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 3c29_1_A 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 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.618 174.600 0.030 0.000 1.055 20 S CA 0.000 58.213 58.200 0.021 0.000 1.107 20 S CB 0.000 63.209 63.200 0.014 0.000 0.593 21 D N 1.587 122.001 120.400 0.023 0.000 2.144 21 D HA 0.010 4.650 4.640 0.000 0.000 0.200 21 D C 1.518 177.837 176.300 0.031 0.000 0.978 21 D CA 1.509 55.524 54.000 0.025 0.000 0.833 21 D CB -0.079 40.732 40.800 0.020 0.000 0.961 21 D HN 0.623 nan 8.370 nan 0.000 0.470 22 E N 0.043 120.261 120.200 0.030 0.000 2.152 22 E HA -0.057 4.293 4.350 0.000 0.000 0.192 22 E C 2.268 178.897 176.600 0.047 0.000 0.983 22 E CA 0.211 56.631 56.400 0.034 0.000 0.818 22 E CB -0.127 29.588 29.700 0.026 0.000 0.758 22 E HN 0.061 nan 8.360 nan 0.000 0.467 23 V N 0.870 120.816 119.914 0.053 0.000 2.307 23 V HA -0.218 3.902 4.120 0.000 0.000 0.245 23 V C 2.407 178.552 176.094 0.084 0.000 1.045 23 V CA 1.834 64.184 62.300 0.084 0.000 1.024 23 V CB -0.402 31.487 31.823 0.110 0.000 0.651 23 V HN 0.155 nan 8.190 nan 0.000 0.449 24 R N 0.229 120.769 120.500 0.066 0.000 2.094 24 R HA -0.232 4.108 4.340 0.000 0.000 0.239 24 R C 2.527 178.861 176.300 0.056 0.000 1.137 24 R CA 2.138 58.270 56.100 0.052 0.000 0.943 24 R CB -0.340 29.983 30.300 0.038 0.000 0.850 24 R HN 0.378 nan 8.270 nan 0.000 0.433 25 K N 0.198 120.630 120.400 0.054 0.000 2.009 25 K HA -0.186 4.134 4.320 0.000 0.000 0.210 25 K C 1.706 178.351 176.600 0.075 0.000 1.049 25 K CA 1.814 58.136 56.287 0.058 0.000 0.929 25 K CB -0.230 32.299 32.500 0.048 0.000 0.714 25 K HN 0.226 nan 8.250 nan 0.000 0.440 26 N N 1.264 120.010 118.700 0.077 0.000 2.061 26 N HA -0.201 4.539 4.740 0.000 0.000 0.193 26 N C 2.026 177.607 175.510 0.118 0.000 1.030 26 N CA 1.391 54.496 53.050 0.093 0.000 0.856 26 N CB -0.466 38.074 38.487 0.088 0.000 1.023 26 N HN 0.223 nan 8.380 nan 0.000 0.424 27 L N 0.214 121.504 121.223 0.112 0.000 2.083 27 L HA -0.097 4.243 4.340 0.000 0.000 0.209 27 L C 2.190 179.160 176.870 0.167 0.000 1.083 27 L CA 0.742 55.661 54.840 0.131 0.000 0.752 27 L CB -0.293 41.813 42.059 0.078 0.000 0.899 27 L HN 0.113 nan 8.230 nan 0.000 0.433 28 M N -0.804 118.876 119.600 0.133 0.000 2.175 28 M HA -0.151 4.329 4.480 0.000 0.000 0.264 28 M C 1.795 178.214 176.300 0.198 0.000 1.063 28 M CA 1.390 56.786 55.300 0.160 0.000 1.119 28 M CB -1.170 31.491 32.600 0.102 0.000 1.377 28 M HN 0.134 nan 8.290 nan 0.000 0.415 29 D N 0.086 120.578 120.400 0.152 0.000 2.123 29 D HA -0.146 4.494 4.640 0.000 0.000 0.196 29 D C 2.141 178.545 176.300 0.173 0.000 0.992 29 D CA 1.130 55.212 54.000 0.137 0.000 0.833 29 D CB -0.178 40.686 40.800 0.108 0.000 0.954 29 D HN 0.309 nan 8.370 nan 0.000 0.455 30 M N -0.590 119.151 119.600 0.235 0.000 2.086 30 M HA -0.155 4.325 4.480 0.000 0.000 0.261 30 M C 2.142 178.668 176.300 0.377 0.000 1.067 30 M CA 1.021 56.533 55.300 0.353 0.000 1.116 30 M CB -0.326 32.518 32.600 0.407 0.000 1.348 30 M HN 0.012 nan 8.290 nan 0.000 0.407 31 F N 0.947 120.994 119.950 0.161 0.000 2.095 31 F HA -0.251 4.276 4.527 0.000 0.000 0.298 31 F C 2.598 178.405 175.800 0.013 0.000 1.104 31 F CA 1.924 59.942 58.000 0.029 0.000 1.232 31 F CB -0.506 38.488 39.000 -0.011 0.000 0.987 31 F HN 0.028 nan 8.300 nan 0.000 0.475 32 R N 0.127 120.635 120.500 0.014 0.000 2.091 32 R HA -0.156 4.184 4.340 0.000 0.000 0.238 32 R C 0.392 176.604 176.300 -0.147 0.000 1.136 32 R CA 1.961 58.001 56.100 -0.100 0.000 0.959 32 R CB -0.470 29.859 30.300 0.048 0.000 0.856 32 R HN 0.226 nan 8.270 nan 0.000 0.437 33 D N 0.166 120.541 120.400 -0.043 0.000 2.895 33 D HA 0.093 4.733 4.640 0.000 0.000 0.258 33 D C 0.650 176.970 176.300 0.034 0.000 1.311 33 D CA -0.142 53.840 54.000 -0.031 0.000 0.843 33 D CB 0.409 41.202 40.800 -0.012 0.000 1.055 33 D HN 0.181 nan 8.370 nan 0.000 0.486 34 R N 0.186 120.667 120.500 -0.031 0.000 2.140 34 R HA -0.220 4.120 4.340 0.000 0.000 0.250 34 R C 1.522 177.981 176.300 0.265 0.000 1.150 34 R CA 1.647 57.784 56.100 0.062 0.000 0.966 34 R CB 0.052 30.111 30.300 -0.401 0.000 0.869 34 R HN 0.253 nan 8.270 nan 0.000 0.445 35 Q N -0.895 118.933 119.800 0.047 0.000 2.515 35 Q HA 0.011 4.351 4.340 0.000 0.000 0.212 35 Q C 1.671 177.668 176.000 -0.006 0.000 0.970 35 Q CA 0.662 56.492 55.803 0.046 0.000 0.941 35 Q CB 0.265 28.989 28.738 -0.023 0.000 0.998 35 Q HN 0.382 nan 8.270 nan 0.000 0.518 36 A N 0.108 122.865 122.820 -0.105 0.000 2.070 36 A HA -0.056 4.264 4.320 0.000 0.000 0.220 36 A C 0.288 177.506 177.584 -0.610 0.000 1.159 36 A CA 0.921 52.702 52.037 -0.426 0.000 0.656 36 A CB 0.033 18.622 19.000 -0.685 0.000 0.800 36 A HN 0.269 nan 8.150 nan 0.000 0.453 37 F N -1.460 118.575 119.950 0.143 0.000 2.546 37 F HA 0.476 5.003 4.527 0.000 0.000 0.320 37 F C 0.816 176.698 175.800 0.137 0.000 1.076 37 F CA -0.795 57.224 58.000 0.032 0.000 0.928 37 F CB 1.589 40.415 39.000 -0.289 0.000 1.189 37 F HN -0.085 nan 8.300 nan 0.000 0.465 38 S N 1.266 117.125 115.700 0.265 0.000 2.563 38 S HA -0.032 4.438 4.470 0.000 0.000 0.284 38 S C 1.261 176.025 174.600 0.272 0.000 1.331 38 S CA -0.429 57.890 58.200 0.199 0.000 1.047 38 S CB 0.583 63.880 63.200 0.161 0.000 0.859 38 S HN 0.665 nan 8.310 nan 0.000 0.514 39 E N 3.162 123.461 120.200 0.164 0.000 2.160 39 E HA -0.171 4.179 4.350 0.000 0.000 0.195 39 E C 1.591 178.256 176.600 0.108 0.000 0.991 39 E CA 1.728 58.219 56.400 0.150 0.000 0.810 39 E CB -0.447 29.229 29.700 -0.040 0.000 0.742 39 E HN 0.868 nan 8.360 nan 0.000 0.466 40 H N -0.540 118.618 119.070 0.147 0.000 2.423 40 H HA -0.028 4.528 4.556 0.000 0.000 0.297 40 H C 2.127 177.492 175.328 0.062 0.000 1.075 40 H CA 1.579 57.682 56.048 0.092 0.000 1.342 40 H CB 0.111 29.911 29.762 0.062 0.000 1.395 40 H HN 0.062 nan 8.280 nan 0.000 0.530 41 T N -0.171 114.467 114.554 0.139 0.000 2.737 41 T HA -0.197 4.153 4.350 0.000 0.000 0.265 41 T C 1.483 176.113 174.700 -0.117 0.000 1.038 41 T CA 1.343 63.413 62.100 -0.050 0.000 1.144 41 T CB -0.495 68.279 68.868 -0.157 0.000 0.866 41 T HN 0.459 nan 8.240 nan 0.000 0.434 42 W N 1.550 122.865 121.300 0.024 0.000 2.318 42 W HA -0.099 4.561 4.660 -0.000 0.000 0.313 42 W C 2.557 179.085 176.519 0.014 0.000 1.221 42 W CA 0.842 58.196 57.345 0.015 0.000 1.266 42 W CB -0.227 29.259 29.460 0.043 0.000 1.150 42 W HN 0.156 nan 8.180 nan 0.000 0.496 43 K N -0.837 119.721 120.400 0.263 0.000 2.063 43 K HA -0.190 4.130 4.320 0.000 0.000 0.208 43 K C 2.041 178.701 176.600 0.100 0.000 1.048 43 K CA 1.551 57.938 56.287 0.168 0.000 0.928 43 K CB -0.450 32.144 32.500 0.158 0.000 0.713 43 K HN -0.023 nan 8.250 nan 0.000 0.442 44 M N 0.188 119.826 119.600 0.063 0.000 2.175 44 M HA -0.073 4.407 4.480 0.000 0.000 0.264 44 M C 2.092 178.367 176.300 -0.040 0.000 1.063 44 M CA 1.286 56.584 55.300 -0.004 0.000 1.119 44 M CB -0.785 31.799 32.600 -0.026 0.000 1.377 44 M HN 0.207 nan 8.290 nan 0.000 0.415 45 L N -0.144 121.053 121.223 -0.042 0.000 2.017 45 L HA -0.234 4.106 4.340 0.000 0.000 0.208 45 L C 2.256 179.142 176.870 0.027 0.000 1.073 45 L CA 1.404 56.214 54.840 -0.050 0.000 0.745 45 L CB -0.253 41.744 42.059 -0.104 0.000 0.894 45 L HN 0.243 nan 8.230 nan 0.000 0.432 46 L N -1.130 120.143 121.223 0.084 0.000 2.046 46 L HA -0.235 4.105 4.340 0.000 0.000 0.208 46 L C 2.763 179.657 176.870 0.040 0.000 1.077 46 L CA 1.327 56.217 54.840 0.083 0.000 0.747 46 L CB -0.562 41.566 42.059 0.115 0.000 0.896 46 L HN 0.205 nan 8.230 nan 0.000 0.432 47 S N -0.584 115.134 115.700 0.030 0.000 2.359 47 S HA -0.189 4.281 4.470 0.000 0.000 0.223 47 S C 1.981 176.582 174.600 0.002 0.000 1.039 47 S CA 1.599 59.809 58.200 0.017 0.000 1.042 47 S CB -0.177 63.026 63.200 0.005 0.000 0.915 47 S HN 0.186 nan 8.310 nan 0.000 0.439 48 V N 0.919 120.788 119.914 -0.074 0.000 2.295 48 V HA -0.221 3.899 4.120 0.000 0.000 0.246 48 V C 2.588 178.746 176.094 0.106 0.000 1.049 48 V CA 1.869 64.100 62.300 -0.113 0.000 1.024 48 V CB -0.991 30.695 31.823 -0.229 0.000 0.648 48 V HN 0.658 nan 8.190 nan 0.000 0.447 49 C N -0.382 118.974 119.300 0.094 0.000 2.413 49 C HA -0.179 4.281 4.460 0.000 0.000 0.276 49 C C 2.880 177.867 174.990 -0.004 0.000 1.248 49 C CA 1.046 60.135 59.018 0.118 0.000 1.742 49 C CB -1.249 26.531 27.740 0.067 0.000 2.017 49 C HN 0.501 nan 8.230 nan 0.000 0.481 50 R N 0.619 121.114 120.500 -0.009 0.000 2.080 50 R HA -0.164 4.176 4.340 0.000 0.000 0.236 50 R C 2.577 178.913 176.300 0.060 0.000 1.137 50 R CA 1.908 57.993 56.100 -0.025 0.000 0.943 50 R CB -0.611 29.695 30.300 0.011 0.000 0.846 50 R HN 0.578 nan 8.270 nan 0.000 0.431 51 S N 0.370 116.186 115.700 0.192 0.000 2.356 51 S HA -0.188 4.282 4.470 0.000 0.000 0.223 51 S C 1.695 176.553 174.600 0.430 0.000 1.032 51 S CA 1.141 59.561 58.200 0.367 0.000 1.005 51 S CB -0.377 63.150 63.200 0.545 0.000 0.867 51 S HN 0.621 nan 8.310 nan 0.000 0.449 52 W N 1.937 123.293 121.300 0.093 0.000 2.355 52 W HA -0.090 4.570 4.660 0.000 0.000 0.309 52 W C 2.215 178.732 176.519 -0.003 0.000 1.206 52 W CA 1.287 58.475 57.345 -0.262 0.000 1.284 52 W CB -0.768 28.493 29.460 -0.332 0.000 1.145 52 W HN 0.457 nan 8.180 nan 0.000 0.502 53 A N 1.207 123.879 122.820 -0.247 0.000 1.930 53 A HA -0.024 4.296 4.320 0.000 0.000 0.217 53 A C 2.172 179.579 177.584 -0.295 0.000 1.175 53 A CA 2.360 54.104 52.037 -0.489 0.000 0.627 53 A CB -1.263 17.233 19.000 -0.841 0.000 0.815 53 A HN 0.361 nan 8.150 nan 0.000 0.443 54 A N -1.510 121.231 122.820 -0.131 0.000 1.898 54 A HA -0.153 4.167 4.320 0.000 0.000 0.216 54 A C 2.000 179.566 177.584 -0.030 0.000 1.181 54 A CA 1.449 53.449 52.037 -0.063 0.000 0.620 54 A CB -0.884 18.125 19.000 0.015 0.000 0.819 54 A HN 0.866 nan 8.150 nan 0.000 0.442 55 W N -0.119 121.097 121.300 -0.141 0.000 2.388 55 W HA -0.194 4.466 4.660 -0.000 0.000 0.294 55 W C 2.155 178.523 176.519 -0.253 0.000 1.212 55 W CA 1.605 58.850 57.345 -0.166 0.000 1.271 55 W CB -0.400 29.069 29.460 0.016 0.000 1.126 55 W HN 0.341 nan 8.180 nan 0.000 0.535 56 C N 0.931 120.094 119.300 -0.227 0.000 2.453 56 C HA -0.166 4.294 4.460 0.000 0.000 0.277 56 C C 2.870 177.644 174.990 -0.359 0.000 1.262 56 C CA 1.540 60.306 59.018 -0.421 0.000 1.718 56 C CB -1.202 26.250 27.740 -0.479 0.000 2.031 56 C HN 0.359 nan 8.230 nan 0.000 0.480 57 K N 0.785 121.028 120.400 -0.263 0.000 2.032 57 K HA -0.192 4.128 4.320 0.000 0.000 0.209 57 K C 2.009 178.468 176.600 -0.236 0.000 1.048 57 K CA 1.578 57.745 56.287 -0.199 0.000 0.927 57 K CB -0.615 31.793 32.500 -0.154 0.000 0.712 57 K HN 0.399 nan 8.250 nan 0.000 0.441 58 L N 2.049 123.098 121.223 -0.290 0.000 2.079 58 L HA -0.128 4.212 4.340 0.000 0.000 0.210 58 L C 1.350 177.992 176.870 -0.381 0.000 1.081 58 L CA 1.816 56.472 54.840 -0.306 0.000 0.752 58 L CB -0.410 41.455 42.059 -0.324 0.000 0.896 58 L HN 0.234 nan 8.230 nan 0.000 0.433 59 N N -0.042 118.317 118.700 -0.568 0.000 2.230 59 N HA -0.032 4.708 4.740 0.000 0.000 0.202 59 N C 0.048 175.329 175.510 -0.381 0.000 1.119 59 N CA 0.426 53.125 53.050 -0.585 0.000 0.851 59 N CB 0.046 37.878 38.487 -1.093 0.000 0.990 59 N HN 0.342 nan 8.380 nan 0.000 0.497 60 N N 1.479 120.007 118.700 -0.288 0.000 2.758 60 N HA -0.152 4.588 4.740 0.000 0.000 0.248 60 N C -1.194 174.229 175.510 -0.145 0.000 1.076 60 N CA 0.612 53.557 53.050 -0.174 0.000 0.696 60 N CB -0.640 37.769 38.487 -0.131 0.000 0.979 60 N HN 0.193 nan 8.380 nan 0.000 0.550 61 R N 0.490 120.882 120.500 -0.180 0.000 2.732 61 R HA 0.406 4.746 4.340 0.000 0.000 0.278 61 R C 0.224 176.503 176.300 -0.034 0.000 0.976 61 R CA -0.716 55.330 56.100 -0.090 0.000 0.963 61 R CB 0.670 30.920 30.300 -0.082 0.000 1.150 61 R HN 0.177 nan 8.270 nan 0.000 0.478 62 K N 2.304 122.729 120.400 0.041 0.000 2.297 62 K HA 0.104 4.424 4.320 0.000 0.000 0.286 62 K C 0.943 177.645 176.600 0.170 0.000 1.053 62 K CA -0.236 56.104 56.287 0.088 0.000 0.940 62 K CB 0.809 33.344 32.500 0.058 0.000 1.019 62 K HN 0.654 nan 8.250 nan 0.000 0.475 63 W N 5.103 126.435 121.300 0.053 0.000 2.863 63 W HA 0.106 4.766 4.660 -0.000 0.000 0.258 63 W C -0.716 176.185 176.519 0.637 0.000 1.298 63 W CA 0.029 57.451 57.345 0.129 0.000 1.451 63 W CB 0.094 29.469 29.460 -0.141 0.000 1.107 63 W HN 0.336 nan 8.180 nan 0.000 0.641 64 F N 2.827 122.508 119.950 -0.449 0.000 2.651 64 F HA 0.459 4.986 4.527 -0.000 0.000 0.329 64 F C -2.507 173.102 175.800 -0.319 0.000 1.186 64 F CA -2.330 55.331 58.000 -0.566 0.000 1.046 64 F CB 0.644 38.784 39.000 -1.433 0.000 1.296 64 F HN -0.355 nan 8.300 nan 0.000 0.497 65 P HA 0.437 nan 4.420 nan 0.000 0.269 65 P C -1.128 176.167 177.300 -0.009 0.000 1.215 65 P CA -0.387 62.321 63.100 -0.652 0.000 0.780 65 P CB 0.774 32.193 31.700 -0.468 0.000 0.898 66 A N 1.891 124.907 122.820 0.327 0.000 2.363 66 A HA 0.268 4.588 4.320 0.000 0.000 0.270 66 A C 0.003 177.628 177.584 0.067 0.000 1.121 66 A CA -0.365 51.849 52.037 0.294 0.000 0.800 66 A CB -0.030 19.015 19.000 0.074 0.000 1.052 66 A HN 0.585 nan 8.150 nan 0.000 0.493 67 E N 2.797 123.100 120.200 0.172 0.000 2.204 67 E HA 0.287 4.637 4.350 0.000 0.000 0.276 67 E C -1.835 174.817 176.600 0.087 0.000 0.974 67 E CA -1.824 54.630 56.400 0.091 0.000 0.815 67 E CB 1.421 31.188 29.700 0.112 0.000 1.119 67 E HN 0.391 nan 8.360 nan 0.000 0.393 68 P HA -0.242 nan 4.420 nan 0.000 0.216 68 P C 0.878 178.219 177.300 0.068 0.000 1.154 68 P CA 1.258 64.365 63.100 0.012 0.000 0.865 68 P CB 0.321 32.020 31.700 -0.003 0.000 0.789 69 E N -0.451 119.807 120.200 0.098 0.000 2.077 69 E HA -0.165 4.185 4.350 0.000 0.000 0.193 69 E C 1.618 178.350 176.600 0.219 0.000 0.989 69 E CA 1.167 57.645 56.400 0.130 0.000 0.800 69 E CB -0.794 28.976 29.700 0.116 0.000 0.746 69 E HN 0.359 nan 8.360 nan 0.000 0.452 70 D N 0.232 120.812 120.400 0.299 0.000 2.103 70 D HA -0.088 4.552 4.640 0.000 0.000 0.199 70 D C 2.212 178.835 176.300 0.537 0.000 0.978 70 D CA 0.620 54.931 54.000 0.519 0.000 0.829 70 D CB -0.310 40.850 40.800 0.601 0.000 0.981 70 D HN 0.005 nan 8.370 nan 0.000 0.464 71 V N 1.314 121.427 119.914 0.331 0.000 2.287 71 V HA -0.256 3.864 4.120 0.000 0.000 0.248 71 V C 2.600 178.754 176.094 0.100 0.000 1.053 71 V CA 1.679 64.024 62.300 0.075 0.000 1.027 71 V CB -0.515 31.206 31.823 -0.169 0.000 0.646 71 V HN 0.135 nan 8.190 nan 0.000 0.447 72 R N 0.020 120.574 120.500 0.091 0.000 2.094 72 R HA -0.227 4.113 4.340 0.000 0.000 0.239 72 R C 2.125 178.473 176.300 0.080 0.000 1.137 72 R CA 2.327 58.466 56.100 0.065 0.000 0.943 72 R CB -0.438 29.903 30.300 0.067 0.000 0.850 72 R HN 0.519 nan 8.270 nan 0.000 0.433 73 D N -0.712 119.785 120.400 0.163 0.000 2.144 73 D HA -0.193 4.447 4.640 0.000 0.000 0.199 73 D C 1.601 177.916 176.300 0.025 0.000 0.984 73 D CA 1.096 55.226 54.000 0.216 0.000 0.834 73 D CB -0.390 40.704 40.800 0.491 0.000 0.955 73 D HN 0.314 nan 8.370 nan 0.000 0.465 74 Y N 1.480 121.487 120.300 -0.488 0.000 2.181 74 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 74 Y C 2.160 177.889 175.900 -0.285 0.000 1.146 74 Y CA 1.231 58.823 58.100 -0.846 0.000 1.164 74 Y CB -0.408 37.654 38.460 -0.664 0.000 0.982 74 Y HN -0.091 nan 8.280 nan 0.000 0.515 75 L N -0.520 120.583 121.223 -0.200 0.000 2.046 75 L HA -0.250 4.090 4.340 0.000 0.000 0.208 75 L C 2.457 179.187 176.870 -0.234 0.000 1.077 75 L CA 1.253 55.939 54.840 -0.257 0.000 0.747 75 L CB -0.694 41.294 42.059 -0.117 0.000 0.896 75 L HN 0.285 nan 8.230 nan 0.000 0.432 76 L N -1.266 119.888 121.223 -0.114 0.000 2.131 76 L HA -0.255 4.085 4.340 0.000 0.000 0.210 76 L C 2.677 179.516 176.870 -0.053 0.000 1.092 76 L CA 1.142 55.946 54.840 -0.059 0.000 0.759 76 L CB -0.624 41.449 42.059 0.023 0.000 0.903 76 L HN 0.287 nan 8.230 nan 0.000 0.435 77 Y N 0.794 120.985 120.300 -0.182 0.000 2.145 77 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 77 Y C 2.243 177.996 175.900 -0.245 0.000 1.145 77 Y CA 1.353 59.357 58.100 -0.159 0.000 1.148 77 Y CB -0.412 37.947 38.460 -0.170 0.000 0.981 77 Y HN -0.019 nan 8.280 nan 0.000 0.507 78 L N 0.424 121.144 121.223 -0.838 0.000 2.042 78 L HA -0.263 4.077 4.340 0.000 0.000 0.210 78 L C 2.767 179.325 176.870 -0.519 0.000 1.076 78 L CA 2.035 56.349 54.840 -0.877 0.000 0.749 78 L CB -0.812 40.753 42.059 -0.823 0.000 0.893 78 L HN 0.364 nan 8.230 nan 0.000 0.432 79 Q N 0.223 119.812 119.800 -0.350 0.000 2.050 79 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 79 Q C 2.275 178.168 176.000 -0.178 0.000 0.980 79 Q CA 1.992 57.664 55.803 -0.219 0.000 0.840 79 Q CB -0.081 28.568 28.738 -0.147 0.000 0.898 79 Q HN 0.513 nan 8.270 nan 0.000 0.424 80 A N 0.931 123.659 122.820 -0.154 0.000 1.972 80 A HA -0.185 4.135 4.320 0.000 0.000 0.219 80 A C 2.058 179.576 177.584 -0.110 0.000 1.169 80 A CA 1.388 53.373 52.037 -0.086 0.000 0.635 80 A CB -0.580 18.414 19.000 -0.009 0.000 0.810 80 A HN 0.417 nan 8.150 nan 0.000 0.446 81 R N -0.964 119.402 120.500 -0.223 0.000 2.152 81 R HA -0.016 4.324 4.340 0.000 0.000 0.232 81 R C 1.295 177.500 176.300 -0.158 0.000 1.117 81 R CA 1.235 57.205 56.100 -0.217 0.000 0.981 81 R CB -0.259 29.791 30.300 -0.417 0.000 0.870 81 R HN 0.789 nan 8.270 nan 0.000 0.451 82 G N -0.385 108.315 108.800 -0.167 0.000 2.148 82 G HA2 -0.188 3.772 3.960 0.000 0.000 0.203 82 G HA3 -0.188 3.772 3.960 0.000 0.000 0.203 82 G C -0.098 174.722 174.900 -0.134 0.000 0.993 82 G CA -0.103 44.923 45.100 -0.122 0.000 0.661 82 G HN 0.167 nan 8.290 nan 0.000 0.518 83 L N 0.997 122.107 121.223 -0.189 0.000 2.456 83 L HA 0.511 4.851 4.340 0.000 0.000 0.272 83 L C 1.461 178.246 176.870 -0.141 0.000 1.189 83 L CA 0.069 54.801 54.840 -0.180 0.000 0.846 83 L CB 0.627 42.526 42.059 -0.267 0.000 1.111 83 L HN 0.404 nan 8.230 nan 0.000 0.475 84 A N 3.102 125.861 122.820 -0.102 0.000 2.448 84 A HA 0.195 4.515 4.320 0.000 0.000 0.239 84 A C 1.279 178.815 177.584 -0.080 0.000 1.080 84 A CA -0.444 51.548 52.037 -0.076 0.000 0.779 84 A CB 0.466 19.436 19.000 -0.049 0.000 1.026 84 A HN 0.615 nan 8.150 nan 0.000 0.499 85 V N 1.844 121.719 119.914 -0.064 0.000 2.332 85 V HA -0.228 3.892 4.120 0.000 0.000 0.248 85 V C 2.553 178.618 176.094 -0.049 0.000 1.055 85 V CA 2.269 64.532 62.300 -0.062 0.000 1.038 85 V CB -0.728 31.066 31.823 -0.048 0.000 0.651 85 V HN 0.882 nan 8.190 nan 0.000 0.450 86 K N -0.060 120.320 120.400 -0.033 0.000 2.103 86 K HA -0.152 4.168 4.320 0.000 0.000 0.207 86 K C 2.236 178.831 176.600 -0.008 0.000 1.048 86 K CA 1.903 58.179 56.287 -0.019 0.000 0.930 86 K CB -0.680 31.814 32.500 -0.010 0.000 0.716 86 K HN 0.543 nan 8.250 nan 0.000 0.444 87 T N 1.797 116.341 114.554 -0.017 0.000 2.746 87 T HA -0.059 4.291 4.350 0.000 0.000 0.267 87 T C 2.033 176.745 174.700 0.019 0.000 1.039 87 T CA 1.064 63.172 62.100 0.014 0.000 1.142 87 T CB -0.124 68.725 68.868 -0.031 0.000 0.866 87 T HN 0.152 nan 8.240 nan 0.000 0.444 88 I N 1.078 121.598 120.570 -0.083 0.000 2.226 88 I HA -0.219 3.951 4.170 0.000 0.000 0.245 88 I C 2.807 178.909 176.117 -0.026 0.000 1.100 88 I CA 1.358 62.582 61.300 -0.127 0.000 1.374 88 I CB -0.481 37.418 38.000 -0.169 0.000 1.057 88 I HN 0.297 nan 8.210 nan 0.000 0.413 89 Q N 0.143 119.933 119.800 -0.018 0.000 2.124 89 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 89 Q C 2.319 178.329 176.000 0.018 0.000 0.977 89 Q CA 1.237 57.036 55.803 -0.007 0.000 0.850 89 Q CB -0.183 28.545 28.738 -0.017 0.000 0.901 89 Q HN 0.480 nan 8.270 nan 0.000 0.429 90 Q N 0.148 119.974 119.800 0.044 0.000 2.061 90 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 90 Q C 1.918 177.957 176.000 0.064 0.000 0.984 90 Q CA 1.511 57.342 55.803 0.046 0.000 0.846 90 Q CB -0.131 28.643 28.738 0.061 0.000 0.902 90 Q HN 0.632 nan 8.270 nan 0.000 0.421 91 H N -0.475 118.594 119.070 -0.002 0.000 2.353 91 H HA -0.148 4.408 4.556 0.000 0.000 0.300 91 H C 2.163 177.500 175.328 0.016 0.000 1.090 91 H CA 1.225 57.305 56.048 0.053 0.000 1.327 91 H CB 0.128 29.965 29.762 0.125 0.000 1.383 91 H HN 0.137 nan 8.280 nan 0.000 0.508 92 L N 0.843 122.129 121.223 0.105 0.000 2.027 92 L HA -0.025 4.315 4.340 0.000 0.000 0.206 92 L C 2.605 179.454 176.870 -0.034 0.000 1.074 92 L CA 1.894 56.734 54.840 0.001 0.000 0.745 92 L CB -0.997 41.048 42.059 -0.022 0.000 0.898 92 L HN 0.200 nan 8.230 nan 0.000 0.433 93 G N -1.318 107.467 108.800 -0.024 0.000 2.442 93 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 93 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 93 G C 1.412 176.273 174.900 -0.064 0.000 1.141 93 G CA 0.611 45.684 45.100 -0.044 0.000 0.763 93 G HN 0.449 nan 8.290 nan 0.000 0.554 94 Q N -0.307 119.452 119.800 -0.067 0.000 2.079 94 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 94 Q C 2.722 178.695 176.000 -0.045 0.000 0.974 94 Q CA 0.578 56.327 55.803 -0.089 0.000 0.840 94 Q CB -0.526 28.151 28.738 -0.102 0.000 0.898 94 Q HN 0.354 nan 8.270 nan 0.000 0.430 95 L N 1.329 122.527 121.223 -0.041 0.000 2.012 95 L HA -0.182 4.158 4.340 0.000 0.000 0.210 95 L C 1.877 178.791 176.870 0.072 0.000 1.073 95 L CA 1.616 56.446 54.840 -0.017 0.000 0.748 95 L CB -1.404 40.519 42.059 -0.227 0.000 0.891 95 L HN 0.307 nan 8.230 nan 0.000 0.431 96 N N -1.264 117.420 118.700 -0.026 0.000 2.061 96 N HA -0.262 4.478 4.740 0.000 0.000 0.193 96 N C 1.927 177.455 175.510 0.031 0.000 1.030 96 N CA 1.373 54.414 53.050 -0.014 0.000 0.856 96 N CB -0.155 38.306 38.487 -0.044 0.000 1.023 96 N HN 0.303 nan 8.380 nan 0.000 0.424 97 M N 0.620 120.208 119.600 -0.020 0.000 2.065 97 M HA -0.171 4.309 4.480 0.000 0.000 0.259 97 M C 2.188 178.474 176.300 -0.023 0.000 1.069 97 M CA 1.434 56.691 55.300 -0.071 0.000 1.110 97 M CB -0.235 32.243 32.600 -0.203 0.000 1.328 97 M HN 0.199 nan 8.290 nan 0.000 0.405 98 L N 0.002 121.232 121.223 0.012 0.000 2.042 98 L HA -0.243 4.097 4.340 0.000 0.000 0.210 98 L C 2.022 178.940 176.870 0.081 0.000 1.076 98 L CA 2.132 56.993 54.840 0.034 0.000 0.749 98 L CB -0.842 41.249 42.059 0.053 0.000 0.893 98 L HN 0.349 nan 8.230 nan 0.000 0.432 99 H N -1.278 117.857 119.070 0.109 0.000 2.333 99 H HA -0.047 4.509 4.556 0.000 0.000 0.302 99 H C 2.382 177.738 175.328 0.047 0.000 1.075 99 H CA 1.746 57.848 56.048 0.090 0.000 1.348 99 H CB -0.129 29.634 29.762 0.003 0.000 1.393 99 H HN 0.234 nan 8.280 nan 0.000 0.509 100 R N 0.709 121.293 120.500 0.140 0.000 2.096 100 R HA -0.111 4.229 4.340 0.000 0.000 0.240 100 R C 1.739 178.084 176.300 0.076 0.000 1.139 100 R CA 1.354 57.502 56.100 0.080 0.000 0.952 100 R CB 0.159 30.489 30.300 0.050 0.000 0.854 100 R HN 0.155 nan 8.270 nan 0.000 0.436 101 R N -0.254 120.291 120.500 0.075 0.000 2.235 101 R HA 0.052 4.392 4.340 0.000 0.000 0.213 101 R C 1.810 178.169 176.300 0.097 0.000 1.059 101 R CA 0.730 56.883 56.100 0.089 0.000 0.997 101 R CB 0.040 30.396 30.300 0.093 0.000 0.884 101 R HN 0.191 nan 8.270 nan 0.000 0.462 102 S N -0.599 115.162 115.700 0.102 0.000 2.528 102 S HA 0.123 4.593 4.470 0.000 0.000 0.219 102 S C 1.151 175.802 174.600 0.084 0.000 0.985 102 S CA 0.681 58.953 58.200 0.120 0.000 0.914 102 S CB 0.591 63.922 63.200 0.218 0.000 0.776 102 S HN 0.596 nan 8.310 nan 0.000 0.526 103 G N 1.196 110.038 108.800 0.069 0.000 2.132 103 G HA2 -0.209 3.751 3.960 0.000 0.000 0.228 103 G HA3 -0.209 3.751 3.960 0.000 0.000 0.228 103 G C -0.176 174.742 174.900 0.031 0.000 1.000 103 G CA -0.081 45.047 45.100 0.047 0.000 0.693 103 G HN 0.413 nan 8.290 nan 0.000 0.515 104 L N -0.066 121.181 121.223 0.040 0.000 2.313 104 L HA 0.616 4.956 4.340 0.000 0.000 0.268 104 L C -1.928 174.971 176.870 0.049 0.000 1.010 104 L CA -2.700 52.154 54.840 0.023 0.000 0.814 104 L CB 1.599 43.650 42.059 -0.014 0.000 1.304 104 L HN -0.145 nan 8.230 nan 0.000 0.441 105 P HA 0.143 nan 4.420 nan 0.000 0.268 105 P C -1.152 176.116 177.300 -0.052 0.000 1.205 105 P CA -0.180 62.911 63.100 -0.016 0.000 0.771 105 P CB 0.399 32.076 31.700 -0.038 0.000 0.858 106 R N 4.753 125.216 120.500 -0.063 0.000 2.357 106 R HA 0.188 4.528 4.340 0.000 0.000 0.296 106 R C -1.465 174.724 176.300 -0.185 0.000 1.052 106 R CA -1.384 54.647 56.100 -0.116 0.000 0.988 106 R CB -0.171 30.095 30.300 -0.056 0.000 1.025 106 R HN 0.381 nan 8.270 nan 0.000 0.469 107 P HA -0.232 nan 4.420 nan 0.000 0.216 107 P C 0.857 178.070 177.300 -0.144 0.000 1.154 107 P CA 1.483 64.431 63.100 -0.253 0.000 0.865 107 P CB 0.242 31.748 31.700 -0.323 0.000 0.789 108 S N -0.978 114.652 115.700 -0.117 0.000 2.419 108 S HA -0.127 4.343 4.470 0.000 0.000 0.233 108 S C 1.076 175.640 174.600 -0.059 0.000 1.016 108 S CA 1.111 59.265 58.200 -0.076 0.000 0.974 108 S CB -0.959 62.203 63.200 -0.062 0.000 0.786 108 S HN 0.243 nan 8.310 nan 0.000 0.492 109 D N 1.751 122.114 120.400 -0.062 0.000 2.332 109 D HA 0.057 4.697 4.640 0.000 0.000 0.244 109 D C 0.515 176.790 176.300 -0.041 0.000 1.136 109 D CA 0.127 54.100 54.000 -0.045 0.000 0.884 109 D CB -0.079 40.697 40.800 -0.039 0.000 0.906 109 D HN 0.423 nan 8.370 nan 0.000 0.520 110 S N -0.505 115.167 115.700 -0.046 0.000 2.549 110 S HA 0.234 4.704 4.470 0.000 0.000 0.297 110 S C 0.994 175.579 174.600 -0.026 0.000 1.115 110 S CA -0.793 57.386 58.200 -0.035 0.000 1.059 110 S CB 2.539 65.715 63.200 -0.040 0.000 1.046 110 S HN -0.207 nan 8.310 nan 0.000 0.506 111 N N 2.110 120.800 118.700 -0.017 0.000 2.036 111 N HA -0.148 4.592 4.740 0.000 0.000 0.195 111 N C 1.907 177.411 175.510 -0.009 0.000 1.037 111 N CA 2.227 55.270 53.050 -0.011 0.000 0.855 111 N CB -0.942 37.542 38.487 -0.006 0.000 1.033 111 N HN 0.834 nan 8.380 nan 0.000 0.423 112 A N -0.051 122.766 122.820 -0.004 0.000 1.883 112 A HA -0.098 4.222 4.320 0.000 0.000 0.217 112 A C 2.524 180.106 177.584 -0.004 0.000 1.186 112 A CA 1.915 53.953 52.037 0.003 0.000 0.624 112 A CB -0.975 18.035 19.000 0.016 0.000 0.822 112 A HN 0.180 nan 8.150 nan 0.000 0.444 113 V N -0.300 119.604 119.914 -0.015 0.000 2.427 113 V HA -0.181 3.939 4.120 0.000 0.000 0.248 113 V C 2.843 178.919 176.094 -0.030 0.000 1.051 113 V CA 2.209 64.493 62.300 -0.027 0.000 1.048 113 V CB -0.633 31.160 31.823 -0.050 0.000 0.666 113 V HN 0.712 nan 8.190 nan 0.000 0.456 114 S N -0.214 115.469 115.700 -0.028 0.000 2.356 114 S HA -0.161 4.309 4.470 0.000 0.000 0.223 114 S C 2.001 176.589 174.600 -0.021 0.000 1.032 114 S CA 1.680 59.865 58.200 -0.026 0.000 1.005 114 S CB -0.322 62.863 63.200 -0.024 0.000 0.867 114 S HN 0.498 nan 8.310 nan 0.000 0.449 115 L N 0.777 121.991 121.223 -0.015 0.000 2.017 115 L HA -0.034 4.306 4.340 0.000 0.000 0.208 115 L C 2.641 179.503 176.870 -0.014 0.000 1.073 115 L CA 1.283 56.116 54.840 -0.012 0.000 0.745 115 L CB -0.610 41.446 42.059 -0.006 0.000 0.894 115 L HN 0.286 nan 8.230 nan 0.000 0.432 116 V N -0.414 119.492 119.914 -0.014 0.000 2.626 116 V HA -0.247 3.873 4.120 0.000 0.000 0.252 116 V C 2.464 178.540 176.094 -0.029 0.000 1.067 116 V CA 1.279 63.569 62.300 -0.017 0.000 1.081 116 V CB -0.033 31.783 31.823 -0.011 0.000 0.686 116 V HN 0.329 nan 8.190 nan 0.000 0.468 117 M N -0.878 118.703 119.600 -0.032 0.000 2.200 117 M HA -0.083 4.397 4.480 0.000 0.000 0.265 117 M C 2.223 178.502 176.300 -0.034 0.000 1.066 117 M CA 1.563 56.839 55.300 -0.039 0.000 1.127 117 M CB -1.276 31.301 32.600 -0.039 0.000 1.379 117 M HN 0.276 nan 8.290 nan 0.000 0.420 118 R N -0.380 120.103 120.500 -0.027 0.000 2.083 118 R HA -0.161 4.179 4.340 0.000 0.000 0.237 118 R C 2.392 178.677 176.300 -0.024 0.000 1.137 118 R CA 1.641 57.727 56.100 -0.024 0.000 0.951 118 R CB -0.316 29.972 30.300 -0.019 0.000 0.851 118 R HN 0.325 nan 8.270 nan 0.000 0.434 119 R N 0.898 121.385 120.500 -0.022 0.000 2.073 119 R HA -0.127 4.213 4.340 0.000 0.000 0.234 119 R C 2.144 178.428 176.300 -0.028 0.000 1.134 119 R CA 1.547 57.635 56.100 -0.021 0.000 0.952 119 R CB -0.305 29.985 30.300 -0.016 0.000 0.850 119 R HN 0.201 nan 8.270 nan 0.000 0.433 120 I N 0.634 121.182 120.570 -0.036 0.000 2.142 120 I HA -0.287 3.883 4.170 0.000 0.000 0.240 120 I C 2.678 178.768 176.117 -0.045 0.000 1.078 120 I CA 1.514 62.786 61.300 -0.047 0.000 1.343 120 I CB -0.305 37.656 38.000 -0.064 0.000 1.046 120 I HN 0.230 nan 8.210 nan 0.000 0.405 121 R N 0.720 121.196 120.500 -0.041 0.000 2.094 121 R HA -0.254 4.086 4.340 0.000 0.000 0.239 121 R C 2.362 178.643 176.300 -0.031 0.000 1.137 121 R CA 1.908 57.985 56.100 -0.037 0.000 0.943 121 R CB -0.411 29.869 30.300 -0.033 0.000 0.850 121 R HN 0.273 nan 8.270 nan 0.000 0.433 122 K N 1.046 121.430 120.400 -0.027 0.000 2.026 122 K HA -0.196 4.124 4.320 0.000 0.000 0.208 122 K C 1.850 178.436 176.600 -0.023 0.000 1.048 122 K CA 1.795 58.068 56.287 -0.023 0.000 0.929 122 K CB 0.085 32.573 32.500 -0.020 0.000 0.713 122 K HN 0.211 nan 8.250 nan 0.000 0.439 123 E N 0.016 120.201 120.200 -0.025 0.000 2.072 123 E HA -0.159 4.191 4.350 0.000 0.000 0.191 123 E C 1.888 178.471 176.600 -0.028 0.000 0.985 123 E CA 1.230 57.615 56.400 -0.025 0.000 0.801 123 E CB -0.072 29.613 29.700 -0.026 0.000 0.750 123 E HN 0.325 nan 8.360 nan 0.000 0.452 124 N N 0.364 119.043 118.700 -0.035 0.000 2.120 124 N HA -0.125 4.615 4.740 0.000 0.000 0.188 124 N C 1.847 177.339 175.510 -0.030 0.000 1.024 124 N CA 0.732 53.760 53.050 -0.037 0.000 0.852 124 N CB -0.377 38.081 38.487 -0.047 0.000 1.003 124 N HN -0.039 nan 8.380 nan 0.000 0.424 125 V N 1.366 121.264 119.914 -0.028 0.000 2.261 125 V HA -0.224 3.896 4.120 0.000 0.000 0.246 125 V C 1.459 177.541 176.094 -0.020 0.000 1.047 125 V CA 1.820 64.106 62.300 -0.023 0.000 1.015 125 V CB -0.541 31.269 31.823 -0.022 0.000 0.642 125 V HN 0.226 nan 8.190 nan 0.000 0.446 126 D N 0.413 120.801 120.400 -0.019 0.000 2.178 126 D HA -0.108 4.532 4.640 0.000 0.000 0.201 126 D C 2.070 178.360 176.300 -0.016 0.000 0.980 126 D CA 1.459 55.449 54.000 -0.017 0.000 0.842 126 D CB -0.364 40.427 40.800 -0.015 0.000 0.948 126 D HN 0.453 nan 8.370 nan 0.000 0.472 127 A N -0.384 122.425 122.820 -0.019 0.000 2.172 127 A HA 0.276 4.596 4.320 0.000 0.000 0.216 127 A C 1.838 179.412 177.584 -0.018 0.000 1.154 127 A CA 1.482 53.507 52.037 -0.019 0.000 0.701 127 A CB -0.352 18.634 19.000 -0.023 0.000 0.789 127 A HN 0.314 nan 8.150 nan 0.000 0.465 128 G N -0.983 107.806 108.800 -0.017 0.000 2.144 128 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 128 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 128 G C -0.065 174.825 174.900 -0.016 0.000 0.988 128 G CA 0.258 45.349 45.100 -0.015 0.000 0.659 128 G HN 0.747 nan 8.290 nan 0.000 0.522 129 E N 0.778 120.966 120.200 -0.020 0.000 2.415 129 E HA 0.329 4.679 4.350 0.000 0.000 0.263 129 E C 0.148 176.740 176.600 -0.015 0.000 0.995 129 E CA -0.069 56.318 56.400 -0.021 0.000 0.915 129 E CB 0.308 29.991 29.700 -0.029 0.000 0.951 129 E HN 0.247 nan 8.360 nan 0.000 0.449 130 R N 2.328 122.824 120.500 -0.008 0.000 2.561 130 R HA 0.388 4.728 4.340 0.000 0.000 0.297 130 R C -0.775 175.531 176.300 0.010 0.000 0.969 130 R CA -0.785 55.315 56.100 -0.000 0.000 0.879 130 R CB 1.867 32.169 30.300 0.004 0.000 1.178 130 R HN 0.566 nan 8.270 nan 0.000 0.445 131 A N 3.240 126.067 122.820 0.011 0.000 2.477 131 A HA 0.240 4.560 4.320 0.000 0.000 0.246 131 A C -0.003 177.613 177.584 0.053 0.000 1.078 131 A CA 0.195 52.248 52.037 0.027 0.000 0.770 131 A CB 0.286 19.295 19.000 0.015 0.000 1.011 131 A HN 0.602 nan 8.150 nan 0.000 0.494 132 K N 0.439 120.901 120.400 0.103 0.000 2.245 132 K HA 0.588 4.908 4.320 0.000 0.000 0.234 132 K C -0.257 176.403 176.600 0.101 0.000 1.021 132 K CA -0.597 55.781 56.287 0.151 0.000 0.898 132 K CB 1.302 33.987 32.500 0.307 0.000 1.163 132 K HN 0.890 nan 8.250 nan 0.000 0.459 133 Q N -0.495 119.237 119.800 -0.113 0.000 2.462 133 Q HA 0.611 4.951 4.340 0.000 0.000 0.285 133 Q C -1.353 174.004 176.000 -1.072 0.000 1.035 133 Q CA -1.294 54.273 55.803 -0.394 0.000 0.799 133 Q CB 1.507 30.219 28.738 -0.043 0.000 1.452 133 Q HN 0.595 nan 8.270 nan 0.000 0.404 134 A N 1.443 123.588 122.820 -1.125 0.000 2.587 134 A HA 0.157 4.477 4.320 0.000 0.000 0.235 134 A C -0.007 177.325 177.584 -0.420 0.000 1.044 134 A CA -0.282 51.219 52.037 -0.894 0.000 0.754 134 A CB -0.132 18.651 19.000 -0.361 0.000 0.968 134 A HN 0.650 nan 8.150 nan 0.000 0.509 135 L N 2.768 123.877 121.223 -0.190 0.000 2.559 135 L HA 0.362 4.702 4.340 0.000 0.000 0.274 135 L C 0.877 177.845 176.870 0.164 0.000 1.205 135 L CA 0.814 55.671 54.840 0.029 0.000 0.907 135 L CB -0.039 42.065 42.059 0.075 0.000 1.153 135 L HN 0.884 nan 8.230 nan 0.000 0.490 136 A N 5.574 128.471 122.820 0.128 0.000 2.488 136 A HA 0.202 4.522 4.320 0.000 0.000 0.249 136 A C -0.519 177.214 177.584 0.248 0.000 1.083 136 A CA -0.113 51.990 52.037 0.110 0.000 0.768 136 A CB -0.421 18.610 19.000 0.052 0.000 1.017 136 A HN 0.696 nan 8.150 nan 0.000 0.496 137 F N 2.687 122.567 119.950 -0.116 0.000 2.325 137 F HA 0.431 4.958 4.527 -0.000 0.000 0.369 137 F C 0.199 175.929 175.800 -0.115 0.000 1.095 137 F CA -0.284 57.499 58.000 -0.363 0.000 1.082 137 F CB 0.696 39.313 39.000 -0.638 0.000 1.289 137 F HN 0.763 nan 8.300 nan 0.000 0.462 138 E N 2.928 122.908 120.200 -0.368 0.000 2.405 138 E HA 0.315 4.665 4.350 0.000 0.000 0.249 138 E C 0.575 176.862 176.600 -0.520 0.000 1.028 138 E CA -0.959 55.327 56.400 -0.190 0.000 0.897 138 E CB 0.988 30.660 29.700 -0.047 0.000 1.262 138 E HN 0.484 nan 8.360 nan 0.000 0.442 139 R N 0.544 120.840 120.500 -0.339 0.000 2.091 139 R HA -0.154 4.186 4.340 0.000 0.000 0.238 139 R C 2.063 178.200 176.300 -0.272 0.000 1.136 139 R CA 2.780 58.655 56.100 -0.376 0.000 0.959 139 R CB -1.106 29.146 30.300 -0.080 0.000 0.856 139 R HN 0.747 nan 8.270 nan 0.000 0.437 140 T N -1.626 112.814 114.554 -0.190 0.000 2.788 140 T HA -0.114 4.236 4.350 0.000 0.000 0.268 140 T C 1.365 175.956 174.700 -0.182 0.000 1.044 140 T CA 1.476 63.494 62.100 -0.137 0.000 1.139 140 T CB -0.399 68.434 68.868 -0.058 0.000 0.867 140 T HN 0.225 nan 8.240 nan 0.000 0.454 141 D N 0.526 120.742 120.400 -0.307 0.000 2.097 141 D HA -0.021 4.619 4.640 0.000 0.000 0.197 141 D C 1.732 177.720 176.300 -0.520 0.000 0.984 141 D CA 0.846 54.606 54.000 -0.400 0.000 0.826 141 D CB -0.451 39.897 40.800 -0.754 0.000 0.973 141 D HN 0.381 nan 8.370 nan 0.000 0.460 142 F N 2.465 121.845 119.950 -0.949 0.000 2.102 142 F HA -0.169 4.358 4.527 0.000 0.000 0.298 142 F C 1.751 177.392 175.800 -0.265 0.000 1.105 142 F CA 1.276 58.931 58.000 -0.575 0.000 1.239 142 F CB -0.290 38.298 39.000 -0.686 0.000 0.991 142 F HN -0.226 nan 8.300 nan 0.000 0.474 143 D N -0.076 120.093 120.400 -0.385 0.000 2.117 143 D HA -0.228 4.412 4.640 0.000 0.000 0.197 143 D C 2.263 178.421 176.300 -0.237 0.000 0.987 143 D CA 1.470 55.259 54.000 -0.351 0.000 0.829 143 D CB -0.575 40.096 40.800 -0.215 0.000 0.961 143 D HN 0.487 nan 8.370 nan 0.000 0.460 144 Q N 0.540 120.245 119.800 -0.158 0.000 2.020 144 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 144 Q C 2.143 178.111 176.000 -0.052 0.000 0.982 144 Q CA 1.340 57.094 55.803 -0.081 0.000 0.838 144 Q CB 0.043 28.765 28.738 -0.027 0.000 0.899 144 Q HN 0.085 nan 8.270 nan 0.000 0.423 145 V N 1.279 121.187 119.914 -0.011 0.000 2.287 145 V HA -0.309 3.811 4.120 0.000 0.000 0.248 145 V C 2.497 178.576 176.094 -0.025 0.000 1.053 145 V CA 2.260 64.595 62.300 0.058 0.000 1.027 145 V CB -0.701 31.250 31.823 0.213 0.000 0.646 145 V HN 0.370 nan 8.190 nan 0.000 0.447 146 R N -0.375 120.032 120.500 -0.154 0.000 2.073 146 R HA -0.153 4.187 4.340 0.000 0.000 0.234 146 R C 2.720 178.948 176.300 -0.119 0.000 1.134 146 R CA 1.705 57.691 56.100 -0.190 0.000 0.952 146 R CB -0.693 29.370 30.300 -0.395 0.000 0.850 146 R HN 0.445 nan 8.270 nan 0.000 0.433 147 S N 0.926 116.552 115.700 -0.124 0.000 2.374 147 S HA -0.097 4.373 4.470 0.000 0.000 0.227 147 S C 1.939 176.509 174.600 -0.050 0.000 1.037 147 S CA 1.151 59.302 58.200 -0.082 0.000 1.024 147 S CB -0.134 63.016 63.200 -0.082 0.000 0.861 147 S HN 0.205 nan 8.310 nan 0.000 0.456 148 L N 0.122 121.322 121.223 -0.039 0.000 2.141 148 L HA 0.012 4.352 4.340 0.000 0.000 0.209 148 L C 2.010 178.876 176.870 -0.007 0.000 1.094 148 L CA 0.798 55.626 54.840 -0.020 0.000 0.763 148 L CB -0.214 41.839 42.059 -0.011 0.000 0.908 148 L HN 0.363 nan 8.230 nan 0.000 0.437 149 M N -1.130 118.468 119.600 -0.003 0.000 2.331 149 M HA 0.029 4.509 4.480 0.000 0.000 0.266 149 M C 1.899 178.206 176.300 0.012 0.000 1.055 149 M CA 0.424 55.732 55.300 0.013 0.000 1.048 149 M CB -0.053 32.567 32.600 0.032 0.000 1.460 149 M HN 0.273 nan 8.290 nan 0.000 0.519 150 E N -0.027 120.170 120.200 -0.005 0.000 2.338 150 E HA -0.128 4.222 4.350 0.000 0.000 0.197 150 E C 0.831 177.437 176.600 0.009 0.000 1.007 150 E CA 0.903 57.303 56.400 -0.001 0.000 0.849 150 E CB -0.299 29.387 29.700 -0.023 0.000 0.774 150 E HN 0.434 nan 8.360 nan 0.000 0.506 151 N N 0.997 119.702 118.700 0.008 0.000 2.412 151 N HA -0.033 4.707 4.740 0.000 0.000 0.184 151 N C 0.243 175.765 175.510 0.020 0.000 1.101 151 N CA 0.236 53.292 53.050 0.011 0.000 0.881 151 N CB 0.514 39.004 38.487 0.005 0.000 0.969 151 N HN 0.031 nan 8.380 nan 0.000 0.459 152 S N 0.966 116.682 115.700 0.026 0.000 2.549 152 S HA 0.058 4.528 4.470 0.000 0.000 0.279 152 S C 0.506 175.134 174.600 0.046 0.000 1.321 152 S CA -0.310 57.911 58.200 0.035 0.000 1.054 152 S CB 0.775 63.999 63.200 0.039 0.000 0.899 152 S HN 0.089 nan 8.310 nan 0.000 0.497 153 D N 3.358 123.786 120.400 0.046 0.000 2.369 153 D HA 0.091 4.731 4.640 0.000 0.000 0.211 153 D C 0.129 176.469 176.300 0.066 0.000 1.077 153 D CA 0.042 54.075 54.000 0.053 0.000 0.842 153 D CB 0.316 41.140 40.800 0.040 0.000 0.947 153 D HN 0.494 nan 8.370 nan 0.000 0.509 154 R N 0.491 121.032 120.500 0.068 0.000 2.491 154 R HA 0.095 4.435 4.340 0.000 0.000 0.283 154 R C 1.212 177.583 176.300 0.118 0.000 1.072 154 R CA -0.364 55.783 56.100 0.079 0.000 1.048 154 R CB 1.182 31.520 30.300 0.065 0.000 0.983 154 R HN 0.022 nan 8.270 nan 0.000 0.450 155 C N 2.401 121.787 119.300 0.143 0.000 2.385 155 C HA -0.183 4.277 4.460 0.000 0.000 0.275 155 C C 2.617 177.757 174.990 0.250 0.000 1.207 155 C CA 1.166 60.327 59.018 0.239 0.000 1.760 155 C CB -0.503 27.371 27.740 0.223 0.000 2.051 155 C HN 0.751 nan 8.230 nan 0.000 0.467 156 Q N 0.141 120.029 119.800 0.146 0.000 2.062 156 Q HA -0.206 4.134 4.340 0.000 0.000 0.209 156 Q C 1.823 177.844 176.000 0.036 0.000 0.996 156 Q CA 2.213 58.057 55.803 0.068 0.000 0.859 156 Q CB -0.618 28.147 28.738 0.045 0.000 0.920 156 Q HN 0.715 nan 8.270 nan 0.000 0.415 157 D N 0.004 120.441 120.400 0.061 0.000 2.123 157 D HA -0.063 4.577 4.640 0.000 0.000 0.200 157 D C 2.086 178.427 176.300 0.070 0.000 0.976 157 D CA 0.629 54.660 54.000 0.052 0.000 0.831 157 D CB -0.215 40.618 40.800 0.056 0.000 0.974 157 D HN 0.263 nan 8.370 nan 0.000 0.469 158 I N 0.856 121.500 120.570 0.123 0.000 2.179 158 I HA -0.249 3.921 4.170 0.000 0.000 0.242 158 I C 2.709 178.926 176.117 0.166 0.000 1.088 158 I CA 0.878 62.289 61.300 0.184 0.000 1.357 158 I CB -0.216 37.942 38.000 0.263 0.000 1.051 158 I HN -0.064 nan 8.210 nan 0.000 0.409 159 R N 1.210 121.737 120.500 0.044 0.000 2.080 159 R HA -0.214 4.126 4.340 0.000 0.000 0.236 159 R C 2.098 178.258 176.300 -0.233 0.000 1.137 159 R CA 2.154 57.954 56.100 -0.500 0.000 0.943 159 R CB -0.238 29.504 30.300 -0.930 0.000 0.846 159 R HN 0.351 nan 8.270 nan 0.000 0.431 160 N N 0.651 119.267 118.700 -0.140 0.000 2.166 160 N HA -0.160 4.580 4.740 0.000 0.000 0.186 160 N C 1.608 177.110 175.510 -0.014 0.000 1.019 160 N CA 0.843 53.835 53.050 -0.097 0.000 0.856 160 N CB -0.313 38.130 38.487 -0.072 0.000 0.993 160 N HN 0.139 nan 8.380 nan 0.000 0.426 161 L N 0.904 122.151 121.223 0.039 0.000 2.056 161 L HA 0.017 4.357 4.340 0.000 0.000 0.207 161 L C 2.126 179.079 176.870 0.137 0.000 1.078 161 L CA 1.206 56.108 54.840 0.104 0.000 0.749 161 L CB -1.063 41.063 42.059 0.112 0.000 0.901 161 L HN 0.119 nan 8.230 nan 0.000 0.433 162 A N -1.313 121.595 122.820 0.146 0.000 1.898 162 A HA -0.262 4.058 4.320 0.000 0.000 0.216 162 A C 2.261 179.973 177.584 0.212 0.000 1.181 162 A CA 1.619 53.788 52.037 0.221 0.000 0.620 162 A CB -1.005 18.165 19.000 0.282 0.000 0.819 162 A HN 0.434 nan 8.150 nan 0.000 0.442 163 F N 0.913 120.798 119.950 -0.109 0.000 2.069 163 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 163 F C 1.861 177.431 175.800 -0.382 0.000 1.113 163 F CA 1.904 59.595 58.000 -0.515 0.000 1.214 163 F CB -0.460 37.972 39.000 -0.947 0.000 0.978 163 F HN 0.143 nan 8.300 nan 0.000 0.474 164 L N 0.066 120.932 121.223 -0.595 0.000 2.083 164 L HA -0.123 4.217 4.340 0.000 0.000 0.209 164 L C 2.848 179.408 176.870 -0.516 0.000 1.083 164 L CA 1.272 55.676 54.840 -0.727 0.000 0.752 164 L CB -1.699 40.117 42.059 -0.405 0.000 0.899 164 L HN 0.371 nan 8.230 nan 0.000 0.433 165 G N 0.498 109.159 108.800 -0.231 0.000 2.446 165 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 165 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 165 G C 1.599 176.363 174.900 -0.228 0.000 1.168 165 G CA 0.802 45.753 45.100 -0.248 0.000 0.771 165 G HN 0.271 nan 8.290 nan 0.000 0.551 166 I N 1.359 121.834 120.570 -0.160 0.000 2.179 166 I HA -0.194 3.976 4.170 0.000 0.000 0.242 166 I C 3.333 179.306 176.117 -0.240 0.000 1.088 166 I CA 0.964 62.194 61.300 -0.117 0.000 1.357 166 I CB -0.290 37.736 38.000 0.044 0.000 1.051 166 I HN 0.263 nan 8.210 nan 0.000 0.409 167 A N 0.337 122.883 122.820 -0.457 0.000 1.865 167 A HA -0.310 4.010 4.320 0.000 0.000 0.217 167 A C 2.309 179.751 177.584 -0.237 0.000 1.191 167 A CA 1.907 53.695 52.037 -0.415 0.000 0.623 167 A CB -1.181 17.414 19.000 -0.675 0.000 0.826 167 A HN 0.518 nan 8.150 nan 0.000 0.444 168 Y N 0.637 120.727 120.300 -0.350 0.000 2.145 168 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 168 Y C 2.279 178.048 175.900 -0.219 0.000 1.145 168 Y CA 2.101 60.043 58.100 -0.264 0.000 1.148 168 Y CB -0.590 37.632 38.460 -0.397 0.000 0.981 168 Y HN 0.494 nan 8.280 nan 0.000 0.507 169 N N -1.380 117.180 118.700 -0.233 0.000 2.120 169 N HA -0.188 4.552 4.740 0.000 0.000 0.188 169 N C 1.520 176.911 175.510 -0.198 0.000 1.024 169 N CA 1.949 54.887 53.050 -0.186 0.000 0.852 169 N CB -0.130 38.320 38.487 -0.062 0.000 1.003 169 N HN 0.543 nan 8.380 nan 0.000 0.424 170 T N -2.562 111.884 114.554 -0.180 0.000 3.014 170 T HA 0.169 4.519 4.350 0.000 0.000 0.250 170 T C 0.955 175.544 174.700 -0.185 0.000 1.060 170 T CA 0.030 62.042 62.100 -0.146 0.000 1.040 170 T CB 0.167 68.977 68.868 -0.098 0.000 0.971 170 T HN 0.138 nan 8.240 nan 0.000 0.497 171 L N -0.175 120.913 121.223 -0.226 0.000 4.367 171 L HA -0.136 4.204 4.340 0.000 0.000 0.424 171 L C 0.227 176.947 176.870 -0.251 0.000 1.152 171 L CA 0.382 55.071 54.840 -0.251 0.000 0.974 171 L CB -2.253 39.641 42.059 -0.275 0.000 2.012 171 L HN 0.449 nan 8.230 nan 0.000 0.922 172 L N -0.076 121.038 121.223 -0.181 0.000 2.461 172 L HA 0.148 4.488 4.340 0.000 0.000 0.272 172 L C 1.353 178.152 176.870 -0.119 0.000 1.197 172 L CA -0.057 54.701 54.840 -0.137 0.000 0.836 172 L CB 0.294 42.314 42.059 -0.066 0.000 1.105 172 L HN 0.143 nan 8.230 nan 0.000 0.477 173 R N 2.130 122.575 120.500 -0.093 0.000 2.641 173 R HA 0.090 4.430 4.340 0.000 0.000 0.269 173 R C 1.547 177.882 176.300 0.058 0.000 1.074 173 R CA -0.231 55.853 56.100 -0.027 0.000 1.133 173 R CB 0.515 30.826 30.300 0.018 0.000 1.029 173 R HN 0.664 nan 8.270 nan 0.000 0.488 174 I N -0.464 120.179 120.570 0.122 0.000 2.194 174 I HA -0.281 3.889 4.170 0.000 0.000 0.246 174 I C 1.936 178.116 176.117 0.106 0.000 1.093 174 I CA 1.966 63.365 61.300 0.165 0.000 1.355 174 I CB -0.606 37.504 38.000 0.184 0.000 1.046 174 I HN 0.623 nan 8.210 nan 0.000 0.413 175 A N 1.093 123.965 122.820 0.087 0.000 1.972 175 A HA -0.187 4.133 4.320 0.000 0.000 0.219 175 A C 2.224 179.853 177.584 0.075 0.000 1.169 175 A CA 1.884 53.966 52.037 0.075 0.000 0.635 175 A CB -0.680 18.376 19.000 0.093 0.000 0.810 175 A HN 0.660 nan 8.150 nan 0.000 0.446 176 E N -0.296 119.947 120.200 0.072 0.000 2.106 176 E HA -0.106 4.244 4.350 0.000 0.000 0.192 176 E C 1.847 178.509 176.600 0.103 0.000 0.984 176 E CA 1.109 57.549 56.400 0.067 0.000 0.806 176 E CB -0.261 29.456 29.700 0.027 0.000 0.750 176 E HN 0.711 nan 8.360 nan 0.000 0.458 177 I N 1.283 121.928 120.570 0.125 0.000 2.252 177 I HA -0.233 3.937 4.170 0.000 0.000 0.245 177 I C 2.579 178.840 176.117 0.240 0.000 1.102 177 I CA 0.865 62.286 61.300 0.203 0.000 1.385 177 I CB -0.364 37.780 38.000 0.240 0.000 1.064 177 I HN 0.061 nan 8.210 nan 0.000 0.414 178 A N 0.587 123.489 122.820 0.136 0.000 2.024 178 A HA -0.199 4.121 4.320 0.000 0.000 0.220 178 A C 2.368 179.973 177.584 0.034 0.000 1.164 178 A CA 1.520 53.592 52.037 0.058 0.000 0.643 178 A CB -0.548 18.432 19.000 -0.034 0.000 0.806 178 A HN 0.349 nan 8.150 nan 0.000 0.451 179 R N -0.936 119.636 120.500 0.121 0.000 2.276 179 R HA 0.243 4.583 4.340 0.000 0.000 0.196 179 R C -0.192 176.330 176.300 0.371 0.000 0.961 179 R CA -0.207 56.037 56.100 0.240 0.000 1.024 179 R CB -0.121 30.285 30.300 0.178 0.000 0.940 179 R HN 0.487 nan 8.270 nan 0.000 0.480 180 I N 2.215 122.965 120.570 0.299 0.000 2.752 180 I HA -0.096 4.074 4.170 0.000 0.000 0.289 180 I C 0.493 176.772 176.117 0.270 0.000 1.197 180 I CA 0.792 62.238 61.300 0.244 0.000 1.432 180 I CB 0.315 38.445 38.000 0.216 0.000 1.359 180 I HN -0.018 nan 8.210 nan 0.000 0.571 181 R N 4.047 124.627 120.500 0.133 0.000 2.720 181 R HA 0.364 4.704 4.340 0.000 0.000 0.272 181 R C 0.933 177.240 176.300 0.012 0.000 0.991 181 R CA -0.897 55.212 56.100 0.015 0.000 1.010 181 R CB 1.666 31.895 30.300 -0.118 0.000 1.141 181 R HN 0.388 nan 8.270 nan 0.000 0.494 182 V N 2.197 122.098 119.914 -0.021 0.000 2.324 182 V HA -0.325 3.795 4.120 0.000 0.000 0.250 182 V C 2.098 178.181 176.094 -0.019 0.000 1.060 182 V CA 2.278 64.564 62.300 -0.024 0.000 1.042 182 V CB -0.629 31.167 31.823 -0.045 0.000 0.650 182 V HN 0.778 nan 8.190 nan 0.000 0.450 183 K N -0.100 120.283 120.400 -0.029 0.000 2.442 183 K HA -0.169 4.151 4.320 0.000 0.000 0.198 183 K C 1.211 177.811 176.600 -0.000 0.000 1.044 183 K CA 1.685 57.958 56.287 -0.023 0.000 0.948 183 K CB -0.319 32.159 32.500 -0.037 0.000 0.762 183 K HN 0.366 nan 8.250 nan 0.000 0.472 184 D N 1.113 121.531 120.400 0.029 0.000 2.317 184 D HA 0.046 4.686 4.640 0.000 0.000 0.211 184 D C 0.454 176.798 176.300 0.074 0.000 0.966 184 D CA 0.593 54.641 54.000 0.079 0.000 0.876 184 D CB 0.037 40.901 40.800 0.107 0.000 0.927 184 D HN 0.314 nan 8.370 nan 0.000 0.519 185 I N 1.017 121.611 120.570 0.040 0.000 2.342 185 I HA 0.109 4.279 4.170 0.000 0.000 0.291 185 I C 0.618 176.747 176.117 0.020 0.000 1.010 185 I CA -0.328 60.993 61.300 0.035 0.000 1.308 185 I CB 1.310 39.324 38.000 0.023 0.000 1.400 185 I HN -0.186 nan 8.210 nan 0.000 0.488 186 S N 6.101 121.815 115.700 0.024 0.000 2.667 186 S HA 0.693 5.163 4.470 0.000 0.000 0.292 186 S C -0.658 173.951 174.600 0.016 0.000 1.126 186 S CA -1.043 57.164 58.200 0.012 0.000 0.881 186 S CB 2.238 65.442 63.200 0.007 0.000 1.132 186 S HN 0.634 nan 8.310 nan 0.000 0.492 187 R N 0.534 121.041 120.500 0.010 0.000 2.532 187 R HA 0.598 4.938 4.340 0.000 0.000 0.295 187 R C -0.148 176.160 176.300 0.013 0.000 0.968 187 R CA -0.310 55.798 56.100 0.013 0.000 0.916 187 R CB 1.483 31.788 30.300 0.009 0.000 1.124 187 R HN 0.961 nan 8.270 nan 0.000 0.463 188 T N -0.740 113.823 114.554 0.016 0.000 2.902 188 T HA 0.152 4.502 4.350 0.000 0.000 0.280 188 T C 0.649 175.356 174.700 0.012 0.000 0.992 188 T CA -0.856 61.253 62.100 0.015 0.000 1.015 188 T CB 1.204 70.083 68.868 0.018 0.000 1.044 188 T HN 0.504 nan 8.240 nan 0.000 0.520 189 D N 1.402 121.808 120.400 0.011 0.000 2.265 189 D HA -0.042 4.598 4.640 0.000 0.000 0.208 189 D C 2.014 178.320 176.300 0.011 0.000 0.977 189 D CA 1.290 55.295 54.000 0.009 0.000 0.871 189 D CB -0.444 40.361 40.800 0.008 0.000 0.925 189 D HN 0.862 nan 8.370 nan 0.000 0.485 190 G N -0.469 108.339 108.800 0.013 0.000 2.813 190 G HA2 0.190 4.150 3.960 0.000 0.000 0.209 190 G HA3 0.190 4.150 3.960 0.000 0.000 0.209 190 G C 1.281 176.191 174.900 0.017 0.000 1.150 190 G CA 0.591 45.700 45.100 0.015 0.000 0.785 190 G HN 0.420 nan 8.290 nan 0.000 0.535 191 G N -0.540 108.271 108.800 0.017 0.000 2.176 191 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 191 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 191 G C 0.550 175.465 174.900 0.024 0.000 0.986 191 G CA 0.008 45.119 45.100 0.019 0.000 0.643 191 G HN 0.624 nan 8.290 nan 0.000 0.522 192 R N -0.144 120.372 120.500 0.026 0.000 2.531 192 R HA 0.659 4.999 4.340 0.000 0.000 0.273 192 R C 0.870 177.189 176.300 0.031 0.000 1.070 192 R CA -0.444 55.675 56.100 0.032 0.000 1.112 192 R CB 0.544 30.863 30.300 0.032 0.000 1.049 192 R HN 0.289 nan 8.270 nan 0.000 0.508 193 M N 2.205 121.828 119.600 0.037 0.000 2.242 193 M HA 0.254 4.734 4.480 0.000 0.000 0.344 193 M C -0.431 175.891 176.300 0.037 0.000 1.140 193 M CA 0.118 55.440 55.300 0.037 0.000 1.160 193 M CB 0.784 33.410 32.600 0.044 0.000 1.491 193 M HN 0.278 nan 8.290 nan 0.000 0.459 194 L N 4.574 125.820 121.223 0.038 0.000 2.406 194 L HA 0.544 4.884 4.340 0.000 0.000 0.272 194 L C -1.354 175.549 176.870 0.055 0.000 0.980 194 L CA -0.530 54.336 54.840 0.042 0.000 0.831 194 L CB 1.434 43.518 42.059 0.041 0.000 1.253 194 L HN 0.714 nan 8.230 nan 0.000 0.406 195 I N 4.378 124.981 120.570 0.054 0.000 2.307 195 I HA 0.219 4.389 4.170 0.000 0.000 0.289 195 I C 0.327 176.491 176.117 0.079 0.000 1.021 195 I CA -0.530 60.811 61.300 0.067 0.000 1.224 195 I CB 0.943 38.975 38.000 0.054 0.000 1.376 195 I HN 0.519 nan 8.210 nan 0.000 0.470 196 H N 7.409 126.488 119.070 0.015 0.000 2.848 196 H HA 0.258 4.814 4.556 0.000 0.000 0.341 196 H C -0.373 174.966 175.328 0.018 0.000 1.060 196 H CA -0.127 55.928 56.048 0.012 0.000 1.444 196 H CB 1.048 30.815 29.762 0.008 0.000 1.446 196 H HN 0.487 nan 8.280 nan 0.000 0.583 197 I N 5.542 125.826 120.570 -0.477 0.000 2.308 197 I HA 0.003 4.173 4.170 0.000 0.000 0.293 197 I C 1.611 177.559 176.117 -0.283 0.000 1.078 197 I CA 0.001 61.130 61.300 -0.284 0.000 1.292 197 I CB 1.115 38.984 38.000 -0.218 0.000 1.423 197 I HN 0.755 nan 8.210 nan 0.000 0.493 198 G N 6.311 115.089 108.800 -0.037 0.000 2.394 198 G HA2 -0.133 3.827 3.960 0.000 0.000 0.215 198 G HA3 -0.133 3.827 3.960 0.000 0.000 0.215 198 G C 0.913 175.836 174.900 0.037 0.000 1.165 198 G CA 0.106 45.249 45.100 0.072 0.000 0.784 198 G HN 0.571 nan 8.290 nan 0.000 0.535 199 R N 1.236 121.748 120.500 0.020 0.000 2.388 199 R HA 0.410 4.750 4.340 0.000 0.000 0.314 199 R C -0.314 175.982 176.300 -0.006 0.000 0.959 199 R CA -0.329 55.783 56.100 0.020 0.000 0.851 199 R CB 0.984 31.311 30.300 0.045 0.000 1.168 199 R HN 0.166 nan 8.270 nan 0.000 0.472 200 T N 0.900 115.443 114.554 -0.019 0.000 2.828 200 T HA 0.214 4.564 4.350 0.000 0.000 0.290 200 T C 1.665 176.357 174.700 -0.014 0.000 1.019 200 T CA -0.011 62.070 62.100 -0.032 0.000 1.031 200 T CB 1.364 70.209 68.868 -0.039 0.000 1.001 200 T HN 0.662 nan 8.240 nan 0.000 0.531 201 K N 0.670 121.056 120.400 -0.023 0.000 2.057 201 K HA 0.130 4.450 4.320 0.000 0.000 0.207 201 K C 1.519 178.120 176.600 0.002 0.000 1.049 201 K CA 1.671 57.952 56.287 -0.009 0.000 0.931 201 K CB -1.186 31.297 32.500 -0.029 0.000 0.714 201 K HN 1.164 nan 8.250 nan 0.000 0.440 202 T N -4.863 109.688 114.554 -0.006 0.000 2.838 202 T HA 0.476 4.826 4.350 0.000 0.000 0.292 202 T C 0.813 175.511 174.700 -0.002 0.000 1.113 202 T CA -0.135 61.966 62.100 0.001 0.000 1.008 202 T CB 1.141 70.011 68.868 0.003 0.000 1.259 202 T HN 0.117 nan 8.240 nan 0.000 0.520 203 L N 1.111 122.335 121.223 0.001 0.000 2.046 203 L HA 0.216 4.556 4.340 0.000 0.000 0.208 203 L C 0.629 177.499 176.870 -0.001 0.000 1.077 203 L CA 1.704 56.545 54.840 0.001 0.000 0.747 203 L CB -0.218 41.843 42.059 0.003 0.000 0.896 203 L HN 0.623 nan 8.230 nan 0.000 0.432 204 V N 0.938 120.852 119.914 -0.001 0.000 2.304 204 V HA 0.215 4.335 4.120 0.000 0.000 0.262 204 V C 0.398 176.488 176.094 -0.008 0.000 1.061 204 V CA -0.186 62.113 62.300 -0.002 0.000 0.872 204 V CB 0.284 32.108 31.823 0.002 0.000 1.077 204 V HN 0.305 nan 8.190 nan 0.000 0.480 205 S N 3.335 119.026 115.700 -0.016 0.000 2.416 205 S HA 0.073 4.543 4.470 0.000 0.000 0.302 205 S C 1.560 176.142 174.600 -0.030 0.000 1.120 205 S CA 0.237 58.419 58.200 -0.029 0.000 1.067 205 S CB 0.715 63.889 63.200 -0.042 0.000 1.057 205 S HN 0.958 nan 8.310 nan 0.000 0.518 206 T N 3.493 118.030 114.554 -0.029 0.000 2.962 206 T HA 0.007 4.357 4.350 0.000 0.000 0.270 206 T C 1.583 176.259 174.700 -0.040 0.000 1.088 206 T CA 1.205 63.292 62.100 -0.022 0.000 1.127 206 T CB -0.285 68.582 68.868 -0.002 0.000 0.883 206 T HN 0.658 nan 8.240 nan 0.000 0.493 207 A N 0.120 122.897 122.820 -0.073 0.000 2.238 207 A HA 0.584 4.904 4.320 0.000 0.000 0.208 207 A C 1.516 179.057 177.584 -0.071 0.000 1.177 207 A CA 0.750 52.731 52.037 -0.094 0.000 0.804 207 A CB -1.135 17.781 19.000 -0.140 0.000 0.823 207 A HN 1.318 nan 8.150 nan 0.000 0.482 208 G N -1.744 107.023 108.800 -0.055 0.000 2.660 208 G HA2 -0.055 3.905 3.960 0.000 0.000 0.215 208 G HA3 -0.055 3.905 3.960 0.000 0.000 0.215 208 G C 0.588 175.446 174.900 -0.070 0.000 1.345 208 G CA 0.349 45.420 45.100 -0.047 0.000 0.877 208 G HN 1.471 nan 8.290 nan 0.000 0.549 209 V N -3.217 116.655 119.914 -0.071 0.000 3.528 209 V HA 0.686 4.806 4.120 0.000 0.000 0.294 209 V C 0.435 176.409 176.094 -0.199 0.000 1.404 209 V CA 1.463 63.678 62.300 -0.142 0.000 1.065 209 V CB 0.309 32.089 31.823 -0.072 0.000 0.904 209 V HN 0.760 nan 8.190 nan 0.000 0.435 210 E N 0.397 120.542 120.200 -0.093 0.000 2.366 210 E HA 0.593 4.943 4.350 0.000 0.000 0.278 210 E C -1.420 175.159 176.600 -0.036 0.000 0.923 210 E CA -0.831 55.543 56.400 -0.043 0.000 0.761 210 E CB 2.168 31.882 29.700 0.023 0.000 1.231 210 E HN 0.084 nan 8.360 nan 0.000 0.443 211 K N 1.187 121.575 120.400 -0.021 0.000 2.502 211 K HA 0.567 4.887 4.320 0.000 0.000 0.254 211 K C -1.094 175.505 176.600 -0.001 0.000 0.947 211 K CA -0.679 55.595 56.287 -0.022 0.000 0.834 211 K CB 1.958 34.435 32.500 -0.038 0.000 1.112 211 K HN 0.559 nan 8.250 nan 0.000 0.427 212 A N 4.515 127.335 122.820 -0.000 0.000 2.363 212 A HA 0.540 4.860 4.320 0.000 0.000 0.270 212 A C -0.030 177.563 177.584 0.014 0.000 1.121 212 A CA -0.518 51.526 52.037 0.013 0.000 0.800 212 A CB 0.255 19.263 19.000 0.013 0.000 1.052 212 A HN 0.670 nan 8.150 nan 0.000 0.493 213 L N 2.294 123.534 121.223 0.028 0.000 2.343 213 L HA 0.396 4.736 4.340 0.000 0.000 0.275 213 L C 1.116 178.015 176.870 0.049 0.000 1.056 213 L CA -0.597 54.266 54.840 0.039 0.000 0.804 213 L CB 1.619 43.710 42.059 0.054 0.000 1.203 213 L HN 0.915 nan 8.230 nan 0.000 0.440 214 S N 1.655 117.394 115.700 0.064 0.000 2.589 214 S HA 0.184 4.654 4.470 0.000 0.000 0.265 214 S C 1.175 175.819 174.600 0.074 0.000 1.342 214 S CA -0.610 57.634 58.200 0.072 0.000 1.005 214 S CB 0.693 63.952 63.200 0.099 0.000 0.909 214 S HN 0.576 nan 8.310 nan 0.000 0.555 215 L N 1.406 122.668 121.223 0.064 0.000 2.042 215 L HA -0.040 4.300 4.340 0.000 0.000 0.210 215 L C 2.879 179.791 176.870 0.069 0.000 1.076 215 L CA 1.657 56.531 54.840 0.057 0.000 0.749 215 L CB -1.349 40.737 42.059 0.045 0.000 0.893 215 L HN 0.992 nan 8.230 nan 0.000 0.432 216 G N -0.706 108.144 108.800 0.083 0.000 2.402 216 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 216 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 216 G C 1.555 176.534 174.900 0.132 0.000 1.162 216 G CA 0.869 46.026 45.100 0.095 0.000 0.777 216 G HN 0.207 nan 8.290 nan 0.000 0.539 217 V N 0.850 120.862 119.914 0.163 0.000 2.548 217 V HA -0.120 4.000 4.120 0.000 0.000 0.249 217 V C 3.090 179.264 176.094 0.134 0.000 1.055 217 V CA 2.088 64.497 62.300 0.182 0.000 1.065 217 V CB -0.711 31.212 31.823 0.167 0.000 0.681 217 V HN 0.354 nan 8.190 nan 0.000 0.462 218 T N -0.227 114.389 114.554 0.103 0.000 2.665 218 T HA -0.310 4.040 4.350 0.000 0.000 0.268 218 T C 1.982 176.735 174.700 0.088 0.000 1.035 218 T CA 2.076 64.226 62.100 0.084 0.000 1.151 218 T CB -0.216 68.691 68.868 0.063 0.000 0.862 218 T HN 0.395 nan 8.240 nan 0.000 0.438 219 K N 0.383 120.834 120.400 0.085 0.000 2.097 219 K HA 0.022 4.342 4.320 0.000 0.000 0.206 219 K C 2.230 178.890 176.600 0.101 0.000 1.049 219 K CA 0.922 57.256 56.287 0.078 0.000 0.933 219 K CB -0.261 32.276 32.500 0.062 0.000 0.717 219 K HN 0.285 nan 8.250 nan 0.000 0.442 220 L N 0.144 121.443 121.223 0.126 0.000 2.046 220 L HA -0.207 4.133 4.340 0.000 0.000 0.208 220 L C 2.252 179.240 176.870 0.197 0.000 1.077 220 L CA 1.016 55.951 54.840 0.158 0.000 0.747 220 L CB -0.436 41.736 42.059 0.188 0.000 0.896 220 L HN 0.046 nan 8.230 nan 0.000 0.432 221 V N -0.345 119.680 119.914 0.185 0.000 2.358 221 V HA -0.235 3.885 4.120 0.000 0.000 0.246 221 V C 2.329 178.526 176.094 0.172 0.000 1.047 221 V CA 1.596 64.020 62.300 0.208 0.000 1.035 221 V CB -0.494 31.422 31.823 0.155 0.000 0.658 221 V HN 0.439 nan 8.190 nan 0.000 0.452 222 E N 0.038 120.304 120.200 0.110 0.000 2.058 222 E HA -0.278 4.072 4.350 0.000 0.000 0.194 222 E C 2.441 179.077 176.600 0.060 0.000 0.997 222 E CA 1.503 57.940 56.400 0.062 0.000 0.801 222 E CB -0.225 29.503 29.700 0.046 0.000 0.746 222 E HN 0.431 nan 8.360 nan 0.000 0.450 223 R N 0.507 121.067 120.500 0.099 0.000 2.083 223 R HA -0.180 4.160 4.340 0.000 0.000 0.237 223 R C 2.264 178.650 176.300 0.143 0.000 1.137 223 R CA 1.815 57.979 56.100 0.106 0.000 0.951 223 R CB -0.365 30.010 30.300 0.125 0.000 0.851 223 R HN 0.458 nan 8.270 nan 0.000 0.434 224 W N 1.005 122.326 121.300 0.035 0.000 2.358 224 W HA -0.210 4.450 4.660 -0.000 0.000 0.303 224 W C 1.469 177.985 176.519 -0.004 0.000 1.208 224 W CA 1.163 58.527 57.345 0.033 0.000 1.274 224 W CB -0.288 29.206 29.460 0.057 0.000 1.138 224 W HN 0.113 nan 8.180 nan 0.000 0.515 225 I N 1.885 122.279 120.570 -0.293 0.000 2.208 225 I HA -0.370 3.800 4.170 0.000 0.000 0.245 225 I C 2.880 178.790 176.117 -0.344 0.000 1.097 225 I CA 2.094 63.141 61.300 -0.423 0.000 1.363 225 I CB -0.579 37.311 38.000 -0.183 0.000 1.051 225 I HN 0.029 nan 8.210 nan 0.000 0.413 226 S N 0.387 115.971 115.700 -0.194 0.000 2.414 226 S HA -0.099 4.371 4.470 0.000 0.000 0.227 226 S C 2.029 176.536 174.600 -0.154 0.000 1.022 226 S CA 0.914 59.030 58.200 -0.141 0.000 0.958 226 S CB -0.781 62.378 63.200 -0.068 0.000 0.797 226 S HN 0.378 nan 8.310 nan 0.000 0.493 227 V N 1.385 121.205 119.914 -0.156 0.000 2.591 227 V HA 0.017 4.137 4.120 0.000 0.000 0.249 227 V C 2.544 178.496 176.094 -0.237 0.000 1.053 227 V CA 1.616 63.842 62.300 -0.123 0.000 1.068 227 V CB -1.234 30.590 31.823 0.001 0.000 0.689 227 V HN 0.690 nan 8.190 nan 0.000 0.462 228 S N 0.544 115.919 115.700 -0.543 0.000 2.395 228 S HA 0.277 4.747 4.470 0.000 0.000 0.225 228 S C 1.999 176.368 174.600 -0.386 0.000 1.027 228 S CA 1.105 58.898 58.200 -0.679 0.000 0.965 228 S CB -0.230 61.992 63.200 -1.629 0.000 0.812 228 S HN 1.838 nan 8.310 nan 0.000 0.482 229 G N 0.769 109.362 108.800 -0.344 0.000 2.179 229 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 229 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 229 G C 0.943 175.721 174.900 -0.202 0.000 0.977 229 G CA 0.707 45.677 45.100 -0.216 0.000 0.641 229 G HN 1.428 nan 8.290 nan 0.000 0.533 230 V N -2.034 117.709 119.914 -0.284 0.000 2.568 230 V HA 0.149 4.269 4.120 0.000 0.000 0.253 230 V C 2.717 178.735 176.094 -0.126 0.000 1.072 230 V CA 2.384 64.576 62.300 -0.180 0.000 1.084 230 V CB -1.020 30.700 31.823 -0.172 0.000 0.676 230 V HN 1.540 nan 8.190 nan 0.000 0.469 231 A N 0.054 122.789 122.820 -0.141 0.000 2.206 231 A HA -0.035 4.285 4.320 0.000 0.000 0.211 231 A C 1.694 179.231 177.584 -0.077 0.000 1.158 231 A CA 1.025 53.003 52.037 -0.098 0.000 0.761 231 A CB -0.658 18.284 19.000 -0.097 0.000 0.801 231 A HN 0.548 nan 8.150 nan 0.000 0.473 232 D N 0.481 120.834 120.400 -0.079 0.000 2.190 232 D HA -0.092 4.548 4.640 0.000 0.000 0.200 232 D C 0.189 176.460 176.300 -0.049 0.000 0.992 232 D CA 1.401 55.365 54.000 -0.060 0.000 0.854 232 D CB 0.032 40.798 40.800 -0.058 0.000 0.936 232 D HN 0.446 nan 8.370 nan 0.000 0.462 233 D N -1.794 118.575 120.400 -0.051 0.000 2.549 233 D HA 0.183 4.823 4.640 0.000 0.000 0.251 233 D C -2.105 174.161 176.300 -0.057 0.000 1.153 233 D CA -2.317 51.654 54.000 -0.048 0.000 0.861 233 D CB 2.145 42.920 40.800 -0.042 0.000 1.207 233 D HN -0.250 nan 8.370 nan 0.000 0.543 234 P HA -0.066 nan 4.420 nan 0.000 0.221 234 P C 0.704 177.957 177.300 -0.077 0.000 1.145 234 P CA 0.773 63.839 63.100 -0.058 0.000 0.795 234 P CB 0.317 31.987 31.700 -0.049 0.000 0.775 235 N N -1.253 117.392 118.700 -0.090 0.000 2.467 235 N HA -0.009 4.731 4.740 0.000 0.000 0.184 235 N C 0.280 175.666 175.510 -0.208 0.000 1.106 235 N CA 0.403 53.369 53.050 -0.140 0.000 0.892 235 N CB -0.534 37.882 38.487 -0.117 0.000 0.969 235 N HN 0.181 nan 8.380 nan 0.000 0.454 236 N N 1.283 119.903 118.700 -0.133 0.000 2.458 236 N HA -0.033 4.707 4.740 0.000 0.000 0.258 236 N C -0.216 175.222 175.510 -0.119 0.000 1.219 236 N CA 0.246 53.236 53.050 -0.100 0.000 0.902 236 N CB 0.187 38.658 38.487 -0.027 0.000 1.076 236 N HN 0.121 nan 8.380 nan 0.000 0.455 237 Y N 1.284 121.615 120.300 0.052 0.000 2.702 237 Y HA -0.107 4.443 4.550 0.000 0.000 0.336 237 Y C 1.659 177.605 175.900 0.078 0.000 1.235 237 Y CA -0.337 57.809 58.100 0.078 0.000 1.492 237 Y CB 0.475 38.999 38.460 0.107 0.000 1.308 237 Y HN 0.459 nan 8.280 nan 0.000 0.589 238 L N 2.902 124.253 121.223 0.212 0.000 2.012 238 L HA -0.085 4.255 4.340 0.000 0.000 0.210 238 L C -0.051 176.855 176.870 0.060 0.000 1.073 238 L CA 1.654 56.514 54.840 0.033 0.000 0.748 238 L CB -0.379 41.600 42.059 -0.132 0.000 0.891 238 L HN 0.429 nan 8.230 nan 0.000 0.431 239 F N -0.568 119.586 119.950 0.340 0.000 2.421 239 F HA 0.458 4.985 4.527 0.000 0.000 0.337 239 F C 0.503 176.436 175.800 0.222 0.000 1.105 239 F CA -0.606 57.533 58.000 0.233 0.000 1.049 239 F CB 0.966 39.963 39.000 -0.004 0.000 1.139 239 F HN 0.135 nan 8.300 nan 0.000 0.479 240 C N 1.425 121.001 119.300 0.461 0.000 3.236 240 C HA 0.784 5.244 4.460 0.000 0.000 0.312 240 C C -0.399 174.726 174.990 0.225 0.000 1.374 240 C CA -1.574 57.626 59.018 0.303 0.000 1.455 240 C CB 1.759 29.683 27.740 0.307 0.000 1.834 240 C HN 1.000 nan 8.230 nan 0.000 0.460 241 R N 0.879 121.465 120.500 0.143 0.000 2.679 241 R HA 0.696 5.036 4.340 0.000 0.000 0.269 241 R C -1.264 175.122 176.300 0.144 0.000 1.076 241 R CA -0.299 55.859 56.100 0.097 0.000 1.160 241 R CB 0.233 30.565 30.300 0.053 0.000 1.054 241 R HN 0.617 nan 8.270 nan 0.000 0.507 242 V N 2.383 122.362 119.914 0.108 0.000 2.488 242 V HA 0.320 4.440 4.120 0.000 0.000 0.293 242 V C 0.142 176.280 176.094 0.075 0.000 1.027 242 V CA -0.830 61.545 62.300 0.125 0.000 0.862 242 V CB 1.410 33.328 31.823 0.158 0.000 1.008 242 V HN 0.734 nan 8.190 nan 0.000 0.428 243 R N 2.288 122.828 120.500 0.067 0.000 2.652 243 R HA 0.222 4.562 4.340 0.000 0.000 0.272 243 R C 1.472 177.798 176.300 0.043 0.000 1.162 243 R CA -0.356 55.772 56.100 0.046 0.000 1.199 243 R CB 0.779 31.103 30.300 0.041 0.000 1.166 243 R HN 0.807 nan 8.270 nan 0.000 0.597 244 K N 0.406 120.826 120.400 0.033 0.000 2.280 244 K HA -0.133 4.187 4.320 0.000 0.000 0.202 244 K C 0.913 177.532 176.600 0.032 0.000 1.047 244 K CA 1.779 58.084 56.287 0.030 0.000 0.942 244 K CB -0.194 32.320 32.500 0.023 0.000 0.739 244 K HN 0.474 nan 8.250 nan 0.000 0.457 245 N N 0.754 119.474 118.700 0.033 0.000 2.434 245 N HA 0.034 4.774 4.740 0.000 0.000 0.196 245 N C 0.908 176.442 175.510 0.039 0.000 1.183 245 N CA 0.634 53.703 53.050 0.032 0.000 0.849 245 N CB 0.149 38.652 38.487 0.027 0.000 0.992 245 N HN 0.464 nan 8.380 nan 0.000 0.460 246 G N -0.833 107.997 108.800 0.050 0.000 2.153 246 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 246 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 246 G C -0.417 174.527 174.900 0.074 0.000 0.994 246 G CA 0.444 45.583 45.100 0.065 0.000 0.698 246 G HN 0.329 nan 8.290 nan 0.000 0.521 247 V N 0.906 120.859 119.914 0.065 0.000 2.370 247 V HA 0.732 4.852 4.120 0.000 0.000 0.279 247 V C 0.859 177.003 176.094 0.083 0.000 1.029 247 V CA -0.382 61.954 62.300 0.059 0.000 0.870 247 V CB 1.323 33.170 31.823 0.039 0.000 0.984 247 V HN 0.979 nan 8.190 nan 0.000 0.451 248 A N 4.147 127.022 122.820 0.092 0.000 2.388 248 A HA 0.727 5.047 4.320 0.000 0.000 0.257 248 A C 0.535 178.168 177.584 0.083 0.000 1.095 248 A CA 0.083 52.199 52.037 0.131 0.000 0.791 248 A CB 0.621 19.692 19.000 0.118 0.000 1.029 248 A HN 1.366 nan 8.150 nan 0.000 0.489 249 A N 4.197 127.082 122.820 0.109 0.000 2.923 249 A HA 0.626 4.946 4.320 0.000 0.000 0.343 249 A C -2.567 175.074 177.584 0.095 0.000 1.199 249 A CA -1.463 50.622 52.037 0.081 0.000 0.878 249 A CB -0.402 18.641 19.000 0.073 0.000 1.104 249 A HN 0.602 nan 8.150 nan 0.000 0.483 250 P HA 0.227 nan 4.420 nan 0.000 0.267 250 P C -0.004 177.349 177.300 0.089 0.000 1.200 250 P CA 0.431 63.580 63.100 0.081 0.000 0.772 250 P CB 0.935 32.644 31.700 0.016 0.000 0.855 251 S N 0.841 116.621 115.700 0.134 0.000 2.536 251 S HA 0.616 5.086 4.470 0.000 0.000 0.271 251 S C 0.151 174.851 174.600 0.167 0.000 1.134 251 S CA -0.182 58.102 58.200 0.141 0.000 0.897 251 S CB 1.128 64.425 63.200 0.162 0.000 1.094 251 S HN 0.327 nan 8.310 nan 0.000 0.473 252 A N 2.201 125.064 122.820 0.072 0.000 2.267 252 A HA 0.258 4.578 4.320 0.000 0.000 0.213 252 A C 1.512 179.115 177.584 0.031 0.000 1.192 252 A CA 1.037 53.038 52.037 -0.060 0.000 0.851 252 A CB -0.390 18.560 19.000 -0.083 0.000 0.881 252 A HN 1.065 nan 8.150 nan 0.000 0.494 253 T N -4.681 109.981 114.554 0.180 0.000 2.955 253 T HA 0.293 4.643 4.350 0.000 0.000 0.251 253 T C 0.586 175.441 174.700 0.259 0.000 1.002 253 T CA 0.592 62.813 62.100 0.201 0.000 0.970 253 T CB 0.057 68.986 68.868 0.103 0.000 1.091 253 T HN 0.180 nan 8.240 nan 0.000 0.495 254 S N 1.193 117.048 115.700 0.258 0.000 2.552 254 S HA 0.487 4.957 4.470 0.000 0.000 0.314 254 S C -0.838 173.770 174.600 0.013 0.000 1.099 254 S CA -0.688 57.584 58.200 0.119 0.000 1.070 254 S CB 1.229 64.477 63.200 0.079 0.000 0.998 254 S HN 0.437 nan 8.310 nan 0.000 0.474 255 Q N 2.362 122.005 119.800 -0.262 0.000 2.260 255 Q HA 0.376 4.716 4.340 0.000 0.000 0.242 255 Q C -0.569 175.326 176.000 -0.174 0.000 0.932 255 Q CA -0.813 54.707 55.803 -0.472 0.000 0.891 255 Q CB 0.927 29.317 28.738 -0.579 0.000 1.222 255 Q HN 0.583 nan 8.270 nan 0.000 0.453 256 L N 1.936 123.090 121.223 -0.115 0.000 2.490 256 L HA 0.020 4.360 4.340 0.000 0.000 0.274 256 L C -0.049 176.756 176.870 -0.109 0.000 1.201 256 L CA 0.687 55.478 54.840 -0.081 0.000 0.869 256 L CB 0.690 42.706 42.059 -0.071 0.000 1.123 256 L HN 0.752 nan 8.230 nan 0.000 0.484 257 S N 1.529 117.177 115.700 -0.088 0.000 2.585 257 S HA 0.113 4.583 4.470 0.000 0.000 0.273 257 S C 1.369 175.918 174.600 -0.085 0.000 1.339 257 S CA 0.011 58.169 58.200 -0.069 0.000 1.028 257 S CB 0.613 63.788 63.200 -0.041 0.000 0.906 257 S HN 0.822 nan 8.310 nan 0.000 0.528 258 T N -0.248 114.278 114.554 -0.045 0.000 2.915 258 T HA -0.134 4.216 4.350 0.000 0.000 0.269 258 T C 1.731 176.410 174.700 -0.036 0.000 1.071 258 T CA 0.989 63.069 62.100 -0.034 0.000 1.132 258 T CB -0.383 68.494 68.868 0.016 0.000 0.878 258 T HN 0.625 nan 8.240 nan 0.000 0.479 259 R N 2.061 122.544 120.500 -0.029 0.000 2.081 259 R HA 0.167 4.507 4.340 0.000 0.000 0.235 259 R C 2.576 178.844 176.300 -0.053 0.000 1.131 259 R CA 1.649 57.734 56.100 -0.025 0.000 0.960 259 R CB -1.177 29.114 30.300 -0.015 0.000 0.856 259 R HN 0.501 nan 8.270 nan 0.000 0.436 260 A N 0.284 123.049 122.820 -0.093 0.000 1.930 260 A HA -0.060 4.260 4.320 0.000 0.000 0.217 260 A C 2.207 179.646 177.584 -0.241 0.000 1.175 260 A CA 1.376 53.329 52.037 -0.140 0.000 0.627 260 A CB -0.553 18.358 19.000 -0.148 0.000 0.815 260 A HN 0.346 nan 8.150 nan 0.000 0.443 261 L N -0.729 120.302 121.223 -0.320 0.000 2.083 261 L HA -0.205 4.135 4.340 0.000 0.000 0.209 261 L C 2.509 179.264 176.870 -0.192 0.000 1.083 261 L CA 1.622 56.120 54.840 -0.570 0.000 0.752 261 L CB -0.692 41.008 42.059 -0.598 0.000 0.899 261 L HN 0.465 nan 8.230 nan 0.000 0.433 262 E N 0.277 120.484 120.200 0.010 0.000 2.110 262 E HA -0.156 4.194 4.350 0.000 0.000 0.193 262 E C 2.275 178.958 176.600 0.138 0.000 0.988 262 E CA 0.978 57.477 56.400 0.165 0.000 0.804 262 E CB -0.320 29.440 29.700 0.100 0.000 0.745 262 E HN 0.546 nan 8.360 nan 0.000 0.458 263 G N 1.448 110.262 108.800 0.022 0.000 2.442 263 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 263 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 263 G C 1.585 176.495 174.900 0.017 0.000 1.141 263 G CA 0.743 45.852 45.100 0.014 0.000 0.763 263 G HN 0.134 nan 8.290 nan 0.000 0.554 264 I N -0.484 120.040 120.570 -0.077 0.000 2.142 264 I HA -0.144 4.026 4.170 0.000 0.000 0.240 264 I C 2.508 178.650 176.117 0.042 0.000 1.078 264 I CA 1.058 62.294 61.300 -0.107 0.000 1.343 264 I CB -0.367 37.420 38.000 -0.355 0.000 1.046 264 I HN 0.105 nan 8.210 nan 0.000 0.405 265 F N 0.938 120.960 119.950 0.119 0.000 2.095 265 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 265 F C 2.722 178.709 175.800 0.312 0.000 1.104 265 F CA 1.694 59.822 58.000 0.213 0.000 1.232 265 F CB -0.271 38.844 39.000 0.192 0.000 0.987 265 F HN 0.089 nan 8.300 nan 0.000 0.475 266 E N 0.270 120.700 120.200 0.384 0.000 2.051 266 E HA -0.233 4.117 4.350 0.000 0.000 0.192 266 E C 2.331 179.076 176.600 0.240 0.000 0.991 266 E CA 1.025 57.580 56.400 0.258 0.000 0.799 266 E CB -0.182 29.604 29.700 0.144 0.000 0.748 266 E HN 0.349 nan 8.360 nan 0.000 0.449 267 A N 0.285 123.215 122.820 0.184 0.000 1.933 267 A HA -0.155 4.165 4.320 0.000 0.000 0.218 267 A C 2.349 180.043 177.584 0.184 0.000 1.175 267 A CA 1.971 54.092 52.037 0.141 0.000 0.628 267 A CB -0.848 18.199 19.000 0.078 0.000 0.814 267 A HN 0.310 nan 8.150 nan 0.000 0.444 268 T N -1.159 113.550 114.554 0.258 0.000 2.708 268 T HA -0.178 4.172 4.350 0.000 0.000 0.266 268 T C 1.921 176.890 174.700 0.448 0.000 1.037 268 T CA 1.421 63.732 62.100 0.350 0.000 1.146 268 T CB -0.519 68.589 68.868 0.399 0.000 0.865 268 T HN 0.651 nan 8.240 nan 0.000 0.435 269 H N 1.380 120.682 119.070 0.387 0.000 2.352 269 H HA -0.004 4.552 4.556 0.000 0.000 0.299 269 H C 2.627 178.006 175.328 0.085 0.000 1.097 269 H CA 1.688 57.752 56.048 0.027 0.000 1.311 269 H CB -0.087 29.523 29.762 -0.255 0.000 1.377 269 H HN 0.236 nan 8.280 nan 0.000 0.504 270 R N 0.489 121.117 120.500 0.214 0.000 2.081 270 R HA -0.107 4.233 4.340 0.000 0.000 0.235 270 R C 2.644 178.974 176.300 0.051 0.000 1.131 270 R CA 1.036 57.215 56.100 0.133 0.000 0.960 270 R CB -0.309 30.062 30.300 0.118 0.000 0.856 270 R HN 0.292 nan 8.270 nan 0.000 0.436 271 L N 1.170 122.425 121.223 0.055 0.000 1.997 271 L HA -0.242 4.098 4.340 0.000 0.000 0.216 271 L C 2.034 178.864 176.870 -0.068 0.000 1.074 271 L CA 2.032 56.880 54.840 0.014 0.000 0.763 271 L CB -0.578 41.511 42.059 0.049 0.000 0.890 271 L HN 0.350 nan 8.230 nan 0.000 0.434 272 I N -1.864 118.615 120.570 -0.150 0.000 2.333 272 I HA -0.290 3.880 4.170 0.000 0.000 0.246 272 I C 1.714 177.491 176.117 -0.567 0.000 1.106 272 I CA 1.168 62.223 61.300 -0.408 0.000 1.411 272 I CB -0.256 37.390 38.000 -0.590 0.000 1.082 272 I HN 0.196 nan 8.210 nan 0.000 0.420 273 Y N 0.690 120.838 120.300 -0.252 0.000 2.467 273 Y HA 0.415 4.965 4.550 -0.000 0.000 0.250 273 Y C 1.268 177.102 175.900 -0.110 0.000 1.155 273 Y CA 0.155 58.109 58.100 -0.244 0.000 1.249 273 Y CB 0.414 38.576 38.460 -0.497 0.000 1.146 273 Y HN 0.212 nan 8.280 nan 0.000 0.524 274 G N 1.092 109.912 108.800 0.035 0.000 2.828 274 G HA2 -0.042 3.918 3.960 0.000 0.000 0.463 274 G HA3 -0.042 3.918 3.960 0.000 0.000 0.463 274 G C -0.122 174.828 174.900 0.083 0.000 1.394 274 G CA -0.865 44.264 45.100 0.049 0.000 0.862 274 G HN 0.573 nan 8.290 nan 0.000 0.540 275 A N 0.138 122.994 122.820 0.060 0.000 2.531 275 A HA 0.510 4.830 4.320 0.000 0.000 0.236 275 A C 0.963 178.581 177.584 0.058 0.000 1.062 275 A CA 1.355 53.426 52.037 0.057 0.000 0.760 275 A CB 0.068 19.089 19.000 0.036 0.000 0.995 275 A HN 0.905 nan 8.150 nan 0.000 0.501 276 K N 1.352 121.780 120.400 0.047 0.000 2.380 276 K HA 0.099 4.419 4.320 0.000 0.000 0.267 276 K C -0.156 176.450 176.600 0.011 0.000 0.990 276 K CA -0.063 56.237 56.287 0.022 0.000 0.946 276 K CB 0.243 32.740 32.500 -0.005 0.000 0.937 276 K HN 0.766 nan 8.250 nan 0.000 0.491 277 D N 1.640 122.040 120.400 0.001 0.000 2.563 277 D HA -0.113 4.527 4.640 0.000 0.000 0.229 277 D C 0.527 176.822 176.300 -0.009 0.000 1.159 277 D CA 0.698 54.695 54.000 -0.005 0.000 0.869 277 D CB 0.455 41.248 40.800 -0.012 0.000 1.203 277 D HN 0.497 nan 8.370 nan 0.000 0.478 278 D N 0.280 120.676 120.400 -0.007 0.000 2.328 278 D HA -0.095 4.545 4.640 0.000 0.000 0.226 278 D C 1.299 177.591 176.300 -0.014 0.000 1.066 278 D CA 0.188 54.182 54.000 -0.009 0.000 0.861 278 D CB -0.363 40.434 40.800 -0.005 0.000 0.912 278 D HN 0.278 nan 8.370 nan 0.000 0.521 279 S N 0.393 116.083 115.700 -0.017 0.000 2.387 279 S HA -0.064 4.406 4.470 0.000 0.000 0.230 279 S C 2.062 176.646 174.600 -0.026 0.000 1.035 279 S CA 1.411 59.599 58.200 -0.020 0.000 1.014 279 S CB -0.935 62.253 63.200 -0.021 0.000 0.836 279 S HN 0.630 nan 8.310 nan 0.000 0.466 280 G N 0.310 109.090 108.800 -0.033 0.000 2.175 280 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 280 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 280 G C -0.131 174.734 174.900 -0.059 0.000 0.982 280 G CA 0.093 45.167 45.100 -0.042 0.000 0.641 280 G HN 0.689 nan 8.290 nan 0.000 0.527 281 Q N 0.240 120.006 119.800 -0.058 0.000 2.417 281 Q HA 0.559 4.899 4.340 0.000 0.000 0.241 281 Q C 0.804 176.737 176.000 -0.113 0.000 1.008 281 Q CA -0.080 55.680 55.803 -0.072 0.000 0.901 281 Q CB 0.795 29.504 28.738 -0.048 0.000 1.259 281 Q HN 0.395 nan 8.270 nan 0.000 0.489 282 R N 0.401 120.800 120.500 -0.169 0.000 2.500 282 R HA 0.144 4.484 4.340 0.000 0.000 0.275 282 R C -0.496 175.676 176.300 -0.213 0.000 1.051 282 R CA -0.310 55.586 56.100 -0.340 0.000 1.088 282 R CB 0.424 30.349 30.300 -0.625 0.000 1.063 282 R HN 0.765 nan 8.270 nan 0.000 0.511 283 Y N -0.527 119.729 120.300 -0.074 0.000 4.032 283 Y HA -0.262 4.288 4.550 -0.000 0.000 0.230 283 Y C 1.064 176.876 175.900 -0.147 0.000 1.202 283 Y CA -0.317 57.727 58.100 -0.094 0.000 1.878 283 Y CB -1.788 36.634 38.460 -0.062 0.000 1.586 283 Y HN 0.595 nan 8.280 nan 0.000 0.673 284 L N -0.714 120.472 121.223 -0.061 0.000 2.376 284 L HA 0.144 4.484 4.340 0.000 0.000 0.219 284 L C 1.449 178.091 176.870 -0.380 0.000 1.133 284 L CA 0.898 55.650 54.840 -0.146 0.000 0.816 284 L CB -0.070 41.927 42.059 -0.104 0.000 0.933 284 L HN 0.419 nan 8.230 nan 0.000 0.449 285 A N -2.079 120.476 122.820 -0.442 0.000 2.530 285 A HA 0.507 4.827 4.320 0.000 0.000 0.288 285 A C -1.347 176.006 177.584 -0.385 0.000 1.172 285 A CA -0.649 50.839 52.037 -0.916 0.000 0.733 285 A CB 0.595 19.286 19.000 -0.515 0.000 1.320 285 A HN 0.004 nan 8.150 nan 0.000 0.419 286 W N 1.242 122.442 121.300 -0.168 0.000 2.148 286 W HA 0.421 5.081 4.660 0.000 0.000 0.347 286 W C 0.825 177.311 176.519 -0.054 0.000 1.288 286 W CA 0.577 57.913 57.345 -0.016 0.000 1.252 286 W CB 0.382 29.982 29.460 0.235 0.000 1.156 286 W HN 0.953 nan 8.180 nan 0.000 0.580 287 S N -0.413 115.266 115.700 -0.035 0.000 2.840 287 S HA 0.627 5.097 4.470 0.000 0.000 0.307 287 S C 0.878 175.197 174.600 -0.468 0.000 1.180 287 S CA -0.261 57.898 58.200 -0.069 0.000 0.846 287 S CB 1.196 64.465 63.200 0.116 0.000 1.233 287 S HN 0.515 nan 8.310 nan 0.000 0.548 288 G N -0.329 108.417 108.800 -0.089 0.000 2.469 288 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 288 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 288 G C 1.076 175.927 174.900 -0.082 0.000 1.136 288 G CA 0.848 45.956 45.100 0.014 0.000 0.759 288 G HN 0.853 nan 8.290 nan 0.000 0.562 289 H N -0.243 118.699 119.070 -0.213 0.000 2.539 289 H HA 0.190 4.746 4.556 -0.000 0.000 0.269 289 H C 2.359 177.509 175.328 -0.296 0.000 0.980 289 H CA 0.305 56.241 56.048 -0.187 0.000 1.152 289 H CB 0.551 30.258 29.762 -0.091 0.000 1.407 289 H HN 0.329 nan 8.280 nan 0.000 0.564 290 S N 0.608 116.073 115.700 -0.392 0.000 2.370 290 S HA -0.170 4.300 4.470 0.000 0.000 0.226 290 S C 2.371 176.866 174.600 -0.175 0.000 1.033 290 S CA 1.051 59.063 58.200 -0.313 0.000 1.011 290 S CB -0.030 62.949 63.200 -0.369 0.000 0.852 290 S HN 0.534 nan 8.310 nan 0.000 0.457 291 A N 1.217 123.932 122.820 -0.175 0.000 2.014 291 A HA 0.032 4.352 4.320 0.000 0.000 0.218 291 A C 2.094 179.653 177.584 -0.042 0.000 1.163 291 A CA 0.818 52.911 52.037 0.094 0.000 0.652 291 A CB -0.324 18.775 19.000 0.166 0.000 0.808 291 A HN 0.356 nan 8.150 nan 0.000 0.449 292 R N -0.578 119.825 120.500 -0.161 0.000 2.073 292 R HA -0.097 4.243 4.340 0.000 0.000 0.234 292 R C 2.049 178.305 176.300 -0.073 0.000 1.134 292 R CA 1.613 57.631 56.100 -0.137 0.000 0.952 292 R CB -0.485 29.650 30.300 -0.276 0.000 0.850 292 R HN 0.377 nan 8.270 nan 0.000 0.433 293 V N -0.069 119.666 119.914 -0.298 0.000 2.295 293 V HA -0.199 3.921 4.120 0.000 0.000 0.246 293 V C 2.345 178.334 176.094 -0.175 0.000 1.049 293 V CA 2.174 64.164 62.300 -0.516 0.000 1.024 293 V CB -0.962 30.486 31.823 -0.626 0.000 0.648 293 V HN 0.584 nan 8.190 nan 0.000 0.447 294 G N -0.520 108.252 108.800 -0.047 0.000 2.421 294 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 294 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 294 G C 1.782 176.746 174.900 0.107 0.000 1.171 294 G CA 1.036 46.180 45.100 0.074 0.000 0.775 294 G HN 0.612 nan 8.290 nan 0.000 0.543 295 A N 1.207 124.035 122.820 0.013 0.000 1.902 295 A HA 0.231 4.551 4.320 0.000 0.000 0.217 295 A C 2.822 180.393 177.584 -0.021 0.000 1.181 295 A CA 2.315 54.251 52.037 -0.169 0.000 0.623 295 A CB -0.813 17.918 19.000 -0.448 0.000 0.818 295 A HN 0.809 nan 8.150 nan 0.000 0.443 296 A N -0.046 122.811 122.820 0.061 0.000 1.883 296 A HA -0.197 4.123 4.320 0.000 0.000 0.217 296 A C 2.241 179.849 177.584 0.040 0.000 1.186 296 A CA 1.664 53.752 52.037 0.085 0.000 0.624 296 A CB -0.485 18.575 19.000 0.100 0.000 0.822 296 A HN 0.574 nan 8.150 nan 0.000 0.444 297 R N -0.345 120.178 120.500 0.038 0.000 2.081 297 R HA -0.112 4.228 4.340 0.000 0.000 0.235 297 R C 1.637 177.963 176.300 0.043 0.000 1.131 297 R CA 1.456 57.578 56.100 0.036 0.000 0.960 297 R CB -0.409 29.911 30.300 0.033 0.000 0.856 297 R HN 0.485 nan 8.270 nan 0.000 0.436 298 D N 0.457 120.897 120.400 0.066 0.000 2.117 298 D HA -0.134 4.506 4.640 0.000 0.000 0.198 298 D C 1.942 178.274 176.300 0.054 0.000 0.982 298 D CA 1.278 55.326 54.000 0.080 0.000 0.828 298 D CB -0.072 40.823 40.800 0.159 0.000 0.967 298 D HN 0.221 nan 8.370 nan 0.000 0.464 299 M N 0.573 120.196 119.600 0.038 0.000 2.086 299 M HA -0.127 4.353 4.480 0.000 0.000 0.261 299 M C 2.357 178.671 176.300 0.023 0.000 1.067 299 M CA 1.342 56.659 55.300 0.028 0.000 1.116 299 M CB -0.182 32.434 32.600 0.026 0.000 1.348 299 M HN -0.036 nan 8.290 nan 0.000 0.407 300 A N 0.521 123.352 122.820 0.018 0.000 1.902 300 A HA -0.175 4.145 4.320 0.000 0.000 0.217 300 A C 2.120 179.712 177.584 0.012 0.000 1.181 300 A CA 1.607 53.649 52.037 0.009 0.000 0.623 300 A CB -0.654 18.345 19.000 -0.001 0.000 0.818 300 A HN 0.444 nan 8.150 nan 0.000 0.443 301 R N -0.592 119.920 120.500 0.019 0.000 2.096 301 R HA -0.070 4.270 4.340 0.000 0.000 0.235 301 R C 2.077 178.389 176.300 0.019 0.000 1.127 301 R CA 1.160 57.272 56.100 0.020 0.000 0.968 301 R CB -0.402 29.914 30.300 0.026 0.000 0.861 301 R HN 0.482 nan 8.270 nan 0.000 0.440 302 A N 0.128 122.962 122.820 0.024 0.000 2.238 302 A HA 0.207 4.527 4.320 0.000 0.000 0.208 302 A C 1.331 178.925 177.584 0.017 0.000 1.177 302 A CA 0.708 52.758 52.037 0.023 0.000 0.804 302 A CB -0.178 18.840 19.000 0.030 0.000 0.823 302 A HN 0.467 nan 8.150 nan 0.000 0.482 303 G N -1.252 107.556 108.800 0.013 0.000 2.143 303 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 303 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 303 G C 0.197 175.103 174.900 0.009 0.000 0.991 303 G CA 0.136 45.242 45.100 0.009 0.000 0.689 303 G HN 0.772 nan 8.290 nan 0.000 0.522 304 V N 1.930 121.851 119.914 0.013 0.000 2.585 304 V HA 0.408 4.528 4.120 0.000 0.000 0.296 304 V C 1.504 177.604 176.094 0.010 0.000 1.035 304 V CA 0.315 62.623 62.300 0.014 0.000 1.084 304 V CB 1.126 32.960 31.823 0.019 0.000 0.953 304 V HN 1.065 nan 8.190 nan 0.000 0.483 305 S N 5.940 121.646 115.700 0.010 0.000 2.573 305 S HA 0.183 4.653 4.470 0.000 0.000 0.277 305 S C 1.211 175.815 174.600 0.006 0.000 1.346 305 S CA -0.633 57.571 58.200 0.006 0.000 1.034 305 S CB 0.558 63.762 63.200 0.007 0.000 0.879 305 S HN 0.450 nan 8.310 nan 0.000 0.528 306 I N 1.835 122.402 120.570 -0.004 0.000 2.163 306 I HA -0.069 4.101 4.170 0.000 0.000 0.243 306 I C -0.607 175.516 176.117 0.010 0.000 1.085 306 I CA 0.978 62.271 61.300 -0.012 0.000 1.347 306 I CB -3.086 34.895 38.000 -0.032 0.000 1.044 306 I HN 0.508 nan 8.210 nan 0.000 0.408 307 P HA -0.152 nan 4.420 nan 0.000 0.216 307 P C 1.562 178.891 177.300 0.047 0.000 1.150 307 P CA 1.448 64.567 63.100 0.030 0.000 0.837 307 P CB -0.033 31.679 31.700 0.020 0.000 0.786 308 E N -0.748 119.475 120.200 0.038 0.000 2.072 308 E HA -0.104 4.246 4.350 0.000 0.000 0.191 308 E C 2.045 178.688 176.600 0.070 0.000 0.985 308 E CA 0.764 57.191 56.400 0.043 0.000 0.801 308 E CB -0.500 29.217 29.700 0.029 0.000 0.750 308 E HN 0.249 nan 8.360 nan 0.000 0.452 309 I N 0.880 121.496 120.570 0.077 0.000 2.163 309 I HA -0.332 3.838 4.170 0.000 0.000 0.243 309 I C 2.552 178.833 176.117 0.273 0.000 1.085 309 I CA 1.270 62.647 61.300 0.129 0.000 1.347 309 I CB -0.275 37.761 38.000 0.061 0.000 1.044 309 I HN 0.162 nan 8.210 nan 0.000 0.408 310 M N -0.267 119.473 119.600 0.232 0.000 2.080 310 M HA -0.260 4.220 4.480 0.000 0.000 0.260 310 M C 2.450 178.918 176.300 0.281 0.000 1.068 310 M CA 1.750 57.275 55.300 0.374 0.000 1.109 310 M CB -0.546 32.176 32.600 0.203 0.000 1.342 310 M HN 0.293 nan 8.290 nan 0.000 0.405 311 Q N 0.621 120.506 119.800 0.142 0.000 2.084 311 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 311 Q C 2.033 178.049 176.000 0.026 0.000 0.978 311 Q CA 1.954 57.795 55.803 0.064 0.000 0.844 311 Q CB -0.202 28.559 28.738 0.038 0.000 0.898 311 Q HN 0.537 nan 8.270 nan 0.000 0.426 312 A N -0.065 122.789 122.820 0.055 0.000 1.940 312 A HA -0.111 4.209 4.320 0.000 0.000 0.219 312 A C 2.037 179.561 177.584 -0.101 0.000 1.176 312 A CA 1.796 53.834 52.037 0.001 0.000 0.631 312 A CB -0.761 18.259 19.000 0.034 0.000 0.814 312 A HN 0.516 nan 8.150 nan 0.000 0.446 313 G N -2.420 106.284 108.800 -0.159 0.000 3.233 313 G HA2 0.400 4.360 3.960 0.000 0.000 0.234 313 G HA3 0.400 4.360 3.960 0.000 0.000 0.234 313 G C 1.018 175.443 174.900 -0.793 0.000 1.137 313 G CA 0.471 45.115 45.100 -0.761 0.000 0.763 313 G HN 1.572 nan 8.290 nan 0.000 0.549 314 G N -0.382 108.210 108.800 -0.346 0.000 2.249 314 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 314 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 314 G C 0.235 175.024 174.900 -0.185 0.000 1.036 314 G CA -0.102 44.857 45.100 -0.236 0.000 0.824 314 G HN 0.283 nan 8.290 nan 0.000 0.504 315 W N -0.048 121.248 121.300 -0.006 0.000 2.365 315 W HA 0.487 5.147 4.660 0.000 0.000 0.316 315 W C 1.435 177.946 176.519 -0.013 0.000 1.164 315 W CA 0.130 57.471 57.345 -0.008 0.000 1.204 315 W CB 1.117 30.569 29.460 -0.015 0.000 1.213 315 W HN 0.324 nan 8.180 nan 0.000 0.539 316 T N -2.009 112.675 114.554 0.216 0.000 3.000 316 T HA -0.017 4.333 4.350 0.000 0.000 0.248 316 T C 0.382 175.133 174.700 0.084 0.000 1.034 316 T CA 0.101 62.270 62.100 0.115 0.000 1.060 316 T CB 0.292 69.203 68.868 0.072 0.000 0.983 316 T HN 0.282 nan 8.240 nan 0.000 0.482 317 N N 1.659 120.413 118.700 0.091 0.000 2.437 317 N HA 0.187 4.927 4.740 0.000 0.000 0.259 317 N C 1.066 176.550 175.510 -0.042 0.000 0.983 317 N CA -0.142 52.921 53.050 0.022 0.000 0.937 317 N CB 1.994 40.491 38.487 0.017 0.000 1.122 317 N HN 0.003 nan 8.380 nan 0.000 0.499 318 V N 4.574 124.448 119.914 -0.065 0.000 2.380 318 V HA -0.214 3.906 4.120 0.000 0.000 0.251 318 V C 1.807 177.778 176.094 -0.205 0.000 1.063 318 V CA 1.725 63.950 62.300 -0.126 0.000 1.055 318 V CB -0.412 31.358 31.823 -0.089 0.000 0.657 318 V HN 0.658 nan 8.190 nan 0.000 0.455 319 N N -0.041 118.557 118.700 -0.169 0.000 2.244 319 N HA -0.055 4.685 4.740 0.000 0.000 0.183 319 N C 1.699 177.036 175.510 -0.287 0.000 1.016 319 N CA 1.799 54.736 53.050 -0.188 0.000 0.866 319 N CB -0.235 38.178 38.487 -0.123 0.000 0.980 319 N HN 0.530 nan 8.380 nan 0.000 0.430 320 I N 0.509 120.874 120.570 -0.342 0.000 2.163 320 I HA -0.257 3.913 4.170 0.000 0.000 0.243 320 I C 2.190 177.727 176.117 -0.967 0.000 1.085 320 I CA 0.966 61.938 61.300 -0.546 0.000 1.347 320 I CB -0.469 37.298 38.000 -0.388 0.000 1.044 320 I HN -0.105 nan 8.210 nan 0.000 0.408 321 V N 0.432 119.781 119.914 -0.942 0.000 2.295 321 V HA -0.285 3.835 4.120 0.000 0.000 0.246 321 V C 2.568 178.353 176.094 -0.515 0.000 1.049 321 V CA 1.586 63.336 62.300 -0.916 0.000 1.024 321 V CB -0.525 30.839 31.823 -0.765 0.000 0.648 321 V HN 0.375 nan 8.190 nan 0.000 0.447 322 M N 0.070 119.448 119.600 -0.370 0.000 2.149 322 M HA -0.191 4.289 4.480 0.000 0.000 0.261 322 M C 1.950 178.134 176.300 -0.194 0.000 1.064 322 M CA 1.572 56.738 55.300 -0.223 0.000 1.102 322 M CB -1.836 30.664 32.600 -0.168 0.000 1.369 322 M HN 0.504 nan 8.290 nan 0.000 0.408 323 N N -0.734 117.805 118.700 -0.269 0.000 2.205 323 N HA -0.203 4.537 4.740 0.000 0.000 0.186 323 N C 1.419 176.905 175.510 -0.041 0.000 1.015 323 N CA 0.971 53.913 53.050 -0.180 0.000 0.862 323 N CB -0.129 38.225 38.487 -0.221 0.000 0.986 323 N HN 0.281 nan 8.380 nan 0.000 0.429 324 Y N 0.782 120.995 120.300 -0.146 0.000 2.373 324 Y HA 0.052 4.602 4.550 -0.000 0.000 0.293 324 Y C 1.939 177.783 175.900 -0.094 0.000 1.129 324 Y CA 0.247 58.274 58.100 -0.122 0.000 1.226 324 Y CB -0.287 38.076 38.460 -0.162 0.000 1.000 324 Y HN 0.174 nan 8.280 nan 0.000 0.549 325 I N -1.552 119.043 120.570 0.041 0.000 4.154 325 I HA 0.238 4.409 4.170 0.000 0.000 0.334 325 I C 1.959 178.069 176.117 -0.011 0.000 1.371 325 I CA -0.042 61.263 61.300 0.008 0.000 1.110 325 I CB -0.034 37.955 38.000 -0.018 0.000 1.085 325 I HN -0.091 nan 8.210 nan 0.000 0.398 326 R N 2.576 123.065 120.500 -0.019 0.000 2.193 326 R HA -0.122 4.218 4.340 0.000 0.000 0.229 326 R C 0.842 177.134 176.300 -0.014 0.000 1.110 326 R CA 1.874 57.958 56.100 -0.027 0.000 0.988 326 R CB -0.742 29.536 30.300 -0.037 0.000 0.871 326 R HN 0.564 nan 8.270 nan 0.000 0.458 327 N N 1.056 119.754 118.700 -0.004 0.000 2.268 327 N HA 0.053 4.793 4.740 0.000 0.000 0.204 327 N C -0.019 175.492 175.510 0.001 0.000 1.124 327 N CA -0.081 52.968 53.050 -0.001 0.000 0.838 327 N CB 0.045 38.534 38.487 0.003 0.000 0.994 327 N HN 0.205 nan 8.380 nan 0.000 0.489 328 L N 0.653 121.876 121.223 0.000 0.000 2.326 328 L HA 0.184 4.524 4.340 0.000 0.000 0.278 328 L C 1.018 177.888 176.870 -0.001 0.000 1.092 328 L CA -0.508 54.333 54.840 0.002 0.000 0.810 328 L CB 0.938 42.999 42.059 0.003 0.000 1.153 328 L HN -0.023 nan 8.230 nan 0.000 0.439 329 D N 0.700 121.101 120.400 0.001 0.000 2.190 329 D HA -0.165 4.475 4.640 0.000 0.000 0.200 329 D C 1.900 178.198 176.300 -0.002 0.000 0.992 329 D CA 1.871 55.870 54.000 -0.000 0.000 0.854 329 D CB 0.224 41.025 40.800 0.002 0.000 0.936 329 D HN 0.714 nan 8.370 nan 0.000 0.462 330 S N 0.563 116.262 115.700 -0.002 0.000 2.469 330 S HA -0.102 4.368 4.470 0.000 0.000 0.238 330 S C 1.322 175.917 174.600 -0.009 0.000 0.998 330 S CA 0.697 58.895 58.200 -0.004 0.000 0.957 330 S CB 0.077 63.276 63.200 -0.002 0.000 0.764 330 S HN 0.156 nan 8.310 nan 0.000 0.514 331 E N 1.597 121.790 120.200 -0.011 0.000 2.501 331 E HA 0.100 4.450 4.350 0.000 0.000 0.200 331 E C 1.271 177.861 176.600 -0.017 0.000 1.016 331 E CA 0.562 56.951 56.400 -0.017 0.000 0.921 331 E CB -0.145 29.541 29.700 -0.023 0.000 1.034 331 E HN 0.816 nan 8.360 nan 0.000 0.468 332 T N -1.687 112.859 114.554 -0.012 0.000 3.113 332 T HA 0.224 4.574 4.350 0.000 0.000 0.263 332 T C 1.142 175.835 174.700 -0.012 0.000 1.143 332 T CA 0.432 62.525 62.100 -0.011 0.000 1.090 332 T CB -0.004 68.859 68.868 -0.008 0.000 0.922 332 T HN 0.266 nan 8.240 nan 0.000 0.521 333 G N 0.406 109.198 108.800 -0.013 0.000 2.757 333 G HA2 0.154 4.114 3.960 0.000 0.000 0.638 333 G HA3 0.154 4.114 3.960 0.000 0.000 0.638 333 G C 0.707 175.601 174.900 -0.011 0.000 1.344 333 G CA -0.376 44.716 45.100 -0.013 0.000 0.855 333 G HN 0.862 nan 8.290 nan 0.000 0.537 334 A N -1.058 121.756 122.820 -0.011 0.000 1.970 334 A HA 0.234 4.554 4.320 0.000 0.000 0.216 334 A C 2.543 180.122 177.584 -0.008 0.000 1.170 334 A CA 2.537 54.568 52.037 -0.009 0.000 0.645 334 A CB -0.306 18.688 19.000 -0.009 0.000 0.816 334 A HN 0.727 nan 8.150 nan 0.000 0.447 335 M N -0.391 119.205 119.600 -0.008 0.000 2.132 335 M HA -0.062 4.418 4.480 0.000 0.000 0.263 335 M C 2.181 178.478 176.300 -0.006 0.000 1.065 335 M CA 1.127 56.422 55.300 -0.007 0.000 1.122 335 M CB -1.270 31.326 32.600 -0.008 0.000 1.365 335 M HN 0.225 nan 8.290 nan 0.000 0.411 336 V N 0.274 120.184 119.914 -0.007 0.000 2.295 336 V HA -0.281 3.839 4.120 0.000 0.000 0.246 336 V C 2.554 178.645 176.094 -0.005 0.000 1.049 336 V CA 1.643 63.939 62.300 -0.006 0.000 1.024 336 V CB -0.620 31.200 31.823 -0.006 0.000 0.648 336 V HN 0.438 nan 8.190 nan 0.000 0.447 337 R N -0.763 119.734 120.500 -0.005 0.000 2.073 337 R HA -0.156 4.184 4.340 0.000 0.000 0.234 337 R C 2.246 178.543 176.300 -0.004 0.000 1.134 337 R CA 1.394 57.491 56.100 -0.004 0.000 0.952 337 R CB -0.653 29.644 30.300 -0.005 0.000 0.850 337 R HN 0.305 nan 8.270 nan 0.000 0.433 338 L N 0.924 122.144 121.223 -0.004 0.000 2.013 338 L HA -0.191 4.149 4.340 0.000 0.000 0.212 338 L C 2.333 179.201 176.870 -0.003 0.000 1.073 338 L CA 1.617 56.455 54.840 -0.004 0.000 0.753 338 L CB -0.627 41.429 42.059 -0.004 0.000 0.890 338 L HN 0.173 nan 8.230 nan 0.000 0.432 339 L N -1.266 119.955 121.223 -0.004 0.000 2.141 339 L HA -0.177 4.163 4.340 0.000 0.000 0.209 339 L C 2.185 179.054 176.870 -0.003 0.000 1.094 339 L CA 1.047 55.885 54.840 -0.003 0.000 0.763 339 L CB -0.278 41.778 42.059 -0.004 0.000 0.908 339 L HN 0.341 nan 8.230 nan 0.000 0.437 340 E N -0.646 119.553 120.200 -0.003 0.000 2.478 340 E HA -0.005 4.345 4.350 0.000 0.000 0.194 340 E C -0.239 176.360 176.600 -0.002 0.000 1.045 340 E CA 0.153 56.551 56.400 -0.002 0.000 0.868 340 E CB 0.293 29.992 29.700 -0.002 0.000 0.885 340 E HN 0.546 nan 8.360 nan 0.000 0.505 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683