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 3mgv_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 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 0.000 174.619 174.600 0.031 0.000 1.055 20 S CA 0.000 58.217 58.200 0.027 0.000 1.107 20 S CB 0.000 63.212 63.200 0.021 0.000 0.593 21 D N 1.829 122.245 120.400 0.025 0.000 2.144 21 D HA 0.003 4.643 4.640 0.000 0.000 0.200 21 D C 1.685 178.003 176.300 0.030 0.000 0.978 21 D CA 1.389 55.404 54.000 0.025 0.000 0.833 21 D CB -0.178 40.635 40.800 0.021 0.000 0.961 21 D HN 0.707 nan 8.370 nan 0.000 0.470 22 E N 0.149 120.367 120.200 0.031 0.000 2.106 22 E HA -0.121 4.229 4.350 0.000 0.000 0.192 22 E C 2.099 178.726 176.600 0.045 0.000 0.984 22 E CA 0.556 56.977 56.400 0.035 0.000 0.806 22 E CB 0.213 29.932 29.700 0.031 0.000 0.750 22 E HN -0.028 nan 8.360 nan 0.000 0.458 23 V N 0.858 120.802 119.914 0.050 0.000 2.295 23 V HA -0.277 3.843 4.120 0.000 0.000 0.246 23 V C 2.413 178.541 176.094 0.057 0.000 1.049 23 V CA 2.070 64.412 62.300 0.069 0.000 1.024 23 V CB -0.476 31.405 31.823 0.098 0.000 0.648 23 V HN 0.258 nan 8.190 nan 0.000 0.447 24 R N -0.160 120.366 120.500 0.043 0.000 2.083 24 R HA -0.212 4.128 4.340 0.000 0.000 0.237 24 R C 2.491 178.813 176.300 0.036 0.000 1.137 24 R CA 1.915 58.031 56.100 0.027 0.000 0.951 24 R CB -0.371 29.942 30.300 0.021 0.000 0.851 24 R HN 0.458 nan 8.270 nan 0.000 0.434 25 K N 0.509 120.935 120.400 0.042 0.000 2.057 25 K HA -0.160 4.160 4.320 0.000 0.000 0.207 25 K C 1.671 178.311 176.600 0.066 0.000 1.049 25 K CA 1.592 57.909 56.287 0.051 0.000 0.931 25 K CB -0.014 32.514 32.500 0.045 0.000 0.714 25 K HN 0.109 nan 8.250 nan 0.000 0.440 26 N N 0.937 119.676 118.700 0.064 0.000 2.069 26 N HA -0.167 4.573 4.740 0.000 0.000 0.191 26 N C 1.671 177.237 175.510 0.094 0.000 1.031 26 N CA 0.975 54.071 53.050 0.077 0.000 0.852 26 N CB -0.285 38.245 38.487 0.071 0.000 1.018 26 N HN 0.142 nan 8.380 nan 0.000 0.423 27 L N 0.525 121.793 121.223 0.076 0.000 2.093 27 L HA 0.029 4.369 4.340 0.000 0.000 0.208 27 L C 2.273 179.236 176.870 0.156 0.000 1.085 27 L CA 1.026 55.921 54.840 0.091 0.000 0.755 27 L CB -1.155 40.914 42.059 0.016 0.000 0.904 27 L HN 0.150 nan 8.230 nan 0.000 0.435 28 M N -0.244 119.429 119.600 0.122 0.000 2.080 28 M HA -0.224 4.256 4.480 0.000 0.000 0.260 28 M C 1.759 178.177 176.300 0.196 0.000 1.068 28 M CA 1.658 57.049 55.300 0.152 0.000 1.109 28 M CB -0.303 32.355 32.600 0.097 0.000 1.342 28 M HN 0.155 nan 8.290 nan 0.000 0.405 29 D N -0.645 119.849 120.400 0.157 0.000 2.117 29 D HA -0.195 4.446 4.640 0.000 0.000 0.197 29 D C 1.937 178.364 176.300 0.213 0.000 0.987 29 D CA 1.319 55.412 54.000 0.154 0.000 0.829 29 D CB -0.365 40.507 40.800 0.119 0.000 0.961 29 D HN 0.428 nan 8.370 nan 0.000 0.460 30 M N -0.547 119.205 119.600 0.254 0.000 2.086 30 M HA -0.184 4.296 4.480 0.000 0.000 0.261 30 M C 2.060 178.652 176.300 0.487 0.000 1.067 30 M CA 1.340 56.856 55.300 0.360 0.000 1.116 30 M CB -0.106 32.652 32.600 0.263 0.000 1.348 30 M HN -0.009 nan 8.290 nan 0.000 0.407 31 F N 0.977 121.103 119.950 0.293 0.000 2.186 31 F HA -0.173 4.354 4.527 0.000 0.000 0.299 31 F C 2.597 178.438 175.800 0.068 0.000 1.090 31 F CA 1.690 59.787 58.000 0.162 0.000 1.307 31 F CB -0.469 38.551 39.000 0.033 0.000 1.019 31 F HN 0.127 nan 8.300 nan 0.000 0.489 32 R N 0.465 121.024 120.500 0.100 0.000 2.120 32 R HA -0.146 4.195 4.340 0.000 0.000 0.234 32 R C 0.165 176.427 176.300 -0.063 0.000 1.123 32 R CA 1.937 58.029 56.100 -0.014 0.000 0.975 32 R CB -0.806 29.550 30.300 0.094 0.000 0.866 32 R HN 0.230 nan 8.270 nan 0.000 0.446 33 D N 1.107 121.532 120.400 0.043 0.000 2.722 33 D HA 0.036 4.676 4.640 0.000 0.000 0.239 33 D C 1.277 177.677 176.300 0.166 0.000 1.249 33 D CA -0.101 53.935 54.000 0.060 0.000 0.830 33 D CB 0.305 41.148 40.800 0.073 0.000 1.025 33 D HN 0.404 nan 8.370 nan 0.000 0.486 34 R N 0.237 120.778 120.500 0.067 0.000 2.139 34 R HA -0.223 4.117 4.340 0.000 0.000 0.243 34 R C 1.035 177.581 176.300 0.409 0.000 1.145 34 R CA 1.261 57.513 56.100 0.254 0.000 0.976 34 R CB -0.400 29.467 30.300 -0.722 0.000 0.866 34 R HN 0.036 nan 8.270 nan 0.000 0.449 35 Q N 0.952 120.812 119.800 0.101 0.000 2.439 35 Q HA 0.057 4.398 4.340 0.000 0.000 0.211 35 Q C 2.100 178.139 176.000 0.065 0.000 0.978 35 Q CA 1.397 57.249 55.803 0.081 0.000 0.897 35 Q CB -0.116 28.617 28.738 -0.007 0.000 0.956 35 Q HN 0.562 nan 8.270 nan 0.000 0.483 36 A N -0.113 122.708 122.820 0.001 0.000 2.019 36 A HA -0.058 4.262 4.320 0.000 0.000 0.219 36 A C 0.275 177.610 177.584 -0.415 0.000 1.164 36 A CA 0.894 52.757 52.037 -0.289 0.000 0.644 36 A CB -0.208 18.466 19.000 -0.543 0.000 0.805 36 A HN 0.272 nan 8.150 nan 0.000 0.449 37 F N -1.242 118.797 119.950 0.148 0.000 2.497 37 F HA 0.504 5.031 4.527 0.000 0.000 0.331 37 F C 0.952 176.837 175.800 0.142 0.000 1.060 37 F CA -0.594 57.460 58.000 0.090 0.000 0.989 37 F CB 1.219 40.186 39.000 -0.055 0.000 1.245 37 F HN -0.079 nan 8.300 nan 0.000 0.486 38 S N 0.412 116.280 115.700 0.280 0.000 2.564 38 S HA 0.032 4.502 4.470 0.000 0.000 0.278 38 S C 1.189 175.933 174.600 0.240 0.000 1.333 38 S CA -0.392 57.929 58.200 0.202 0.000 1.048 38 S CB 0.776 64.085 63.200 0.180 0.000 0.900 38 S HN 0.802 nan 8.310 nan 0.000 0.505 39 E N 1.986 122.248 120.200 0.103 0.000 2.187 39 E HA -0.236 4.114 4.350 0.000 0.000 0.199 39 E C 1.174 177.792 176.600 0.030 0.000 1.004 39 E CA 1.649 58.078 56.400 0.048 0.000 0.813 39 E CB -0.066 29.539 29.700 -0.158 0.000 0.736 39 E HN 0.803 nan 8.360 nan 0.000 0.468 40 H N -1.040 118.124 119.070 0.157 0.000 2.436 40 H HA -0.001 4.555 4.556 0.000 0.000 0.294 40 H C 2.157 177.535 175.328 0.084 0.000 1.048 40 H CA 1.561 57.674 56.048 0.108 0.000 1.353 40 H CB -0.195 29.613 29.762 0.077 0.000 1.414 40 H HN 0.178 nan 8.280 nan 0.000 0.536 41 T N 0.329 114.979 114.554 0.161 0.000 2.674 41 T HA -0.177 4.173 4.350 0.000 0.000 0.265 41 T C 1.880 176.533 174.700 -0.078 0.000 1.039 41 T CA 1.232 63.330 62.100 -0.002 0.000 1.150 41 T CB -0.483 68.337 68.868 -0.079 0.000 0.864 41 T HN 0.423 nan 8.240 nan 0.000 0.427 42 W N 1.848 123.164 121.300 0.028 0.000 2.335 42 W HA -0.084 4.576 4.660 0.000 0.000 0.311 42 W C 2.614 179.148 176.519 0.025 0.000 1.213 42 W CA 1.120 58.472 57.345 0.011 0.000 1.274 42 W CB -0.187 29.289 29.460 0.026 0.000 1.148 42 W HN 0.185 nan 8.180 nan 0.000 0.498 43 K N -0.306 120.253 120.400 0.266 0.000 2.032 43 K HA -0.246 4.074 4.320 0.000 0.000 0.209 43 K C 1.875 178.549 176.600 0.123 0.000 1.048 43 K CA 1.765 58.160 56.287 0.180 0.000 0.927 43 K CB -0.312 32.294 32.500 0.176 0.000 0.712 43 K HN 0.029 nan 8.250 nan 0.000 0.441 44 M N 0.689 120.344 119.600 0.092 0.000 2.288 44 M HA -0.064 4.416 4.480 0.000 0.000 0.266 44 M C 2.172 178.467 176.300 -0.007 0.000 1.072 44 M CA 0.718 56.037 55.300 0.032 0.000 1.132 44 M CB -0.975 31.637 32.600 0.020 0.000 1.386 44 M HN 0.225 nan 8.290 nan 0.000 0.432 45 L N 0.996 122.211 121.223 -0.013 0.000 1.990 45 L HA -0.183 4.157 4.340 0.000 0.000 0.213 45 L C 2.154 179.050 176.870 0.043 0.000 1.072 45 L CA 1.910 56.735 54.840 -0.025 0.000 0.755 45 L CB -0.905 41.092 42.059 -0.102 0.000 0.889 45 L HN 0.233 nan 8.230 nan 0.000 0.432 46 L N -1.266 120.016 121.223 0.098 0.000 2.046 46 L HA -0.202 4.138 4.340 0.000 0.000 0.208 46 L C 2.720 179.620 176.870 0.050 0.000 1.077 46 L CA 1.536 56.430 54.840 0.091 0.000 0.747 46 L CB -0.941 41.188 42.059 0.117 0.000 0.896 46 L HN 0.397 nan 8.230 nan 0.000 0.432 47 S N -0.354 115.370 115.700 0.040 0.000 2.383 47 S HA -0.146 4.325 4.470 0.000 0.000 0.229 47 S C 1.938 176.533 174.600 -0.009 0.000 1.030 47 S CA 1.313 59.528 58.200 0.024 0.000 1.002 47 S CB -0.100 63.115 63.200 0.024 0.000 0.829 47 S HN 0.187 nan 8.310 nan 0.000 0.467 48 V N 0.718 120.585 119.914 -0.079 0.000 2.379 48 V HA -0.154 3.966 4.120 0.000 0.000 0.245 48 V C 2.647 178.793 176.094 0.086 0.000 1.044 48 V CA 1.675 63.879 62.300 -0.159 0.000 1.036 48 V CB -0.940 30.743 31.823 -0.233 0.000 0.664 48 V HN 0.646 nan 8.190 nan 0.000 0.453 49 C N 0.911 120.276 119.300 0.108 0.000 2.413 49 C HA -0.181 4.279 4.460 0.000 0.000 0.276 49 C C 2.964 178.006 174.990 0.088 0.000 1.248 49 C CA 1.624 60.754 59.018 0.186 0.000 1.742 49 C CB -1.214 26.604 27.740 0.131 0.000 2.017 49 C HN 0.677 nan 8.230 nan 0.000 0.481 50 R N 0.915 121.432 120.500 0.028 0.000 2.092 50 R HA -0.091 4.249 4.340 0.000 0.000 0.231 50 R C 2.158 178.509 176.300 0.085 0.000 1.119 50 R CA 1.875 57.971 56.100 -0.008 0.000 0.970 50 R CB -0.872 29.415 30.300 -0.021 0.000 0.864 50 R HN 0.449 nan 8.270 nan 0.000 0.440 51 S N 0.757 116.572 115.700 0.193 0.000 2.356 51 S HA -0.189 4.281 4.470 0.000 0.000 0.223 51 S C 1.584 176.424 174.600 0.399 0.000 1.032 51 S CA 1.159 59.569 58.200 0.350 0.000 1.005 51 S CB -0.561 62.948 63.200 0.515 0.000 0.867 51 S HN 0.683 nan 8.310 nan 0.000 0.449 52 W N 1.882 123.221 121.300 0.064 0.000 2.379 52 W HA -0.077 4.583 4.660 0.000 0.000 0.307 52 W C 2.274 178.803 176.519 0.017 0.000 1.200 52 W CA 1.155 58.352 57.345 -0.246 0.000 1.297 52 W CB -0.798 28.485 29.460 -0.296 0.000 1.140 52 W HN 0.445 nan 8.180 nan 0.000 0.507 53 A N 1.412 124.117 122.820 -0.191 0.000 1.940 53 A HA -0.119 4.201 4.320 0.000 0.000 0.219 53 A C 2.165 179.597 177.584 -0.252 0.000 1.176 53 A CA 2.747 54.555 52.037 -0.380 0.000 0.631 53 A CB -1.323 17.327 19.000 -0.583 0.000 0.814 53 A HN 0.400 nan 8.150 nan 0.000 0.446 54 A N -1.776 120.984 122.820 -0.101 0.000 1.930 54 A HA -0.110 4.210 4.320 0.000 0.000 0.217 54 A C 1.986 179.553 177.584 -0.029 0.000 1.175 54 A CA 1.427 53.434 52.037 -0.049 0.000 0.627 54 A CB -0.826 18.194 19.000 0.034 0.000 0.815 54 A HN 0.867 nan 8.150 nan 0.000 0.443 55 W N 0.009 121.225 121.300 -0.141 0.000 2.381 55 W HA -0.200 4.460 4.660 0.000 0.000 0.301 55 W C 2.236 178.590 176.519 -0.274 0.000 1.205 55 W CA 1.651 58.890 57.345 -0.177 0.000 1.285 55 W CB -0.553 28.883 29.460 -0.040 0.000 1.133 55 W HN 0.337 nan 8.180 nan 0.000 0.521 56 C N 0.716 119.875 119.300 -0.234 0.000 2.413 56 C HA -0.215 4.245 4.460 0.000 0.000 0.277 56 C C 2.745 177.494 174.990 -0.402 0.000 1.228 56 C CA 1.785 60.534 59.018 -0.450 0.000 1.731 56 C CB -1.394 26.034 27.740 -0.521 0.000 2.042 56 C HN 0.427 nan 8.230 nan 0.000 0.468 57 K N 0.107 120.335 120.400 -0.286 0.000 2.034 57 K HA -0.232 4.088 4.320 0.000 0.000 0.214 57 K C 1.811 178.262 176.600 -0.248 0.000 1.051 57 K CA 1.690 57.847 56.287 -0.217 0.000 0.931 57 K CB -0.451 31.947 32.500 -0.169 0.000 0.715 57 K HN 0.330 nan 8.250 nan 0.000 0.446 58 L N 1.253 122.296 121.223 -0.300 0.000 2.275 58 L HA -0.067 4.273 4.340 0.000 0.000 0.215 58 L C 0.888 177.521 176.870 -0.396 0.000 1.119 58 L CA 1.631 56.289 54.840 -0.302 0.000 0.790 58 L CB -0.133 41.758 42.059 -0.281 0.000 0.919 58 L HN 0.247 nan 8.230 nan 0.000 0.443 59 N N -0.021 118.331 118.700 -0.580 0.000 2.204 59 N HA 0.078 4.818 4.740 0.000 0.000 0.219 59 N C -0.372 174.897 175.510 -0.401 0.000 1.151 59 N CA 0.154 52.840 53.050 -0.607 0.000 0.867 59 N CB 0.150 37.954 38.487 -1.139 0.000 1.043 59 N HN 0.306 nan 8.380 nan 0.000 0.516 60 N N 1.314 119.835 118.700 -0.299 0.000 2.714 60 N HA -0.165 4.575 4.740 0.000 0.000 0.253 60 N C -0.906 174.508 175.510 -0.160 0.000 1.024 60 N CA 0.672 53.611 53.050 -0.185 0.000 0.726 60 N CB -0.309 38.099 38.487 -0.132 0.000 0.908 60 N HN 0.173 nan 8.380 nan 0.000 0.542 61 R N 0.666 121.048 120.500 -0.197 0.000 2.873 61 R HA 0.444 4.784 4.340 0.000 0.000 0.264 61 R C 0.175 176.437 176.300 -0.063 0.000 1.026 61 R CA -0.836 55.200 56.100 -0.106 0.000 1.002 61 R CB 0.856 31.106 30.300 -0.083 0.000 1.174 61 R HN 0.125 nan 8.270 nan 0.000 0.488 62 K N 2.437 122.843 120.400 0.009 0.000 2.276 62 K HA 0.106 4.427 4.320 0.000 0.000 0.285 62 K C 1.027 177.683 176.600 0.093 0.000 1.062 62 K CA -0.443 55.873 56.287 0.048 0.000 0.918 62 K CB 0.572 33.089 32.500 0.029 0.000 1.055 62 K HN 0.649 nan 8.250 nan 0.000 0.477 63 W N 5.654 126.933 121.300 -0.035 0.000 2.519 63 W HA -0.003 4.657 4.660 0.000 0.000 0.266 63 W C -0.705 176.119 176.519 0.508 0.000 1.253 63 W CA 0.030 57.372 57.345 -0.004 0.000 1.274 63 W CB -0.187 29.162 29.460 -0.185 0.000 1.114 63 W HN 0.397 nan 8.180 nan 0.000 0.596 64 F N 2.156 121.731 119.950 -0.623 0.000 2.639 64 F HA 0.453 4.980 4.527 0.000 0.000 0.320 64 F C -2.551 173.010 175.800 -0.398 0.000 1.128 64 F CA -2.166 55.444 58.000 -0.649 0.000 1.037 64 F CB 0.838 38.958 39.000 -1.467 0.000 1.288 64 F HN -0.390 nan 8.300 nan 0.000 0.463 65 P HA 0.302 nan 4.420 nan 0.000 0.269 65 P C -1.205 176.007 177.300 -0.146 0.000 1.209 65 P CA -0.238 62.348 63.100 -0.858 0.000 0.776 65 P CB 0.743 32.117 31.700 -0.543 0.000 0.876 66 A N 2.064 124.993 122.820 0.182 0.000 2.354 66 A HA 0.152 4.472 4.320 0.000 0.000 0.281 66 A C 0.298 177.906 177.584 0.041 0.000 1.174 66 A CA -0.355 51.830 52.037 0.246 0.000 0.828 66 A CB -0.303 18.807 19.000 0.182 0.000 1.099 66 A HN 0.546 nan 8.150 nan 0.000 0.516 67 E N 3.149 123.425 120.200 0.127 0.000 2.316 67 E HA 0.129 4.479 4.350 0.000 0.000 0.275 67 E C -1.495 175.143 176.600 0.063 0.000 1.029 67 E CA -1.808 54.630 56.400 0.064 0.000 0.871 67 E CB 0.930 30.685 29.700 0.091 0.000 1.022 67 E HN 0.420 nan 8.360 nan 0.000 0.418 68 P HA -0.228 nan 4.420 nan 0.000 0.216 68 P C 0.696 178.019 177.300 0.039 0.000 1.154 68 P CA 1.213 64.304 63.100 -0.016 0.000 0.865 68 P CB 0.288 31.972 31.700 -0.028 0.000 0.789 69 E N -0.697 119.545 120.200 0.071 0.000 2.204 69 E HA -0.145 4.205 4.350 0.000 0.000 0.194 69 E C 1.498 178.206 176.600 0.180 0.000 0.989 69 E CA 0.997 57.458 56.400 0.101 0.000 0.824 69 E CB -0.661 29.093 29.700 0.091 0.000 0.756 69 E HN 0.391 nan 8.360 nan 0.000 0.477 70 D N 0.108 120.659 120.400 0.252 0.000 2.137 70 D HA -0.070 4.570 4.640 0.000 0.000 0.202 70 D C 2.161 178.726 176.300 0.442 0.000 0.970 70 D CA 0.491 54.763 54.000 0.453 0.000 0.837 70 D CB -0.092 41.041 40.800 0.555 0.000 0.981 70 D HN 0.010 nan 8.370 nan 0.000 0.475 71 V N 1.484 121.547 119.914 0.249 0.000 2.295 71 V HA -0.243 3.877 4.120 0.000 0.000 0.246 71 V C 2.629 178.747 176.094 0.039 0.000 1.049 71 V CA 1.682 63.982 62.300 -0.000 0.000 1.024 71 V CB -0.503 31.192 31.823 -0.213 0.000 0.648 71 V HN 0.124 nan 8.190 nan 0.000 0.447 72 R N 0.184 120.711 120.500 0.044 0.000 2.083 72 R HA -0.225 4.115 4.340 0.000 0.000 0.237 72 R C 2.058 178.390 176.300 0.052 0.000 1.137 72 R CA 2.330 58.449 56.100 0.031 0.000 0.951 72 R CB -0.478 29.843 30.300 0.035 0.000 0.851 72 R HN 0.502 nan 8.270 nan 0.000 0.434 73 D N -0.471 120.005 120.400 0.127 0.000 2.123 73 D HA -0.213 4.427 4.640 0.000 0.000 0.196 73 D C 1.612 177.918 176.300 0.011 0.000 0.992 73 D CA 1.273 55.382 54.000 0.181 0.000 0.833 73 D CB -0.491 40.561 40.800 0.419 0.000 0.954 73 D HN 0.320 nan 8.370 nan 0.000 0.455 74 Y N 1.448 121.470 120.300 -0.464 0.000 2.145 74 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 74 Y C 2.193 177.923 175.900 -0.283 0.000 1.145 74 Y CA 1.227 58.829 58.100 -0.829 0.000 1.148 74 Y CB -0.491 37.561 38.460 -0.680 0.000 0.981 74 Y HN -0.077 nan 8.280 nan 0.000 0.507 75 L N -0.548 120.526 121.223 -0.249 0.000 2.042 75 L HA -0.267 4.073 4.340 0.000 0.000 0.210 75 L C 2.488 179.225 176.870 -0.220 0.000 1.076 75 L CA 1.479 56.152 54.840 -0.280 0.000 0.749 75 L CB -0.795 41.180 42.059 -0.139 0.000 0.893 75 L HN 0.290 nan 8.230 nan 0.000 0.432 76 L N -1.343 119.816 121.223 -0.106 0.000 2.131 76 L HA -0.262 4.078 4.340 0.000 0.000 0.210 76 L C 2.629 179.478 176.870 -0.036 0.000 1.092 76 L CA 1.289 56.099 54.840 -0.050 0.000 0.759 76 L CB -0.625 41.444 42.059 0.017 0.000 0.903 76 L HN 0.260 nan 8.230 nan 0.000 0.435 77 Y N 0.538 120.741 120.300 -0.161 0.000 2.200 77 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 77 Y C 2.272 178.042 175.900 -0.217 0.000 1.137 77 Y CA 1.310 59.340 58.100 -0.116 0.000 1.163 77 Y CB -0.185 38.257 38.460 -0.029 0.000 0.988 77 Y HN -0.028 nan 8.280 nan 0.000 0.518 78 L N 0.572 121.503 121.223 -0.487 0.000 2.079 78 L HA -0.275 4.065 4.340 0.000 0.000 0.210 78 L C 2.761 179.386 176.870 -0.408 0.000 1.081 78 L CA 1.967 56.453 54.840 -0.590 0.000 0.752 78 L CB -0.767 40.902 42.059 -0.650 0.000 0.896 78 L HN 0.382 nan 8.230 nan 0.000 0.433 79 Q N 0.226 119.852 119.800 -0.289 0.000 2.050 79 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 79 Q C 2.283 178.176 176.000 -0.179 0.000 0.980 79 Q CA 1.885 57.570 55.803 -0.197 0.000 0.840 79 Q CB -0.086 28.571 28.738 -0.134 0.000 0.898 79 Q HN 0.522 nan 8.270 nan 0.000 0.424 80 A N 0.793 123.508 122.820 -0.174 0.000 2.015 80 A HA -0.119 4.201 4.320 0.000 0.000 0.219 80 A C 1.911 179.386 177.584 -0.181 0.000 1.163 80 A CA 0.971 52.928 52.037 -0.133 0.000 0.646 80 A CB -0.374 18.587 19.000 -0.066 0.000 0.806 80 A HN 0.319 nan 8.150 nan 0.000 0.448 81 R N -1.213 119.102 120.500 -0.309 0.000 2.339 81 R HA 0.053 4.393 4.340 0.000 0.000 0.199 81 R C 1.308 177.492 176.300 -0.193 0.000 1.018 81 R CA 0.565 56.487 56.100 -0.296 0.000 1.036 81 R CB -0.295 29.734 30.300 -0.452 0.000 0.899 81 R HN 0.714 nan 8.270 nan 0.000 0.473 82 G N 0.987 109.685 108.800 -0.170 0.000 2.143 82 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 82 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 82 G C 0.150 174.974 174.900 -0.125 0.000 0.991 82 G CA -0.162 44.864 45.100 -0.123 0.000 0.689 82 G HN 0.177 nan 8.290 nan 0.000 0.522 83 L N 0.397 121.521 121.223 -0.164 0.000 2.464 83 L HA 0.551 4.891 4.340 0.000 0.000 0.264 83 L C 1.448 178.243 176.870 -0.126 0.000 1.199 83 L CA -0.143 54.605 54.840 -0.153 0.000 0.818 83 L CB 0.575 42.504 42.059 -0.217 0.000 1.102 83 L HN 0.371 nan 8.230 nan 0.000 0.473 84 A N 2.046 124.808 122.820 -0.097 0.000 2.406 84 A HA 0.210 4.530 4.320 0.000 0.000 0.243 84 A C 1.156 178.692 177.584 -0.079 0.000 1.082 84 A CA -0.444 51.548 52.037 -0.074 0.000 0.786 84 A CB 0.539 19.508 19.000 -0.052 0.000 1.029 84 A HN 0.589 nan 8.150 nan 0.000 0.495 85 V N 1.762 121.637 119.914 -0.064 0.000 2.343 85 V HA -0.181 3.939 4.120 0.000 0.000 0.247 85 V C 2.438 178.503 176.094 -0.049 0.000 1.051 85 V CA 2.135 64.398 62.300 -0.062 0.000 1.036 85 V CB -0.648 31.144 31.823 -0.050 0.000 0.654 85 V HN 0.856 nan 8.190 nan 0.000 0.451 86 K N -0.044 120.335 120.400 -0.035 0.000 2.147 86 K HA -0.119 4.201 4.320 0.000 0.000 0.205 86 K C 2.207 178.805 176.600 -0.003 0.000 1.049 86 K CA 1.712 57.988 56.287 -0.019 0.000 0.936 86 K CB -0.814 31.677 32.500 -0.015 0.000 0.722 86 K HN 0.514 nan 8.250 nan 0.000 0.446 87 T N 1.899 116.445 114.554 -0.012 0.000 2.701 87 T HA -0.050 4.300 4.350 0.000 0.000 0.263 87 T C 2.067 176.775 174.700 0.014 0.000 1.040 87 T CA 1.152 63.262 62.100 0.017 0.000 1.147 87 T CB -0.187 68.660 68.868 -0.036 0.000 0.865 87 T HN 0.133 nan 8.240 nan 0.000 0.426 88 I N 1.040 121.551 120.570 -0.098 0.000 2.264 88 I HA -0.220 3.950 4.170 0.000 0.000 0.248 88 I C 2.784 178.883 176.117 -0.031 0.000 1.111 88 I CA 1.356 62.570 61.300 -0.143 0.000 1.382 88 I CB -0.458 37.434 38.000 -0.180 0.000 1.060 88 I HN 0.292 nan 8.210 nan 0.000 0.418 89 Q N 0.087 119.879 119.800 -0.014 0.000 2.167 89 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 89 Q C 2.202 178.224 176.000 0.037 0.000 0.970 89 Q CA 1.448 57.253 55.803 0.002 0.000 0.855 89 Q CB -0.079 28.654 28.738 -0.008 0.000 0.911 89 Q HN 0.407 nan 8.270 nan 0.000 0.438 90 Q N -0.029 119.815 119.800 0.072 0.000 2.084 90 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 90 Q C 1.571 177.636 176.000 0.108 0.000 0.978 90 Q CA 1.657 57.510 55.803 0.084 0.000 0.844 90 Q CB -0.084 28.714 28.738 0.101 0.000 0.898 90 Q HN 0.533 nan 8.270 nan 0.000 0.426 91 H N -0.749 118.331 119.070 0.016 0.000 2.321 91 H HA -0.125 4.431 4.556 0.000 0.000 0.300 91 H C 1.984 177.323 175.328 0.019 0.000 1.087 91 H CA 1.317 57.403 56.048 0.064 0.000 1.319 91 H CB -0.036 29.800 29.762 0.122 0.000 1.379 91 H HN 0.281 nan 8.280 nan 0.000 0.501 92 L N 1.091 122.380 121.223 0.110 0.000 2.013 92 L HA -0.098 4.242 4.340 0.000 0.000 0.212 92 L C 2.559 179.416 176.870 -0.022 0.000 1.073 92 L CA 2.135 56.976 54.840 0.001 0.000 0.753 92 L CB -1.123 40.923 42.059 -0.021 0.000 0.890 92 L HN 0.243 nan 8.230 nan 0.000 0.432 93 G N -1.557 107.241 108.800 -0.003 0.000 2.418 93 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 93 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 93 G C 1.406 176.291 174.900 -0.026 0.000 1.158 93 G CA 0.589 45.680 45.100 -0.015 0.000 0.771 93 G HN 0.466 nan 8.290 nan 0.000 0.545 94 Q N 0.163 119.946 119.800 -0.028 0.000 2.084 94 Q HA 0.040 4.380 4.340 0.000 0.000 0.202 94 Q C 2.809 178.799 176.000 -0.017 0.000 0.978 94 Q CA 0.706 56.482 55.803 -0.045 0.000 0.844 94 Q CB -0.522 28.181 28.738 -0.057 0.000 0.898 94 Q HN 0.507 nan 8.270 nan 0.000 0.426 95 L N 0.957 122.165 121.223 -0.026 0.000 2.042 95 L HA -0.225 4.115 4.340 0.000 0.000 0.210 95 L C 2.051 178.974 176.870 0.089 0.000 1.076 95 L CA 1.039 55.878 54.840 -0.001 0.000 0.749 95 L CB -0.607 41.318 42.059 -0.223 0.000 0.893 95 L HN 0.214 nan 8.230 nan 0.000 0.432 96 N N -0.157 118.538 118.700 -0.009 0.000 2.104 96 N HA -0.240 4.500 4.740 0.000 0.000 0.190 96 N C 1.804 177.343 175.510 0.048 0.000 1.024 96 N CA 1.504 54.554 53.050 0.000 0.000 0.853 96 N CB -0.252 38.217 38.487 -0.030 0.000 1.008 96 N HN 0.340 nan 8.380 nan 0.000 0.424 97 M N -0.121 119.487 119.600 0.013 0.000 2.156 97 M HA -0.098 4.382 4.480 0.000 0.000 0.264 97 M C 1.887 178.187 176.300 -0.000 0.000 1.067 97 M CA 1.046 56.333 55.300 -0.022 0.000 1.131 97 M CB -0.063 32.474 32.600 -0.105 0.000 1.368 97 M HN 0.082 nan 8.290 nan 0.000 0.416 98 L N 0.379 121.624 121.223 0.037 0.000 2.012 98 L HA -0.245 4.095 4.340 0.000 0.000 0.210 98 L C 2.010 178.940 176.870 0.100 0.000 1.073 98 L CA 2.215 57.085 54.840 0.050 0.000 0.748 98 L CB -1.022 41.102 42.059 0.109 0.000 0.891 98 L HN 0.355 nan 8.230 nan 0.000 0.431 99 H N -1.114 118.030 119.070 0.123 0.000 2.326 99 H HA -0.078 4.478 4.556 0.000 0.000 0.301 99 H C 2.395 177.753 175.328 0.050 0.000 1.081 99 H CA 1.917 58.020 56.048 0.092 0.000 1.334 99 H CB -0.158 29.593 29.762 -0.017 0.000 1.385 99 H HN 0.248 nan 8.280 nan 0.000 0.504 100 R N 0.971 121.557 120.500 0.144 0.000 2.105 100 R HA -0.077 4.263 4.340 0.000 0.000 0.239 100 R C 1.623 177.965 176.300 0.070 0.000 1.135 100 R CA 1.377 57.526 56.100 0.082 0.000 0.967 100 R CB 0.071 30.403 30.300 0.054 0.000 0.861 100 R HN 0.276 nan 8.270 nan 0.000 0.442 101 R N -0.515 120.020 120.500 0.058 0.000 2.299 101 R HA 0.096 4.436 4.340 0.000 0.000 0.197 101 R C 1.739 178.079 176.300 0.066 0.000 0.971 101 R CA 0.474 56.607 56.100 0.055 0.000 1.030 101 R CB 0.340 30.655 30.300 0.026 0.000 0.932 101 R HN 0.138 nan 8.270 nan 0.000 0.477 102 S N -0.332 115.415 115.700 0.079 0.000 2.461 102 S HA 0.046 4.516 4.470 0.000 0.000 0.228 102 S C 1.375 176.024 174.600 0.082 0.000 1.005 102 S CA 0.882 59.141 58.200 0.098 0.000 0.942 102 S CB 0.553 63.860 63.200 0.179 0.000 0.776 102 S HN 0.646 nan 8.310 nan 0.000 0.514 103 G N 0.910 109.753 108.800 0.071 0.000 2.141 103 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 103 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 103 G C -0.015 174.913 174.900 0.047 0.000 0.982 103 G CA -0.013 45.120 45.100 0.055 0.000 0.662 103 G HN 0.419 nan 8.290 nan 0.000 0.527 104 L N 0.424 121.682 121.223 0.058 0.000 2.416 104 L HA 0.508 4.848 4.340 0.000 0.000 0.262 104 L C -1.747 175.156 176.870 0.055 0.000 1.093 104 L CA -2.381 52.486 54.840 0.045 0.000 0.801 104 L CB 0.793 42.869 42.059 0.029 0.000 1.191 104 L HN -0.153 nan 8.230 nan 0.000 0.459 105 P HA 0.095 nan 4.420 nan 0.000 0.268 105 P C -1.023 176.255 177.300 -0.037 0.000 1.204 105 P CA -0.090 63.004 63.100 -0.011 0.000 0.768 105 P CB 0.411 32.089 31.700 -0.037 0.000 0.842 106 R N 5.179 125.650 120.500 -0.049 0.000 2.594 106 R HA 0.105 4.445 4.340 0.000 0.000 0.272 106 R C -1.391 174.783 176.300 -0.209 0.000 1.074 106 R CA -1.066 54.967 56.100 -0.112 0.000 1.105 106 R CB -0.689 29.575 30.300 -0.061 0.000 1.008 106 R HN 0.387 nan 8.270 nan 0.000 0.472 107 P HA -0.194 nan 4.420 nan 0.000 0.216 107 P C 0.567 177.773 177.300 -0.156 0.000 1.154 107 P CA 1.492 64.426 63.100 -0.276 0.000 0.865 107 P CB 0.192 31.698 31.700 -0.324 0.000 0.789 108 S N -0.980 114.645 115.700 -0.125 0.000 2.603 108 S HA -0.081 4.389 4.470 0.000 0.000 0.229 108 S C 1.129 175.692 174.600 -0.062 0.000 0.972 108 S CA 0.713 58.865 58.200 -0.080 0.000 0.935 108 S CB -0.829 62.333 63.200 -0.063 0.000 0.769 108 S HN 0.227 nan 8.310 nan 0.000 0.536 109 D N 1.734 122.093 120.400 -0.068 0.000 2.363 109 D HA 0.026 4.666 4.640 0.000 0.000 0.220 109 D C 0.867 177.140 176.300 -0.045 0.000 0.994 109 D CA 0.272 54.242 54.000 -0.049 0.000 0.890 109 D CB 0.088 40.860 40.800 -0.046 0.000 0.906 109 D HN 0.465 nan 8.370 nan 0.000 0.530 110 S N -0.263 115.405 115.700 -0.054 0.000 2.608 110 S HA 0.288 4.758 4.470 0.000 0.000 0.291 110 S C 0.989 175.568 174.600 -0.035 0.000 1.146 110 S CA -0.790 57.385 58.200 -0.042 0.000 1.043 110 S CB 2.141 65.314 63.200 -0.046 0.000 1.037 110 S HN -0.227 nan 8.310 nan 0.000 0.520 111 N N 1.620 120.305 118.700 -0.025 0.000 2.120 111 N HA -0.055 4.685 4.740 0.000 0.000 0.188 111 N C 2.005 177.504 175.510 -0.020 0.000 1.024 111 N CA 1.601 54.639 53.050 -0.020 0.000 0.852 111 N CB -1.078 37.400 38.487 -0.014 0.000 1.003 111 N HN 0.857 nan 8.380 nan 0.000 0.424 112 A N 0.244 123.054 122.820 -0.017 0.000 1.948 112 A HA -0.125 4.195 4.320 0.000 0.000 0.220 112 A C 2.403 179.976 177.584 -0.018 0.000 1.177 112 A CA 1.632 53.663 52.037 -0.010 0.000 0.636 112 A CB -0.559 18.441 19.000 -0.001 0.000 0.815 112 A HN 0.144 nan 8.150 nan 0.000 0.449 113 V N 0.016 119.910 119.914 -0.033 0.000 2.436 113 V HA -0.125 3.996 4.120 0.000 0.000 0.240 113 V C 2.887 178.954 176.094 -0.044 0.000 1.040 113 V CA 1.864 64.137 62.300 -0.045 0.000 1.052 113 V CB -0.560 31.220 31.823 -0.072 0.000 0.707 113 V HN 0.760 nan 8.190 nan 0.000 0.469 114 S N 0.449 116.124 115.700 -0.042 0.000 2.382 114 S HA -0.173 4.297 4.470 0.000 0.000 0.228 114 S C 1.967 176.549 174.600 -0.031 0.000 1.027 114 S CA 1.252 59.430 58.200 -0.037 0.000 0.991 114 S CB -0.561 62.620 63.200 -0.033 0.000 0.823 114 S HN 0.287 nan 8.310 nan 0.000 0.469 115 L N 1.324 122.531 121.223 -0.026 0.000 2.017 115 L HA 0.096 4.436 4.340 0.000 0.000 0.208 115 L C 2.777 179.632 176.870 -0.024 0.000 1.073 115 L CA 1.104 55.931 54.840 -0.022 0.000 0.745 115 L CB -1.299 40.750 42.059 -0.017 0.000 0.894 115 L HN 0.319 nan 8.230 nan 0.000 0.432 116 V N -0.878 119.021 119.914 -0.025 0.000 2.515 116 V HA -0.307 3.813 4.120 0.000 0.000 0.250 116 V C 2.506 178.577 176.094 -0.038 0.000 1.058 116 V CA 1.540 63.823 62.300 -0.027 0.000 1.064 116 V CB -0.071 31.738 31.823 -0.024 0.000 0.675 116 V HN 0.461 nan 8.190 nan 0.000 0.461 117 M N 0.271 119.847 119.600 -0.041 0.000 2.067 117 M HA -0.169 4.311 4.480 0.000 0.000 0.260 117 M C 2.156 178.432 176.300 -0.040 0.000 1.069 117 M CA 1.983 57.255 55.300 -0.045 0.000 1.117 117 M CB -0.615 31.959 32.600 -0.044 0.000 1.334 117 M HN 0.211 nan 8.290 nan 0.000 0.407 118 R N -0.894 119.587 120.500 -0.033 0.000 2.091 118 R HA -0.185 4.155 4.340 0.000 0.000 0.238 118 R C 2.455 178.737 176.300 -0.029 0.000 1.136 118 R CA 1.915 57.997 56.100 -0.029 0.000 0.959 118 R CB -0.737 29.549 30.300 -0.024 0.000 0.856 118 R HN 0.466 nan 8.270 nan 0.000 0.437 119 R N 1.224 121.707 120.500 -0.028 0.000 2.083 119 R HA -0.145 4.195 4.340 0.000 0.000 0.237 119 R C 2.148 178.428 176.300 -0.033 0.000 1.137 119 R CA 1.620 57.703 56.100 -0.027 0.000 0.951 119 R CB -0.285 30.001 30.300 -0.023 0.000 0.851 119 R HN 0.202 nan 8.270 nan 0.000 0.434 120 I N 0.745 121.290 120.570 -0.042 0.000 2.315 120 I HA -0.259 3.912 4.170 0.000 0.000 0.248 120 I C 2.641 178.728 176.117 -0.050 0.000 1.117 120 I CA 1.452 62.720 61.300 -0.052 0.000 1.404 120 I CB -0.223 37.735 38.000 -0.070 0.000 1.071 120 I HN 0.259 nan 8.210 nan 0.000 0.419 121 R N 1.397 121.870 120.500 -0.046 0.000 2.073 121 R HA -0.106 4.235 4.340 0.000 0.000 0.229 121 R C 2.037 178.316 176.300 -0.036 0.000 1.120 121 R CA 1.484 57.559 56.100 -0.042 0.000 0.967 121 R CB -0.463 29.814 30.300 -0.038 0.000 0.862 121 R HN 0.128 nan 8.270 nan 0.000 0.436 122 K N 0.555 120.935 120.400 -0.032 0.000 2.026 122 K HA -0.137 4.183 4.320 0.000 0.000 0.208 122 K C 2.103 178.686 176.600 -0.028 0.000 1.048 122 K CA 2.055 58.325 56.287 -0.028 0.000 0.929 122 K CB -0.100 32.386 32.500 -0.024 0.000 0.713 122 K HN 0.405 nan 8.250 nan 0.000 0.439 123 E N 0.595 120.777 120.200 -0.030 0.000 2.051 123 E HA -0.171 4.179 4.350 0.000 0.000 0.192 123 E C 1.848 178.428 176.600 -0.033 0.000 0.991 123 E CA 1.214 57.597 56.400 -0.029 0.000 0.799 123 E CB -0.040 29.642 29.700 -0.030 0.000 0.748 123 E HN 0.225 nan 8.360 nan 0.000 0.449 124 N N 0.056 118.733 118.700 -0.039 0.000 2.120 124 N HA -0.133 4.607 4.740 0.000 0.000 0.188 124 N C 1.771 177.260 175.510 -0.036 0.000 1.024 124 N CA 0.795 53.820 53.050 -0.041 0.000 0.852 124 N CB -0.307 38.150 38.487 -0.050 0.000 1.003 124 N HN -0.024 nan 8.380 nan 0.000 0.424 125 V N 1.320 121.214 119.914 -0.033 0.000 2.270 125 V HA -0.194 3.926 4.120 0.000 0.000 0.245 125 V C 1.436 177.515 176.094 -0.026 0.000 1.043 125 V CA 1.671 63.953 62.300 -0.030 0.000 1.014 125 V CB -0.565 31.240 31.823 -0.029 0.000 0.645 125 V HN 0.215 nan 8.190 nan 0.000 0.447 126 D N 0.668 121.053 120.400 -0.025 0.000 2.228 126 D HA -0.153 4.487 4.640 0.000 0.000 0.203 126 D C 1.824 178.111 176.300 -0.022 0.000 0.988 126 D CA 1.642 55.629 54.000 -0.022 0.000 0.864 126 D CB -0.213 40.575 40.800 -0.020 0.000 0.928 126 D HN 0.500 nan 8.370 nan 0.000 0.469 127 A N -1.144 121.661 122.820 -0.024 0.000 2.275 127 A HA 0.515 4.835 4.320 0.000 0.000 0.212 127 A C 1.701 179.270 177.584 -0.024 0.000 1.201 127 A CA 0.899 52.922 52.037 -0.024 0.000 0.843 127 A CB 0.204 19.189 19.000 -0.027 0.000 0.873 127 A HN 0.247 nan 8.150 nan 0.000 0.492 128 G N -0.583 108.202 108.800 -0.024 0.000 2.229 128 G HA2 -0.194 3.767 3.960 0.000 0.000 0.189 128 G HA3 -0.194 3.767 3.960 0.000 0.000 0.189 128 G C 0.040 174.925 174.900 -0.024 0.000 1.000 128 G CA 0.110 45.196 45.100 -0.023 0.000 0.663 128 G HN 0.667 nan 8.290 nan 0.000 0.493 129 E N 1.620 121.803 120.200 -0.028 0.000 2.366 129 E HA 0.421 4.771 4.350 0.000 0.000 0.266 129 E C 0.667 177.250 176.600 -0.028 0.000 1.015 129 E CA -0.343 56.039 56.400 -0.029 0.000 0.906 129 E CB 0.365 30.044 29.700 -0.035 0.000 0.979 129 E HN 0.504 nan 8.360 nan 0.000 0.443 130 R N 2.809 123.294 120.500 -0.025 0.000 2.725 130 R HA 0.554 4.894 4.340 0.000 0.000 0.277 130 R C -1.356 174.931 176.300 -0.022 0.000 0.987 130 R CA -0.642 55.442 56.100 -0.027 0.000 0.901 130 R CB 0.734 31.018 30.300 -0.028 0.000 1.207 130 R HN 0.388 nan 8.270 nan 0.000 0.463 131 A N 3.488 126.291 122.820 -0.028 0.000 2.520 131 A HA 0.278 4.598 4.320 0.000 0.000 0.245 131 A C -0.056 177.516 177.584 -0.020 0.000 1.072 131 A CA -0.119 51.905 52.037 -0.023 0.000 0.761 131 A CB 0.090 19.066 19.000 -0.039 0.000 1.004 131 A HN 0.585 nan 8.150 nan 0.000 0.499 132 K N 0.820 121.236 120.400 0.027 0.000 2.127 132 K HA 0.461 4.782 4.320 0.000 0.000 0.240 132 K C 0.053 176.603 176.600 -0.083 0.000 1.024 132 K CA -0.210 56.105 56.287 0.047 0.000 0.918 132 K CB 0.699 33.332 32.500 0.222 0.000 1.108 132 K HN 0.871 nan 8.250 nan 0.000 0.485 133 Q N -0.605 119.000 119.800 -0.325 0.000 2.377 133 Q HA 0.518 4.858 4.340 0.000 0.000 0.279 133 Q C -1.464 173.846 176.000 -1.150 0.000 1.049 133 Q CA -0.708 54.730 55.803 -0.608 0.000 0.825 133 Q CB 2.023 30.564 28.738 -0.328 0.000 1.401 133 Q HN 0.691 nan 8.270 nan 0.000 0.404 134 A N 2.235 124.353 122.820 -1.170 0.000 2.561 134 A HA 0.153 4.473 4.320 0.000 0.000 0.234 134 A C -0.271 177.148 177.584 -0.275 0.000 1.055 134 A CA -0.164 51.407 52.037 -0.778 0.000 0.756 134 A CB -0.035 18.827 19.000 -0.231 0.000 0.986 134 A HN 0.681 nan 8.150 nan 0.000 0.505 135 L N 2.652 123.843 121.223 -0.054 0.000 2.559 135 L HA 0.366 4.706 4.340 0.000 0.000 0.274 135 L C 0.899 177.939 176.870 0.283 0.000 1.205 135 L CA 0.782 55.686 54.840 0.107 0.000 0.907 135 L CB 0.027 42.144 42.059 0.097 0.000 1.153 135 L HN 0.863 nan 8.230 nan 0.000 0.490 136 A N 5.489 128.453 122.820 0.241 0.000 2.511 136 A HA 0.194 4.514 4.320 0.000 0.000 0.242 136 A C -0.550 177.267 177.584 0.390 0.000 1.069 136 A CA -0.075 52.111 52.037 0.249 0.000 0.763 136 A CB -0.384 18.715 19.000 0.165 0.000 1.001 136 A HN 0.674 nan 8.150 nan 0.000 0.498 137 F N 2.346 122.282 119.950 -0.023 0.000 2.347 137 F HA 0.460 4.987 4.527 0.000 0.000 0.366 137 F C 0.164 175.930 175.800 -0.057 0.000 1.107 137 F CA -0.263 57.544 58.000 -0.322 0.000 1.058 137 F CB 0.864 39.487 39.000 -0.628 0.000 1.236 137 F HN 0.763 nan 8.300 nan 0.000 0.456 138 E N 2.986 122.968 120.200 -0.363 0.000 2.303 138 E HA 0.318 4.668 4.350 0.000 0.000 0.254 138 E C 0.523 176.799 176.600 -0.541 0.000 0.979 138 E CA -0.963 55.331 56.400 -0.177 0.000 0.843 138 E CB 1.186 30.878 29.700 -0.014 0.000 1.245 138 E HN 0.502 nan 8.360 nan 0.000 0.413 139 R N 0.554 120.842 120.500 -0.353 0.000 2.096 139 R HA -0.186 4.155 4.340 0.000 0.000 0.240 139 R C 2.101 178.236 176.300 -0.274 0.000 1.139 139 R CA 2.986 58.853 56.100 -0.388 0.000 0.952 139 R CB -1.303 28.972 30.300 -0.042 0.000 0.854 139 R HN 0.771 nan 8.270 nan 0.000 0.436 140 T N -1.383 113.069 114.554 -0.170 0.000 2.720 140 T HA -0.151 4.199 4.350 0.000 0.000 0.268 140 T C 1.419 176.021 174.700 -0.163 0.000 1.037 140 T CA 1.601 63.630 62.100 -0.117 0.000 1.144 140 T CB -0.502 68.343 68.868 -0.037 0.000 0.864 140 T HN 0.284 nan 8.240 nan 0.000 0.444 141 D N 0.577 120.810 120.400 -0.278 0.000 2.097 141 D HA -0.042 4.598 4.640 0.000 0.000 0.197 141 D C 1.769 177.779 176.300 -0.483 0.000 0.984 141 D CA 0.931 54.717 54.000 -0.357 0.000 0.826 141 D CB -0.505 39.906 40.800 -0.648 0.000 0.973 141 D HN 0.381 nan 8.370 nan 0.000 0.460 142 F N 2.680 122.064 119.950 -0.943 0.000 2.065 142 F HA -0.217 4.310 4.527 0.000 0.000 0.298 142 F C 1.817 177.480 175.800 -0.228 0.000 1.112 142 F CA 1.497 59.191 58.000 -0.510 0.000 1.212 142 F CB -0.378 38.257 39.000 -0.609 0.000 0.975 142 F HN -0.204 nan 8.300 nan 0.000 0.476 143 D N -0.110 120.058 120.400 -0.386 0.000 2.133 143 D HA -0.257 4.383 4.640 0.000 0.000 0.195 143 D C 2.250 178.398 176.300 -0.253 0.000 0.997 143 D CA 1.602 55.387 54.000 -0.358 0.000 0.840 143 D CB -0.640 40.040 40.800 -0.200 0.000 0.947 143 D HN 0.513 nan 8.370 nan 0.000 0.452 144 Q N 0.425 120.126 119.800 -0.164 0.000 2.084 144 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 144 Q C 2.118 178.077 176.000 -0.068 0.000 0.978 144 Q CA 1.160 56.910 55.803 -0.088 0.000 0.844 144 Q CB 0.145 28.865 28.738 -0.029 0.000 0.898 144 Q HN 0.098 nan 8.270 nan 0.000 0.426 145 V N 0.768 120.658 119.914 -0.039 0.000 2.358 145 V HA -0.222 3.898 4.120 0.000 0.000 0.246 145 V C 2.490 178.549 176.094 -0.058 0.000 1.047 145 V CA 1.911 64.230 62.300 0.031 0.000 1.035 145 V CB -0.678 31.263 31.823 0.196 0.000 0.658 145 V HN 0.359 nan 8.190 nan 0.000 0.452 146 R N 0.638 121.006 120.500 -0.220 0.000 2.080 146 R HA -0.214 4.127 4.340 0.000 0.000 0.236 146 R C 2.746 178.953 176.300 -0.155 0.000 1.137 146 R CA 2.125 58.064 56.100 -0.267 0.000 0.943 146 R CB -0.534 29.429 30.300 -0.560 0.000 0.846 146 R HN 0.683 nan 8.270 nan 0.000 0.431 147 S N 0.637 116.246 115.700 -0.152 0.000 2.374 147 S HA -0.162 4.308 4.470 0.000 0.000 0.227 147 S C 2.105 176.669 174.600 -0.059 0.000 1.037 147 S CA 1.110 59.252 58.200 -0.095 0.000 1.024 147 S CB -0.496 62.651 63.200 -0.088 0.000 0.861 147 S HN 0.282 nan 8.310 nan 0.000 0.456 148 L N 0.045 121.239 121.223 -0.049 0.000 2.083 148 L HA 0.116 4.456 4.340 0.000 0.000 0.209 148 L C 2.490 179.353 176.870 -0.012 0.000 1.083 148 L CA 1.860 56.684 54.840 -0.025 0.000 0.752 148 L CB -0.693 41.357 42.059 -0.015 0.000 0.899 148 L HN 0.506 nan 8.230 nan 0.000 0.433 149 M N -1.405 118.189 119.600 -0.010 0.000 2.421 149 M HA -0.019 4.461 4.480 0.000 0.000 0.258 149 M C 1.794 178.102 176.300 0.012 0.000 1.122 149 M CA 0.077 55.383 55.300 0.010 0.000 1.078 149 M CB 0.241 32.857 32.600 0.028 0.000 1.380 149 M HN 0.164 nan 8.290 nan 0.000 0.499 150 E N 0.554 120.751 120.200 -0.006 0.000 2.265 150 E HA -0.177 4.173 4.350 0.000 0.000 0.196 150 E C 0.906 177.516 176.600 0.016 0.000 0.996 150 E CA 1.069 57.471 56.400 0.004 0.000 0.832 150 E CB -0.336 29.351 29.700 -0.021 0.000 0.756 150 E HN 0.479 nan 8.360 nan 0.000 0.491 151 N N 0.890 119.596 118.700 0.011 0.000 2.422 151 N HA -0.020 4.720 4.740 0.000 0.000 0.181 151 N C 0.381 175.906 175.510 0.024 0.000 1.080 151 N CA 0.259 53.318 53.050 0.015 0.000 0.893 151 N CB 0.486 38.977 38.487 0.007 0.000 0.973 151 N HN 0.057 nan 8.380 nan 0.000 0.456 152 S N 0.741 116.458 115.700 0.029 0.000 2.572 152 S HA 0.025 4.495 4.470 0.000 0.000 0.279 152 S C 0.409 175.038 174.600 0.049 0.000 1.341 152 S CA -0.062 58.160 58.200 0.037 0.000 1.043 152 S CB 0.716 63.940 63.200 0.040 0.000 0.887 152 S HN 0.095 nan 8.310 nan 0.000 0.516 153 D N 1.962 122.391 120.400 0.048 0.000 2.469 153 D HA 0.129 4.769 4.640 0.000 0.000 0.213 153 D C -0.015 176.325 176.300 0.066 0.000 1.135 153 D CA -0.019 54.014 54.000 0.055 0.000 0.834 153 D CB 0.234 41.059 40.800 0.041 0.000 1.009 153 D HN 0.487 nan 8.370 nan 0.000 0.507 154 R N 0.629 121.169 120.500 0.066 0.000 2.442 154 R HA 0.109 4.449 4.340 0.000 0.000 0.291 154 R C 1.146 177.513 176.300 0.113 0.000 1.069 154 R CA -0.247 55.898 56.100 0.075 0.000 1.022 154 R CB 1.117 31.453 30.300 0.060 0.000 0.976 154 R HN 0.034 nan 8.270 nan 0.000 0.443 155 C N 2.737 122.120 119.300 0.138 0.000 2.401 155 C HA -0.211 4.250 4.460 0.000 0.000 0.276 155 C C 2.771 177.908 174.990 0.244 0.000 1.233 155 C CA 1.509 60.666 59.018 0.231 0.000 1.753 155 C CB -0.639 27.233 27.740 0.220 0.000 2.029 155 C HN 0.917 nan 8.230 nan 0.000 0.478 156 Q N 0.540 120.424 119.800 0.140 0.000 2.096 156 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 156 Q C 1.688 177.702 176.000 0.024 0.000 0.982 156 Q CA 2.539 58.380 55.803 0.064 0.000 0.850 156 Q CB -0.403 28.361 28.738 0.043 0.000 0.901 156 Q HN 0.640 nan 8.270 nan 0.000 0.422 157 D N -0.201 120.231 120.400 0.053 0.000 2.123 157 D HA -0.083 4.557 4.640 0.000 0.000 0.200 157 D C 1.924 178.261 176.300 0.062 0.000 0.976 157 D CA 1.155 55.182 54.000 0.044 0.000 0.831 157 D CB -0.099 40.732 40.800 0.052 0.000 0.974 157 D HN 0.384 nan 8.370 nan 0.000 0.469 158 I N 0.787 121.430 120.570 0.122 0.000 2.226 158 I HA -0.231 3.939 4.170 0.000 0.000 0.245 158 I C 2.654 178.865 176.117 0.156 0.000 1.100 158 I CA 0.815 62.227 61.300 0.186 0.000 1.374 158 I CB -0.122 38.046 38.000 0.280 0.000 1.057 158 I HN -0.077 nan 8.210 nan 0.000 0.413 159 R N 1.136 121.639 120.500 0.005 0.000 2.070 159 R HA -0.185 4.155 4.340 0.000 0.000 0.232 159 R C 2.131 178.265 176.300 -0.278 0.000 1.138 159 R CA 2.010 57.790 56.100 -0.534 0.000 0.936 159 R CB -0.191 29.560 30.300 -0.915 0.000 0.839 159 R HN 0.309 nan 8.270 nan 0.000 0.429 160 N N 0.850 119.441 118.700 -0.182 0.000 2.166 160 N HA -0.173 4.568 4.740 0.000 0.000 0.186 160 N C 1.582 177.074 175.510 -0.030 0.000 1.019 160 N CA 0.828 53.795 53.050 -0.138 0.000 0.856 160 N CB -0.335 38.086 38.487 -0.110 0.000 0.993 160 N HN 0.162 nan 8.380 nan 0.000 0.426 161 L N 0.895 122.134 121.223 0.026 0.000 2.056 161 L HA 0.054 4.394 4.340 0.000 0.000 0.207 161 L C 2.025 178.977 176.870 0.138 0.000 1.078 161 L CA 1.297 56.198 54.840 0.102 0.000 0.749 161 L CB -1.012 41.114 42.059 0.112 0.000 0.901 161 L HN 0.130 nan 8.230 nan 0.000 0.433 162 A N -1.117 121.786 122.820 0.139 0.000 1.933 162 A HA -0.263 4.057 4.320 0.000 0.000 0.218 162 A C 2.256 179.944 177.584 0.173 0.000 1.175 162 A CA 1.758 53.923 52.037 0.213 0.000 0.628 162 A CB -1.080 18.102 19.000 0.304 0.000 0.814 162 A HN 0.523 nan 8.150 nan 0.000 0.444 163 F N 0.686 120.523 119.950 -0.189 0.000 2.075 163 F HA -0.131 4.396 4.527 0.000 0.000 0.297 163 F C 1.863 177.416 175.800 -0.412 0.000 1.113 163 F CA 1.805 59.464 58.000 -0.570 0.000 1.218 163 F CB -0.399 38.036 39.000 -0.941 0.000 0.984 163 F HN 0.134 nan 8.300 nan 0.000 0.472 164 L N 0.148 121.044 121.223 -0.545 0.000 2.083 164 L HA -0.136 4.204 4.340 0.000 0.000 0.209 164 L C 2.815 179.396 176.870 -0.482 0.000 1.083 164 L CA 1.291 55.730 54.840 -0.667 0.000 0.752 164 L CB -1.630 40.207 42.059 -0.370 0.000 0.899 164 L HN 0.390 nan 8.230 nan 0.000 0.433 165 G N 0.426 109.068 108.800 -0.262 0.000 2.433 165 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 165 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 165 G C 1.582 176.318 174.900 -0.275 0.000 1.186 165 G CA 0.773 45.665 45.100 -0.347 0.000 0.779 165 G HN 0.257 nan 8.290 nan 0.000 0.543 166 I N 1.482 121.942 120.570 -0.184 0.000 2.163 166 I HA -0.236 3.935 4.170 0.000 0.000 0.243 166 I C 3.358 179.314 176.117 -0.268 0.000 1.085 166 I CA 1.082 62.291 61.300 -0.153 0.000 1.347 166 I CB -0.355 37.641 38.000 -0.006 0.000 1.044 166 I HN 0.262 nan 8.210 nan 0.000 0.408 167 A N 0.103 122.641 122.820 -0.471 0.000 1.917 167 A HA -0.310 4.010 4.320 0.000 0.000 0.219 167 A C 2.287 179.738 177.584 -0.221 0.000 1.182 167 A CA 2.077 53.864 52.037 -0.416 0.000 0.633 167 A CB -1.039 17.583 19.000 -0.630 0.000 0.819 167 A HN 0.577 nan 8.150 nan 0.000 0.448 168 Y N 0.197 120.299 120.300 -0.330 0.000 2.231 168 Y HA -0.068 4.482 4.550 0.000 0.000 0.294 168 Y C 2.192 177.955 175.900 -0.228 0.000 1.120 168 Y CA 1.651 59.608 58.100 -0.239 0.000 1.141 168 Y CB -0.522 37.756 38.460 -0.304 0.000 1.022 168 Y HN 0.454 nan 8.280 nan 0.000 0.523 169 N N -1.151 117.393 118.700 -0.261 0.000 2.223 169 N HA -0.184 4.556 4.740 0.000 0.000 0.185 169 N C 1.402 176.759 175.510 -0.254 0.000 1.016 169 N CA 1.816 54.722 53.050 -0.241 0.000 0.863 169 N CB -0.057 38.363 38.487 -0.112 0.000 0.983 169 N HN 0.541 nan 8.380 nan 0.000 0.429 170 T N -2.718 111.694 114.554 -0.238 0.000 2.971 170 T HA 0.209 4.559 4.350 0.000 0.000 0.252 170 T C 0.994 175.533 174.700 -0.268 0.000 1.022 170 T CA -0.121 61.850 62.100 -0.215 0.000 0.980 170 T CB 0.227 69.000 68.868 -0.158 0.000 1.044 170 T HN 0.179 nan 8.240 nan 0.000 0.501 171 L N -0.250 120.798 121.223 -0.291 0.000 4.625 171 L HA -0.143 4.197 4.340 0.000 0.000 0.428 171 L C 0.178 176.876 176.870 -0.287 0.000 1.129 171 L CA 0.211 54.864 54.840 -0.312 0.000 0.978 171 L CB -2.575 39.241 42.059 -0.405 0.000 2.043 171 L HN 0.439 nan 8.230 nan 0.000 0.847 172 L N 0.876 121.967 121.223 -0.220 0.000 2.514 172 L HA 0.057 4.397 4.340 0.000 0.000 0.280 172 L C 1.514 178.321 176.870 -0.104 0.000 1.223 172 L CA 0.307 55.051 54.840 -0.160 0.000 0.864 172 L CB 0.192 42.192 42.059 -0.099 0.000 1.118 172 L HN 0.158 nan 8.230 nan 0.000 0.494 173 R N 2.608 123.076 120.500 -0.054 0.000 2.784 173 R HA 0.031 4.371 4.340 0.000 0.000 0.266 173 R C 1.532 177.891 176.300 0.099 0.000 1.044 173 R CA -0.125 56.010 56.100 0.058 0.000 1.151 173 R CB 0.423 30.798 30.300 0.125 0.000 1.037 173 R HN 0.672 nan 8.270 nan 0.000 0.478 174 I N -0.809 119.861 120.570 0.168 0.000 2.286 174 I HA -0.179 3.991 4.170 0.000 0.000 0.248 174 I C 1.935 178.140 176.117 0.146 0.000 1.115 174 I CA 1.713 63.135 61.300 0.202 0.000 1.392 174 I CB -0.527 37.624 38.000 0.253 0.000 1.065 174 I HN 0.600 nan 8.210 nan 0.000 0.418 175 A N 1.590 124.481 122.820 0.119 0.000 1.933 175 A HA -0.201 4.119 4.320 0.000 0.000 0.218 175 A C 2.180 179.821 177.584 0.095 0.000 1.175 175 A CA 1.989 54.088 52.037 0.103 0.000 0.628 175 A CB -0.672 18.400 19.000 0.119 0.000 0.814 175 A HN 0.628 nan 8.150 nan 0.000 0.444 176 E N -0.255 119.997 120.200 0.087 0.000 2.106 176 E HA -0.088 4.262 4.350 0.000 0.000 0.192 176 E C 1.787 178.449 176.600 0.103 0.000 0.984 176 E CA 1.148 57.591 56.400 0.072 0.000 0.806 176 E CB -0.260 29.455 29.700 0.026 0.000 0.750 176 E HN 0.707 nan 8.360 nan 0.000 0.458 177 I N 1.129 121.774 120.570 0.126 0.000 2.252 177 I HA -0.225 3.945 4.170 0.000 0.000 0.245 177 I C 2.467 178.736 176.117 0.254 0.000 1.102 177 I CA 0.858 62.278 61.300 0.200 0.000 1.385 177 I CB -0.262 37.862 38.000 0.206 0.000 1.064 177 I HN 0.087 nan 8.210 nan 0.000 0.414 178 A N 0.686 123.604 122.820 0.164 0.000 2.019 178 A HA -0.172 4.148 4.320 0.000 0.000 0.219 178 A C 2.335 179.937 177.584 0.031 0.000 1.164 178 A CA 1.398 53.485 52.037 0.084 0.000 0.644 178 A CB -0.507 18.489 19.000 -0.006 0.000 0.805 178 A HN 0.344 nan 8.150 nan 0.000 0.449 179 R N -0.737 119.830 120.500 0.112 0.000 2.275 179 R HA 0.211 4.551 4.340 0.000 0.000 0.199 179 R C -0.166 176.351 176.300 0.362 0.000 0.989 179 R CA -0.125 56.107 56.100 0.220 0.000 1.016 179 R CB -0.203 30.204 30.300 0.179 0.000 0.918 179 R HN 0.479 nan 8.270 nan 0.000 0.473 180 I N 2.575 123.319 120.570 0.290 0.000 2.741 180 I HA -0.116 4.054 4.170 0.000 0.000 0.288 180 I C 0.440 176.723 176.117 0.277 0.000 1.192 180 I CA 0.806 62.251 61.300 0.243 0.000 1.426 180 I CB 0.189 38.313 38.000 0.207 0.000 1.367 180 I HN -0.003 nan 8.210 nan 0.000 0.563 181 R N 4.282 124.872 120.500 0.151 0.000 2.720 181 R HA 0.356 4.696 4.340 0.000 0.000 0.272 181 R C 0.988 177.298 176.300 0.016 0.000 0.991 181 R CA -0.916 55.204 56.100 0.032 0.000 1.010 181 R CB 1.546 31.790 30.300 -0.093 0.000 1.141 181 R HN 0.379 nan 8.270 nan 0.000 0.494 182 V N 2.199 122.101 119.914 -0.020 0.000 2.324 182 V HA -0.331 3.789 4.120 0.000 0.000 0.250 182 V C 2.180 178.262 176.094 -0.019 0.000 1.060 182 V CA 2.272 64.557 62.300 -0.025 0.000 1.042 182 V CB -0.706 31.088 31.823 -0.048 0.000 0.650 182 V HN 0.791 nan 8.190 nan 0.000 0.450 183 K N -0.108 120.275 120.400 -0.028 0.000 2.362 183 K HA -0.157 4.163 4.320 0.000 0.000 0.200 183 K C 1.084 177.682 176.600 -0.004 0.000 1.046 183 K CA 1.653 57.925 56.287 -0.025 0.000 0.952 183 K CB -0.289 32.188 32.500 -0.039 0.000 0.753 183 K HN 0.376 nan 8.250 nan 0.000 0.466 184 D N 0.975 121.391 120.400 0.026 0.000 2.349 184 D HA 0.104 4.744 4.640 0.000 0.000 0.224 184 D C 0.228 176.573 176.300 0.075 0.000 1.029 184 D CA 0.443 54.488 54.000 0.076 0.000 0.879 184 D CB 0.155 41.030 40.800 0.126 0.000 0.906 184 D HN 0.302 nan 8.370 nan 0.000 0.528 185 I N 1.047 121.640 120.570 0.038 0.000 2.336 185 I HA 0.100 4.270 4.170 0.000 0.000 0.292 185 I C 0.649 176.778 176.117 0.019 0.000 0.991 185 I CA -0.271 61.048 61.300 0.031 0.000 1.227 185 I CB 1.469 39.480 38.000 0.018 0.000 1.366 185 I HN -0.161 nan 8.210 nan 0.000 0.466 186 S N 6.556 122.270 115.700 0.023 0.000 2.900 186 S HA 0.703 5.173 4.470 0.000 0.000 0.320 186 S C -0.472 174.137 174.600 0.014 0.000 1.130 186 S CA -1.048 57.159 58.200 0.013 0.000 0.863 186 S CB 2.206 65.412 63.200 0.010 0.000 1.295 186 S HN 0.526 nan 8.310 nan 0.000 0.596 187 R N 0.209 120.715 120.500 0.010 0.000 2.795 187 R HA 0.607 4.947 4.340 0.000 0.000 0.275 187 R C -0.706 175.599 176.300 0.009 0.000 0.981 187 R CA -0.519 55.587 56.100 0.011 0.000 0.917 187 R CB 2.148 32.453 30.300 0.009 0.000 1.202 187 R HN 0.945 nan 8.270 nan 0.000 0.469 188 T N -2.138 112.422 114.554 0.010 0.000 2.874 188 T HA 0.106 4.457 4.350 0.000 0.000 0.281 188 T C 0.760 175.464 174.700 0.007 0.000 0.994 188 T CA -0.718 61.387 62.100 0.008 0.000 1.015 188 T CB 0.894 69.767 68.868 0.009 0.000 1.028 188 T HN 0.360 nan 8.240 nan 0.000 0.523 189 D N 1.586 121.989 120.400 0.006 0.000 2.190 189 D HA -0.040 4.600 4.640 0.000 0.000 0.200 189 D C 2.147 178.451 176.300 0.007 0.000 0.992 189 D CA 1.683 55.686 54.000 0.005 0.000 0.854 189 D CB -0.673 40.129 40.800 0.004 0.000 0.936 189 D HN 0.854 nan 8.370 nan 0.000 0.462 190 G N -1.337 107.468 108.800 0.008 0.000 2.920 190 G HA2 0.256 4.216 3.960 0.000 0.000 0.208 190 G HA3 0.256 4.216 3.960 0.000 0.000 0.208 190 G C 1.175 176.082 174.900 0.012 0.000 1.159 190 G CA 0.621 45.727 45.100 0.010 0.000 0.784 190 G HN 0.469 nan 8.290 nan 0.000 0.535 191 G N -0.529 108.278 108.800 0.012 0.000 2.179 191 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 191 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 191 G C 0.487 175.398 174.900 0.019 0.000 0.990 191 G CA -0.215 44.894 45.100 0.015 0.000 0.646 191 G HN 0.578 nan 8.290 nan 0.000 0.517 192 R N 0.216 120.728 120.500 0.019 0.000 2.491 192 R HA 0.535 4.875 4.340 0.000 0.000 0.283 192 R C 1.072 177.385 176.300 0.022 0.000 1.072 192 R CA -0.162 55.951 56.100 0.023 0.000 1.048 192 R CB 0.428 30.740 30.300 0.020 0.000 0.983 192 R HN 0.329 nan 8.270 nan 0.000 0.450 193 M N 3.257 122.874 119.600 0.027 0.000 2.245 193 M HA 0.132 4.612 4.480 0.000 0.000 0.344 193 M C -0.598 175.715 176.300 0.022 0.000 1.170 193 M CA 0.493 55.809 55.300 0.027 0.000 1.135 193 M CB 0.517 33.139 32.600 0.036 0.000 1.574 193 M HN 0.322 nan 8.290 nan 0.000 0.452 194 L N 4.573 125.810 121.223 0.023 0.000 2.365 194 L HA 0.611 4.951 4.340 0.000 0.000 0.273 194 L C -0.941 175.950 176.870 0.035 0.000 1.000 194 L CA -0.487 54.366 54.840 0.023 0.000 0.819 194 L CB 2.004 44.078 42.059 0.025 0.000 1.284 194 L HN 0.602 nan 8.230 nan 0.000 0.418 195 I N 1.943 122.531 120.570 0.030 0.000 2.410 195 I HA 0.279 4.449 4.170 0.000 0.000 0.286 195 I C -0.295 175.848 176.117 0.043 0.000 1.009 195 I CA -0.602 60.724 61.300 0.044 0.000 1.111 195 I CB 1.429 39.448 38.000 0.032 0.000 1.262 195 I HN 0.599 nan 8.210 nan 0.000 0.443 196 H N 7.170 126.243 119.070 0.005 0.000 2.722 196 H HA 0.443 5.000 4.556 0.000 0.000 0.328 196 H C -1.365 173.969 175.328 0.011 0.000 1.067 196 H CA 0.078 56.128 56.048 0.002 0.000 1.447 196 H CB 1.306 31.068 29.762 0.001 0.000 1.469 196 H HN 0.436 nan 8.280 nan 0.000 0.544 197 I N 3.911 124.087 120.570 -0.657 0.000 2.466 197 I HA 0.185 4.355 4.170 0.000 0.000 0.289 197 I C 1.075 176.902 176.117 -0.485 0.000 1.026 197 I CA -0.043 61.036 61.300 -0.368 0.000 1.078 197 I CB 2.323 40.206 38.000 -0.195 0.000 1.249 197 I HN 0.816 nan 8.210 nan 0.000 0.429 198 G N 4.996 113.687 108.800 -0.182 0.000 2.673 198 G HA2 0.121 4.081 3.960 0.000 0.000 0.208 198 G HA3 0.121 4.081 3.960 0.000 0.000 0.208 198 G C 0.568 175.458 174.900 -0.016 0.000 1.128 198 G CA -0.043 45.035 45.100 -0.037 0.000 0.805 198 G HN 0.415 nan 8.290 nan 0.000 0.526 199 R N 0.918 121.414 120.500 -0.006 0.000 2.513 199 R HA 0.542 4.882 4.340 0.000 0.000 0.301 199 R C -0.691 175.610 176.300 0.001 0.000 0.968 199 R CA -0.190 55.915 56.100 0.009 0.000 0.872 199 R CB 1.551 31.874 30.300 0.038 0.000 1.177 199 R HN 0.219 nan 8.270 nan 0.000 0.444 200 T N -0.588 113.963 114.554 -0.006 0.000 2.888 200 T HA 0.235 4.585 4.350 0.000 0.000 0.288 200 T C 0.968 175.682 174.700 0.023 0.000 1.063 200 T CA -0.941 61.156 62.100 -0.005 0.000 1.010 200 T CB 1.541 70.380 68.868 -0.049 0.000 1.214 200 T HN 0.629 nan 8.240 nan 0.000 0.533 201 K N -0.007 120.416 120.400 0.039 0.000 2.144 201 K HA -0.195 4.125 4.320 0.000 0.000 0.209 201 K C 1.579 178.211 176.600 0.053 0.000 1.047 201 K CA 2.351 58.676 56.287 0.064 0.000 0.927 201 K CB -0.614 31.936 32.500 0.083 0.000 0.716 201 K HN 0.842 nan 8.250 nan 0.000 0.454 202 T N -2.591 111.981 114.554 0.030 0.000 3.043 202 T HA 0.232 4.582 4.350 0.000 0.000 0.272 202 T C 0.016 174.723 174.700 0.011 0.000 0.990 202 T CA -0.634 61.483 62.100 0.029 0.000 0.897 202 T CB 0.403 69.292 68.868 0.035 0.000 1.111 202 T HN 0.085 nan 8.240 nan 0.000 0.529 203 L N 1.616 122.838 121.223 -0.001 0.000 2.438 203 L HA 0.762 5.102 4.340 0.000 0.000 0.270 203 L C -1.758 175.110 176.870 -0.003 0.000 0.972 203 L CA -0.824 54.010 54.840 -0.009 0.000 0.831 203 L CB 2.293 44.334 42.059 -0.030 0.000 1.273 203 L HN 0.001 nan 8.230 nan 0.000 0.405 204 V N 3.809 123.723 119.914 0.001 0.000 2.380 204 V HA 0.760 4.880 4.120 0.000 0.000 0.286 204 V C -0.392 175.708 176.094 0.009 0.000 1.015 204 V CA -0.264 62.040 62.300 0.007 0.000 0.834 204 V CB 1.100 32.927 31.823 0.006 0.000 1.009 204 V HN 0.792 nan 8.190 nan 0.000 0.428 205 S N 2.470 118.181 115.700 0.017 0.000 2.543 205 S HA 0.377 4.847 4.470 0.000 0.000 0.271 205 S C 0.945 175.576 174.600 0.052 0.000 1.148 205 S CA 0.231 58.446 58.200 0.025 0.000 0.914 205 S CB 2.196 65.406 63.200 0.015 0.000 1.096 205 S HN 0.931 nan 8.310 nan 0.000 0.471 206 T N 1.835 116.418 114.554 0.048 0.000 3.035 206 T HA 0.110 4.460 4.350 0.000 0.000 0.268 206 T C 1.801 176.554 174.700 0.088 0.000 1.109 206 T CA 0.993 63.130 62.100 0.061 0.000 1.119 206 T CB -0.338 68.547 68.868 0.029 0.000 0.900 206 T HN 0.770 nan 8.240 nan 0.000 0.503 207 A N 1.650 124.518 122.820 0.080 0.000 1.874 207 A HA 0.526 4.846 4.320 0.000 0.000 0.214 207 A C 1.936 179.630 177.584 0.183 0.000 1.189 207 A CA 1.091 53.186 52.037 0.096 0.000 0.615 207 A CB -1.367 17.663 19.000 0.049 0.000 0.830 207 A HN 1.296 nan 8.150 nan 0.000 0.443 208 G N -1.983 106.875 108.800 0.096 0.000 2.569 208 G HA2 -0.024 3.936 3.960 0.000 0.000 0.259 208 G HA3 -0.024 3.936 3.960 0.000 0.000 0.259 208 G C -0.073 174.780 174.900 -0.078 0.000 1.263 208 G CA 0.107 45.194 45.100 -0.020 0.000 0.928 208 G HN 1.521 nan 8.290 nan 0.000 0.572 209 V N 0.263 120.035 119.914 -0.237 0.000 3.087 209 V HA 0.667 4.787 4.120 0.000 0.000 0.306 209 V C -1.238 174.753 176.094 -0.172 0.000 1.187 209 V CA -0.731 61.477 62.300 -0.154 0.000 0.999 209 V CB 2.007 33.740 31.823 -0.150 0.000 1.049 209 V HN 0.853 nan 8.190 nan 0.000 0.431 210 E N 4.143 124.300 120.200 -0.071 0.000 2.158 210 E HA 0.486 4.836 4.350 0.000 0.000 0.271 210 E C -1.254 175.314 176.600 -0.053 0.000 0.911 210 E CA -0.756 55.624 56.400 -0.033 0.000 0.767 210 E CB 2.006 31.719 29.700 0.022 0.000 1.120 210 E HN 0.420 nan 8.360 nan 0.000 0.405 211 K N 1.292 121.661 120.400 -0.051 0.000 2.394 211 K HA 0.560 4.880 4.320 0.000 0.000 0.260 211 K C -0.447 176.131 176.600 -0.037 0.000 0.967 211 K CA -0.707 55.541 56.287 -0.063 0.000 0.855 211 K CB 2.159 34.609 32.500 -0.084 0.000 1.101 211 K HN 0.469 nan 8.250 nan 0.000 0.433 212 A N 4.394 127.191 122.820 -0.038 0.000 2.316 212 A HA 0.598 4.919 4.320 0.000 0.000 0.284 212 A C -0.197 177.375 177.584 -0.020 0.000 1.115 212 A CA -0.570 51.456 52.037 -0.020 0.000 0.812 212 A CB 0.377 19.367 19.000 -0.018 0.000 1.064 212 A HN 0.687 nan 8.150 nan 0.000 0.489 213 L N 1.885 123.108 121.223 0.001 0.000 2.334 213 L HA 0.436 4.776 4.340 0.000 0.000 0.276 213 L C 0.987 177.874 176.870 0.029 0.000 1.014 213 L CA -0.713 54.135 54.840 0.013 0.000 0.815 213 L CB 1.959 44.036 42.059 0.031 0.000 1.268 213 L HN 0.929 nan 8.230 nan 0.000 0.428 214 S N 1.534 117.260 115.700 0.043 0.000 2.587 214 S HA 0.139 4.609 4.470 0.000 0.000 0.260 214 S C 1.153 175.792 174.600 0.065 0.000 1.353 214 S CA -0.441 57.794 58.200 0.059 0.000 0.995 214 S CB 0.554 63.807 63.200 0.088 0.000 0.912 214 S HN 0.575 nan 8.310 nan 0.000 0.568 215 L N 1.228 122.487 121.223 0.060 0.000 2.046 215 L HA 0.010 4.350 4.340 0.000 0.000 0.208 215 L C 2.928 179.842 176.870 0.072 0.000 1.077 215 L CA 1.608 56.482 54.840 0.057 0.000 0.747 215 L CB -1.369 40.717 42.059 0.045 0.000 0.896 215 L HN 0.989 nan 8.230 nan 0.000 0.432 216 G N -0.529 108.324 108.800 0.088 0.000 2.421 216 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 216 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 216 G C 1.573 176.559 174.900 0.144 0.000 1.171 216 G CA 0.957 46.121 45.100 0.106 0.000 0.775 216 G HN 0.196 nan 8.290 nan 0.000 0.543 217 V N 0.908 120.924 119.914 0.169 0.000 2.427 217 V HA -0.163 3.957 4.120 0.000 0.000 0.248 217 V C 3.133 179.307 176.094 0.133 0.000 1.051 217 V CA 2.245 64.653 62.300 0.179 0.000 1.048 217 V CB -0.903 31.003 31.823 0.137 0.000 0.666 217 V HN 0.374 nan 8.190 nan 0.000 0.456 218 T N -0.005 114.609 114.554 0.100 0.000 2.720 218 T HA -0.281 4.069 4.350 0.000 0.000 0.268 218 T C 1.942 176.696 174.700 0.089 0.000 1.037 218 T CA 2.050 64.199 62.100 0.083 0.000 1.144 218 T CB -0.259 68.646 68.868 0.060 0.000 0.864 218 T HN 0.567 nan 8.240 nan 0.000 0.444 219 K N 0.887 121.339 120.400 0.088 0.000 2.147 219 K HA -0.023 4.297 4.320 0.000 0.000 0.205 219 K C 2.207 178.871 176.600 0.107 0.000 1.049 219 K CA 1.019 57.356 56.287 0.083 0.000 0.936 219 K CB -0.302 32.240 32.500 0.069 0.000 0.722 219 K HN 0.320 nan 8.250 nan 0.000 0.446 220 L N 0.774 122.078 121.223 0.134 0.000 2.056 220 L HA -0.150 4.190 4.340 0.000 0.000 0.207 220 L C 2.421 179.415 176.870 0.206 0.000 1.078 220 L CA 0.798 55.739 54.840 0.168 0.000 0.749 220 L CB -0.348 41.829 42.059 0.197 0.000 0.901 220 L HN 0.027 nan 8.230 nan 0.000 0.433 221 V N -0.276 119.754 119.914 0.193 0.000 2.358 221 V HA -0.234 3.886 4.120 0.000 0.000 0.246 221 V C 2.311 178.518 176.094 0.189 0.000 1.047 221 V CA 1.591 64.024 62.300 0.223 0.000 1.035 221 V CB -0.492 31.427 31.823 0.161 0.000 0.658 221 V HN 0.428 nan 8.190 nan 0.000 0.452 222 E N -0.059 120.213 120.200 0.119 0.000 2.118 222 E HA -0.273 4.077 4.350 0.000 0.000 0.195 222 E C 2.441 179.085 176.600 0.073 0.000 0.992 222 E CA 1.416 57.858 56.400 0.071 0.000 0.804 222 E CB -0.197 29.534 29.700 0.052 0.000 0.741 222 E HN 0.435 nan 8.360 nan 0.000 0.458 223 R N 0.390 120.960 120.500 0.117 0.000 2.081 223 R HA -0.151 4.190 4.340 0.000 0.000 0.235 223 R C 2.239 178.637 176.300 0.163 0.000 1.131 223 R CA 1.491 57.662 56.100 0.119 0.000 0.960 223 R CB -0.327 30.053 30.300 0.134 0.000 0.856 223 R HN 0.432 nan 8.270 nan 0.000 0.436 224 W N 1.209 122.537 121.300 0.047 0.000 2.338 224 W HA -0.222 4.438 4.660 0.000 0.000 0.304 224 W C 1.439 177.962 176.519 0.007 0.000 1.212 224 W CA 1.210 58.582 57.345 0.046 0.000 1.264 224 W CB -0.236 29.272 29.460 0.079 0.000 1.142 224 W HN 0.105 nan 8.180 nan 0.000 0.512 225 I N 1.659 122.101 120.570 -0.214 0.000 2.226 225 I HA -0.356 3.814 4.170 0.000 0.000 0.245 225 I C 2.876 178.805 176.117 -0.314 0.000 1.100 225 I CA 1.933 63.011 61.300 -0.370 0.000 1.374 225 I CB -0.793 37.112 38.000 -0.159 0.000 1.057 225 I HN 0.018 nan 8.210 nan 0.000 0.413 226 S N 0.968 116.568 115.700 -0.167 0.000 2.383 226 S HA -0.128 4.342 4.470 0.000 0.000 0.227 226 S C 2.030 176.541 174.600 -0.147 0.000 1.026 226 S CA 1.241 59.366 58.200 -0.126 0.000 0.981 226 S CB -0.959 62.206 63.200 -0.057 0.000 0.818 226 S HN 0.390 nan 8.310 nan 0.000 0.472 227 V N 1.157 120.981 119.914 -0.150 0.000 2.871 227 V HA 0.057 4.177 4.120 0.000 0.000 0.256 227 V C 2.440 178.393 176.094 -0.235 0.000 1.082 227 V CA 1.490 63.716 62.300 -0.123 0.000 1.105 227 V CB -1.050 30.769 31.823 -0.006 0.000 0.713 227 V HN 0.717 nan 8.190 nan 0.000 0.473 228 S N 0.113 115.511 115.700 -0.503 0.000 2.456 228 S HA 0.352 4.823 4.470 0.000 0.000 0.224 228 S C 1.916 176.285 174.600 -0.385 0.000 1.035 228 S CA 0.858 58.667 58.200 -0.652 0.000 0.940 228 S CB 0.017 62.266 63.200 -1.585 0.000 0.799 228 S HN 1.774 nan 8.310 nan 0.000 0.508 229 G N 1.242 109.843 108.800 -0.331 0.000 2.143 229 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 229 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 229 G C 0.876 175.659 174.900 -0.196 0.000 0.991 229 G CA 0.704 45.678 45.100 -0.210 0.000 0.689 229 G HN 1.418 nan 8.290 nan 0.000 0.522 230 V N -2.489 117.262 119.914 -0.272 0.000 2.688 230 V HA 0.148 4.268 4.120 0.000 0.000 0.256 230 V C 2.735 178.754 176.094 -0.125 0.000 1.084 230 V CA 2.279 64.474 62.300 -0.176 0.000 1.103 230 V CB -0.971 30.747 31.823 -0.175 0.000 0.688 230 V HN 1.514 nan 8.190 nan 0.000 0.480 231 A N 0.139 122.876 122.820 -0.138 0.000 2.209 231 A HA -0.084 4.236 4.320 0.000 0.000 0.212 231 A C 1.749 179.288 177.584 -0.076 0.000 1.158 231 A CA 1.180 53.158 52.037 -0.097 0.000 0.742 231 A CB -0.682 18.261 19.000 -0.095 0.000 0.790 231 A HN 0.566 nan 8.150 nan 0.000 0.472 232 D N 0.338 120.693 120.400 -0.077 0.000 2.149 232 D HA -0.094 4.546 4.640 0.000 0.000 0.198 232 D C 0.159 176.428 176.300 -0.051 0.000 0.990 232 D CA 1.422 55.387 54.000 -0.059 0.000 0.839 232 D CB 0.019 40.786 40.800 -0.055 0.000 0.948 232 D HN 0.465 nan 8.370 nan 0.000 0.460 233 D N -1.353 119.014 120.400 -0.055 0.000 2.620 233 D HA 0.146 4.786 4.640 0.000 0.000 0.252 233 D C -2.061 174.202 176.300 -0.063 0.000 1.207 233 D CA -2.180 51.788 54.000 -0.053 0.000 0.884 233 D CB 2.133 42.904 40.800 -0.050 0.000 1.262 233 D HN -0.199 nan 8.370 nan 0.000 0.552 234 P HA -0.080 nan 4.420 nan 0.000 0.226 234 P C 0.523 177.776 177.300 -0.079 0.000 1.146 234 P CA 0.595 63.659 63.100 -0.060 0.000 0.773 234 P CB 0.464 32.134 31.700 -0.050 0.000 0.772 235 N N -0.686 117.957 118.700 -0.095 0.000 2.412 235 N HA 0.006 4.746 4.740 0.000 0.000 0.184 235 N C 0.460 175.838 175.510 -0.220 0.000 1.101 235 N CA 0.196 53.160 53.050 -0.143 0.000 0.881 235 N CB -0.353 38.061 38.487 -0.122 0.000 0.969 235 N HN 0.144 nan 8.380 nan 0.000 0.459 236 N N 1.160 119.772 118.700 -0.147 0.000 2.407 236 N HA -0.058 4.682 4.740 0.000 0.000 0.250 236 N C -0.155 175.272 175.510 -0.137 0.000 1.236 236 N CA 0.320 53.296 53.050 -0.123 0.000 0.879 236 N CB 0.233 38.697 38.487 -0.039 0.000 1.088 236 N HN 0.136 nan 8.380 nan 0.000 0.450 237 Y N 1.146 121.476 120.300 0.051 0.000 2.597 237 Y HA -0.100 4.450 4.550 0.000 0.000 0.336 237 Y C 1.663 177.603 175.900 0.068 0.000 1.216 237 Y CA -0.471 57.675 58.100 0.075 0.000 1.463 237 Y CB 0.505 39.031 38.460 0.110 0.000 1.303 237 Y HN 0.440 nan 8.280 nan 0.000 0.576 238 L N 2.984 124.323 121.223 0.195 0.000 2.012 238 L HA -0.105 4.235 4.340 0.000 0.000 0.210 238 L C -0.031 176.857 176.870 0.029 0.000 1.073 238 L CA 1.614 56.451 54.840 -0.005 0.000 0.748 238 L CB -0.491 41.446 42.059 -0.203 0.000 0.891 238 L HN 0.419 nan 8.230 nan 0.000 0.431 239 F N -0.488 119.681 119.950 0.365 0.000 2.399 239 F HA 0.468 4.995 4.527 0.000 0.000 0.334 239 F C 0.600 176.556 175.800 0.261 0.000 1.097 239 F CA -0.484 57.681 58.000 0.274 0.000 1.076 239 F CB 0.895 39.908 39.000 0.023 0.000 1.162 239 F HN 0.176 nan 8.300 nan 0.000 0.495 240 C N 0.934 120.528 119.300 0.490 0.000 3.291 240 C HA 0.733 5.193 4.460 0.000 0.000 0.316 240 C C -0.504 174.635 174.990 0.247 0.000 1.391 240 C CA -1.661 57.552 59.018 0.325 0.000 1.394 240 C CB 1.707 29.640 27.740 0.323 0.000 1.744 240 C HN 1.006 nan 8.230 nan 0.000 0.461 241 R N 1.023 121.618 120.500 0.158 0.000 2.694 241 R HA 0.607 4.947 4.340 0.000 0.000 0.268 241 R C -1.155 175.237 176.300 0.154 0.000 1.061 241 R CA -0.205 55.960 56.100 0.108 0.000 1.133 241 R CB 0.142 30.481 30.300 0.064 0.000 1.020 241 R HN 0.609 nan 8.270 nan 0.000 0.475 242 V N 3.241 123.227 119.914 0.120 0.000 2.443 242 V HA 0.327 4.447 4.120 0.000 0.000 0.293 242 V C 0.312 176.455 176.094 0.082 0.000 1.021 242 V CA -0.861 61.522 62.300 0.138 0.000 0.848 242 V CB 1.399 33.322 31.823 0.168 0.000 0.998 242 V HN 0.730 nan 8.190 nan 0.000 0.424 243 R N 2.289 122.833 120.500 0.073 0.000 2.649 243 R HA 0.298 4.638 4.340 0.000 0.000 0.270 243 R C 1.414 177.741 176.300 0.045 0.000 1.105 243 R CA -0.536 55.594 56.100 0.051 0.000 1.193 243 R CB 0.715 31.042 30.300 0.044 0.000 1.120 243 R HN 0.575 nan 8.270 nan 0.000 0.561 244 K N 1.056 121.476 120.400 0.035 0.000 2.108 244 K HA -0.306 4.014 4.320 0.000 0.000 0.219 244 K C 1.380 177.999 176.600 0.032 0.000 1.054 244 K CA 2.511 58.816 56.287 0.030 0.000 0.945 244 K CB -0.225 32.290 32.500 0.025 0.000 0.728 244 K HN 0.592 nan 8.250 nan 0.000 0.462 245 N N -0.607 118.112 118.700 0.033 0.000 2.521 245 N HA -0.014 4.726 4.740 0.000 0.000 0.188 245 N C 0.836 176.369 175.510 0.039 0.000 1.146 245 N CA 1.169 54.238 53.050 0.032 0.000 0.893 245 N CB 0.256 38.759 38.487 0.027 0.000 0.975 245 N HN 0.375 nan 8.380 nan 0.000 0.451 246 G N -1.005 107.825 108.800 0.050 0.000 2.136 246 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 246 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 246 G C -0.556 174.388 174.900 0.073 0.000 0.989 246 G CA 0.254 45.393 45.100 0.065 0.000 0.682 246 G HN 0.313 nan 8.290 nan 0.000 0.522 247 V N 1.017 120.970 119.914 0.065 0.000 2.370 247 V HA 0.753 4.873 4.120 0.000 0.000 0.283 247 V C 0.880 177.023 176.094 0.081 0.000 1.023 247 V CA -0.331 62.004 62.300 0.057 0.000 0.857 247 V CB 1.396 33.241 31.823 0.036 0.000 0.985 247 V HN 1.055 nan 8.190 nan 0.000 0.443 248 A N 4.209 127.080 122.820 0.085 0.000 2.425 248 A HA 0.683 5.003 4.320 0.000 0.000 0.249 248 A C 0.581 178.210 177.584 0.075 0.000 1.084 248 A CA 0.234 52.345 52.037 0.124 0.000 0.781 248 A CB 0.513 19.554 19.000 0.068 0.000 1.019 248 A HN 1.395 nan 8.150 nan 0.000 0.490 249 A N 4.195 127.078 122.820 0.105 0.000 2.923 249 A HA 0.615 4.935 4.320 0.000 0.000 0.343 249 A C -2.474 175.165 177.584 0.092 0.000 1.199 249 A CA -1.463 50.621 52.037 0.077 0.000 0.878 249 A CB -0.479 18.564 19.000 0.072 0.000 1.104 249 A HN 0.620 nan 8.150 nan 0.000 0.483 250 P HA 0.181 nan 4.420 nan 0.000 0.266 250 P C 0.050 177.401 177.300 0.083 0.000 1.193 250 P CA 0.582 63.726 63.100 0.074 0.000 0.770 250 P CB 0.772 32.475 31.700 0.006 0.000 0.836 251 S N 0.880 116.654 115.700 0.123 0.000 2.537 251 S HA 0.616 5.087 4.470 0.000 0.000 0.270 251 S C -0.066 174.609 174.600 0.124 0.000 1.142 251 S CA -0.141 58.133 58.200 0.123 0.000 0.870 251 S CB 1.095 64.389 63.200 0.157 0.000 1.112 251 S HN 0.324 nan 8.310 nan 0.000 0.466 252 A N 2.686 125.524 122.820 0.029 0.000 2.348 252 A HA 0.362 4.682 4.320 0.000 0.000 0.224 252 A C 1.347 178.910 177.584 -0.033 0.000 1.227 252 A CA 0.625 52.589 52.037 -0.122 0.000 0.885 252 A CB -0.249 18.682 19.000 -0.114 0.000 0.933 252 A HN 0.723 nan 8.150 nan 0.000 0.506 253 T N -0.506 114.136 114.554 0.146 0.000 3.019 253 T HA 0.152 4.502 4.350 0.000 0.000 0.247 253 T C 0.667 175.531 174.700 0.273 0.000 0.992 253 T CA 0.953 63.160 62.100 0.177 0.000 1.036 253 T CB 0.088 69.013 68.868 0.095 0.000 1.063 253 T HN 0.540 nan 8.240 nan 0.000 0.476 254 S N 1.716 117.577 115.700 0.269 0.000 2.519 254 S HA 0.610 5.080 4.470 0.000 0.000 0.309 254 S C -0.863 173.769 174.600 0.053 0.000 1.100 254 S CA -0.935 57.357 58.200 0.153 0.000 1.059 254 S CB 1.930 65.179 63.200 0.082 0.000 1.008 254 S HN 0.268 nan 8.310 nan 0.000 0.478 255 Q N 1.436 121.082 119.800 -0.256 0.000 2.354 255 Q HA 0.348 4.688 4.340 0.000 0.000 0.244 255 Q C -0.468 175.433 176.000 -0.165 0.000 0.969 255 Q CA -0.842 54.654 55.803 -0.512 0.000 0.885 255 Q CB 0.625 29.006 28.738 -0.596 0.000 1.241 255 Q HN 0.666 nan 8.270 nan 0.000 0.461 256 L N 2.316 123.483 121.223 -0.093 0.000 2.513 256 L HA -0.006 4.334 4.340 0.000 0.000 0.272 256 L C -0.046 176.775 176.870 -0.083 0.000 1.187 256 L CA 0.679 55.488 54.840 -0.052 0.000 0.895 256 L CB 0.373 42.415 42.059 -0.028 0.000 1.147 256 L HN 0.749 nan 8.230 nan 0.000 0.483 257 S N 1.853 117.515 115.700 -0.063 0.000 2.573 257 S HA 0.048 4.518 4.470 0.000 0.000 0.277 257 S C 1.466 176.037 174.600 -0.049 0.000 1.346 257 S CA 0.036 58.209 58.200 -0.045 0.000 1.034 257 S CB 0.495 63.681 63.200 -0.024 0.000 0.879 257 S HN 0.846 nan 8.310 nan 0.000 0.528 258 T N 0.075 114.622 114.554 -0.011 0.000 2.849 258 T HA -0.181 4.170 4.350 0.000 0.000 0.270 258 T C 1.715 176.416 174.700 0.001 0.000 1.066 258 T CA 1.186 63.292 62.100 0.010 0.000 1.130 258 T CB -0.387 68.510 68.868 0.048 0.000 0.864 258 T HN 0.647 nan 8.240 nan 0.000 0.481 259 R N 1.998 122.495 120.500 -0.004 0.000 2.075 259 R HA 0.233 4.573 4.340 0.000 0.000 0.232 259 R C 2.640 178.922 176.300 -0.030 0.000 1.126 259 R CA 1.586 57.683 56.100 -0.005 0.000 0.963 259 R CB -1.203 29.096 30.300 -0.001 0.000 0.858 259 R HN 0.485 nan 8.270 nan 0.000 0.435 260 A N 0.311 123.093 122.820 -0.064 0.000 1.933 260 A HA -0.078 4.243 4.320 0.000 0.000 0.218 260 A C 2.195 179.658 177.584 -0.201 0.000 1.175 260 A CA 1.411 53.382 52.037 -0.111 0.000 0.628 260 A CB -0.569 18.358 19.000 -0.122 0.000 0.814 260 A HN 0.349 nan 8.150 nan 0.000 0.444 261 L N -0.836 120.243 121.223 -0.240 0.000 2.093 261 L HA -0.183 4.157 4.340 0.000 0.000 0.208 261 L C 2.491 179.312 176.870 -0.082 0.000 1.085 261 L CA 1.478 56.059 54.840 -0.431 0.000 0.755 261 L CB -0.654 41.195 42.059 -0.351 0.000 0.904 261 L HN 0.440 nan 8.230 nan 0.000 0.435 262 E N 0.294 120.541 120.200 0.077 0.000 2.118 262 E HA -0.194 4.157 4.350 0.000 0.000 0.195 262 E C 2.240 178.935 176.600 0.158 0.000 0.992 262 E CA 1.107 57.619 56.400 0.187 0.000 0.804 262 E CB -0.302 29.461 29.700 0.104 0.000 0.741 262 E HN 0.573 nan 8.360 nan 0.000 0.458 263 G N 1.084 109.906 108.800 0.035 0.000 2.408 263 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 263 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 263 G C 1.576 176.481 174.900 0.009 0.000 1.150 263 G CA 0.477 45.590 45.100 0.021 0.000 0.776 263 G HN 0.119 nan 8.290 nan 0.000 0.542 264 I N -0.278 120.226 120.570 -0.110 0.000 2.163 264 I HA -0.179 3.991 4.170 0.000 0.000 0.243 264 I C 2.495 178.613 176.117 0.002 0.000 1.085 264 I CA 1.110 62.314 61.300 -0.160 0.000 1.347 264 I CB -0.344 37.379 38.000 -0.462 0.000 1.044 264 I HN 0.103 nan 8.210 nan 0.000 0.408 265 F N 0.937 120.944 119.950 0.095 0.000 2.095 265 F HA -0.279 4.248 4.527 0.000 0.000 0.298 265 F C 2.719 178.707 175.800 0.313 0.000 1.104 265 F CA 2.030 60.150 58.000 0.201 0.000 1.232 265 F CB -0.329 38.787 39.000 0.193 0.000 0.987 265 F HN 0.112 nan 8.300 nan 0.000 0.475 266 E N 0.388 120.827 120.200 0.399 0.000 2.051 266 E HA -0.231 4.119 4.350 0.000 0.000 0.192 266 E C 2.287 179.048 176.600 0.267 0.000 0.991 266 E CA 1.117 57.687 56.400 0.284 0.000 0.799 266 E CB -0.239 29.559 29.700 0.163 0.000 0.748 266 E HN 0.318 nan 8.360 nan 0.000 0.449 267 A N 0.198 123.135 122.820 0.195 0.000 1.940 267 A HA -0.171 4.149 4.320 0.000 0.000 0.219 267 A C 2.370 180.070 177.584 0.193 0.000 1.176 267 A CA 2.050 54.176 52.037 0.149 0.000 0.631 267 A CB -0.907 18.140 19.000 0.079 0.000 0.814 267 A HN 0.376 nan 8.150 nan 0.000 0.446 268 T N -1.506 113.211 114.554 0.272 0.000 2.904 268 T HA -0.110 4.240 4.350 0.000 0.000 0.267 268 T C 1.857 176.863 174.700 0.509 0.000 1.059 268 T CA 1.220 63.532 62.100 0.354 0.000 1.137 268 T CB -0.402 68.690 68.868 0.373 0.000 0.879 268 T HN 0.677 nan 8.240 nan 0.000 0.467 269 H N 1.427 120.767 119.070 0.451 0.000 2.357 269 H HA 0.085 4.642 4.556 0.000 0.000 0.301 269 H C 2.520 177.915 175.328 0.112 0.000 1.082 269 H CA 1.252 57.387 56.048 0.145 0.000 1.342 269 H CB 0.068 29.776 29.762 -0.089 0.000 1.389 269 H HN 0.221 nan 8.280 nan 0.000 0.511 270 R N -0.032 120.578 120.500 0.183 0.000 2.091 270 R HA -0.142 4.198 4.340 0.000 0.000 0.238 270 R C 2.550 178.862 176.300 0.020 0.000 1.136 270 R CA 1.252 57.406 56.100 0.091 0.000 0.959 270 R CB -0.284 30.079 30.300 0.105 0.000 0.856 270 R HN 0.202 nan 8.270 nan 0.000 0.437 271 L N 0.747 121.998 121.223 0.047 0.000 2.081 271 L HA -0.190 4.150 4.340 0.000 0.000 0.212 271 L C 1.757 178.577 176.870 -0.083 0.000 1.080 271 L CA 1.834 56.680 54.840 0.010 0.000 0.754 271 L CB -0.093 42.000 42.059 0.056 0.000 0.893 271 L HN 0.199 nan 8.230 nan 0.000 0.433 272 I N -2.903 117.560 120.570 -0.178 0.000 3.081 272 I HA -0.124 4.046 4.170 0.000 0.000 0.274 272 I C 0.768 176.444 176.117 -0.735 0.000 1.178 272 I CA 0.513 61.527 61.300 -0.477 0.000 1.460 272 I CB 0.174 37.829 38.000 -0.576 0.000 1.137 272 I HN 0.128 nan 8.210 nan 0.000 0.443 273 Y N 0.644 120.765 120.300 -0.298 0.000 2.641 273 Y HA 0.483 5.034 4.550 0.000 0.000 0.248 273 Y C 1.277 177.074 175.900 -0.172 0.000 1.170 273 Y CA -0.046 57.879 58.100 -0.291 0.000 1.201 273 Y CB 0.239 38.385 38.460 -0.523 0.000 1.232 273 Y HN 0.133 nan 8.280 nan 0.000 0.537 274 G N 1.619 110.406 108.800 -0.021 0.000 2.641 274 G HA2 -0.149 3.812 3.960 0.000 0.000 0.254 274 G HA3 -0.149 3.812 3.960 0.000 0.000 0.254 274 G C 0.133 175.066 174.900 0.055 0.000 1.315 274 G CA -0.577 44.533 45.100 0.016 0.000 0.907 274 G HN 0.681 nan 8.290 nan 0.000 0.572 275 A N 0.166 123.016 122.820 0.049 0.000 2.462 275 A HA 0.559 4.879 4.320 0.000 0.000 0.243 275 A C 0.980 178.604 177.584 0.067 0.000 1.076 275 A CA 1.078 53.149 52.037 0.057 0.000 0.773 275 A CB 0.044 19.066 19.000 0.036 0.000 1.010 275 A HN 1.412 nan 8.150 nan 0.000 0.493 276 K N 1.929 122.373 120.400 0.072 0.000 2.258 276 K HA 0.294 4.614 4.320 0.000 0.000 0.264 276 K C -0.226 176.388 176.600 0.024 0.000 1.007 276 K CA -0.062 56.256 56.287 0.051 0.000 0.941 276 K CB 0.456 32.970 32.500 0.024 0.000 0.966 276 K HN 0.766 nan 8.250 nan 0.000 0.480 277 D N 0.115 120.522 120.400 0.012 0.000 2.393 277 D HA -0.082 4.559 4.640 0.000 0.000 0.246 277 D C -0.397 175.901 176.300 -0.003 0.000 1.275 277 D CA -0.422 53.580 54.000 0.004 0.000 0.979 277 D CB 0.449 41.249 40.800 0.000 0.000 1.101 277 D HN 0.650 nan 8.370 nan 0.000 0.505 278 D N -0.669 119.728 120.400 -0.005 0.000 2.772 278 D HA 0.127 4.768 4.640 0.000 0.000 0.273 278 D C -0.228 176.064 176.300 -0.013 0.000 1.233 278 D CA -0.584 53.411 54.000 -0.009 0.000 0.984 278 D CB 0.477 41.274 40.800 -0.006 0.000 1.000 278 D HN 0.219 nan 8.370 nan 0.000 0.514 279 S N -0.223 115.467 115.700 -0.018 0.000 2.486 279 S HA 0.263 4.733 4.470 0.000 0.000 0.220 279 S C 1.900 176.484 174.600 -0.026 0.000 1.011 279 S CA 0.319 58.506 58.200 -0.020 0.000 0.921 279 S CB 0.301 63.488 63.200 -0.021 0.000 0.785 279 S HN 0.762 nan 8.310 nan 0.000 0.517 280 G N 1.374 110.155 108.800 -0.031 0.000 2.284 280 G HA2 -0.314 3.647 3.960 0.000 0.000 0.261 280 G HA3 -0.314 3.647 3.960 0.000 0.000 0.261 280 G C 0.062 174.929 174.900 -0.055 0.000 0.997 280 G CA 0.297 45.373 45.100 -0.039 0.000 0.621 280 G HN 0.508 nan 8.290 nan 0.000 0.534 281 Q N 0.604 120.374 119.800 -0.050 0.000 2.395 281 Q HA 0.368 4.708 4.340 0.000 0.000 0.271 281 Q C 0.945 176.887 176.000 -0.096 0.000 1.026 281 Q CA 0.091 55.858 55.803 -0.059 0.000 0.900 281 Q CB 0.461 29.179 28.738 -0.032 0.000 1.266 281 Q HN 0.481 nan 8.270 nan 0.000 0.430 282 R N 0.911 121.319 120.500 -0.153 0.000 2.560 282 R HA 0.107 4.447 4.340 0.000 0.000 0.270 282 R C -0.381 175.807 176.300 -0.186 0.000 1.074 282 R CA -0.203 55.698 56.100 -0.332 0.000 1.140 282 R CB 0.463 30.371 30.300 -0.653 0.000 1.073 282 R HN 0.758 nan 8.270 nan 0.000 0.527 283 Y N -1.019 119.244 120.300 -0.062 0.000 4.272 283 Y HA -0.260 4.290 4.550 0.000 0.000 0.232 283 Y C 1.022 176.850 175.900 -0.121 0.000 1.149 283 Y CA -0.274 57.780 58.100 -0.076 0.000 1.961 283 Y CB -1.966 36.462 38.460 -0.053 0.000 1.611 283 Y HN 0.571 nan 8.280 nan 0.000 0.682 284 L N -0.651 120.551 121.223 -0.036 0.000 2.291 284 L HA 0.128 4.468 4.340 0.000 0.000 0.214 284 L C 1.531 178.225 176.870 -0.293 0.000 1.120 284 L CA 0.953 55.730 54.840 -0.104 0.000 0.799 284 L CB -0.055 41.963 42.059 -0.068 0.000 0.925 284 L HN 0.416 nan 8.230 nan 0.000 0.446 285 A N -2.057 120.538 122.820 -0.375 0.000 2.435 285 A HA 0.490 4.810 4.320 0.000 0.000 0.296 285 A C -1.299 176.003 177.584 -0.469 0.000 1.147 285 A CA -0.635 50.879 52.037 -0.872 0.000 0.775 285 A CB 0.536 19.318 19.000 -0.363 0.000 1.340 285 A HN 0.000 nan 8.150 nan 0.000 0.427 286 W N 1.235 122.356 121.300 -0.297 0.000 2.170 286 W HA 0.414 5.074 4.660 0.000 0.000 0.342 286 W C 0.805 177.322 176.519 -0.002 0.000 1.294 286 W CA 0.474 57.820 57.345 0.002 0.000 1.246 286 W CB 0.525 30.164 29.460 0.299 0.000 1.156 286 W HN 0.925 nan 8.180 nan 0.000 0.572 287 S N -0.202 115.549 115.700 0.085 0.000 2.911 287 S HA 0.636 5.106 4.470 0.000 0.000 0.319 287 S C 0.978 175.319 174.600 -0.433 0.000 1.154 287 S CA -0.231 57.966 58.200 -0.006 0.000 0.857 287 S CB 1.146 64.421 63.200 0.125 0.000 1.279 287 S HN 0.505 nan 8.310 nan 0.000 0.593 288 G N 0.025 108.765 108.800 -0.101 0.000 2.469 288 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 288 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 288 G C 1.004 175.847 174.900 -0.096 0.000 1.136 288 G CA 1.248 46.338 45.100 -0.016 0.000 0.759 288 G HN 0.808 nan 8.290 nan 0.000 0.562 289 H N -0.386 118.565 119.070 -0.198 0.000 2.539 289 H HA 0.353 4.909 4.556 0.000 0.000 0.269 289 H C 2.575 177.803 175.328 -0.167 0.000 0.980 289 H CA 0.360 56.344 56.048 -0.107 0.000 1.152 289 H CB 0.382 30.146 29.762 0.003 0.000 1.407 289 H HN 0.246 nan 8.280 nan 0.000 0.564 290 S N -0.248 115.245 115.700 -0.345 0.000 2.368 290 S HA -0.174 4.296 4.470 0.000 0.000 0.225 290 S C 2.346 176.908 174.600 -0.063 0.000 1.030 290 S CA 1.081 59.149 58.200 -0.220 0.000 0.999 290 S CB -0.179 62.834 63.200 -0.312 0.000 0.844 290 S HN 0.613 nan 8.310 nan 0.000 0.459 291 A N 1.290 124.056 122.820 -0.089 0.000 1.968 291 A HA -0.001 4.319 4.320 0.000 0.000 0.217 291 A C 2.018 179.637 177.584 0.058 0.000 1.169 291 A CA 1.229 53.385 52.037 0.199 0.000 0.638 291 A CB -0.421 18.739 19.000 0.267 0.000 0.812 291 A HN 0.441 nan 8.150 nan 0.000 0.446 292 R N -0.250 120.205 120.500 -0.075 0.000 2.066 292 R HA -0.089 4.251 4.340 0.000 0.000 0.232 292 R C 1.846 178.182 176.300 0.059 0.000 1.131 292 R CA 1.816 57.843 56.100 -0.123 0.000 0.955 292 R CB -0.396 29.704 30.300 -0.332 0.000 0.851 292 R HN 0.266 nan 8.270 nan 0.000 0.432 293 V N 0.349 120.344 119.914 0.135 0.000 2.295 293 V HA -0.156 3.965 4.120 0.000 0.000 0.246 293 V C 2.388 178.577 176.094 0.157 0.000 1.049 293 V CA 2.098 64.529 62.300 0.219 0.000 1.024 293 V CB -0.904 30.994 31.823 0.126 0.000 0.648 293 V HN 0.684 nan 8.190 nan 0.000 0.447 294 G N -0.531 108.361 108.800 0.154 0.000 2.402 294 G HA2 -0.172 3.789 3.960 0.000 0.000 0.216 294 G HA3 -0.172 3.789 3.960 0.000 0.000 0.216 294 G C 1.776 176.792 174.900 0.194 0.000 1.162 294 G CA 0.976 46.189 45.100 0.188 0.000 0.777 294 G HN 0.601 nan 8.290 nan 0.000 0.539 295 A N 1.202 124.083 122.820 0.101 0.000 1.933 295 A HA 0.230 4.550 4.320 0.000 0.000 0.218 295 A C 2.806 180.377 177.584 -0.021 0.000 1.175 295 A CA 2.293 54.247 52.037 -0.138 0.000 0.628 295 A CB -0.762 17.957 19.000 -0.468 0.000 0.814 295 A HN 0.761 nan 8.150 nan 0.000 0.444 296 A N -0.233 122.625 122.820 0.065 0.000 1.877 296 A HA -0.165 4.155 4.320 0.000 0.000 0.216 296 A C 2.263 179.886 177.584 0.065 0.000 1.186 296 A CA 1.497 53.597 52.037 0.105 0.000 0.620 296 A CB -0.499 18.596 19.000 0.159 0.000 0.822 296 A HN 0.536 nan 8.150 nan 0.000 0.443 297 R N -0.344 120.202 120.500 0.077 0.000 2.083 297 R HA -0.138 4.202 4.340 0.000 0.000 0.237 297 R C 1.687 178.024 176.300 0.061 0.000 1.137 297 R CA 1.577 57.714 56.100 0.062 0.000 0.951 297 R CB -0.527 29.816 30.300 0.073 0.000 0.851 297 R HN 0.507 nan 8.270 nan 0.000 0.434 298 D N 0.439 120.890 120.400 0.085 0.000 2.144 298 D HA -0.154 4.486 4.640 0.000 0.000 0.199 298 D C 1.950 178.284 176.300 0.058 0.000 0.984 298 D CA 1.293 55.347 54.000 0.090 0.000 0.834 298 D CB -0.096 40.800 40.800 0.160 0.000 0.955 298 D HN 0.233 nan 8.370 nan 0.000 0.465 299 M N 0.521 120.144 119.600 0.038 0.000 2.117 299 M HA -0.129 4.351 4.480 0.000 0.000 0.262 299 M C 2.363 178.677 176.300 0.023 0.000 1.065 299 M CA 1.251 56.565 55.300 0.024 0.000 1.114 299 M CB -0.161 32.449 32.600 0.017 0.000 1.361 299 M HN -0.035 nan 8.290 nan 0.000 0.408 300 A N 0.569 123.402 122.820 0.022 0.000 1.865 300 A HA -0.193 4.127 4.320 0.000 0.000 0.217 300 A C 2.150 179.743 177.584 0.015 0.000 1.191 300 A CA 1.735 53.779 52.037 0.012 0.000 0.623 300 A CB -0.749 18.254 19.000 0.005 0.000 0.826 300 A HN 0.420 nan 8.150 nan 0.000 0.444 301 R N -0.809 119.704 120.500 0.022 0.000 2.120 301 R HA -0.083 4.257 4.340 0.000 0.000 0.234 301 R C 2.133 178.446 176.300 0.022 0.000 1.123 301 R CA 1.090 57.204 56.100 0.023 0.000 0.975 301 R CB -0.356 29.962 30.300 0.030 0.000 0.866 301 R HN 0.525 nan 8.270 nan 0.000 0.446 302 A N -0.230 122.606 122.820 0.026 0.000 2.208 302 A HA 0.182 4.502 4.320 0.000 0.000 0.209 302 A C 1.336 178.931 177.584 0.018 0.000 1.161 302 A CA 0.810 52.862 52.037 0.025 0.000 0.782 302 A CB 0.056 19.075 19.000 0.031 0.000 0.816 302 A HN 0.437 nan 8.150 nan 0.000 0.477 303 G N -1.049 107.759 108.800 0.014 0.000 2.137 303 G HA2 -0.188 3.772 3.960 0.000 0.000 0.237 303 G HA3 -0.188 3.772 3.960 0.000 0.000 0.237 303 G C 0.172 175.078 174.900 0.010 0.000 1.002 303 G CA 0.057 45.163 45.100 0.010 0.000 0.702 303 G HN 0.770 nan 8.290 nan 0.000 0.515 304 V N 1.682 121.603 119.914 0.012 0.000 2.673 304 V HA 0.376 4.497 4.120 0.000 0.000 0.303 304 V C 1.541 177.642 176.094 0.010 0.000 1.046 304 V CA 0.449 62.756 62.300 0.011 0.000 1.126 304 V CB 1.129 32.959 31.823 0.012 0.000 0.934 304 V HN 1.115 nan 8.190 nan 0.000 0.487 305 S N 4.601 120.307 115.700 0.009 0.000 2.579 305 S HA 0.262 4.732 4.470 0.000 0.000 0.275 305 S C 1.085 175.693 174.600 0.013 0.000 1.345 305 S CA -0.485 57.721 58.200 0.009 0.000 1.031 305 S CB 0.443 63.648 63.200 0.008 0.000 0.892 305 S HN 0.502 nan 8.310 nan 0.000 0.529 306 I N 1.980 122.557 120.570 0.011 0.000 2.151 306 I HA -0.126 4.044 4.170 0.000 0.000 0.243 306 I C -0.751 175.385 176.117 0.031 0.000 1.080 306 I CA 1.337 62.645 61.300 0.015 0.000 1.339 306 I CB -1.269 36.733 38.000 0.003 0.000 1.039 306 I HN 0.551 nan 8.210 nan 0.000 0.409 307 P HA -0.173 nan 4.420 nan 0.000 0.216 307 P C 1.334 178.651 177.300 0.029 0.000 1.150 307 P CA 1.428 64.545 63.100 0.028 0.000 0.837 307 P CB -0.018 31.692 31.700 0.016 0.000 0.786 308 E N -0.891 119.322 120.200 0.022 0.000 2.107 308 E HA -0.079 4.271 4.350 0.000 0.000 0.191 308 E C 2.002 178.618 176.600 0.026 0.000 0.982 308 E CA 0.694 57.102 56.400 0.013 0.000 0.809 308 E CB -0.387 29.316 29.700 0.005 0.000 0.756 308 E HN 0.259 nan 8.360 nan 0.000 0.459 309 I N 0.757 121.360 120.570 0.056 0.000 2.179 309 I HA -0.313 3.858 4.170 0.000 0.000 0.242 309 I C 2.545 178.797 176.117 0.226 0.000 1.088 309 I CA 1.133 62.505 61.300 0.120 0.000 1.357 309 I CB -0.241 37.820 38.000 0.102 0.000 1.051 309 I HN 0.155 nan 8.210 nan 0.000 0.409 310 M N -0.054 119.664 119.600 0.196 0.000 2.080 310 M HA -0.280 4.200 4.480 0.000 0.000 0.260 310 M C 2.488 178.835 176.300 0.078 0.000 1.068 310 M CA 1.884 57.331 55.300 0.245 0.000 1.109 310 M CB -0.481 32.210 32.600 0.152 0.000 1.342 310 M HN 0.284 nan 8.290 nan 0.000 0.405 311 Q N 0.360 120.168 119.800 0.012 0.000 2.096 311 Q HA -0.199 4.142 4.340 0.000 0.000 0.204 311 Q C 1.982 177.900 176.000 -0.137 0.000 0.982 311 Q CA 1.903 57.672 55.803 -0.057 0.000 0.850 311 Q CB -0.111 28.603 28.738 -0.039 0.000 0.901 311 Q HN 0.531 nan 8.270 nan 0.000 0.422 312 A N 0.376 123.117 122.820 -0.131 0.000 1.877 312 A HA -0.103 4.218 4.320 0.000 0.000 0.216 312 A C 2.214 179.541 177.584 -0.428 0.000 1.186 312 A CA 1.671 53.580 52.037 -0.213 0.000 0.620 312 A CB -1.129 17.783 19.000 -0.145 0.000 0.822 312 A HN 0.591 nan 8.150 nan 0.000 0.443 313 G N -1.943 106.439 108.800 -0.697 0.000 2.712 313 G HA2 0.350 4.310 3.960 0.000 0.000 0.212 313 G HA3 0.350 4.310 3.960 0.000 0.000 0.212 313 G C 1.142 175.270 174.900 -1.287 0.000 1.142 313 G CA 0.581 44.703 45.100 -1.631 0.000 0.789 313 G HN 1.671 nan 8.290 nan 0.000 0.535 314 G N -0.681 107.721 108.800 -0.664 0.000 2.273 314 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 314 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 314 G C 0.184 174.891 174.900 -0.321 0.000 1.047 314 G CA 0.009 44.871 45.100 -0.397 0.000 0.869 314 G HN 0.258 nan 8.290 nan 0.000 0.502 315 W N -0.618 120.629 121.300 -0.089 0.000 2.375 315 W HA 0.574 5.234 4.660 0.000 0.000 0.336 315 W C 1.413 177.908 176.519 -0.040 0.000 1.160 315 W CA -0.034 57.272 57.345 -0.065 0.000 1.266 315 W CB 1.118 30.528 29.460 -0.082 0.000 1.195 315 W HN 0.379 nan 8.180 nan 0.000 0.599 316 T N -1.852 112.833 114.554 0.219 0.000 3.023 316 T HA 0.105 4.456 4.350 0.000 0.000 0.253 316 T C -0.010 174.743 174.700 0.087 0.000 1.038 316 T CA -0.033 62.136 62.100 0.114 0.000 0.962 316 T CB -0.072 68.844 68.868 0.080 0.000 1.018 316 T HN 0.480 nan 8.240 nan 0.000 0.521 317 N N -0.566 118.188 118.700 0.090 0.000 2.825 317 N HA 0.436 5.176 4.740 0.000 0.000 0.253 317 N C 0.747 176.254 175.510 -0.005 0.000 1.426 317 N CA -0.504 52.568 53.050 0.036 0.000 0.851 317 N CB 1.684 40.187 38.487 0.026 0.000 1.470 317 N HN -0.026 nan 8.380 nan 0.000 0.517 318 V N -1.559 118.341 119.914 -0.023 0.000 2.591 318 V HA -0.057 4.063 4.120 0.000 0.000 0.249 318 V C 1.597 177.639 176.094 -0.087 0.000 1.053 318 V CA 1.717 63.984 62.300 -0.055 0.000 1.068 318 V CB -0.858 30.942 31.823 -0.037 0.000 0.689 318 V HN 0.868 nan 8.190 nan 0.000 0.462 319 N N 0.440 119.102 118.700 -0.065 0.000 2.120 319 N HA -0.200 4.540 4.740 0.000 0.000 0.188 319 N C 1.891 177.337 175.510 -0.106 0.000 1.024 319 N CA 2.074 55.081 53.050 -0.070 0.000 0.852 319 N CB -0.185 38.276 38.487 -0.042 0.000 1.003 319 N HN 0.548 nan 8.380 nan 0.000 0.424 320 I N 1.257 121.753 120.570 -0.122 0.000 2.286 320 I HA -0.189 3.982 4.170 0.000 0.000 0.248 320 I C 2.171 178.042 176.117 -0.411 0.000 1.115 320 I CA 0.754 61.942 61.300 -0.186 0.000 1.392 320 I CB -0.345 37.587 38.000 -0.113 0.000 1.065 320 I HN -0.065 nan 8.210 nan 0.000 0.418 321 V N 0.492 120.101 119.914 -0.508 0.000 2.287 321 V HA -0.330 3.790 4.120 0.000 0.000 0.248 321 V C 2.573 178.492 176.094 -0.292 0.000 1.053 321 V CA 1.923 63.880 62.300 -0.571 0.000 1.027 321 V CB -0.750 30.858 31.823 -0.358 0.000 0.646 321 V HN 0.372 nan 8.190 nan 0.000 0.447 322 M N 0.005 119.493 119.600 -0.186 0.000 2.159 322 M HA -0.165 4.316 4.480 0.000 0.000 0.263 322 M C 2.048 178.274 176.300 -0.123 0.000 1.063 322 M CA 1.779 57.005 55.300 -0.123 0.000 1.110 322 M CB -1.910 30.635 32.600 -0.092 0.000 1.374 322 M HN 0.534 nan 8.290 nan 0.000 0.411 323 N N -0.050 118.566 118.700 -0.140 0.000 2.094 323 N HA -0.211 4.529 4.740 0.000 0.000 0.191 323 N C 1.561 176.915 175.510 -0.260 0.000 1.023 323 N CA 1.609 54.550 53.050 -0.181 0.000 0.857 323 N CB -0.115 38.266 38.487 -0.176 0.000 1.013 323 N HN 0.271 nan 8.380 nan 0.000 0.426 324 Y N 0.347 120.499 120.300 -0.246 0.000 2.337 324 Y HA 0.052 4.602 4.550 0.000 0.000 0.293 324 Y C 1.786 177.605 175.900 -0.135 0.000 1.123 324 Y CA 0.964 58.947 58.100 -0.194 0.000 1.201 324 Y CB -0.093 38.178 38.460 -0.314 0.000 1.011 324 Y HN 0.247 nan 8.280 nan 0.000 0.545 325 I N -0.700 119.854 120.570 -0.027 0.000 3.883 325 I HA 0.118 4.288 4.170 0.000 0.000 0.326 325 I C 1.974 178.066 176.117 -0.042 0.000 1.283 325 I CA 0.115 61.400 61.300 -0.025 0.000 1.161 325 I CB -0.180 37.802 38.000 -0.031 0.000 1.012 325 I HN 0.031 nan 8.210 nan 0.000 0.421 326 R N 0.757 121.216 120.500 -0.069 0.000 2.193 326 R HA -0.051 4.289 4.340 0.000 0.000 0.229 326 R C 0.475 176.744 176.300 -0.052 0.000 1.110 326 R CA 1.376 57.436 56.100 -0.067 0.000 0.988 326 R CB -0.707 29.541 30.300 -0.087 0.000 0.871 326 R HN 0.371 nan 8.270 nan 0.000 0.458 327 N N 1.008 119.678 118.700 -0.050 0.000 2.273 327 N HA 0.166 4.906 4.740 0.000 0.000 0.231 327 N C -0.381 175.118 175.510 -0.017 0.000 1.134 327 N CA -0.170 52.858 53.050 -0.038 0.000 0.856 327 N CB 0.416 38.873 38.487 -0.050 0.000 1.068 327 N HN 0.151 nan 8.380 nan 0.000 0.510 328 L N 1.252 122.468 121.223 -0.012 0.000 2.615 328 L HA -0.120 4.220 4.340 0.000 0.000 0.284 328 L C 0.810 177.681 176.870 0.002 0.000 1.237 328 L CA 0.265 55.105 54.840 0.001 0.000 0.905 328 L CB 0.123 42.181 42.059 -0.000 0.000 1.149 328 L HN 0.113 nan 8.230 nan 0.000 0.499 329 D N 1.379 121.785 120.400 0.010 0.000 2.434 329 D HA -0.027 4.614 4.640 0.000 0.000 0.252 329 D C 1.123 177.426 176.300 0.005 0.000 1.185 329 D CA 0.542 54.547 54.000 0.009 0.000 0.886 329 D CB 1.009 41.819 40.800 0.017 0.000 1.148 329 D HN 0.528 nan 8.370 nan 0.000 0.483 330 S N 2.680 118.380 115.700 0.001 0.000 2.425 330 S HA -0.144 4.326 4.470 0.000 0.000 0.225 330 S C 1.746 176.347 174.600 0.002 0.000 1.024 330 S CA 0.669 58.869 58.200 -0.000 0.000 0.951 330 S CB -0.271 62.927 63.200 -0.004 0.000 0.796 330 S HN 0.664 nan 8.310 nan 0.000 0.498 331 E N 1.578 121.780 120.200 0.003 0.000 2.130 331 E HA -0.172 4.178 4.350 0.000 0.000 0.196 331 E C 1.271 177.875 176.600 0.007 0.000 0.998 331 E CA 1.713 58.116 56.400 0.005 0.000 0.806 331 E CB -0.241 29.463 29.700 0.006 0.000 0.738 331 E HN 0.840 nan 8.360 nan 0.000 0.459 332 T N -2.619 111.940 114.554 0.009 0.000 3.176 332 T HA 0.379 4.729 4.350 0.000 0.000 0.263 332 T C 0.591 175.297 174.700 0.009 0.000 1.021 332 T CA -0.189 61.917 62.100 0.011 0.000 0.905 332 T CB 0.785 69.662 68.868 0.015 0.000 1.057 332 T HN 0.164 nan 8.240 nan 0.000 0.558 333 G N 0.498 109.302 108.800 0.006 0.000 2.588 333 G HA2 0.522 4.482 3.960 0.000 0.000 0.278 333 G HA3 0.522 4.482 3.960 0.000 0.000 0.278 333 G C 1.180 176.082 174.900 0.003 0.000 1.307 333 G CA -0.340 44.763 45.100 0.004 0.000 1.016 333 G HN 0.337 nan 8.290 nan 0.000 0.503 334 A N -0.839 121.982 122.820 0.002 0.000 1.930 334 A HA 0.006 4.326 4.320 0.000 0.000 0.217 334 A C 2.410 179.994 177.584 0.000 0.000 1.175 334 A CA 1.627 53.665 52.037 0.001 0.000 0.627 334 A CB -0.322 18.678 19.000 -0.000 0.000 0.815 334 A HN 0.449 nan 8.150 nan 0.000 0.443 335 M N -0.508 119.091 119.600 -0.001 0.000 2.123 335 M HA -0.051 4.429 4.480 0.000 0.000 0.263 335 M C 2.239 178.539 176.300 -0.000 0.000 1.069 335 M CA 1.129 56.428 55.300 -0.001 0.000 1.133 335 M CB -1.406 31.192 32.600 -0.003 0.000 1.356 335 M HN 0.211 nan 8.290 nan 0.000 0.415 336 V N 0.510 120.425 119.914 0.000 0.000 2.287 336 V HA -0.300 3.821 4.120 0.000 0.000 0.248 336 V C 2.555 178.650 176.094 0.002 0.000 1.053 336 V CA 1.771 64.071 62.300 0.001 0.000 1.027 336 V CB -0.665 31.159 31.823 0.002 0.000 0.646 336 V HN 0.448 nan 8.190 nan 0.000 0.447 337 R N -0.887 119.614 120.500 0.003 0.000 2.073 337 R HA -0.132 4.208 4.340 0.000 0.000 0.234 337 R C 2.222 178.524 176.300 0.002 0.000 1.134 337 R CA 1.227 57.329 56.100 0.003 0.000 0.952 337 R CB -0.545 29.758 30.300 0.004 0.000 0.850 337 R HN 0.297 nan 8.270 nan 0.000 0.433 338 L N 0.919 122.143 121.223 0.002 0.000 2.012 338 L HA -0.160 4.180 4.340 0.000 0.000 0.210 338 L C 2.251 179.121 176.870 0.001 0.000 1.073 338 L CA 1.615 56.455 54.840 0.001 0.000 0.748 338 L CB -0.730 41.329 42.059 0.000 0.000 0.891 338 L HN 0.178 nan 8.230 nan 0.000 0.431 339 L N -1.100 120.123 121.223 0.000 0.000 2.201 339 L HA -0.172 4.168 4.340 0.000 0.000 0.212 339 L C 2.011 178.881 176.870 0.001 0.000 1.105 339 L CA 0.932 55.772 54.840 0.000 0.000 0.775 339 L CB -0.287 41.772 42.059 -0.000 0.000 0.913 339 L HN 0.350 nan 8.230 nan 0.000 0.440 340 E N -0.883 119.318 120.200 0.001 0.000 2.479 340 E HA -0.044 4.306 4.350 0.000 0.000 0.193 340 E C 0.120 176.721 176.600 0.002 0.000 1.049 340 E CA -0.193 56.208 56.400 0.002 0.000 0.870 340 E CB 0.236 29.937 29.700 0.002 0.000 0.944 340 E HN 0.346 nan 8.360 nan 0.000 0.492 341 D N 0.000 120.401 120.400 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 54.001 54.000 0.002 0.000 0.868 341 D CB 0.000 40.801 40.800 0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683