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 1q3u_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 0.000 175.551 175.510 0.068 0.000 1.280 10 N CA 0.000 53.071 53.050 0.035 0.000 0.885 10 N CB 0.000 38.529 38.487 0.070 0.000 1.341 11 L N 2.910 124.208 121.223 0.125 0.000 2.483 11 L HA 0.153 4.493 4.340 -0.000 0.000 0.276 11 L C -1.072 175.806 176.870 0.012 0.000 1.213 11 L CA -0.959 53.962 54.840 0.137 0.000 0.843 11 L CB 0.026 42.242 42.059 0.261 0.000 1.107 11 L HN 0.478 nan 8.230 nan 0.000 0.487 12 P HA -0.253 nan 4.420 nan 0.000 0.216 12 P C -0.457 176.764 177.300 -0.132 0.000 1.151 12 P CA 1.844 64.725 63.100 -0.365 0.000 0.953 12 P CB 0.119 31.103 31.700 -1.193 0.000 0.789 13 A N -3.076 119.817 122.820 0.123 0.000 1.482 13 A HA 0.191 4.511 4.320 -0.000 0.000 0.243 13 A C -0.934 176.861 177.584 0.351 0.000 1.280 13 A CA -0.711 51.441 52.037 0.191 0.000 1.073 13 A CB -0.671 18.390 19.000 0.101 0.000 0.937 13 A HN 0.001 nan 8.150 nan 0.000 0.497 14 L N 2.674 124.017 121.223 0.201 0.000 2.791 14 L HA 0.115 4.455 4.340 -0.000 0.000 0.276 14 L C -2.028 174.903 176.870 0.102 0.000 1.136 14 L CA -0.266 54.609 54.840 0.058 0.000 1.008 14 L CB -0.559 41.467 42.059 -0.056 0.000 1.348 14 L HN 0.374 nan 8.230 nan 0.000 0.476 15 P HA -0.051 nan 4.420 nan 0.000 0.258 15 P C 1.412 178.761 177.300 0.082 0.000 1.172 15 P CA -0.059 63.117 63.100 0.127 0.000 0.762 15 P CB 0.516 32.297 31.700 0.136 0.000 0.764 16 V N 2.881 122.833 119.914 0.063 0.000 2.311 16 V HA -0.321 3.799 4.120 -0.000 0.000 0.256 16 V C 1.913 178.032 176.094 0.042 0.000 1.077 16 V CA 2.508 64.834 62.300 0.044 0.000 1.067 16 V CB -0.865 30.979 31.823 0.034 0.000 0.659 16 V HN 0.666 nan 8.190 nan 0.000 0.451 17 D N -0.041 120.386 120.400 0.045 0.000 2.178 17 D HA -0.069 4.571 4.640 -0.000 0.000 0.217 17 D C 2.197 178.522 176.300 0.042 0.000 0.992 17 D CA 1.447 55.469 54.000 0.037 0.000 0.895 17 D CB 0.011 40.831 40.800 0.033 0.000 1.031 17 D HN 0.295 nan 8.370 nan 0.000 0.453 18 A N 0.532 123.383 122.820 0.051 0.000 1.873 18 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 18 A C 1.464 179.094 177.584 0.077 0.000 1.269 18 A CA 2.270 54.338 52.037 0.052 0.000 0.671 18 A CB -1.672 17.371 19.000 0.070 0.000 0.842 18 A HN 0.457 nan 8.150 nan 0.000 0.460 19 T N 1.208 115.835 114.554 0.123 0.000 2.902 19 T HA 0.439 4.789 4.350 -0.000 0.000 0.301 19 T C -0.203 174.548 174.700 0.086 0.000 1.012 19 T CA 0.812 63.000 62.100 0.147 0.000 1.151 19 T CB -0.027 68.895 68.868 0.091 0.000 0.946 19 T HN 0.955 nan 8.240 nan 0.000 0.542 20 S N 2.746 118.494 115.700 0.080 0.000 2.658 20 S HA 0.461 4.930 4.470 -0.000 0.000 0.312 20 S C -0.892 173.733 174.600 0.042 0.000 1.006 20 S CA -1.133 57.097 58.200 0.050 0.000 0.855 20 S CB 1.525 64.747 63.200 0.035 0.000 1.053 20 S HN 0.778 nan 8.310 nan 0.000 0.455 21 D N 1.824 122.246 120.400 0.037 0.000 4.620 21 D HA -0.184 4.456 4.640 -0.000 0.000 0.139 21 D C 1.022 177.345 176.300 0.039 0.000 0.782 21 D CA 1.122 55.141 54.000 0.032 0.000 0.996 21 D CB -1.217 39.598 40.800 0.025 0.000 0.622 21 D HN 0.795 nan 8.370 nan 0.000 0.607 22 E N 1.324 121.547 120.200 0.038 0.000 2.478 22 E HA 0.016 4.366 4.350 -0.000 0.000 0.198 22 E C 2.060 178.696 176.600 0.060 0.000 1.046 22 E CA 1.435 57.861 56.400 0.044 0.000 0.870 22 E CB -0.032 29.690 29.700 0.036 0.000 0.818 22 E HN 0.353 nan 8.360 nan 0.000 0.527 23 V N -0.160 119.796 119.914 0.069 0.000 2.407 23 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 23 V C 2.138 178.294 176.094 0.103 0.000 1.041 23 V CA 1.013 63.374 62.300 0.103 0.000 1.040 23 V CB -0.345 31.561 31.823 0.139 0.000 0.671 23 V HN 0.066 nan 8.190 nan 0.000 0.455 24 R N 0.588 121.137 120.500 0.081 0.000 2.115 24 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 24 R C 2.342 178.686 176.300 0.075 0.000 1.111 24 R CA 1.665 57.805 56.100 0.067 0.000 0.976 24 R CB -0.349 29.979 30.300 0.046 0.000 0.870 24 R HN 0.598 nan 8.270 nan 0.000 0.445 25 K N 1.237 121.679 120.400 0.069 0.000 1.973 25 K HA -0.096 4.224 4.320 -0.000 0.000 0.210 25 K C 1.655 178.309 176.600 0.090 0.000 1.045 25 K CA 1.659 57.988 56.287 0.069 0.000 0.937 25 K CB -0.438 32.095 32.500 0.054 0.000 0.721 25 K HN -0.025 nan 8.250 nan 0.000 0.438 26 N N 0.517 119.271 118.700 0.090 0.000 2.094 26 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 26 N C 1.649 177.243 175.510 0.140 0.000 1.023 26 N CA 1.372 54.483 53.050 0.101 0.000 0.857 26 N CB -0.364 38.177 38.487 0.090 0.000 1.013 26 N HN 0.117 nan 8.380 nan 0.000 0.426 27 L N 1.149 122.469 121.223 0.161 0.000 2.042 27 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 27 L C 2.363 179.455 176.870 0.369 0.000 1.076 27 L CA 1.311 56.300 54.840 0.248 0.000 0.749 27 L CB -0.567 41.617 42.059 0.210 0.000 0.893 27 L HN 0.189 nan 8.230 nan 0.000 0.432 28 M N -1.298 118.451 119.600 0.248 0.000 2.086 28 M HA -0.220 4.259 4.480 -0.000 0.000 0.261 28 M C 1.834 178.276 176.300 0.236 0.000 1.067 28 M CA 1.665 57.106 55.300 0.236 0.000 1.116 28 M CB -0.461 32.212 32.600 0.121 0.000 1.348 28 M HN 0.233 nan 8.290 nan 0.000 0.407 29 D N 0.135 120.636 120.400 0.168 0.000 2.133 29 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 29 D C 1.843 178.232 176.300 0.149 0.000 0.997 29 D CA 1.474 55.553 54.000 0.131 0.000 0.840 29 D CB -0.319 40.539 40.800 0.097 0.000 0.947 29 D HN 0.420 nan 8.370 nan 0.000 0.452 30 M N -0.467 119.234 119.600 0.169 0.000 2.159 30 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 30 M C 1.621 177.979 176.300 0.096 0.000 1.063 30 M CA 1.363 56.743 55.300 0.134 0.000 1.110 30 M CB -0.031 32.618 32.600 0.081 0.000 1.374 30 M HN -0.101 nan 8.290 nan 0.000 0.411 31 F N -0.699 119.365 119.950 0.191 0.000 2.512 31 F HA 0.019 4.546 4.527 -0.000 0.000 0.296 31 F C 2.507 178.340 175.800 0.055 0.000 1.110 31 F CA 0.868 58.931 58.000 0.105 0.000 1.446 31 F CB -0.454 38.562 39.000 0.025 0.000 1.092 31 F HN 0.136 nan 8.300 nan 0.000 0.554 32 R N 0.553 121.179 120.500 0.210 0.000 2.073 32 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 32 R C 0.420 176.770 176.300 0.084 0.000 1.134 32 R CA 1.824 57.997 56.100 0.121 0.000 0.952 32 R CB -0.221 30.137 30.300 0.097 0.000 0.850 32 R HN 0.091 nan 8.270 nan 0.000 0.433 33 D N 0.447 120.896 120.400 0.082 0.000 2.722 33 D HA 0.022 4.662 4.640 -0.000 0.000 0.239 33 D C 0.863 177.204 176.300 0.069 0.000 1.249 33 D CA -0.046 53.978 54.000 0.040 0.000 0.830 33 D CB 0.395 41.193 40.800 -0.003 0.000 1.025 33 D HN 0.413 nan 8.370 nan 0.000 0.486 34 R N 0.240 120.821 120.500 0.135 0.000 2.211 34 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 34 R C 1.155 177.642 176.300 0.312 0.000 1.144 34 R CA 0.885 57.166 56.100 0.301 0.000 0.992 34 R CB -0.347 29.915 30.300 -0.063 0.000 0.869 34 R HN 0.033 nan 8.270 nan 0.000 0.462 35 Q N 0.646 120.509 119.800 0.106 0.000 2.541 35 Q HA 0.059 4.399 4.340 -0.000 0.000 0.215 35 Q C 1.558 177.543 176.000 -0.025 0.000 0.977 35 Q CA 1.028 56.871 55.803 0.066 0.000 0.934 35 Q CB 0.326 29.075 28.738 0.019 0.000 0.988 35 Q HN 0.571 nan 8.270 nan 0.000 0.521 36 A N -0.273 122.440 122.820 -0.178 0.000 2.238 36 A HA 0.170 4.490 4.320 -0.000 0.000 0.208 36 A C 0.220 177.319 177.584 -0.810 0.000 1.177 36 A CA 0.269 51.984 52.037 -0.536 0.000 0.804 36 A CB 0.134 18.662 19.000 -0.787 0.000 0.823 36 A HN 0.181 nan 8.150 nan 0.000 0.482 37 F N -1.694 118.317 119.950 0.101 0.000 2.588 37 F HA 0.444 4.971 4.527 -0.000 0.000 0.310 37 F C 0.642 176.510 175.800 0.114 0.000 1.082 37 F CA -0.852 57.147 58.000 -0.001 0.000 0.929 37 F CB 1.609 40.425 39.000 -0.307 0.000 1.254 37 F HN -0.087 nan 8.300 nan 0.000 0.455 38 S N 0.918 116.774 115.700 0.260 0.000 2.566 38 S HA -0.031 4.439 4.470 -0.000 0.000 0.280 38 S C 1.205 175.971 174.600 0.276 0.000 1.343 38 S CA -0.110 58.215 58.200 0.209 0.000 1.036 38 S CB 0.933 64.235 63.200 0.169 0.000 0.866 38 S HN 0.885 nan 8.310 nan 0.000 0.526 39 E N 1.760 122.070 120.200 0.184 0.000 2.153 39 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 39 E C 1.284 177.978 176.600 0.156 0.000 0.988 39 E CA 1.114 57.624 56.400 0.183 0.000 0.811 39 E CB -0.145 29.553 29.700 -0.003 0.000 0.746 39 E HN 0.827 nan 8.360 nan 0.000 0.466 40 H N -0.255 118.900 119.070 0.142 0.000 2.421 40 H HA -0.060 4.496 4.556 -0.000 0.000 0.298 40 H C 2.146 177.514 175.328 0.066 0.000 1.087 40 H CA 1.759 57.862 56.048 0.092 0.000 1.330 40 H CB -0.311 29.486 29.762 0.060 0.000 1.388 40 H HN 0.204 nan 8.280 nan 0.000 0.526 41 T N -0.126 114.527 114.554 0.166 0.000 2.737 41 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 41 T C 1.892 176.547 174.700 -0.074 0.000 1.038 41 T CA 1.124 63.213 62.100 -0.019 0.000 1.144 41 T CB -0.453 68.349 68.868 -0.110 0.000 0.866 41 T HN 0.440 nan 8.240 nan 0.000 0.434 42 W N 1.874 123.195 121.300 0.035 0.000 2.363 42 W HA -0.028 4.632 4.660 -0.000 0.000 0.296 42 W C 2.429 178.963 176.519 0.026 0.000 1.212 42 W CA 0.374 57.729 57.345 0.016 0.000 1.260 42 W CB -0.033 29.451 29.460 0.040 0.000 1.131 42 W HN 0.045 nan 8.180 nan 0.000 0.530 43 K N -0.530 120.027 120.400 0.261 0.000 2.026 43 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 43 K C 1.780 178.449 176.600 0.116 0.000 1.048 43 K CA 1.279 57.676 56.287 0.182 0.000 0.929 43 K CB -0.822 31.787 32.500 0.182 0.000 0.713 43 K HN 0.188 nan 8.250 nan 0.000 0.439 44 M N 0.503 120.145 119.600 0.070 0.000 2.200 44 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 44 M C 2.253 178.535 176.300 -0.031 0.000 1.066 44 M CA 0.842 56.144 55.300 0.002 0.000 1.127 44 M CB -1.090 31.493 32.600 -0.029 0.000 1.379 44 M HN 0.058 nan 8.290 nan 0.000 0.420 45 L N 0.823 122.022 121.223 -0.040 0.000 1.989 45 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 45 L C 2.151 179.051 176.870 0.050 0.000 1.071 45 L CA 1.841 56.648 54.840 -0.054 0.000 0.749 45 L CB -0.913 41.054 42.059 -0.153 0.000 0.890 45 L HN 0.235 nan 8.230 nan 0.000 0.431 46 L N -1.095 120.203 121.223 0.125 0.000 2.083 46 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 46 L C 2.718 179.637 176.870 0.082 0.000 1.083 46 L CA 1.469 56.392 54.840 0.139 0.000 0.752 46 L CB -0.867 41.296 42.059 0.174 0.000 0.899 46 L HN 0.437 nan 8.230 nan 0.000 0.433 47 S N -0.208 115.526 115.700 0.058 0.000 2.345 47 S HA -0.142 4.328 4.470 -0.000 0.000 0.220 47 S C 2.001 176.618 174.600 0.028 0.000 1.031 47 S CA 1.311 59.535 58.200 0.041 0.000 0.996 47 S CB -0.129 63.085 63.200 0.024 0.000 0.882 47 S HN 0.164 nan 8.310 nan 0.000 0.445 48 V N 1.293 121.181 119.914 -0.043 0.000 2.287 48 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 48 V C 2.721 178.894 176.094 0.131 0.000 1.053 48 V CA 1.998 64.252 62.300 -0.076 0.000 1.027 48 V CB -1.110 30.596 31.823 -0.195 0.000 0.646 48 V HN 0.680 nan 8.190 nan 0.000 0.447 49 C N -0.634 118.752 119.300 0.143 0.000 2.398 49 C HA -0.188 4.271 4.460 -0.000 0.000 0.276 49 C C 2.904 177.962 174.990 0.113 0.000 1.222 49 C CA 1.194 60.350 59.018 0.230 0.000 1.746 49 C CB -1.206 26.654 27.740 0.200 0.000 2.039 49 C HN 0.490 nan 8.230 nan 0.000 0.470 50 R N 0.442 120.968 120.500 0.043 0.000 2.097 50 R HA -0.195 4.144 4.340 -0.000 0.000 0.236 50 R C 2.564 178.909 176.300 0.075 0.000 1.135 50 R CA 2.036 58.136 56.100 0.001 0.000 0.934 50 R CB -0.827 29.489 30.300 0.026 0.000 0.846 50 R HN 0.559 nan 8.270 nan 0.000 0.431 51 S N 0.215 116.024 115.700 0.182 0.000 2.374 51 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 51 S C 1.616 176.444 174.600 0.380 0.000 1.037 51 S CA 1.491 59.885 58.200 0.322 0.000 1.024 51 S CB -0.376 63.098 63.200 0.458 0.000 0.861 51 S HN 0.634 nan 8.310 nan 0.000 0.456 52 W N 1.754 123.101 121.300 0.078 0.000 2.409 52 W HA 0.017 4.677 4.660 -0.000 0.000 0.299 52 W C 2.191 178.723 176.519 0.023 0.000 1.203 52 W CA 0.998 58.238 57.345 -0.176 0.000 1.298 52 W CB -0.759 28.575 29.460 -0.210 0.000 1.127 52 W HN 0.431 nan 8.180 nan 0.000 0.528 53 A N 1.409 124.134 122.820 -0.159 0.000 1.933 53 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 53 A C 2.186 179.611 177.584 -0.265 0.000 1.175 53 A CA 2.455 54.254 52.037 -0.396 0.000 0.628 53 A CB -1.202 17.448 19.000 -0.583 0.000 0.814 53 A HN 0.346 nan 8.150 nan 0.000 0.444 54 A N -1.587 121.168 122.820 -0.108 0.000 1.897 54 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 54 A C 1.972 179.528 177.584 -0.048 0.000 1.181 54 A CA 1.430 53.433 52.037 -0.057 0.000 0.620 54 A CB -0.858 18.163 19.000 0.034 0.000 0.821 54 A HN 0.839 nan 8.150 nan 0.000 0.443 55 W N 0.227 121.424 121.300 -0.172 0.000 2.358 55 W HA -0.226 4.434 4.660 -0.000 0.000 0.303 55 W C 2.272 178.603 176.519 -0.314 0.000 1.208 55 W CA 1.675 58.885 57.345 -0.226 0.000 1.274 55 W CB -0.697 28.696 29.460 -0.112 0.000 1.138 55 W HN 0.350 nan 8.180 nan 0.000 0.515 56 C N 0.948 120.030 119.300 -0.363 0.000 2.413 56 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 56 C C 2.687 177.416 174.990 -0.436 0.000 1.236 56 C CA 1.770 60.461 59.018 -0.544 0.000 1.735 56 C CB -1.216 26.199 27.740 -0.541 0.000 2.031 56 C HN 0.342 nan 8.230 nan 0.000 0.474 57 K N 0.253 120.467 120.400 -0.310 0.000 2.002 57 K HA -0.170 4.149 4.320 -0.000 0.000 0.209 57 K C 1.848 178.289 176.600 -0.265 0.000 1.048 57 K CA 1.236 57.383 56.287 -0.232 0.000 0.930 57 K CB -0.520 31.877 32.500 -0.172 0.000 0.714 57 K HN 0.317 nan 8.250 nan 0.000 0.438 58 L N 1.605 122.651 121.223 -0.295 0.000 2.187 58 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 58 L C 1.080 177.716 176.870 -0.389 0.000 1.100 58 L CA 1.436 56.099 54.840 -0.294 0.000 0.765 58 L CB -0.072 41.822 42.059 -0.276 0.000 0.904 58 L HN 0.238 nan 8.230 nan 0.000 0.437 59 N N -0.126 118.216 118.700 -0.595 0.000 2.204 59 N HA 0.064 4.804 4.740 -0.000 0.000 0.219 59 N C -0.472 174.768 175.510 -0.449 0.000 1.151 59 N CA 0.049 52.720 53.050 -0.631 0.000 0.867 59 N CB 0.237 38.019 38.487 -1.175 0.000 1.043 59 N HN 0.259 nan 8.380 nan 0.000 0.516 60 N N 1.905 120.403 118.700 -0.338 0.000 2.708 60 N HA -0.159 4.581 4.740 -0.000 0.000 0.255 60 N C -0.870 174.523 175.510 -0.196 0.000 1.046 60 N CA 0.862 53.782 53.050 -0.216 0.000 0.715 60 N CB -0.621 37.773 38.487 -0.154 0.000 0.895 60 N HN 0.348 nan 8.380 nan 0.000 0.545 61 R N 0.575 120.934 120.500 -0.235 0.000 2.807 61 R HA 0.383 4.723 4.340 -0.000 0.000 0.276 61 R C 0.462 176.725 176.300 -0.062 0.000 0.979 61 R CA -0.811 55.204 56.100 -0.142 0.000 0.928 61 R CB 1.607 31.798 30.300 -0.181 0.000 1.191 61 R HN 0.118 nan 8.270 nan 0.000 0.471 62 K N 2.632 123.052 120.400 0.033 0.000 2.339 62 K HA 0.069 4.389 4.320 -0.000 0.000 0.286 62 K C 0.786 177.499 176.600 0.189 0.000 1.050 62 K CA -0.254 56.093 56.287 0.099 0.000 0.956 62 K CB 0.552 33.100 32.500 0.079 0.000 0.990 62 K HN 0.711 nan 8.250 nan 0.000 0.475 63 W N 6.111 127.454 121.300 0.071 0.000 2.905 63 W HA 0.077 4.737 4.660 -0.000 0.000 0.251 63 W C -0.999 175.913 176.519 0.656 0.000 1.305 63 W CA -0.267 57.211 57.345 0.221 0.000 1.465 63 W CB -0.154 29.293 29.460 -0.022 0.000 1.122 63 W HN 0.398 nan 8.180 nan 0.000 0.659 64 F N 2.176 121.846 119.950 -0.466 0.000 2.639 64 F HA 0.452 4.979 4.527 -0.000 0.000 0.326 64 F C -2.734 172.869 175.800 -0.329 0.000 1.150 64 F CA -1.928 55.715 58.000 -0.595 0.000 1.057 64 F CB 0.881 39.002 39.000 -1.465 0.000 1.300 64 F HN -0.373 nan 8.300 nan 0.000 0.486 65 P HA 0.376 nan 4.420 nan 0.000 0.272 65 P C -1.260 175.982 177.300 -0.096 0.000 1.240 65 P CA -0.335 62.270 63.100 -0.824 0.000 0.791 65 P CB 0.818 32.164 31.700 -0.591 0.000 0.978 66 A N 1.291 124.247 122.820 0.226 0.000 2.320 66 A HA 0.297 4.617 4.320 -0.000 0.000 0.287 66 A C 0.165 177.799 177.584 0.084 0.000 1.181 66 A CA -0.157 52.017 52.037 0.227 0.000 0.831 66 A CB -0.290 18.717 19.000 0.011 0.000 1.102 66 A HN 0.455 nan 8.150 nan 0.000 0.513 67 E N 2.865 123.161 120.200 0.160 0.000 2.354 67 E HA 0.306 4.656 4.350 -0.000 0.000 0.269 67 E C -1.775 174.877 176.600 0.086 0.000 1.036 67 E CA -1.594 54.864 56.400 0.097 0.000 0.876 67 E CB 0.867 30.639 29.700 0.120 0.000 1.009 67 E HN 0.379 nan 8.360 nan 0.000 0.416 68 P HA -0.156 nan 4.420 nan 0.000 0.215 68 P C 0.570 177.911 177.300 0.068 0.000 1.153 68 P CA 1.008 64.118 63.100 0.016 0.000 0.853 68 P CB 0.299 31.996 31.700 -0.005 0.000 0.788 69 E N -0.615 119.639 120.200 0.090 0.000 2.160 69 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 69 E C 1.533 178.252 176.600 0.198 0.000 0.991 69 E CA 1.248 57.718 56.400 0.117 0.000 0.810 69 E CB -0.731 29.029 29.700 0.100 0.000 0.742 69 E HN 0.211 nan 8.360 nan 0.000 0.466 70 D N -1.162 119.400 120.400 0.271 0.000 2.183 70 D HA -0.053 4.586 4.640 -0.000 0.000 0.205 70 D C 1.863 178.466 176.300 0.504 0.000 0.962 70 D CA 0.572 54.851 54.000 0.466 0.000 0.849 70 D CB -0.032 41.100 40.800 0.553 0.000 0.978 70 D HN 0.065 nan 8.370 nan 0.000 0.488 71 V N 1.190 121.303 119.914 0.332 0.000 2.594 71 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 71 V C 2.500 178.666 176.094 0.119 0.000 1.069 71 V CA 1.295 63.682 62.300 0.145 0.000 1.082 71 V CB -0.376 31.387 31.823 -0.099 0.000 0.680 71 V HN 0.122 nan 8.190 nan 0.000 0.469 72 R N 0.030 120.597 120.500 0.113 0.000 2.073 72 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 72 R C 2.028 178.380 176.300 0.088 0.000 1.120 72 R CA 1.770 57.913 56.100 0.071 0.000 0.967 72 R CB -0.256 30.084 30.300 0.067 0.000 0.862 72 R HN 0.440 nan 8.270 nan 0.000 0.436 73 D N -0.333 120.173 120.400 0.176 0.000 2.117 73 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 73 D C 1.553 177.881 176.300 0.047 0.000 0.987 73 D CA 1.111 55.248 54.000 0.229 0.000 0.829 73 D CB -0.355 40.732 40.800 0.478 0.000 0.961 73 D HN 0.279 nan 8.370 nan 0.000 0.460 74 Y N 1.256 121.299 120.300 -0.430 0.000 2.242 74 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 74 Y C 2.116 177.839 175.900 -0.296 0.000 1.137 74 Y CA 1.124 58.688 58.100 -0.893 0.000 1.181 74 Y CB -0.339 37.670 38.460 -0.752 0.000 0.989 74 Y HN -0.076 nan 8.280 nan 0.000 0.527 75 L N -0.576 120.523 121.223 -0.206 0.000 2.056 75 L HA -0.237 4.103 4.340 -0.000 0.000 0.207 75 L C 2.365 179.096 176.870 -0.231 0.000 1.078 75 L CA 1.272 55.961 54.840 -0.251 0.000 0.749 75 L CB -0.622 41.371 42.059 -0.110 0.000 0.901 75 L HN 0.295 nan 8.230 nan 0.000 0.433 76 L N -1.463 119.690 121.223 -0.116 0.000 2.201 76 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 76 L C 2.587 179.402 176.870 -0.091 0.000 1.105 76 L CA 0.890 55.685 54.840 -0.075 0.000 0.775 76 L CB -0.574 41.489 42.059 0.006 0.000 0.913 76 L HN 0.269 nan 8.230 nan 0.000 0.440 77 Y N 0.910 121.078 120.300 -0.219 0.000 2.163 77 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 77 Y C 2.244 177.979 175.900 -0.275 0.000 1.136 77 Y CA 1.403 59.386 58.100 -0.194 0.000 1.147 77 Y CB -0.292 38.007 38.460 -0.267 0.000 0.987 77 Y HN -0.013 nan 8.280 nan 0.000 0.509 78 L N 0.408 121.162 121.223 -0.783 0.000 2.083 78 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 78 L C 2.738 179.308 176.870 -0.501 0.000 1.083 78 L CA 1.877 56.248 54.840 -0.782 0.000 0.752 78 L CB -0.686 40.931 42.059 -0.737 0.000 0.899 78 L HN 0.360 nan 8.230 nan 0.000 0.433 79 Q N 0.341 119.927 119.800 -0.358 0.000 2.050 79 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 79 Q C 2.270 178.144 176.000 -0.210 0.000 0.980 79 Q CA 1.767 57.429 55.803 -0.234 0.000 0.840 79 Q CB -0.076 28.565 28.738 -0.162 0.000 0.898 79 Q HN 0.494 nan 8.270 nan 0.000 0.424 80 A N 0.818 123.510 122.820 -0.213 0.000 2.019 80 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 80 A C 1.945 179.416 177.584 -0.188 0.000 1.164 80 A CA 1.042 52.988 52.037 -0.152 0.000 0.644 80 A CB -0.380 18.568 19.000 -0.086 0.000 0.805 80 A HN 0.328 nan 8.150 nan 0.000 0.449 81 R N -1.357 118.952 120.500 -0.319 0.000 2.339 81 R HA 0.079 4.418 4.340 -0.000 0.000 0.199 81 R C 1.325 177.512 176.300 -0.187 0.000 1.018 81 R CA 0.582 56.514 56.100 -0.280 0.000 1.036 81 R CB -0.235 29.807 30.300 -0.430 0.000 0.899 81 R HN 0.712 nan 8.270 nan 0.000 0.473 82 G N 0.631 109.327 108.800 -0.173 0.000 2.159 82 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 82 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 82 G C 0.162 174.986 174.900 -0.127 0.000 0.977 82 G CA -0.177 44.849 45.100 -0.125 0.000 0.652 82 G HN 0.164 nan 8.290 nan 0.000 0.531 83 L N 0.514 121.635 121.223 -0.170 0.000 2.472 83 L HA 0.578 4.918 4.340 -0.000 0.000 0.260 83 L C 1.355 178.149 176.870 -0.127 0.000 1.209 83 L CA -0.120 54.628 54.840 -0.153 0.000 0.817 83 L CB 0.485 42.416 42.059 -0.212 0.000 1.106 83 L HN 0.342 nan 8.230 nan 0.000 0.479 84 A N 1.338 124.101 122.820 -0.095 0.000 2.351 84 A HA 0.310 4.630 4.320 -0.000 0.000 0.257 84 A C 1.104 178.643 177.584 -0.075 0.000 1.087 84 A CA -0.560 51.434 52.037 -0.071 0.000 0.798 84 A CB 0.802 19.775 19.000 -0.044 0.000 1.033 84 A HN 0.575 nan 8.150 nan 0.000 0.488 85 V N 1.426 121.304 119.914 -0.061 0.000 2.392 85 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 85 V C 2.583 178.651 176.094 -0.043 0.000 1.059 85 V CA 2.561 64.826 62.300 -0.058 0.000 1.051 85 V CB -0.703 31.094 31.823 -0.045 0.000 0.658 85 V HN 0.984 nan 8.190 nan 0.000 0.455 86 K N 0.157 120.541 120.400 -0.027 0.000 2.147 86 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 86 K C 2.117 178.718 176.600 0.002 0.000 1.049 86 K CA 1.928 58.209 56.287 -0.011 0.000 0.936 86 K CB -0.781 31.718 32.500 -0.002 0.000 0.722 86 K HN 0.505 nan 8.250 nan 0.000 0.446 87 T N 0.626 115.177 114.554 -0.006 0.000 2.770 87 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 87 T C 1.809 176.536 174.700 0.044 0.000 1.039 87 T CA 1.334 63.453 62.100 0.032 0.000 1.142 87 T CB -0.168 68.692 68.868 -0.013 0.000 0.868 87 T HN 0.124 nan 8.240 nan 0.000 0.435 88 I N 0.984 121.508 120.570 -0.077 0.000 2.264 88 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 88 I C 2.772 178.878 176.117 -0.018 0.000 1.111 88 I CA 1.382 62.605 61.300 -0.129 0.000 1.382 88 I CB -0.295 37.610 38.000 -0.159 0.000 1.060 88 I HN 0.283 nan 8.210 nan 0.000 0.418 89 Q N -0.012 119.784 119.800 -0.008 0.000 2.124 89 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 89 Q C 2.137 178.154 176.000 0.028 0.000 0.977 89 Q CA 1.611 57.414 55.803 -0.000 0.000 0.850 89 Q CB 0.005 28.735 28.738 -0.012 0.000 0.901 89 Q HN 0.375 nan 8.270 nan 0.000 0.429 90 Q N -0.473 119.366 119.800 0.066 0.000 2.050 90 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 90 Q C 1.580 177.619 176.000 0.065 0.000 0.980 90 Q CA 1.792 57.628 55.803 0.055 0.000 0.840 90 Q CB -0.177 28.603 28.738 0.070 0.000 0.898 90 Q HN 0.564 nan 8.270 nan 0.000 0.424 91 H N -0.310 118.763 119.070 0.006 0.000 2.352 91 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 91 H C 2.076 177.407 175.328 0.005 0.000 1.097 91 H CA 1.460 57.541 56.048 0.054 0.000 1.311 91 H CB 0.015 29.855 29.762 0.130 0.000 1.377 91 H HN 0.299 nan 8.280 nan 0.000 0.504 92 L N 0.332 121.615 121.223 0.100 0.000 2.056 92 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 92 L C 2.692 179.531 176.870 -0.051 0.000 1.078 92 L CA 1.243 56.076 54.840 -0.012 0.000 0.749 92 L CB -0.648 41.393 42.059 -0.030 0.000 0.901 92 L HN 0.282 nan 8.230 nan 0.000 0.433 93 G N -0.981 107.798 108.800 -0.035 0.000 2.446 93 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 93 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 93 G C 1.368 176.218 174.900 -0.084 0.000 1.168 93 G CA 0.284 45.348 45.100 -0.060 0.000 0.771 93 G HN 0.341 nan 8.290 nan 0.000 0.551 94 Q N -0.357 119.394 119.800 -0.083 0.000 2.124 94 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 94 Q C 2.663 178.627 176.000 -0.061 0.000 0.977 94 Q CA 0.575 56.316 55.803 -0.102 0.000 0.850 94 Q CB -0.455 28.220 28.738 -0.104 0.000 0.901 94 Q HN 0.369 nan 8.270 nan 0.000 0.429 95 L N 1.482 122.665 121.223 -0.068 0.000 2.093 95 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 95 L C 1.812 178.662 176.870 -0.033 0.000 1.085 95 L CA 1.407 56.201 54.840 -0.076 0.000 0.755 95 L CB -0.908 40.984 42.059 -0.278 0.000 0.904 95 L HN 0.197 nan 8.230 nan 0.000 0.435 96 N N -1.168 117.479 118.700 -0.088 0.000 2.188 96 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 96 N C 1.869 177.371 175.510 -0.013 0.000 1.018 96 N CA 1.125 54.132 53.050 -0.071 0.000 0.858 96 N CB -0.131 38.306 38.487 -0.083 0.000 0.989 96 N HN 0.367 nan 8.380 nan 0.000 0.426 97 M N 0.595 120.163 119.600 -0.052 0.000 2.099 97 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 97 M C 2.049 178.326 176.300 -0.039 0.000 1.067 97 M CA 1.077 56.319 55.300 -0.097 0.000 1.124 97 M CB -0.042 32.419 32.600 -0.232 0.000 1.353 97 M HN 0.061 nan 8.290 nan 0.000 0.410 98 L N -0.105 121.127 121.223 0.014 0.000 2.043 98 L HA -0.307 4.032 4.340 -0.000 0.000 0.212 98 L C 2.081 179.036 176.870 0.142 0.000 1.075 98 L CA 2.076 56.966 54.840 0.084 0.000 0.752 98 L CB -0.802 41.363 42.059 0.176 0.000 0.891 98 L HN 0.422 nan 8.230 nan 0.000 0.432 99 H N -0.844 118.267 119.070 0.068 0.000 2.284 99 H HA -0.091 4.465 4.556 -0.000 0.000 0.304 99 H C 2.353 177.696 175.328 0.026 0.000 1.069 99 H CA 1.686 57.767 56.048 0.054 0.000 1.327 99 H CB -0.193 29.540 29.762 -0.048 0.000 1.387 99 H HN 0.147 nan 8.280 nan 0.000 0.498 100 R N 0.663 121.236 120.500 0.121 0.000 2.119 100 R HA -0.162 4.178 4.340 -0.000 0.000 0.246 100 R C 1.520 177.853 176.300 0.054 0.000 1.146 100 R CA 1.469 57.605 56.100 0.060 0.000 0.962 100 R CB 0.020 30.336 30.300 0.027 0.000 0.863 100 R HN 0.064 nan 8.270 nan 0.000 0.442 101 R N -0.099 120.430 120.500 0.048 0.000 2.339 101 R HA -0.002 4.338 4.340 -0.000 0.000 0.199 101 R C 1.346 177.693 176.300 0.078 0.000 1.018 101 R CA 1.009 57.142 56.100 0.054 0.000 1.036 101 R CB 0.120 30.434 30.300 0.024 0.000 0.899 101 R HN 0.310 nan 8.270 nan 0.000 0.473 102 S N -2.742 113.011 115.700 0.089 0.000 2.701 102 S HA 0.261 4.730 4.470 -0.000 0.000 0.242 102 S C 1.138 175.790 174.600 0.087 0.000 1.025 102 S CA 0.114 58.383 58.200 0.116 0.000 1.016 102 S CB 0.830 64.146 63.200 0.193 0.000 0.977 102 S HN 0.301 nan 8.310 nan 0.000 0.546 103 G N 1.088 109.926 108.800 0.063 0.000 2.157 103 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 103 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 103 G C -0.136 174.778 174.900 0.024 0.000 0.979 103 G CA 0.389 45.515 45.100 0.042 0.000 0.650 103 G HN 0.554 nan 8.290 nan 0.000 0.529 104 L N 0.121 121.357 121.223 0.021 0.000 2.332 104 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 104 L C -1.799 175.092 176.870 0.035 0.000 1.016 104 L CA -2.516 52.326 54.840 0.003 0.000 0.809 104 L CB 1.179 43.202 42.059 -0.060 0.000 1.280 104 L HN -0.160 nan 8.230 nan 0.000 0.447 105 P HA 0.101 nan 4.420 nan 0.000 0.269 105 P C -1.194 176.099 177.300 -0.011 0.000 1.217 105 P CA -0.050 63.047 63.100 -0.005 0.000 0.783 105 P CB 0.436 32.122 31.700 -0.023 0.000 0.898 106 R N 2.318 122.787 120.500 -0.052 0.000 2.604 106 R HA 0.521 4.861 4.340 -0.000 0.000 0.287 106 R C -2.328 173.866 176.300 -0.176 0.000 0.970 106 R CA -2.013 54.017 56.100 -0.117 0.000 0.946 106 R CB 0.163 30.418 30.300 -0.076 0.000 1.127 106 R HN 0.320 nan 8.270 nan 0.000 0.473 107 P HA -0.101 nan 4.420 nan 0.000 0.291 107 P C 0.181 177.397 177.300 -0.141 0.000 1.287 107 P CA 0.155 63.122 63.100 -0.221 0.000 0.767 107 P CB 0.372 31.899 31.700 -0.290 0.000 1.290 108 S N -3.116 112.521 115.700 -0.106 0.000 3.017 108 S HA -0.299 4.171 4.470 -0.000 0.000 0.283 108 S C 0.990 175.553 174.600 -0.061 0.000 1.304 108 S CA 2.058 60.213 58.200 -0.075 0.000 1.224 108 S CB -2.650 60.505 63.200 -0.075 0.000 1.480 108 S HN 0.489 nan 8.310 nan 0.000 0.698 109 D N 1.452 121.811 120.400 -0.067 0.000 2.407 109 D HA 0.276 4.916 4.640 -0.000 0.000 0.208 109 D C 0.605 176.879 176.300 -0.044 0.000 1.083 109 D CA 0.868 54.838 54.000 -0.050 0.000 0.844 109 D CB 0.917 41.686 40.800 -0.051 0.000 0.967 109 D HN 0.826 nan 8.370 nan 0.000 0.506 110 S N -0.321 115.349 115.700 -0.050 0.000 2.554 110 S HA 0.212 4.682 4.470 -0.000 0.000 0.278 110 S C 1.031 175.613 174.600 -0.029 0.000 1.242 110 S CA -0.753 57.424 58.200 -0.038 0.000 1.051 110 S CB 2.110 65.285 63.200 -0.042 0.000 0.986 110 S HN -0.103 nan 8.310 nan 0.000 0.502 111 N N 2.818 121.506 118.700 -0.020 0.000 2.036 111 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 111 N C 1.900 177.403 175.510 -0.013 0.000 1.037 111 N CA 2.177 55.218 53.050 -0.015 0.000 0.855 111 N CB -0.882 37.599 38.487 -0.010 0.000 1.033 111 N HN 0.842 nan 8.380 nan 0.000 0.423 112 A N 0.075 122.890 122.820 -0.008 0.000 1.873 112 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 112 A C 2.519 180.098 177.584 -0.009 0.000 1.193 112 A CA 2.108 54.144 52.037 -0.002 0.000 0.629 112 A CB -1.134 17.872 19.000 0.009 0.000 0.826 112 A HN 0.181 nan 8.150 nan 0.000 0.447 113 V N -0.083 119.820 119.914 -0.018 0.000 2.332 113 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 113 V C 2.799 178.874 176.094 -0.033 0.000 1.055 113 V CA 2.357 64.639 62.300 -0.030 0.000 1.038 113 V CB -0.922 30.870 31.823 -0.051 0.000 0.651 113 V HN 0.571 nan 8.190 nan 0.000 0.450 114 S N 0.017 115.698 115.700 -0.032 0.000 2.348 114 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 114 S C 1.912 176.497 174.600 -0.025 0.000 1.033 114 S CA 1.575 59.757 58.200 -0.030 0.000 1.010 114 S CB -0.396 62.787 63.200 -0.027 0.000 0.891 114 S HN 0.473 nan 8.310 nan 0.000 0.442 115 L N 1.210 122.422 121.223 -0.019 0.000 2.127 115 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 115 L C 2.200 179.060 176.870 -0.017 0.000 1.089 115 L CA 0.813 55.643 54.840 -0.016 0.000 0.757 115 L CB -0.598 41.455 42.059 -0.010 0.000 0.899 115 L HN 0.222 nan 8.230 nan 0.000 0.434 116 V N -1.335 118.568 119.914 -0.018 0.000 2.591 116 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 116 V C 2.479 178.554 176.094 -0.032 0.000 1.053 116 V CA 1.043 63.331 62.300 -0.020 0.000 1.068 116 V CB -0.328 31.486 31.823 -0.015 0.000 0.689 116 V HN 0.339 nan 8.190 nan 0.000 0.462 117 M N -0.122 119.457 119.600 -0.035 0.000 2.117 117 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 117 M C 2.282 178.560 176.300 -0.037 0.000 1.065 117 M CA 1.654 56.929 55.300 -0.042 0.000 1.114 117 M CB -1.195 31.380 32.600 -0.042 0.000 1.361 117 M HN 0.282 nan 8.290 nan 0.000 0.408 118 R N -0.140 120.342 120.500 -0.030 0.000 2.075 118 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 118 R C 2.397 178.681 176.300 -0.026 0.000 1.126 118 R CA 1.592 57.676 56.100 -0.026 0.000 0.963 118 R CB -0.210 30.077 30.300 -0.022 0.000 0.858 118 R HN 0.304 nan 8.270 nan 0.000 0.435 119 R N 0.693 121.178 120.500 -0.025 0.000 2.070 119 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 119 R C 2.221 178.503 176.300 -0.030 0.000 1.137 119 R CA 1.932 58.018 56.100 -0.023 0.000 0.945 119 R CB -0.444 29.845 30.300 -0.019 0.000 0.845 119 R HN 0.292 nan 8.270 nan 0.000 0.430 120 I N 0.651 121.199 120.570 -0.038 0.000 2.194 120 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 120 I C 2.897 178.986 176.117 -0.047 0.000 1.093 120 I CA 1.660 62.931 61.300 -0.049 0.000 1.355 120 I CB -0.385 37.575 38.000 -0.066 0.000 1.046 120 I HN 0.330 nan 8.210 nan 0.000 0.413 121 R N 1.392 121.867 120.500 -0.042 0.000 2.073 121 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 121 R C 2.351 178.632 176.300 -0.032 0.000 1.134 121 R CA 1.810 57.888 56.100 -0.038 0.000 0.952 121 R CB -0.149 30.131 30.300 -0.033 0.000 0.850 121 R HN 0.190 nan 8.270 nan 0.000 0.433 122 K N 0.387 120.770 120.400 -0.028 0.000 2.001 122 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 122 K C 1.847 178.433 176.600 -0.024 0.000 1.048 122 K CA 1.948 58.221 56.287 -0.024 0.000 0.932 122 K CB 0.006 32.493 32.500 -0.020 0.000 0.715 122 K HN 0.293 nan 8.250 nan 0.000 0.437 123 E N 0.357 120.542 120.200 -0.026 0.000 2.070 123 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 123 E C 1.941 178.523 176.600 -0.029 0.000 1.004 123 E CA 1.488 57.872 56.400 -0.026 0.000 0.805 123 E CB -0.219 29.464 29.700 -0.028 0.000 0.744 123 E HN 0.310 nan 8.360 nan 0.000 0.451 124 N N 0.361 119.040 118.700 -0.035 0.000 2.120 124 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 124 N C 1.835 177.326 175.510 -0.030 0.000 1.024 124 N CA 0.786 53.813 53.050 -0.038 0.000 0.852 124 N CB -0.286 38.173 38.487 -0.047 0.000 1.003 124 N HN -0.039 nan 8.380 nan 0.000 0.424 125 V N 1.116 121.014 119.914 -0.027 0.000 2.343 125 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 125 V C 1.285 177.367 176.094 -0.019 0.000 1.051 125 V CA 1.513 63.800 62.300 -0.022 0.000 1.036 125 V CB -0.414 31.396 31.823 -0.021 0.000 0.654 125 V HN 0.308 nan 8.190 nan 0.000 0.451 126 D N 0.017 120.405 120.400 -0.020 0.000 2.392 126 D HA -0.007 4.633 4.640 -0.000 0.000 0.228 126 D C 1.677 177.967 176.300 -0.017 0.000 1.003 126 D CA 1.128 55.118 54.000 -0.017 0.000 0.917 126 D CB 0.239 41.029 40.800 -0.016 0.000 0.890 126 D HN 0.489 nan 8.370 nan 0.000 0.532 127 A N -0.742 122.066 122.820 -0.020 0.000 2.348 127 A HA 0.475 4.795 4.320 -0.000 0.000 0.224 127 A C 1.652 179.226 177.584 -0.018 0.000 1.227 127 A CA 0.726 52.752 52.037 -0.020 0.000 0.885 127 A CB 0.403 19.388 19.000 -0.025 0.000 0.933 127 A HN 0.176 nan 8.150 nan 0.000 0.506 128 G N -0.131 108.659 108.800 -0.017 0.000 2.176 128 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.232 128 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.232 128 G C 0.039 174.931 174.900 -0.013 0.000 0.986 128 G CA 0.273 45.365 45.100 -0.014 0.000 0.643 128 G HN 0.840 nan 8.290 nan 0.000 0.522 129 E N 1.065 121.255 120.200 -0.017 0.000 2.415 129 E HA 0.430 4.780 4.350 -0.000 0.000 0.263 129 E C 0.664 177.257 176.600 -0.011 0.000 0.995 129 E CA -0.188 56.202 56.400 -0.017 0.000 0.915 129 E CB 0.231 29.915 29.700 -0.026 0.000 0.951 129 E HN 0.663 nan 8.360 nan 0.000 0.449 130 R N 2.516 123.014 120.500 -0.003 0.000 2.626 130 R HA 0.626 4.966 4.340 -0.000 0.000 0.274 130 R C -1.033 175.278 176.300 0.018 0.000 1.031 130 R CA -0.903 55.200 56.100 0.004 0.000 0.898 130 R CB 1.159 31.462 30.300 0.005 0.000 1.222 130 R HN 0.449 nan 8.270 nan 0.000 0.455 131 A N 2.593 125.426 122.820 0.021 0.000 2.466 131 A HA 0.293 4.613 4.320 -0.000 0.000 0.238 131 A C -0.293 177.332 177.584 0.067 0.000 1.074 131 A CA -0.040 52.022 52.037 0.042 0.000 0.774 131 A CB 0.305 19.325 19.000 0.033 0.000 1.015 131 A HN 0.639 nan 8.150 nan 0.000 0.498 132 K N 0.161 120.633 120.400 0.120 0.000 2.316 132 K HA 0.587 4.907 4.320 -0.000 0.000 0.234 132 K C -0.514 176.168 176.600 0.136 0.000 1.054 132 K CA -0.515 55.871 56.287 0.165 0.000 0.879 132 K CB 1.641 34.336 32.500 0.325 0.000 1.252 132 K HN 0.942 nan 8.250 nan 0.000 0.471 133 Q N -1.185 118.567 119.800 -0.080 0.000 2.482 133 Q HA 0.645 4.985 4.340 -0.000 0.000 0.286 133 Q C -1.153 174.242 176.000 -1.007 0.000 1.007 133 Q CA -1.096 54.531 55.803 -0.293 0.000 0.801 133 Q CB 1.518 30.264 28.738 0.012 0.000 1.455 133 Q HN 0.540 nan 8.270 nan 0.000 0.398 134 A N 1.384 123.602 122.820 -1.002 0.000 2.555 134 A HA 0.209 4.529 4.320 -0.000 0.000 0.233 134 A C -0.150 177.158 177.584 -0.460 0.000 1.060 134 A CA -0.276 51.211 52.037 -0.915 0.000 0.759 134 A CB -0.029 18.786 19.000 -0.308 0.000 0.995 134 A HN 0.638 nan 8.150 nan 0.000 0.506 135 L N 2.396 123.484 121.223 -0.226 0.000 2.410 135 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 135 L C 0.799 177.757 176.870 0.147 0.000 1.144 135 L CA 0.617 55.455 54.840 -0.003 0.000 0.863 135 L CB 0.274 42.366 42.059 0.055 0.000 1.140 135 L HN 0.869 nan 8.230 nan 0.000 0.463 136 A N 5.046 127.933 122.820 0.113 0.000 2.445 136 A HA 0.277 4.597 4.320 -0.000 0.000 0.242 136 A C -0.593 177.158 177.584 0.278 0.000 1.075 136 A CA -0.128 51.978 52.037 0.114 0.000 0.777 136 A CB -0.174 18.849 19.000 0.037 0.000 1.013 136 A HN 0.726 nan 8.150 nan 0.000 0.493 137 F N 1.927 121.814 119.950 -0.106 0.000 2.451 137 F HA 0.393 4.920 4.527 -0.000 0.000 0.367 137 F C 0.104 175.824 175.800 -0.134 0.000 1.100 137 F CA -0.349 57.419 58.000 -0.387 0.000 1.171 137 F CB 0.586 39.158 39.000 -0.714 0.000 1.405 137 F HN 0.750 nan 8.300 nan 0.000 0.482 138 E N 2.100 122.148 120.200 -0.252 0.000 2.330 138 E HA 0.246 4.596 4.350 -0.000 0.000 0.256 138 E C 0.856 177.185 176.600 -0.452 0.000 1.146 138 E CA -0.785 55.519 56.400 -0.160 0.000 0.945 138 E CB 0.799 30.476 29.700 -0.038 0.000 1.182 138 E HN 0.466 nan 8.360 nan 0.000 0.480 139 R N 0.544 120.862 120.500 -0.304 0.000 2.119 139 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 139 R C 2.091 178.222 176.300 -0.283 0.000 1.146 139 R CA 2.571 58.431 56.100 -0.400 0.000 0.962 139 R CB -1.191 29.059 30.300 -0.082 0.000 0.863 139 R HN 0.604 nan 8.270 nan 0.000 0.442 140 T N -0.653 113.791 114.554 -0.183 0.000 3.051 140 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 140 T C 1.047 175.655 174.700 -0.153 0.000 1.127 140 T CA 1.461 63.487 62.100 -0.123 0.000 1.107 140 T CB -0.256 68.581 68.868 -0.051 0.000 0.898 140 T HN 0.333 nan 8.240 nan 0.000 0.517 141 D N -0.293 119.921 120.400 -0.310 0.000 2.201 141 D HA 0.039 4.679 4.640 -0.000 0.000 0.209 141 D C 1.565 177.598 176.300 -0.444 0.000 0.961 141 D CA 0.497 54.292 54.000 -0.341 0.000 0.861 141 D CB -0.243 40.194 40.800 -0.605 0.000 0.997 141 D HN 0.434 nan 8.370 nan 0.000 0.486 142 F N 2.725 122.146 119.950 -0.882 0.000 2.126 142 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 142 F C 1.730 177.380 175.800 -0.251 0.000 1.096 142 F CA 1.366 59.039 58.000 -0.544 0.000 1.255 142 F CB -0.130 38.481 39.000 -0.648 0.000 0.997 142 F HN -0.201 nan 8.300 nan 0.000 0.479 143 D N -0.048 120.181 120.400 -0.286 0.000 2.097 143 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 143 D C 2.271 178.443 176.300 -0.214 0.000 0.984 143 D CA 1.507 55.333 54.000 -0.291 0.000 0.826 143 D CB -0.550 40.153 40.800 -0.161 0.000 0.973 143 D HN 0.467 nan 8.370 nan 0.000 0.460 144 Q N 0.372 120.093 119.800 -0.132 0.000 2.020 144 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 144 Q C 2.472 178.435 176.000 -0.063 0.000 0.982 144 Q CA 0.885 56.643 55.803 -0.075 0.000 0.838 144 Q CB -0.182 28.543 28.738 -0.021 0.000 0.899 144 Q HN 0.109 nan 8.270 nan 0.000 0.423 145 V N 1.221 121.123 119.914 -0.020 0.000 2.380 145 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 145 V C 2.392 178.455 176.094 -0.051 0.000 1.063 145 V CA 1.868 64.196 62.300 0.046 0.000 1.055 145 V CB -0.595 31.352 31.823 0.206 0.000 0.657 145 V HN 0.328 nan 8.190 nan 0.000 0.455 146 R N 0.446 120.824 120.500 -0.205 0.000 2.066 146 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 146 R C 2.595 178.798 176.300 -0.162 0.000 1.131 146 R CA 1.736 57.673 56.100 -0.271 0.000 0.955 146 R CB -0.392 29.567 30.300 -0.568 0.000 0.851 146 R HN 0.685 nan 8.270 nan 0.000 0.432 147 S N 0.084 115.696 115.700 -0.147 0.000 2.465 147 S HA -0.110 4.360 4.470 -0.000 0.000 0.241 147 S C 1.914 176.476 174.600 -0.063 0.000 1.000 147 S CA 0.900 59.042 58.200 -0.096 0.000 0.964 147 S CB -0.219 62.930 63.200 -0.085 0.000 0.763 147 S HN 0.312 nan 8.310 nan 0.000 0.512 148 L N -0.616 120.574 121.223 -0.055 0.000 2.269 148 L HA 0.312 4.652 4.340 -0.000 0.000 0.200 148 L C 2.722 179.581 176.870 -0.019 0.000 1.069 148 L CA 0.642 55.462 54.840 -0.032 0.000 0.804 148 L CB -0.273 41.771 42.059 -0.025 0.000 0.987 148 L HN 0.277 nan 8.230 nan 0.000 0.468 149 M N -0.176 119.414 119.600 -0.015 0.000 2.447 149 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 149 M C 2.044 178.345 176.300 0.003 0.000 1.095 149 M CA 0.951 56.253 55.300 0.002 0.000 1.125 149 M CB -0.123 32.487 32.600 0.018 0.000 1.389 149 M HN 0.243 nan 8.290 nan 0.000 0.459 150 E N 0.335 120.525 120.200 -0.017 0.000 2.267 150 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 150 E C 0.882 177.486 176.600 0.006 0.000 0.998 150 E CA 1.108 57.504 56.400 -0.007 0.000 0.830 150 E CB -0.453 29.227 29.700 -0.032 0.000 0.751 150 E HN 0.512 nan 8.360 nan 0.000 0.491 151 N N 0.828 119.529 118.700 0.001 0.000 2.398 151 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 151 N C 0.089 175.609 175.510 0.016 0.000 1.122 151 N CA 0.293 53.347 53.050 0.007 0.000 0.866 151 N CB 0.674 39.161 38.487 -0.001 0.000 0.970 151 N HN 0.061 nan 8.380 nan 0.000 0.462 152 S N 0.288 116.002 115.700 0.022 0.000 2.586 152 S HA 0.171 4.641 4.470 -0.000 0.000 0.274 152 S C 0.430 175.057 174.600 0.044 0.000 1.281 152 S CA -0.457 57.761 58.200 0.030 0.000 1.035 152 S CB 1.250 64.469 63.200 0.031 0.000 0.962 152 S HN -0.019 nan 8.310 nan 0.000 0.512 153 D N 1.610 122.036 120.400 0.044 0.000 2.392 153 D HA 0.131 4.771 4.640 -0.000 0.000 0.206 153 D C 0.203 176.544 176.300 0.068 0.000 1.046 153 D CA 0.149 54.181 54.000 0.054 0.000 0.865 153 D CB 0.187 41.012 40.800 0.041 0.000 0.969 153 D HN 0.477 nan 8.370 nan 0.000 0.509 154 R N 0.828 121.365 120.500 0.061 0.000 2.494 154 R HA -0.063 4.277 4.340 -0.000 0.000 0.291 154 R C 1.273 177.636 176.300 0.104 0.000 0.953 154 R CA -0.016 56.125 56.100 0.069 0.000 1.098 154 R CB 0.231 30.562 30.300 0.053 0.000 0.911 154 R HN 0.148 nan 8.270 nan 0.000 0.407 155 C N 2.582 121.960 119.300 0.130 0.000 2.413 155 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 155 C C 2.779 177.905 174.990 0.228 0.000 1.265 155 C CA 1.113 60.264 59.018 0.221 0.000 1.752 155 C CB -0.659 27.218 27.740 0.230 0.000 1.998 155 C HN 0.815 nan 8.230 nan 0.000 0.489 156 Q N 0.048 119.923 119.800 0.124 0.000 2.030 156 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 156 Q C 1.766 177.767 176.000 0.002 0.000 0.986 156 Q CA 2.130 57.957 55.803 0.039 0.000 0.843 156 Q CB -0.249 28.502 28.738 0.021 0.000 0.904 156 Q HN 0.637 nan 8.270 nan 0.000 0.420 157 D N 0.272 120.692 120.400 0.034 0.000 2.144 157 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 157 D C 1.953 178.282 176.300 0.047 0.000 0.984 157 D CA 1.074 55.091 54.000 0.028 0.000 0.834 157 D CB -0.107 40.716 40.800 0.038 0.000 0.955 157 D HN 0.402 nan 8.370 nan 0.000 0.465 158 I N 0.644 121.277 120.570 0.105 0.000 2.315 158 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 158 I C 2.682 178.886 176.117 0.144 0.000 1.117 158 I CA 0.636 62.036 61.300 0.167 0.000 1.404 158 I CB -0.184 37.972 38.000 0.260 0.000 1.071 158 I HN -0.081 nan 8.210 nan 0.000 0.419 159 R N 1.409 121.905 120.500 -0.007 0.000 2.062 159 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 159 R C 2.011 178.101 176.300 -0.349 0.000 1.136 159 R CA 1.914 57.692 56.100 -0.537 0.000 0.948 159 R CB -0.169 29.474 30.300 -1.095 0.000 0.845 159 R HN 0.284 nan 8.270 nan 0.000 0.430 160 N N 0.925 119.478 118.700 -0.245 0.000 2.223 160 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 160 N C 1.600 177.074 175.510 -0.061 0.000 1.016 160 N CA 0.885 53.816 53.050 -0.199 0.000 0.863 160 N CB -0.162 38.235 38.487 -0.151 0.000 0.983 160 N HN 0.253 nan 8.380 nan 0.000 0.429 161 L N -0.335 120.892 121.223 0.007 0.000 2.240 161 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 161 L C 1.865 178.820 176.870 0.143 0.000 1.106 161 L CA 0.606 55.498 54.840 0.086 0.000 0.793 161 L CB -0.172 41.935 42.059 0.081 0.000 0.927 161 L HN 0.145 nan 8.230 nan 0.000 0.446 162 A N -0.336 122.564 122.820 0.134 0.000 1.929 162 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 162 A C 2.040 179.742 177.584 0.195 0.000 1.176 162 A CA 1.244 53.415 52.037 0.223 0.000 0.628 162 A CB -0.789 18.402 19.000 0.319 0.000 0.816 162 A HN 0.521 nan 8.150 nan 0.000 0.444 163 F N 0.824 120.670 119.950 -0.172 0.000 2.102 163 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 163 F C 1.861 177.473 175.800 -0.314 0.000 1.105 163 F CA 1.690 59.401 58.000 -0.482 0.000 1.239 163 F CB -0.276 38.160 39.000 -0.941 0.000 0.991 163 F HN 0.137 nan 8.300 nan 0.000 0.474 164 L N -0.027 121.028 121.223 -0.280 0.000 2.017 164 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 164 L C 2.840 179.587 176.870 -0.204 0.000 1.073 164 L CA 1.418 56.055 54.840 -0.338 0.000 0.745 164 L CB -1.732 40.310 42.059 -0.029 0.000 0.894 164 L HN 0.366 nan 8.230 nan 0.000 0.432 165 G N 0.418 109.244 108.800 0.042 0.000 2.459 165 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 165 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 165 G C 1.584 176.387 174.900 -0.162 0.000 1.183 165 G CA 0.855 45.903 45.100 -0.087 0.000 0.776 165 G HN 0.268 nan 8.290 nan 0.000 0.552 166 I N 1.379 121.889 120.570 -0.100 0.000 2.208 166 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 166 I C 3.294 179.270 176.117 -0.236 0.000 1.097 166 I CA 0.974 62.209 61.300 -0.107 0.000 1.363 166 I CB -0.195 37.817 38.000 0.021 0.000 1.051 166 I HN 0.276 nan 8.210 nan 0.000 0.413 167 A N 0.019 122.572 122.820 -0.446 0.000 1.902 167 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 167 A C 2.260 179.716 177.584 -0.214 0.000 1.181 167 A CA 1.667 53.442 52.037 -0.436 0.000 0.623 167 A CB -0.965 17.601 19.000 -0.725 0.000 0.818 167 A HN 0.539 nan 8.150 nan 0.000 0.443 168 Y N 0.509 120.633 120.300 -0.294 0.000 2.286 168 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 168 Y C 2.168 177.934 175.900 -0.222 0.000 1.124 168 Y CA 1.699 59.668 58.100 -0.218 0.000 1.178 168 Y CB -0.420 37.858 38.460 -0.303 0.000 1.010 168 Y HN 0.485 nan 8.280 nan 0.000 0.536 169 N N -1.127 117.423 118.700 -0.252 0.000 2.135 169 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 169 N C 1.605 176.976 175.510 -0.233 0.000 1.027 169 N CA 1.775 54.687 53.050 -0.230 0.000 0.849 169 N CB -0.125 38.303 38.487 -0.099 0.000 1.002 169 N HN 0.467 nan 8.380 nan 0.000 0.425 170 T N -1.920 112.516 114.554 -0.197 0.000 3.065 170 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 170 T C 0.994 175.568 174.700 -0.209 0.000 1.099 170 T CA 0.069 62.066 62.100 -0.172 0.000 1.063 170 T CB 0.062 68.857 68.868 -0.122 0.000 0.948 170 T HN 0.187 nan 8.240 nan 0.000 0.506 171 L N -0.386 120.688 121.223 -0.248 0.000 4.429 171 L HA -0.136 4.204 4.340 -0.000 0.000 0.422 171 L C 0.266 176.978 176.870 -0.264 0.000 1.149 171 L CA 0.424 55.098 54.840 -0.277 0.000 0.972 171 L CB -2.159 39.696 42.059 -0.341 0.000 2.059 171 L HN 0.454 nan 8.230 nan 0.000 0.870 172 L N -0.380 120.734 121.223 -0.182 0.000 2.452 172 L HA 0.211 4.551 4.340 -0.000 0.000 0.267 172 L C 1.369 178.201 176.870 -0.063 0.000 1.188 172 L CA -0.174 54.593 54.840 -0.121 0.000 0.821 172 L CB 0.348 42.369 42.059 -0.063 0.000 1.102 172 L HN 0.125 nan 8.230 nan 0.000 0.470 173 R N 1.391 121.883 120.500 -0.013 0.000 2.615 173 R HA 0.153 4.493 4.340 -0.000 0.000 0.270 173 R C 1.459 177.832 176.300 0.121 0.000 1.081 173 R CA -0.313 55.837 56.100 0.083 0.000 1.154 173 R CB 0.711 31.070 30.300 0.099 0.000 1.063 173 R HN 0.650 nan 8.270 nan 0.000 0.519 174 I N -0.499 120.178 120.570 0.178 0.000 2.226 174 I HA -0.200 3.969 4.170 -0.000 0.000 0.245 174 I C 2.015 178.224 176.117 0.154 0.000 1.100 174 I CA 1.727 63.155 61.300 0.213 0.000 1.374 174 I CB -0.676 37.463 38.000 0.233 0.000 1.057 174 I HN 0.610 nan 8.210 nan 0.000 0.413 175 A N 1.427 124.318 122.820 0.120 0.000 1.958 175 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 175 A C 2.220 179.865 177.584 0.102 0.000 1.178 175 A CA 2.355 54.453 52.037 0.103 0.000 0.642 175 A CB -0.791 18.273 19.000 0.105 0.000 0.816 175 A HN 0.684 nan 8.150 nan 0.000 0.453 176 E N -0.547 119.715 120.200 0.102 0.000 2.107 176 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 176 E C 1.887 178.565 176.600 0.131 0.000 0.982 176 E CA 1.027 57.485 56.400 0.098 0.000 0.809 176 E CB -0.229 29.508 29.700 0.063 0.000 0.756 176 E HN 0.724 nan 8.360 nan 0.000 0.459 177 I N 1.246 121.913 120.570 0.162 0.000 2.252 177 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 177 I C 2.509 178.798 176.117 0.287 0.000 1.102 177 I CA 0.807 62.254 61.300 0.245 0.000 1.385 177 I CB -0.324 37.859 38.000 0.307 0.000 1.064 177 I HN 0.058 nan 8.210 nan 0.000 0.414 178 A N 0.797 123.736 122.820 0.198 0.000 2.070 178 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 178 A C 2.309 179.911 177.584 0.029 0.000 1.159 178 A CA 1.317 53.415 52.037 0.101 0.000 0.656 178 A CB -0.507 18.501 19.000 0.012 0.000 0.800 178 A HN 0.370 nan 8.150 nan 0.000 0.453 179 R N -0.781 119.795 120.500 0.127 0.000 2.280 179 R HA 0.245 4.585 4.340 -0.000 0.000 0.195 179 R C -0.206 176.311 176.300 0.361 0.000 0.935 179 R CA -0.130 56.105 56.100 0.226 0.000 1.033 179 R CB -0.069 30.339 30.300 0.181 0.000 0.964 179 R HN 0.462 nan 8.270 nan 0.000 0.489 180 I N 3.981 124.724 120.570 0.288 0.000 2.662 180 I HA -0.067 4.103 4.170 -0.000 0.000 0.285 180 I C 0.607 176.880 176.117 0.260 0.000 1.161 180 I CA 0.501 61.940 61.300 0.232 0.000 1.415 180 I CB 0.150 38.256 38.000 0.177 0.000 1.385 180 I HN 0.043 nan 8.210 nan 0.000 0.552 181 R N 5.052 125.629 120.500 0.129 0.000 2.664 181 R HA 0.427 4.767 4.340 -0.000 0.000 0.286 181 R C 0.615 176.908 176.300 -0.010 0.000 0.967 181 R CA -0.833 55.272 56.100 0.008 0.000 0.933 181 R CB 1.286 31.462 30.300 -0.206 0.000 1.146 181 R HN 0.320 nan 8.270 nan 0.000 0.468 182 V N 2.408 122.304 119.914 -0.030 0.000 2.280 182 V HA -0.415 3.705 4.120 -0.000 0.000 0.258 182 V C 2.344 178.418 176.094 -0.033 0.000 1.081 182 V CA 2.864 65.143 62.300 -0.035 0.000 1.070 182 V CB -0.970 30.821 31.823 -0.054 0.000 0.666 182 V HN 0.942 nan 8.190 nan 0.000 0.450 183 K N 0.051 120.422 120.400 -0.049 0.000 2.442 183 K HA -0.160 4.160 4.320 -0.000 0.000 0.198 183 K C 0.971 177.541 176.600 -0.050 0.000 1.044 183 K CA 1.754 58.009 56.287 -0.053 0.000 0.948 183 K CB -0.300 32.161 32.500 -0.065 0.000 0.762 183 K HN 0.411 nan 8.250 nan 0.000 0.472 184 D N 0.869 121.261 120.400 -0.014 0.000 2.328 184 D HA 0.155 4.794 4.640 -0.000 0.000 0.226 184 D C 0.241 176.600 176.300 0.100 0.000 1.066 184 D CA 0.318 54.335 54.000 0.027 0.000 0.861 184 D CB 0.110 40.954 40.800 0.073 0.000 0.912 184 D HN 0.308 nan 8.370 nan 0.000 0.521 185 I N 0.349 120.951 120.570 0.054 0.000 2.525 185 I HA 0.295 4.465 4.170 -0.000 0.000 0.301 185 I C 0.224 176.375 176.117 0.057 0.000 0.992 185 I CA -0.495 60.858 61.300 0.087 0.000 1.162 185 I CB 1.792 39.820 38.000 0.046 0.000 1.332 185 I HN -0.196 nan 8.210 nan 0.000 0.458 186 S N 4.168 119.927 115.700 0.098 0.000 2.615 186 S HA 0.651 5.121 4.470 -0.000 0.000 0.269 186 S C -1.086 173.558 174.600 0.073 0.000 1.161 186 S CA -1.298 56.943 58.200 0.067 0.000 0.817 186 S CB 2.049 65.291 63.200 0.070 0.000 1.131 186 S HN 0.402 nan 8.310 nan 0.000 0.467 187 R N 0.462 120.991 120.500 0.048 0.000 2.643 187 R HA 0.812 5.152 4.340 -0.000 0.000 0.272 187 R C -0.358 175.967 176.300 0.043 0.000 0.995 187 R CA -0.592 55.532 56.100 0.041 0.000 1.032 187 R CB 0.917 31.233 30.300 0.027 0.000 1.126 187 R HN 0.783 nan 8.270 nan 0.000 0.505 188 T N 0.239 114.814 114.554 0.035 0.000 2.950 188 T HA 0.131 4.480 4.350 -0.000 0.000 0.288 188 T C 0.587 175.301 174.700 0.023 0.000 1.035 188 T CA -0.673 61.445 62.100 0.030 0.000 1.028 188 T CB 1.413 70.296 68.868 0.025 0.000 1.109 188 T HN 0.345 nan 8.240 nan 0.000 0.514 189 D N 1.825 122.237 120.400 0.020 0.000 2.170 189 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 189 D C 2.154 178.464 176.300 0.016 0.000 1.004 189 D CA 1.759 55.768 54.000 0.016 0.000 0.860 189 D CB -0.485 40.323 40.800 0.014 0.000 0.931 189 D HN 0.738 nan 8.370 nan 0.000 0.448 190 G N -0.982 107.829 108.800 0.017 0.000 2.625 190 G HA2 0.117 4.077 3.960 -0.000 0.000 0.214 190 G HA3 0.117 4.077 3.960 -0.000 0.000 0.214 190 G C 1.196 176.108 174.900 0.020 0.000 1.132 190 G CA 0.860 45.971 45.100 0.018 0.000 0.782 190 G HN 0.564 nan 8.290 nan 0.000 0.538 191 G N -0.300 108.513 108.800 0.021 0.000 2.132 191 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 191 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 191 G C 0.356 175.273 174.900 0.028 0.000 0.989 191 G CA 0.265 45.379 45.100 0.023 0.000 0.676 191 G HN 0.983 nan 8.290 nan 0.000 0.522 192 R N -0.735 119.783 120.500 0.029 0.000 2.668 192 R HA 0.829 5.168 4.340 -0.000 0.000 0.279 192 R C 0.587 176.908 176.300 0.034 0.000 0.976 192 R CA -1.187 54.933 56.100 0.033 0.000 0.978 192 R CB 1.097 31.416 30.300 0.031 0.000 1.133 192 R HN 0.166 nan 8.270 nan 0.000 0.484 193 M N 1.891 121.515 119.600 0.039 0.000 2.240 193 M HA 0.157 4.637 4.480 -0.000 0.000 0.333 193 M C -0.643 175.677 176.300 0.033 0.000 1.110 193 M CA -0.369 54.957 55.300 0.043 0.000 1.173 193 M CB 0.716 33.346 32.600 0.050 0.000 1.458 193 M HN 0.465 nan 8.290 nan 0.000 0.458 194 L N 3.965 125.218 121.223 0.050 0.000 2.404 194 L HA 0.549 4.888 4.340 -0.000 0.000 0.272 194 L C -1.177 175.719 176.870 0.044 0.000 0.980 194 L CA -0.018 54.827 54.840 0.008 0.000 0.836 194 L CB 1.212 43.290 42.059 0.031 0.000 1.238 194 L HN 0.548 nan 8.230 nan 0.000 0.408 195 I N 4.327 124.878 120.570 -0.031 0.000 2.353 195 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 195 I C -0.699 175.378 176.117 -0.068 0.000 0.992 195 I CA -0.689 60.635 61.300 0.041 0.000 1.268 195 I CB 1.030 39.047 38.000 0.028 0.000 1.387 195 I HN 0.590 nan 8.210 nan 0.000 0.478 196 H N 6.081 125.157 119.070 0.011 0.000 2.476 196 H HA 0.462 5.018 4.556 -0.000 0.000 0.328 196 H C -0.283 175.056 175.328 0.017 0.000 1.073 196 H CA -0.628 55.425 56.048 0.009 0.000 1.229 196 H CB 1.247 31.013 29.762 0.006 0.000 1.432 196 H HN 0.468 nan 8.280 nan 0.000 0.477 197 I N 0.553 121.175 120.570 0.085 0.000 2.330 197 I HA 0.678 4.848 4.170 -0.000 0.000 0.286 197 I C 0.232 176.390 176.117 0.067 0.000 1.025 197 I CA -0.638 60.704 61.300 0.070 0.000 1.197 197 I CB 1.062 39.082 38.000 0.034 0.000 1.358 197 I HN 0.553 nan 8.210 nan 0.000 0.467 198 G N 4.792 113.637 108.800 0.075 0.000 2.461 198 G HA2 0.610 4.570 3.960 -0.000 0.000 0.329 198 G HA3 0.610 4.570 3.960 -0.000 0.000 0.329 198 G C -0.548 174.386 174.900 0.056 0.000 1.170 198 G CA -1.185 43.951 45.100 0.060 0.000 0.935 198 G HN 0.833 nan 8.290 nan 0.000 0.492 199 R N -0.350 120.178 120.500 0.046 0.000 1.756 199 R HA -0.159 4.180 4.340 -0.000 0.000 0.379 199 R C 0.237 176.566 176.300 0.049 0.000 1.251 199 R CA 0.725 56.853 56.100 0.046 0.000 1.119 199 R CB -1.332 29.000 30.300 0.054 0.000 3.262 199 R HN 0.690 nan 8.270 nan 0.000 0.487 200 T N 1.712 116.291 114.554 0.041 0.000 2.818 200 T HA 0.233 4.583 4.350 -0.000 0.000 0.177 200 T C 1.043 175.769 174.700 0.044 0.000 0.760 200 T CA 0.525 62.649 62.100 0.040 0.000 1.490 200 T CB 0.299 69.183 68.868 0.028 0.000 2.555 200 T HN 0.733 nan 8.240 nan 0.000 0.410 201 K N -0.619 119.804 120.400 0.038 0.000 2.255 201 K HA 0.139 4.459 4.320 -0.000 0.000 0.161 201 K C -0.582 176.039 176.600 0.034 0.000 1.937 201 K CA -0.142 56.170 56.287 0.042 0.000 1.030 201 K CB 0.179 32.711 32.500 0.054 0.000 1.857 201 K HN 0.275 nan 8.250 nan 0.000 0.500 202 T N 1.365 115.936 114.554 0.028 0.000 2.887 202 T HA 0.436 4.785 4.350 -0.000 0.000 0.288 202 T C 0.837 175.548 174.700 0.018 0.000 1.021 202 T CA -0.823 61.291 62.100 0.023 0.000 1.000 202 T CB 2.233 71.114 68.868 0.021 0.000 1.034 202 T HN 0.027 nan 8.240 nan 0.000 0.467 203 L N 1.530 122.763 121.223 0.016 0.000 2.179 203 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 203 L C 1.297 178.175 176.870 0.012 0.000 1.096 203 L CA 0.706 55.554 54.840 0.013 0.000 0.779 203 L CB 0.169 42.235 42.059 0.011 0.000 0.922 203 L HN 0.383 nan 8.230 nan 0.000 0.443 204 V N 0.941 120.862 119.914 0.012 0.000 2.180 204 V HA 0.142 4.262 4.120 -0.000 0.000 0.265 204 V C 0.581 176.680 176.094 0.008 0.000 1.214 204 V CA -0.540 61.767 62.300 0.010 0.000 1.130 204 V CB 0.475 32.305 31.823 0.011 0.000 1.266 204 V HN 0.317 nan 8.190 nan 0.000 0.473 205 S N 2.068 117.771 115.700 0.006 0.000 3.517 205 S HA -0.006 4.464 4.470 -0.000 0.000 0.284 205 S C 1.518 176.112 174.600 -0.009 0.000 1.260 205 S CA 0.521 58.721 58.200 -0.000 0.000 0.975 205 S CB 0.437 63.639 63.200 0.003 0.000 1.540 205 S HN 0.861 nan 8.310 nan 0.000 0.506 206 T N 2.658 117.206 114.554 -0.010 0.000 2.897 206 T HA -0.186 4.163 4.350 -0.000 0.000 0.271 206 T C 1.977 176.654 174.700 -0.037 0.000 1.084 206 T CA 1.534 63.626 62.100 -0.013 0.000 1.123 206 T CB -0.736 68.133 68.868 0.001 0.000 0.865 206 T HN 0.807 nan 8.240 nan 0.000 0.496 207 A N 0.878 123.663 122.820 -0.058 0.000 1.894 207 A HA 0.273 4.592 4.320 -0.000 0.000 0.220 207 A C 1.593 179.128 177.584 -0.081 0.000 1.237 207 A CA 1.709 53.689 52.037 -0.095 0.000 0.660 207 A CB -1.315 17.633 19.000 -0.087 0.000 0.835 207 A HN 1.714 nan 8.150 nan 0.000 0.461 208 G N -3.188 105.579 108.800 -0.056 0.000 3.160 208 G HA2 0.265 4.225 3.960 -0.000 0.000 0.573 208 G HA3 0.265 4.225 3.960 -0.000 0.000 0.573 208 G C 0.146 175.016 174.900 -0.050 0.000 1.286 208 G CA -0.074 44.994 45.100 -0.053 0.000 1.151 208 G HN 1.013 nan 8.290 nan 0.000 0.555 209 V N 0.395 120.288 119.914 -0.034 0.000 2.317 209 V HA -0.071 4.049 4.120 -0.000 0.000 0.251 209 V C 1.357 177.411 176.094 -0.068 0.000 1.065 209 V CA 2.481 64.769 62.300 -0.019 0.000 1.049 209 V CB -0.972 30.856 31.823 0.008 0.000 0.651 209 V HN 0.967 nan 8.190 nan 0.000 0.450 210 E N -0.092 120.029 120.200 -0.132 0.000 2.288 210 E HA 0.657 5.006 4.350 -0.000 0.000 0.268 210 E C -1.129 175.363 176.600 -0.180 0.000 0.885 210 E CA -1.134 55.111 56.400 -0.259 0.000 0.767 210 E CB 2.097 31.526 29.700 -0.452 0.000 1.220 210 E HN 0.068 nan 8.360 nan 0.000 0.427 211 K N 1.179 121.474 120.400 -0.176 0.000 2.397 211 K HA 0.570 4.890 4.320 -0.000 0.000 0.253 211 K C -1.102 175.437 176.600 -0.101 0.000 0.932 211 K CA -0.879 55.337 56.287 -0.118 0.000 0.795 211 K CB 2.255 34.697 32.500 -0.096 0.000 1.159 211 K HN 0.683 nan 8.250 nan 0.000 0.424 212 A N 4.216 126.991 122.820 -0.076 0.000 2.301 212 A HA 0.615 4.934 4.320 -0.000 0.000 0.312 212 A C -0.127 177.440 177.584 -0.029 0.000 1.182 212 A CA -0.681 51.328 52.037 -0.047 0.000 0.826 212 A CB 0.391 19.370 19.000 -0.035 0.000 1.134 212 A HN 0.649 nan 8.150 nan 0.000 0.501 213 L N 2.125 123.344 121.223 -0.005 0.000 2.379 213 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 213 L C 1.153 178.039 176.870 0.028 0.000 1.084 213 L CA -0.622 54.226 54.840 0.012 0.000 0.802 213 L CB 1.571 43.650 42.059 0.034 0.000 1.175 213 L HN 0.927 nan 8.230 nan 0.000 0.448 214 S N 1.339 117.065 115.700 0.043 0.000 2.626 214 S HA 0.230 4.699 4.470 -0.000 0.000 0.257 214 S C 1.080 175.719 174.600 0.065 0.000 1.288 214 S CA -0.614 57.620 58.200 0.056 0.000 0.980 214 S CB 0.670 63.919 63.200 0.081 0.000 0.975 214 S HN 0.557 nan 8.310 nan 0.000 0.577 215 L N 0.726 121.987 121.223 0.062 0.000 2.056 215 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 215 L C 2.913 179.829 176.870 0.076 0.000 1.078 215 L CA 1.437 56.313 54.840 0.060 0.000 0.749 215 L CB -1.340 40.748 42.059 0.049 0.000 0.901 215 L HN 0.974 nan 8.230 nan 0.000 0.433 216 G N -0.372 108.484 108.800 0.093 0.000 2.421 216 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 216 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 216 G C 1.584 176.571 174.900 0.147 0.000 1.171 216 G CA 0.940 46.106 45.100 0.111 0.000 0.775 216 G HN 0.180 nan 8.290 nan 0.000 0.543 217 V N 0.961 120.980 119.914 0.176 0.000 2.407 217 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 217 V C 3.143 179.324 176.094 0.145 0.000 1.055 217 V CA 2.266 64.682 62.300 0.194 0.000 1.049 217 V CB -0.896 31.018 31.823 0.152 0.000 0.662 217 V HN 0.383 nan 8.190 nan 0.000 0.455 218 T N -0.327 114.292 114.554 0.109 0.000 2.665 218 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 218 T C 1.960 176.718 174.700 0.097 0.000 1.035 218 T CA 1.688 63.843 62.100 0.091 0.000 1.151 218 T CB -0.259 68.650 68.868 0.068 0.000 0.862 218 T HN 0.444 nan 8.240 nan 0.000 0.438 219 K N 0.531 120.987 120.400 0.092 0.000 2.103 219 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 219 K C 2.254 178.921 176.600 0.111 0.000 1.048 219 K CA 1.068 57.407 56.287 0.086 0.000 0.930 219 K CB -0.383 32.160 32.500 0.072 0.000 0.716 219 K HN 0.344 nan 8.250 nan 0.000 0.444 220 L N 0.343 121.648 121.223 0.136 0.000 2.093 220 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 220 L C 2.298 179.295 176.870 0.213 0.000 1.085 220 L CA 0.812 55.753 54.840 0.168 0.000 0.755 220 L CB -0.415 41.759 42.059 0.192 0.000 0.904 220 L HN -0.025 nan 8.230 nan 0.000 0.435 221 V N -0.485 119.551 119.914 0.203 0.000 2.453 221 V HA -0.216 3.903 4.120 -0.000 0.000 0.247 221 V C 2.335 178.550 176.094 0.201 0.000 1.048 221 V CA 1.457 63.898 62.300 0.236 0.000 1.049 221 V CB -0.334 31.592 31.823 0.172 0.000 0.672 221 V HN 0.387 nan 8.190 nan 0.000 0.457 222 E N 0.155 120.435 120.200 0.133 0.000 2.110 222 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 222 E C 2.421 179.071 176.600 0.083 0.000 0.988 222 E CA 1.351 57.800 56.400 0.083 0.000 0.804 222 E CB -0.117 29.621 29.700 0.064 0.000 0.745 222 E HN 0.446 nan 8.360 nan 0.000 0.458 223 R N -0.054 120.521 120.500 0.125 0.000 2.115 223 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 223 R C 2.216 178.620 176.300 0.174 0.000 1.111 223 R CA 1.376 57.550 56.100 0.125 0.000 0.976 223 R CB -0.371 30.010 30.300 0.134 0.000 0.870 223 R HN 0.440 nan 8.270 nan 0.000 0.445 224 W N 0.810 122.148 121.300 0.063 0.000 2.418 224 W HA -0.132 4.528 4.660 -0.000 0.000 0.292 224 W C 1.222 177.763 176.519 0.037 0.000 1.213 224 W CA 0.771 58.160 57.345 0.074 0.000 1.283 224 W CB -0.079 29.458 29.460 0.128 0.000 1.119 224 W HN 0.081 nan 8.180 nan 0.000 0.542 225 I N 1.002 121.443 120.570 -0.215 0.000 2.252 225 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 225 I C 2.865 178.812 176.117 -0.283 0.000 1.102 225 I CA 1.682 62.765 61.300 -0.361 0.000 1.385 225 I CB -0.723 37.187 38.000 -0.149 0.000 1.064 225 I HN -0.062 nan 8.210 nan 0.000 0.414 226 S N 0.362 115.975 115.700 -0.145 0.000 2.382 226 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 226 S C 1.878 176.404 174.600 -0.123 0.000 1.027 226 S CA 1.345 59.484 58.200 -0.102 0.000 0.991 226 S CB -0.079 63.099 63.200 -0.036 0.000 0.823 226 S HN 0.250 nan 8.310 nan 0.000 0.469 227 V N 1.723 121.554 119.914 -0.138 0.000 3.354 227 V HA 0.089 4.209 4.120 -0.000 0.000 0.258 227 V C 2.281 178.237 176.094 -0.229 0.000 1.159 227 V CA 1.267 63.499 62.300 -0.113 0.000 1.125 227 V CB 0.172 31.999 31.823 0.007 0.000 0.774 227 V HN 0.719 nan 8.190 nan 0.000 0.464 228 S N -0.298 115.100 115.700 -0.504 0.000 2.502 228 S HA 0.269 4.739 4.470 -0.000 0.000 0.215 228 S C 1.660 176.029 174.600 -0.384 0.000 1.009 228 S CA 0.576 58.399 58.200 -0.627 0.000 0.908 228 S CB 0.558 62.820 63.200 -1.563 0.000 0.801 228 S HN 1.041 nan 8.310 nan 0.000 0.505 229 G N 1.707 110.314 108.800 -0.323 0.000 2.273 229 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.280 229 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.280 229 G C 0.686 175.472 174.900 -0.190 0.000 1.047 229 G CA 0.492 45.470 45.100 -0.203 0.000 0.869 229 G HN 1.366 nan 8.290 nan 0.000 0.502 230 V N -3.417 116.343 119.914 -0.256 0.000 2.871 230 V HA 0.377 4.497 4.120 -0.000 0.000 0.256 230 V C 2.679 178.701 176.094 -0.120 0.000 1.082 230 V CA 1.887 64.085 62.300 -0.170 0.000 1.105 230 V CB -0.441 31.272 31.823 -0.185 0.000 0.713 230 V HN 1.324 nan 8.190 nan 0.000 0.473 231 A N 0.454 123.196 122.820 -0.131 0.000 2.216 231 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 231 A C 1.670 179.209 177.584 -0.074 0.000 1.160 231 A CA 1.382 53.363 52.037 -0.093 0.000 0.725 231 A CB -0.784 18.163 19.000 -0.089 0.000 0.784 231 A HN 0.528 nan 8.150 nan 0.000 0.472 232 D N 0.245 120.600 120.400 -0.075 0.000 2.311 232 D HA -0.058 4.582 4.640 -0.000 0.000 0.212 232 D C 0.089 176.359 176.300 -0.050 0.000 0.972 232 D CA 1.318 55.283 54.000 -0.057 0.000 0.887 232 D CB 0.094 40.862 40.800 -0.054 0.000 0.915 232 D HN 0.498 nan 8.370 nan 0.000 0.497 233 D N -2.213 118.155 120.400 -0.055 0.000 2.861 233 D HA 0.112 4.752 4.640 -0.000 0.000 0.216 233 D C -2.416 173.846 176.300 -0.063 0.000 1.323 233 D CA -1.651 52.317 54.000 -0.053 0.000 0.917 233 D CB 1.927 42.697 40.800 -0.049 0.000 1.582 233 D HN -0.276 nan 8.370 nan 0.000 0.576 234 P HA 0.009 nan 4.420 nan 0.000 0.229 234 P C 0.643 177.889 177.300 -0.089 0.000 1.150 234 P CA 0.642 63.701 63.100 -0.068 0.000 0.765 234 P CB 0.297 31.961 31.700 -0.059 0.000 0.783 235 N N -1.596 117.042 118.700 -0.102 0.000 2.280 235 N HA 0.042 4.781 4.740 -0.000 0.000 0.192 235 N C 0.265 175.640 175.510 -0.226 0.000 1.109 235 N CA 0.218 53.176 53.050 -0.154 0.000 0.855 235 N CB -0.223 38.186 38.487 -0.129 0.000 0.974 235 N HN 0.179 nan 8.380 nan 0.000 0.482 236 N N 0.824 119.436 118.700 -0.146 0.000 2.508 236 N HA 0.017 4.757 4.740 -0.000 0.000 0.264 236 N C -0.245 175.201 175.510 -0.106 0.000 1.216 236 N CA 0.221 53.209 53.050 -0.104 0.000 0.943 236 N CB 0.484 38.953 38.487 -0.031 0.000 1.113 236 N HN 0.089 nan 8.380 nan 0.000 0.447 237 Y N 1.144 121.470 120.300 0.044 0.000 2.336 237 Y HA 0.041 4.591 4.550 -0.000 0.000 0.331 237 Y C 1.838 177.771 175.900 0.053 0.000 1.211 237 Y CA -0.331 57.806 58.100 0.061 0.000 1.346 237 Y CB 0.936 39.456 38.460 0.100 0.000 1.271 237 Y HN 0.418 nan 8.280 nan 0.000 0.538 238 L N 1.625 122.945 121.223 0.162 0.000 2.042 238 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 238 L C -0.173 176.708 176.870 0.018 0.000 1.076 238 L CA 1.667 56.478 54.840 -0.048 0.000 0.749 238 L CB -0.072 41.802 42.059 -0.309 0.000 0.893 238 L HN 0.499 nan 8.230 nan 0.000 0.432 239 F N -1.228 118.951 119.950 0.381 0.000 2.469 239 F HA 0.348 4.875 4.527 -0.000 0.000 0.332 239 F C 0.579 176.529 175.800 0.250 0.000 1.103 239 F CA -1.111 57.066 58.000 0.296 0.000 0.979 239 F CB 1.128 40.155 39.000 0.045 0.000 1.137 239 F HN 0.088 nan 8.300 nan 0.000 0.463 240 C N 0.732 120.339 119.300 0.511 0.000 3.321 240 C HA 0.737 5.196 4.460 -0.000 0.000 0.363 240 C C -0.324 174.818 174.990 0.253 0.000 1.705 240 C CA -1.549 57.665 59.018 0.327 0.000 1.298 240 C CB 1.575 29.508 27.740 0.322 0.000 2.086 240 C HN 0.863 nan 8.230 nan 0.000 0.438 241 R N -0.005 120.604 120.500 0.182 0.000 2.577 241 R HA 0.724 5.064 4.340 -0.000 0.000 0.269 241 R C -1.275 175.129 176.300 0.174 0.000 1.084 241 R CA -0.363 55.813 56.100 0.125 0.000 1.163 241 R CB 0.737 31.087 30.300 0.083 0.000 1.100 241 R HN 0.579 nan 8.270 nan 0.000 0.547 242 V N 2.173 122.159 119.914 0.121 0.000 2.577 242 V HA 0.259 4.379 4.120 -0.000 0.000 0.294 242 V C -0.423 175.716 176.094 0.076 0.000 1.052 242 V CA -0.768 61.611 62.300 0.132 0.000 0.891 242 V CB 1.682 33.604 31.823 0.164 0.000 1.017 242 V HN 0.699 nan 8.190 nan 0.000 0.436 243 R N 2.051 122.592 120.500 0.068 0.000 2.574 243 R HA 0.382 4.722 4.340 -0.000 0.000 0.266 243 R C 1.540 177.864 176.300 0.040 0.000 1.157 243 R CA -0.562 55.566 56.100 0.046 0.000 1.187 243 R CB 0.600 30.924 30.300 0.041 0.000 1.179 243 R HN 0.640 nan 8.270 nan 0.000 0.600 244 K N 1.025 121.443 120.400 0.030 0.000 2.127 244 K HA -0.280 4.040 4.320 -0.000 0.000 0.212 244 K C 1.087 177.704 176.600 0.028 0.000 1.050 244 K CA 2.366 58.668 56.287 0.025 0.000 0.929 244 K CB -0.151 32.361 32.500 0.021 0.000 0.715 244 K HN 0.614 nan 8.250 nan 0.000 0.457 245 N N -0.624 118.094 118.700 0.030 0.000 2.449 245 N HA 0.019 4.759 4.740 -0.000 0.000 0.191 245 N C 0.723 176.256 175.510 0.038 0.000 1.161 245 N CA 0.957 54.025 53.050 0.030 0.000 0.863 245 N CB 0.206 38.710 38.487 0.027 0.000 0.980 245 N HN 0.367 nan 8.380 nan 0.000 0.458 246 G N -0.783 108.045 108.800 0.048 0.000 2.160 246 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 246 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 246 G C -0.544 174.400 174.900 0.073 0.000 1.008 246 G CA 0.385 45.523 45.100 0.063 0.000 0.724 246 G HN 0.327 nan 8.290 nan 0.000 0.514 247 V N 0.553 120.508 119.914 0.068 0.000 2.370 247 V HA 0.778 4.898 4.120 -0.000 0.000 0.283 247 V C 0.911 177.059 176.094 0.089 0.000 1.023 247 V CA -0.555 61.784 62.300 0.065 0.000 0.857 247 V CB 1.135 32.983 31.823 0.043 0.000 0.985 247 V HN 1.033 nan 8.190 nan 0.000 0.443 248 A N 3.903 126.785 122.820 0.104 0.000 2.386 248 A HA 0.742 5.062 4.320 -0.000 0.000 0.246 248 A C 0.571 178.211 177.584 0.093 0.000 1.089 248 A CA 0.285 52.411 52.037 0.149 0.000 0.790 248 A CB 0.491 19.557 19.000 0.110 0.000 1.042 248 A HN 1.662 nan 8.150 nan 0.000 0.497 249 A N 2.017 124.909 122.820 0.120 0.000 3.127 249 A HA 0.615 4.935 4.320 -0.000 0.000 0.319 249 A C -2.668 174.975 177.584 0.098 0.000 1.104 249 A CA -1.201 50.888 52.037 0.085 0.000 0.802 249 A CB -0.069 18.979 19.000 0.081 0.000 1.193 249 A HN 0.579 nan 8.150 nan 0.000 0.479 250 P HA 0.278 nan 4.420 nan 0.000 0.269 250 P C 0.160 177.513 177.300 0.088 0.000 1.211 250 P CA 0.494 63.641 63.100 0.077 0.000 0.781 250 P CB 0.776 32.484 31.700 0.012 0.000 0.877 251 S N 0.072 115.845 115.700 0.122 0.000 2.552 251 S HA 0.631 5.101 4.470 -0.000 0.000 0.272 251 S C -0.522 174.161 174.600 0.138 0.000 1.150 251 S CA -0.019 58.257 58.200 0.126 0.000 0.849 251 S CB 0.887 64.181 63.200 0.156 0.000 1.113 251 S HN 0.326 nan 8.310 nan 0.000 0.458 252 A N 1.445 124.305 122.820 0.067 0.000 2.469 252 A HA 0.333 4.653 4.320 -0.000 0.000 0.245 252 A C 1.348 178.944 177.584 0.020 0.000 1.221 252 A CA 0.917 52.912 52.037 -0.071 0.000 0.946 252 A CB -0.255 18.682 19.000 -0.105 0.000 1.049 252 A HN 1.153 nan 8.150 nan 0.000 0.529 253 T N -4.035 110.614 114.554 0.159 0.000 2.969 253 T HA 0.286 4.636 4.350 -0.000 0.000 0.250 253 T C 0.692 175.549 174.700 0.261 0.000 1.021 253 T CA 0.680 62.888 62.100 0.179 0.000 1.003 253 T CB 0.052 68.979 68.868 0.098 0.000 1.040 253 T HN 0.267 nan 8.240 nan 0.000 0.492 254 S N 1.749 117.615 115.700 0.277 0.000 2.519 254 S HA 0.509 4.979 4.470 -0.000 0.000 0.309 254 S C -0.776 173.853 174.600 0.049 0.000 1.100 254 S CA -0.843 57.447 58.200 0.149 0.000 1.059 254 S CB 1.173 64.428 63.200 0.091 0.000 1.008 254 S HN 0.579 nan 8.310 nan 0.000 0.478 255 Q N 3.536 123.164 119.800 -0.286 0.000 2.195 255 Q HA 0.608 4.948 4.340 -0.000 0.000 0.250 255 Q C -0.438 175.440 176.000 -0.203 0.000 0.988 255 Q CA -1.061 54.400 55.803 -0.569 0.000 0.911 255 Q CB 0.985 29.094 28.738 -1.048 0.000 1.258 255 Q HN 0.586 nan 8.270 nan 0.000 0.475 256 L N 1.820 122.968 121.223 -0.126 0.000 2.461 256 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 256 L C 0.247 177.068 176.870 -0.081 0.000 1.197 256 L CA -0.238 54.561 54.840 -0.068 0.000 0.836 256 L CB 0.887 42.911 42.059 -0.058 0.000 1.105 256 L HN 0.845 nan 8.230 nan 0.000 0.477 257 S N -0.536 115.126 115.700 -0.062 0.000 2.545 257 S HA 0.076 4.545 4.470 -0.000 0.000 0.275 257 S C 1.214 175.787 174.600 -0.045 0.000 1.299 257 S CA -0.239 57.936 58.200 -0.042 0.000 1.048 257 S CB 1.360 64.546 63.200 -0.024 0.000 0.938 257 S HN 0.790 nan 8.310 nan 0.000 0.496 258 T N 0.829 115.376 114.554 -0.013 0.000 2.802 258 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 258 T C 1.709 176.403 174.700 -0.011 0.000 1.062 258 T CA 1.383 63.485 62.100 0.003 0.000 1.133 258 T CB -0.449 68.445 68.868 0.042 0.000 0.852 258 T HN 0.625 nan 8.240 nan 0.000 0.485 259 R N 2.223 122.716 120.500 -0.012 0.000 2.083 259 R HA 0.126 4.465 4.340 -0.000 0.000 0.237 259 R C 2.652 178.927 176.300 -0.043 0.000 1.137 259 R CA 1.776 57.867 56.100 -0.014 0.000 0.951 259 R CB -1.261 29.034 30.300 -0.009 0.000 0.851 259 R HN 0.499 nan 8.270 nan 0.000 0.434 260 A N 0.324 123.099 122.820 -0.075 0.000 1.902 260 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 260 A C 2.279 179.729 177.584 -0.224 0.000 1.181 260 A CA 1.515 53.477 52.037 -0.125 0.000 0.623 260 A CB -0.609 18.315 19.000 -0.127 0.000 0.818 260 A HN 0.350 nan 8.150 nan 0.000 0.443 261 L N -0.882 120.171 121.223 -0.283 0.000 2.017 261 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 261 L C 2.596 179.328 176.870 -0.229 0.000 1.073 261 L CA 1.759 56.279 54.840 -0.533 0.000 0.745 261 L CB -0.746 41.047 42.059 -0.443 0.000 0.894 261 L HN 0.455 nan 8.230 nan 0.000 0.432 262 E N 0.119 120.321 120.200 0.002 0.000 2.130 262 E HA -0.218 4.131 4.350 -0.000 0.000 0.196 262 E C 2.160 178.826 176.600 0.109 0.000 0.998 262 E CA 1.103 57.593 56.400 0.150 0.000 0.806 262 E CB -0.308 29.443 29.700 0.085 0.000 0.738 262 E HN 0.589 nan 8.360 nan 0.000 0.459 263 G N 0.902 109.699 108.800 -0.006 0.000 2.432 263 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 263 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 263 G C 1.544 176.433 174.900 -0.018 0.000 1.135 263 G CA 0.463 45.558 45.100 -0.009 0.000 0.767 263 G HN 0.147 nan 8.290 nan 0.000 0.550 264 I N -0.458 120.027 120.570 -0.141 0.000 2.315 264 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 264 I C 2.357 178.460 176.117 -0.023 0.000 1.117 264 I CA 0.725 61.906 61.300 -0.199 0.000 1.404 264 I CB -0.205 37.475 38.000 -0.533 0.000 1.071 264 I HN 0.052 nan 8.210 nan 0.000 0.419 265 F N 0.979 120.961 119.950 0.053 0.000 2.146 265 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 265 F C 2.625 178.597 175.800 0.286 0.000 1.096 265 F CA 1.630 59.750 58.000 0.198 0.000 1.275 265 F CB -0.498 38.614 39.000 0.186 0.000 1.008 265 F HN 0.073 nan 8.300 nan 0.000 0.480 266 E N 0.098 120.511 120.200 0.355 0.000 2.077 266 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 266 E C 2.299 179.028 176.600 0.216 0.000 0.989 266 E CA 1.094 57.629 56.400 0.224 0.000 0.800 266 E CB -0.162 29.608 29.700 0.118 0.000 0.746 266 E HN 0.317 nan 8.360 nan 0.000 0.452 267 A N 0.056 122.977 122.820 0.169 0.000 1.929 267 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 267 A C 2.334 180.027 177.584 0.182 0.000 1.176 267 A CA 1.746 53.862 52.037 0.131 0.000 0.628 267 A CB -0.697 18.339 19.000 0.061 0.000 0.816 267 A HN 0.294 nan 8.150 nan 0.000 0.444 268 T N -1.218 113.492 114.554 0.260 0.000 2.915 268 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 268 T C 1.839 176.812 174.700 0.457 0.000 1.071 268 T CA 1.337 63.639 62.100 0.337 0.000 1.132 268 T CB -0.376 68.716 68.868 0.374 0.000 0.878 268 T HN 0.668 nan 8.240 nan 0.000 0.479 269 H N 1.193 120.478 119.070 0.359 0.000 2.470 269 H HA 0.151 4.707 4.556 -0.000 0.000 0.289 269 H C 2.454 177.825 175.328 0.071 0.000 1.033 269 H CA 1.010 57.070 56.048 0.021 0.000 1.331 269 H CB 0.040 29.605 29.762 -0.330 0.000 1.414 269 H HN 0.260 nan 8.280 nan 0.000 0.545 270 R N 0.233 120.858 120.500 0.207 0.000 2.090 270 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 270 R C 2.498 178.825 176.300 0.045 0.000 1.110 270 R CA 0.957 57.136 56.100 0.132 0.000 0.973 270 R CB -0.177 30.194 30.300 0.118 0.000 0.869 270 R HN 0.280 nan 8.270 nan 0.000 0.440 271 L N 0.821 122.075 121.223 0.051 0.000 2.042 271 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 271 L C 1.806 178.636 176.870 -0.067 0.000 1.076 271 L CA 1.799 56.647 54.840 0.012 0.000 0.749 271 L CB -0.099 41.989 42.059 0.048 0.000 0.893 271 L HN 0.245 nan 8.230 nan 0.000 0.432 272 I N -2.360 118.123 120.570 -0.144 0.000 2.731 272 I HA -0.146 4.024 4.170 -0.000 0.000 0.260 272 I C 1.228 176.971 176.117 -0.623 0.000 1.138 272 I CA 0.750 61.811 61.300 -0.398 0.000 1.461 272 I CB 0.001 37.681 38.000 -0.534 0.000 1.128 272 I HN 0.189 nan 8.210 nan 0.000 0.438 273 Y N 0.818 120.966 120.300 -0.255 0.000 2.467 273 Y HA 0.443 4.993 4.550 -0.000 0.000 0.250 273 Y C 1.207 177.039 175.900 -0.113 0.000 1.155 273 Y CA 0.240 58.200 58.100 -0.233 0.000 1.249 273 Y CB 0.449 38.646 38.460 -0.438 0.000 1.146 273 Y HN 0.175 nan 8.280 nan 0.000 0.524 274 G N 0.836 109.651 108.800 0.024 0.000 2.685 274 G HA2 0.050 4.010 3.960 -0.000 0.000 0.387 274 G HA3 0.050 4.010 3.960 -0.000 0.000 0.387 274 G C -0.175 174.769 174.900 0.072 0.000 1.324 274 G CA -0.928 44.196 45.100 0.040 0.000 0.878 274 G HN 0.541 nan 8.290 nan 0.000 0.527 275 A N 0.062 122.913 122.820 0.052 0.000 2.536 275 A HA 0.490 4.810 4.320 -0.000 0.000 0.234 275 A C 0.960 178.578 177.584 0.056 0.000 1.076 275 A CA 1.463 53.529 52.037 0.049 0.000 0.769 275 A CB 0.187 19.205 19.000 0.030 0.000 1.020 275 A HN 1.033 nan 8.150 nan 0.000 0.508 276 K N 0.324 120.749 120.400 0.042 0.000 2.202 276 K HA 0.101 4.421 4.320 -0.000 0.000 0.264 276 K C 0.222 176.829 176.600 0.011 0.000 1.010 276 K CA -0.239 56.062 56.287 0.024 0.000 0.940 276 K CB 0.385 32.883 32.500 -0.002 0.000 0.983 276 K HN 0.876 nan 8.250 nan 0.000 0.475 277 D N 1.109 121.511 120.400 0.003 0.000 2.307 277 D HA -0.137 4.503 4.640 -0.000 0.000 0.234 277 D C 0.478 176.774 176.300 -0.005 0.000 1.308 277 D CA 0.638 54.637 54.000 -0.001 0.000 0.886 277 D CB 0.582 41.376 40.800 -0.010 0.000 1.202 277 D HN 0.439 nan 8.370 nan 0.000 0.479 278 D N -0.788 119.609 120.400 -0.005 0.000 2.240 278 D HA -0.027 4.613 4.640 -0.000 0.000 0.206 278 D C 0.658 176.951 176.300 -0.011 0.000 0.963 278 D CA 0.446 54.443 54.000 -0.006 0.000 0.863 278 D CB -0.411 40.387 40.800 -0.004 0.000 0.973 278 D HN 0.453 nan 8.370 nan 0.000 0.501 279 S N -0.123 115.569 115.700 -0.013 0.000 2.580 279 S HA 0.214 4.684 4.470 -0.000 0.000 0.261 279 S C 1.202 175.787 174.600 -0.024 0.000 1.366 279 S CA -0.017 58.172 58.200 -0.018 0.000 0.996 279 S CB 1.130 64.319 63.200 -0.018 0.000 0.902 279 S HN 0.128 nan 8.310 nan 0.000 0.566 280 G N 0.188 108.971 108.800 -0.028 0.000 3.591 280 G HA2 0.218 4.178 3.960 -0.000 0.000 0.282 280 G HA3 0.218 4.178 3.960 -0.000 0.000 0.282 280 G C 0.120 174.990 174.900 -0.051 0.000 1.238 280 G CA -0.556 44.521 45.100 -0.038 0.000 0.993 280 G HN 0.709 nan 8.290 nan 0.000 0.542 281 Q N 0.065 119.837 119.800 -0.047 0.000 2.392 281 Q HA 0.234 4.574 4.340 -0.000 0.000 0.262 281 Q C 0.300 176.248 176.000 -0.088 0.000 1.003 281 Q CA 0.034 55.805 55.803 -0.053 0.000 0.888 281 Q CB 1.227 29.947 28.738 -0.031 0.000 1.260 281 Q HN 0.254 nan 8.270 nan 0.000 0.435 282 R N 0.878 121.303 120.500 -0.125 0.000 2.410 282 R HA 0.099 4.439 4.340 -0.000 0.000 0.288 282 R C -0.835 175.358 176.300 -0.177 0.000 1.051 282 R CA 0.105 56.037 56.100 -0.279 0.000 1.021 282 R CB 0.368 30.420 30.300 -0.414 0.000 1.032 282 R HN 0.712 nan 8.270 nan 0.000 0.481 283 Y N 1.933 122.194 120.300 -0.065 0.000 3.790 283 Y HA -0.253 4.297 4.550 -0.000 0.000 0.226 283 Y C 0.433 176.251 175.900 -0.137 0.000 1.257 283 Y CA -0.139 57.911 58.100 -0.085 0.000 1.765 283 Y CB -1.574 36.856 38.460 -0.050 0.000 1.552 283 Y HN 0.584 nan 8.280 nan 0.000 0.650 284 L N -0.650 120.542 121.223 -0.052 0.000 2.599 284 L HA 0.360 4.700 4.340 -0.000 0.000 0.230 284 L C 1.245 177.881 176.870 -0.391 0.000 1.141 284 L CA 0.756 55.512 54.840 -0.140 0.000 0.877 284 L CB 0.063 42.062 42.059 -0.100 0.000 1.009 284 L HN 0.404 nan 8.230 nan 0.000 0.447 285 A N -1.999 120.529 122.820 -0.488 0.000 2.609 285 A HA 0.507 4.826 4.320 -0.000 0.000 0.291 285 A C -1.508 175.809 177.584 -0.444 0.000 1.096 285 A CA -0.664 50.717 52.037 -1.093 0.000 0.684 285 A CB 0.646 19.167 19.000 -0.799 0.000 1.282 285 A HN 0.007 nan 8.150 nan 0.000 0.412 286 W N 1.434 122.622 121.300 -0.187 0.000 2.209 286 W HA 0.406 5.066 4.660 -0.000 0.000 0.344 286 W C 0.922 177.395 176.519 -0.077 0.000 1.285 286 W CA 0.675 57.999 57.345 -0.035 0.000 1.267 286 W CB 0.319 29.886 29.460 0.179 0.000 1.167 286 W HN 0.982 nan 8.180 nan 0.000 0.574 287 S N 0.021 115.706 115.700 -0.025 0.000 2.851 287 S HA 0.655 5.125 4.470 -0.000 0.000 0.317 287 S C 0.727 175.027 174.600 -0.500 0.000 1.144 287 S CA -0.268 57.890 58.200 -0.070 0.000 0.862 287 S CB 1.292 64.554 63.200 0.103 0.000 1.259 287 S HN 0.530 nan 8.310 nan 0.000 0.564 288 G N -1.160 107.566 108.800 -0.122 0.000 2.776 288 G HA2 0.051 4.011 3.960 -0.000 0.000 0.209 288 G HA3 0.051 4.011 3.960 -0.000 0.000 0.209 288 G C 0.734 175.649 174.900 0.026 0.000 1.145 288 G CA 0.298 45.395 45.100 -0.004 0.000 0.791 288 G HN 0.856 nan 8.290 nan 0.000 0.530 289 H N -1.188 117.730 119.070 -0.252 0.000 3.170 289 H HA 0.131 4.687 4.556 -0.000 0.000 0.264 289 H C 1.996 177.169 175.328 -0.259 0.000 1.113 289 H CA 0.086 56.033 56.048 -0.168 0.000 1.194 289 H CB 0.947 30.676 29.762 -0.056 0.000 1.553 289 H HN 0.331 nan 8.280 nan 0.000 0.538 290 S N 0.814 116.323 115.700 -0.319 0.000 2.383 290 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 290 S C 2.305 176.820 174.600 -0.143 0.000 1.030 290 S CA 1.077 59.122 58.200 -0.257 0.000 1.002 290 S CB -0.030 62.999 63.200 -0.285 0.000 0.829 290 S HN 0.491 nan 8.310 nan 0.000 0.467 291 A N 1.872 124.603 122.820 -0.149 0.000 1.897 291 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 291 A C 2.161 179.743 177.584 -0.003 0.000 1.181 291 A CA 1.041 53.146 52.037 0.115 0.000 0.620 291 A CB -0.421 18.669 19.000 0.150 0.000 0.821 291 A HN 0.405 nan 8.150 nan 0.000 0.443 292 R N -0.620 119.810 120.500 -0.118 0.000 2.083 292 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 292 R C 2.029 178.317 176.300 -0.019 0.000 1.137 292 R CA 1.569 57.618 56.100 -0.084 0.000 0.951 292 R CB -0.662 29.503 30.300 -0.225 0.000 0.851 292 R HN 0.369 nan 8.270 nan 0.000 0.434 293 V N 0.192 119.934 119.914 -0.287 0.000 2.295 293 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 293 V C 2.384 178.360 176.094 -0.195 0.000 1.049 293 V CA 2.184 64.168 62.300 -0.528 0.000 1.024 293 V CB -0.893 30.530 31.823 -0.666 0.000 0.648 293 V HN 0.586 nan 8.190 nan 0.000 0.447 294 G N -0.599 108.166 108.800 -0.059 0.000 2.418 294 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 294 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 294 G C 1.769 176.730 174.900 0.102 0.000 1.158 294 G CA 1.013 46.145 45.100 0.054 0.000 0.771 294 G HN 0.605 nan 8.290 nan 0.000 0.545 295 A N 1.196 124.052 122.820 0.060 0.000 1.902 295 A HA 0.264 4.584 4.320 -0.000 0.000 0.217 295 A C 2.817 180.407 177.584 0.010 0.000 1.181 295 A CA 2.223 54.216 52.037 -0.074 0.000 0.623 295 A CB -0.780 18.029 19.000 -0.318 0.000 0.818 295 A HN 0.779 nan 8.150 nan 0.000 0.443 296 A N -0.050 122.805 122.820 0.059 0.000 1.902 296 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 296 A C 2.239 179.818 177.584 -0.008 0.000 1.181 296 A CA 1.618 53.667 52.037 0.021 0.000 0.623 296 A CB -0.460 18.488 19.000 -0.087 0.000 0.818 296 A HN 0.568 nan 8.150 nan 0.000 0.443 297 R N -0.371 120.127 120.500 -0.003 0.000 2.092 297 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 297 R C 1.542 177.855 176.300 0.022 0.000 1.119 297 R CA 1.343 57.445 56.100 0.004 0.000 0.970 297 R CB -0.331 29.971 30.300 0.003 0.000 0.864 297 R HN 0.495 nan 8.270 nan 0.000 0.440 298 D N 0.597 121.026 120.400 0.047 0.000 2.097 298 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 298 D C 1.918 178.242 176.300 0.040 0.000 0.984 298 D CA 1.309 55.347 54.000 0.063 0.000 0.826 298 D CB -0.085 40.796 40.800 0.135 0.000 0.973 298 D HN 0.184 nan 8.370 nan 0.000 0.460 299 M N 0.712 120.328 119.600 0.027 0.000 2.149 299 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 299 M C 2.286 178.592 176.300 0.009 0.000 1.064 299 M CA 1.366 56.676 55.300 0.017 0.000 1.102 299 M CB -0.105 32.505 32.600 0.016 0.000 1.369 299 M HN -0.027 nan 8.290 nan 0.000 0.408 300 A N 0.472 123.293 122.820 0.001 0.000 1.858 300 A HA -0.148 4.171 4.320 -0.000 0.000 0.216 300 A C 2.141 179.724 177.584 -0.001 0.000 1.190 300 A CA 1.457 53.489 52.037 -0.008 0.000 0.617 300 A CB -0.622 18.366 19.000 -0.020 0.000 0.827 300 A HN 0.412 nan 8.150 nan 0.000 0.443 301 R N -0.482 120.021 120.500 0.006 0.000 2.127 301 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 301 R C 2.103 178.409 176.300 0.010 0.000 1.134 301 R CA 1.178 57.282 56.100 0.008 0.000 0.975 301 R CB -0.461 29.847 30.300 0.013 0.000 0.865 301 R HN 0.507 nan 8.270 nan 0.000 0.447 302 A N 0.038 122.866 122.820 0.014 0.000 2.235 302 A HA 0.189 4.509 4.320 -0.000 0.000 0.208 302 A C 1.453 179.043 177.584 0.010 0.000 1.172 302 A CA 0.874 52.920 52.037 0.015 0.000 0.786 302 A CB -0.047 18.966 19.000 0.021 0.000 0.804 302 A HN 0.465 nan 8.150 nan 0.000 0.479 303 G N -1.470 107.333 108.800 0.005 0.000 2.157 303 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 303 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 303 G C 0.240 175.141 174.900 0.002 0.000 0.979 303 G CA 0.077 45.178 45.100 0.002 0.000 0.650 303 G HN 0.799 nan 8.290 nan 0.000 0.529 304 V N 1.886 121.802 119.914 0.004 0.000 2.872 304 V HA 0.430 4.549 4.120 -0.000 0.000 0.307 304 V C 1.524 177.619 176.094 0.001 0.000 1.072 304 V CA 0.352 62.654 62.300 0.005 0.000 1.148 304 V CB 1.245 33.074 31.823 0.009 0.000 0.954 304 V HN 1.067 nan 8.190 nan 0.000 0.490 305 S N 4.587 120.289 115.700 0.002 0.000 2.600 305 S HA 0.271 4.741 4.470 -0.000 0.000 0.265 305 S C 1.084 175.682 174.600 -0.003 0.000 1.325 305 S CA -0.643 57.556 58.200 -0.002 0.000 1.002 305 S CB 0.674 63.874 63.200 0.000 0.000 0.921 305 S HN 0.427 nan 8.310 nan 0.000 0.554 306 I N 1.677 122.240 120.570 -0.011 0.000 2.179 306 I HA -0.015 4.155 4.170 -0.000 0.000 0.242 306 I C -0.633 175.487 176.117 0.005 0.000 1.088 306 I CA 0.589 61.879 61.300 -0.018 0.000 1.357 306 I CB -2.942 35.038 38.000 -0.032 0.000 1.051 306 I HN 0.530 nan 8.210 nan 0.000 0.409 307 P HA -0.180 nan 4.420 nan 0.000 0.216 307 P C 1.661 178.982 177.300 0.035 0.000 1.150 307 P CA 1.403 64.516 63.100 0.023 0.000 0.837 307 P CB 0.030 31.738 31.700 0.014 0.000 0.786 308 E N -0.979 119.237 120.200 0.027 0.000 2.208 308 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 308 E C 1.844 178.476 176.600 0.052 0.000 0.988 308 E CA 0.601 57.019 56.400 0.030 0.000 0.828 308 E CB -0.364 29.346 29.700 0.018 0.000 0.763 308 E HN 0.173 nan 8.360 nan 0.000 0.478 309 I N 0.121 120.728 120.570 0.062 0.000 2.193 309 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 309 I C 2.370 178.632 176.117 0.241 0.000 1.084 309 I CA 0.866 62.232 61.300 0.109 0.000 1.365 309 I CB -0.159 37.866 38.000 0.042 0.000 1.064 309 I HN 0.193 nan 8.210 nan 0.000 0.410 310 M N -0.059 119.667 119.600 0.209 0.000 2.202 310 M HA -0.262 4.218 4.480 -0.000 0.000 0.262 310 M C 2.356 178.805 176.300 0.247 0.000 1.063 310 M CA 1.651 57.156 55.300 0.341 0.000 1.097 310 M CB -0.496 32.217 32.600 0.188 0.000 1.382 310 M HN 0.319 nan 8.290 nan 0.000 0.413 311 Q N 0.630 120.506 119.800 0.127 0.000 2.123 311 Q HA -0.112 4.227 4.340 -0.000 0.000 0.199 311 Q C 1.987 177.998 176.000 0.017 0.000 0.966 311 Q CA 1.731 57.567 55.803 0.055 0.000 0.845 311 Q CB -0.083 28.673 28.738 0.031 0.000 0.907 311 Q HN 0.528 nan 8.270 nan 0.000 0.439 312 A N -0.010 122.835 122.820 0.042 0.000 1.972 312 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 312 A C 1.972 179.492 177.584 -0.108 0.000 1.169 312 A CA 1.663 53.692 52.037 -0.013 0.000 0.635 312 A CB -0.619 18.394 19.000 0.021 0.000 0.810 312 A HN 0.501 nan 8.150 nan 0.000 0.446 313 G N -2.594 106.111 108.800 -0.158 0.000 3.453 313 G HA2 0.410 4.369 3.960 -0.000 0.000 0.263 313 G HA3 0.410 4.369 3.960 -0.000 0.000 0.263 313 G C 0.986 175.466 174.900 -0.700 0.000 1.060 313 G CA 0.452 45.169 45.100 -0.639 0.000 0.793 313 G HN 1.542 nan 8.290 nan 0.000 0.532 314 G N -0.570 108.044 108.800 -0.310 0.000 2.198 314 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 314 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 314 G C 0.480 175.277 174.900 -0.172 0.000 1.025 314 G CA -0.033 44.938 45.100 -0.216 0.000 0.769 314 G HN 0.268 nan 8.290 nan 0.000 0.507 315 W N -0.995 120.297 121.300 -0.014 0.000 2.093 315 W HA 0.547 5.206 4.660 -0.000 0.000 0.352 315 W C 1.140 177.650 176.519 -0.015 0.000 1.294 315 W CA 0.867 58.204 57.345 -0.013 0.000 1.290 315 W CB 0.797 30.245 29.460 -0.021 0.000 1.149 315 W HN 0.071 nan 8.180 nan 0.000 0.606 316 T N 0.054 114.751 114.554 0.238 0.000 3.131 316 T HA 0.031 4.381 4.350 -0.000 0.000 0.283 316 T C 0.041 174.792 174.700 0.085 0.000 0.906 316 T CA -0.197 61.975 62.100 0.120 0.000 0.882 316 T CB 0.165 69.081 68.868 0.080 0.000 1.208 316 T HN 0.265 nan 8.240 nan 0.000 0.561 317 N N 2.917 121.673 118.700 0.093 0.000 2.706 317 N HA 0.233 4.973 4.740 -0.000 0.000 0.240 317 N C 1.544 177.021 175.510 -0.055 0.000 1.039 317 N CA 0.013 53.073 53.050 0.017 0.000 0.888 317 N CB 2.156 40.654 38.487 0.018 0.000 1.128 317 N HN 0.098 nan 8.380 nan 0.000 0.512 318 V N 0.509 120.387 119.914 -0.060 0.000 2.363 318 V HA -0.379 3.741 4.120 -0.000 0.000 0.254 318 V C 2.206 178.198 176.094 -0.171 0.000 1.074 318 V CA 1.969 64.201 62.300 -0.114 0.000 1.069 318 V CB -0.705 31.071 31.823 -0.079 0.000 0.659 318 V HN 0.628 nan 8.190 nan 0.000 0.455 319 N N 1.534 120.152 118.700 -0.136 0.000 2.132 319 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 319 N C 1.829 177.191 175.510 -0.246 0.000 1.015 319 N CA 2.422 55.380 53.050 -0.153 0.000 0.864 319 N CB -0.508 37.916 38.487 -0.106 0.000 1.006 319 N HN 0.518 nan 8.380 nan 0.000 0.430 320 I N 0.982 121.361 120.570 -0.318 0.000 2.286 320 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 320 I C 2.467 178.050 176.117 -0.891 0.000 1.104 320 I CA 0.502 61.467 61.300 -0.558 0.000 1.397 320 I CB -1.042 36.687 38.000 -0.453 0.000 1.072 320 I HN -0.027 nan 8.210 nan 0.000 0.417 321 V N 0.694 120.140 119.914 -0.780 0.000 2.515 321 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 321 V C 2.592 178.442 176.094 -0.407 0.000 1.058 321 V CA 1.211 63.064 62.300 -0.746 0.000 1.064 321 V CB -0.474 30.935 31.823 -0.691 0.000 0.675 321 V HN 0.293 nan 8.190 nan 0.000 0.461 322 M N -0.211 119.201 119.600 -0.315 0.000 2.229 322 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 322 M C 1.894 178.090 176.300 -0.174 0.000 1.063 322 M CA 1.270 56.454 55.300 -0.194 0.000 1.114 322 M CB -1.703 30.808 32.600 -0.149 0.000 1.387 322 M HN 0.332 nan 8.290 nan 0.000 0.420 323 N N -0.246 118.300 118.700 -0.256 0.000 2.188 323 N HA -0.132 4.607 4.740 -0.000 0.000 0.184 323 N C 1.375 176.858 175.510 -0.046 0.000 1.018 323 N CA 1.118 54.056 53.050 -0.186 0.000 0.858 323 N CB -0.251 38.069 38.487 -0.279 0.000 0.989 323 N HN 0.269 nan 8.380 nan 0.000 0.426 324 Y N 0.363 120.563 120.300 -0.168 0.000 2.509 324 Y HA 0.103 4.653 4.550 -0.000 0.000 0.293 324 Y C 1.573 177.398 175.900 -0.126 0.000 1.133 324 Y CA 0.187 58.194 58.100 -0.156 0.000 1.283 324 Y CB -0.472 37.851 38.460 -0.229 0.000 1.001 324 Y HN 0.166 nan 8.280 nan 0.000 0.555 325 I N -1.695 118.887 120.570 0.019 0.000 3.947 325 I HA 0.262 4.432 4.170 -0.000 0.000 0.327 325 I C 1.633 177.737 176.117 -0.021 0.000 1.519 325 I CA -0.237 61.057 61.300 -0.011 0.000 1.122 325 I CB 0.081 38.058 38.000 -0.038 0.000 1.146 325 I HN -0.095 nan 8.210 nan 0.000 0.442 326 R N 2.018 122.506 120.500 -0.021 0.000 2.120 326 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 326 R C 1.156 177.447 176.300 -0.015 0.000 1.123 326 R CA 2.134 58.219 56.100 -0.025 0.000 0.975 326 R CB -1.084 29.199 30.300 -0.028 0.000 0.866 326 R HN 0.600 nan 8.270 nan 0.000 0.446 327 N N 0.766 119.462 118.700 -0.007 0.000 2.383 327 N HA 0.073 4.813 4.740 -0.000 0.000 0.192 327 N C -0.014 175.493 175.510 -0.005 0.000 1.141 327 N CA 0.003 53.050 53.050 -0.005 0.000 0.851 327 N CB 0.161 38.648 38.487 -0.001 0.000 0.976 327 N HN 0.145 nan 8.380 nan 0.000 0.465 328 L N 0.278 121.496 121.223 -0.007 0.000 2.436 328 L HA 0.123 4.463 4.340 -0.000 0.000 0.265 328 L C 0.837 177.703 176.870 -0.007 0.000 1.168 328 L CA -0.281 54.556 54.840 -0.006 0.000 0.815 328 L CB 0.625 42.679 42.059 -0.008 0.000 1.109 328 L HN 0.165 nan 8.230 nan 0.000 0.462 329 D N 0.386 120.783 120.400 -0.005 0.000 2.178 329 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 329 D C 1.955 178.250 176.300 -0.007 0.000 0.974 329 D CA 1.586 55.583 54.000 -0.005 0.000 0.841 329 D CB 0.283 41.081 40.800 -0.003 0.000 0.953 329 D HN 0.695 nan 8.370 nan 0.000 0.478 330 S N 0.418 116.113 115.700 -0.008 0.000 2.595 330 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 330 S C 1.072 175.663 174.600 -0.014 0.000 0.974 330 S CA 0.662 58.856 58.200 -0.010 0.000 0.942 330 S CB 0.073 63.267 63.200 -0.009 0.000 0.766 330 S HN 0.112 nan 8.310 nan 0.000 0.536 331 E N 1.202 121.393 120.200 -0.015 0.000 2.734 331 E HA 0.107 4.457 4.350 -0.000 0.000 0.211 331 E C 1.108 177.698 176.600 -0.017 0.000 0.991 331 E CA 0.580 56.968 56.400 -0.019 0.000 1.065 331 E CB 0.386 30.071 29.700 -0.025 0.000 1.047 331 E HN 0.790 nan 8.360 nan 0.000 0.470 332 T N -1.844 112.702 114.554 -0.013 0.000 2.951 332 T HA 0.228 4.577 4.350 -0.000 0.000 0.268 332 T C 1.137 175.829 174.700 -0.012 0.000 1.073 332 T CA 0.729 62.822 62.100 -0.012 0.000 1.134 332 T CB 0.285 69.148 68.868 -0.009 0.000 0.884 332 T HN 0.289 nan 8.240 nan 0.000 0.479 333 G N -0.075 108.718 108.800 -0.013 0.000 2.408 333 G HA2 0.340 4.300 3.960 -0.000 0.000 0.682 333 G HA3 0.340 4.300 3.960 -0.000 0.000 0.682 333 G C 0.539 175.432 174.900 -0.011 0.000 1.303 333 G CA -0.305 44.788 45.100 -0.013 0.000 0.966 333 G HN 0.726 nan 8.290 nan 0.000 0.560 334 A N -0.864 121.949 122.820 -0.011 0.000 1.970 334 A HA 0.267 4.587 4.320 -0.000 0.000 0.216 334 A C 2.479 180.058 177.584 -0.008 0.000 1.170 334 A CA 2.504 54.535 52.037 -0.009 0.000 0.645 334 A CB -0.338 18.657 19.000 -0.009 0.000 0.816 334 A HN 0.687 nan 8.150 nan 0.000 0.447 335 M N -0.374 119.221 119.600 -0.008 0.000 2.200 335 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 335 M C 2.164 178.461 176.300 -0.007 0.000 1.066 335 M CA 1.077 56.373 55.300 -0.007 0.000 1.127 335 M CB -1.282 31.313 32.600 -0.007 0.000 1.379 335 M HN 0.216 nan 8.290 nan 0.000 0.420 336 V N -0.094 119.816 119.914 -0.007 0.000 2.295 336 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 336 V C 2.585 178.676 176.094 -0.006 0.000 1.049 336 V CA 1.697 63.993 62.300 -0.006 0.000 1.024 336 V CB -0.704 31.115 31.823 -0.006 0.000 0.648 336 V HN 0.431 nan 8.190 nan 0.000 0.447 337 R N -0.734 119.762 120.500 -0.006 0.000 2.080 337 R HA -0.204 4.135 4.340 -0.000 0.000 0.236 337 R C 2.300 178.597 176.300 -0.005 0.000 1.137 337 R CA 1.895 57.992 56.100 -0.005 0.000 0.943 337 R CB -0.509 29.787 30.300 -0.006 0.000 0.846 337 R HN 0.343 nan 8.270 nan 0.000 0.431 338 L N 0.811 122.030 121.223 -0.005 0.000 2.079 338 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 338 L C 2.143 179.011 176.870 -0.004 0.000 1.081 338 L CA 1.600 56.438 54.840 -0.005 0.000 0.752 338 L CB -0.306 41.750 42.059 -0.005 0.000 0.896 338 L HN 0.240 nan 8.230 nan 0.000 0.433 339 L N -1.362 119.859 121.223 -0.004 0.000 2.068 339 L HA -0.137 4.202 4.340 -0.000 0.000 0.204 339 L C 2.119 178.987 176.870 -0.003 0.000 1.076 339 L CA 1.083 55.921 54.840 -0.004 0.000 0.753 339 L CB -0.399 41.658 42.059 -0.004 0.000 0.910 339 L HN 0.277 nan 8.230 nan 0.000 0.439 340 E N -0.475 119.723 120.200 -0.003 0.000 2.502 340 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 340 E C -0.435 176.164 176.600 -0.003 0.000 1.062 340 E CA -0.072 56.327 56.400 -0.003 0.000 0.867 340 E CB 0.023 29.721 29.700 -0.003 0.000 0.888 340 E HN 0.369 nan 8.360 nan 0.000 0.510 341 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 40.798 40.800 -0.003 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683