0.097 0.000 1.311 99 H CB -0.261 29.491 29.762 -0.016 0.000 1.379 99 H HN 0.170 nan 8.280 nan 0.000 0.494 100 R N 0.895 121.485 120.500 0.150 0.000 2.096 100 R HA -0.100 4.239 4.340 -0.000 0.000 0.235 100 R C 1.538 177.883 176.300 0.075 0.000 1.127 100 R CA 1.100 57.249 56.100 0.083 0.000 0.968 100 R CB 0.026 30.354 30.300 0.046 0.000 0.861 100 R HN 0.065 nan 8.270 nan 0.000 0.440 101 R N 0.330 120.873 120.500 0.072 0.000 2.339 101 R HA 0.001 4.341 4.340 -0.000 0.000 0.199 101 R C 1.382 177.741 176.300 0.099 0.000 1.018 101 R CA 1.133 57.279 56.100 0.077 0.000 1.036 101 R CB -0.006 30.321 30.300 0.046 0.000 0.899 101 R HN 0.367 nan 8.270 nan 0.000 0.473 102 S N -3.417 112.347 115.700 0.107 0.000 2.701 102 S HA 0.327 4.796 4.470 -0.000 0.000 0.242 102 S C 1.217 175.875 174.600 0.097 0.000 1.025 102 S CA 0.091 58.363 58.200 0.119 0.000 1.016 102 S CB 0.996 64.291 63.200 0.159 0.000 0.977 102 S HN 0.299 nan 8.310 nan 0.000 0.546 103 G N 1.239 110.085 108.800 0.077 0.000 2.258 103 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.233 103 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.233 103 G C -0.077 174.846 174.900 0.038 0.000 1.006 103 G CA 0.033 45.166 45.100 0.055 0.000 0.620 103 G HN 0.525 nan 8.290 nan 0.000 0.511 104 L N 2.659 123.899 121.223 0.029 0.000 2.439 104 L HA 0.490 4.830 4.340 -0.000 0.000 0.261 104 L C -1.549 175.346 176.870 0.042 0.000 1.153 104 L CA -2.117 52.724 54.840 0.003 0.000 0.808 104 L CB 0.501 42.507 42.059 -0.088 0.000 1.126 104 L HN -0.018 nan 8.230 nan 0.000 0.460 105 P HA 0.107 nan 4.420 nan 0.000 0.276 105 P C -1.060 176.258 177.300 0.030 0.000 1.264 105 P CA -0.417 62.696 63.100 0.023 0.000 0.769 105 P CB 0.329 32.031 31.700 0.003 0.000 0.840 106 R N 4.280 124.786 120.500 0.010 0.000 2.734 106 R HA 0.307 4.646 4.340 -0.000 0.000 0.266 106 R C -2.260 173.964 176.300 -0.126 0.000 1.044 106 R CA -1.629 54.429 56.100 -0.069 0.000 1.128 106 R CB -1.144 29.123 30.300 -0.056 0.000 1.010 106 R HN 0.293 nan 8.270 nan 0.000 0.461 107 P HA -0.080 nan 4.420 nan 0.000 0.273 107 P C -0.082 177.141 177.300 -0.128 0.000 1.258 107 P CA 0.041 63.027 63.100 -0.191 0.000 0.802 107 P CB 0.276 31.811 31.700 -0.276 0.000 1.040 108 S N -0.747 114.893 115.700 -0.099 0.000 3.486 108 S HA -0.216 4.254 4.470 -0.000 0.000 0.371 108 S C 0.399 174.962 174.600 -0.062 0.000 1.001 108 S CA 1.273 59.428 58.200 -0.075 0.000 1.164 108 S CB -1.531 61.620 63.200 -0.083 0.000 0.911 108 S HN 0.599 nan 8.310 nan 0.000 0.472 109 D N -0.370 119.997 120.400 -0.055 0.000 2.567 109 D HA 0.222 4.861 4.640 -0.000 0.000 0.268 109 D C -0.621 175.659 176.300 -0.033 0.000 1.448 109 D CA 0.708 54.684 54.000 -0.041 0.000 0.811 109 D CB 0.789 41.565 40.800 -0.040 0.000 1.192 109 D HN 0.449 nan 8.370 nan 0.000 0.488 110 S N -0.920 114.759 115.700 -0.035 0.000 2.668 110 S HA 0.331 4.801 4.470 -0.000 0.000 0.277 110 S C 0.862 175.449 174.600 -0.022 0.000 1.170 110 S CA -0.752 57.433 58.200 -0.026 0.000 0.994 110 S CB 1.769 64.954 63.200 -0.025 0.000 1.051 110 S HN -0.146 nan 8.310 nan 0.000 0.484 111 N N 2.420 121.110 118.700 -0.016 0.000 2.271 111 N HA -0.337 4.403 4.740 -0.000 0.000 0.192 111 N C 1.892 177.394 175.510 -0.013 0.000 0.906 111 N CA 2.557 55.599 53.050 -0.013 0.000 0.920 111 N CB -0.940 37.542 38.487 -0.008 0.000 1.064 111 N HN 0.929 nan 8.380 nan 0.000 0.752 112 A N 0.420 123.235 122.820 -0.008 0.000 1.835 112 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 112 A C 2.642 180.219 177.584 -0.012 0.000 1.199 112 A CA 2.104 54.139 52.037 -0.003 0.000 0.615 112 A CB -1.073 17.932 19.000 0.008 0.000 0.838 112 A HN 0.148 nan 8.150 nan 0.000 0.444 113 V N -0.017 119.884 119.914 -0.021 0.000 2.255 113 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 113 V C 2.840 178.909 176.094 -0.042 0.000 1.051 113 V CA 2.443 64.721 62.300 -0.037 0.000 1.018 113 V CB -0.998 30.790 31.823 -0.059 0.000 0.641 113 V HN 0.583 nan 8.190 nan 0.000 0.445 114 S N -0.149 115.527 115.700 -0.039 0.000 2.369 114 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 114 S C 1.896 176.476 174.600 -0.033 0.000 1.043 114 S CA 1.985 60.162 58.200 -0.037 0.000 1.074 114 S CB -0.470 62.711 63.200 -0.031 0.000 0.962 114 S HN 0.448 nan 8.310 nan 0.000 0.433 115 L N 0.929 122.137 121.223 -0.025 0.000 2.012 115 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 115 L C 2.413 179.268 176.870 -0.025 0.000 1.073 115 L CA 1.101 55.928 54.840 -0.022 0.000 0.748 115 L CB -0.797 41.254 42.059 -0.014 0.000 0.891 115 L HN 0.214 nan 8.230 nan 0.000 0.431 116 V N -0.521 119.379 119.914 -0.024 0.000 2.287 116 V HA -0.370 3.749 4.120 -0.000 0.000 0.248 116 V C 2.493 178.562 176.094 -0.042 0.000 1.053 116 V CA 2.069 64.352 62.300 -0.028 0.000 1.027 116 V CB -0.453 31.355 31.823 -0.026 0.000 0.646 116 V HN 0.404 nan 8.190 nan 0.000 0.447 117 M N 0.048 119.618 119.600 -0.049 0.000 2.082 117 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 117 M C 2.219 178.488 176.300 -0.052 0.000 1.069 117 M CA 1.954 57.218 55.300 -0.060 0.000 1.102 117 M CB -0.829 31.734 32.600 -0.062 0.000 1.336 117 M HN 0.210 nan 8.290 nan 0.000 0.404 118 R N -0.749 119.726 120.500 -0.042 0.000 2.081 118 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 118 R C 2.444 178.722 176.300 -0.035 0.000 1.131 118 R CA 1.908 57.986 56.100 -0.037 0.000 0.960 118 R CB -0.314 29.968 30.300 -0.031 0.000 0.856 118 R HN 0.490 nan 8.270 nan 0.000 0.436 119 R N 0.505 120.986 120.500 -0.033 0.000 2.066 119 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 119 R C 2.188 178.465 176.300 -0.037 0.000 1.131 119 R CA 1.708 57.790 56.100 -0.030 0.000 0.955 119 R CB -0.370 29.915 30.300 -0.025 0.000 0.851 119 R HN 0.263 nan 8.270 nan 0.000 0.432 120 I N 0.727 121.269 120.570 -0.047 0.000 2.163 120 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 120 I C 2.859 178.941 176.117 -0.057 0.000 1.085 120 I CA 1.649 62.914 61.300 -0.058 0.000 1.347 120 I CB -0.366 37.587 38.000 -0.079 0.000 1.044 120 I HN 0.298 nan 8.210 nan 0.000 0.408 121 R N 1.289 121.756 120.500 -0.055 0.000 2.096 121 R HA -0.263 4.077 4.340 -0.000 0.000 0.240 121 R C 2.313 178.587 176.300 -0.043 0.000 1.139 121 R CA 2.069 58.138 56.100 -0.052 0.000 0.952 121 R CB -0.178 30.093 30.300 -0.048 0.000 0.854 121 R HN 0.177 nan 8.270 nan 0.000 0.436 122 K N 0.353 120.731 120.400 -0.037 0.000 1.973 122 K HA -0.191 4.128 4.320 -0.000 0.000 0.212 122 K C 1.953 178.535 176.600 -0.032 0.000 1.047 122 K CA 2.143 58.411 56.287 -0.032 0.000 0.937 122 K CB -0.108 32.376 32.500 -0.027 0.000 0.721 122 K HN 0.241 nan 8.250 nan 0.000 0.440 123 E N 0.209 120.390 120.200 -0.031 0.000 2.086 123 E HA -0.282 4.068 4.350 -0.000 0.000 0.205 123 E C 1.942 178.522 176.600 -0.033 0.000 1.027 123 E CA 1.933 58.315 56.400 -0.030 0.000 0.830 123 E CB -0.236 29.446 29.700 -0.031 0.000 0.751 123 E HN 0.304 nan 8.360 nan 0.000 0.456 124 N N -0.136 118.540 118.700 -0.041 0.000 2.104 124 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 124 N C 1.747 177.234 175.510 -0.039 0.000 1.024 124 N CA 0.994 54.017 53.050 -0.044 0.000 0.853 124 N CB -0.196 38.258 38.487 -0.056 0.000 1.008 124 N HN -0.012 nan 8.380 nan 0.000 0.424 125 V N 1.031 120.923 119.914 -0.036 0.000 2.358 125 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 125 V C 1.451 177.528 176.094 -0.028 0.000 1.047 125 V CA 1.573 63.854 62.300 -0.033 0.000 1.035 125 V CB -0.457 31.347 31.823 -0.032 0.000 0.658 125 V HN 0.292 nan 8.190 nan 0.000 0.452 126 D N 0.802 121.187 120.400 -0.026 0.000 2.219 126 D HA -0.072 4.567 4.640 -0.000 0.000 0.205 126 D C 2.026 178.313 176.300 -0.021 0.000 0.970 126 D CA 1.486 55.472 54.000 -0.022 0.000 0.851 126 D CB -0.138 40.650 40.800 -0.020 0.000 0.943 126 D HN 0.481 nan 8.370 nan 0.000 0.488 127 A N 0.243 123.049 122.820 -0.024 0.000 2.235 127 A HA 0.326 4.645 4.320 -0.000 0.000 0.208 127 A C 1.584 179.154 177.584 -0.023 0.000 1.172 127 A CA 0.905 52.928 52.037 -0.023 0.000 0.786 127 A CB -0.499 18.485 19.000 -0.026 0.000 0.804 127 A HN 0.226 nan 8.150 nan 0.000 0.479 128 G N 0.206 108.992 108.800 -0.023 0.000 2.298 128 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 128 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 128 G C -0.121 174.765 174.900 -0.024 0.000 1.075 128 G CA 0.410 45.496 45.100 -0.023 0.000 0.960 128 G HN 0.986 nan 8.290 nan 0.000 0.502 129 E N 0.143 120.326 120.200 -0.028 0.000 2.289 129 E HA 0.574 4.923 4.350 -0.000 0.000 0.278 129 E C 0.658 177.240 176.600 -0.030 0.000 1.032 129 E CA -0.729 55.653 56.400 -0.030 0.000 0.854 129 E CB 0.440 30.118 29.700 -0.037 0.000 1.046 129 E HN 0.709 nan 8.360 nan 0.000 0.409 130 R N 2.232 122.716 120.500 -0.027 0.000 2.626 130 R HA 0.612 4.952 4.340 -0.000 0.000 0.274 130 R C -1.158 175.126 176.300 -0.026 0.000 1.031 130 R CA -0.886 55.197 56.100 -0.028 0.000 0.898 130 R CB 1.193 31.476 30.300 -0.028 0.000 1.222 130 R HN 0.439 nan 8.270 nan 0.000 0.455 131 A N 2.928 125.729 122.820 -0.030 0.000 2.540 131 A HA 0.188 4.508 4.320 -0.000 0.000 0.239 131 A C -0.357 177.199 177.584 -0.046 0.000 1.061 131 A CA 0.092 52.110 52.037 -0.031 0.000 0.758 131 A CB 0.235 19.214 19.000 -0.035 0.000 0.991 131 A HN 0.708 nan 8.150 nan 0.000 0.502 132 K N 0.776 121.146 120.400 -0.051 0.000 2.166 132 K HA 0.519 4.839 4.320 -0.000 0.000 0.245 132 K C -0.112 176.312 176.600 -0.293 0.000 0.967 132 K CA -0.569 55.642 56.287 -0.127 0.000 0.863 132 K CB 1.548 34.037 32.500 -0.018 0.000 1.107 132 K HN 0.925 nan 8.250 nan 0.000 0.436 133 Q N -0.261 119.220 119.800 -0.532 0.000 2.544 133 Q HA 0.643 4.983 4.340 -0.000 0.000 0.291 133 Q C -1.246 174.099 176.000 -1.091 0.000 1.068 133 Q CA -1.169 54.260 55.803 -0.623 0.000 0.785 133 Q CB 1.459 30.072 28.738 -0.209 0.000 1.481 133 Q HN 0.591 nan 8.270 nan 0.000 0.430 134 A N 1.094 123.469 122.820 -0.741 0.000 2.520 134 A HA 0.275 4.595 4.320 -0.000 0.000 0.235 134 A C -0.244 177.247 177.584 -0.155 0.000 1.065 134 A CA -0.335 51.527 52.037 -0.292 0.000 0.764 134 A CB -0.066 18.959 19.000 0.040 0.000 1.002 134 A HN 0.623 nan 8.150 nan 0.000 0.502 135 L N 2.869 124.126 121.223 0.056 0.000 2.313 135 L HA 0.558 4.897 4.340 -0.000 0.000 0.282 135 L C 0.682 177.651 176.870 0.165 0.000 1.092 135 L CA 0.173 55.064 54.840 0.084 0.000 0.831 135 L CB 0.279 42.406 42.059 0.113 0.000 1.159 135 L HN 0.860 nan 8.230 nan 0.000 0.442 136 A N 4.905 127.789 122.820 0.106 0.000 2.498 136 A HA 0.209 4.529 4.320 -0.000 0.000 0.239 136 A C -0.459 177.257 177.584 0.220 0.000 1.068 136 A CA -0.005 52.096 52.037 0.106 0.000 0.766 136 A CB -0.358 18.665 19.000 0.039 0.000 1.003 136 A HN 0.739 nan 8.150 nan 0.000 0.497 137 F N 2.454 122.346 119.950 -0.095 0.000 2.310 137 F HA 0.363 4.890 4.527 -0.000 0.000 0.365 137 F C 0.325 176.067 175.800 -0.097 0.000 1.080 137 F CA -0.479 57.327 58.000 -0.325 0.000 1.187 137 F CB 0.344 39.022 39.000 -0.537 0.000 1.465 137 F HN 0.777 nan 8.300 nan 0.000 0.496 138 E N 2.555 122.607 120.200 -0.247 0.000 2.602 138 E HA 0.209 4.559 4.350 -0.000 0.000 0.255 138 E C 1.053 177.416 176.600 -0.395 0.000 1.268 138 E CA -0.664 55.656 56.400 -0.134 0.000 1.007 138 E CB 0.800 30.478 29.700 -0.036 0.000 1.208 138 E HN 0.603 nan 8.360 nan 0.000 0.584 139 R N 0.233 120.605 120.500 -0.214 0.000 2.148 139 R HA -0.122 4.218 4.340 -0.000 0.000 0.227 139 R C 2.029 178.181 176.300 -0.246 0.000 1.103 139 R CA 1.964 57.845 56.100 -0.365 0.000 0.983 139 R CB -0.350 29.914 30.300 -0.059 0.000 0.874 139 R HN 0.568 nan 8.270 nan 0.000 0.451 140 T N -1.504 112.953 114.554 -0.161 0.000 3.118 140 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 140 T C 1.010 175.633 174.700 -0.128 0.000 1.139 140 T CA 1.115 63.154 62.100 -0.101 0.000 1.085 140 T CB -0.111 68.735 68.868 -0.037 0.000 0.934 140 T HN 0.277 nan 8.240 nan 0.000 0.518 141 D N -0.182 120.045 120.400 -0.288 0.000 2.216 141 D HA 0.065 4.704 4.640 -0.000 0.000 0.208 141 D C 1.488 177.584 176.300 -0.340 0.000 0.960 141 D CA 0.472 54.284 54.000 -0.313 0.000 0.861 141 D CB -0.202 40.169 40.800 -0.716 0.000 0.985 141 D HN 0.419 nan 8.370 nan 0.000 0.493 142 F N 2.857 122.377 119.950 -0.717 0.000 2.075 142 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 142 F C 1.821 177.511 175.800 -0.183 0.000 1.113 142 F CA 1.346 59.117 58.000 -0.382 0.000 1.218 142 F CB -0.328 38.367 39.000 -0.509 0.000 0.984 142 F HN -0.218 nan 8.300 nan 0.000 0.472 143 D N 0.032 120.297 120.400 -0.225 0.000 2.133 143 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 143 D C 2.266 178.456 176.300 -0.184 0.000 0.997 143 D CA 1.564 55.406 54.000 -0.263 0.000 0.840 143 D CB -0.448 40.268 40.800 -0.139 0.000 0.947 143 D HN 0.462 nan 8.370 nan 0.000 0.452 144 Q N -0.060 119.685 119.800 -0.092 0.000 2.046 144 Q HA -0.076 4.263 4.340 -0.000 0.000 0.200 144 Q C 2.316 178.310 176.000 -0.010 0.000 0.975 144 Q CA 0.730 56.515 55.803 -0.031 0.000 0.836 144 Q CB 0.151 28.909 28.738 0.032 0.000 0.896 144 Q HN 0.098 nan 8.270 nan 0.000 0.428 145 V N 0.772 120.711 119.914 0.041 0.000 2.759 145 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 145 V C 2.186 178.275 176.094 -0.009 0.000 1.080 145 V CA 1.468 63.831 62.300 0.104 0.000 1.101 145 V CB -0.506 31.478 31.823 0.267 0.000 0.698 145 V HN 0.298 nan 8.190 nan 0.000 0.477 146 R N 0.743 121.142 120.500 -0.168 0.000 2.112 146 R HA -0.062 4.278 4.340 -0.000 0.000 0.216 146 R C 2.446 178.652 176.300 -0.156 0.000 1.080 146 R CA 1.439 57.384 56.100 -0.258 0.000 0.996 146 R CB -0.201 29.721 30.300 -0.630 0.000 0.902 146 R HN 0.625 nan 8.270 nan 0.000 0.449 147 S N -0.056 115.563 115.700 -0.134 0.000 2.555 147 S HA -0.015 4.454 4.470 -0.000 0.000 0.230 147 S C 1.874 176.443 174.600 -0.051 0.000 0.978 147 S CA 0.468 58.616 58.200 -0.086 0.000 0.934 147 S CB -0.089 63.066 63.200 -0.075 0.000 0.766 147 S HN 0.291 nan 8.310 nan 0.000 0.533 148 L N -0.481 120.719 121.223 -0.039 0.000 2.262 148 L HA 0.349 4.689 4.340 -0.000 0.000 0.197 148 L C 2.204 179.071 176.870 -0.006 0.000 1.073 148 L CA 0.634 55.464 54.840 -0.017 0.000 0.800 148 L CB -0.213 41.845 42.059 -0.003 0.000 0.987 148 L HN 0.299 nan 8.230 nan 0.000 0.470 149 M N -0.102 119.499 119.600 0.001 0.000 2.505 149 M HA -0.002 4.478 4.480 -0.000 0.000 0.230 149 M C 1.430 177.736 176.300 0.011 0.000 1.153 149 M CA 0.344 55.652 55.300 0.014 0.000 0.997 149 M CB 0.038 32.657 32.600 0.031 0.000 1.606 149 M HN 0.204 nan 8.290 nan 0.000 0.481 150 E N -0.248 119.947 120.200 -0.007 0.000 2.478 150 E HA -0.028 4.321 4.350 -0.000 0.000 0.194 150 E C 0.792 177.397 176.600 0.009 0.000 1.045 150 E CA 0.481 56.880 56.400 -0.001 0.000 0.868 150 E CB -0.035 29.650 29.700 -0.025 0.000 0.885 150 E HN 0.465 nan 8.360 nan 0.000 0.505 151 N N 0.876 119.580 118.700 0.007 0.000 2.299 151 N HA 0.007 4.747 4.740 -0.000 0.000 0.187 151 N C 0.088 175.609 175.510 0.018 0.000 1.099 151 N CA 0.143 53.199 53.050 0.010 0.000 0.867 151 N CB 0.896 39.385 38.487 0.004 0.000 0.974 151 N HN 0.008 nan 8.380 nan 0.000 0.477 152 S N 0.445 116.159 115.700 0.023 0.000 2.584 152 S HA 0.162 4.631 4.470 -0.000 0.000 0.273 152 S C 0.246 174.871 174.600 0.041 0.000 1.311 152 S CA -0.260 57.958 58.200 0.030 0.000 1.034 152 S CB 1.053 64.272 63.200 0.031 0.000 0.939 152 S HN -0.000 nan 8.310 nan 0.000 0.513 153 D N 1.346 121.772 120.400 0.043 0.000 2.469 153 D HA 0.186 4.826 4.640 -0.000 0.000 0.213 153 D C 0.149 176.487 176.300 0.063 0.000 1.135 153 D CA -0.071 53.960 54.000 0.053 0.000 0.834 153 D CB 0.279 41.105 40.800 0.042 0.000 1.009 153 D HN 0.383 nan 8.370 nan 0.000 0.507 154 R N 0.647 121.181 120.500 0.057 0.000 2.585 154 R HA -0.037 4.303 4.340 -0.000 0.000 0.275 154 R C 1.327 177.681 176.300 0.090 0.000 1.018 154 R CA 0.030 56.167 56.100 0.062 0.000 1.072 154 R CB 0.788 31.117 30.300 0.047 0.000 0.953 154 R HN 0.151 nan 8.270 nan 0.000 0.419 155 C N 2.918 122.286 119.300 0.113 0.000 2.435 155 C HA -0.115 4.345 4.460 -0.000 0.000 0.279 155 C C 2.666 177.764 174.990 0.179 0.000 1.321 155 C CA 0.842 59.973 59.018 0.188 0.000 1.752 155 C CB -0.653 27.209 27.740 0.203 0.000 1.959 155 C HN 0.865 nan 8.230 nan 0.000 0.500 156 Q N 0.623 120.481 119.800 0.096 0.000 1.975 156 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 156 Q C 1.804 177.793 176.000 -0.019 0.000 0.990 156 Q CA 2.625 58.441 55.803 0.022 0.000 0.845 156 Q CB -0.311 28.434 28.738 0.011 0.000 0.913 156 Q HN 0.592 nan 8.270 nan 0.000 0.420 157 D N 0.545 120.954 120.400 0.015 0.000 2.127 157 D HA -0.221 4.419 4.640 -0.000 0.000 0.190 157 D C 1.979 178.293 176.300 0.023 0.000 1.000 157 D CA 1.708 55.718 54.000 0.015 0.000 0.839 157 D CB -0.451 40.370 40.800 0.034 0.000 0.955 157 D HN 0.395 nan 8.370 nan 0.000 0.446 158 I N 0.558 121.173 120.570 0.075 0.000 2.145 158 I HA -0.328 3.842 4.170 -0.000 0.000 0.244 158 I C 2.679 178.825 176.117 0.049 0.000 1.075 158 I CA 1.232 62.608 61.300 0.125 0.000 1.332 158 I CB -0.318 37.822 38.000 0.234 0.000 1.033 158 I HN 0.031 nan 8.210 nan 0.000 0.410 159 R N 1.195 121.608 120.500 -0.144 0.000 2.088 159 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 159 R C 2.212 178.313 176.300 -0.331 0.000 1.136 159 R CA 2.196 57.896 56.100 -0.667 0.000 0.926 159 R CB -0.241 29.448 30.300 -1.018 0.000 0.837 159 R HN 0.339 nan 8.270 nan 0.000 0.429 160 N N 1.192 119.750 118.700 -0.236 0.000 2.021 160 N HA -0.248 4.492 4.740 -0.000 0.000 0.198 160 N C 1.877 177.365 175.510 -0.037 0.000 1.041 160 N CA 1.504 54.454 53.050 -0.166 0.000 0.862 160 N CB -0.675 37.738 38.487 -0.124 0.000 1.048 160 N HN 0.257 nan 8.380 nan 0.000 0.427 161 L N 0.528 121.760 121.223 0.015 0.000 2.089 161 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 161 L C 2.159 179.111 176.870 0.136 0.000 1.079 161 L CA 1.359 56.254 54.840 0.092 0.000 0.758 161 L CB -0.382 41.731 42.059 0.092 0.000 0.891 161 L HN 0.184 nan 8.230 nan 0.000 0.433 162 A N -0.201 122.696 122.820 0.127 0.000 1.851 162 A HA -0.318 4.002 4.320 -0.000 0.000 0.216 162 A C 2.081 179.796 177.584 0.217 0.000 1.195 162 A CA 1.909 54.073 52.037 0.211 0.000 0.622 162 A CB -1.057 18.094 19.000 0.252 0.000 0.831 162 A HN 0.473 nan 8.150 nan 0.000 0.444 163 F N 0.665 120.573 119.950 -0.070 0.000 2.025 163 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 163 F C 2.040 177.656 175.800 -0.306 0.000 1.132 163 F CA 2.131 59.906 58.000 -0.376 0.000 1.191 163 F CB -0.577 37.935 39.000 -0.814 0.000 0.963 163 F HN 0.171 nan 8.300 nan 0.000 0.481 164 L N 0.245 121.296 121.223 -0.286 0.000 2.010 164 L HA -0.289 4.051 4.340 -0.000 0.000 0.219 164 L C 2.797 179.478 176.870 -0.315 0.000 1.077 164 L CA 1.697 56.271 54.840 -0.444 0.000 0.773 164 L CB -1.799 40.169 42.059 -0.152 0.000 0.892 164 L HN 0.476 nan 8.230 nan 0.000 0.436 165 G N 0.249 109.015 108.800 -0.056 0.000 2.545 165 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 165 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 165 G C 1.506 176.283 174.900 -0.206 0.000 1.218 165 G CA 1.159 46.166 45.100 -0.155 0.000 0.787 165 G HN 0.341 nan 8.290 nan 0.000 0.571 166 I N 1.595 122.094 120.570 -0.117 0.000 2.315 166 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 166 I C 3.224 179.196 176.117 -0.241 0.000 1.125 166 I CA 0.988 62.220 61.300 -0.114 0.000 1.392 166 I CB -0.133 37.877 38.000 0.016 0.000 1.065 166 I HN 0.288 nan 8.210 nan 0.000 0.424 167 A N -0.068 122.482 122.820 -0.451 0.000 1.898 167 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 167 A C 2.244 179.694 177.584 -0.224 0.000 1.181 167 A CA 1.536 53.296 52.037 -0.461 0.000 0.620 167 A CB -0.878 17.640 19.000 -0.803 0.000 0.819 167 A HN 0.545 nan 8.150 nan 0.000 0.442 168 Y N 0.563 120.677 120.300 -0.308 0.000 2.243 168 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 168 Y C 2.158 177.934 175.900 -0.207 0.000 1.124 168 Y CA 1.725 59.703 58.100 -0.204 0.000 1.159 168 Y CB -0.446 37.879 38.460 -0.225 0.000 1.008 168 Y HN 0.461 nan 8.280 nan 0.000 0.527 169 N N -0.965 117.638 118.700 -0.163 0.000 2.120 169 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 169 N C 1.644 177.028 175.510 -0.211 0.000 1.024 169 N CA 1.792 54.726 53.050 -0.192 0.000 0.852 169 N CB -0.196 38.240 38.487 -0.085 0.000 1.003 169 N HN 0.476 nan 8.380 nan 0.000 0.424 170 T N -1.615 112.832 114.554 -0.178 0.000 3.060 170 T HA 0.124 4.474 4.350 -0.000 0.000 0.249 170 T C 0.916 175.504 174.700 -0.186 0.000 1.079 170 T CA -0.016 61.990 62.100 -0.157 0.000 1.013 170 T CB -0.004 68.797 68.868 -0.113 0.000 0.975 170 T HN 0.201 nan 8.240 nan 0.000 0.518 171 L N -0.239 120.852 121.223 -0.219 0.000 4.137 171 L HA -0.138 4.202 4.340 -0.000 0.000 0.421 171 L C 0.360 177.081 176.870 -0.248 0.000 1.162 171 L CA 0.521 55.220 54.840 -0.235 0.000 0.978 171 L CB -2.057 39.856 42.059 -0.244 0.000 1.957 171 L HN 0.486 nan 8.230 nan 0.000 0.978 172 L N -0.184 120.922 121.223 -0.196 0.000 2.436 172 L HA 0.227 4.567 4.340 -0.000 0.000 0.265 172 L C 1.377 178.155 176.870 -0.155 0.000 1.168 172 L CA -0.302 54.443 54.840 -0.159 0.000 0.815 172 L CB 0.552 42.552 42.059 -0.099 0.000 1.109 172 L HN 0.160 nan 8.230 nan 0.000 0.462 173 R N 1.852 122.278 120.500 -0.123 0.000 2.774 173 R HA 0.078 4.418 4.340 -0.000 0.000 0.269 173 R C 1.331 177.626 176.300 -0.009 0.000 1.068 173 R CA -0.201 55.848 56.100 -0.085 0.000 1.180 173 R CB 0.462 30.741 30.300 -0.034 0.000 1.077 173 R HN 0.640 nan 8.270 nan 0.000 0.513 174 I N -1.227 119.374 120.570 0.051 0.000 2.353 174 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 174 I C 2.031 178.206 176.117 0.096 0.000 1.119 174 I CA 1.487 62.861 61.300 0.123 0.000 1.417 174 I CB -0.502 37.614 38.000 0.194 0.000 1.078 174 I HN 0.571 nan 8.210 nan 0.000 0.421 175 A N 1.367 124.232 122.820 0.075 0.000 1.972 175 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 175 A C 2.239 179.858 177.584 0.058 0.000 1.169 175 A CA 1.846 53.923 52.037 0.068 0.000 0.635 175 A CB -0.675 18.376 19.000 0.085 0.000 0.810 175 A HN 0.600 nan 8.150 nan 0.000 0.446 176 E N -0.400 119.831 120.200 0.051 0.000 2.150 176 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 176 E C 1.803 178.445 176.600 0.070 0.000 0.985 176 E CA 1.022 57.450 56.400 0.047 0.000 0.814 176 E CB -0.207 29.503 29.700 0.016 0.000 0.752 176 E HN 0.720 nan 8.360 nan 0.000 0.466 177 I N 0.943 121.566 120.570 0.088 0.000 2.286 177 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 177 I C 2.255 178.491 176.117 0.198 0.000 1.104 177 I CA 0.608 62.002 61.300 0.158 0.000 1.397 177 I CB -0.253 37.857 38.000 0.184 0.000 1.072 177 I HN 0.023 nan 8.210 nan 0.000 0.417 178 A N 0.688 123.576 122.820 0.114 0.000 2.277 178 A HA -0.081 4.239 4.320 -0.000 0.000 0.208 178 A C 2.104 179.617 177.584 -0.119 0.000 1.202 178 A CA 1.007 53.061 52.037 0.028 0.000 0.762 178 A CB -0.614 18.360 19.000 -0.044 0.000 0.770 178 A HN 0.413 nan 8.150 nan 0.000 0.487 179 R N -1.220 119.287 120.500 0.011 0.000 2.394 179 R HA 0.287 4.627 4.340 -0.000 0.000 0.220 179 R C -0.282 176.179 176.300 0.269 0.000 0.887 179 R CA -0.274 55.871 56.100 0.075 0.000 1.034 179 R CB 0.215 30.578 30.300 0.106 0.000 1.179 179 R HN 0.443 nan 8.270 nan 0.000 0.561 180 I N 4.723 125.424 120.570 0.219 0.000 2.769 180 I HA -0.112 4.058 4.170 -0.000 0.000 0.285 180 I C 0.586 176.854 176.117 0.253 0.000 1.173 180 I CA 0.691 62.114 61.300 0.204 0.000 1.389 180 I CB -0.024 38.082 38.000 0.176 0.000 1.404 180 I HN 0.018 nan 8.210 nan 0.000 0.544 181 R N 5.439 126.064 120.500 0.209 0.000 2.589 181 R HA 0.421 4.761 4.340 -0.000 0.000 0.293 181 R C 0.727 177.057 176.300 0.050 0.000 0.963 181 R CA -0.809 55.374 56.100 0.139 0.000 0.905 181 R CB 1.275 31.574 30.300 -0.001 0.000 1.144 181 R HN 0.319 nan 8.270 nan 0.000 0.459 182 V N 2.880 122.804 119.914 0.016 0.000 2.251 182 V HA -0.446 3.674 4.120 -0.000 0.000 0.259 182 V C 2.474 178.566 176.094 -0.003 0.000 1.078 182 V CA 2.886 65.182 62.300 -0.008 0.000 1.072 182 V CB -1.053 30.748 31.823 -0.037 0.000 0.681 182 V HN 1.029 nan 8.190 nan 0.000 0.454 183 K N 0.067 120.457 120.400 -0.018 0.000 2.444 183 K HA -0.273 4.047 4.320 -0.000 0.000 0.200 183 K C 1.279 177.877 176.600 -0.003 0.000 1.045 183 K CA 2.189 58.464 56.287 -0.021 0.000 0.934 183 K CB -0.364 32.113 32.500 -0.038 0.000 0.756 183 K HN 0.519 nan 8.250 nan 0.000 0.477 184 D N 0.590 121.008 120.400 0.030 0.000 2.346 184 D HA 0.114 4.753 4.640 -0.000 0.000 0.206 184 D C 0.446 176.824 176.300 0.130 0.000 1.001 184 D CA 0.335 54.382 54.000 0.078 0.000 0.871 184 D CB 0.204 41.061 40.800 0.096 0.000 0.943 184 D HN 0.279 nan 8.370 nan 0.000 0.518 185 I N 1.740 122.359 120.570 0.081 0.000 2.352 185 I HA 0.073 4.242 4.170 -0.000 0.000 0.290 185 I C 0.666 176.832 176.117 0.082 0.000 1.036 185 I CA -0.175 61.173 61.300 0.079 0.000 1.336 185 I CB 0.900 38.925 38.000 0.041 0.000 1.407 185 I HN -0.147 nan 8.210 nan 0.000 0.497 186 S N 7.119 122.888 115.700 0.115 0.000 2.751 186 S HA 0.738 5.208 4.470 -0.000 0.000 0.310 186 S C -0.442 174.198 174.600 0.067 0.000 1.128 186 S CA -1.157 57.104 58.200 0.103 0.000 0.931 186 S CB 2.267 65.582 63.200 0.191 0.000 1.177 186 S HN 0.433 nan 8.310 nan 0.000 0.530 187 R N -0.043 120.489 120.500 0.054 0.000 2.854 187 R HA 0.719 5.059 4.340 -0.000 0.000 0.271 187 R C -0.749 175.570 176.300 0.030 0.000 0.996 187 R CA -0.642 55.479 56.100 0.035 0.000 0.961 187 R CB 1.083 31.398 30.300 0.026 0.000 1.182 187 R HN 0.735 nan 8.270 nan 0.000 0.479 188 T N 0.424 114.990 114.554 0.020 0.000 2.925 188 T HA 0.124 4.473 4.350 -0.000 0.000 0.285 188 T C 0.551 175.260 174.700 0.015 0.000 1.021 188 T CA -0.543 61.566 62.100 0.015 0.000 1.042 188 T CB 1.240 70.112 68.868 0.007 0.000 1.037 188 T HN 0.325 nan 8.240 nan 0.000 0.481 189 D N 1.995 122.403 120.400 0.013 0.000 2.265 189 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 189 D C 2.078 178.385 176.300 0.012 0.000 0.977 189 D CA 0.947 54.954 54.000 0.012 0.000 0.871 189 D CB -0.183 40.623 40.800 0.011 0.000 0.925 189 D HN 0.727 nan 8.370 nan 0.000 0.485 190 G N -0.897 107.910 108.800 0.012 0.000 2.650 190 G HA2 0.202 4.162 3.960 -0.000 0.000 0.214 190 G HA3 0.202 4.162 3.960 -0.000 0.000 0.214 190 G C 1.164 176.073 174.900 0.016 0.000 1.136 190 G CA 0.506 45.614 45.100 0.013 0.000 0.789 190 G HN 0.443 nan 8.290 nan 0.000 0.536 191 G N 0.072 108.882 108.800 0.016 0.000 2.132 191 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.228 191 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.228 191 G C 0.234 175.147 174.900 0.022 0.000 1.000 191 G CA 0.123 45.235 45.100 0.019 0.000 0.693 191 G HN 0.986 nan 8.290 nan 0.000 0.515 192 R N -0.316 120.197 120.500 0.021 0.000 2.480 192 R HA 0.759 5.099 4.340 -0.000 0.000 0.306 192 R C 0.667 176.979 176.300 0.020 0.000 0.958 192 R CA -1.269 54.845 56.100 0.023 0.000 0.861 192 R CB 1.153 31.466 30.300 0.022 0.000 1.171 192 R HN 0.184 nan 8.270 nan 0.000 0.445 193 M N 2.616 122.232 119.600 0.025 0.000 2.224 193 M HA -0.003 4.476 4.480 -0.000 0.000 0.297 193 M C -0.194 176.111 176.300 0.007 0.000 1.047 193 M CA 0.770 56.084 55.300 0.023 0.000 1.125 193 M CB 0.253 32.873 32.600 0.032 0.000 1.413 193 M HN 0.662 nan 8.290 nan 0.000 0.431 194 L N 2.375 123.600 121.223 0.003 0.000 2.528 194 L HA 0.474 4.814 4.340 -0.000 0.000 0.267 194 L C -1.499 175.348 176.870 -0.039 0.000 0.961 194 L CA -0.273 54.541 54.840 -0.043 0.000 0.866 194 L CB 1.320 43.338 42.059 -0.068 0.000 1.248 194 L HN 0.579 nan 8.230 nan 0.000 0.404 195 I N 4.148 124.688 120.570 -0.049 0.000 2.291 195 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 195 I C -0.287 175.807 176.117 -0.039 0.000 1.050 195 I CA -0.490 60.810 61.300 0.001 0.000 1.245 195 I CB 0.595 38.607 38.000 0.019 0.000 1.405 195 I HN 0.569 nan 8.210 nan 0.000 0.478 196 H N 6.272 125.351 119.070 0.014 0.000 2.629 196 H HA 0.304 4.860 4.556 -0.000 0.000 0.357 196 H C 0.349 175.688 175.328 0.019 0.000 1.121 196 H CA -0.046 56.009 56.048 0.012 0.000 1.406 196 H CB 0.852 30.621 29.762 0.011 0.000 1.456 196 H HN 0.536 nan 8.280 nan 0.000 0.579 197 I N 0.095 120.733 120.570 0.114 0.000 2.778 197 I HA 0.493 4.663 4.170 -0.000 0.000 0.285 197 I C 0.555 176.716 176.117 0.074 0.000 1.236 197 I CA -0.751 60.596 61.300 0.079 0.000 1.089 197 I CB 0.392 38.414 38.000 0.036 0.000 1.601 197 I HN 0.535 nan 8.210 nan 0.000 0.573 198 G N 2.673 111.524 108.800 0.084 0.000 2.716 198 G HA2 0.233 4.192 3.960 -0.000 0.000 0.251 198 G HA3 0.233 4.192 3.960 -0.000 0.000 0.251 198 G C 0.427 175.363 174.900 0.059 0.000 1.224 198 G CA -0.593 44.545 45.100 0.063 0.000 0.891 198 G HN 0.807 nan 8.290 nan 0.000 0.561 199 R N -1.234 119.296 120.500 0.050 0.000 3.651 199 R HA -0.188 4.152 4.340 -0.000 0.000 0.292 199 R C 1.360 177.687 176.300 0.045 0.000 1.161 199 R CA 0.614 56.744 56.100 0.050 0.000 0.787 199 R CB -2.320 28.020 30.300 0.066 0.000 1.249 199 R HN 1.014 nan 8.270 nan 0.000 0.476 200 T N -1.961 112.615 114.554 0.036 0.000 2.689 200 T HA -0.122 4.227 4.350 -0.000 0.000 0.400 200 T C 1.255 175.971 174.700 0.027 0.000 1.064 200 T CA 0.820 62.935 62.100 0.026 0.000 1.095 200 T CB 0.401 69.280 68.868 0.017 0.000 1.149 200 T HN 0.540 nan 8.240 nan 0.000 0.522 201 K N -1.315 119.096 120.400 0.019 0.000 2.360 201 K HA 0.269 4.589 4.320 -0.000 0.000 0.196 201 K C -0.196 176.417 176.600 0.023 0.000 1.049 201 K CA -0.280 56.022 56.287 0.024 0.000 1.049 201 K CB 0.617 33.128 32.500 0.018 0.000 0.881 201 K HN 0.592 nan 8.250 nan 0.000 0.542 202 T N 0.311 114.874 114.554 0.016 0.000 2.894 202 T HA 0.186 4.536 4.350 -0.000 0.000 0.309 202 T C 0.464 175.172 174.700 0.013 0.000 1.208 202 T CA -0.810 61.299 62.100 0.015 0.000 1.016 202 T CB 1.784 70.659 68.868 0.012 0.000 1.192 202 T HN 0.030 nan 8.240 nan 0.000 0.491 203 L N 1.500 122.731 121.223 0.012 0.000 2.089 203 L HA -0.008 4.332 4.340 -0.000 0.000 0.213 203 L C 0.991 177.867 176.870 0.009 0.000 1.079 203 L CA 1.646 56.492 54.840 0.010 0.000 0.758 203 L CB 0.047 42.111 42.059 0.008 0.000 0.891 203 L HN 0.464 nan 8.230 nan 0.000 0.433 204 V N 0.128 120.047 119.914 0.009 0.000 2.239 204 V HA 0.226 4.346 4.120 -0.000 0.000 0.267 204 V C 0.189 176.285 176.094 0.005 0.000 1.056 204 V CA -0.520 61.784 62.300 0.007 0.000 0.830 204 V CB 0.996 32.823 31.823 0.008 0.000 1.090 204 V HN 0.176 nan 8.190 nan 0.000 0.459 205 S N 4.173 119.875 115.700 0.003 0.000 2.898 205 S HA -0.046 4.424 4.470 -0.000 0.000 0.324 205 S C 1.618 176.212 174.600 -0.009 0.000 1.171 205 S CA 1.062 59.260 58.200 -0.004 0.000 1.288 205 S CB 0.318 63.517 63.200 -0.002 0.000 1.490 205 S HN 1.001 nan 8.310 nan 0.000 0.570 206 T N 2.049 116.596 114.554 -0.010 0.000 3.052 206 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 206 T C 1.497 176.183 174.700 -0.023 0.000 1.147 206 T CA 1.261 63.356 62.100 -0.009 0.000 1.089 206 T CB -0.140 68.728 68.868 0.000 0.000 0.875 206 T HN 0.625 nan 8.240 nan 0.000 0.541 207 A N -0.667 122.128 122.820 -0.042 0.000 2.140 207 A HA 0.696 5.016 4.320 -0.000 0.000 0.209 207 A C 1.324 178.878 177.584 -0.051 0.000 1.181 207 A CA 0.722 52.720 52.037 -0.064 0.000 0.824 207 A CB -0.008 18.927 19.000 -0.108 0.000 0.879 207 A HN 0.955 nan 8.150 nan 0.000 0.480 208 G N -2.454 106.325 108.800 -0.035 0.000 2.325 208 G HA2 0.258 4.218 3.960 -0.000 0.000 0.285 208 G HA3 0.258 4.218 3.960 -0.000 0.000 0.285 208 G C -0.289 174.600 174.900 -0.018 0.000 1.303 208 G CA -0.089 44.994 45.100 -0.029 0.000 0.970 208 G HN 0.676 nan 8.290 nan 0.000 0.490 209 V N 0.744 120.647 119.914 -0.018 0.000 3.372 209 V HA 0.452 4.571 4.120 -0.000 0.000 0.304 209 V C -0.014 176.067 176.094 -0.022 0.000 1.530 209 V CA 1.160 63.463 62.300 0.004 0.000 1.080 209 V CB 0.217 32.056 31.823 0.026 0.000 0.929 209 V HN 1.163 nan 8.190 nan 0.000 0.455 210 E N -0.258 119.901 120.200 -0.068 0.000 2.419 210 E HA 0.423 4.773 4.350 -0.000 0.000 0.285 210 E C -2.013 174.522 176.600 -0.109 0.000 1.079 210 E CA -0.983 55.335 56.400 -0.138 0.000 0.864 210 E CB 1.700 31.228 29.700 -0.286 0.000 1.216 210 E HN -0.012 nan 8.360 nan 0.000 0.428 211 K N 1.075 121.414 120.400 -0.102 0.000 2.378 211 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 211 K C -1.105 175.451 176.600 -0.074 0.000 0.931 211 K CA -0.759 55.480 56.287 -0.079 0.000 0.794 211 K CB 2.321 34.780 32.500 -0.068 0.000 1.181 211 K HN 0.627 nan 8.250 nan 0.000 0.425 212 A N 4.272 127.055 122.820 -0.062 0.000 2.292 212 A HA 0.548 4.868 4.320 -0.000 0.000 0.319 212 A C -0.093 177.476 177.584 -0.026 0.000 1.206 212 A CA -0.727 51.283 52.037 -0.044 0.000 0.835 212 A CB 0.354 19.331 19.000 -0.039 0.000 1.164 212 A HN 0.637 nan 8.150 nan 0.000 0.505 213 L N 2.478 123.696 121.223 -0.008 0.000 2.350 213 L HA 0.340 4.680 4.340 -0.000 0.000 0.275 213 L C 1.346 178.230 176.870 0.023 0.000 1.099 213 L CA -0.443 54.403 54.840 0.009 0.000 0.808 213 L CB 1.369 43.445 42.059 0.028 0.000 1.149 213 L HN 0.932 nan 8.230 nan 0.000 0.442 214 S N 2.590 118.312 115.700 0.036 0.000 2.592 214 S HA 0.067 4.537 4.470 -0.000 0.000 0.256 214 S C 1.267 175.902 174.600 0.058 0.000 1.369 214 S CA -0.279 57.952 58.200 0.051 0.000 0.984 214 S CB 0.501 63.749 63.200 0.080 0.000 0.919 214 S HN 0.575 nan 8.310 nan 0.000 0.576 215 L N 1.479 122.736 121.223 0.057 0.000 2.017 215 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 215 L C 2.892 179.804 176.870 0.070 0.000 1.073 215 L CA 1.665 56.538 54.840 0.055 0.000 0.745 215 L CB -1.510 40.577 42.059 0.046 0.000 0.894 215 L HN 0.964 nan 8.230 nan 0.000 0.432 216 G N -0.451 108.401 108.800 0.087 0.000 2.408 216 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 216 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 216 G C 1.519 176.502 174.900 0.139 0.000 1.150 216 G CA 0.697 45.859 45.100 0.103 0.000 0.776 216 G HN 0.222 nan 8.290 nan 0.000 0.542 217 V N 1.017 121.030 119.914 0.164 0.000 2.913 217 V HA -0.109 4.010 4.120 -0.000 0.000 0.260 217 V C 2.895 179.071 176.094 0.136 0.000 1.098 217 V CA 1.996 64.407 62.300 0.186 0.000 1.121 217 V CB -0.621 31.285 31.823 0.137 0.000 0.714 217 V HN 0.331 nan 8.190 nan 0.000 0.487 218 T N -0.560 114.056 114.554 0.104 0.000 2.809 218 T HA -0.134 4.216 4.350 -0.000 0.000 0.260 218 T C 1.980 176.735 174.700 0.091 0.000 1.039 218 T CA 1.278 63.429 62.100 0.086 0.000 1.141 218 T CB -0.108 68.798 68.868 0.063 0.000 0.869 218 T HN 0.383 nan 8.240 nan 0.000 0.437 219 K N 0.712 121.163 120.400 0.085 0.000 2.074 219 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 219 K C 2.127 178.787 176.600 0.101 0.000 1.048 219 K CA 0.996 57.330 56.287 0.078 0.000 0.926 219 K CB -0.227 32.313 32.500 0.066 0.000 0.713 219 K HN 0.180 nan 8.250 nan 0.000 0.444 220 L N 0.600 121.897 121.223 0.123 0.000 2.131 220 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 220 L C 2.116 179.095 176.870 0.182 0.000 1.092 220 L CA 1.367 56.298 54.840 0.152 0.000 0.759 220 L CB -0.402 41.771 42.059 0.189 0.000 0.903 220 L HN 0.130 nan 8.230 nan 0.000 0.435 221 V N -1.539 118.477 119.914 0.171 0.000 2.992 221 V HA -0.082 4.038 4.120 -0.000 0.000 0.250 221 V C 2.229 178.433 176.094 0.183 0.000 1.090 221 V CA 0.631 63.051 62.300 0.200 0.000 1.101 221 V CB 0.003 31.917 31.823 0.152 0.000 0.743 221 V HN 0.311 nan 8.190 nan 0.000 0.468 222 E N 0.774 121.047 120.200 0.122 0.000 2.152 222 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 222 E C 2.304 178.953 176.600 0.080 0.000 0.983 222 E CA 0.731 57.176 56.400 0.077 0.000 0.818 222 E CB -0.019 29.714 29.700 0.054 0.000 0.758 222 E HN 0.471 nan 8.360 nan 0.000 0.467 223 R N -0.185 120.388 120.500 0.121 0.000 2.307 223 R HA -0.081 4.258 4.340 -0.000 0.000 0.199 223 R C 1.785 178.201 176.300 0.194 0.000 1.000 223 R CA 0.828 57.001 56.100 0.122 0.000 1.023 223 R CB -0.182 30.190 30.300 0.120 0.000 0.908 223 R HN 0.438 nan 8.270 nan 0.000 0.473 224 W N -0.141 121.180 121.300 0.035 0.000 2.762 224 W HA 0.050 4.710 4.660 -0.000 0.000 0.265 224 W C 0.933 177.456 176.519 0.006 0.000 1.263 224 W CA -0.031 57.337 57.345 0.038 0.000 1.411 224 W CB 0.071 29.570 29.460 0.065 0.000 1.065 224 W HN 0.018 nan 8.180 nan 0.000 0.609 225 I N 2.040 122.502 120.570 -0.180 0.000 2.315 225 I HA -0.254 3.915 4.170 -0.000 0.000 0.248 225 I C 2.349 178.292 176.117 -0.290 0.000 1.117 225 I CA 1.955 63.047 61.300 -0.347 0.000 1.404 225 I CB -0.159 37.758 38.000 -0.139 0.000 1.071 225 I HN -0.025 nan 8.210 nan 0.000 0.419 226 S N -1.239 114.369 115.700 -0.154 0.000 2.622 226 S HA 0.125 4.594 4.470 -0.000 0.000 0.236 226 S C 0.866 175.401 174.600 -0.109 0.000 0.956 226 S CA -0.164 57.966 58.200 -0.116 0.000 0.971 226 S CB 0.700 63.868 63.200 -0.052 0.000 0.782 226 S HN 0.216 nan 8.310 nan 0.000 0.468 227 V N 0.958 120.773 119.914 -0.165 0.000 3.426 227 V HA 0.202 4.322 4.120 -0.000 0.000 0.279 227 V C 1.746 177.728 176.094 -0.186 0.000 1.544 227 V CA 0.968 63.211 62.300 -0.095 0.000 1.017 227 V CB 0.698 32.539 31.823 0.031 0.000 0.821 227 V HN 0.691 nan 8.190 nan 0.000 0.432 228 S N -0.381 115.046 115.700 -0.456 0.000 2.527 228 S HA 0.352 4.822 4.470 -0.000 0.000 0.227 228 S C 1.360 175.728 174.600 -0.386 0.000 1.059 228 S CA 0.675 58.513 58.200 -0.604 0.000 0.919 228 S CB 0.663 62.896 63.200 -1.613 0.000 0.805 228 S HN 1.677 nan 8.310 nan 0.000 0.500 229 G N 1.328 109.908 108.800 -0.367 0.000 2.587 229 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.274 229 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.274 229 G C 0.298 175.060 174.900 -0.230 0.000 1.046 229 G CA 0.091 45.051 45.100 -0.234 0.000 1.308 229 G HN 1.379 nan 8.290 nan 0.000 0.529 230 V N -1.894 117.862 119.914 -0.264 0.000 3.605 230 V HA 0.625 4.745 4.120 -0.000 0.000 0.284 230 V C 2.322 178.338 176.094 -0.130 0.000 1.386 230 V CA 1.444 63.631 62.300 -0.188 0.000 1.053 230 V CB 0.154 31.851 31.823 -0.209 0.000 0.857 230 V HN 1.474 nan 8.190 nan 0.000 0.436 231 A N 0.882 123.623 122.820 -0.132 0.000 2.014 231 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 231 A C 1.691 179.230 177.584 -0.075 0.000 1.163 231 A CA 1.712 53.693 52.037 -0.093 0.000 0.652 231 A CB -0.705 18.243 19.000 -0.087 0.000 0.808 231 A HN 0.490 nan 8.150 nan 0.000 0.449 232 D N 0.103 120.457 120.400 -0.077 0.000 2.244 232 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 232 D C 0.387 176.655 176.300 -0.054 0.000 1.006 232 D CA 1.890 55.853 54.000 -0.061 0.000 0.888 232 D CB 0.055 40.820 40.800 -0.059 0.000 0.912 232 D HN 0.464 nan 8.370 nan 0.000 0.452 233 D N -2.557 117.807 120.400 -0.060 0.000 2.479 233 D HA 0.135 4.775 4.640 -0.000 0.000 0.246 233 D C -2.160 174.100 176.300 -0.067 0.000 1.336 233 D CA -2.000 51.965 54.000 -0.059 0.000 0.967 233 D CB 1.735 42.500 40.800 -0.058 0.000 1.275 233 D HN -0.222 nan 8.370 nan 0.000 0.577 234 P HA -0.139 nan 4.420 nan 0.000 0.217 234 P C 1.057 178.309 177.300 -0.079 0.000 1.151 234 P CA 0.877 63.940 63.100 -0.061 0.000 0.849 234 P CB 0.333 32.003 31.700 -0.051 0.000 0.787 235 N N -1.175 117.467 118.700 -0.097 0.000 2.573 235 N HA -0.052 4.688 4.740 -0.000 0.000 0.187 235 N C 0.384 175.756 175.510 -0.230 0.000 1.107 235 N CA 0.589 53.553 53.050 -0.144 0.000 0.918 235 N CB -0.746 37.662 38.487 -0.132 0.000 0.966 235 N HN 0.181 nan 8.380 nan 0.000 0.448 236 N N 0.524 119.125 118.700 -0.165 0.000 2.441 236 N HA -0.033 4.707 4.740 -0.000 0.000 0.251 236 N C -0.398 175.034 175.510 -0.129 0.000 1.242 236 N CA 0.261 53.219 53.050 -0.153 0.000 0.898 236 N CB 0.238 38.684 38.487 -0.068 0.000 1.100 236 N HN 0.122 nan 8.380 nan 0.000 0.443 237 Y N 1.560 121.881 120.300 0.036 0.000 2.411 237 Y HA 0.005 4.555 4.550 -0.000 0.000 0.333 237 Y C 1.822 177.752 175.900 0.051 0.000 1.186 237 Y CA -0.504 57.633 58.100 0.062 0.000 1.381 237 Y CB 0.911 39.429 38.460 0.098 0.000 1.273 237 Y HN 0.459 nan 8.280 nan 0.000 0.546 238 L N 2.567 123.919 121.223 0.215 0.000 2.042 238 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 238 L C -0.067 176.802 176.870 -0.003 0.000 1.076 238 L CA 1.512 56.350 54.840 -0.004 0.000 0.749 238 L CB -0.012 41.944 42.059 -0.172 0.000 0.893 238 L HN 0.475 nan 8.230 nan 0.000 0.432 239 F N -1.429 118.732 119.950 0.352 0.000 2.483 239 F HA 0.415 4.941 4.527 -0.000 0.000 0.329 239 F C 0.467 176.435 175.800 0.280 0.000 1.064 239 F CA -0.777 57.416 58.000 0.321 0.000 0.986 239 F CB 1.336 40.385 39.000 0.082 0.000 1.218 239 F HN 0.103 nan 8.300 nan 0.000 0.484 240 C N -0.481 119.118 119.300 0.499 0.000 3.295 240 C HA 0.639 5.099 4.460 -0.000 0.000 0.341 240 C C -0.564 174.573 174.990 0.245 0.000 1.418 240 C CA -1.771 57.444 59.018 0.327 0.000 1.240 240 C CB 1.365 29.303 27.740 0.329 0.000 1.562 240 C HN 0.942 nan 8.230 nan 0.000 0.457 241 R N 0.363 120.961 120.500 0.163 0.000 2.822 241 R HA 0.673 5.013 4.340 -0.000 0.000 0.277 241 R C -0.890 175.500 176.300 0.150 0.000 1.102 241 R CA -0.368 55.797 56.100 0.109 0.000 1.207 241 R CB 0.136 30.483 30.300 0.078 0.000 1.139 241 R HN 0.616 nan 8.270 nan 0.000 0.557 242 V N 0.897 120.872 119.914 0.102 0.000 2.737 242 V HA 0.225 4.345 4.120 -0.000 0.000 0.298 242 V C -0.777 175.357 176.094 0.068 0.000 1.163 242 V CA -0.671 61.697 62.300 0.115 0.000 0.925 242 V CB 1.992 33.892 31.823 0.129 0.000 1.037 242 V HN 0.675 nan 8.190 nan 0.000 0.433 243 R N 2.480 123.018 120.500 0.063 0.000 2.549 243 R HA 0.473 4.812 4.340 -0.000 0.000 0.259 243 R C 1.270 177.592 176.300 0.037 0.000 1.095 243 R CA -0.672 55.454 56.100 0.043 0.000 1.148 243 R CB 0.623 30.947 30.300 0.039 0.000 1.181 243 R HN 0.606 nan 8.270 nan 0.000 0.571 244 K N 0.835 121.252 120.400 0.028 0.000 2.169 244 K HA -0.293 4.027 4.320 -0.000 0.000 0.213 244 K C 0.973 177.589 176.600 0.027 0.000 1.050 244 K CA 2.502 58.803 56.287 0.024 0.000 0.935 244 K CB -0.229 32.283 32.500 0.020 0.000 0.722 244 K HN 0.593 nan 8.250 nan 0.000 0.468 245 N N -1.098 117.620 118.700 0.030 0.000 2.362 245 N HA 0.068 4.808 4.740 -0.000 0.000 0.204 245 N C 0.551 176.084 175.510 0.039 0.000 1.166 245 N CA 0.668 53.737 53.050 0.031 0.000 0.831 245 N CB 0.589 39.093 38.487 0.028 0.000 1.008 245 N HN 0.240 nan 8.380 nan 0.000 0.472 246 G N -0.874 107.955 108.800 0.048 0.000 2.203 246 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 246 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 246 G C -0.393 174.553 174.900 0.076 0.000 1.012 246 G CA 0.514 45.652 45.100 0.063 0.000 0.749 246 G HN 0.450 nan 8.290 nan 0.000 0.512 247 V N 0.493 120.450 119.914 0.071 0.000 2.417 247 V HA 0.788 4.908 4.120 -0.000 0.000 0.291 247 V C 0.908 177.058 176.094 0.093 0.000 1.024 247 V CA -0.106 62.236 62.300 0.070 0.000 0.861 247 V CB 1.331 33.180 31.823 0.044 0.000 0.985 247 V HN 1.269 nan 8.190 nan 0.000 0.436 248 A N 5.034 127.913 122.820 0.098 0.000 2.429 248 A HA 0.681 5.001 4.320 -0.000 0.000 0.242 248 A C 0.462 178.092 177.584 0.076 0.000 1.088 248 A CA 0.428 52.536 52.037 0.118 0.000 0.784 248 A CB 0.430 19.427 19.000 -0.004 0.000 1.038 248 A HN 2.018 nan 8.150 nan 0.000 0.501 249 A N 2.062 124.942 122.820 0.099 0.000 3.158 249 A HA 0.591 4.911 4.320 -0.000 0.000 0.302 249 A C -2.685 174.950 177.584 0.083 0.000 1.162 249 A CA -0.963 51.118 52.037 0.073 0.000 0.824 249 A CB -0.062 18.985 19.000 0.078 0.000 1.322 249 A HN 0.590 nan 8.150 nan 0.000 0.510 250 P HA 0.369 nan 4.420 nan 0.000 0.269 250 P C 0.297 177.634 177.300 0.063 0.000 1.217 250 P CA 0.395 63.527 63.100 0.052 0.000 0.783 250 P CB 0.927 32.621 31.700 -0.009 0.000 0.898 251 S N 0.033 115.783 115.700 0.083 0.000 2.643 251 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 251 S C -1.058 173.558 174.600 0.025 0.000 1.166 251 S CA 0.001 58.247 58.200 0.076 0.000 0.815 251 S CB 0.916 64.196 63.200 0.133 0.000 1.139 251 S HN 0.344 nan 8.310 nan 0.000 0.472 252 A N 0.486 123.288 122.820 -0.029 0.000 2.674 252 A HA 0.406 4.726 4.320 -0.000 0.000 0.274 252 A C 0.880 178.386 177.584 -0.130 0.000 1.065 252 A CA 0.804 52.712 52.037 -0.216 0.000 0.978 252 A CB -0.294 18.596 19.000 -0.184 0.000 1.242 252 A HN 1.259 nan 8.150 nan 0.000 0.583 253 T N -4.133 110.456 114.554 0.057 0.000 2.980 253 T HA 0.319 4.669 4.350 -0.000 0.000 0.252 253 T C 0.645 175.482 174.700 0.229 0.000 0.962 253 T CA 0.726 62.896 62.100 0.118 0.000 0.932 253 T CB 0.094 69.001 68.868 0.065 0.000 1.188 253 T HN 0.487 nan 8.240 nan 0.000 0.500 254 S N 2.531 118.390 115.700 0.264 0.000 2.530 254 S HA 0.467 4.937 4.470 -0.000 0.000 0.322 254 S C -0.413 174.312 174.600 0.207 0.000 1.085 254 S CA -0.809 57.515 58.200 0.206 0.000 1.096 254 S CB 0.857 64.131 63.200 0.124 0.000 0.988 254 S HN 0.589 nan 8.310 nan 0.000 0.466 255 Q N 4.048 123.839 119.800 -0.015 0.000 2.212 255 Q HA 0.522 4.862 4.340 -0.000 0.000 0.238 255 Q C -0.315 175.621 176.000 -0.107 0.000 0.955 255 Q CA -0.948 54.670 55.803 -0.308 0.000 0.906 255 Q CB 0.851 29.175 28.738 -0.689 0.000 1.215 255 Q HN 0.619 nan 8.270 nan 0.000 0.478 256 L N 2.478 123.650 121.223 -0.085 0.000 2.453 256 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 256 L C 0.391 177.220 176.870 -0.069 0.000 1.182 256 L CA -0.069 54.743 54.840 -0.047 0.000 0.858 256 L CB 1.036 43.070 42.059 -0.042 0.000 1.120 256 L HN 0.987 nan 8.230 nan 0.000 0.474 257 S N 1.114 116.782 115.700 -0.053 0.000 2.589 257 S HA 0.026 4.496 4.470 -0.000 0.000 0.265 257 S C 1.221 175.791 174.600 -0.049 0.000 1.342 257 S CA -0.110 58.067 58.200 -0.038 0.000 1.005 257 S CB 1.160 64.348 63.200 -0.021 0.000 0.909 257 S HN 0.761 nan 8.310 nan 0.000 0.555 258 T N -0.408 114.138 114.554 -0.013 0.000 2.904 258 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 258 T C 1.767 176.461 174.700 -0.011 0.000 1.059 258 T CA 0.846 62.946 62.100 0.000 0.000 1.137 258 T CB -0.395 68.498 68.868 0.041 0.000 0.879 258 T HN 0.610 nan 8.240 nan 0.000 0.467 259 R N 2.310 122.804 120.500 -0.009 0.000 2.103 259 R HA 0.043 4.383 4.340 -0.000 0.000 0.242 259 R C 2.502 178.776 176.300 -0.043 0.000 1.142 259 R CA 1.783 57.874 56.100 -0.014 0.000 0.960 259 R CB -1.142 29.153 30.300 -0.009 0.000 0.858 259 R HN 0.486 nan 8.270 nan 0.000 0.439 260 A N 0.115 122.888 122.820 -0.078 0.000 1.929 260 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 260 A C 2.220 179.663 177.584 -0.235 0.000 1.176 260 A CA 1.322 53.279 52.037 -0.133 0.000 0.628 260 A CB -0.489 18.428 19.000 -0.138 0.000 0.816 260 A HN 0.335 nan 8.150 nan 0.000 0.444 261 L N -0.587 120.465 121.223 -0.285 0.000 2.017 261 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 261 L C 2.395 179.158 176.870 -0.178 0.000 1.073 261 L CA 1.629 56.160 54.840 -0.515 0.000 0.745 261 L CB -0.866 40.936 42.059 -0.428 0.000 0.894 261 L HN 0.440 nan 8.230 nan 0.000 0.432 262 E N 0.303 120.512 120.200 0.016 0.000 2.331 262 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 262 E C 2.136 178.795 176.600 0.099 0.000 1.008 262 E CA 0.841 57.325 56.400 0.140 0.000 0.843 262 E CB -0.211 29.532 29.700 0.072 0.000 0.761 262 E HN 0.599 nan 8.360 nan 0.000 0.507 263 G N 0.965 109.757 108.800 -0.013 0.000 2.453 263 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 263 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 263 G C 1.550 176.437 174.900 -0.021 0.000 1.147 263 G CA 0.040 45.130 45.100 -0.015 0.000 0.802 263 G HN 0.118 nan 8.290 nan 0.000 0.535 264 I N -0.241 120.242 120.570 -0.146 0.000 2.286 264 I HA -0.091 4.079 4.170 -0.000 0.000 0.248 264 I C 2.322 178.435 176.117 -0.006 0.000 1.115 264 I CA 0.774 61.957 61.300 -0.194 0.000 1.392 264 I CB -0.256 37.425 38.000 -0.531 0.000 1.065 264 I HN 0.015 nan 8.210 nan 0.000 0.418 265 F N 1.179 121.157 119.950 0.046 0.000 2.163 265 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 265 F C 2.622 178.580 175.800 0.262 0.000 1.094 265 F CA 1.511 59.613 58.000 0.170 0.000 1.290 265 F CB -0.460 38.625 39.000 0.142 0.000 1.017 265 F HN 0.066 nan 8.300 nan 0.000 0.483 266 E N -0.050 120.351 120.200 0.335 0.000 2.051 266 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 266 E C 2.330 179.050 176.600 0.201 0.000 0.991 266 E CA 1.098 57.618 56.400 0.201 0.000 0.799 266 E CB -0.174 29.584 29.700 0.095 0.000 0.748 266 E HN 0.299 nan 8.360 nan 0.000 0.449 267 A N 0.052 122.969 122.820 0.161 0.000 1.930 267 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 267 A C 2.320 180.018 177.584 0.190 0.000 1.175 267 A CA 1.778 53.893 52.037 0.131 0.000 0.627 267 A CB -0.745 18.296 19.000 0.069 0.000 0.815 267 A HN 0.289 nan 8.150 nan 0.000 0.443 268 T N -1.219 113.500 114.554 0.275 0.000 3.007 268 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 268 T C 1.729 176.727 174.700 0.496 0.000 1.107 268 T CA 1.363 63.686 62.100 0.372 0.000 1.118 268 T CB -0.336 68.778 68.868 0.410 0.000 0.889 268 T HN 0.679 nan 8.240 nan 0.000 0.506 269 H N 0.891 120.128 119.070 0.279 0.000 2.486 269 H HA 0.223 4.779 4.556 -0.000 0.000 0.287 269 H C 2.447 177.770 175.328 -0.008 0.000 1.010 269 H CA 0.684 56.660 56.048 -0.121 0.000 1.324 269 H CB 0.093 29.552 29.762 -0.505 0.000 1.446 269 H HN 0.217 nan 8.280 nan 0.000 0.537 270 R N 0.313 120.917 120.500 0.173 0.000 2.120 270 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 270 R C 2.433 178.757 176.300 0.039 0.000 1.123 270 R CA 1.121 57.286 56.100 0.108 0.000 0.975 270 R CB -0.138 30.220 30.300 0.096 0.000 0.866 270 R HN 0.268 nan 8.270 nan 0.000 0.446 271 L N 0.642 121.897 121.223 0.053 0.000 1.994 271 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 271 L C 1.999 178.844 176.870 -0.042 0.000 1.071 271 L CA 1.779 56.633 54.840 0.025 0.000 0.745 271 L CB -0.173 41.925 42.059 0.066 0.000 0.892 271 L HN 0.198 nan 8.230 nan 0.000 0.431 272 I N -2.064 118.460 120.570 -0.076 0.000 2.277 272 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 272 I C 1.556 177.376 176.117 -0.495 0.000 1.094 272 I CA 1.156 62.297 61.300 -0.265 0.000 1.393 272 I CB -0.244 37.587 38.000 -0.282 0.000 1.078 272 I HN 0.199 nan 8.210 nan 0.000 0.417 273 Y N 1.022 121.123 120.300 -0.332 0.000 2.457 273 Y HA 0.390 4.940 4.550 -0.000 0.000 0.263 273 Y C 1.304 177.102 175.900 -0.169 0.000 1.164 273 Y CA 0.282 58.193 58.100 -0.315 0.000 1.274 273 Y CB -0.067 38.031 38.460 -0.602 0.000 1.097 273 Y HN 0.231 nan 8.280 nan 0.000 0.523 274 G N 0.545 109.328 108.800 -0.029 0.000 2.757 274 G HA2 0.032 3.992 3.960 -0.000 0.000 0.638 274 G HA3 0.032 3.992 3.960 -0.000 0.000 0.638 274 G C -0.064 174.865 174.900 0.048 0.000 1.344 274 G CA -0.980 44.125 45.100 0.007 0.000 0.855 274 G HN 0.567 nan 8.290 nan 0.000 0.537 275 A N 0.174 123.014 122.820 0.035 0.000 2.583 275 A HA 0.433 4.753 4.320 -0.000 0.000 0.231 275 A C 0.980 178.592 177.584 0.047 0.000 1.065 275 A CA 1.590 53.650 52.037 0.037 0.000 0.760 275 A CB 0.157 19.170 19.000 0.022 0.000 1.001 275 A HN 1.215 nan 8.150 nan 0.000 0.509 276 K N 0.922 121.344 120.400 0.036 0.000 2.249 276 K HA 0.118 4.437 4.320 -0.000 0.000 0.280 276 K C -0.008 176.598 176.600 0.011 0.000 1.033 276 K CA -0.438 55.862 56.287 0.023 0.000 0.946 276 K CB 0.409 32.908 32.500 -0.002 0.000 1.005 276 K HN 0.847 nan 8.250 nan 0.000 0.469 277 D N 2.113 122.519 120.400 0.008 0.000 2.505 277 D HA -0.167 4.473 4.640 -0.000 0.000 0.229 277 D C 0.400 176.699 176.300 -0.001 0.000 1.215 277 D CA 0.774 54.776 54.000 0.004 0.000 0.880 277 D CB 0.633 41.433 40.800 -0.001 0.000 1.228 277 D HN 0.532 nan 8.370 nan 0.000 0.497 278 D N -0.050 120.350 120.400 -0.000 0.000 2.349 278 D HA -0.026 4.614 4.640 -0.000 0.000 0.215 278 D C 0.675 176.972 176.300 -0.004 0.000 1.016 278 D CA 0.186 54.185 54.000 -0.002 0.000 0.870 278 D CB 0.244 41.044 40.800 0.001 0.000 0.917 278 D HN 0.443 nan 8.370 nan 0.000 0.524 279 S N -1.184 114.513 115.700 -0.006 0.000 2.502 279 S HA 0.292 4.761 4.470 -0.000 0.000 0.251 279 S C 1.315 175.908 174.600 -0.011 0.000 1.254 279 S CA 0.094 58.290 58.200 -0.007 0.000 0.989 279 S CB 0.596 63.792 63.200 -0.006 0.000 1.015 279 S HN 0.047 nan 8.310 nan 0.000 0.529 280 G N -0.874 107.918 108.800 -0.013 0.000 3.695 280 G HA2 0.251 4.211 3.960 -0.000 0.000 0.277 280 G HA3 0.251 4.211 3.960 -0.000 0.000 0.277 280 G C -0.051 174.835 174.900 -0.024 0.000 1.001 280 G CA -0.498 44.591 45.100 -0.019 0.000 0.837 280 G HN 0.597 nan 8.290 nan 0.000 0.492 281 Q N 0.559 120.349 119.800 -0.017 0.000 2.414 281 Q HA 0.190 4.530 4.340 -0.000 0.000 0.288 281 Q C 0.133 176.118 176.000 -0.025 0.000 1.086 281 Q CA 0.528 56.325 55.803 -0.009 0.000 0.943 281 Q CB 0.973 29.713 28.738 0.002 0.000 1.282 281 Q HN 0.239 nan 8.270 nan 0.000 0.438 282 R N 0.362 120.858 120.500 -0.007 0.000 2.549 282 R HA 0.198 4.538 4.340 -0.000 0.000 0.267 282 R C -0.744 175.571 176.300 0.026 0.000 1.045 282 R CA -0.541 55.505 56.100 -0.090 0.000 1.115 282 R CB 0.539 30.757 30.300 -0.138 0.000 1.121 282 R HN 0.611 nan 8.270 nan 0.000 0.543 283 Y N -0.014 120.247 120.300 -0.066 0.000 3.125 283 Y HA -0.231 4.319 4.550 -0.000 0.000 0.200 283 Y C 0.492 176.322 175.900 -0.116 0.000 1.373 283 Y CA -0.058 57.993 58.100 -0.082 0.000 1.180 283 Y CB -1.520 36.904 38.460 -0.060 0.000 1.381 283 Y HN 0.564 nan 8.280 nan 0.000 0.501 284 L N -0.966 120.214 121.223 -0.072 0.000 2.607 284 L HA 0.525 4.865 4.340 -0.000 0.000 0.228 284 L C 1.191 177.862 176.870 -0.331 0.000 1.123 284 L CA 0.714 55.477 54.840 -0.129 0.000 0.890 284 L CB 0.259 42.262 42.059 -0.094 0.000 1.103 284 L HN 0.456 nan 8.230 nan 0.000 0.468 285 A N -1.769 120.798 122.820 -0.421 0.000 2.612 285 A HA 0.491 4.811 4.320 -0.000 0.000 0.293 285 A C -1.553 175.798 177.584 -0.390 0.000 1.075 285 A CA -0.630 50.873 52.037 -0.890 0.000 0.680 285 A CB 0.641 19.216 19.000 -0.709 0.000 1.279 285 A HN 0.041 nan 8.150 nan 0.000 0.411 286 W N 1.650 122.786 121.300 -0.274 0.000 2.377 286 W HA 0.344 5.004 4.660 -0.000 0.000 0.341 286 W C 0.827 177.213 176.519 -0.221 0.000 1.240 286 W CA 0.755 58.013 57.345 -0.146 0.000 1.311 286 W CB -0.172 29.316 29.460 0.046 0.000 1.175 286 W HN 0.940 nan 8.180 nan 0.000 0.571 287 S N 0.370 115.980 115.700 -0.150 0.000 2.900 287 S HA 0.668 5.138 4.470 -0.000 0.000 0.320 287 S C 0.963 175.280 174.600 -0.473 0.000 1.130 287 S CA -0.286 57.803 58.200 -0.185 0.000 0.863 287 S CB 1.157 64.320 63.200 -0.063 0.000 1.295 287 S HN 0.492 nan 8.310 nan 0.000 0.596 288 G N -0.803 107.932 108.800 -0.108 0.000 2.498 288 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 288 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 288 G C 0.961 175.816 174.900 -0.075 0.000 1.119 288 G CA 0.551 45.649 45.100 -0.003 0.000 0.766 288 G HN 0.805 nan 8.290 nan 0.000 0.552 289 H N -0.261 118.721 119.070 -0.147 0.000 2.622 289 H HA 0.141 4.696 4.556 -0.000 0.000 0.269 289 H C 2.404 177.637 175.328 -0.157 0.000 0.977 289 H CA 0.456 56.452 56.048 -0.087 0.000 1.179 289 H CB 0.661 30.426 29.762 0.007 0.000 1.458 289 H HN 0.314 nan 8.280 nan 0.000 0.531 290 S N 0.992 116.560 115.700 -0.220 0.000 2.380 290 S HA -0.235 4.234 4.470 -0.000 0.000 0.229 290 S C 2.414 176.968 174.600 -0.076 0.000 1.043 290 S CA 1.222 59.317 58.200 -0.176 0.000 1.038 290 S CB -0.159 62.858 63.200 -0.305 0.000 0.872 290 S HN 0.515 nan 8.310 nan 0.000 0.456 291 A N 1.861 124.626 122.820 -0.092 0.000 1.873 291 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 291 A C 2.184 179.780 177.584 0.020 0.000 1.186 291 A CA 1.268 53.373 52.037 0.113 0.000 0.616 291 A CB -0.508 18.566 19.000 0.122 0.000 0.823 291 A HN 0.417 nan 8.150 nan 0.000 0.442 292 R N -0.582 119.874 120.500 -0.072 0.000 2.094 292 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 292 R C 2.049 178.416 176.300 0.112 0.000 1.137 292 R CA 1.706 57.811 56.100 0.008 0.000 0.943 292 R CB -0.760 29.499 30.300 -0.067 0.000 0.850 292 R HN 0.385 nan 8.270 nan 0.000 0.433 293 V N 0.302 120.168 119.914 -0.080 0.000 2.295 293 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 293 V C 2.388 178.417 176.094 -0.108 0.000 1.049 293 V CA 2.144 64.241 62.300 -0.338 0.000 1.024 293 V CB -1.084 30.430 31.823 -0.516 0.000 0.648 293 V HN 0.589 nan 8.190 nan 0.000 0.447 294 G N -0.204 108.594 108.800 -0.003 0.000 2.552 294 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.216 294 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.216 294 G C 1.829 176.788 174.900 0.099 0.000 1.240 294 G CA 1.287 46.435 45.100 0.081 0.000 0.796 294 G HN 0.618 nan 8.290 nan 0.000 0.568 295 A N 1.150 124.005 122.820 0.059 0.000 1.971 295 A HA -0.003 4.317 4.320 -0.000 0.000 0.222 295 A C 2.820 180.409 177.584 0.007 0.000 1.182 295 A CA 2.938 54.905 52.037 -0.118 0.000 0.649 295 A CB -0.964 17.829 19.000 -0.344 0.000 0.818 295 A HN 1.069 nan 8.150 nan 0.000 0.458 296 A N -0.379 122.495 122.820 0.090 0.000 1.883 296 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 296 A C 2.243 179.854 177.584 0.046 0.000 1.186 296 A CA 1.718 53.815 52.037 0.099 0.000 0.624 296 A CB -0.468 18.607 19.000 0.126 0.000 0.822 296 A HN 0.610 nan 8.150 nan 0.000 0.444 297 R N -0.385 120.140 120.500 0.042 0.000 2.092 297 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 297 R C 1.645 177.968 176.300 0.038 0.000 1.119 297 R CA 1.282 57.402 56.100 0.033 0.000 0.970 297 R CB -0.393 29.924 30.300 0.028 0.000 0.864 297 R HN 0.469 nan 8.270 nan 0.000 0.440 298 D N 0.687 121.122 120.400 0.058 0.000 2.117 298 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 298 D C 1.899 178.226 176.300 0.045 0.000 0.987 298 D CA 1.382 55.424 54.000 0.069 0.000 0.829 298 D CB -0.055 40.824 40.800 0.131 0.000 0.961 298 D HN 0.219 nan 8.370 nan 0.000 0.460 299 M N 0.523 120.141 119.600 0.030 0.000 2.117 299 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 299 M C 2.322 178.633 176.300 0.017 0.000 1.065 299 M CA 1.277 56.589 55.300 0.021 0.000 1.114 299 M CB -0.086 32.526 32.600 0.020 0.000 1.361 299 M HN -0.036 nan 8.290 nan 0.000 0.408 300 A N 0.484 123.312 122.820 0.013 0.000 1.877 300 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 300 A C 2.099 179.688 177.584 0.008 0.000 1.186 300 A CA 1.623 53.662 52.037 0.004 0.000 0.620 300 A CB -0.694 18.304 19.000 -0.003 0.000 0.822 300 A HN 0.429 nan 8.150 nan 0.000 0.443 301 R N -0.669 119.840 120.500 0.015 0.000 2.200 301 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 301 R C 1.487 177.797 176.300 0.017 0.000 1.127 301 R CA 0.946 57.056 56.100 0.016 0.000 0.989 301 R CB -0.314 29.999 30.300 0.022 0.000 0.869 301 R HN 0.476 nan 8.270 nan 0.000 0.459 302 A N 0.323 123.154 122.820 0.020 0.000 2.507 302 A HA 0.343 4.663 4.320 -0.000 0.000 0.270 302 A C 0.573 178.165 177.584 0.014 0.000 1.318 302 A CA 0.242 52.291 52.037 0.019 0.000 0.924 302 A CB 0.219 19.235 19.000 0.026 0.000 1.061 302 A HN 0.300 nan 8.150 nan 0.000 0.516 303 G N -0.398 108.408 108.800 0.010 0.000 2.415 303 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.283 303 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.283 303 G C -0.426 174.478 174.900 0.007 0.000 1.014 303 G CA 0.271 45.374 45.100 0.006 0.000 1.323 303 G HN 0.948 nan 8.290 nan 0.000 0.502 304 V N 2.099 122.016 119.914 0.006 0.000 2.588 304 V HA 0.669 4.789 4.120 -0.000 0.000 0.304 304 V C 0.860 176.957 176.094 0.004 0.000 1.042 304 V CA -0.273 62.031 62.300 0.007 0.000 0.877 304 V CB 2.085 33.915 31.823 0.012 0.000 0.996 304 V HN 1.270 nan 8.190 nan 0.000 0.425 305 S N 5.239 120.941 115.700 0.004 0.000 2.552 305 S HA 0.153 4.623 4.470 -0.000 0.000 0.289 305 S C 1.314 175.915 174.600 0.002 0.000 1.304 305 S CA -0.594 57.607 58.200 0.002 0.000 1.063 305 S CB 0.459 63.661 63.200 0.003 0.000 0.848 305 S HN 0.512 nan 8.310 nan 0.000 0.499 306 I N 2.228 122.794 120.570 -0.007 0.000 2.399 306 I HA -0.080 4.090 4.170 -0.000 0.000 0.254 306 I C -0.828 175.294 176.117 0.008 0.000 1.146 306 I CA 0.632 61.925 61.300 -0.013 0.000 1.412 306 I CB -2.882 35.099 38.000 -0.030 0.000 1.076 306 I HN 0.499 nan 8.210 nan 0.000 0.432 307 P HA -0.101 nan 4.420 nan 0.000 0.215 307 P C 1.759 179.081 177.300 0.036 0.000 1.157 307 P CA 1.038 64.153 63.100 0.024 0.000 0.856 307 P CB 0.075 31.784 31.700 0.015 0.000 0.786 308 E N -0.473 119.744 120.200 0.027 0.000 2.118 308 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 308 E C 1.886 178.516 176.600 0.050 0.000 0.992 308 E CA 0.943 57.361 56.400 0.029 0.000 0.804 308 E CB -0.443 29.268 29.700 0.019 0.000 0.741 308 E HN 0.137 nan 8.360 nan 0.000 0.458 309 I N 0.148 120.753 120.570 0.059 0.000 2.133 309 I HA -0.320 3.850 4.170 -0.000 0.000 0.238 309 I C 2.532 178.773 176.117 0.206 0.000 1.074 309 I CA 1.104 62.465 61.300 0.102 0.000 1.342 309 I CB -0.235 37.800 38.000 0.059 0.000 1.053 309 I HN 0.220 nan 8.210 nan 0.000 0.404 310 M N -0.110 119.603 119.600 0.189 0.000 2.144 310 M HA -0.284 4.196 4.480 -0.000 0.000 0.260 310 M C 2.348 178.785 176.300 0.228 0.000 1.067 310 M CA 1.779 57.258 55.300 0.299 0.000 1.095 310 M CB -0.504 32.200 32.600 0.172 0.000 1.365 310 M HN 0.325 nan 8.290 nan 0.000 0.406 311 Q N 0.453 120.323 119.800 0.117 0.000 2.230 311 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 311 Q C 1.875 177.889 176.000 0.023 0.000 0.963 311 Q CA 1.526 57.362 55.803 0.054 0.000 0.866 311 Q CB -0.043 28.713 28.738 0.029 0.000 0.931 311 Q HN 0.530 nan 8.270 nan 0.000 0.452 312 A N 0.020 122.872 122.820 0.053 0.000 2.015 312 A HA -0.016 4.303 4.320 -0.000 0.000 0.219 312 A C 2.110 179.651 177.584 -0.072 0.000 1.163 312 A CA 1.542 53.581 52.037 0.003 0.000 0.646 312 A CB -0.607 18.411 19.000 0.031 0.000 0.806 312 A HN 0.522 nan 8.150 nan 0.000 0.448 313 G N -2.471 106.283 108.800 -0.075 0.000 2.608 313 G HA2 0.370 4.330 3.960 -0.000 0.000 0.210 313 G HA3 0.370 4.330 3.960 -0.000 0.000 0.210 313 G C 1.108 175.621 174.900 -0.646 0.000 1.139 313 G CA 0.660 45.411 45.100 -0.582 0.000 0.812 313 G HN 1.619 nan 8.290 nan 0.000 0.529 314 G N -1.953 106.653 108.800 -0.323 0.000 2.184 314 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.206 314 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.206 314 G C 0.455 175.256 174.900 -0.164 0.000 0.995 314 G CA -0.149 44.807 45.100 -0.240 0.000 0.651 314 G HN 0.197 nan 8.290 nan 0.000 0.511 315 W N -0.113 121.186 121.300 -0.001 0.000 1.979 315 W HA 0.531 5.190 4.660 -0.000 0.000 0.359 315 W C 1.362 177.874 176.519 -0.012 0.000 1.354 315 W CA 1.335 58.676 57.345 -0.006 0.000 1.359 315 W CB 0.402 29.852 29.460 -0.017 0.000 1.248 315 W HN 0.334 nan 8.180 nan 0.000 0.641 316 T N -0.548 114.151 114.554 0.241 0.000 3.416 316 T HA 0.027 4.377 4.350 -0.000 0.000 0.298 316 T C -0.535 174.215 174.700 0.083 0.000 0.874 316 T CA -0.158 62.013 62.100 0.120 0.000 0.901 316 T CB -0.662 68.252 68.868 0.077 0.000 1.215 316 T HN 0.360 nan 8.240 nan 0.000 0.677 317 N N 1.879 120.632 118.700 0.088 0.000 2.707 317 N HA 0.214 4.953 4.740 -0.000 0.000 0.249 317 N C 1.638 177.118 175.510 -0.049 0.000 1.299 317 N CA 0.372 53.433 53.050 0.017 0.000 0.769 317 N CB 1.772 40.270 38.487 0.018 0.000 1.236 317 N HN 0.217 nan 8.380 nan 0.000 0.524 318 V N 1.110 120.987 119.914 -0.062 0.000 2.319 318 V HA -0.417 3.702 4.120 -0.000 0.000 0.264 318 V C 2.223 178.213 176.094 -0.174 0.000 1.107 318 V CA 2.531 64.758 62.300 -0.121 0.000 1.101 318 V CB -0.863 30.908 31.823 -0.086 0.000 0.704 318 V HN 0.751 nan 8.190 nan 0.000 0.454 319 N N 1.308 119.929 118.700 -0.133 0.000 2.314 319 N HA -0.237 4.503 4.740 -0.000 0.000 0.191 319 N C 1.659 177.030 175.510 -0.232 0.000 1.007 319 N CA 2.646 55.608 53.050 -0.147 0.000 0.883 319 N CB -0.407 38.020 38.487 -0.100 0.000 0.969 319 N HN 0.605 nan 8.380 nan 0.000 0.441 320 I N 1.225 121.611 120.570 -0.308 0.000 2.594 320 I HA -0.080 4.089 4.170 -0.000 0.000 0.237 320 I C 2.630 178.241 176.117 -0.844 0.000 1.071 320 I CA 0.677 61.666 61.300 -0.518 0.000 1.427 320 I CB -1.678 36.058 38.000 -0.440 0.000 1.218 320 I HN 0.108 nan 8.210 nan 0.000 0.444 321 V N 0.656 120.007 119.914 -0.939 0.000 3.099 321 V HA -0.218 3.902 4.120 -0.000 0.000 0.269 321 V C 2.166 177.943 176.094 -0.528 0.000 1.150 321 V CA 1.451 63.175 62.300 -0.960 0.000 1.165 321 V CB -0.487 30.817 31.823 -0.864 0.000 0.756 321 V HN 0.278 nan 8.190 nan 0.000 0.527 322 M N 0.361 119.712 119.600 -0.415 0.000 2.357 322 M HA 0.103 4.583 4.480 -0.000 0.000 0.266 322 M C 1.847 178.018 176.300 -0.216 0.000 1.095 322 M CA 1.165 56.317 55.300 -0.246 0.000 1.156 322 M CB -1.384 31.106 32.600 -0.183 0.000 1.365 322 M HN 0.417 nan 8.290 nan 0.000 0.447 323 N N -0.112 118.411 118.700 -0.296 0.000 2.585 323 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 323 N C 1.104 176.596 175.510 -0.030 0.000 1.102 323 N CA 0.938 53.874 53.050 -0.189 0.000 0.920 323 N CB -0.065 38.282 38.487 -0.234 0.000 0.963 323 N HN 0.274 nan 8.380 nan 0.000 0.447 324 Y N -0.139 120.068 120.300 -0.155 0.000 2.301 324 Y HA 0.240 4.790 4.550 -0.000 0.000 0.295 324 Y C 1.650 177.490 175.900 -0.100 0.000 1.126 324 Y CA 0.053 58.075 58.100 -0.129 0.000 1.154 324 Y CB -0.495 37.863 38.460 -0.169 0.000 1.075 324 Y HN 0.037 nan 8.280 nan 0.000 0.534 325 I N 0.132 120.732 120.570 0.049 0.000 3.864 325 I HA 0.218 4.388 4.170 -0.000 0.000 0.326 325 I C 1.554 177.661 176.117 -0.017 0.000 1.444 325 I CA -0.057 61.246 61.300 0.006 0.000 1.195 325 I CB -0.147 37.841 38.000 -0.020 0.000 1.124 325 I HN 0.001 nan 8.210 nan 0.000 0.407 326 R N 2.157 122.646 120.500 -0.018 0.000 2.075 326 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 326 R C 1.244 177.533 176.300 -0.019 0.000 1.126 326 R CA 1.933 58.016 56.100 -0.029 0.000 0.963 326 R CB -1.153 29.127 30.300 -0.034 0.000 0.858 326 R HN 0.627 nan 8.270 nan 0.000 0.435 327 N N 0.724 119.418 118.700 -0.010 0.000 2.362 327 N HA 0.117 4.857 4.740 -0.000 0.000 0.211 327 N C -0.217 175.291 175.510 -0.005 0.000 1.170 327 N CA -0.182 52.863 53.050 -0.008 0.000 0.828 327 N CB 0.250 38.733 38.487 -0.006 0.000 1.034 327 N HN 0.129 nan 8.380 nan 0.000 0.475 328 L N -0.201 121.018 121.223 -0.005 0.000 2.456 328 L HA 0.167 4.507 4.340 -0.000 0.000 0.257 328 L C 0.874 177.741 176.870 -0.005 0.000 1.162 328 L CA -0.438 54.400 54.840 -0.003 0.000 0.808 328 L CB 0.776 42.833 42.059 -0.003 0.000 1.136 328 L HN 0.232 nan 8.230 nan 0.000 0.466 329 D N -0.374 120.025 120.400 -0.003 0.000 2.234 329 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 329 D C 1.833 178.130 176.300 -0.005 0.000 0.962 329 D CA 0.933 54.931 54.000 -0.004 0.000 0.855 329 D CB 0.421 41.220 40.800 -0.001 0.000 0.951 329 D HN 0.532 nan 8.370 nan 0.000 0.500 330 S N 0.476 116.173 115.700 -0.005 0.000 2.584 330 S HA -0.106 4.364 4.470 -0.000 0.000 0.240 330 S C 0.945 175.538 174.600 -0.012 0.000 0.975 330 S CA 0.759 58.955 58.200 -0.007 0.000 0.949 330 S CB 0.034 63.231 63.200 -0.006 0.000 0.761 330 S HN 0.140 nan 8.310 nan 0.000 0.536 331 E N 0.299 120.490 120.200 -0.014 0.000 2.876 331 E HA 0.081 4.431 4.350 -0.000 0.000 0.208 331 E C 1.201 177.791 176.600 -0.018 0.000 0.981 331 E CA 0.486 56.874 56.400 -0.019 0.000 1.174 331 E CB -0.039 29.646 29.700 -0.025 0.000 1.047 331 E HN 0.673 nan 8.360 nan 0.000 0.477 332 T N -1.133 113.412 114.554 -0.014 0.000 2.946 332 T HA 0.077 4.427 4.350 -0.000 0.000 0.271 332 T C 1.156 175.847 174.700 -0.014 0.000 1.104 332 T CA 0.901 62.993 62.100 -0.013 0.000 1.114 332 T CB 0.007 68.869 68.868 -0.010 0.000 0.867 332 T HN 0.356 nan 8.240 nan 0.000 0.513 333 G N -0.149 108.642 108.800 -0.015 0.000 2.434 333 G HA2 0.333 4.293 3.960 -0.000 0.000 0.671 333 G HA3 0.333 4.293 3.960 -0.000 0.000 0.671 333 G C 0.447 175.340 174.900 -0.013 0.000 1.280 333 G CA -0.272 44.819 45.100 -0.015 0.000 0.975 333 G HN 0.812 nan 8.290 nan 0.000 0.510 334 A N -1.202 121.611 122.820 -0.013 0.000 1.956 334 A HA 0.393 4.712 4.320 -0.000 0.000 0.212 334 A C 2.399 179.977 177.584 -0.010 0.000 1.188 334 A CA 2.046 54.076 52.037 -0.011 0.000 0.675 334 A CB -0.275 18.718 19.000 -0.011 0.000 0.845 334 A HN 0.709 nan 8.150 nan 0.000 0.455 335 M N -0.149 119.445 119.600 -0.010 0.000 2.446 335 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 335 M C 1.951 178.246 176.300 -0.008 0.000 1.066 335 M CA 0.929 56.223 55.300 -0.009 0.000 1.087 335 M CB -0.940 31.655 32.600 -0.010 0.000 1.406 335 M HN 0.252 nan 8.290 nan 0.000 0.459 336 V N -0.411 119.498 119.914 -0.009 0.000 2.535 336 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 336 V C 2.398 178.488 176.094 -0.007 0.000 1.045 336 V CA 1.260 63.556 62.300 -0.008 0.000 1.058 336 V CB -0.277 31.541 31.823 -0.008 0.000 0.689 336 V HN 0.402 nan 8.190 nan 0.000 0.461 337 R N -0.876 119.620 120.500 -0.007 0.000 2.096 337 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 337 R C 2.082 178.379 176.300 -0.006 0.000 1.127 337 R CA 1.316 57.412 56.100 -0.006 0.000 0.968 337 R CB -0.304 29.992 30.300 -0.007 0.000 0.861 337 R HN 0.322 nan 8.270 nan 0.000 0.440 338 L N 0.402 121.621 121.223 -0.006 0.000 1.988 338 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 338 L C 2.214 179.081 176.870 -0.005 0.000 1.071 338 L CA 1.550 56.387 54.840 -0.005 0.000 0.744 338 L CB -0.720 41.335 42.059 -0.006 0.000 0.893 338 L HN 0.130 nan 8.230 nan 0.000 0.433 339 L N -0.632 120.588 121.223 -0.005 0.000 2.189 339 L HA -0.226 4.113 4.340 -0.000 0.000 0.214 339 L C 0.955 177.822 176.870 -0.004 0.000 1.097 339 L CA 1.055 55.892 54.840 -0.005 0.000 0.764 339 L CB -0.343 41.713 42.059 -0.005 0.000 0.900 339 L HN 0.330 nan 8.230 nan 0.000 0.436 340 E N 0.584 120.781 120.200 -0.004 0.000 2.341 340 E HA 0.061 4.411 4.350 -0.000 0.000 0.279 340 E C -0.516 176.082 176.600 -0.003 0.000 1.395 340 E CA -0.451 55.947 56.400 -0.004 0.000 1.648 340 E CB -0.032 29.666 29.700 -0.004 0.000 1.524 340 E HN 0.227 nan 8.360 nan 0.000 0.462 341 D N 0.000 120.398 120.400 -0.003 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683