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 3c28_1_B DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRXXX XXXGXMVRLL 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.614 174.600 0.023 0.000 1.055 20 S CA 0.000 58.208 58.200 0.013 0.000 1.107 20 S CB 0.000 63.207 63.200 0.012 0.000 0.593 21 D N 2.098 122.510 120.400 0.021 0.000 2.120 21 D HA 0.057 4.699 4.640 0.003 0.000 0.202 21 D C 1.647 177.966 176.300 0.032 0.000 0.972 21 D CA 1.214 55.229 54.000 0.024 0.000 0.837 21 D CB 0.077 40.889 40.800 0.020 0.000 0.989 21 D HN 0.701 nan 8.370 nan 0.000 0.469 22 E N 0.352 120.571 120.200 0.032 0.000 2.070 22 E HA -0.178 4.174 4.350 0.003 0.000 0.197 22 E C 2.174 178.804 176.600 0.050 0.000 1.004 22 E CA 0.922 57.345 56.400 0.038 0.000 0.805 22 E CB -0.129 29.592 29.700 0.034 0.000 0.744 22 E HN 0.060 nan 8.360 nan 0.000 0.451 23 V N 1.133 121.080 119.914 0.054 0.000 2.287 23 V HA -0.304 3.818 4.120 0.003 0.000 0.248 23 V C 2.289 178.426 176.094 0.073 0.000 1.053 23 V CA 1.979 64.327 62.300 0.079 0.000 1.027 23 V CB -0.464 31.419 31.823 0.100 0.000 0.646 23 V HN 0.224 nan 8.190 nan 0.000 0.447 24 R N -0.328 120.204 120.500 0.054 0.000 2.096 24 R HA -0.193 4.149 4.340 0.003 0.000 0.235 24 R C 2.428 178.756 176.300 0.045 0.000 1.127 24 R CA 1.700 57.823 56.100 0.038 0.000 0.968 24 R CB -0.285 30.031 30.300 0.027 0.000 0.861 24 R HN 0.480 nan 8.270 nan 0.000 0.440 25 K N 0.426 120.857 120.400 0.051 0.000 2.076 25 K HA -0.066 4.256 4.320 0.003 0.000 0.204 25 K C 1.667 178.313 176.600 0.076 0.000 1.051 25 K CA 1.052 57.375 56.287 0.060 0.000 0.949 25 K CB 0.099 32.629 32.500 0.051 0.000 0.726 25 K HN 0.049 nan 8.250 nan 0.000 0.443 26 N N 1.288 120.033 118.700 0.076 0.000 2.149 26 N HA -0.190 4.552 4.740 0.003 0.000 0.188 26 N C 1.747 177.322 175.510 0.108 0.000 1.019 26 N CA 0.963 54.066 53.050 0.089 0.000 0.857 26 N CB -0.243 38.294 38.487 0.083 0.000 0.997 26 N HN 0.125 nan 8.380 nan 0.000 0.426 27 L N 0.869 122.147 121.223 0.091 0.000 2.056 27 L HA 0.051 4.393 4.340 0.003 0.000 0.207 27 L C 2.232 179.196 176.870 0.157 0.000 1.078 27 L CA 1.172 56.068 54.840 0.094 0.000 0.749 27 L CB -0.342 41.726 42.059 0.016 0.000 0.901 27 L HN 0.115 nan 8.230 nan 0.000 0.433 28 M N -1.177 118.502 119.600 0.132 0.000 2.213 28 M HA -0.180 4.302 4.480 0.003 0.000 0.263 28 M C 1.627 178.057 176.300 0.217 0.000 1.062 28 M CA 1.253 56.661 55.300 0.180 0.000 1.105 28 M CB -0.908 31.763 32.600 0.118 0.000 1.385 28 M HN 0.239 nan 8.290 nan 0.000 0.417 29 D N 0.159 120.659 120.400 0.167 0.000 2.123 29 D HA -0.117 4.524 4.640 0.003 0.000 0.200 29 D C 1.894 178.314 176.300 0.199 0.000 0.976 29 D CA 1.014 55.104 54.000 0.151 0.000 0.831 29 D CB -0.216 40.656 40.800 0.119 0.000 0.974 29 D HN 0.331 nan 8.370 nan 0.000 0.469 30 M N -0.430 119.327 119.600 0.261 0.000 2.099 30 M HA -0.160 4.322 4.480 0.003 0.000 0.262 30 M C 2.034 178.607 176.300 0.455 0.000 1.067 30 M CA 1.190 56.718 55.300 0.381 0.000 1.124 30 M CB -0.113 32.694 32.600 0.345 0.000 1.353 30 M HN -0.033 nan 8.290 nan 0.000 0.410 31 F N 1.133 121.231 119.950 0.247 0.000 2.026 31 F HA -0.264 4.265 4.527 0.003 0.000 0.296 31 F C 2.566 178.354 175.800 -0.021 0.000 1.133 31 F CA 2.409 60.456 58.000 0.077 0.000 1.188 31 F CB -0.842 38.181 39.000 0.039 0.000 0.968 31 F HN 0.143 nan 8.300 nan 0.000 0.476 32 R N 0.057 120.496 120.500 -0.102 0.000 2.154 32 R HA -0.191 4.151 4.340 0.003 0.000 0.248 32 R C 0.440 176.622 176.300 -0.196 0.000 1.155 32 R CA 2.014 57.980 56.100 -0.222 0.000 0.979 32 R CB -0.563 29.731 30.300 -0.010 0.000 0.869 32 R HN 0.305 nan 8.270 nan 0.000 0.452 33 D N -0.100 120.269 120.400 -0.051 0.000 2.738 33 D HA 0.032 4.673 4.640 0.003 0.000 0.246 33 D C 0.900 177.248 176.300 0.080 0.000 1.270 33 D CA -0.083 53.911 54.000 -0.010 0.000 0.833 33 D CB 0.399 41.222 40.800 0.039 0.000 1.040 33 D HN 0.410 nan 8.370 nan 0.000 0.487 34 R N 0.053 120.531 120.500 -0.037 0.000 2.159 34 R HA -0.126 4.215 4.340 0.003 0.000 0.237 34 R C 1.248 177.669 176.300 0.201 0.000 1.131 34 R CA 0.836 56.991 56.100 0.092 0.000 0.982 34 R CB -0.290 29.475 30.300 -0.891 0.000 0.868 34 R HN 0.022 nan 8.270 nan 0.000 0.453 35 Q N 1.000 120.794 119.800 -0.011 0.000 2.368 35 Q HA -0.056 4.286 4.340 0.003 0.000 0.210 35 Q C 2.139 178.137 176.000 -0.005 0.000 0.982 35 Q CA 1.466 57.267 55.803 -0.003 0.000 0.884 35 Q CB -0.234 28.469 28.738 -0.058 0.000 0.933 35 Q HN 0.580 nan 8.270 nan 0.000 0.460 36 A N 0.059 122.830 122.820 -0.081 0.000 2.131 36 A HA -0.058 4.264 4.320 0.003 0.000 0.220 36 A C 0.456 177.740 177.584 -0.500 0.000 1.158 36 A CA 0.818 52.643 52.037 -0.355 0.000 0.665 36 A CB -0.186 18.460 19.000 -0.590 0.000 0.795 36 A HN 0.187 nan 8.150 nan 0.000 0.460 37 F N -1.563 118.501 119.950 0.189 0.000 2.556 37 F HA 0.512 5.041 4.527 0.003 0.000 0.327 37 F C 0.824 176.748 175.800 0.206 0.000 1.059 37 F CA -0.828 57.291 58.000 0.198 0.000 0.953 37 F CB 1.332 40.476 39.000 0.240 0.000 1.227 37 F HN -0.104 nan 8.300 nan 0.000 0.478 38 S N 0.473 116.377 115.700 0.340 0.000 2.560 38 S HA 0.024 4.496 4.470 0.003 0.000 0.284 38 S C 1.029 175.794 174.600 0.275 0.000 1.327 38 S CA -0.296 58.051 58.200 0.245 0.000 1.055 38 S CB 0.535 63.873 63.200 0.231 0.000 0.868 38 S HN 0.764 nan 8.310 nan 0.000 0.506 39 E N 2.083 122.360 120.200 0.127 0.000 2.265 39 E HA -0.160 4.192 4.350 0.003 0.000 0.196 39 E C 1.295 177.909 176.600 0.023 0.000 0.996 39 E CA 1.349 57.795 56.400 0.076 0.000 0.832 39 E CB -0.109 29.546 29.700 -0.075 0.000 0.756 39 E HN 0.834 nan 8.360 nan 0.000 0.491 40 H N -1.067 118.083 119.070 0.133 0.000 2.395 40 H HA -0.024 4.534 4.556 0.003 0.000 0.299 40 H C 2.185 177.549 175.328 0.060 0.000 1.070 40 H CA 1.506 57.603 56.048 0.083 0.000 1.356 40 H CB 0.097 29.891 29.762 0.053 0.000 1.401 40 H HN 0.009 nan 8.280 nan 0.000 0.524 41 T N -0.253 114.404 114.554 0.171 0.000 2.708 41 T HA -0.194 4.158 4.350 0.003 0.000 0.266 41 T C 1.437 176.065 174.700 -0.120 0.000 1.037 41 T CA 1.354 63.456 62.100 0.005 0.000 1.146 41 T CB -0.386 68.481 68.868 -0.001 0.000 0.865 41 T HN 0.431 nan 8.240 nan 0.000 0.435 42 W N 1.645 122.958 121.300 0.020 0.000 2.358 42 W HA -0.004 4.657 4.660 0.003 0.000 0.303 42 W C 2.476 178.995 176.519 0.001 0.000 1.208 42 W CA 0.824 58.169 57.345 0.000 0.000 1.274 42 W CB -0.166 29.307 29.460 0.021 0.000 1.138 42 W HN 0.199 nan 8.180 nan 0.000 0.515 43 K N -0.885 119.634 120.400 0.199 0.000 2.057 43 K HA -0.195 4.127 4.320 0.003 0.000 0.207 43 K C 2.008 178.644 176.600 0.060 0.000 1.049 43 K CA 1.484 57.846 56.287 0.126 0.000 0.931 43 K CB -0.385 32.179 32.500 0.107 0.000 0.714 43 K HN 0.025 nan 8.250 nan 0.000 0.440 44 M N 0.598 120.211 119.600 0.021 0.000 2.254 44 M HA -0.062 4.420 4.480 0.003 0.000 0.265 44 M C 2.124 178.367 176.300 -0.095 0.000 1.066 44 M CA 1.139 56.413 55.300 -0.044 0.000 1.123 44 M CB -0.784 31.782 32.600 -0.057 0.000 1.388 44 M HN 0.221 nan 8.290 nan 0.000 0.425 45 L N 0.213 121.352 121.223 -0.139 0.000 2.013 45 L HA -0.260 4.082 4.340 0.003 0.000 0.212 45 L C 2.200 179.021 176.870 -0.081 0.000 1.073 45 L CA 1.565 56.291 54.840 -0.189 0.000 0.753 45 L CB -0.253 41.557 42.059 -0.414 0.000 0.890 45 L HN 0.256 nan 8.230 nan 0.000 0.432 46 L N -1.406 119.813 121.223 -0.007 0.000 2.109 46 L HA -0.190 4.152 4.340 0.003 0.000 0.207 46 L C 2.765 179.634 176.870 -0.003 0.000 1.086 46 L CA 1.184 56.038 54.840 0.022 0.000 0.760 46 L CB -0.608 41.502 42.059 0.085 0.000 0.910 46 L HN 0.261 nan 8.230 nan 0.000 0.437 47 S N -0.169 115.531 115.700 -0.000 0.000 2.356 47 S HA -0.143 4.328 4.470 0.003 0.000 0.223 47 S C 2.004 176.614 174.600 0.015 0.000 1.032 47 S CA 1.240 59.445 58.200 0.008 0.000 1.005 47 S CB -0.110 63.091 63.200 0.002 0.000 0.867 47 S HN 0.161 nan 8.310 nan 0.000 0.449 48 V N 1.087 120.971 119.914 -0.051 0.000 2.343 48 V HA -0.222 3.900 4.120 0.003 0.000 0.247 48 V C 2.636 178.805 176.094 0.123 0.000 1.051 48 V CA 1.911 64.202 62.300 -0.016 0.000 1.036 48 V CB -0.987 30.753 31.823 -0.139 0.000 0.654 48 V HN 0.665 nan 8.190 nan 0.000 0.451 49 C N -0.623 118.702 119.300 0.041 0.000 2.425 49 C HA -0.150 4.312 4.460 0.003 0.000 0.277 49 C C 2.886 177.804 174.990 -0.120 0.000 1.280 49 C CA 0.984 59.995 59.018 -0.012 0.000 1.744 49 C CB -1.181 26.487 27.740 -0.120 0.000 1.989 49 C HN 0.500 nan 8.230 nan 0.000 0.491 50 R N 0.403 120.859 120.500 -0.073 0.000 2.080 50 R HA -0.155 4.187 4.340 0.003 0.000 0.236 50 R C 2.591 178.894 176.300 0.005 0.000 1.137 50 R CA 1.859 57.914 56.100 -0.075 0.000 0.943 50 R CB -0.638 29.651 30.300 -0.019 0.000 0.846 50 R HN 0.484 nan 8.270 nan 0.000 0.431 51 S N 0.135 115.922 115.700 0.144 0.000 2.359 51 S HA -0.197 4.274 4.470 0.003 0.000 0.224 51 S C 1.571 176.343 174.600 0.286 0.000 1.035 51 S CA 1.283 59.657 58.200 0.289 0.000 1.018 51 S CB -0.333 63.161 63.200 0.491 0.000 0.876 51 S HN 0.597 nan 8.310 nan 0.000 0.448 52 W N 1.848 123.111 121.300 -0.061 0.000 2.381 52 W HA -0.108 4.554 4.660 0.003 0.000 0.301 52 W C 2.231 178.664 176.519 -0.144 0.000 1.205 52 W CA 1.109 58.219 57.345 -0.391 0.000 1.285 52 W CB -0.693 28.549 29.460 -0.364 0.000 1.133 52 W HN 0.431 nan 8.180 nan 0.000 0.521 53 A N 1.355 123.964 122.820 -0.352 0.000 1.933 53 A HA -0.115 4.206 4.320 0.003 0.000 0.218 53 A C 2.158 179.567 177.584 -0.291 0.000 1.175 53 A CA 2.642 54.363 52.037 -0.527 0.000 0.628 53 A CB -1.312 17.257 19.000 -0.718 0.000 0.814 53 A HN 0.382 nan 8.150 nan 0.000 0.444 54 A N -1.563 121.173 122.820 -0.140 0.000 1.877 54 A HA -0.164 4.158 4.320 0.003 0.000 0.216 54 A C 2.015 179.561 177.584 -0.063 0.000 1.186 54 A CA 1.544 53.542 52.037 -0.065 0.000 0.620 54 A CB -0.931 18.086 19.000 0.029 0.000 0.822 54 A HN 0.854 nan 8.150 nan 0.000 0.443 55 W N 0.142 121.312 121.300 -0.216 0.000 2.358 55 W HA -0.219 4.443 4.660 0.003 0.000 0.303 55 W C 2.291 178.617 176.519 -0.322 0.000 1.208 55 W CA 1.832 59.016 57.345 -0.269 0.000 1.274 55 W CB -0.554 28.779 29.460 -0.211 0.000 1.138 55 W HN 0.361 nan 8.180 nan 0.000 0.515 56 C N 0.415 119.551 119.300 -0.273 0.000 2.413 56 C HA -0.185 4.277 4.460 0.003 0.000 0.277 56 C C 2.688 177.455 174.990 -0.371 0.000 1.265 56 C CA 1.662 60.427 59.018 -0.422 0.000 1.752 56 C CB -1.381 26.086 27.740 -0.455 0.000 1.998 56 C HN 0.438 nan 8.230 nan 0.000 0.489 57 K N 0.232 120.463 120.400 -0.281 0.000 2.057 57 K HA -0.116 4.206 4.320 0.003 0.000 0.206 57 K C 1.825 178.282 176.600 -0.238 0.000 1.050 57 K CA 1.183 57.346 56.287 -0.207 0.000 0.935 57 K CB -0.274 32.135 32.500 -0.151 0.000 0.715 57 K HN 0.202 nan 8.250 nan 0.000 0.439 58 L N 1.739 122.784 121.223 -0.296 0.000 2.127 58 L HA -0.165 4.177 4.340 0.003 0.000 0.211 58 L C 1.121 177.772 176.870 -0.365 0.000 1.089 58 L CA 1.600 56.256 54.840 -0.306 0.000 0.757 58 L CB -0.312 41.539 42.059 -0.347 0.000 0.899 58 L HN 0.293 nan 8.230 nan 0.000 0.434 59 N N -0.299 118.095 118.700 -0.510 0.000 2.235 59 N HA 0.059 4.801 4.740 0.003 0.000 0.231 59 N C -0.453 174.860 175.510 -0.328 0.000 1.177 59 N CA -0.043 52.708 53.050 -0.499 0.000 0.874 59 N CB 0.256 38.215 38.487 -0.879 0.000 1.097 59 N HN 0.204 nan 8.380 nan 0.000 0.518 60 N N 1.842 120.394 118.700 -0.247 0.000 2.696 60 N HA -0.180 4.562 4.740 0.003 0.000 0.256 60 N C -0.858 174.568 175.510 -0.140 0.000 1.031 60 N CA 0.910 53.865 53.050 -0.157 0.000 0.730 60 N CB -0.590 37.828 38.487 -0.115 0.000 0.894 60 N HN 0.368 nan 8.380 nan 0.000 0.544 61 R N 0.584 120.987 120.500 -0.162 0.000 2.686 61 R HA 0.304 4.646 4.340 0.003 0.000 0.283 61 R C 0.252 176.512 176.300 -0.066 0.000 0.978 61 R CA -0.788 55.247 56.100 -0.107 0.000 0.897 61 R CB 2.114 32.333 30.300 -0.135 0.000 1.192 61 R HN 0.150 nan 8.270 nan 0.000 0.457 62 K N 3.258 123.650 120.400 -0.014 0.000 2.349 62 K HA 0.053 4.375 4.320 0.003 0.000 0.288 62 K C 1.127 177.754 176.600 0.045 0.000 1.058 62 K CA -0.290 55.998 56.287 0.003 0.000 0.953 62 K CB 0.533 33.023 32.500 -0.015 0.000 0.997 62 K HN 0.647 nan 8.250 nan 0.000 0.477 63 W N 6.072 127.341 121.300 -0.053 0.000 2.481 63 W HA -0.061 4.601 4.660 0.003 0.000 0.293 63 W C 0.180 176.980 176.519 0.467 0.000 1.201 63 W CA -0.139 57.169 57.345 -0.062 0.000 1.328 63 W CB -0.413 28.845 29.460 -0.337 0.000 1.112 63 W HN 0.409 nan 8.180 nan 0.000 0.546 64 F N 3.062 122.453 119.950 -0.931 0.000 2.219 64 F HA 0.377 4.906 4.527 0.003 0.000 0.249 64 F C -1.555 174.118 175.800 -0.211 0.000 0.872 64 F CA -2.393 55.163 58.000 -0.741 0.000 1.132 64 F CB -1.406 36.883 39.000 -1.185 0.000 1.994 64 F HN -0.446 nan 8.300 nan 0.000 0.603 65 P HA -0.062 nan 4.420 nan 0.000 0.240 65 P C -1.288 175.928 177.300 -0.141 0.000 1.079 65 P CA 0.408 63.022 63.100 -0.810 0.000 0.839 65 P CB -0.943 30.453 31.700 -0.508 0.000 0.750 66 A N 3.485 126.446 122.820 0.234 0.000 2.498 66 A HA 0.132 4.454 4.320 0.003 0.000 0.239 66 A C 0.507 178.152 177.584 0.102 0.000 1.068 66 A CA 0.120 52.360 52.037 0.338 0.000 0.766 66 A CB -0.043 19.129 19.000 0.288 0.000 1.003 66 A HN 0.441 nan 8.150 nan 0.000 0.497 67 E N 2.517 122.824 120.200 0.178 0.000 2.175 67 E HA 0.411 4.763 4.350 0.003 0.000 0.278 67 E C -1.827 174.818 176.600 0.075 0.000 0.969 67 E CA -1.987 54.467 56.400 0.090 0.000 0.796 67 E CB 1.254 31.022 29.700 0.113 0.000 1.104 67 E HN 0.341 nan 8.360 nan 0.000 0.395 68 P HA -0.252 nan 4.420 nan 0.000 0.217 68 P C 0.557 177.875 177.300 0.031 0.000 1.158 68 P CA 1.392 64.482 63.100 -0.017 0.000 0.887 68 P CB 0.314 32.001 31.700 -0.023 0.000 0.792 69 E N -0.731 119.510 120.200 0.067 0.000 2.150 69 E HA -0.147 4.204 4.350 0.003 0.000 0.193 69 E C 1.622 178.323 176.600 0.167 0.000 0.985 69 E CA 1.016 57.473 56.400 0.095 0.000 0.814 69 E CB -0.709 29.045 29.700 0.090 0.000 0.752 69 E HN 0.333 nan 8.360 nan 0.000 0.466 70 D N 0.459 121.004 120.400 0.242 0.000 2.117 70 D HA -0.103 4.539 4.640 0.003 0.000 0.198 70 D C 2.144 178.655 176.300 0.351 0.000 0.982 70 D CA 0.616 54.875 54.000 0.432 0.000 0.828 70 D CB -0.229 40.913 40.800 0.569 0.000 0.967 70 D HN -0.007 nan 8.370 nan 0.000 0.464 71 V N 0.873 120.901 119.914 0.190 0.000 2.343 71 V HA -0.228 3.894 4.120 0.003 0.000 0.247 71 V C 2.542 178.630 176.094 -0.010 0.000 1.051 71 V CA 1.565 63.838 62.300 -0.046 0.000 1.036 71 V CB -0.414 31.278 31.823 -0.220 0.000 0.654 71 V HN 0.138 nan 8.190 nan 0.000 0.451 72 R N 0.021 120.529 120.500 0.014 0.000 2.070 72 R HA -0.198 4.144 4.340 0.003 0.000 0.233 72 R C 2.167 178.471 176.300 0.007 0.000 1.137 72 R CA 2.152 58.254 56.100 0.003 0.000 0.945 72 R CB -0.455 29.858 30.300 0.022 0.000 0.845 72 R HN 0.492 nan 8.270 nan 0.000 0.430 73 D N -0.424 120.014 120.400 0.062 0.000 2.133 73 D HA -0.232 4.409 4.640 0.003 0.000 0.195 73 D C 1.640 177.884 176.300 -0.094 0.000 0.997 73 D CA 1.330 55.392 54.000 0.104 0.000 0.840 73 D CB -0.446 40.561 40.800 0.346 0.000 0.947 73 D HN 0.311 nan 8.370 nan 0.000 0.452 74 Y N 1.454 121.386 120.300 -0.613 0.000 2.181 74 Y HA -0.144 4.408 4.550 0.003 0.000 0.288 74 Y C 2.211 177.926 175.900 -0.308 0.000 1.146 74 Y CA 1.191 58.762 58.100 -0.882 0.000 1.164 74 Y CB -0.426 37.583 38.460 -0.752 0.000 0.982 74 Y HN -0.063 nan 8.280 nan 0.000 0.515 75 L N -0.731 120.324 121.223 -0.280 0.000 2.056 75 L HA -0.220 4.122 4.340 0.003 0.000 0.207 75 L C 2.444 179.186 176.870 -0.212 0.000 1.078 75 L CA 1.135 55.796 54.840 -0.299 0.000 0.749 75 L CB -0.724 41.240 42.059 -0.159 0.000 0.901 75 L HN 0.261 nan 8.230 nan 0.000 0.433 76 L N -1.241 119.919 121.223 -0.106 0.000 2.083 76 L HA -0.264 4.078 4.340 0.003 0.000 0.209 76 L C 2.671 179.523 176.870 -0.030 0.000 1.083 76 L CA 1.338 56.150 54.840 -0.046 0.000 0.752 76 L CB -0.643 41.427 42.059 0.019 0.000 0.899 76 L HN 0.218 nan 8.230 nan 0.000 0.433 77 Y N 0.856 121.068 120.300 -0.148 0.000 2.097 77 Y HA -0.276 4.275 4.550 0.003 0.000 0.282 77 Y C 2.339 178.129 175.900 -0.184 0.000 1.152 77 Y CA 1.648 59.690 58.100 -0.098 0.000 1.136 77 Y CB -0.300 38.129 38.460 -0.052 0.000 0.975 77 Y HN -0.026 nan 8.280 nan 0.000 0.498 78 L N 0.440 121.440 121.223 -0.372 0.000 2.043 78 L HA -0.306 4.035 4.340 0.003 0.000 0.212 78 L C 2.766 179.442 176.870 -0.324 0.000 1.075 78 L CA 2.026 56.593 54.840 -0.456 0.000 0.752 78 L CB -0.914 40.822 42.059 -0.538 0.000 0.891 78 L HN 0.388 nan 8.230 nan 0.000 0.432 79 Q N 0.280 119.938 119.800 -0.237 0.000 2.061 79 Q HA -0.263 4.078 4.340 0.003 0.000 0.204 79 Q C 2.270 178.174 176.000 -0.159 0.000 0.984 79 Q CA 2.091 57.796 55.803 -0.163 0.000 0.846 79 Q CB -0.112 28.559 28.738 -0.113 0.000 0.902 79 Q HN 0.538 nan 8.270 nan 0.000 0.421 80 A N 0.795 123.511 122.820 -0.173 0.000 2.015 80 A HA -0.123 4.198 4.320 0.003 0.000 0.219 80 A C 1.916 179.382 177.584 -0.196 0.000 1.163 80 A CA 1.088 53.035 52.037 -0.150 0.000 0.646 80 A CB -0.369 18.568 19.000 -0.106 0.000 0.806 80 A HN 0.344 nan 8.150 nan 0.000 0.448 81 R N -1.192 119.123 120.500 -0.309 0.000 2.339 81 R HA 0.091 4.433 4.340 0.003 0.000 0.199 81 R C 1.241 177.437 176.300 -0.172 0.000 1.018 81 R CA 0.531 56.466 56.100 -0.275 0.000 1.036 81 R CB -0.265 29.807 30.300 -0.380 0.000 0.899 81 R HN 0.707 nan 8.270 nan 0.000 0.473 82 G N 0.940 109.651 108.800 -0.149 0.000 2.136 82 G HA2 -0.264 3.698 3.960 0.003 0.000 0.242 82 G HA3 -0.264 3.698 3.960 0.003 0.000 0.242 82 G C 0.124 174.967 174.900 -0.096 0.000 0.989 82 G CA -0.241 44.798 45.100 -0.103 0.000 0.682 82 G HN 0.161 nan 8.290 nan 0.000 0.522 83 L N 0.348 121.498 121.223 -0.122 0.000 2.464 83 L HA 0.585 4.927 4.340 0.003 0.000 0.264 83 L C 1.404 178.229 176.870 -0.076 0.000 1.199 83 L CA -0.184 54.596 54.840 -0.100 0.000 0.818 83 L CB 0.553 42.532 42.059 -0.134 0.000 1.102 83 L HN 0.355 nan 8.230 nan 0.000 0.473 84 A N 1.589 124.381 122.820 -0.048 0.000 2.386 84 A HA 0.239 4.561 4.320 0.003 0.000 0.248 84 A C 1.158 178.722 177.584 -0.034 0.000 1.082 84 A CA -0.487 51.531 52.037 -0.032 0.000 0.789 84 A CB 0.632 19.625 19.000 -0.012 0.000 1.025 84 A HN 0.588 nan 8.150 nan 0.000 0.490 85 V N 1.865 121.762 119.914 -0.029 0.000 2.392 85 V HA -0.242 3.880 4.120 0.003 0.000 0.249 85 V C 2.422 178.507 176.094 -0.015 0.000 1.059 85 V CA 2.487 64.770 62.300 -0.029 0.000 1.051 85 V CB -0.728 31.081 31.823 -0.023 0.000 0.658 85 V HN 0.944 nan 8.190 nan 0.000 0.455 86 K N -0.126 120.273 120.400 -0.002 0.000 2.217 86 K HA -0.124 4.198 4.320 0.003 0.000 0.202 86 K C 2.258 178.872 176.600 0.024 0.000 1.051 86 K CA 1.673 57.965 56.287 0.008 0.000 0.952 86 K CB -0.289 32.218 32.500 0.012 0.000 0.736 86 K HN 0.740 nan 8.250 nan 0.000 0.453 87 T N -0.546 114.026 114.554 0.031 0.000 2.857 87 T HA -0.034 4.318 4.350 0.003 0.000 0.266 87 T C 1.960 176.744 174.700 0.140 0.000 1.048 87 T CA 0.637 62.789 62.100 0.087 0.000 1.139 87 T CB -0.293 68.622 68.868 0.077 0.000 0.874 87 T HN 0.057 nan 8.240 nan 0.000 0.455 88 I N 1.428 122.009 120.570 0.019 0.000 2.226 88 I HA -0.199 3.972 4.170 0.003 0.000 0.245 88 I C 3.022 179.153 176.117 0.023 0.000 1.100 88 I CA 1.533 62.809 61.300 -0.039 0.000 1.374 88 I CB -0.490 37.445 38.000 -0.108 0.000 1.057 88 I HN 0.337 nan 8.210 nan 0.000 0.413 89 Q N 0.108 119.918 119.800 0.017 0.000 2.170 89 Q HA -0.290 4.051 4.340 0.003 0.000 0.203 89 Q C 2.170 178.187 176.000 0.028 0.000 0.976 89 Q CA 1.518 57.329 55.803 0.012 0.000 0.858 89 Q CB -0.184 28.554 28.738 0.000 0.000 0.907 89 Q HN 0.403 nan 8.270 nan 0.000 0.433 90 Q N 0.163 119.991 119.800 0.048 0.000 2.084 90 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 90 Q C 1.663 177.655 176.000 -0.014 0.000 0.978 90 Q CA 1.646 57.451 55.803 0.004 0.000 0.844 90 Q CB -0.096 28.633 28.738 -0.017 0.000 0.898 90 Q HN 0.528 nan 8.270 nan 0.000 0.426 91 H N -0.715 118.354 119.070 -0.002 0.000 2.321 91 H HA -0.118 4.439 4.556 0.003 0.000 0.300 91 H C 1.972 177.302 175.328 0.004 0.000 1.087 91 H CA 1.512 57.586 56.048 0.042 0.000 1.319 91 H CB -0.106 29.710 29.762 0.089 0.000 1.379 91 H HN 0.281 nan 8.280 nan 0.000 0.501 92 L N 1.051 122.330 121.223 0.093 0.000 2.012 92 L HA -0.073 4.269 4.340 0.003 0.000 0.210 92 L C 2.570 179.423 176.870 -0.028 0.000 1.073 92 L CA 1.977 56.816 54.840 -0.002 0.000 0.748 92 L CB -1.081 40.965 42.059 -0.021 0.000 0.891 92 L HN 0.244 nan 8.230 nan 0.000 0.431 93 G N -1.412 107.376 108.800 -0.020 0.000 2.459 93 G HA2 -0.282 3.680 3.960 0.003 0.000 0.217 93 G HA3 -0.282 3.680 3.960 0.003 0.000 0.217 93 G C 1.413 176.282 174.900 -0.052 0.000 1.183 93 G CA 0.662 45.741 45.100 -0.034 0.000 0.776 93 G HN 0.451 nan 8.290 nan 0.000 0.552 94 Q N -0.343 119.416 119.800 -0.068 0.000 2.124 94 Q HA 0.002 4.344 4.340 0.003 0.000 0.202 94 Q C 2.718 178.685 176.000 -0.054 0.000 0.977 94 Q CA 0.616 56.361 55.803 -0.097 0.000 0.850 94 Q CB -0.513 28.151 28.738 -0.124 0.000 0.901 94 Q HN 0.361 nan 8.270 nan 0.000 0.429 95 L N 1.572 122.774 121.223 -0.034 0.000 2.046 95 L HA -0.154 4.188 4.340 0.003 0.000 0.208 95 L C 1.860 178.791 176.870 0.102 0.000 1.077 95 L CA 1.506 56.351 54.840 0.009 0.000 0.747 95 L CB -1.147 40.814 42.059 -0.164 0.000 0.896 95 L HN 0.200 nan 8.230 nan 0.000 0.432 96 N N -1.028 117.672 118.700 0.001 0.000 2.104 96 N HA -0.222 4.520 4.740 0.003 0.000 0.190 96 N C 1.882 177.421 175.510 0.050 0.000 1.024 96 N CA 1.391 54.446 53.050 0.007 0.000 0.853 96 N CB -0.297 38.173 38.487 -0.028 0.000 1.008 96 N HN 0.359 nan 8.380 nan 0.000 0.424 97 M N 0.192 119.792 119.600 0.000 0.000 2.059 97 M HA -0.143 4.338 4.480 0.003 0.000 0.259 97 M C 2.027 178.312 176.300 -0.024 0.000 1.072 97 M CA 1.267 56.541 55.300 -0.043 0.000 1.117 97 M CB -0.217 32.298 32.600 -0.141 0.000 1.320 97 M HN 0.098 nan 8.290 nan 0.000 0.408 98 L N 0.337 121.545 121.223 -0.025 0.000 2.034 98 L HA -0.303 4.038 4.340 0.003 0.000 0.217 98 L C 2.027 178.932 176.870 0.059 0.000 1.077 98 L CA 2.320 57.145 54.840 -0.024 0.000 0.769 98 L CB -1.008 41.055 42.059 0.006 0.000 0.890 98 L HN 0.405 nan 8.230 nan 0.000 0.435 99 H N -1.385 117.762 119.070 0.128 0.000 2.333 99 H HA -0.071 4.486 4.556 0.003 0.000 0.302 99 H C 2.376 177.747 175.328 0.071 0.000 1.075 99 H CA 1.792 57.919 56.048 0.131 0.000 1.348 99 H CB -0.109 29.676 29.762 0.038 0.000 1.393 99 H HN 0.275 nan 8.280 nan 0.000 0.509 100 R N 0.890 121.486 120.500 0.160 0.000 2.096 100 R HA -0.047 4.294 4.340 0.003 0.000 0.235 100 R C 1.828 178.177 176.300 0.082 0.000 1.127 100 R CA 1.362 57.518 56.100 0.094 0.000 0.968 100 R CB 0.098 30.435 30.300 0.062 0.000 0.861 100 R HN 0.216 nan 8.270 nan 0.000 0.440 101 R N -0.847 119.696 120.500 0.071 0.000 2.240 101 R HA 0.124 4.465 4.340 0.003 0.000 0.203 101 R C 1.878 178.228 176.300 0.084 0.000 1.011 101 R CA 0.732 56.877 56.100 0.074 0.000 1.007 101 R CB 0.267 30.596 30.300 0.049 0.000 0.911 101 R HN 0.101 nan 8.270 nan 0.000 0.468 102 S N -0.550 115.206 115.700 0.095 0.000 2.481 102 S HA 0.030 4.502 4.470 0.003 0.000 0.231 102 S C 1.332 175.993 174.600 0.101 0.000 0.996 102 S CA 0.996 59.265 58.200 0.116 0.000 0.942 102 S CB 0.433 63.760 63.200 0.212 0.000 0.768 102 S HN 0.684 nan 8.310 nan 0.000 0.520 103 G N 0.374 109.227 108.800 0.088 0.000 2.176 103 G HA2 -0.199 3.762 3.960 0.003 0.000 0.232 103 G HA3 -0.199 3.762 3.960 0.003 0.000 0.232 103 G C 0.030 174.965 174.900 0.059 0.000 0.986 103 G CA -0.033 45.107 45.100 0.067 0.000 0.643 103 G HN 0.419 nan 8.290 nan 0.000 0.522 104 L N 1.091 122.361 121.223 0.079 0.000 2.416 104 L HA 0.537 4.879 4.340 0.003 0.000 0.262 104 L C -1.768 175.145 176.870 0.070 0.000 1.093 104 L CA -2.354 52.525 54.840 0.066 0.000 0.801 104 L CB 0.832 42.934 42.059 0.072 0.000 1.191 104 L HN -0.126 nan 8.230 nan 0.000 0.459 105 P HA 0.144 nan 4.420 nan 0.000 0.271 105 P C -1.104 176.171 177.300 -0.040 0.000 1.218 105 P CA -0.318 62.779 63.100 -0.005 0.000 0.780 105 P CB 0.445 32.126 31.700 -0.032 0.000 0.901 106 R N 4.135 124.601 120.500 -0.055 0.000 2.543 106 R HA 0.116 4.457 4.340 0.003 0.000 0.277 106 R C -1.385 174.793 176.300 -0.203 0.000 1.074 106 R CA -1.060 54.968 56.100 -0.120 0.000 1.076 106 R CB -0.582 29.679 30.300 -0.065 0.000 0.993 106 R HN 0.409 nan 8.270 nan 0.000 0.459 107 P HA -0.236 nan 4.420 nan 0.000 0.218 107 P C 0.723 177.934 177.300 -0.148 0.000 1.154 107 P CA 1.518 64.463 63.100 -0.258 0.000 0.872 107 P CB 0.205 31.722 31.700 -0.305 0.000 0.790 108 S N -0.959 114.669 115.700 -0.120 0.000 2.442 108 S HA -0.132 4.340 4.470 0.003 0.000 0.236 108 S C 1.325 175.889 174.600 -0.060 0.000 1.007 108 S CA 1.083 59.237 58.200 -0.077 0.000 0.965 108 S CB -0.992 62.172 63.200 -0.060 0.000 0.773 108 S HN 0.240 nan 8.310 nan 0.000 0.504 109 D N 1.711 122.072 120.400 -0.064 0.000 2.384 109 D HA -0.013 4.629 4.640 0.003 0.000 0.222 109 D C 0.913 177.186 176.300 -0.045 0.000 0.976 109 D CA 0.396 54.368 54.000 -0.047 0.000 0.915 109 D CB -0.116 40.657 40.800 -0.044 0.000 0.896 109 D HN 0.455 nan 8.370 nan 0.000 0.523 110 S N -0.795 114.872 115.700 -0.054 0.000 2.565 110 S HA 0.251 4.723 4.470 0.003 0.000 0.290 110 S C 0.844 175.423 174.600 -0.035 0.000 1.150 110 S CA -0.783 57.392 58.200 -0.043 0.000 1.058 110 S CB 1.897 65.068 63.200 -0.048 0.000 1.032 110 S HN -0.071 nan 8.310 nan 0.000 0.510 111 N N 1.856 120.541 118.700 -0.025 0.000 2.166 111 N HA -0.095 4.647 4.740 0.003 0.000 0.186 111 N C 2.018 177.517 175.510 -0.018 0.000 1.019 111 N CA 1.217 54.255 53.050 -0.020 0.000 0.856 111 N CB -0.340 38.139 38.487 -0.013 0.000 0.993 111 N HN 0.821 nan 8.380 nan 0.000 0.426 112 A N 0.402 123.213 122.820 -0.016 0.000 1.978 112 A HA -0.114 4.208 4.320 0.003 0.000 0.220 112 A C 2.267 179.840 177.584 -0.018 0.000 1.170 112 A CA 1.294 53.325 52.037 -0.010 0.000 0.636 112 A CB -0.473 18.526 19.000 -0.001 0.000 0.810 112 A HN 0.135 nan 8.150 nan 0.000 0.448 113 V N -0.154 119.741 119.914 -0.032 0.000 2.426 113 V HA -0.129 3.992 4.120 0.003 0.000 0.242 113 V C 2.751 178.820 176.094 -0.042 0.000 1.036 113 V CA 1.854 64.127 62.300 -0.045 0.000 1.044 113 V CB -0.468 31.313 31.823 -0.070 0.000 0.688 113 V HN 0.648 nan 8.190 nan 0.000 0.462 114 S N 0.844 116.521 115.700 -0.039 0.000 2.370 114 S HA -0.182 4.290 4.470 0.003 0.000 0.226 114 S C 1.955 176.539 174.600 -0.027 0.000 1.033 114 S CA 1.548 59.729 58.200 -0.032 0.000 1.011 114 S CB -0.506 62.678 63.200 -0.028 0.000 0.852 114 S HN 0.458 nan 8.310 nan 0.000 0.457 115 L N 0.724 121.933 121.223 -0.023 0.000 2.072 115 L HA 0.023 4.364 4.340 0.003 0.000 0.205 115 L C 2.623 179.482 176.870 -0.019 0.000 1.079 115 L CA 0.807 55.636 54.840 -0.018 0.000 0.752 115 L CB -0.520 41.531 42.059 -0.013 0.000 0.906 115 L HN 0.255 nan 8.230 nan 0.000 0.436 116 V N -0.333 119.568 119.914 -0.022 0.000 2.667 116 V HA -0.275 3.847 4.120 0.003 0.000 0.252 116 V C 2.400 178.475 176.094 -0.032 0.000 1.065 116 V CA 1.400 63.685 62.300 -0.023 0.000 1.083 116 V CB 0.174 31.984 31.823 -0.022 0.000 0.692 116 V HN 0.372 nan 8.190 nan 0.000 0.468 117 M N 0.180 119.759 119.600 -0.035 0.000 2.099 117 M HA -0.110 4.372 4.480 0.003 0.000 0.262 117 M C 2.152 178.433 176.300 -0.031 0.000 1.067 117 M CA 1.890 57.167 55.300 -0.038 0.000 1.124 117 M CB -0.639 31.939 32.600 -0.037 0.000 1.353 117 M HN 0.198 nan 8.290 nan 0.000 0.410 118 R N -0.845 119.640 120.500 -0.026 0.000 2.094 118 R HA -0.214 4.128 4.340 0.003 0.000 0.239 118 R C 2.471 178.758 176.300 -0.022 0.000 1.137 118 R CA 2.098 58.184 56.100 -0.022 0.000 0.943 118 R CB -0.680 29.609 30.300 -0.019 0.000 0.850 118 R HN 0.442 nan 8.270 nan 0.000 0.433 119 R N 1.042 121.529 120.500 -0.022 0.000 2.083 119 R HA -0.143 4.199 4.340 0.003 0.000 0.237 119 R C 2.275 178.560 176.300 -0.025 0.000 1.137 119 R CA 1.620 57.707 56.100 -0.020 0.000 0.951 119 R CB -0.330 29.960 30.300 -0.017 0.000 0.851 119 R HN 0.190 nan 8.270 nan 0.000 0.434 120 I N 0.473 121.024 120.570 -0.032 0.000 2.208 120 I HA -0.329 3.843 4.170 0.003 0.000 0.245 120 I C 2.899 178.994 176.117 -0.036 0.000 1.097 120 I CA 1.443 62.719 61.300 -0.040 0.000 1.363 120 I CB -0.345 37.622 38.000 -0.054 0.000 1.051 120 I HN 0.302 nan 8.210 nan 0.000 0.413 121 R N 1.365 121.846 120.500 -0.032 0.000 2.070 121 R HA -0.205 4.137 4.340 0.003 0.000 0.232 121 R C 2.320 178.606 176.300 -0.023 0.000 1.138 121 R CA 1.765 57.849 56.100 -0.027 0.000 0.936 121 R CB -0.122 30.164 30.300 -0.023 0.000 0.839 121 R HN 0.261 nan 8.270 nan 0.000 0.429 122 K N 0.132 120.520 120.400 -0.021 0.000 2.103 122 K HA -0.170 4.152 4.320 0.003 0.000 0.207 122 K C 2.113 178.703 176.600 -0.018 0.000 1.048 122 K CA 1.866 58.142 56.287 -0.018 0.000 0.930 122 K CB -0.045 32.446 32.500 -0.016 0.000 0.716 122 K HN 0.386 nan 8.250 nan 0.000 0.444 123 E N 0.509 120.697 120.200 -0.020 0.000 2.046 123 E HA -0.124 4.228 4.350 0.003 0.000 0.190 123 E C 1.846 178.433 176.600 -0.021 0.000 0.982 123 E CA 0.924 57.313 56.400 -0.019 0.000 0.800 123 E CB -0.030 29.657 29.700 -0.021 0.000 0.756 123 E HN 0.236 nan 8.360 nan 0.000 0.449 124 N N 0.436 119.121 118.700 -0.025 0.000 2.069 124 N HA -0.144 4.598 4.740 0.003 0.000 0.191 124 N C 1.863 177.361 175.510 -0.020 0.000 1.031 124 N CA 0.870 53.904 53.050 -0.026 0.000 0.852 124 N CB -0.417 38.051 38.487 -0.032 0.000 1.018 124 N HN -0.054 nan 8.380 nan 0.000 0.423 125 V N 1.504 121.407 119.914 -0.019 0.000 2.255 125 V HA -0.241 3.881 4.120 0.003 0.000 0.247 125 V C 1.458 177.544 176.094 -0.014 0.000 1.051 125 V CA 1.870 64.161 62.300 -0.015 0.000 1.018 125 V CB -0.588 31.226 31.823 -0.015 0.000 0.641 125 V HN 0.283 nan 8.190 nan 0.000 0.445 126 D N 0.459 120.850 120.400 -0.014 0.000 2.221 126 D HA -0.128 4.513 4.640 0.003 0.000 0.204 126 D C 1.905 178.198 176.300 -0.012 0.000 0.982 126 D CA 1.542 55.534 54.000 -0.012 0.000 0.857 126 D CB -0.277 40.516 40.800 -0.012 0.000 0.934 126 D HN 0.502 nan 8.370 nan 0.000 0.475 127 A N -0.628 122.184 122.820 -0.014 0.000 2.238 127 A HA 0.427 4.749 4.320 0.003 0.000 0.208 127 A C 1.782 179.358 177.584 -0.012 0.000 1.177 127 A CA 1.062 53.091 52.037 -0.014 0.000 0.804 127 A CB -0.097 18.893 19.000 -0.017 0.000 0.823 127 A HN 0.264 nan 8.150 nan 0.000 0.482 128 G N -0.860 107.933 108.800 -0.011 0.000 2.179 128 G HA2 -0.221 3.741 3.960 0.003 0.000 0.220 128 G HA3 -0.221 3.741 3.960 0.003 0.000 0.220 128 G C 0.042 174.938 174.900 -0.008 0.000 0.990 128 G CA 0.204 45.298 45.100 -0.009 0.000 0.646 128 G HN 0.683 nan 8.290 nan 0.000 0.517 129 E N 0.721 120.915 120.200 -0.010 0.000 2.413 129 E HA 0.496 4.848 4.350 0.003 0.000 0.263 129 E C 0.341 176.939 176.600 -0.004 0.000 1.015 129 E CA 0.017 56.412 56.400 -0.009 0.000 0.916 129 E CB 0.299 29.991 29.700 -0.015 0.000 0.947 129 E HN 0.448 nan 8.360 nan 0.000 0.440 130 R N 1.864 122.365 120.500 0.003 0.000 2.626 130 R HA 0.423 4.764 4.340 0.003 0.000 0.274 130 R C -1.015 175.297 176.300 0.020 0.000 1.031 130 R CA -0.788 55.317 56.100 0.008 0.000 0.898 130 R CB 1.861 32.165 30.300 0.008 0.000 1.222 130 R HN 0.603 nan 8.270 nan 0.000 0.455 131 A N 2.682 125.515 122.820 0.022 0.000 2.448 131 A HA 0.269 4.591 4.320 0.003 0.000 0.239 131 A C -0.199 177.419 177.584 0.058 0.000 1.080 131 A CA 0.107 52.169 52.037 0.041 0.000 0.779 131 A CB 0.366 19.386 19.000 0.032 0.000 1.026 131 A HN 0.478 nan 8.150 nan 0.000 0.499 132 K N 0.633 121.095 120.400 0.104 0.000 2.258 132 K HA 0.555 4.877 4.320 0.003 0.000 0.236 132 K C -0.690 175.907 176.600 -0.005 0.000 1.008 132 K CA -0.491 55.869 56.287 0.121 0.000 0.869 132 K CB 1.409 34.101 32.500 0.321 0.000 1.171 132 K HN 0.811 nan 8.250 nan 0.000 0.447 133 Q N -0.168 119.490 119.800 -0.237 0.000 2.397 133 Q HA 0.463 4.805 4.340 0.003 0.000 0.275 133 Q C -1.126 174.237 176.000 -1.062 0.000 1.090 133 Q CA -0.899 54.643 55.803 -0.436 0.000 0.809 133 Q CB 2.439 31.109 28.738 -0.114 0.000 1.362 133 Q HN 0.758 nan 8.270 nan 0.000 0.431 134 A N 1.875 124.080 122.820 -1.024 0.000 2.566 134 A HA 0.075 4.396 4.320 0.003 0.000 0.245 134 A C -0.185 177.199 177.584 -0.333 0.000 1.056 134 A CA -0.155 51.453 52.037 -0.715 0.000 0.757 134 A CB -0.163 18.672 19.000 -0.276 0.000 0.979 134 A HN 0.642 nan 8.150 nan 0.000 0.508 135 L N 3.043 124.184 121.223 -0.138 0.000 2.578 135 L HA 0.321 4.663 4.340 0.003 0.000 0.279 135 L C 0.864 177.813 176.870 0.131 0.000 1.227 135 L CA 0.885 55.731 54.840 0.009 0.000 0.900 135 L CB -0.028 42.045 42.059 0.023 0.000 1.144 135 L HN 0.880 nan 8.230 nan 0.000 0.496 136 A N 5.349 128.248 122.820 0.132 0.000 2.425 136 A HA 0.284 4.606 4.320 0.003 0.000 0.249 136 A C -0.596 177.180 177.584 0.321 0.000 1.084 136 A CA -0.209 51.910 52.037 0.137 0.000 0.781 136 A CB -0.244 18.800 19.000 0.073 0.000 1.019 136 A HN 0.685 nan 8.150 nan 0.000 0.490 137 F N 2.128 122.053 119.950 -0.042 0.000 2.325 137 F HA 0.432 4.962 4.527 0.004 0.000 0.369 137 F C 0.163 175.915 175.800 -0.080 0.000 1.095 137 F CA -0.301 57.546 58.000 -0.256 0.000 1.082 137 F CB 0.802 39.503 39.000 -0.497 0.000 1.289 137 F HN 0.760 nan 8.300 nan 0.000 0.462 138 E N 2.874 122.835 120.200 -0.399 0.000 2.285 138 E HA 0.310 4.662 4.350 0.003 0.000 0.254 138 E C 0.601 176.826 176.600 -0.624 0.000 1.011 138 E CA -0.924 55.316 56.400 -0.268 0.000 0.873 138 E CB 1.047 30.704 29.700 -0.072 0.000 1.229 138 E HN 0.482 nan 8.360 nan 0.000 0.422 139 R N 0.282 120.531 120.500 -0.418 0.000 2.103 139 R HA -0.143 4.199 4.340 0.003 0.000 0.242 139 R C 1.796 177.923 176.300 -0.288 0.000 1.142 139 R CA 2.491 58.335 56.100 -0.426 0.000 0.960 139 R CB -1.014 29.235 30.300 -0.084 0.000 0.858 139 R HN 0.543 nan 8.270 nan 0.000 0.439 140 T N 1.047 115.485 114.554 -0.193 0.000 2.788 140 T HA -0.092 4.260 4.350 0.003 0.000 0.268 140 T C 1.065 175.670 174.700 -0.158 0.000 1.044 140 T CA 1.536 63.560 62.100 -0.126 0.000 1.139 140 T CB -0.317 68.522 68.868 -0.049 0.000 0.867 140 T HN 0.349 nan 8.240 nan 0.000 0.454 141 D N 0.631 120.875 120.400 -0.260 0.000 2.097 141 D HA -0.062 4.579 4.640 0.003 0.000 0.195 141 D C 1.814 177.895 176.300 -0.365 0.000 0.989 141 D CA 0.849 54.683 54.000 -0.276 0.000 0.827 141 D CB -0.416 40.067 40.800 -0.529 0.000 0.966 141 D HN 0.304 nan 8.370 nan 0.000 0.456 142 F N 2.428 121.885 119.950 -0.821 0.000 2.126 142 F HA -0.180 4.348 4.527 0.002 0.000 0.299 142 F C 1.687 177.355 175.800 -0.220 0.000 1.096 142 F CA 1.316 59.030 58.000 -0.476 0.000 1.255 142 F CB -0.254 38.387 39.000 -0.598 0.000 0.997 142 F HN -0.210 nan 8.300 nan 0.000 0.479 143 D N -0.129 120.055 120.400 -0.360 0.000 2.144 143 D HA -0.169 4.472 4.640 0.003 0.000 0.199 143 D C 2.274 178.430 176.300 -0.240 0.000 0.984 143 D CA 1.259 55.048 54.000 -0.351 0.000 0.834 143 D CB -0.403 40.276 40.800 -0.202 0.000 0.955 143 D HN 0.473 nan 8.370 nan 0.000 0.465 144 Q N 0.061 119.770 119.800 -0.151 0.000 2.016 144 Q HA -0.069 4.273 4.340 0.003 0.000 0.200 144 Q C 2.407 178.373 176.000 -0.057 0.000 0.978 144 Q CA 0.815 56.571 55.803 -0.078 0.000 0.833 144 Q CB -0.007 28.719 28.738 -0.020 0.000 0.895 144 Q HN 0.114 nan 8.270 nan 0.000 0.427 145 V N 1.067 120.973 119.914 -0.012 0.000 2.332 145 V HA -0.310 3.812 4.120 0.003 0.000 0.248 145 V C 2.350 178.419 176.094 -0.042 0.000 1.055 145 V CA 2.176 64.505 62.300 0.049 0.000 1.038 145 V CB -0.595 31.345 31.823 0.195 0.000 0.651 145 V HN 0.327 nan 8.190 nan 0.000 0.450 146 R N 0.936 121.319 120.500 -0.194 0.000 2.081 146 R HA -0.181 4.161 4.340 0.003 0.000 0.235 146 R C 2.545 178.755 176.300 -0.150 0.000 1.131 146 R CA 2.024 57.974 56.100 -0.251 0.000 0.960 146 R CB -0.413 29.542 30.300 -0.575 0.000 0.856 146 R HN 0.672 nan 8.270 nan 0.000 0.436 147 S N 0.143 115.758 115.700 -0.142 0.000 2.402 147 S HA -0.103 4.369 4.470 0.003 0.000 0.229 147 S C 2.020 176.587 174.600 -0.055 0.000 1.021 147 S CA 0.968 59.112 58.200 -0.092 0.000 0.974 147 S CB -0.331 62.817 63.200 -0.087 0.000 0.800 147 S HN 0.352 nan 8.310 nan 0.000 0.484 148 L N -0.203 120.994 121.223 -0.044 0.000 2.095 148 L HA 0.172 4.514 4.340 0.003 0.000 0.204 148 L C 2.769 179.634 176.870 -0.008 0.000 1.080 148 L CA 1.257 56.084 54.840 -0.021 0.000 0.759 148 L CB -0.300 41.753 42.059 -0.011 0.000 0.914 148 L HN 0.332 nan 8.230 nan 0.000 0.439 149 M N -0.928 118.670 119.600 -0.003 0.000 2.501 149 M HA -0.053 4.429 4.480 0.003 0.000 0.261 149 M C 1.964 178.274 176.300 0.017 0.000 1.129 149 M CA 0.516 55.826 55.300 0.016 0.000 1.126 149 M CB 0.104 32.725 32.600 0.034 0.000 1.359 149 M HN 0.211 nan 8.290 nan 0.000 0.471 150 E N 0.236 120.435 120.200 -0.001 0.000 2.338 150 E HA -0.155 4.197 4.350 0.003 0.000 0.197 150 E C 0.848 177.457 176.600 0.015 0.000 1.007 150 E CA 0.933 57.338 56.400 0.008 0.000 0.849 150 E CB -0.316 29.374 29.700 -0.016 0.000 0.774 150 E HN 0.475 nan 8.360 nan 0.000 0.506 151 N N 0.929 119.635 118.700 0.009 0.000 2.412 151 N HA -0.025 4.717 4.740 0.003 0.000 0.184 151 N C 0.158 175.681 175.510 0.021 0.000 1.101 151 N CA 0.280 53.337 53.050 0.012 0.000 0.881 151 N CB 0.597 39.087 38.487 0.004 0.000 0.969 151 N HN 0.049 nan 8.380 nan 0.000 0.459 152 S N 0.706 116.423 115.700 0.028 0.000 2.548 152 S HA 0.100 4.572 4.470 0.003 0.000 0.277 152 S C 0.467 175.096 174.600 0.047 0.000 1.315 152 S CA -0.397 57.825 58.200 0.036 0.000 1.050 152 S CB 0.923 64.147 63.200 0.040 0.000 0.918 152 S HN 0.048 nan 8.310 nan 0.000 0.497 153 D N 2.809 123.236 120.400 0.045 0.000 2.369 153 D HA 0.104 4.745 4.640 0.003 0.000 0.211 153 D C 0.239 176.577 176.300 0.062 0.000 1.077 153 D CA 0.108 54.139 54.000 0.051 0.000 0.842 153 D CB 0.227 41.050 40.800 0.039 0.000 0.947 153 D HN 0.519 nan 8.370 nan 0.000 0.509 154 R N 0.500 121.037 120.500 0.062 0.000 2.570 154 R HA 0.052 4.393 4.340 0.003 0.000 0.277 154 R C 1.273 177.635 176.300 0.103 0.000 1.039 154 R CA -0.218 55.924 56.100 0.071 0.000 1.065 154 R CB 0.982 31.317 30.300 0.059 0.000 0.964 154 R HN 0.068 nan 8.270 nan 0.000 0.428 155 C N 2.478 121.853 119.300 0.125 0.000 2.457 155 C HA -0.098 4.364 4.460 0.003 0.000 0.278 155 C C 2.585 177.714 174.990 0.232 0.000 1.309 155 C CA 0.796 59.936 59.018 0.204 0.000 1.735 155 C CB -0.694 27.165 27.740 0.198 0.000 1.992 155 C HN 0.865 nan 8.230 nan 0.000 0.493 156 Q N 0.036 119.921 119.800 0.142 0.000 2.124 156 Q HA -0.197 4.145 4.340 0.003 0.000 0.202 156 Q C 1.570 177.593 176.000 0.038 0.000 0.977 156 Q CA 2.006 57.854 55.803 0.074 0.000 0.850 156 Q CB -0.166 28.600 28.738 0.047 0.000 0.901 156 Q HN 0.654 nan 8.270 nan 0.000 0.429 157 D N 0.254 120.691 120.400 0.062 0.000 2.144 157 D HA -0.116 4.526 4.640 0.003 0.000 0.200 157 D C 1.860 178.202 176.300 0.070 0.000 0.978 157 D CA 0.947 54.979 54.000 0.053 0.000 0.833 157 D CB -0.097 40.737 40.800 0.057 0.000 0.961 157 D HN 0.367 nan 8.370 nan 0.000 0.470 158 I N 0.541 121.185 120.570 0.124 0.000 2.286 158 I HA -0.179 3.993 4.170 0.003 0.000 0.245 158 I C 2.644 178.848 176.117 0.146 0.000 1.104 158 I CA 0.607 62.017 61.300 0.182 0.000 1.397 158 I CB -0.113 38.050 38.000 0.272 0.000 1.072 158 I HN -0.098 nan 8.210 nan 0.000 0.417 159 R N 1.230 121.732 120.500 0.003 0.000 2.080 159 R HA -0.205 4.136 4.340 0.003 0.000 0.236 159 R C 2.140 178.287 176.300 -0.255 0.000 1.137 159 R CA 2.127 57.897 56.100 -0.550 0.000 0.943 159 R CB -0.217 29.540 30.300 -0.905 0.000 0.846 159 R HN 0.309 nan 8.270 nan 0.000 0.431 160 N N 0.804 119.411 118.700 -0.155 0.000 2.104 160 N HA -0.189 4.552 4.740 0.003 0.000 0.190 160 N C 1.563 177.066 175.510 -0.012 0.000 1.024 160 N CA 0.963 53.952 53.050 -0.102 0.000 0.853 160 N CB -0.397 38.048 38.487 -0.070 0.000 1.008 160 N HN 0.154 nan 8.380 nan 0.000 0.424 161 L N 0.769 122.015 121.223 0.038 0.000 2.093 161 L HA 0.056 4.398 4.340 0.003 0.000 0.208 161 L C 1.996 178.949 176.870 0.138 0.000 1.085 161 L CA 1.323 56.227 54.840 0.106 0.000 0.755 161 L CB -1.089 41.037 42.059 0.112 0.000 0.904 161 L HN 0.148 nan 8.230 nan 0.000 0.435 162 A N -1.102 121.798 122.820 0.133 0.000 1.898 162 A HA -0.250 4.072 4.320 0.003 0.000 0.216 162 A C 2.245 179.945 177.584 0.193 0.000 1.181 162 A CA 1.690 53.845 52.037 0.197 0.000 0.620 162 A CB -1.054 18.089 19.000 0.238 0.000 0.819 162 A HN 0.505 nan 8.150 nan 0.000 0.442 163 F N 0.809 120.703 119.950 -0.095 0.000 2.051 163 F HA -0.152 4.378 4.527 0.004 0.000 0.296 163 F C 1.885 177.471 175.800 -0.355 0.000 1.122 163 F CA 1.828 59.573 58.000 -0.425 0.000 1.201 163 F CB -0.569 37.909 39.000 -0.870 0.000 0.978 163 F HN 0.136 nan 8.300 nan 0.000 0.472 164 L N 0.353 121.212 121.223 -0.607 0.000 2.043 164 L HA -0.212 4.130 4.340 0.003 0.000 0.212 164 L C 2.814 179.343 176.870 -0.569 0.000 1.075 164 L CA 1.536 55.910 54.840 -0.776 0.000 0.752 164 L CB -1.673 40.160 42.059 -0.376 0.000 0.891 164 L HN 0.424 nan 8.230 nan 0.000 0.432 165 G N -0.007 108.604 108.800 -0.316 0.000 2.418 165 G HA2 -0.200 3.761 3.960 0.003 0.000 0.217 165 G HA3 -0.200 3.761 3.960 0.003 0.000 0.217 165 G C 1.591 176.324 174.900 -0.279 0.000 1.158 165 G CA 0.650 45.512 45.100 -0.396 0.000 0.771 165 G HN 0.283 nan 8.290 nan 0.000 0.545 166 I N 1.300 121.755 120.570 -0.193 0.000 2.179 166 I HA -0.165 4.007 4.170 0.003 0.000 0.242 166 I C 3.323 179.300 176.117 -0.234 0.000 1.088 166 I CA 0.907 62.129 61.300 -0.130 0.000 1.357 166 I CB -0.261 37.745 38.000 0.011 0.000 1.051 166 I HN 0.249 nan 8.210 nan 0.000 0.409 167 A N 0.318 122.871 122.820 -0.445 0.000 1.892 167 A HA -0.313 4.009 4.320 0.003 0.000 0.218 167 A C 2.306 179.765 177.584 -0.207 0.000 1.188 167 A CA 1.961 53.758 52.037 -0.400 0.000 0.631 167 A CB -1.115 17.477 19.000 -0.681 0.000 0.822 167 A HN 0.540 nan 8.150 nan 0.000 0.447 168 Y N 0.737 120.848 120.300 -0.315 0.000 2.220 168 Y HA -0.145 4.406 4.550 0.002 0.000 0.291 168 Y C 2.370 178.158 175.900 -0.187 0.000 1.129 168 Y CA 1.782 59.759 58.100 -0.204 0.000 1.161 168 Y CB -0.299 37.995 38.460 -0.277 0.000 0.997 168 Y HN 0.371 nan 8.280 nan 0.000 0.522 169 N N -0.232 118.334 118.700 -0.223 0.000 2.043 169 N HA -0.179 4.563 4.740 0.003 0.000 0.193 169 N C 1.830 177.214 175.510 -0.210 0.000 1.037 169 N CA 2.521 55.450 53.050 -0.201 0.000 0.851 169 N CB -0.529 37.906 38.487 -0.087 0.000 1.027 169 N HN 0.594 nan 8.380 nan 0.000 0.422 170 T N -2.353 112.099 114.554 -0.171 0.000 3.051 170 T HA 0.138 4.490 4.350 0.003 0.000 0.255 170 T C 1.200 175.803 174.700 -0.161 0.000 1.085 170 T CA 0.408 62.427 62.100 -0.134 0.000 1.109 170 T CB 0.160 68.972 68.868 -0.093 0.000 0.921 170 T HN 0.102 nan 8.240 nan 0.000 0.488 171 L N -0.634 120.473 121.223 -0.194 0.000 4.813 171 L HA -0.137 4.205 4.340 0.003 0.000 0.434 171 L C 0.488 177.234 176.870 -0.206 0.000 1.106 171 L CA 0.392 55.111 54.840 -0.201 0.000 0.991 171 L CB -2.225 39.719 42.059 -0.191 0.000 2.005 171 L HN 0.449 nan 8.230 nan 0.000 0.817 172 L N 0.212 121.343 121.223 -0.153 0.000 2.499 172 L HA 0.035 4.377 4.340 0.003 0.000 0.281 172 L C 1.346 178.162 176.870 -0.089 0.000 1.234 172 L CA 0.225 54.996 54.840 -0.115 0.000 0.839 172 L CB 0.215 42.240 42.059 -0.057 0.000 1.104 172 L HN 0.176 nan 8.230 nan 0.000 0.500 173 R N 2.526 122.994 120.500 -0.053 0.000 2.560 173 R HA 0.159 4.500 4.340 0.003 0.000 0.270 173 R C 1.436 177.787 176.300 0.085 0.000 1.074 173 R CA -0.456 55.662 56.100 0.030 0.000 1.140 173 R CB 0.719 31.064 30.300 0.076 0.000 1.073 173 R HN 0.673 nan 8.270 nan 0.000 0.527 174 I N -0.757 119.901 120.570 0.147 0.000 2.194 174 I HA -0.239 3.933 4.170 0.003 0.000 0.246 174 I C 1.928 178.101 176.117 0.094 0.000 1.093 174 I CA 1.957 63.359 61.300 0.170 0.000 1.355 174 I CB -0.585 37.529 38.000 0.191 0.000 1.046 174 I HN 0.620 nan 8.210 nan 0.000 0.413 175 A N 1.250 124.112 122.820 0.069 0.000 1.972 175 A HA -0.191 4.131 4.320 0.003 0.000 0.219 175 A C 2.160 179.773 177.584 0.047 0.000 1.169 175 A CA 1.921 53.989 52.037 0.052 0.000 0.635 175 A CB -0.650 18.390 19.000 0.067 0.000 0.810 175 A HN 0.647 nan 8.150 nan 0.000 0.446 176 E N -0.251 119.978 120.200 0.050 0.000 2.072 176 E HA -0.093 4.259 4.350 0.003 0.000 0.191 176 E C 1.798 178.443 176.600 0.075 0.000 0.985 176 E CA 1.178 57.603 56.400 0.042 0.000 0.801 176 E CB -0.271 29.435 29.700 0.011 0.000 0.750 176 E HN 0.687 nan 8.360 nan 0.000 0.452 177 I N 1.146 121.778 120.570 0.103 0.000 2.286 177 I HA -0.264 3.908 4.170 0.003 0.000 0.248 177 I C 2.405 178.641 176.117 0.199 0.000 1.115 177 I CA 0.979 62.386 61.300 0.178 0.000 1.392 177 I CB -0.221 37.919 38.000 0.232 0.000 1.065 177 I HN 0.097 nan 8.210 nan 0.000 0.418 178 A N 0.314 123.188 122.820 0.090 0.000 2.015 178 A HA -0.118 4.204 4.320 0.003 0.000 0.219 178 A C 2.327 179.866 177.584 -0.076 0.000 1.163 178 A CA 1.095 53.132 52.037 0.000 0.000 0.646 178 A CB -0.427 18.520 19.000 -0.088 0.000 0.806 178 A HN 0.304 nan 8.150 nan 0.000 0.448 179 R N -0.718 119.791 120.500 0.016 0.000 2.299 179 R HA 0.202 4.544 4.340 0.003 0.000 0.197 179 R C -0.298 176.170 176.300 0.280 0.000 0.971 179 R CA -0.130 56.026 56.100 0.092 0.000 1.030 179 R CB -0.211 30.147 30.300 0.096 0.000 0.932 179 R HN 0.478 nan 8.270 nan 0.000 0.477 180 I N 1.677 122.396 120.570 0.248 0.000 2.648 180 I HA -0.046 4.126 4.170 0.003 0.000 0.284 180 I C 0.601 176.911 176.117 0.323 0.000 1.153 180 I CA 0.654 62.099 61.300 0.241 0.000 1.426 180 I CB 0.475 38.594 38.000 0.199 0.000 1.381 180 I HN -0.037 nan 8.210 nan 0.000 0.571 181 R N 3.642 124.258 120.500 0.193 0.000 2.873 181 R HA 0.414 4.756 4.340 0.003 0.000 0.264 181 R C 0.864 177.194 176.300 0.050 0.000 1.026 181 R CA -0.918 55.234 56.100 0.088 0.000 1.002 181 R CB 1.647 31.919 30.300 -0.047 0.000 1.174 181 R HN 0.361 nan 8.270 nan 0.000 0.488 182 V N 1.965 121.884 119.914 0.008 0.000 2.287 182 V HA -0.325 3.797 4.120 0.003 0.000 0.248 182 V C 2.192 178.289 176.094 0.004 0.000 1.053 182 V CA 2.266 64.564 62.300 -0.003 0.000 1.027 182 V CB -0.687 31.118 31.823 -0.029 0.000 0.646 182 V HN 0.788 nan 8.190 nan 0.000 0.447 183 K N 0.095 120.493 120.400 -0.003 0.000 2.360 183 K HA -0.199 4.123 4.320 0.003 0.000 0.201 183 K C 1.246 177.863 176.600 0.028 0.000 1.046 183 K CA 1.823 58.112 56.287 0.003 0.000 0.945 183 K CB -0.388 32.106 32.500 -0.009 0.000 0.750 183 K HN 0.385 nan 8.250 nan 0.000 0.464 184 D N 1.096 121.528 120.400 0.054 0.000 2.363 184 D HA 0.047 4.689 4.640 0.003 0.000 0.220 184 D C 0.435 176.786 176.300 0.086 0.000 0.994 184 D CA 0.581 54.639 54.000 0.096 0.000 0.890 184 D CB 0.074 40.945 40.800 0.118 0.000 0.906 184 D HN 0.328 nan 8.370 nan 0.000 0.530 185 I N 1.434 122.036 120.570 0.054 0.000 2.304 185 I HA 0.047 4.219 4.170 0.003 0.000 0.291 185 I C 1.009 177.144 176.117 0.030 0.000 1.018 185 I CA -0.314 61.013 61.300 0.044 0.000 1.260 185 I CB 1.212 39.231 38.000 0.032 0.000 1.390 185 I HN -0.148 nan 8.210 nan 0.000 0.475 186 S N 7.090 122.810 115.700 0.032 0.000 2.694 186 S HA 0.710 5.182 4.470 0.003 0.000 0.286 186 S C -0.115 174.497 174.600 0.019 0.000 1.080 186 S CA -0.866 57.345 58.200 0.019 0.000 0.953 186 S CB 1.869 65.078 63.200 0.014 0.000 1.313 186 S HN 0.584 nan 8.310 nan 0.000 0.555 187 R N -0.484 120.025 120.500 0.015 0.000 2.710 187 R HA 0.525 4.867 4.340 0.003 0.000 0.270 187 R C -0.995 175.313 176.300 0.014 0.000 1.021 187 R CA -0.448 55.661 56.100 0.016 0.000 0.889 187 R CB 2.036 32.343 30.300 0.012 0.000 1.243 187 R HN 0.946 nan 8.270 nan 0.000 0.464 188 T N -2.668 111.896 114.554 0.016 0.000 2.897 188 T HA 0.183 4.535 4.350 0.003 0.000 0.278 188 T C 0.685 175.391 174.700 0.011 0.000 0.981 188 T CA -0.741 61.368 62.100 0.014 0.000 0.973 188 T CB 0.952 69.830 68.868 0.016 0.000 1.092 188 T HN 0.370 nan 8.240 nan 0.000 0.543 189 D N 1.167 121.573 120.400 0.010 0.000 2.104 189 D HA -0.060 4.582 4.640 0.003 0.000 0.194 189 D C 2.272 178.578 176.300 0.010 0.000 0.994 189 D CA 1.810 55.816 54.000 0.008 0.000 0.830 189 D CB -0.895 39.909 40.800 0.007 0.000 0.959 189 D HN 0.838 nan 8.370 nan 0.000 0.452 190 G N -0.491 108.316 108.800 0.013 0.000 2.498 190 G HA2 0.031 3.993 3.960 0.003 0.000 0.219 190 G HA3 0.031 3.993 3.960 0.003 0.000 0.219 190 G C 1.251 176.161 174.900 0.017 0.000 1.119 190 G CA 1.173 46.282 45.100 0.015 0.000 0.766 190 G HN 0.546 nan 8.290 nan 0.000 0.552 191 G N -0.863 107.947 108.800 0.017 0.000 2.201 191 G HA2 -0.228 3.733 3.960 0.003 0.000 0.212 191 G HA3 -0.228 3.733 3.960 0.003 0.000 0.212 191 G C 0.533 175.448 174.900 0.024 0.000 0.994 191 G CA -0.104 45.008 45.100 0.019 0.000 0.644 191 G HN 0.614 nan 8.290 nan 0.000 0.508 192 R N 0.450 120.965 120.500 0.026 0.000 2.537 192 R HA 0.443 4.785 4.340 0.003 0.000 0.280 192 R C 0.903 177.222 176.300 0.031 0.000 1.058 192 R CA 0.023 56.141 56.100 0.031 0.000 1.057 192 R CB 0.383 30.701 30.300 0.030 0.000 0.973 192 R HN 0.320 nan 8.270 nan 0.000 0.438 193 M N 3.307 122.929 119.600 0.036 0.000 2.238 193 M HA 0.144 4.626 4.480 0.003 0.000 0.347 193 M C -0.235 176.087 176.300 0.037 0.000 1.173 193 M CA 0.371 55.693 55.300 0.037 0.000 1.147 193 M CB 0.522 33.148 32.600 0.045 0.000 1.547 193 M HN 0.329 nan 8.290 nan 0.000 0.455 194 L N 4.666 125.911 121.223 0.037 0.000 2.362 194 L HA 0.579 4.921 4.340 0.003 0.000 0.275 194 L C -0.822 176.083 176.870 0.057 0.000 0.998 194 L CA -0.464 54.402 54.840 0.043 0.000 0.820 194 L CB 1.786 43.868 42.059 0.039 0.000 1.270 194 L HN 0.623 nan 8.230 nan 0.000 0.415 195 I N 2.464 123.072 120.570 0.062 0.000 2.378 195 I HA 0.289 4.460 4.170 0.003 0.000 0.291 195 I C -0.168 176.011 176.117 0.102 0.000 0.992 195 I CA -0.623 60.724 61.300 0.078 0.000 1.154 195 I CB 1.460 39.498 38.000 0.064 0.000 1.315 195 I HN 0.590 nan 8.210 nan 0.000 0.448 196 H N 6.934 126.020 119.070 0.025 0.000 2.580 196 H HA 0.429 4.987 4.556 0.003 0.000 0.322 196 H C -1.359 173.986 175.328 0.029 0.000 1.082 196 H CA -0.522 55.539 56.048 0.021 0.000 1.383 196 H CB 1.445 31.218 29.762 0.018 0.000 1.450 196 H HN 0.390 nan 8.280 nan 0.000 0.505 197 I N 5.226 125.480 120.570 -0.526 0.000 2.382 197 I HA 0.165 4.337 4.170 0.003 0.000 0.286 197 I C 1.201 176.987 176.117 -0.552 0.000 1.002 197 I CA -0.113 60.953 61.300 -0.390 0.000 1.135 197 I CB 1.794 39.690 38.000 -0.173 0.000 1.288 197 I HN 0.844 nan 8.210 nan 0.000 0.448 198 G N 5.773 114.349 108.800 -0.374 0.000 2.699 198 G HA2 -0.036 3.926 3.960 0.003 0.000 0.214 198 G HA3 -0.036 3.926 3.960 0.003 0.000 0.214 198 G C 0.656 175.499 174.900 -0.095 0.000 1.350 198 G CA -0.024 44.967 45.100 -0.183 0.000 0.873 198 G HN 0.474 nan 8.290 nan 0.000 0.570 199 R N 0.863 121.336 120.500 -0.045 0.000 2.308 199 R HA 0.477 4.818 4.340 0.003 0.000 0.305 199 R C 0.085 176.372 176.300 -0.022 0.000 1.053 199 R CA 0.243 56.332 56.100 -0.019 0.000 0.957 199 R CB 0.840 31.146 30.300 0.010 0.000 1.022 199 R HN 0.497 nan 8.270 nan 0.000 0.461 200 T N -0.318 114.222 114.554 -0.023 0.000 2.762 200 T HA 0.239 4.590 4.350 0.003 0.000 0.272 200 T C 0.910 175.606 174.700 -0.007 0.000 0.982 200 T CA -0.880 61.204 62.100 -0.026 0.000 1.013 200 T CB 1.110 69.943 68.868 -0.059 0.000 1.309 200 T HN 0.580 nan 8.240 nan 0.000 0.572 201 K N 0.009 120.401 120.400 -0.013 0.000 2.057 201 K HA -0.096 4.226 4.320 0.003 0.000 0.206 201 K C 2.123 178.724 176.600 0.002 0.000 1.050 201 K CA 1.933 58.222 56.287 0.004 0.000 0.935 201 K CB -0.642 31.858 32.500 0.000 0.000 0.715 201 K HN 0.787 nan 8.250 nan 0.000 0.439 202 T N -1.103 113.440 114.554 -0.019 0.000 3.035 202 T HA 0.083 4.435 4.350 0.003 0.000 0.259 202 T C 0.549 175.245 174.700 -0.007 0.000 1.078 202 T CA -0.121 61.971 62.100 -0.012 0.000 1.132 202 T CB 0.198 69.049 68.868 -0.029 0.000 0.900 202 T HN 0.071 nan 8.240 nan 0.000 0.480 203 L N 1.069 122.283 121.223 -0.014 0.000 2.370 203 L HA 0.726 5.067 4.340 0.003 0.000 0.266 203 L C -1.514 175.352 176.870 -0.005 0.000 1.002 203 L CA -1.106 53.729 54.840 -0.009 0.000 0.818 203 L CB 2.524 44.573 42.059 -0.016 0.000 1.325 203 L HN -0.053 nan 8.230 nan 0.000 0.418 204 V N 3.662 123.576 119.914 -0.000 0.000 2.465 204 V HA 0.588 4.710 4.120 0.003 0.000 0.263 204 V C -0.486 175.611 176.094 0.006 0.000 0.981 204 V CA 0.030 62.332 62.300 0.002 0.000 0.838 204 V CB 0.724 32.549 31.823 0.003 0.000 1.068 204 V HN 0.876 nan 8.190 nan 0.000 0.458 205 S N 1.317 117.023 115.700 0.010 0.000 2.627 205 S HA 0.505 4.977 4.470 0.003 0.000 0.283 205 S C 0.909 175.533 174.600 0.040 0.000 1.127 205 S CA 0.216 58.429 58.200 0.021 0.000 0.863 205 S CB 2.215 65.427 63.200 0.021 0.000 1.121 205 S HN 0.680 nan 8.310 nan 0.000 0.479 206 T N -1.005 113.578 114.554 0.047 0.000 3.067 206 T HA 0.244 4.596 4.350 0.003 0.000 0.261 206 T C 1.817 176.579 174.700 0.103 0.000 1.110 206 T CA 0.672 62.815 62.100 0.070 0.000 1.113 206 T CB -0.522 68.371 68.868 0.043 0.000 0.917 206 T HN 0.888 nan 8.240 nan 0.000 0.499 207 A N 2.002 124.874 122.820 0.087 0.000 1.832 207 A HA 0.504 4.826 4.320 0.003 0.000 0.214 207 A C 1.904 179.627 177.584 0.232 0.000 1.204 207 A CA 1.144 53.247 52.037 0.109 0.000 0.606 207 A CB -1.459 17.579 19.000 0.064 0.000 0.849 207 A HN 1.378 nan 8.150 nan 0.000 0.445 208 G N -2.176 106.702 108.800 0.130 0.000 2.645 208 G HA2 0.015 3.976 3.960 0.003 0.000 0.246 208 G HA3 0.015 3.976 3.960 0.003 0.000 0.246 208 G C -0.005 174.934 174.900 0.065 0.000 1.322 208 G CA 0.120 45.253 45.100 0.056 0.000 0.898 208 G HN 1.680 nan 8.290 nan 0.000 0.573 209 V N -0.058 119.846 119.914 -0.017 0.000 3.001 209 V HA 0.812 4.934 4.120 0.003 0.000 0.314 209 V C -0.254 175.870 176.094 0.050 0.000 1.099 209 V CA -0.465 61.846 62.300 0.018 0.000 0.989 209 V CB 1.882 33.689 31.823 -0.028 0.000 1.040 209 V HN 0.915 nan 8.190 nan 0.000 0.434 210 E N 3.381 123.629 120.200 0.080 0.000 2.238 210 E HA 0.540 4.892 4.350 0.003 0.000 0.267 210 E C -1.436 175.185 176.600 0.035 0.000 0.887 210 E CA -1.044 55.408 56.400 0.088 0.000 0.769 210 E CB 2.117 31.889 29.700 0.120 0.000 1.187 210 E HN 0.359 nan 8.360 nan 0.000 0.416 211 K N 1.245 121.662 120.400 0.028 0.000 2.450 211 K HA 0.486 4.808 4.320 0.003 0.000 0.257 211 K C -0.904 175.705 176.600 0.014 0.000 0.953 211 K CA -0.636 55.654 56.287 0.005 0.000 0.844 211 K CB 1.902 34.395 32.500 -0.012 0.000 1.103 211 K HN 0.572 nan 8.250 nan 0.000 0.429 212 A N 4.456 127.281 122.820 0.008 0.000 2.354 212 A HA 0.595 4.916 4.320 0.003 0.000 0.269 212 A C -0.251 177.340 177.584 0.012 0.000 1.109 212 A CA -0.476 51.570 52.037 0.015 0.000 0.800 212 A CB 0.275 19.284 19.000 0.014 0.000 1.045 212 A HN 0.659 nan 8.150 nan 0.000 0.489 213 L N 2.398 123.636 121.223 0.025 0.000 2.329 213 L HA 0.401 4.743 4.340 0.003 0.000 0.279 213 L C 0.965 177.861 176.870 0.043 0.000 1.014 213 L CA -0.660 54.200 54.840 0.033 0.000 0.814 213 L CB 1.917 44.004 42.059 0.045 0.000 1.257 213 L HN 0.931 nan 8.230 nan 0.000 0.424 214 S N 2.196 117.929 115.700 0.055 0.000 2.587 214 S HA 0.150 4.622 4.470 0.003 0.000 0.260 214 S C 1.169 175.811 174.600 0.070 0.000 1.353 214 S CA -0.493 57.747 58.200 0.066 0.000 0.995 214 S CB 0.647 63.901 63.200 0.090 0.000 0.912 214 S HN 0.582 nan 8.310 nan 0.000 0.568 215 L N 1.417 122.677 121.223 0.063 0.000 2.083 215 L HA 0.019 4.361 4.340 0.003 0.000 0.209 215 L C 2.890 179.804 176.870 0.072 0.000 1.083 215 L CA 1.430 56.305 54.840 0.058 0.000 0.752 215 L CB -1.426 40.661 42.059 0.046 0.000 0.899 215 L HN 0.992 nan 8.230 nan 0.000 0.433 216 G N -0.105 108.747 108.800 0.086 0.000 2.480 216 G HA2 -0.216 3.746 3.960 0.003 0.000 0.216 216 G HA3 -0.216 3.746 3.960 0.003 0.000 0.216 216 G C 1.557 176.540 174.900 0.138 0.000 1.200 216 G CA 1.034 46.196 45.100 0.103 0.000 0.782 216 G HN 0.191 nan 8.290 nan 0.000 0.554 217 V N 0.935 120.949 119.914 0.168 0.000 2.490 217 V HA -0.174 3.948 4.120 0.003 0.000 0.250 217 V C 3.110 179.284 176.094 0.133 0.000 1.061 217 V CA 2.236 64.644 62.300 0.179 0.000 1.064 217 V CB -0.971 30.936 31.823 0.140 0.000 0.670 217 V HN 0.379 nan 8.190 nan 0.000 0.461 218 T N -0.230 114.386 114.554 0.103 0.000 2.684 218 T HA -0.225 4.126 4.350 0.003 0.000 0.267 218 T C 1.960 176.714 174.700 0.090 0.000 1.036 218 T CA 1.657 63.808 62.100 0.085 0.000 1.148 218 T CB -0.221 68.686 68.868 0.065 0.000 0.863 218 T HN 0.495 nan 8.240 nan 0.000 0.436 219 K N 0.674 121.126 120.400 0.087 0.000 2.063 219 K HA -0.010 4.312 4.320 0.003 0.000 0.208 219 K C 2.269 178.933 176.600 0.106 0.000 1.048 219 K CA 1.097 57.433 56.287 0.082 0.000 0.928 219 K CB -0.425 32.117 32.500 0.069 0.000 0.713 219 K HN 0.297 nan 8.250 nan 0.000 0.442 220 L N 0.648 121.949 121.223 0.130 0.000 2.042 220 L HA -0.215 4.127 4.340 0.003 0.000 0.210 220 L C 2.366 179.355 176.870 0.199 0.000 1.076 220 L CA 0.986 55.922 54.840 0.160 0.000 0.749 220 L CB -0.575 41.596 42.059 0.187 0.000 0.893 220 L HN 0.009 nan 8.230 nan 0.000 0.432 221 V N -0.390 119.634 119.914 0.184 0.000 2.307 221 V HA -0.243 3.879 4.120 0.003 0.000 0.245 221 V C 2.349 178.553 176.094 0.184 0.000 1.045 221 V CA 1.676 64.102 62.300 0.210 0.000 1.024 221 V CB -0.467 31.446 31.823 0.150 0.000 0.651 221 V HN 0.405 nan 8.190 nan 0.000 0.449 222 E N 0.021 120.288 120.200 0.113 0.000 2.049 222 E HA -0.305 4.047 4.350 0.003 0.000 0.198 222 E C 2.439 179.078 176.600 0.065 0.000 1.007 222 E CA 1.853 58.291 56.400 0.064 0.000 0.809 222 E CB -0.268 29.460 29.700 0.048 0.000 0.749 222 E HN 0.402 nan 8.360 nan 0.000 0.450 223 R N 0.394 120.955 120.500 0.102 0.000 2.103 223 R HA -0.196 4.145 4.340 0.003 0.000 0.242 223 R C 2.279 178.666 176.300 0.144 0.000 1.142 223 R CA 1.835 57.999 56.100 0.106 0.000 0.960 223 R CB -0.420 29.955 30.300 0.124 0.000 0.858 223 R HN 0.489 nan 8.270 nan 0.000 0.439 224 W N 1.058 122.377 121.300 0.033 0.000 2.355 224 W HA -0.210 4.451 4.660 0.003 0.000 0.309 224 W C 1.487 178.005 176.519 -0.002 0.000 1.206 224 W CA 1.156 58.520 57.345 0.031 0.000 1.284 224 W CB -0.299 29.191 29.460 0.050 0.000 1.145 224 W HN 0.106 nan 8.180 nan 0.000 0.502 225 I N 1.198 121.565 120.570 -0.337 0.000 2.163 225 I HA -0.361 3.810 4.170 0.003 0.000 0.243 225 I C 2.925 178.832 176.117 -0.351 0.000 1.085 225 I CA 1.926 62.952 61.300 -0.456 0.000 1.347 225 I CB -0.912 36.970 38.000 -0.196 0.000 1.044 225 I HN -0.023 nan 8.210 nan 0.000 0.408 226 S N 0.436 116.023 115.700 -0.188 0.000 2.370 226 S HA -0.132 4.340 4.470 0.003 0.000 0.226 226 S C 1.946 176.458 174.600 -0.146 0.000 1.033 226 S CA 1.670 59.793 58.200 -0.128 0.000 1.011 226 S CB -0.211 62.956 63.200 -0.055 0.000 0.852 226 S HN 0.259 nan 8.310 nan 0.000 0.457 227 V N 1.917 121.739 119.914 -0.152 0.000 2.951 227 V HA 0.028 4.150 4.120 0.003 0.000 0.255 227 V C 2.556 178.527 176.094 -0.204 0.000 1.088 227 V CA 1.369 63.603 62.300 -0.109 0.000 1.109 227 V CB -0.357 31.471 31.823 0.008 0.000 0.724 227 V HN 0.727 nan 8.190 nan 0.000 0.471 228 S N 0.061 115.485 115.700 -0.460 0.000 2.427 228 S HA 0.303 4.775 4.470 0.003 0.000 0.224 228 S C 1.752 176.144 174.600 -0.346 0.000 1.047 228 S CA 0.804 58.668 58.200 -0.560 0.000 0.953 228 S CB 0.317 62.686 63.200 -1.384 0.000 0.824 228 S HN 1.215 nan 8.310 nan 0.000 0.502 229 G N 1.056 109.651 108.800 -0.343 0.000 2.142 229 G HA2 -0.256 3.705 3.960 0.003 0.000 0.225 229 G HA3 -0.256 3.705 3.960 0.003 0.000 0.225 229 G C 0.682 175.461 174.900 -0.202 0.000 1.015 229 G CA 0.438 45.408 45.100 -0.216 0.000 0.716 229 G HN 1.387 nan 8.290 nan 0.000 0.508 230 V N -2.976 116.769 119.914 -0.282 0.000 2.759 230 V HA 0.364 4.486 4.120 0.003 0.000 0.256 230 V C 2.499 178.518 176.094 -0.126 0.000 1.080 230 V CA 2.174 64.365 62.300 -0.183 0.000 1.101 230 V CB -0.403 31.307 31.823 -0.189 0.000 0.698 230 V HN 1.481 nan 8.190 nan 0.000 0.477 231 A N 0.012 122.749 122.820 -0.138 0.000 2.259 231 A HA 0.050 4.372 4.320 0.003 0.000 0.208 231 A C 1.588 179.127 177.584 -0.074 0.000 1.201 231 A CA 0.771 52.752 52.037 -0.095 0.000 0.824 231 A CB -0.643 18.301 19.000 -0.093 0.000 0.838 231 A HN 0.504 nan 8.150 nan 0.000 0.485 232 D N 0.874 121.229 120.400 -0.075 0.000 2.104 232 D HA -0.065 4.576 4.640 0.003 0.000 0.194 232 D C -0.305 175.966 176.300 -0.049 0.000 0.994 232 D CA 1.257 55.223 54.000 -0.057 0.000 0.830 232 D CB -0.011 40.757 40.800 -0.053 0.000 0.959 232 D HN 0.351 nan 8.370 nan 0.000 0.452 233 D N -1.260 119.109 120.400 -0.052 0.000 2.408 233 D HA 0.194 4.836 4.640 0.003 0.000 0.243 233 D C -1.793 174.474 176.300 -0.056 0.000 1.075 233 D CA -1.841 52.128 54.000 -0.051 0.000 0.832 233 D CB 1.921 42.689 40.800 -0.053 0.000 1.162 233 D HN -0.143 nan 8.370 nan 0.000 0.515 234 P HA -0.090 nan 4.420 nan 0.000 0.223 234 P C 0.706 177.970 177.300 -0.062 0.000 1.144 234 P CA 0.881 63.953 63.100 -0.047 0.000 0.783 234 P CB 0.410 32.088 31.700 -0.037 0.000 0.771 235 N N -1.573 117.078 118.700 -0.082 0.000 2.353 235 N HA 0.023 4.765 4.740 0.003 0.000 0.185 235 N C 0.256 175.645 175.510 -0.203 0.000 1.098 235 N CA 0.149 53.120 53.050 -0.131 0.000 0.872 235 N CB -0.263 38.153 38.487 -0.118 0.000 0.970 235 N HN 0.151 nan 8.380 nan 0.000 0.467 236 N N 1.340 119.959 118.700 -0.135 0.000 2.412 236 N HA -0.068 4.674 4.740 0.003 0.000 0.254 236 N C -0.353 175.099 175.510 -0.097 0.000 1.232 236 N CA 0.433 53.416 53.050 -0.112 0.000 0.880 236 N CB 0.183 38.645 38.487 -0.041 0.000 1.076 236 N HN 0.062 nan 8.380 nan 0.000 0.458 237 Y N 1.684 122.015 120.300 0.052 0.000 2.511 237 Y HA -0.051 4.500 4.550 0.003 0.000 0.332 237 Y C 1.515 177.466 175.900 0.084 0.000 1.177 237 Y CA -0.283 57.864 58.100 0.078 0.000 1.422 237 Y CB 0.409 38.933 38.460 0.108 0.000 1.271 237 Y HN 0.423 nan 8.280 nan 0.000 0.550 238 L N 3.027 124.381 121.223 0.218 0.000 2.051 238 L HA -0.160 4.182 4.340 0.003 0.000 0.214 238 L C -0.035 176.892 176.870 0.095 0.000 1.076 238 L CA 1.739 56.607 54.840 0.047 0.000 0.758 238 L CB -0.597 41.389 42.059 -0.121 0.000 0.890 238 L HN 0.404 nan 8.230 nan 0.000 0.433 239 F N -0.481 119.673 119.950 0.340 0.000 2.443 239 F HA 0.486 5.015 4.527 0.002 0.000 0.335 239 F C 0.617 176.552 175.800 0.225 0.000 1.104 239 F CA -0.669 57.480 58.000 0.249 0.000 1.013 239 F CB 0.902 39.901 39.000 -0.001 0.000 1.136 239 F HN 0.176 nan 8.300 nan 0.000 0.470 240 C N 1.577 121.161 119.300 0.473 0.000 3.285 240 C HA 0.824 5.286 4.460 0.003 0.000 0.320 240 C C -0.340 174.793 174.990 0.237 0.000 1.411 240 C CA -1.551 57.652 59.018 0.309 0.000 1.429 240 C CB 1.831 29.755 27.740 0.306 0.000 1.812 240 C HN 0.999 nan 8.230 nan 0.000 0.454 241 R N 0.908 121.500 120.500 0.154 0.000 2.679 241 R HA 0.721 5.063 4.340 0.003 0.000 0.269 241 R C -1.250 175.139 176.300 0.147 0.000 1.076 241 R CA -0.274 55.888 56.100 0.103 0.000 1.160 241 R CB 0.288 30.626 30.300 0.063 0.000 1.054 241 R HN 0.619 nan 8.270 nan 0.000 0.507 242 V N 2.124 122.104 119.914 0.110 0.000 2.569 242 V HA 0.363 4.485 4.120 0.003 0.000 0.301 242 V C 0.028 176.167 176.094 0.075 0.000 1.044 242 V CA -0.880 61.494 62.300 0.123 0.000 0.874 242 V CB 1.717 33.637 31.823 0.161 0.000 1.002 242 V HN 0.747 nan 8.190 nan 0.000 0.424 243 R N 2.372 122.912 120.500 0.067 0.000 2.541 243 R HA 0.306 4.648 4.340 0.003 0.000 0.263 243 R C 1.437 177.763 176.300 0.043 0.000 1.112 243 R CA -0.618 55.510 56.100 0.047 0.000 1.170 243 R CB 0.791 31.116 30.300 0.041 0.000 1.167 243 R HN 0.802 nan 8.270 nan 0.000 0.582 244 K N 0.511 120.931 120.400 0.033 0.000 2.360 244 K HA -0.162 4.160 4.320 0.003 0.000 0.201 244 K C 0.697 177.316 176.600 0.032 0.000 1.046 244 K CA 1.848 58.153 56.287 0.030 0.000 0.940 244 K CB -0.176 32.339 32.500 0.024 0.000 0.748 244 K HN 0.483 nan 8.250 nan 0.000 0.465 245 N N 0.322 119.043 118.700 0.034 0.000 2.268 245 N HA 0.067 4.809 4.740 0.003 0.000 0.204 245 N C 0.767 176.301 175.510 0.040 0.000 1.124 245 N CA 0.416 53.485 53.050 0.032 0.000 0.838 245 N CB 0.490 38.993 38.487 0.027 0.000 0.994 245 N HN 0.396 nan 8.380 nan 0.000 0.489 246 G N -0.553 108.278 108.800 0.052 0.000 2.160 246 G HA2 -0.240 3.722 3.960 0.003 0.000 0.251 246 G HA3 -0.240 3.722 3.960 0.003 0.000 0.251 246 G C -0.533 174.410 174.900 0.071 0.000 1.008 246 G CA 0.386 45.526 45.100 0.067 0.000 0.724 246 G HN 0.310 nan 8.290 nan 0.000 0.514 247 V N 0.952 120.904 119.914 0.062 0.000 2.350 247 V HA 0.730 4.851 4.120 0.003 0.000 0.276 247 V C 0.966 177.105 176.094 0.074 0.000 1.028 247 V CA -0.416 61.916 62.300 0.053 0.000 0.860 247 V CB 1.087 32.931 31.823 0.035 0.000 0.990 247 V HN 1.002 nan 8.190 nan 0.000 0.453 248 A N 4.137 127.004 122.820 0.077 0.000 2.406 248 A HA 0.699 5.021 4.320 0.003 0.000 0.243 248 A C 0.617 178.247 177.584 0.077 0.000 1.082 248 A CA 0.262 52.368 52.037 0.114 0.000 0.786 248 A CB 0.495 19.536 19.000 0.068 0.000 1.029 248 A HN 1.472 nan 8.150 nan 0.000 0.495 249 A N 2.744 125.627 122.820 0.106 0.000 3.105 249 A HA 0.620 4.942 4.320 0.003 0.000 0.336 249 A C -2.644 174.996 177.584 0.093 0.000 1.042 249 A CA -1.385 50.700 52.037 0.079 0.000 0.851 249 A CB -0.258 18.788 19.000 0.076 0.000 1.068 249 A HN 0.578 nan 8.150 nan 0.000 0.477 250 P HA 0.238 nan 4.420 nan 0.000 0.267 250 P C 0.045 177.391 177.300 0.076 0.000 1.200 250 P CA 0.484 63.628 63.100 0.074 0.000 0.772 250 P CB 0.973 32.679 31.700 0.010 0.000 0.855 251 S N 0.893 116.659 115.700 0.110 0.000 2.541 251 S HA 0.638 5.110 4.470 0.003 0.000 0.271 251 S C -0.037 174.605 174.600 0.071 0.000 1.133 251 S CA -0.202 58.057 58.200 0.099 0.000 0.876 251 S CB 1.168 64.452 63.200 0.141 0.000 1.105 251 S HN 0.323 nan 8.310 nan 0.000 0.470 252 A N 2.037 124.846 122.820 -0.017 0.000 2.390 252 A HA 0.323 4.645 4.320 0.003 0.000 0.232 252 A C 1.327 178.820 177.584 -0.152 0.000 1.233 252 A CA 0.863 52.793 52.037 -0.178 0.000 0.907 252 A CB -0.338 18.574 19.000 -0.145 0.000 0.967 252 A HN 1.079 nan 8.150 nan 0.000 0.512 253 T N -4.886 109.697 114.554 0.048 0.000 2.966 253 T HA 0.303 4.655 4.350 0.003 0.000 0.254 253 T C 0.550 175.393 174.700 0.237 0.000 0.961 253 T CA 0.560 62.733 62.100 0.121 0.000 0.915 253 T CB 0.077 68.982 68.868 0.062 0.000 1.186 253 T HN 0.134 nan 8.240 nan 0.000 0.505 254 S N 2.177 118.030 115.700 0.255 0.000 2.473 254 S HA 0.525 4.996 4.470 0.003 0.000 0.307 254 S C -0.688 174.038 174.600 0.209 0.000 1.094 254 S CA -0.823 57.493 58.200 0.194 0.000 1.070 254 S CB 1.149 64.415 63.200 0.108 0.000 1.019 254 S HN 0.593 nan 8.310 nan 0.000 0.480 255 Q N 3.155 122.928 119.800 -0.047 0.000 2.215 255 Q HA 0.576 4.918 4.340 0.003 0.000 0.256 255 Q C -0.689 175.235 176.000 -0.125 0.000 0.972 255 Q CA -1.066 54.551 55.803 -0.310 0.000 0.889 255 Q CB 0.929 29.123 28.738 -0.906 0.000 1.281 255 Q HN 0.493 nan 8.270 nan 0.000 0.456 256 L N 2.610 123.781 121.223 -0.087 0.000 2.534 256 L HA 0.075 4.417 4.340 0.003 0.000 0.271 256 L C -0.132 176.669 176.870 -0.115 0.000 1.178 256 L CA 0.757 55.557 54.840 -0.067 0.000 0.907 256 L CB 0.709 42.735 42.059 -0.055 0.000 1.164 256 L HN 0.849 nan 8.230 nan 0.000 0.482 257 S N 1.982 117.628 115.700 -0.091 0.000 2.579 257 S HA 0.080 4.552 4.470 0.003 0.000 0.275 257 S C 1.411 175.953 174.600 -0.096 0.000 1.345 257 S CA 0.052 58.206 58.200 -0.077 0.000 1.031 257 S CB 0.659 63.831 63.200 -0.046 0.000 0.892 257 S HN 0.837 nan 8.310 nan 0.000 0.529 258 T N 0.249 114.767 114.554 -0.059 0.000 2.929 258 T HA -0.123 4.229 4.350 0.003 0.000 0.271 258 T C 1.695 176.371 174.700 -0.041 0.000 1.085 258 T CA 1.040 63.113 62.100 -0.046 0.000 1.125 258 T CB -0.363 68.508 68.868 0.005 0.000 0.874 258 T HN 0.657 nan 8.240 nan 0.000 0.494 259 R N 1.885 122.365 120.500 -0.034 0.000 2.092 259 R HA 0.256 4.598 4.340 0.003 0.000 0.231 259 R C 2.548 178.818 176.300 -0.051 0.000 1.119 259 R CA 1.444 57.528 56.100 -0.027 0.000 0.970 259 R CB -1.081 29.209 30.300 -0.016 0.000 0.864 259 R HN 0.477 nan 8.270 nan 0.000 0.440 260 A N 0.338 123.105 122.820 -0.088 0.000 1.930 260 A HA -0.035 4.286 4.320 0.003 0.000 0.217 260 A C 2.158 179.608 177.584 -0.224 0.000 1.175 260 A CA 1.174 53.133 52.037 -0.130 0.000 0.627 260 A CB -0.525 18.392 19.000 -0.138 0.000 0.815 260 A HN 0.335 nan 8.150 nan 0.000 0.443 261 L N -0.654 120.390 121.223 -0.298 0.000 2.083 261 L HA -0.224 4.117 4.340 0.003 0.000 0.209 261 L C 2.555 179.338 176.870 -0.145 0.000 1.083 261 L CA 1.665 56.201 54.840 -0.506 0.000 0.752 261 L CB -0.674 41.088 42.059 -0.494 0.000 0.899 261 L HN 0.498 nan 8.230 nan 0.000 0.433 262 E N 0.132 120.338 120.200 0.011 0.000 2.051 262 E HA -0.171 4.181 4.350 0.003 0.000 0.192 262 E C 2.240 178.920 176.600 0.133 0.000 0.991 262 E CA 1.059 57.545 56.400 0.143 0.000 0.799 262 E CB -0.341 29.403 29.700 0.074 0.000 0.748 262 E HN 0.543 nan 8.360 nan 0.000 0.449 263 G N 1.460 110.278 108.800 0.031 0.000 2.469 263 G HA2 -0.283 3.679 3.960 0.003 0.000 0.219 263 G HA3 -0.283 3.679 3.960 0.003 0.000 0.219 263 G C 1.595 176.514 174.900 0.032 0.000 1.150 263 G CA 0.929 46.045 45.100 0.026 0.000 0.763 263 G HN 0.130 nan 8.290 nan 0.000 0.561 264 I N -0.401 120.131 120.570 -0.063 0.000 2.127 264 I HA -0.172 4.000 4.170 0.003 0.000 0.241 264 I C 2.489 178.636 176.117 0.050 0.000 1.075 264 I CA 1.039 62.283 61.300 -0.094 0.000 1.334 264 I CB -0.320 37.487 38.000 -0.322 0.000 1.040 264 I HN 0.060 nan 8.210 nan 0.000 0.405 265 F N 0.990 121.001 119.950 0.102 0.000 2.120 265 F HA -0.273 4.255 4.527 0.002 0.000 0.300 265 F C 2.640 178.621 175.800 0.301 0.000 1.095 265 F CA 2.072 60.182 58.000 0.184 0.000 1.249 265 F CB -0.483 38.609 39.000 0.152 0.000 0.995 265 F HN 0.150 nan 8.300 nan 0.000 0.480 266 E N -0.256 120.174 120.200 0.384 0.000 2.107 266 E HA -0.130 4.222 4.350 0.003 0.000 0.191 266 E C 2.259 179.011 176.600 0.255 0.000 0.982 266 E CA 0.854 57.419 56.400 0.275 0.000 0.809 266 E CB -0.127 29.665 29.700 0.154 0.000 0.756 266 E HN 0.312 nan 8.360 nan 0.000 0.459 267 A N 0.227 123.168 122.820 0.202 0.000 1.897 267 A HA -0.106 4.216 4.320 0.003 0.000 0.215 267 A C 2.341 180.053 177.584 0.213 0.000 1.181 267 A CA 1.719 53.849 52.037 0.156 0.000 0.620 267 A CB -0.773 18.281 19.000 0.089 0.000 0.821 267 A HN 0.304 nan 8.150 nan 0.000 0.443 268 T N -1.127 113.603 114.554 0.294 0.000 2.746 268 T HA -0.168 4.184 4.350 0.003 0.000 0.267 268 T C 1.884 176.911 174.700 0.545 0.000 1.039 268 T CA 1.407 63.744 62.100 0.395 0.000 1.142 268 T CB -0.496 68.627 68.868 0.425 0.000 0.866 268 T HN 0.642 nan 8.240 nan 0.000 0.444 269 H N 1.213 120.572 119.070 0.481 0.000 2.353 269 H HA 0.011 4.569 4.556 0.003 0.000 0.300 269 H C 2.666 178.071 175.328 0.127 0.000 1.090 269 H CA 1.623 57.724 56.048 0.088 0.000 1.327 269 H CB -0.008 29.638 29.762 -0.194 0.000 1.383 269 H HN 0.220 nan 8.280 nan 0.000 0.508 270 R N 0.146 120.765 120.500 0.199 0.000 2.081 270 R HA -0.131 4.211 4.340 0.003 0.000 0.235 270 R C 2.622 178.950 176.300 0.047 0.000 1.131 270 R CA 1.244 57.411 56.100 0.112 0.000 0.960 270 R CB -0.280 30.091 30.300 0.117 0.000 0.856 270 R HN 0.255 nan 8.270 nan 0.000 0.436 271 L N 0.842 122.108 121.223 0.072 0.000 2.021 271 L HA -0.206 4.136 4.340 0.003 0.000 0.215 271 L C 1.904 178.747 176.870 -0.045 0.000 1.074 271 L CA 1.902 56.763 54.840 0.034 0.000 0.760 271 L CB -0.190 41.915 42.059 0.077 0.000 0.889 271 L HN 0.269 nan 8.230 nan 0.000 0.433 272 I N -2.756 117.749 120.570 -0.109 0.000 2.703 272 I HA -0.164 4.008 4.170 0.003 0.000 0.259 272 I C 1.095 176.848 176.117 -0.607 0.000 1.151 272 I CA 0.712 61.788 61.300 -0.373 0.000 1.470 272 I CB 0.101 37.815 38.000 -0.476 0.000 1.112 272 I HN 0.210 nan 8.210 nan 0.000 0.437 273 Y N 0.312 120.454 120.300 -0.264 0.000 2.453 273 Y HA 0.439 4.991 4.550 0.002 0.000 0.247 273 Y C 1.240 177.047 175.900 -0.155 0.000 1.124 273 Y CA 0.235 58.169 58.100 -0.278 0.000 1.243 273 Y CB 0.603 38.726 38.460 -0.561 0.000 1.213 273 Y HN 0.137 nan 8.280 nan 0.000 0.523 274 G N 1.170 109.976 108.800 0.011 0.000 2.660 274 G HA2 0.007 3.969 3.960 0.003 0.000 0.215 274 G HA3 0.007 3.969 3.960 0.003 0.000 0.215 274 G C -0.268 174.666 174.900 0.058 0.000 1.345 274 G CA -0.754 44.363 45.100 0.028 0.000 0.877 274 G HN 0.556 nan 8.290 nan 0.000 0.549 275 A N -0.158 122.689 122.820 0.046 0.000 2.351 275 A HA 0.638 4.959 4.320 0.003 0.000 0.257 275 A C 0.842 178.455 177.584 0.050 0.000 1.087 275 A CA 0.697 52.763 52.037 0.048 0.000 0.798 275 A CB 0.292 19.310 19.000 0.031 0.000 1.033 275 A HN 0.812 nan 8.150 nan 0.000 0.488 276 K N 0.948 121.374 120.400 0.044 0.000 2.138 276 K HA 0.164 4.485 4.320 0.003 0.000 0.251 276 K C -0.468 176.140 176.600 0.013 0.000 1.015 276 K CA -0.677 55.626 56.287 0.027 0.000 0.917 276 K CB 0.290 32.794 32.500 0.006 0.000 1.021 276 K HN 0.686 nan 8.250 nan 0.000 0.485 277 D N 1.351 121.753 120.400 0.003 0.000 2.341 277 D HA -0.090 4.552 4.640 0.003 0.000 0.233 277 D C 0.187 176.484 176.300 -0.004 0.000 1.270 277 D CA 0.690 54.689 54.000 -0.002 0.000 0.883 277 D CB 0.331 41.126 40.800 -0.008 0.000 1.207 277 D HN 0.385 nan 8.370 nan 0.000 0.471 278 D N -0.905 119.492 120.400 -0.005 0.000 2.463 278 D HA -0.014 4.628 4.640 0.003 0.000 0.224 278 D C 1.470 177.764 176.300 -0.010 0.000 1.174 278 D CA 0.084 54.080 54.000 -0.007 0.000 0.829 278 D CB 0.010 40.807 40.800 -0.004 0.000 0.993 278 D HN 0.241 nan 8.370 nan 0.000 0.497 279 S N -0.313 115.380 115.700 -0.013 0.000 2.402 279 S HA -0.025 4.446 4.470 0.003 0.000 0.229 279 S C 1.902 176.490 174.600 -0.020 0.000 1.021 279 S CA 1.387 59.578 58.200 -0.015 0.000 0.974 279 S CB -0.056 63.135 63.200 -0.014 0.000 0.800 279 S HN 0.312 nan 8.310 nan 0.000 0.484 280 G N 0.176 108.960 108.800 -0.025 0.000 2.194 280 G HA2 -0.219 3.742 3.960 0.003 0.000 0.236 280 G HA3 -0.219 3.742 3.960 0.003 0.000 0.236 280 G C -0.078 174.794 174.900 -0.047 0.000 0.987 280 G CA 0.118 45.198 45.100 -0.033 0.000 0.635 280 G HN 0.629 nan 8.290 nan 0.000 0.520 281 Q N 0.641 120.415 119.800 -0.044 0.000 2.394 281 Q HA 0.451 4.793 4.340 0.003 0.000 0.248 281 Q C 0.795 176.740 176.000 -0.091 0.000 0.992 281 Q CA -0.181 55.590 55.803 -0.053 0.000 0.888 281 Q CB 0.768 29.490 28.738 -0.026 0.000 1.257 281 Q HN 0.443 nan 8.270 nan 0.000 0.462 282 R N 0.786 121.197 120.500 -0.149 0.000 2.637 282 R HA 0.071 4.412 4.340 0.003 0.000 0.269 282 R C -0.507 175.673 176.300 -0.199 0.000 1.089 282 R CA -0.301 55.606 56.100 -0.320 0.000 1.177 282 R CB 0.311 30.235 30.300 -0.626 0.000 1.091 282 R HN 0.670 nan 8.270 nan 0.000 0.540 283 Y N -1.376 118.885 120.300 -0.065 0.000 4.490 283 Y HA -0.217 4.335 4.550 0.004 0.000 0.233 283 Y C 0.980 176.804 175.900 -0.126 0.000 1.101 283 Y CA -0.007 58.044 58.100 -0.083 0.000 2.010 283 Y CB -2.294 36.134 38.460 -0.052 0.000 1.622 283 Y HN 0.575 nan 8.280 nan 0.000 0.675 284 L N -1.345 119.853 121.223 -0.043 0.000 2.478 284 L HA 0.284 4.626 4.340 0.003 0.000 0.223 284 L C 1.421 178.108 176.870 -0.305 0.000 1.140 284 L CA 0.911 55.683 54.840 -0.114 0.000 0.842 284 L CB -0.065 41.948 42.059 -0.078 0.000 0.953 284 L HN 0.391 nan 8.230 nan 0.000 0.452 285 A N -2.087 120.504 122.820 -0.382 0.000 2.532 285 A HA 0.502 4.824 4.320 0.003 0.000 0.290 285 A C -1.383 175.933 177.584 -0.447 0.000 1.143 285 A CA -0.643 50.877 52.037 -0.862 0.000 0.728 285 A CB 0.617 19.356 19.000 -0.436 0.000 1.317 285 A HN -0.001 nan 8.150 nan 0.000 0.414 286 W N 1.292 122.390 121.300 -0.337 0.000 2.187 286 W HA 0.403 5.065 4.660 0.003 0.000 0.348 286 W C 0.896 177.352 176.519 -0.104 0.000 1.282 286 W CA 0.716 58.012 57.345 -0.081 0.000 1.271 286 W CB 0.387 29.969 29.460 0.204 0.000 1.170 286 W HN 0.971 nan 8.180 nan 0.000 0.583 287 S N -0.305 115.349 115.700 -0.076 0.000 2.840 287 S HA 0.638 5.109 4.470 0.003 0.000 0.307 287 S C 0.820 175.079 174.600 -0.567 0.000 1.180 287 S CA -0.246 57.871 58.200 -0.139 0.000 0.846 287 S CB 1.233 64.465 63.200 0.054 0.000 1.233 287 S HN 0.508 nan 8.310 nan 0.000 0.548 288 G N -0.261 108.437 108.800 -0.170 0.000 2.448 288 G HA2 -0.132 3.830 3.960 0.003 0.000 0.219 288 G HA3 -0.132 3.830 3.960 0.003 0.000 0.219 288 G C 0.905 175.754 174.900 -0.085 0.000 1.127 288 G CA 0.928 46.001 45.100 -0.044 0.000 0.766 288 G HN 0.795 nan 8.290 nan 0.000 0.552 289 H N -0.392 118.528 119.070 -0.249 0.000 2.551 289 H HA 0.342 4.900 4.556 0.004 0.000 0.271 289 H C 2.457 177.613 175.328 -0.286 0.000 0.984 289 H CA 0.167 56.099 56.048 -0.194 0.000 1.164 289 H CB 0.496 30.208 29.762 -0.084 0.000 1.437 289 H HN 0.227 nan 8.280 nan 0.000 0.550 290 S N -0.222 115.246 115.700 -0.387 0.000 2.399 290 S HA -0.139 4.333 4.470 0.003 0.000 0.231 290 S C 2.366 176.870 174.600 -0.161 0.000 1.022 290 S CA 0.871 58.896 58.200 -0.292 0.000 0.983 290 S CB -0.077 62.933 63.200 -0.317 0.000 0.803 290 S HN 0.594 nan 8.310 nan 0.000 0.480 291 A N 1.837 124.549 122.820 -0.180 0.000 1.930 291 A HA -0.065 4.257 4.320 0.003 0.000 0.217 291 A C 2.142 179.714 177.584 -0.020 0.000 1.175 291 A CA 1.084 53.176 52.037 0.091 0.000 0.627 291 A CB -0.361 18.708 19.000 0.113 0.000 0.815 291 A HN 0.396 nan 8.150 nan 0.000 0.443 292 R N -0.682 119.723 120.500 -0.158 0.000 2.070 292 R HA -0.083 4.258 4.340 0.003 0.000 0.232 292 R C 2.042 178.256 176.300 -0.143 0.000 1.138 292 R CA 1.537 57.557 56.100 -0.133 0.000 0.936 292 R CB -0.769 29.391 30.300 -0.234 0.000 0.839 292 R HN 0.326 nan 8.270 nan 0.000 0.429 293 V N 0.444 120.115 119.914 -0.404 0.000 2.324 293 V HA -0.247 3.875 4.120 0.003 0.000 0.250 293 V C 2.286 178.251 176.094 -0.215 0.000 1.060 293 V CA 2.220 64.133 62.300 -0.645 0.000 1.042 293 V CB -0.919 30.488 31.823 -0.693 0.000 0.650 293 V HN 0.646 nan 8.190 nan 0.000 0.450 294 G N -1.134 107.625 108.800 -0.069 0.000 2.408 294 G HA2 -0.032 3.930 3.960 0.003 0.000 0.215 294 G HA3 -0.032 3.930 3.960 0.003 0.000 0.215 294 G C 1.719 176.693 174.900 0.124 0.000 1.156 294 G CA 0.796 45.931 45.100 0.060 0.000 0.793 294 G HN 0.603 nan 8.290 nan 0.000 0.535 295 A N 1.190 124.049 122.820 0.066 0.000 1.930 295 A HA 0.362 4.684 4.320 0.003 0.000 0.217 295 A C 2.758 180.331 177.584 -0.019 0.000 1.175 295 A CA 1.952 53.932 52.037 -0.096 0.000 0.627 295 A CB -0.694 18.072 19.000 -0.389 0.000 0.815 295 A HN 0.647 nan 8.150 nan 0.000 0.443 296 A N 0.267 123.107 122.820 0.034 0.000 1.834 296 A HA -0.226 4.095 4.320 0.003 0.000 0.216 296 A C 2.198 179.799 177.584 0.028 0.000 1.203 296 A CA 1.754 53.820 52.037 0.050 0.000 0.621 296 A CB -0.685 18.369 19.000 0.090 0.000 0.841 296 A HN 0.522 nan 8.150 nan 0.000 0.446 297 R N -0.561 119.958 120.500 0.033 0.000 2.133 297 R HA -0.195 4.147 4.340 0.003 0.000 0.247 297 R C 1.722 178.045 176.300 0.038 0.000 1.151 297 R CA 1.736 57.855 56.100 0.032 0.000 0.971 297 R CB -0.531 29.788 30.300 0.032 0.000 0.866 297 R HN 0.557 nan 8.270 nan 0.000 0.447 298 D N 0.031 120.466 120.400 0.059 0.000 2.117 298 D HA -0.110 4.532 4.640 0.003 0.000 0.198 298 D C 1.933 178.263 176.300 0.049 0.000 0.982 298 D CA 1.204 55.249 54.000 0.074 0.000 0.828 298 D CB -0.095 40.797 40.800 0.153 0.000 0.967 298 D HN 0.205 nan 8.370 nan 0.000 0.464 299 M N 0.646 120.264 119.600 0.031 0.000 2.067 299 M HA -0.149 4.332 4.480 0.003 0.000 0.260 299 M C 2.355 178.663 176.300 0.013 0.000 1.069 299 M CA 1.529 56.840 55.300 0.018 0.000 1.117 299 M CB -0.251 32.355 32.600 0.009 0.000 1.334 299 M HN -0.028 nan 8.290 nan 0.000 0.407 300 A N 0.663 123.487 122.820 0.006 0.000 1.869 300 A HA -0.294 4.028 4.320 0.003 0.000 0.218 300 A C 2.034 179.622 177.584 0.006 0.000 1.203 300 A CA 2.571 54.607 52.037 -0.001 0.000 0.638 300 A CB -0.906 18.089 19.000 -0.008 0.000 0.831 300 A HN 0.464 nan 8.150 nan 0.000 0.450 301 R N 0.307 120.815 120.500 0.013 0.000 2.185 301 R HA -0.089 4.253 4.340 0.003 0.000 0.247 301 R C 1.604 177.914 176.300 0.017 0.000 1.159 301 R CA 1.974 58.083 56.100 0.016 0.000 0.988 301 R CB -0.762 29.551 30.300 0.023 0.000 0.871 301 R HN 0.437 nan 8.270 nan 0.000 0.458 302 A N -0.998 121.834 122.820 0.020 0.000 2.307 302 A HA 0.378 4.700 4.320 0.003 0.000 0.218 302 A C 1.395 178.988 177.584 0.014 0.000 1.228 302 A CA 0.386 52.435 52.037 0.020 0.000 0.857 302 A CB -0.494 18.523 19.000 0.027 0.000 0.897 302 A HN 0.574 nan 8.150 nan 0.000 0.495 303 G N -0.740 108.066 108.800 0.009 0.000 2.168 303 G HA2 -0.226 3.736 3.960 0.003 0.000 0.257 303 G HA3 -0.226 3.736 3.960 0.003 0.000 0.257 303 G C 0.320 175.223 174.900 0.005 0.000 0.997 303 G CA 0.297 45.401 45.100 0.005 0.000 0.708 303 G HN 0.744 nan 8.290 nan 0.000 0.520 304 V N 1.360 121.278 119.914 0.007 0.000 2.872 304 V HA 0.386 4.508 4.120 0.003 0.000 0.307 304 V C 1.504 177.600 176.094 0.003 0.000 1.072 304 V CA 0.406 62.711 62.300 0.007 0.000 1.148 304 V CB 1.321 33.149 31.823 0.010 0.000 0.954 304 V HN 1.083 nan 8.190 nan 0.000 0.490 305 S N 5.029 120.731 115.700 0.004 0.000 2.576 305 S HA 0.229 4.700 4.470 0.003 0.000 0.276 305 S C 1.148 175.746 174.600 -0.003 0.000 1.339 305 S CA -0.660 57.541 58.200 0.000 0.000 1.039 305 S CB 0.661 63.862 63.200 0.003 0.000 0.902 305 S HN 0.451 nan 8.310 nan 0.000 0.516 306 I N 2.321 122.883 120.570 -0.012 0.000 2.194 306 I HA -0.071 4.100 4.170 0.003 0.000 0.246 306 I C -0.619 175.492 176.117 -0.010 0.000 1.093 306 I CA 0.973 62.258 61.300 -0.024 0.000 1.355 306 I CB -2.841 35.138 38.000 -0.035 0.000 1.046 306 I HN 0.546 nan 8.210 nan 0.000 0.413 307 P HA -0.145 nan 4.420 nan 0.000 0.216 307 P C 1.589 178.908 177.300 0.032 0.000 1.150 307 P CA 1.360 64.471 63.100 0.017 0.000 0.837 307 P CB -0.005 31.703 31.700 0.013 0.000 0.786 308 E N -0.746 119.469 120.200 0.026 0.000 2.072 308 E HA -0.097 4.254 4.350 0.003 0.000 0.190 308 E C 2.041 178.672 176.600 0.052 0.000 0.982 308 E CA 0.695 57.115 56.400 0.033 0.000 0.803 308 E CB -0.464 29.249 29.700 0.021 0.000 0.755 308 E HN 0.222 nan 8.360 nan 0.000 0.453 309 I N 0.808 121.406 120.570 0.048 0.000 2.118 309 I HA -0.362 3.810 4.170 0.003 0.000 0.241 309 I C 2.604 178.830 176.117 0.182 0.000 1.070 309 I CA 1.294 62.640 61.300 0.077 0.000 1.327 309 I CB -0.260 37.747 38.000 0.012 0.000 1.034 309 I HN 0.191 nan 8.210 nan 0.000 0.405 310 M N -0.025 119.664 119.600 0.149 0.000 2.082 310 M HA -0.309 4.173 4.480 0.003 0.000 0.258 310 M C 2.426 178.869 176.300 0.238 0.000 1.069 310 M CA 2.190 57.646 55.300 0.260 0.000 1.102 310 M CB -0.389 32.297 32.600 0.142 0.000 1.336 310 M HN 0.219 nan 8.290 nan 0.000 0.404 311 Q N 0.531 120.407 119.800 0.127 0.000 2.112 311 Q HA -0.178 4.164 4.340 0.003 0.000 0.206 311 Q C 1.743 177.779 176.000 0.059 0.000 0.987 311 Q CA 2.661 58.510 55.803 0.075 0.000 0.858 311 Q CB -0.500 28.266 28.738 0.047 0.000 0.905 311 Q HN 0.501 nan 8.270 nan 0.000 0.420 312 A N -0.473 122.396 122.820 0.081 0.000 1.929 312 A HA 0.147 4.469 4.320 0.003 0.000 0.216 312 A C 1.932 179.508 177.584 -0.013 0.000 1.176 312 A CA 1.185 53.242 52.037 0.034 0.000 0.628 312 A CB -0.739 18.284 19.000 0.037 0.000 0.816 312 A HN 0.505 nan 8.150 nan 0.000 0.444 313 G N -2.059 106.767 108.800 0.043 0.000 3.959 313 G HA2 0.424 4.386 3.960 0.003 0.000 0.298 313 G HA3 0.424 4.386 3.960 0.003 0.000 0.298 313 G C 1.015 175.475 174.900 -0.733 0.000 1.211 313 G CA 0.372 45.252 45.100 -0.367 0.000 1.001 313 G HN 1.446 nan 8.290 nan 0.000 0.561 314 G N -0.451 108.162 108.800 -0.311 0.000 2.205 314 G HA2 -0.297 3.665 3.960 0.003 0.000 0.269 314 G HA3 -0.297 3.665 3.960 0.003 0.000 0.269 314 G C 0.532 175.312 174.900 -0.200 0.000 0.977 314 G CA 0.187 45.124 45.100 -0.272 0.000 0.652 314 G HN 0.402 nan 8.290 nan 0.000 0.539 315 W N 1.342 122.636 121.300 -0.011 0.000 2.356 315 W HA 0.451 5.112 4.660 0.002 0.000 0.311 315 W C 1.408 177.920 176.519 -0.013 0.000 1.328 315 W CA 0.445 57.783 57.345 -0.012 0.000 1.251 315 W CB 0.434 29.882 29.460 -0.020 0.000 1.280 315 W HN 0.278 nan 8.180 nan 0.000 0.524 316 T N 0.356 115.021 114.554 0.186 0.000 3.278 316 T HA 0.082 4.434 4.350 0.003 0.000 0.251 316 T C -0.076 174.685 174.700 0.102 0.000 1.039 316 T CA -0.130 62.038 62.100 0.113 0.000 0.935 316 T CB -0.403 68.504 68.868 0.065 0.000 1.034 316 T HN 0.342 nan 8.240 nan 0.000 0.575 317 N N -0.855 117.924 118.700 0.132 0.000 2.815 317 N HA 0.231 4.973 4.740 0.003 0.000 0.253 317 N C 0.606 176.108 175.510 -0.013 0.000 1.202 317 N CA -0.096 52.986 53.050 0.054 0.000 0.925 317 N CB 1.337 39.846 38.487 0.037 0.000 1.622 317 N HN -0.102 nan 8.380 nan 0.000 0.497 318 V N 3.098 122.975 119.914 -0.060 0.000 2.220 318 V HA -0.353 3.769 4.120 0.003 0.000 0.250 318 V C 1.577 177.531 176.094 -0.233 0.000 1.053 318 V CA 2.804 65.023 62.300 -0.135 0.000 1.019 318 V CB -0.958 30.807 31.823 -0.096 0.000 0.646 318 V HN 0.840 nan 8.190 nan 0.000 0.455 319 N N 0.229 118.822 118.700 -0.178 0.000 2.184 319 N HA -0.300 4.442 4.740 0.003 0.000 0.188 319 N C 1.690 177.002 175.510 -0.330 0.000 0.923 319 N CA 3.000 55.928 53.050 -0.204 0.000 0.897 319 N CB -0.860 37.546 38.487 -0.135 0.000 1.060 319 N HN 0.673 nan 8.380 nan 0.000 0.763 320 I N 0.870 121.191 120.570 -0.416 0.000 2.194 320 I HA -0.242 3.930 4.170 0.003 0.000 0.246 320 I C 2.255 177.812 176.117 -0.934 0.000 1.093 320 I CA 0.822 61.746 61.300 -0.626 0.000 1.355 320 I CB -0.319 37.409 38.000 -0.454 0.000 1.046 320 I HN -0.035 nan 8.210 nan 0.000 0.413 321 V N 0.518 119.860 119.914 -0.954 0.000 2.324 321 V HA -0.340 3.782 4.120 0.003 0.000 0.250 321 V C 2.552 178.407 176.094 -0.398 0.000 1.060 321 V CA 1.732 63.594 62.300 -0.731 0.000 1.042 321 V CB -0.558 30.896 31.823 -0.616 0.000 0.650 321 V HN 0.394 nan 8.190 nan 0.000 0.450 322 M N -0.028 119.371 119.600 -0.334 0.000 2.086 322 M HA -0.135 4.347 4.480 0.003 0.000 0.261 322 M C 2.096 178.297 176.300 -0.165 0.000 1.067 322 M CA 1.654 56.833 55.300 -0.201 0.000 1.116 322 M CB -1.627 30.874 32.600 -0.165 0.000 1.348 322 M HN 0.399 nan 8.290 nan 0.000 0.407 323 N N 0.088 118.650 118.700 -0.230 0.000 2.166 323 N HA -0.163 4.579 4.740 0.003 0.000 0.186 323 N C 1.566 177.064 175.510 -0.019 0.000 1.019 323 N CA 1.265 54.223 53.050 -0.153 0.000 0.856 323 N CB -0.540 37.819 38.487 -0.214 0.000 0.993 323 N HN 0.342 nan 8.380 nan 0.000 0.426 324 Y N 0.533 120.763 120.300 -0.118 0.000 2.293 324 Y HA 0.065 4.616 4.550 0.002 0.000 0.291 324 Y C 1.938 177.789 175.900 -0.081 0.000 1.137 324 Y CA -0.014 58.027 58.100 -0.097 0.000 1.202 324 Y CB -0.286 38.103 38.460 -0.119 0.000 0.990 324 Y HN 0.043 nan 8.280 nan 0.000 0.537 325 I N -0.373 120.228 120.570 0.051 0.000 3.578 325 I HA -0.024 4.148 4.170 0.003 0.000 0.295 325 I C 1.105 177.223 176.117 0.002 0.000 1.280 325 I CA 0.278 61.585 61.300 0.011 0.000 1.347 325 I CB -0.771 37.211 38.000 -0.030 0.000 1.051 325 I HN 0.052 nan 8.210 nan 0.000 0.460 336 V N -0.623 119.290 119.914 -0.003 0.000 2.427 336 V HA -0.062 4.059 4.120 0.003 0.000 0.248 336 V C 2.052 178.145 176.094 -0.001 0.000 1.051 336 V CA 2.350 64.648 62.300 -0.002 0.000 1.048 336 V CB -1.093 30.729 31.823 -0.002 0.000 0.666 336 V HN 0.558 nan 8.190 nan 0.000 0.456 337 R N -0.427 120.072 120.500 -0.001 0.000 2.091 337 R HA -0.046 4.296 4.340 0.003 0.000 0.238 337 R C 2.384 178.683 176.300 -0.001 0.000 1.136 337 R CA 1.975 58.075 56.100 -0.001 0.000 0.959 337 R CB -0.332 29.968 30.300 -0.001 0.000 0.856 337 R HN 0.565 nan 8.270 nan 0.000 0.437 338 L N 0.481 121.703 121.223 -0.002 0.000 2.095 338 L HA -0.064 4.278 4.340 0.003 0.000 0.204 338 L C 1.821 178.690 176.870 -0.002 0.000 1.080 338 L CA 1.442 56.281 54.840 -0.002 0.000 0.759 338 L CB -0.439 41.618 42.059 -0.003 0.000 0.914 338 L HN 0.340 nan 8.230 nan 0.000 0.439 339 L N 0.085 121.306 121.223 -0.002 0.000 2.450 339 L HA -0.122 4.220 4.340 0.003 0.000 0.224 339 L C 0.468 177.337 176.870 -0.001 0.000 1.149 339 L CA 0.612 55.451 54.840 -0.002 0.000 0.816 339 L CB -0.010 42.048 42.059 -0.002 0.000 0.932 339 L HN 0.287 nan 8.230 nan 0.000 0.449 340 E N 1.049 121.248 120.200 -0.001 0.000 2.035 340 E HA 0.150 4.502 4.350 0.003 0.000 0.271 340 E C -0.701 175.899 176.600 -0.001 0.000 0.953 340 E CA -0.539 55.861 56.400 -0.001 0.000 0.777 340 E CB 0.486 30.186 29.700 -0.001 0.000 1.104 340 E HN 0.117 nan 8.360 nan 0.000 0.408 341 D N 0.000 120.400 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.642 4.640 0.003 0.000 0.175 341 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683