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_D 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 58.216 58.200 0.026 0.000 1.107 20 S CB 0.000 63.211 63.200 0.018 0.000 0.593 21 D N 1.911 122.326 120.400 0.025 0.000 2.117 21 D HA 0.005 4.645 4.640 0.000 0.000 0.198 21 D C 1.699 178.017 176.300 0.030 0.000 0.982 21 D CA 1.487 55.502 54.000 0.025 0.000 0.828 21 D CB -0.263 40.549 40.800 0.020 0.000 0.967 21 D HN 0.686 nan 8.370 nan 0.000 0.464 22 E N 0.341 120.560 120.200 0.031 0.000 2.070 22 E HA -0.145 4.205 4.350 0.000 0.000 0.197 22 E C 2.297 178.924 176.600 0.045 0.000 1.004 22 E CA 0.791 57.212 56.400 0.035 0.000 0.805 22 E CB -0.016 29.703 29.700 0.031 0.000 0.744 22 E HN 0.074 nan 8.360 nan 0.000 0.451 23 V N 1.109 121.054 119.914 0.051 0.000 2.255 23 V HA -0.299 3.821 4.120 0.000 0.000 0.247 23 V C 2.323 178.453 176.094 0.060 0.000 1.051 23 V CA 1.988 64.332 62.300 0.073 0.000 1.018 23 V CB -0.488 31.399 31.823 0.106 0.000 0.641 23 V HN 0.201 nan 8.190 nan 0.000 0.445 24 R N -0.347 120.180 120.500 0.046 0.000 2.091 24 R HA -0.168 4.172 4.340 0.000 0.000 0.238 24 R C 2.546 178.868 176.300 0.036 0.000 1.136 24 R CA 1.398 57.514 56.100 0.027 0.000 0.959 24 R CB -0.365 29.948 30.300 0.021 0.000 0.856 24 R HN 0.330 nan 8.270 nan 0.000 0.437 25 K N 0.833 121.258 120.400 0.042 0.000 2.020 25 K HA -0.170 4.150 4.320 0.000 0.000 0.212 25 K C 1.645 178.285 176.600 0.065 0.000 1.050 25 K CA 1.670 57.987 56.287 0.050 0.000 0.929 25 K CB -0.321 32.206 32.500 0.045 0.000 0.714 25 K HN 0.153 nan 8.250 nan 0.000 0.443 26 N N 0.902 119.640 118.700 0.065 0.000 2.069 26 N HA -0.164 4.576 4.740 0.000 0.000 0.191 26 N C 1.775 177.340 175.510 0.092 0.000 1.031 26 N CA 0.908 54.004 53.050 0.077 0.000 0.852 26 N CB -0.367 38.161 38.487 0.070 0.000 1.018 26 N HN 0.085 nan 8.380 nan 0.000 0.423 27 L N 1.020 122.288 121.223 0.074 0.000 2.046 27 L HA 0.008 4.348 4.340 0.000 0.000 0.208 27 L C 2.296 179.257 176.870 0.151 0.000 1.077 27 L CA 1.240 56.131 54.840 0.086 0.000 0.747 27 L CB -1.213 40.852 42.059 0.009 0.000 0.896 27 L HN 0.224 nan 8.230 nan 0.000 0.432 28 M N -0.780 118.890 119.600 0.117 0.000 2.117 28 M HA -0.221 4.259 4.480 0.000 0.000 0.262 28 M C 1.809 178.229 176.300 0.199 0.000 1.065 28 M CA 1.505 56.897 55.300 0.153 0.000 1.114 28 M CB -0.442 32.212 32.600 0.090 0.000 1.361 28 M HN 0.183 nan 8.290 nan 0.000 0.408 29 D N 0.204 120.698 120.400 0.156 0.000 2.117 29 D HA -0.187 4.453 4.640 0.000 0.000 0.197 29 D C 1.837 178.261 176.300 0.206 0.000 0.987 29 D CA 1.265 55.356 54.000 0.152 0.000 0.829 29 D CB -0.314 40.557 40.800 0.118 0.000 0.961 29 D HN 0.368 nan 8.370 nan 0.000 0.460 30 M N -0.545 119.202 119.600 0.244 0.000 2.080 30 M HA -0.204 4.276 4.480 0.000 0.000 0.260 30 M C 2.104 178.676 176.300 0.453 0.000 1.068 30 M CA 1.368 56.873 55.300 0.343 0.000 1.109 30 M CB -0.152 32.602 32.600 0.258 0.000 1.342 30 M HN -0.017 nan 8.290 nan 0.000 0.405 31 F N 0.688 120.796 119.950 0.264 0.000 2.134 31 F HA -0.197 4.330 4.527 0.000 0.000 0.299 31 F C 2.532 178.364 175.800 0.053 0.000 1.097 31 F CA 1.965 60.046 58.000 0.134 0.000 1.264 31 F CB -0.480 38.537 39.000 0.027 0.000 1.001 31 F HN 0.116 nan 8.300 nan 0.000 0.479 32 R N 0.199 120.788 120.500 0.148 0.000 2.103 32 R HA -0.190 4.150 4.340 0.000 0.000 0.242 32 R C 0.537 176.817 176.300 -0.034 0.000 1.142 32 R CA 2.086 58.211 56.100 0.042 0.000 0.960 32 R CB -0.463 29.903 30.300 0.110 0.000 0.858 32 R HN 0.208 nan 8.270 nan 0.000 0.439 33 D N -0.187 120.249 120.400 0.059 0.000 2.587 33 D HA 0.068 4.708 4.640 0.000 0.000 0.233 33 D C 0.809 177.212 176.300 0.170 0.000 1.213 33 D CA -0.148 53.897 54.000 0.074 0.000 0.827 33 D CB 0.297 41.150 40.800 0.088 0.000 1.006 33 D HN 0.164 nan 8.370 nan 0.000 0.490 34 R N 0.475 121.013 120.500 0.064 0.000 2.261 34 R HA -0.256 4.084 4.340 0.000 0.000 0.252 34 R C 1.542 178.032 176.300 0.317 0.000 1.116 34 R CA 1.764 57.903 56.100 0.065 0.000 0.942 34 R CB 0.052 30.022 30.300 -0.549 0.000 0.932 34 R HN 0.131 nan 8.270 nan 0.000 0.441 35 Q N -0.922 118.928 119.800 0.083 0.000 2.515 35 Q HA 0.010 4.350 4.340 0.000 0.000 0.212 35 Q C 1.728 177.759 176.000 0.053 0.000 0.970 35 Q CA 0.976 56.822 55.803 0.072 0.000 0.941 35 Q CB 0.148 28.884 28.738 -0.003 0.000 0.998 35 Q HN 0.476 nan 8.270 nan 0.000 0.518 36 A N -0.055 122.773 122.820 0.013 0.000 2.019 36 A HA -0.043 4.277 4.320 0.000 0.000 0.219 36 A C 0.501 177.835 177.584 -0.417 0.000 1.164 36 A CA 0.764 52.648 52.037 -0.255 0.000 0.644 36 A CB -0.097 18.636 19.000 -0.445 0.000 0.805 36 A HN 0.177 nan 8.150 nan 0.000 0.449 37 F N -1.141 118.902 119.950 0.154 0.000 2.470 37 F HA 0.501 5.028 4.527 0.000 0.000 0.329 37 F C 0.962 176.849 175.800 0.146 0.000 1.072 37 F CA -0.762 57.301 58.000 0.105 0.000 0.989 37 F CB 1.302 40.288 39.000 -0.023 0.000 1.193 37 F HN -0.097 nan 8.300 nan 0.000 0.481 38 S N 1.268 117.133 115.700 0.274 0.000 2.560 38 S HA -0.031 4.439 4.470 0.000 0.000 0.284 38 S C 1.387 176.142 174.600 0.257 0.000 1.327 38 S CA -0.294 58.034 58.200 0.213 0.000 1.055 38 S CB 0.366 63.685 63.200 0.198 0.000 0.868 38 S HN 0.823 nan 8.310 nan 0.000 0.506 39 E N 3.913 124.189 120.200 0.125 0.000 2.267 39 E HA -0.241 4.109 4.350 0.000 0.000 0.197 39 E C 0.713 177.330 176.600 0.029 0.000 0.998 39 E CA 1.451 57.896 56.400 0.076 0.000 0.830 39 E CB -0.387 29.253 29.700 -0.101 0.000 0.751 39 E HN 0.874 nan 8.360 nan 0.000 0.491 40 H N 0.559 119.720 119.070 0.151 0.000 2.470 40 H HA 0.051 4.608 4.556 0.000 0.000 0.289 40 H C 1.871 177.247 175.328 0.080 0.000 1.033 40 H CA 1.584 57.694 56.048 0.103 0.000 1.331 40 H CB -0.009 29.797 29.762 0.073 0.000 1.414 40 H HN 0.225 nan 8.280 nan 0.000 0.545 41 T N 0.313 114.970 114.554 0.172 0.000 2.701 41 T HA -0.170 4.180 4.350 0.000 0.000 0.263 41 T C 1.831 176.479 174.700 -0.087 0.000 1.040 41 T CA 1.175 63.282 62.100 0.012 0.000 1.147 41 T CB -0.410 68.448 68.868 -0.017 0.000 0.865 41 T HN 0.416 nan 8.240 nan 0.000 0.426 42 W N 2.116 123.429 121.300 0.022 0.000 2.335 42 W HA -0.133 4.527 4.660 0.000 0.000 0.311 42 W C 2.532 179.057 176.519 0.011 0.000 1.213 42 W CA 1.366 58.707 57.345 -0.006 0.000 1.274 42 W CB -0.230 29.232 29.460 0.002 0.000 1.148 42 W HN 0.286 nan 8.180 nan 0.000 0.498 43 K N -0.489 120.064 120.400 0.255 0.000 2.063 43 K HA -0.231 4.089 4.320 0.000 0.000 0.208 43 K C 1.804 178.472 176.600 0.112 0.000 1.048 43 K CA 1.876 58.266 56.287 0.171 0.000 0.928 43 K CB -0.468 32.126 32.500 0.157 0.000 0.713 43 K HN 0.008 nan 8.250 nan 0.000 0.442 44 M N 1.059 120.706 119.600 0.078 0.000 2.288 44 M HA 0.011 4.492 4.480 0.000 0.000 0.266 44 M C 2.166 178.451 176.300 -0.025 0.000 1.072 44 M CA 0.880 56.189 55.300 0.016 0.000 1.132 44 M CB -0.884 31.718 32.600 0.003 0.000 1.386 44 M HN 0.308 nan 8.290 nan 0.000 0.432 45 L N 0.231 121.431 121.223 -0.039 0.000 1.990 45 L HA -0.264 4.076 4.340 0.000 0.000 0.213 45 L C 2.189 179.074 176.870 0.026 0.000 1.072 45 L CA 1.744 56.548 54.840 -0.059 0.000 0.755 45 L CB -0.390 41.575 42.059 -0.157 0.000 0.889 45 L HN 0.266 nan 8.230 nan 0.000 0.432 46 L N -1.283 119.994 121.223 0.089 0.000 2.056 46 L HA -0.206 4.134 4.340 0.000 0.000 0.207 46 L C 2.778 179.682 176.870 0.057 0.000 1.078 46 L CA 1.240 56.138 54.840 0.098 0.000 0.749 46 L CB -0.665 41.475 42.059 0.135 0.000 0.901 46 L HN 0.257 nan 8.230 nan 0.000 0.433 47 S N -0.228 115.499 115.700 0.045 0.000 2.370 47 S HA -0.152 4.318 4.470 0.000 0.000 0.226 47 S C 1.960 176.569 174.600 0.014 0.000 1.033 47 S CA 1.380 59.599 58.200 0.033 0.000 1.011 47 S CB -0.108 63.107 63.200 0.024 0.000 0.852 47 S HN 0.180 nan 8.310 nan 0.000 0.457 48 V N 0.775 120.653 119.914 -0.059 0.000 2.358 48 V HA -0.169 3.952 4.120 0.000 0.000 0.246 48 V C 2.627 178.791 176.094 0.118 0.000 1.047 48 V CA 1.695 63.929 62.300 -0.110 0.000 1.035 48 V CB -0.953 30.730 31.823 -0.233 0.000 0.658 48 V HN 0.645 nan 8.190 nan 0.000 0.452 49 C N -0.450 118.921 119.300 0.118 0.000 2.413 49 C HA -0.187 4.273 4.460 0.000 0.000 0.276 49 C C 2.935 177.980 174.990 0.092 0.000 1.248 49 C CA 1.362 60.493 59.018 0.188 0.000 1.742 49 C CB -1.111 26.707 27.740 0.129 0.000 2.017 49 C HN 0.505 nan 8.230 nan 0.000 0.481 50 R N 0.536 121.061 120.500 0.041 0.000 2.073 50 R HA -0.145 4.195 4.340 0.000 0.000 0.234 50 R C 2.567 178.922 176.300 0.092 0.000 1.134 50 R CA 1.865 57.969 56.100 0.007 0.000 0.952 50 R CB -0.468 29.848 30.300 0.026 0.000 0.850 50 R HN 0.525 nan 8.270 nan 0.000 0.433 51 S N -0.122 115.702 115.700 0.208 0.000 2.368 51 S HA -0.178 4.292 4.470 0.000 0.000 0.225 51 S C 1.636 176.471 174.600 0.391 0.000 1.030 51 S CA 1.182 59.600 58.200 0.363 0.000 0.999 51 S CB -0.386 63.147 63.200 0.556 0.000 0.844 51 S HN 0.627 nan 8.310 nan 0.000 0.459 52 W N 1.967 123.307 121.300 0.067 0.000 2.379 52 W HA -0.062 4.598 4.660 0.000 0.000 0.307 52 W C 2.219 178.735 176.519 -0.006 0.000 1.200 52 W CA 1.181 58.372 57.345 -0.258 0.000 1.297 52 W CB -0.842 28.443 29.460 -0.292 0.000 1.140 52 W HN 0.429 nan 8.180 nan 0.000 0.507 53 A N 1.501 124.207 122.820 -0.189 0.000 1.908 53 A HA -0.117 4.203 4.320 0.000 0.000 0.218 53 A C 2.201 179.628 177.584 -0.262 0.000 1.181 53 A CA 2.824 54.630 52.037 -0.385 0.000 0.627 53 A CB -1.341 17.305 19.000 -0.591 0.000 0.818 53 A HN 0.396 nan 8.150 nan 0.000 0.445 54 A N -1.519 121.234 122.820 -0.111 0.000 1.877 54 A HA -0.166 4.154 4.320 0.000 0.000 0.216 54 A C 2.023 179.579 177.584 -0.047 0.000 1.186 54 A CA 1.556 53.560 52.037 -0.054 0.000 0.620 54 A CB -0.984 18.040 19.000 0.040 0.000 0.822 54 A HN 0.878 nan 8.150 nan 0.000 0.443 55 W N 0.150 121.350 121.300 -0.165 0.000 2.358 55 W HA -0.240 4.420 4.660 0.000 0.000 0.303 55 W C 2.267 178.582 176.519 -0.340 0.000 1.208 55 W CA 1.840 59.039 57.345 -0.243 0.000 1.274 55 W CB -0.564 28.785 29.460 -0.184 0.000 1.138 55 W HN 0.362 nan 8.180 nan 0.000 0.515 56 C N 0.528 119.628 119.300 -0.333 0.000 2.413 56 C HA -0.201 4.259 4.460 0.000 0.000 0.276 56 C C 2.740 177.462 174.990 -0.446 0.000 1.236 56 C CA 1.723 60.419 59.018 -0.537 0.000 1.735 56 C CB -1.407 26.005 27.740 -0.547 0.000 2.031 56 C HN 0.454 nan 8.230 nan 0.000 0.474 57 K N 0.557 120.767 120.400 -0.317 0.000 2.032 57 K HA -0.137 4.184 4.320 0.000 0.000 0.209 57 K C 1.765 178.204 176.600 -0.269 0.000 1.048 57 K CA 1.536 57.683 56.287 -0.235 0.000 0.927 57 K CB -0.298 32.097 32.500 -0.176 0.000 0.712 57 K HN 0.460 nan 8.250 nan 0.000 0.441 58 L N 0.664 121.695 121.223 -0.320 0.000 2.362 58 L HA -0.088 4.252 4.340 0.000 0.000 0.219 58 L C 1.317 177.937 176.870 -0.418 0.000 1.134 58 L CA 0.688 55.339 54.840 -0.314 0.000 0.807 58 L CB -0.232 41.667 42.059 -0.266 0.000 0.927 58 L HN 0.289 nan 8.230 nan 0.000 0.447 59 N N 0.284 118.607 118.700 -0.628 0.000 2.204 59 N HA 0.064 4.805 4.740 0.000 0.000 0.219 59 N C -0.453 174.786 175.510 -0.450 0.000 1.151 59 N CA -0.012 52.636 53.050 -0.669 0.000 0.867 59 N CB 0.537 38.251 38.487 -1.288 0.000 1.043 59 N HN 0.236 nan 8.380 nan 0.000 0.516 60 N N 1.250 119.747 118.700 -0.339 0.000 2.738 60 N HA -0.155 4.585 4.740 0.000 0.000 0.249 60 N C -0.924 174.476 175.510 -0.182 0.000 1.047 60 N CA 0.645 53.569 53.050 -0.210 0.000 0.707 60 N CB -0.375 38.023 38.487 -0.149 0.000 0.937 60 N HN 0.193 nan 8.380 nan 0.000 0.545 61 R N 0.323 120.687 120.500 -0.227 0.000 2.892 61 R HA 0.455 4.795 4.340 0.000 0.000 0.265 61 R C 0.118 176.378 176.300 -0.067 0.000 1.025 61 R CA -0.875 55.151 56.100 -0.124 0.000 0.982 61 R CB 0.742 30.976 30.300 -0.109 0.000 1.185 61 R HN -0.043 nan 8.270 nan 0.000 0.484 62 K N 2.610 123.020 120.400 0.016 0.000 2.276 62 K HA 0.095 4.415 4.320 0.000 0.000 0.285 62 K C 1.079 177.759 176.600 0.133 0.000 1.062 62 K CA -0.220 56.104 56.287 0.061 0.000 0.918 62 K CB 0.624 33.146 32.500 0.035 0.000 1.055 62 K HN 0.681 nan 8.250 nan 0.000 0.477 63 W N 5.424 126.735 121.300 0.018 0.000 2.467 63 W HA -0.002 4.658 4.660 0.000 0.000 0.275 63 W C -0.438 176.442 176.519 0.602 0.000 1.239 63 W CA -0.025 57.388 57.345 0.113 0.000 1.266 63 W CB -0.123 29.275 29.460 -0.103 0.000 1.112 63 W HN 0.345 nan 8.180 nan 0.000 0.576 64 F N 2.404 122.017 119.950 -0.563 0.000 2.622 64 F HA 0.485 5.012 4.527 0.000 0.000 0.318 64 F C -2.540 173.038 175.800 -0.370 0.000 1.135 64 F CA -2.413 55.220 58.000 -0.613 0.000 1.015 64 F CB 0.872 39.009 39.000 -1.438 0.000 1.275 64 F HN -0.387 nan 8.300 nan 0.000 0.457 65 P HA 0.342 nan 4.420 nan 0.000 0.269 65 P C -1.223 175.980 177.300 -0.162 0.000 1.215 65 P CA -0.288 62.247 63.100 -0.941 0.000 0.780 65 P CB 0.734 32.078 31.700 -0.593 0.000 0.898 66 A N 2.160 125.101 122.820 0.202 0.000 2.328 66 A HA 0.261 4.581 4.320 0.000 0.000 0.284 66 A C 0.187 177.791 177.584 0.033 0.000 1.160 66 A CA -0.412 51.758 52.037 0.222 0.000 0.818 66 A CB -0.007 19.045 19.000 0.086 0.000 1.087 66 A HN 0.418 nan 8.150 nan 0.000 0.504 67 E N 3.089 123.368 120.200 0.131 0.000 2.313 67 E HA 0.191 4.541 4.350 0.000 0.000 0.276 67 E C -1.742 174.892 176.600 0.056 0.000 1.031 67 E CA -2.030 54.409 56.400 0.065 0.000 0.857 67 E CB 0.742 30.498 29.700 0.094 0.000 1.040 67 E HN 0.347 nan 8.360 nan 0.000 0.408 68 P HA -0.171 nan 4.420 nan 0.000 0.216 68 P C 0.961 178.284 177.300 0.039 0.000 1.153 68 P CA 1.224 64.314 63.100 -0.017 0.000 0.858 68 P CB 0.435 32.117 31.700 -0.029 0.000 0.789 69 E N -0.434 119.807 120.200 0.068 0.000 2.153 69 E HA -0.164 4.186 4.350 0.000 0.000 0.194 69 E C 1.555 178.260 176.600 0.175 0.000 0.988 69 E CA 1.071 57.531 56.400 0.099 0.000 0.811 69 E CB -0.745 29.007 29.700 0.088 0.000 0.746 69 E HN 0.353 nan 8.360 nan 0.000 0.466 70 D N 0.241 120.790 120.400 0.247 0.000 2.123 70 D HA -0.090 4.550 4.640 0.000 0.000 0.200 70 D C 2.181 178.760 176.300 0.464 0.000 0.976 70 D CA 0.612 54.880 54.000 0.445 0.000 0.831 70 D CB -0.204 40.921 40.800 0.541 0.000 0.974 70 D HN 0.009 nan 8.370 nan 0.000 0.469 71 V N 1.180 121.258 119.914 0.273 0.000 2.295 71 V HA -0.243 3.877 4.120 0.000 0.000 0.246 71 V C 2.590 178.730 176.094 0.078 0.000 1.049 71 V CA 1.696 64.028 62.300 0.054 0.000 1.024 71 V CB -0.492 31.231 31.823 -0.167 0.000 0.648 71 V HN 0.124 nan 8.190 nan 0.000 0.447 72 R N 0.157 120.697 120.500 0.065 0.000 2.094 72 R HA -0.229 4.111 4.340 0.000 0.000 0.239 72 R C 2.085 178.418 176.300 0.054 0.000 1.137 72 R CA 2.373 58.498 56.100 0.042 0.000 0.943 72 R CB -0.455 29.871 30.300 0.043 0.000 0.850 72 R HN 0.501 nan 8.270 nan 0.000 0.433 73 D N -0.613 119.859 120.400 0.120 0.000 2.123 73 D HA -0.203 4.438 4.640 0.000 0.000 0.196 73 D C 1.605 177.892 176.300 -0.022 0.000 0.992 73 D CA 1.205 55.295 54.000 0.150 0.000 0.833 73 D CB -0.476 40.541 40.800 0.360 0.000 0.954 73 D HN 0.310 nan 8.370 nan 0.000 0.455 74 Y N 1.432 121.462 120.300 -0.451 0.000 2.165 74 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 74 Y C 2.134 177.884 175.900 -0.249 0.000 1.155 74 Y CA 1.305 58.917 58.100 -0.813 0.000 1.164 74 Y CB -0.481 37.624 38.460 -0.591 0.000 0.978 74 Y HN -0.066 nan 8.280 nan 0.000 0.513 75 L N -0.649 120.429 121.223 -0.241 0.000 2.083 75 L HA -0.235 4.105 4.340 0.000 0.000 0.209 75 L C 2.493 179.237 176.870 -0.209 0.000 1.083 75 L CA 1.111 55.785 54.840 -0.276 0.000 0.752 75 L CB -0.653 41.326 42.059 -0.135 0.000 0.899 75 L HN 0.283 nan 8.230 nan 0.000 0.433 76 L N -1.214 119.948 121.223 -0.103 0.000 2.083 76 L HA -0.259 4.081 4.340 0.000 0.000 0.209 76 L C 2.682 179.535 176.870 -0.028 0.000 1.083 76 L CA 1.350 56.162 54.840 -0.046 0.000 0.752 76 L CB -0.594 41.475 42.059 0.018 0.000 0.899 76 L HN 0.268 nan 8.230 nan 0.000 0.433 77 Y N 0.741 120.936 120.300 -0.175 0.000 2.181 77 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 77 Y C 2.267 178.029 175.900 -0.229 0.000 1.146 77 Y CA 1.518 59.531 58.100 -0.146 0.000 1.164 77 Y CB -0.269 38.117 38.460 -0.124 0.000 0.982 77 Y HN -0.002 nan 8.280 nan 0.000 0.515 78 L N 0.500 121.413 121.223 -0.517 0.000 2.046 78 L HA -0.249 4.091 4.340 0.000 0.000 0.208 78 L C 2.790 179.424 176.870 -0.393 0.000 1.077 78 L CA 1.926 56.400 54.840 -0.611 0.000 0.747 78 L CB -0.837 40.834 42.059 -0.646 0.000 0.896 78 L HN 0.358 nan 8.230 nan 0.000 0.432 79 Q N 0.435 120.071 119.800 -0.273 0.000 2.061 79 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 79 Q C 2.278 178.182 176.000 -0.161 0.000 0.984 79 Q CA 1.983 57.677 55.803 -0.183 0.000 0.846 79 Q CB -0.113 28.550 28.738 -0.126 0.000 0.902 79 Q HN 0.510 nan 8.270 nan 0.000 0.421 80 A N 0.809 123.540 122.820 -0.149 0.000 2.015 80 A HA -0.132 4.188 4.320 0.000 0.000 0.219 80 A C 1.934 179.430 177.584 -0.148 0.000 1.163 80 A CA 1.123 53.095 52.037 -0.109 0.000 0.646 80 A CB -0.390 18.583 19.000 -0.045 0.000 0.806 80 A HN 0.368 nan 8.150 nan 0.000 0.448 81 R N -1.255 119.091 120.500 -0.256 0.000 2.285 81 R HA 0.060 4.400 4.340 0.000 0.000 0.213 81 R C 1.334 177.530 176.300 -0.172 0.000 1.068 81 R CA 0.563 56.514 56.100 -0.248 0.000 1.004 81 R CB -0.287 29.778 30.300 -0.391 0.000 0.873 81 R HN 0.719 nan 8.270 nan 0.000 0.467 82 G N 0.895 109.601 108.800 -0.156 0.000 2.136 82 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 82 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 82 G C 0.134 174.962 174.900 -0.121 0.000 0.989 82 G CA -0.249 44.781 45.100 -0.117 0.000 0.682 82 G HN 0.153 nan 8.290 nan 0.000 0.522 83 L N 0.253 121.381 121.223 -0.158 0.000 2.473 83 L HA 0.500 4.840 4.340 0.000 0.000 0.268 83 L C 1.459 178.260 176.870 -0.116 0.000 1.215 83 L CA -0.018 54.735 54.840 -0.146 0.000 0.823 83 L CB 0.400 42.335 42.059 -0.206 0.000 1.099 83 L HN 0.393 nan 8.230 nan 0.000 0.483 84 A N 1.803 124.570 122.820 -0.088 0.000 2.386 84 A HA 0.234 4.554 4.320 0.000 0.000 0.248 84 A C 1.188 178.731 177.584 -0.069 0.000 1.082 84 A CA -0.506 51.491 52.037 -0.067 0.000 0.789 84 A CB 0.634 19.605 19.000 -0.048 0.000 1.025 84 A HN 0.595 nan 8.150 nan 0.000 0.490 85 V N 1.933 121.811 119.914 -0.059 0.000 2.324 85 V HA -0.267 3.853 4.120 0.000 0.000 0.250 85 V C 2.524 178.592 176.094 -0.042 0.000 1.060 85 V CA 2.669 64.936 62.300 -0.055 0.000 1.042 85 V CB -0.806 30.990 31.823 -0.045 0.000 0.650 85 V HN 1.004 nan 8.190 nan 0.000 0.450 86 K N -0.391 119.991 120.400 -0.030 0.000 2.097 86 K HA -0.127 4.193 4.320 0.000 0.000 0.205 86 K C 2.195 178.797 176.600 0.004 0.000 1.050 86 K CA 1.652 57.931 56.287 -0.015 0.000 0.938 86 K CB -0.457 32.035 32.500 -0.014 0.000 0.718 86 K HN 0.531 nan 8.250 nan 0.000 0.442 87 T N 0.960 115.513 114.554 -0.001 0.000 2.684 87 T HA -0.135 4.215 4.350 0.000 0.000 0.267 87 T C 1.722 176.456 174.700 0.056 0.000 1.036 87 T CA 1.565 63.689 62.100 0.040 0.000 1.148 87 T CB -0.222 68.642 68.868 -0.008 0.000 0.863 87 T HN 0.149 nan 8.240 nan 0.000 0.436 88 I N 0.968 121.506 120.570 -0.053 0.000 2.286 88 I HA -0.193 3.977 4.170 0.000 0.000 0.248 88 I C 2.772 178.887 176.117 -0.004 0.000 1.115 88 I CA 1.270 62.509 61.300 -0.101 0.000 1.392 88 I CB -0.449 37.459 38.000 -0.152 0.000 1.065 88 I HN 0.302 nan 8.210 nan 0.000 0.418 89 Q N 0.153 119.955 119.800 0.002 0.000 2.119 89 Q HA -0.281 4.059 4.340 0.000 0.000 0.201 89 Q C 2.188 178.212 176.000 0.039 0.000 0.972 89 Q CA 1.497 57.306 55.803 0.010 0.000 0.847 89 Q CB -0.158 28.578 28.738 -0.003 0.000 0.903 89 Q HN 0.426 nan 8.270 nan 0.000 0.433 90 Q N 0.254 120.094 119.800 0.067 0.000 2.050 90 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 90 Q C 1.709 177.755 176.000 0.077 0.000 0.980 90 Q CA 1.618 57.459 55.803 0.062 0.000 0.840 90 Q CB -0.108 28.670 28.738 0.066 0.000 0.898 90 Q HN 0.516 nan 8.270 nan 0.000 0.424 91 H N -0.586 118.499 119.070 0.024 0.000 2.290 91 H HA -0.154 4.402 4.556 0.000 0.000 0.298 91 H C 2.014 177.365 175.328 0.038 0.000 1.087 91 H CA 1.484 57.579 56.048 0.078 0.000 1.291 91 H CB -0.148 29.696 29.762 0.136 0.000 1.369 91 H HN 0.289 nan 8.280 nan 0.000 0.492 92 L N 1.106 122.405 121.223 0.127 0.000 2.013 92 L HA -0.097 4.243 4.340 0.000 0.000 0.212 92 L C 2.582 179.444 176.870 -0.014 0.000 1.073 92 L CA 2.108 56.958 54.840 0.018 0.000 0.753 92 L CB -1.172 40.882 42.059 -0.010 0.000 0.890 92 L HN 0.260 nan 8.230 nan 0.000 0.432 93 G N -1.524 107.275 108.800 -0.001 0.000 2.418 93 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 93 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 93 G C 1.394 176.276 174.900 -0.029 0.000 1.158 93 G CA 0.578 45.669 45.100 -0.015 0.000 0.771 93 G HN 0.468 nan 8.290 nan 0.000 0.545 94 Q N 0.129 119.908 119.800 -0.035 0.000 2.124 94 Q HA 0.049 4.389 4.340 0.000 0.000 0.202 94 Q C 2.782 178.763 176.000 -0.030 0.000 0.977 94 Q CA 0.685 56.453 55.803 -0.058 0.000 0.850 94 Q CB -0.447 28.247 28.738 -0.074 0.000 0.901 94 Q HN 0.507 nan 8.270 nan 0.000 0.429 95 L N 0.887 122.092 121.223 -0.030 0.000 2.083 95 L HA -0.194 4.146 4.340 0.000 0.000 0.209 95 L C 2.028 178.937 176.870 0.066 0.000 1.083 95 L CA 0.832 55.662 54.840 -0.016 0.000 0.752 95 L CB -0.509 41.423 42.059 -0.212 0.000 0.899 95 L HN 0.206 nan 8.230 nan 0.000 0.433 96 N N 0.017 118.710 118.700 -0.012 0.000 2.084 96 N HA -0.234 4.506 4.740 0.000 0.000 0.190 96 N C 1.831 177.369 175.510 0.046 0.000 1.030 96 N CA 1.522 54.572 53.050 -0.001 0.000 0.849 96 N CB -0.258 38.213 38.487 -0.027 0.000 1.012 96 N HN 0.334 nan 8.380 nan 0.000 0.423 97 M N 0.174 119.778 119.600 0.006 0.000 2.132 97 M HA -0.116 4.364 4.480 0.000 0.000 0.263 97 M C 1.977 178.267 176.300 -0.018 0.000 1.065 97 M CA 1.166 56.451 55.300 -0.026 0.000 1.122 97 M CB -0.044 32.492 32.600 -0.107 0.000 1.365 97 M HN 0.099 nan 8.290 nan 0.000 0.411 98 L N 0.195 121.421 121.223 0.005 0.000 2.042 98 L HA -0.227 4.113 4.340 0.000 0.000 0.210 98 L C 1.930 178.829 176.870 0.048 0.000 1.076 98 L CA 2.167 57.008 54.840 0.002 0.000 0.749 98 L CB -0.872 41.206 42.059 0.032 0.000 0.893 98 L HN 0.354 nan 8.230 nan 0.000 0.432 99 H N -0.976 118.149 119.070 0.090 0.000 2.326 99 H HA -0.054 4.502 4.556 0.000 0.000 0.301 99 H C 2.399 177.756 175.328 0.047 0.000 1.081 99 H CA 1.863 57.962 56.048 0.085 0.000 1.334 99 H CB -0.166 29.595 29.762 -0.003 0.000 1.385 99 H HN 0.252 nan 8.280 nan 0.000 0.504 100 R N 0.893 121.477 120.500 0.140 0.000 2.083 100 R HA -0.096 4.244 4.340 0.000 0.000 0.237 100 R C 1.948 178.289 176.300 0.068 0.000 1.137 100 R CA 1.507 57.655 56.100 0.081 0.000 0.951 100 R CB 0.058 30.390 30.300 0.054 0.000 0.851 100 R HN 0.262 nan 8.270 nan 0.000 0.434 101 R N -0.551 119.982 120.500 0.054 0.000 2.235 101 R HA 0.039 4.379 4.340 0.000 0.000 0.213 101 R C 2.021 178.358 176.300 0.061 0.000 1.059 101 R CA 0.918 57.050 56.100 0.053 0.000 0.997 101 R CB 0.132 30.445 30.300 0.023 0.000 0.884 101 R HN 0.161 nan 8.270 nan 0.000 0.462 102 S N -0.472 115.269 115.700 0.068 0.000 2.461 102 S HA 0.025 4.496 4.470 0.000 0.000 0.228 102 S C 1.315 175.962 174.600 0.078 0.000 1.005 102 S CA 0.968 59.221 58.200 0.088 0.000 0.942 102 S CB 0.457 63.752 63.200 0.159 0.000 0.776 102 S HN 0.668 nan 8.310 nan 0.000 0.514 103 G N 0.642 109.484 108.800 0.069 0.000 2.141 103 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 103 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 103 G C -0.087 174.841 174.900 0.047 0.000 0.984 103 G CA -0.117 45.015 45.100 0.054 0.000 0.660 103 G HN 0.406 nan 8.290 nan 0.000 0.525 104 L N 0.239 121.498 121.223 0.060 0.000 2.358 104 L HA 0.580 4.920 4.340 0.000 0.000 0.268 104 L C -1.819 175.087 176.870 0.060 0.000 1.032 104 L CA -2.580 52.289 54.840 0.049 0.000 0.805 104 L CB 1.152 43.234 42.059 0.039 0.000 1.253 104 L HN -0.157 nan 8.230 nan 0.000 0.452 105 P HA 0.100 nan 4.420 nan 0.000 0.267 105 P C -1.079 176.204 177.300 -0.028 0.000 1.200 105 P CA -0.122 62.973 63.100 -0.008 0.000 0.772 105 P CB 0.422 32.101 31.700 -0.036 0.000 0.855 106 R N 4.383 124.854 120.500 -0.048 0.000 2.490 106 R HA 0.175 4.515 4.340 0.000 0.000 0.278 106 R C -1.434 174.746 176.300 -0.200 0.000 1.069 106 R CA -1.223 54.812 56.100 -0.109 0.000 1.080 106 R CB -0.638 29.626 30.300 -0.060 0.000 1.030 106 R HN 0.377 nan 8.270 nan 0.000 0.491 107 P HA -0.217 nan 4.420 nan 0.000 0.216 107 P C 0.649 177.861 177.300 -0.147 0.000 1.157 107 P CA 1.530 64.473 63.100 -0.261 0.000 0.880 107 P CB 0.194 31.709 31.700 -0.308 0.000 0.791 108 S N -0.975 114.654 115.700 -0.118 0.000 2.507 108 S HA -0.119 4.352 4.470 0.000 0.000 0.235 108 S C 1.206 175.771 174.600 -0.058 0.000 0.988 108 S CA 0.924 59.079 58.200 -0.075 0.000 0.944 108 S CB -0.996 62.169 63.200 -0.058 0.000 0.762 108 S HN 0.234 nan 8.310 nan 0.000 0.526 109 D N 1.825 122.187 120.400 -0.063 0.000 2.378 109 D HA -0.006 4.634 4.640 0.000 0.000 0.222 109 D C 0.796 177.070 176.300 -0.043 0.000 0.980 109 D CA 0.371 54.343 54.000 -0.046 0.000 0.907 109 D CB -0.062 40.711 40.800 -0.044 0.000 0.899 109 D HN 0.474 nan 8.370 nan 0.000 0.527 110 S N -1.042 114.628 115.700 -0.051 0.000 2.501 110 S HA 0.288 4.758 4.470 0.000 0.000 0.301 110 S C 0.830 175.411 174.600 -0.033 0.000 1.096 110 S CA -0.868 57.308 58.200 -0.040 0.000 1.063 110 S CB 2.124 65.297 63.200 -0.045 0.000 1.042 110 S HN -0.053 nan 8.310 nan 0.000 0.494 111 N N 1.575 120.261 118.700 -0.023 0.000 2.061 111 N HA -0.217 4.523 4.740 0.000 0.000 0.193 111 N C 2.091 177.590 175.510 -0.018 0.000 1.030 111 N CA 1.381 54.420 53.050 -0.019 0.000 0.856 111 N CB -0.395 38.084 38.487 -0.013 0.000 1.023 111 N HN 0.839 nan 8.380 nan 0.000 0.424 112 A N 0.626 123.437 122.820 -0.015 0.000 1.903 112 A HA -0.184 4.136 4.320 0.000 0.000 0.219 112 A C 2.366 179.940 177.584 -0.017 0.000 1.191 112 A CA 1.723 53.755 52.037 -0.009 0.000 0.638 112 A CB -0.855 18.145 19.000 -0.001 0.000 0.823 112 A HN 0.165 nan 8.150 nan 0.000 0.451 113 V N 0.264 120.160 119.914 -0.030 0.000 2.379 113 V HA -0.158 3.962 4.120 0.000 0.000 0.243 113 V C 2.966 179.037 176.094 -0.039 0.000 1.035 113 V CA 2.139 64.415 62.300 -0.041 0.000 1.035 113 V CB -0.706 31.076 31.823 -0.068 0.000 0.673 113 V HN 0.827 nan 8.190 nan 0.000 0.457 114 S N 0.274 115.952 115.700 -0.037 0.000 2.383 114 S HA -0.124 4.346 4.470 0.000 0.000 0.227 114 S C 1.994 176.579 174.600 -0.027 0.000 1.026 114 S CA 1.444 59.624 58.200 -0.032 0.000 0.981 114 S CB -0.605 62.577 63.200 -0.030 0.000 0.818 114 S HN 0.490 nan 8.310 nan 0.000 0.472 115 L N 0.678 121.887 121.223 -0.023 0.000 2.109 115 L HA 0.046 4.386 4.340 0.000 0.000 0.207 115 L C 2.811 179.669 176.870 -0.020 0.000 1.086 115 L CA 0.894 55.723 54.840 -0.019 0.000 0.760 115 L CB -0.594 41.456 42.059 -0.014 0.000 0.910 115 L HN 0.286 nan 8.230 nan 0.000 0.437 116 V N -0.155 119.746 119.914 -0.021 0.000 2.490 116 V HA -0.304 3.816 4.120 0.000 0.000 0.250 116 V C 2.452 178.526 176.094 -0.033 0.000 1.061 116 V CA 1.737 64.023 62.300 -0.024 0.000 1.064 116 V CB 0.087 31.898 31.823 -0.020 0.000 0.670 116 V HN 0.407 nan 8.190 nan 0.000 0.461 117 M N -0.154 119.425 119.600 -0.035 0.000 2.132 117 M HA -0.100 4.380 4.480 0.000 0.000 0.263 117 M C 2.139 178.419 176.300 -0.035 0.000 1.065 117 M CA 1.825 57.102 55.300 -0.040 0.000 1.122 117 M CB -0.595 31.982 32.600 -0.038 0.000 1.365 117 M HN 0.154 nan 8.290 nan 0.000 0.411 118 R N -0.771 119.711 120.500 -0.029 0.000 2.083 118 R HA -0.172 4.168 4.340 0.000 0.000 0.237 118 R C 2.482 178.766 176.300 -0.026 0.000 1.137 118 R CA 1.893 57.978 56.100 -0.026 0.000 0.951 118 R CB -0.576 29.711 30.300 -0.021 0.000 0.851 118 R HN 0.451 nan 8.270 nan 0.000 0.434 119 R N 0.960 121.445 120.500 -0.025 0.000 2.081 119 R HA -0.118 4.222 4.340 0.000 0.000 0.235 119 R C 2.183 178.465 176.300 -0.030 0.000 1.131 119 R CA 1.450 57.536 56.100 -0.024 0.000 0.960 119 R CB -0.226 30.062 30.300 -0.021 0.000 0.856 119 R HN 0.186 nan 8.270 nan 0.000 0.436 120 I N 0.492 121.040 120.570 -0.037 0.000 2.252 120 I HA -0.253 3.917 4.170 0.000 0.000 0.245 120 I C 2.857 178.946 176.117 -0.046 0.000 1.102 120 I CA 1.098 62.370 61.300 -0.047 0.000 1.385 120 I CB -0.361 37.601 38.000 -0.063 0.000 1.064 120 I HN 0.262 nan 8.210 nan 0.000 0.414 121 R N 1.488 121.963 120.500 -0.041 0.000 2.080 121 R HA -0.204 4.136 4.340 0.000 0.000 0.236 121 R C 2.234 178.514 176.300 -0.033 0.000 1.137 121 R CA 1.576 57.654 56.100 -0.037 0.000 0.943 121 R CB -0.108 30.172 30.300 -0.033 0.000 0.846 121 R HN 0.186 nan 8.270 nan 0.000 0.431 122 K N 0.753 121.136 120.400 -0.029 0.000 2.057 122 K HA -0.158 4.162 4.320 0.000 0.000 0.207 122 K C 2.056 178.641 176.600 -0.025 0.000 1.049 122 K CA 1.710 57.982 56.287 -0.025 0.000 0.931 122 K CB -0.214 32.273 32.500 -0.021 0.000 0.714 122 K HN 0.467 nan 8.250 nan 0.000 0.440 123 E N 0.766 120.950 120.200 -0.027 0.000 2.047 123 E HA -0.147 4.203 4.350 0.000 0.000 0.191 123 E C 1.883 178.465 176.600 -0.030 0.000 0.987 123 E CA 0.999 57.383 56.400 -0.027 0.000 0.799 123 E CB -0.088 29.595 29.700 -0.028 0.000 0.752 123 E HN 0.258 nan 8.360 nan 0.000 0.449 124 N N 0.226 118.905 118.700 -0.036 0.000 2.120 124 N HA -0.127 4.613 4.740 0.000 0.000 0.188 124 N C 1.830 177.321 175.510 -0.033 0.000 1.024 124 N CA 0.752 53.779 53.050 -0.038 0.000 0.852 124 N CB -0.339 38.121 38.487 -0.046 0.000 1.003 124 N HN -0.041 nan 8.380 nan 0.000 0.424 125 V N 1.459 121.355 119.914 -0.031 0.000 2.261 125 V HA -0.217 3.903 4.120 0.000 0.000 0.246 125 V C 1.425 177.504 176.094 -0.024 0.000 1.047 125 V CA 1.785 64.069 62.300 -0.027 0.000 1.015 125 V CB -0.565 31.242 31.823 -0.027 0.000 0.642 125 V HN 0.242 nan 8.190 nan 0.000 0.446 126 D N 0.631 121.017 120.400 -0.023 0.000 2.182 126 D HA -0.131 4.509 4.640 0.000 0.000 0.201 126 D C 1.922 178.210 176.300 -0.020 0.000 0.986 126 D CA 1.574 55.562 54.000 -0.020 0.000 0.847 126 D CB -0.297 40.492 40.800 -0.019 0.000 0.942 126 D HN 0.491 nan 8.370 nan 0.000 0.467 127 A N -0.776 122.030 122.820 -0.023 0.000 2.238 127 A HA 0.451 4.771 4.320 0.000 0.000 0.208 127 A C 1.732 179.302 177.584 -0.022 0.000 1.177 127 A CA 1.061 53.085 52.037 -0.022 0.000 0.804 127 A CB -0.004 18.981 19.000 -0.025 0.000 0.823 127 A HN 0.273 nan 8.150 nan 0.000 0.482 128 G N -0.946 107.840 108.800 -0.023 0.000 2.205 128 G HA2 -0.176 3.784 3.960 0.000 0.000 0.180 128 G HA3 -0.176 3.784 3.960 0.000 0.000 0.180 128 G C -0.029 174.857 174.900 -0.023 0.000 1.004 128 G CA 0.117 45.204 45.100 -0.022 0.000 0.670 128 G HN 0.616 nan 8.290 nan 0.000 0.496 129 E N 1.312 121.497 120.200 -0.026 0.000 2.360 129 E HA 0.486 4.836 4.350 0.000 0.000 0.269 129 E C 0.595 177.179 176.600 -0.026 0.000 1.022 129 E CA -0.495 55.889 56.400 -0.028 0.000 0.887 129 E CB 0.425 30.105 29.700 -0.033 0.000 0.990 129 E HN 0.481 nan 8.360 nan 0.000 0.426 130 R N 2.196 122.682 120.500 -0.023 0.000 2.740 130 R HA 0.547 4.887 4.340 0.000 0.000 0.273 130 R C -1.538 174.750 176.300 -0.020 0.000 0.998 130 R CA -0.697 55.389 56.100 -0.025 0.000 0.900 130 R CB 0.637 30.922 30.300 -0.026 0.000 1.223 130 R HN 0.373 nan 8.270 nan 0.000 0.466 131 A N 3.066 125.871 122.820 -0.025 0.000 2.477 131 A HA 0.366 4.686 4.320 0.000 0.000 0.246 131 A C -0.069 177.508 177.584 -0.012 0.000 1.078 131 A CA -0.306 51.720 52.037 -0.018 0.000 0.770 131 A CB 0.201 19.180 19.000 -0.034 0.000 1.011 131 A HN 0.585 nan 8.150 nan 0.000 0.494 132 K N 0.786 121.207 120.400 0.036 0.000 2.179 132 K HA 0.462 4.782 4.320 0.000 0.000 0.238 132 K C -0.081 176.495 176.600 -0.040 0.000 1.033 132 K CA -0.251 56.076 56.287 0.067 0.000 0.926 132 K CB 0.767 33.417 32.500 0.249 0.000 1.151 132 K HN 0.862 nan 8.250 nan 0.000 0.492 133 Q N -0.580 119.059 119.800 -0.268 0.000 2.377 133 Q HA 0.474 4.814 4.340 0.000 0.000 0.279 133 Q C -1.481 173.873 176.000 -1.077 0.000 1.049 133 Q CA -0.651 54.835 55.803 -0.529 0.000 0.825 133 Q CB 2.066 30.622 28.738 -0.303 0.000 1.401 133 Q HN 0.706 nan 8.270 nan 0.000 0.404 134 A N 2.346 124.458 122.820 -1.181 0.000 2.587 134 A HA 0.107 4.428 4.320 0.000 0.000 0.233 134 A C -0.207 177.173 177.584 -0.341 0.000 1.049 134 A CA -0.137 51.374 52.037 -0.876 0.000 0.754 134 A CB -0.050 18.774 19.000 -0.293 0.000 0.977 134 A HN 0.682 nan 8.150 nan 0.000 0.509 135 L N 2.496 123.642 121.223 -0.129 0.000 2.559 135 L HA 0.322 4.662 4.340 0.000 0.000 0.274 135 L C 0.915 177.924 176.870 0.231 0.000 1.205 135 L CA 0.891 55.773 54.840 0.071 0.000 0.907 135 L CB -0.037 42.080 42.059 0.096 0.000 1.153 135 L HN 0.850 nan 8.230 nan 0.000 0.490 136 A N 5.756 128.701 122.820 0.209 0.000 2.492 136 A HA 0.170 4.490 4.320 0.000 0.000 0.254 136 A C -0.475 177.314 177.584 0.342 0.000 1.091 136 A CA -0.189 51.979 52.037 0.218 0.000 0.768 136 A CB -0.532 18.555 19.000 0.146 0.000 1.028 136 A HN 0.650 nan 8.150 nan 0.000 0.498 137 F N 2.918 122.843 119.950 -0.042 0.000 2.334 137 F HA 0.410 4.937 4.527 0.000 0.000 0.367 137 F C 0.323 176.079 175.800 -0.073 0.000 1.115 137 F CA -0.136 57.669 58.000 -0.325 0.000 1.116 137 F CB 0.540 39.175 39.000 -0.608 0.000 1.230 137 F HN 0.745 nan 8.300 nan 0.000 0.484 138 E N 3.075 123.055 120.200 -0.366 0.000 2.303 138 E HA 0.282 4.632 4.350 0.000 0.000 0.254 138 E C 0.598 176.894 176.600 -0.506 0.000 0.979 138 E CA -0.957 55.333 56.400 -0.184 0.000 0.843 138 E CB 1.258 30.945 29.700 -0.022 0.000 1.245 138 E HN 0.504 nan 8.360 nan 0.000 0.413 139 R N 0.455 120.760 120.500 -0.325 0.000 2.103 139 R HA -0.168 4.172 4.340 0.000 0.000 0.242 139 R C 2.067 178.209 176.300 -0.264 0.000 1.142 139 R CA 2.885 58.759 56.100 -0.375 0.000 0.960 139 R CB -1.158 29.107 30.300 -0.058 0.000 0.858 139 R HN 0.735 nan 8.270 nan 0.000 0.439 140 T N -1.625 112.827 114.554 -0.170 0.000 2.788 140 T HA -0.115 4.235 4.350 0.000 0.000 0.268 140 T C 1.341 175.946 174.700 -0.159 0.000 1.044 140 T CA 1.498 63.528 62.100 -0.118 0.000 1.139 140 T CB -0.388 68.456 68.868 -0.041 0.000 0.867 140 T HN 0.261 nan 8.240 nan 0.000 0.454 141 D N 0.500 120.728 120.400 -0.286 0.000 2.117 141 D HA -0.021 4.619 4.640 0.000 0.000 0.198 141 D C 1.745 177.749 176.300 -0.495 0.000 0.982 141 D CA 0.776 54.545 54.000 -0.384 0.000 0.828 141 D CB -0.436 39.957 40.800 -0.678 0.000 0.967 141 D HN 0.361 nan 8.370 nan 0.000 0.464 142 F N 2.733 122.141 119.950 -0.903 0.000 2.095 142 F HA -0.184 4.343 4.527 0.000 0.000 0.298 142 F C 1.773 177.437 175.800 -0.226 0.000 1.104 142 F CA 1.320 59.011 58.000 -0.515 0.000 1.232 142 F CB -0.397 38.242 39.000 -0.602 0.000 0.987 142 F HN -0.212 nan 8.300 nan 0.000 0.475 143 D N -0.056 120.140 120.400 -0.341 0.000 2.104 143 D HA -0.247 4.393 4.640 0.000 0.000 0.194 143 D C 2.259 178.439 176.300 -0.201 0.000 0.994 143 D CA 1.575 55.385 54.000 -0.317 0.000 0.830 143 D CB -0.688 39.991 40.800 -0.202 0.000 0.959 143 D HN 0.494 nan 8.370 nan 0.000 0.452 144 Q N 0.615 120.341 119.800 -0.124 0.000 2.030 144 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 144 Q C 2.153 178.136 176.000 -0.029 0.000 0.986 144 Q CA 1.561 57.330 55.803 -0.056 0.000 0.843 144 Q CB -0.007 28.729 28.738 -0.003 0.000 0.904 144 Q HN 0.088 nan 8.270 nan 0.000 0.420 145 V N 1.005 120.930 119.914 0.019 0.000 2.343 145 V HA -0.264 3.856 4.120 0.000 0.000 0.247 145 V C 2.546 178.641 176.094 0.002 0.000 1.051 145 V CA 2.073 64.427 62.300 0.090 0.000 1.036 145 V CB -0.717 31.264 31.823 0.263 0.000 0.654 145 V HN 0.376 nan 8.190 nan 0.000 0.451 146 R N 0.563 120.984 120.500 -0.132 0.000 2.096 146 R HA -0.196 4.144 4.340 0.000 0.000 0.240 146 R C 2.657 178.889 176.300 -0.114 0.000 1.139 146 R CA 2.088 58.067 56.100 -0.202 0.000 0.952 146 R CB -0.494 29.528 30.300 -0.463 0.000 0.854 146 R HN 0.708 nan 8.270 nan 0.000 0.436 147 S N 0.098 115.732 115.700 -0.110 0.000 2.423 147 S HA -0.098 4.372 4.470 0.000 0.000 0.231 147 S C 1.920 176.497 174.600 -0.040 0.000 1.014 147 S CA 0.621 58.777 58.200 -0.072 0.000 0.965 147 S CB -0.156 63.001 63.200 -0.071 0.000 0.785 147 S HN 0.144 nan 8.310 nan 0.000 0.495 148 L N 0.247 121.454 121.223 -0.027 0.000 2.156 148 L HA 0.324 4.664 4.340 0.000 0.000 0.208 148 L C 2.030 178.903 176.870 0.005 0.000 1.095 148 L CA 1.544 56.379 54.840 -0.008 0.000 0.770 148 L CB -0.687 41.375 42.059 0.004 0.000 0.914 148 L HN 0.330 nan 8.230 nan 0.000 0.439 149 M N -2.324 117.283 119.600 0.011 0.000 2.331 149 M HA 0.124 4.604 4.480 0.000 0.000 0.266 149 M C 1.814 178.130 176.300 0.026 0.000 1.055 149 M CA 0.245 55.562 55.300 0.028 0.000 1.048 149 M CB -0.143 32.487 32.600 0.050 0.000 1.460 149 M HN 0.167 nan 8.290 nan 0.000 0.519 150 E N 0.864 121.068 120.200 0.008 0.000 2.153 150 E HA -0.156 4.194 4.350 0.000 0.000 0.194 150 E C 1.109 177.721 176.600 0.021 0.000 0.988 150 E CA 0.883 57.289 56.400 0.010 0.000 0.811 150 E CB 0.251 29.941 29.700 -0.017 0.000 0.746 150 E HN 0.440 nan 8.360 nan 0.000 0.466 151 N N 0.344 119.053 118.700 0.015 0.000 2.463 151 N HA -0.059 4.682 4.740 0.000 0.000 0.181 151 N C 0.490 176.017 175.510 0.027 0.000 1.078 151 N CA 0.147 53.208 53.050 0.018 0.000 0.902 151 N CB 0.241 38.733 38.487 0.010 0.000 0.970 151 N HN -0.070 nan 8.380 nan 0.000 0.451 152 S N 0.943 116.663 115.700 0.033 0.000 2.549 152 S HA 0.019 4.489 4.470 0.000 0.000 0.283 152 S C 0.413 175.043 174.600 0.051 0.000 1.320 152 S CA -0.183 58.040 58.200 0.040 0.000 1.058 152 S CB 0.676 63.902 63.200 0.043 0.000 0.882 152 S HN 0.091 nan 8.310 nan 0.000 0.498 153 D N 3.157 123.586 120.400 0.049 0.000 2.395 153 D HA 0.114 4.754 4.640 0.000 0.000 0.213 153 D C 0.077 176.416 176.300 0.066 0.000 1.110 153 D CA -0.025 54.009 54.000 0.055 0.000 0.835 153 D CB 0.217 41.042 40.800 0.042 0.000 0.965 153 D HN 0.505 nan 8.370 nan 0.000 0.505 154 R N 0.539 121.079 120.500 0.067 0.000 2.489 154 R HA 0.079 4.419 4.340 0.000 0.000 0.287 154 R C 1.257 177.623 176.300 0.111 0.000 1.053 154 R CA -0.283 55.863 56.100 0.076 0.000 1.036 154 R CB 1.148 31.485 30.300 0.063 0.000 0.966 154 R HN 0.046 nan 8.270 nan 0.000 0.432 155 C N 2.878 122.258 119.300 0.134 0.000 2.413 155 C HA -0.185 4.275 4.460 0.000 0.000 0.276 155 C C 2.710 177.843 174.990 0.238 0.000 1.248 155 C CA 1.395 60.544 59.018 0.220 0.000 1.742 155 C CB -0.709 27.156 27.740 0.208 0.000 2.017 155 C HN 0.912 nan 8.230 nan 0.000 0.481 156 Q N -0.093 119.790 119.800 0.139 0.000 2.084 156 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 156 Q C 1.638 177.659 176.000 0.036 0.000 0.978 156 Q CA 2.308 58.152 55.803 0.068 0.000 0.844 156 Q CB -0.264 28.501 28.738 0.045 0.000 0.898 156 Q HN 0.623 nan 8.270 nan 0.000 0.426 157 D N 0.513 120.950 120.400 0.063 0.000 2.149 157 D HA -0.112 4.528 4.640 0.000 0.000 0.201 157 D C 1.930 178.277 176.300 0.079 0.000 0.972 157 D CA 0.727 54.761 54.000 0.057 0.000 0.835 157 D CB -0.027 40.809 40.800 0.060 0.000 0.966 157 D HN 0.313 nan 8.370 nan 0.000 0.476 158 I N 1.090 121.741 120.570 0.134 0.000 2.226 158 I HA -0.193 3.977 4.170 0.000 0.000 0.245 158 I C 2.445 178.668 176.117 0.177 0.000 1.100 158 I CA 0.909 62.328 61.300 0.198 0.000 1.374 158 I CB -1.065 37.114 38.000 0.298 0.000 1.057 158 I HN 0.023 nan 8.210 nan 0.000 0.413 159 R N 1.037 121.567 120.500 0.050 0.000 2.070 159 R HA -0.183 4.157 4.340 0.000 0.000 0.233 159 R C 2.074 178.258 176.300 -0.195 0.000 1.137 159 R CA 1.790 57.623 56.100 -0.445 0.000 0.945 159 R CB -0.105 29.685 30.300 -0.849 0.000 0.845 159 R HN 0.350 nan 8.270 nan 0.000 0.430 160 N N 0.894 119.522 118.700 -0.120 0.000 2.166 160 N HA -0.178 4.562 4.740 0.000 0.000 0.186 160 N C 1.632 177.145 175.510 0.005 0.000 1.019 160 N CA 0.859 53.859 53.050 -0.082 0.000 0.856 160 N CB -0.368 38.076 38.487 -0.071 0.000 0.993 160 N HN 0.165 nan 8.380 nan 0.000 0.426 161 L N 1.049 122.305 121.223 0.054 0.000 2.056 161 L HA 0.049 4.389 4.340 0.000 0.000 0.207 161 L C 2.065 179.026 176.870 0.152 0.000 1.078 161 L CA 1.307 56.218 54.840 0.119 0.000 0.749 161 L CB -1.036 41.100 42.059 0.128 0.000 0.901 161 L HN 0.126 nan 8.230 nan 0.000 0.433 162 A N -0.954 121.965 122.820 0.165 0.000 1.908 162 A HA -0.281 4.040 4.320 0.000 0.000 0.218 162 A C 2.269 179.981 177.584 0.214 0.000 1.181 162 A CA 1.900 54.075 52.037 0.230 0.000 0.627 162 A CB -1.139 18.035 19.000 0.290 0.000 0.818 162 A HN 0.535 nan 8.150 nan 0.000 0.445 163 F N 0.710 120.621 119.950 -0.065 0.000 2.075 163 F HA -0.134 4.394 4.527 0.000 0.000 0.297 163 F C 1.864 177.439 175.800 -0.376 0.000 1.113 163 F CA 1.822 59.559 58.000 -0.438 0.000 1.218 163 F CB -0.467 38.020 39.000 -0.855 0.000 0.984 163 F HN 0.135 nan 8.300 nan 0.000 0.472 164 L N 0.246 121.113 121.223 -0.592 0.000 2.079 164 L HA -0.147 4.193 4.340 0.000 0.000 0.210 164 L C 2.829 179.342 176.870 -0.595 0.000 1.081 164 L CA 1.327 55.704 54.840 -0.772 0.000 0.752 164 L CB -1.662 40.104 42.059 -0.489 0.000 0.896 164 L HN 0.390 nan 8.230 nan 0.000 0.433 165 G N 0.392 109.006 108.800 -0.310 0.000 2.433 165 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 165 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 165 G C 1.592 176.336 174.900 -0.260 0.000 1.186 165 G CA 0.788 45.704 45.100 -0.308 0.000 0.779 165 G HN 0.273 nan 8.290 nan 0.000 0.543 166 I N 1.397 121.859 120.570 -0.180 0.000 2.179 166 I HA -0.199 3.971 4.170 0.000 0.000 0.242 166 I C 3.335 179.290 176.117 -0.270 0.000 1.088 166 I CA 0.984 62.197 61.300 -0.146 0.000 1.357 166 I CB -0.292 37.703 38.000 -0.009 0.000 1.051 166 I HN 0.262 nan 8.210 nan 0.000 0.409 167 A N 0.263 122.793 122.820 -0.484 0.000 1.883 167 A HA -0.306 4.014 4.320 0.000 0.000 0.217 167 A C 2.304 179.730 177.584 -0.264 0.000 1.186 167 A CA 1.887 53.654 52.037 -0.450 0.000 0.624 167 A CB -1.108 17.467 19.000 -0.708 0.000 0.822 167 A HN 0.534 nan 8.150 nan 0.000 0.444 168 Y N 0.540 120.609 120.300 -0.385 0.000 2.220 168 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 168 Y C 2.218 177.977 175.900 -0.236 0.000 1.129 168 Y CA 1.910 59.842 58.100 -0.280 0.000 1.161 168 Y CB -0.538 37.685 38.460 -0.395 0.000 0.997 168 Y HN 0.482 nan 8.280 nan 0.000 0.522 169 N N -1.289 117.260 118.700 -0.252 0.000 2.188 169 N HA -0.172 4.568 4.740 0.000 0.000 0.184 169 N C 1.425 176.787 175.510 -0.248 0.000 1.018 169 N CA 1.845 54.765 53.050 -0.216 0.000 0.858 169 N CB -0.092 38.349 38.487 -0.076 0.000 0.989 169 N HN 0.509 nan 8.380 nan 0.000 0.426 170 T N -2.727 111.688 114.554 -0.232 0.000 3.001 170 T HA 0.196 4.546 4.350 0.000 0.000 0.251 170 T C 0.874 175.411 174.700 -0.273 0.000 1.040 170 T CA -0.044 61.927 62.100 -0.214 0.000 0.985 170 T CB 0.256 69.031 68.868 -0.155 0.000 1.011 170 T HN 0.115 nan 8.240 nan 0.000 0.509 171 L N -0.463 120.579 121.223 -0.302 0.000 4.625 171 L HA -0.141 4.199 4.340 0.000 0.000 0.428 171 L C 0.386 177.076 176.870 -0.301 0.000 1.129 171 L CA 0.385 55.029 54.840 -0.326 0.000 0.978 171 L CB -2.337 39.476 42.059 -0.411 0.000 2.043 171 L HN 0.460 nan 8.230 nan 0.000 0.847 172 L N 0.335 121.420 121.223 -0.230 0.000 2.514 172 L HA 0.047 4.387 4.340 0.000 0.000 0.280 172 L C 1.373 178.175 176.870 -0.114 0.000 1.223 172 L CA 0.161 54.901 54.840 -0.168 0.000 0.864 172 L CB 0.234 42.231 42.059 -0.103 0.000 1.118 172 L HN 0.175 nan 8.230 nan 0.000 0.494 173 R N 2.781 123.242 120.500 -0.065 0.000 2.694 173 R HA 0.075 4.415 4.340 0.000 0.000 0.268 173 R C 1.486 177.837 176.300 0.085 0.000 1.061 173 R CA -0.270 55.853 56.100 0.039 0.000 1.133 173 R CB 0.500 30.865 30.300 0.108 0.000 1.020 173 R HN 0.657 nan 8.270 nan 0.000 0.475 174 I N -0.737 119.924 120.570 0.152 0.000 2.335 174 I HA -0.204 3.966 4.170 0.000 0.000 0.251 174 I C 1.925 178.111 176.117 0.115 0.000 1.129 174 I CA 1.726 63.135 61.300 0.181 0.000 1.402 174 I CB -0.520 37.608 38.000 0.214 0.000 1.069 174 I HN 0.602 nan 8.210 nan 0.000 0.424 175 A N 1.466 124.343 122.820 0.096 0.000 1.930 175 A HA -0.174 4.146 4.320 0.000 0.000 0.217 175 A C 2.189 179.816 177.584 0.071 0.000 1.175 175 A CA 1.792 53.877 52.037 0.079 0.000 0.627 175 A CB -0.629 18.431 19.000 0.100 0.000 0.815 175 A HN 0.584 nan 8.150 nan 0.000 0.443 176 E N -0.207 120.034 120.200 0.069 0.000 2.106 176 E HA -0.114 4.236 4.350 0.000 0.000 0.192 176 E C 1.769 178.421 176.600 0.087 0.000 0.984 176 E CA 1.234 57.669 56.400 0.059 0.000 0.806 176 E CB -0.253 29.458 29.700 0.019 0.000 0.750 176 E HN 0.708 nan 8.360 nan 0.000 0.458 177 I N 0.887 121.520 120.570 0.105 0.000 2.286 177 I HA -0.206 3.964 4.170 0.000 0.000 0.245 177 I C 2.450 178.691 176.117 0.207 0.000 1.104 177 I CA 0.747 62.149 61.300 0.169 0.000 1.397 177 I CB -0.250 37.862 38.000 0.187 0.000 1.072 177 I HN 0.087 nan 8.210 nan 0.000 0.417 178 A N 0.707 123.592 122.820 0.109 0.000 1.978 178 A HA -0.193 4.127 4.320 0.000 0.000 0.220 178 A C 2.321 179.884 177.584 -0.034 0.000 1.170 178 A CA 1.484 53.534 52.037 0.023 0.000 0.636 178 A CB -0.534 18.433 19.000 -0.055 0.000 0.810 178 A HN 0.338 nan 8.150 nan 0.000 0.448 179 R N -0.866 119.667 120.500 0.055 0.000 2.313 179 R HA 0.225 4.565 4.340 0.000 0.000 0.199 179 R C -0.315 176.187 176.300 0.337 0.000 0.958 179 R CA -0.157 56.036 56.100 0.155 0.000 1.047 179 R CB -0.182 30.205 30.300 0.144 0.000 0.955 179 R HN 0.483 nan 8.270 nan 0.000 0.481 180 I N 1.928 122.673 120.570 0.293 0.000 2.618 180 I HA -0.031 4.139 4.170 0.000 0.000 0.284 180 I C 0.542 176.851 176.117 0.319 0.000 1.146 180 I CA 0.526 61.986 61.300 0.265 0.000 1.425 180 I CB 0.463 38.601 38.000 0.230 0.000 1.383 180 I HN -0.065 nan 8.210 nan 0.000 0.562 181 R N 4.007 124.623 120.500 0.194 0.000 2.720 181 R HA 0.359 4.699 4.340 0.000 0.000 0.272 181 R C 0.983 177.311 176.300 0.046 0.000 0.991 181 R CA -0.834 55.309 56.100 0.073 0.000 1.010 181 R CB 1.725 31.998 30.300 -0.045 0.000 1.141 181 R HN 0.408 nan 8.270 nan 0.000 0.494 182 V N 2.273 122.190 119.914 0.006 0.000 2.380 182 V HA -0.330 3.790 4.120 0.000 0.000 0.251 182 V C 2.015 178.107 176.094 -0.004 0.000 1.063 182 V CA 2.264 64.560 62.300 -0.005 0.000 1.055 182 V CB -0.694 31.110 31.823 -0.032 0.000 0.657 182 V HN 0.777 nan 8.190 nan 0.000 0.455 183 K N 0.031 120.423 120.400 -0.014 0.000 2.442 183 K HA -0.128 4.192 4.320 0.000 0.000 0.198 183 K C 1.215 177.819 176.600 0.007 0.000 1.042 183 K CA 1.586 57.864 56.287 -0.014 0.000 0.958 183 K CB -0.268 32.214 32.500 -0.030 0.000 0.766 183 K HN 0.363 nan 8.250 nan 0.000 0.474 184 D N 0.880 121.303 120.400 0.039 0.000 2.347 184 D HA 0.011 4.651 4.640 0.000 0.000 0.215 184 D C 0.218 176.567 176.300 0.081 0.000 0.976 184 D CA 0.449 54.501 54.000 0.086 0.000 0.884 184 D CB 0.193 41.071 40.800 0.131 0.000 0.915 184 D HN 0.201 nan 8.370 nan 0.000 0.526 185 I N 1.676 122.276 120.570 0.049 0.000 2.371 185 I HA 0.117 4.287 4.170 0.000 0.000 0.290 185 I C 1.064 177.198 176.117 0.027 0.000 1.028 185 I CA -0.323 61.002 61.300 0.041 0.000 1.345 185 I CB 0.763 38.780 38.000 0.029 0.000 1.407 185 I HN -0.179 nan 8.210 nan 0.000 0.501 186 S N 7.074 122.793 115.700 0.031 0.000 2.971 186 S HA 0.871 5.341 4.470 0.000 0.000 0.320 186 S C -0.480 174.132 174.600 0.019 0.000 1.111 186 S CA -0.907 57.305 58.200 0.019 0.000 0.870 186 S CB 2.640 65.850 63.200 0.017 0.000 1.331 186 S HN 0.528 nan 8.310 nan 0.000 0.635 187 R N 0.504 121.012 120.500 0.014 0.000 2.651 187 R HA 0.599 4.939 4.340 0.000 0.000 0.278 187 R C -0.713 175.594 176.300 0.012 0.000 1.010 187 R CA -0.115 55.993 56.100 0.014 0.000 0.896 187 R CB 2.068 32.374 30.300 0.010 0.000 1.211 187 R HN 1.023 nan 8.270 nan 0.000 0.456 188 T N -0.893 113.669 114.554 0.013 0.000 2.882 188 T HA 0.155 4.505 4.350 0.000 0.000 0.287 188 T C 0.551 175.257 174.700 0.009 0.000 1.014 188 T CA -0.673 61.433 62.100 0.011 0.000 1.049 188 T CB 0.848 69.723 68.868 0.011 0.000 1.001 188 T HN 0.446 nan 8.240 nan 0.000 0.525 189 D N 1.983 122.387 120.400 0.007 0.000 2.158 189 D HA -0.061 4.579 4.640 0.000 0.000 0.197 189 D C 2.143 178.447 176.300 0.007 0.000 0.995 189 D CA 1.749 55.753 54.000 0.006 0.000 0.846 189 D CB -0.738 40.065 40.800 0.005 0.000 0.941 189 D HN 0.864 nan 8.370 nan 0.000 0.456 190 G N -1.215 107.590 108.800 0.009 0.000 2.848 190 G HA2 0.243 4.203 3.960 0.000 0.000 0.208 190 G HA3 0.243 4.203 3.960 0.000 0.000 0.208 190 G C 1.196 176.103 174.900 0.012 0.000 1.152 190 G CA 0.658 45.764 45.100 0.010 0.000 0.789 190 G HN 0.489 nan 8.290 nan 0.000 0.531 191 G N -0.541 108.266 108.800 0.013 0.000 2.195 191 G HA2 -0.236 3.724 3.960 0.000 0.000 0.224 191 G HA3 -0.236 3.724 3.960 0.000 0.000 0.224 191 G C 0.521 175.433 174.900 0.019 0.000 0.990 191 G CA -0.210 44.899 45.100 0.015 0.000 0.639 191 G HN 0.582 nan 8.290 nan 0.000 0.514 192 R N 0.338 120.850 120.500 0.020 0.000 2.389 192 R HA 0.558 4.898 4.340 0.000 0.000 0.295 192 R C 1.014 177.329 176.300 0.024 0.000 1.075 192 R CA -0.280 55.834 56.100 0.024 0.000 1.005 192 R CB 0.495 30.808 30.300 0.022 0.000 0.987 192 R HN 0.332 nan 8.270 nan 0.000 0.452 193 M N 3.082 122.700 119.600 0.030 0.000 2.248 193 M HA 0.121 4.601 4.480 0.000 0.000 0.337 193 M C -0.487 175.829 176.300 0.027 0.000 1.121 193 M CA 0.660 55.978 55.300 0.031 0.000 1.155 193 M CB 0.500 33.124 32.600 0.039 0.000 1.514 193 M HN 0.330 nan 8.290 nan 0.000 0.452 194 L N 4.454 125.693 121.223 0.028 0.000 2.409 194 L HA 0.552 4.892 4.340 0.000 0.000 0.272 194 L C -1.074 175.821 176.870 0.040 0.000 0.980 194 L CA -0.473 54.384 54.840 0.027 0.000 0.826 194 L CB 1.935 44.012 42.059 0.030 0.000 1.268 194 L HN 0.621 nan 8.230 nan 0.000 0.407 195 I N 1.987 122.577 120.570 0.033 0.000 2.330 195 I HA 0.225 4.395 4.170 0.000 0.000 0.289 195 I C -0.201 175.943 176.117 0.044 0.000 1.001 195 I CA -0.644 60.685 61.300 0.049 0.000 1.193 195 I CB 1.337 39.361 38.000 0.040 0.000 1.345 195 I HN 0.547 nan 8.210 nan 0.000 0.461 196 H N 7.495 126.572 119.070 0.012 0.000 2.848 196 H HA 0.362 4.918 4.556 0.000 0.000 0.317 196 H C -0.876 174.461 175.328 0.015 0.000 1.046 196 H CA 0.050 56.103 56.048 0.008 0.000 1.470 196 H CB 0.597 30.363 29.762 0.007 0.000 1.483 196 H HN 0.324 nan 8.280 nan 0.000 0.548 197 I N 5.214 125.435 120.570 -0.582 0.000 2.418 197 I HA 0.200 4.370 4.170 0.000 0.000 0.287 197 I C 1.200 177.045 176.117 -0.454 0.000 1.008 197 I CA -0.175 60.916 61.300 -0.348 0.000 1.104 197 I CB 1.432 39.317 38.000 -0.192 0.000 1.264 197 I HN 0.942 nan 8.210 nan 0.000 0.438 198 G N 5.858 114.555 108.800 -0.172 0.000 2.673 198 G HA2 0.049 4.009 3.960 0.000 0.000 0.208 198 G HA3 0.049 4.009 3.960 0.000 0.000 0.208 198 G C 0.703 175.598 174.900 -0.009 0.000 1.128 198 G CA -0.043 45.041 45.100 -0.027 0.000 0.805 198 G HN 0.488 nan 8.290 nan 0.000 0.526 199 R N 0.913 121.414 120.500 0.001 0.000 2.480 199 R HA 0.544 4.884 4.340 0.000 0.000 0.306 199 R C -0.562 175.740 176.300 0.002 0.000 0.958 199 R CA -0.172 55.935 56.100 0.012 0.000 0.861 199 R CB 1.501 31.824 30.300 0.038 0.000 1.171 199 R HN 0.209 nan 8.270 nan 0.000 0.445 200 T N -0.528 114.022 114.554 -0.006 0.000 2.858 200 T HA 0.235 4.585 4.350 0.000 0.000 0.285 200 T C 0.932 175.644 174.700 0.021 0.000 1.052 200 T CA -0.911 61.186 62.100 -0.005 0.000 1.009 200 T CB 1.420 70.259 68.868 -0.049 0.000 1.241 200 T HN 0.628 nan 8.240 nan 0.000 0.542 201 K N -0.029 120.391 120.400 0.034 0.000 2.160 201 K HA -0.154 4.166 4.320 0.000 0.000 0.206 201 K C 1.548 178.177 176.600 0.049 0.000 1.047 201 K CA 2.193 58.515 56.287 0.058 0.000 0.930 201 K CB -0.596 31.949 32.500 0.076 0.000 0.720 201 K HN 0.817 nan 8.250 nan 0.000 0.450 202 T N -2.240 112.331 114.554 0.027 0.000 3.040 202 T HA 0.219 4.569 4.350 0.000 0.000 0.266 202 T C -0.002 174.703 174.700 0.009 0.000 1.005 202 T CA -0.636 61.480 62.100 0.027 0.000 0.906 202 T CB 0.378 69.267 68.868 0.035 0.000 1.082 202 T HN 0.083 nan 8.240 nan 0.000 0.531 203 L N 1.784 123.005 121.223 -0.002 0.000 2.406 203 L HA 0.743 5.083 4.340 0.000 0.000 0.272 203 L C -1.594 175.274 176.870 -0.003 0.000 0.980 203 L CA -0.853 53.981 54.840 -0.010 0.000 0.831 203 L CB 2.164 44.203 42.059 -0.033 0.000 1.253 203 L HN -0.002 nan 8.230 nan 0.000 0.406 204 V N 4.013 123.928 119.914 0.002 0.000 2.325 204 V HA 0.759 4.879 4.120 0.000 0.000 0.280 204 V C -0.278 175.822 176.094 0.010 0.000 1.016 204 V CA -0.227 62.078 62.300 0.007 0.000 0.818 204 V CB 0.922 32.748 31.823 0.005 0.000 1.019 204 V HN 0.807 nan 8.190 nan 0.000 0.434 205 S N 2.493 118.203 115.700 0.018 0.000 2.543 205 S HA 0.368 4.838 4.470 0.000 0.000 0.271 205 S C 0.855 175.487 174.600 0.053 0.000 1.148 205 S CA 0.236 58.452 58.200 0.026 0.000 0.914 205 S CB 2.215 65.425 63.200 0.017 0.000 1.096 205 S HN 0.922 nan 8.310 nan 0.000 0.471 206 T N 1.569 116.152 114.554 0.049 0.000 3.085 206 T HA 0.192 4.542 4.350 0.000 0.000 0.263 206 T C 1.718 176.470 174.700 0.086 0.000 1.127 206 T CA 0.889 63.026 62.100 0.063 0.000 1.103 206 T CB -0.228 68.658 68.868 0.030 0.000 0.921 206 T HN 0.773 nan 8.240 nan 0.000 0.510 207 A N 1.539 124.407 122.820 0.080 0.000 1.878 207 A HA 0.559 4.879 4.320 0.000 0.000 0.213 207 A C 1.849 179.543 177.584 0.183 0.000 1.192 207 A CA 0.930 53.027 52.037 0.100 0.000 0.619 207 A CB -1.304 17.728 19.000 0.052 0.000 0.837 207 A HN 1.337 nan 8.150 nan 0.000 0.446 208 G N -1.613 107.239 108.800 0.086 0.000 2.601 208 G HA2 0.042 4.002 3.960 0.000 0.000 0.252 208 G HA3 0.042 4.002 3.960 0.000 0.000 0.252 208 G C 0.079 174.917 174.900 -0.104 0.000 1.294 208 G CA 0.818 45.888 45.100 -0.050 0.000 0.912 208 G HN 1.907 nan 8.290 nan 0.000 0.574 209 V N -3.896 115.866 119.914 -0.254 0.000 3.078 209 V HA 0.919 5.040 4.120 0.000 0.000 0.311 209 V C -0.604 175.375 176.094 -0.192 0.000 1.138 209 V CA -1.061 61.140 62.300 -0.164 0.000 1.007 209 V CB 2.128 33.864 31.823 -0.144 0.000 1.045 209 V HN 0.944 nan 8.190 nan 0.000 0.432 210 E N 1.797 121.948 120.200 -0.081 0.000 2.183 210 E HA 0.540 4.890 4.350 0.000 0.000 0.271 210 E C -1.200 175.364 176.600 -0.060 0.000 0.919 210 E CA -0.810 55.563 56.400 -0.044 0.000 0.781 210 E CB 2.219 31.929 29.700 0.016 0.000 1.140 210 E HN 0.566 nan 8.360 nan 0.000 0.402 211 K N 1.011 121.377 120.400 -0.056 0.000 2.307 211 K HA 0.556 4.876 4.320 0.000 0.000 0.263 211 K C -0.501 176.077 176.600 -0.035 0.000 0.973 211 K CA -0.761 55.487 56.287 -0.065 0.000 0.846 211 K CB 2.075 34.525 32.500 -0.083 0.000 1.100 211 K HN 0.511 nan 8.250 nan 0.000 0.438 212 A N 4.533 127.331 122.820 -0.036 0.000 2.331 212 A HA 0.573 4.893 4.320 0.000 0.000 0.283 212 A C -0.150 177.426 177.584 -0.013 0.000 1.142 212 A CA -0.594 51.434 52.037 -0.016 0.000 0.812 212 A CB 0.283 19.275 19.000 -0.014 0.000 1.074 212 A HN 0.672 nan 8.150 nan 0.000 0.497 213 L N 2.242 123.470 121.223 0.008 0.000 2.334 213 L HA 0.433 4.774 4.340 0.000 0.000 0.275 213 L C 1.086 177.978 176.870 0.037 0.000 1.036 213 L CA -0.655 54.200 54.840 0.024 0.000 0.807 213 L CB 1.800 43.884 42.059 0.041 0.000 1.231 213 L HN 0.924 nan 8.230 nan 0.000 0.438 214 S N 1.580 117.314 115.700 0.055 0.000 2.606 214 S HA 0.199 4.669 4.470 0.000 0.000 0.257 214 S C 1.127 175.766 174.600 0.066 0.000 1.327 214 S CA -0.548 57.690 58.200 0.064 0.000 0.984 214 S CB 0.620 63.875 63.200 0.092 0.000 0.941 214 S HN 0.568 nan 8.310 nan 0.000 0.576 215 L N 0.982 122.239 121.223 0.057 0.000 2.046 215 L HA 0.028 4.368 4.340 0.000 0.000 0.208 215 L C 2.890 179.798 176.870 0.063 0.000 1.077 215 L CA 1.529 56.400 54.840 0.051 0.000 0.747 215 L CB -1.336 40.747 42.059 0.039 0.000 0.896 215 L HN 0.983 nan 8.230 nan 0.000 0.432 216 G N -0.472 108.374 108.800 0.076 0.000 2.433 216 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 216 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 216 G C 1.567 176.540 174.900 0.122 0.000 1.186 216 G CA 0.913 46.064 45.100 0.085 0.000 0.779 216 G HN 0.184 nan 8.290 nan 0.000 0.543 217 V N 1.013 121.023 119.914 0.159 0.000 2.427 217 V HA -0.161 3.959 4.120 0.000 0.000 0.248 217 V C 3.125 179.298 176.094 0.132 0.000 1.051 217 V CA 2.209 64.618 62.300 0.183 0.000 1.048 217 V CB -0.967 30.963 31.823 0.179 0.000 0.666 217 V HN 0.375 nan 8.190 nan 0.000 0.456 218 T N -0.040 114.573 114.554 0.099 0.000 2.653 218 T HA -0.283 4.067 4.350 0.000 0.000 0.268 218 T C 1.923 176.673 174.700 0.083 0.000 1.035 218 T CA 1.833 63.981 62.100 0.080 0.000 1.154 218 T CB -0.263 68.641 68.868 0.059 0.000 0.862 218 T HN 0.500 nan 8.240 nan 0.000 0.441 219 K N 0.570 121.019 120.400 0.081 0.000 2.057 219 K HA 0.034 4.354 4.320 0.000 0.000 0.207 219 K C 2.327 178.986 176.600 0.098 0.000 1.049 219 K CA 0.965 57.297 56.287 0.075 0.000 0.931 219 K CB -0.409 32.127 32.500 0.060 0.000 0.714 219 K HN 0.322 nan 8.250 nan 0.000 0.440 220 L N 0.722 122.019 121.223 0.124 0.000 2.042 220 L HA -0.211 4.129 4.340 0.000 0.000 0.210 220 L C 2.397 179.381 176.870 0.191 0.000 1.076 220 L CA 1.017 55.951 54.840 0.157 0.000 0.749 220 L CB -0.634 41.538 42.059 0.188 0.000 0.893 220 L HN -0.023 nan 8.230 nan 0.000 0.432 221 V N -0.220 119.800 119.914 0.177 0.000 2.358 221 V HA -0.244 3.877 4.120 0.000 0.000 0.246 221 V C 2.362 178.554 176.094 0.164 0.000 1.047 221 V CA 1.765 64.182 62.300 0.195 0.000 1.035 221 V CB -0.538 31.370 31.823 0.142 0.000 0.658 221 V HN 0.458 nan 8.190 nan 0.000 0.452 222 E N 0.020 120.281 120.200 0.103 0.000 2.085 222 E HA -0.251 4.099 4.350 0.000 0.000 0.194 222 E C 2.438 179.069 176.600 0.052 0.000 0.994 222 E CA 1.251 57.683 56.400 0.054 0.000 0.801 222 E CB -0.219 29.505 29.700 0.040 0.000 0.743 222 E HN 0.504 nan 8.360 nan 0.000 0.453 223 R N 0.376 120.932 120.500 0.094 0.000 2.083 223 R HA -0.150 4.190 4.340 0.000 0.000 0.237 223 R C 2.170 178.550 176.300 0.134 0.000 1.137 223 R CA 1.738 57.898 56.100 0.100 0.000 0.951 223 R CB -0.379 29.994 30.300 0.122 0.000 0.851 223 R HN 0.452 nan 8.270 nan 0.000 0.434 224 W N 1.168 122.482 121.300 0.023 0.000 2.381 224 W HA -0.173 4.487 4.660 0.000 0.000 0.301 224 W C 1.473 177.977 176.519 -0.025 0.000 1.205 224 W CA 1.251 58.604 57.345 0.013 0.000 1.285 224 W CB -0.201 29.272 29.460 0.021 0.000 1.133 224 W HN 0.053 nan 8.180 nan 0.000 0.521 225 I N 1.011 121.417 120.570 -0.274 0.000 2.208 225 I HA -0.353 3.817 4.170 0.000 0.000 0.245 225 I C 2.870 178.787 176.117 -0.334 0.000 1.097 225 I CA 1.842 62.907 61.300 -0.391 0.000 1.363 225 I CB -0.787 37.112 38.000 -0.168 0.000 1.051 225 I HN -0.023 nan 8.210 nan 0.000 0.413 226 S N 0.493 116.078 115.700 -0.192 0.000 2.355 226 S HA -0.130 4.340 4.470 0.000 0.000 0.222 226 S C 2.029 176.533 174.600 -0.160 0.000 1.031 226 S CA 1.654 59.771 58.200 -0.138 0.000 0.993 226 S CB -0.298 62.864 63.200 -0.062 0.000 0.859 226 S HN 0.380 nan 8.310 nan 0.000 0.453 227 V N 0.878 120.691 119.914 -0.169 0.000 3.129 227 V HA 0.159 4.279 4.120 0.000 0.000 0.259 227 V C 2.098 178.037 176.094 -0.259 0.000 1.116 227 V CA 1.502 63.718 62.300 -0.140 0.000 1.127 227 V CB -0.541 31.267 31.823 -0.024 0.000 0.742 227 V HN 0.634 nan 8.190 nan 0.000 0.474 228 S N 0.207 115.579 115.700 -0.548 0.000 2.470 228 S HA 0.322 4.792 4.470 0.000 0.000 0.222 228 S C 1.898 176.253 174.600 -0.409 0.000 1.024 228 S CA 0.820 58.601 58.200 -0.697 0.000 0.931 228 S CB -0.067 62.122 63.200 -1.686 0.000 0.791 228 S HN 1.789 nan 8.310 nan 0.000 0.513 229 G N 1.297 109.886 108.800 -0.350 0.000 2.179 229 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 229 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 229 G C 0.821 175.598 174.900 -0.205 0.000 1.010 229 G CA 0.701 45.666 45.100 -0.223 0.000 0.736 229 G HN 1.439 nan 8.290 nan 0.000 0.513 230 V N -2.875 116.871 119.914 -0.280 0.000 2.913 230 V HA 0.274 4.394 4.120 0.000 0.000 0.260 230 V C 2.687 178.707 176.094 -0.123 0.000 1.098 230 V CA 2.068 64.264 62.300 -0.174 0.000 1.121 230 V CB -0.725 31.006 31.823 -0.155 0.000 0.714 230 V HN 1.373 nan 8.190 nan 0.000 0.487 231 A N 0.362 123.100 122.820 -0.137 0.000 2.168 231 A HA -0.106 4.214 4.320 0.000 0.000 0.215 231 A C 1.732 179.271 177.584 -0.076 0.000 1.152 231 A CA 1.265 53.245 52.037 -0.096 0.000 0.716 231 A CB -0.704 18.240 19.000 -0.094 0.000 0.794 231 A HN 0.535 nan 8.150 nan 0.000 0.465 232 D N 0.201 120.554 120.400 -0.078 0.000 2.271 232 D HA -0.085 4.555 4.640 0.000 0.000 0.207 232 D C 0.063 176.333 176.300 -0.051 0.000 0.983 232 D CA 1.553 55.517 54.000 -0.061 0.000 0.878 232 D CB 0.018 40.783 40.800 -0.058 0.000 0.920 232 D HN 0.518 nan 8.370 nan 0.000 0.479 233 D N -2.287 118.081 120.400 -0.054 0.000 2.891 233 D HA 0.169 4.809 4.640 0.000 0.000 0.224 233 D C -2.424 173.841 176.300 -0.058 0.000 1.321 233 D CA -1.832 52.137 54.000 -0.051 0.000 0.929 233 D CB 2.008 42.780 40.800 -0.048 0.000 1.551 233 D HN -0.277 nan 8.370 nan 0.000 0.574 234 P HA 0.100 nan 4.420 nan 0.000 0.242 234 P C 0.615 177.872 177.300 -0.073 0.000 1.197 234 P CA 0.333 63.400 63.100 -0.055 0.000 0.765 234 P CB 0.339 32.011 31.700 -0.046 0.000 0.936 235 N N -1.053 117.592 118.700 -0.092 0.000 2.373 235 N HA 0.018 4.758 4.740 0.000 0.000 0.181 235 N C 0.321 175.701 175.510 -0.217 0.000 1.082 235 N CA 0.325 53.290 53.050 -0.142 0.000 0.885 235 N CB -0.449 37.963 38.487 -0.124 0.000 0.977 235 N HN 0.116 nan 8.380 nan 0.000 0.462 236 N N 1.154 119.770 118.700 -0.140 0.000 2.412 236 N HA -0.071 4.669 4.740 0.000 0.000 0.254 236 N C -0.185 175.264 175.510 -0.101 0.000 1.232 236 N CA 0.354 53.338 53.050 -0.111 0.000 0.880 236 N CB 0.194 38.661 38.487 -0.033 0.000 1.076 236 N HN 0.153 nan 8.380 nan 0.000 0.458 237 Y N 1.106 121.441 120.300 0.059 0.000 2.578 237 Y HA -0.088 4.462 4.550 0.000 0.000 0.339 237 Y C 1.654 177.608 175.900 0.091 0.000 1.231 237 Y CA -0.499 57.653 58.100 0.088 0.000 1.461 237 Y CB 0.540 39.069 38.460 0.116 0.000 1.323 237 Y HN 0.443 nan 8.280 nan 0.000 0.590 238 L N 2.443 123.817 121.223 0.251 0.000 2.012 238 L HA -0.084 4.256 4.340 0.000 0.000 0.210 238 L C -0.069 176.860 176.870 0.099 0.000 1.073 238 L CA 1.635 56.518 54.840 0.072 0.000 0.748 238 L CB -0.387 41.630 42.059 -0.070 0.000 0.891 238 L HN 0.413 nan 8.230 nan 0.000 0.431 239 F N -0.506 119.647 119.950 0.339 0.000 2.421 239 F HA 0.455 4.982 4.527 0.000 0.000 0.337 239 F C 0.563 176.501 175.800 0.230 0.000 1.105 239 F CA -0.532 57.610 58.000 0.237 0.000 1.049 239 F CB 0.924 39.914 39.000 -0.018 0.000 1.139 239 F HN 0.161 nan 8.300 nan 0.000 0.479 240 C N 1.738 121.319 119.300 0.469 0.000 3.285 240 C HA 0.793 5.253 4.460 0.000 0.000 0.320 240 C C -0.460 174.676 174.990 0.243 0.000 1.411 240 C CA -1.517 57.694 59.018 0.322 0.000 1.429 240 C CB 1.818 29.754 27.740 0.327 0.000 1.812 240 C HN 1.009 nan 8.230 nan 0.000 0.454 241 R N 0.958 121.554 120.500 0.161 0.000 2.615 241 R HA 0.725 5.065 4.340 0.000 0.000 0.270 241 R C -1.312 175.079 176.300 0.152 0.000 1.081 241 R CA -0.324 55.839 56.100 0.105 0.000 1.154 241 R CB 0.423 30.761 30.300 0.063 0.000 1.063 241 R HN 0.618 nan 8.270 nan 0.000 0.519 242 V N 2.756 122.737 119.914 0.112 0.000 2.409 242 V HA 0.339 4.459 4.120 0.000 0.000 0.290 242 V C 0.216 176.358 176.094 0.080 0.000 1.017 242 V CA -0.844 61.535 62.300 0.130 0.000 0.841 242 V CB 1.337 33.255 31.823 0.158 0.000 1.003 242 V HN 0.735 nan 8.190 nan 0.000 0.426 243 R N 2.584 123.127 120.500 0.073 0.000 2.649 243 R HA 0.231 4.571 4.340 0.000 0.000 0.270 243 R C 1.493 177.821 176.300 0.047 0.000 1.105 243 R CA -0.475 55.656 56.100 0.051 0.000 1.193 243 R CB 0.780 31.107 30.300 0.045 0.000 1.120 243 R HN 0.792 nan 8.270 nan 0.000 0.561 244 K N 0.610 121.032 120.400 0.036 0.000 2.442 244 K HA -0.126 4.194 4.320 0.000 0.000 0.198 244 K C 0.660 177.280 176.600 0.034 0.000 1.044 244 K CA 1.622 57.929 56.287 0.033 0.000 0.948 244 K CB -0.136 32.380 32.500 0.026 0.000 0.762 244 K HN 0.484 nan 8.250 nan 0.000 0.472 245 N N 0.708 119.429 118.700 0.035 0.000 2.362 245 N HA 0.041 4.781 4.740 0.000 0.000 0.204 245 N C 0.856 176.390 175.510 0.040 0.000 1.166 245 N CA 0.553 53.623 53.050 0.033 0.000 0.831 245 N CB 0.255 38.759 38.487 0.028 0.000 1.008 245 N HN 0.425 nan 8.380 nan 0.000 0.472 246 G N -0.738 108.093 108.800 0.051 0.000 2.153 246 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 246 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 246 G C -0.427 174.517 174.900 0.073 0.000 0.994 246 G CA 0.487 45.626 45.100 0.066 0.000 0.698 246 G HN 0.327 nan 8.290 nan 0.000 0.521 247 V N 0.712 120.665 119.914 0.065 0.000 2.427 247 V HA 0.765 4.885 4.120 0.000 0.000 0.286 247 V C 0.819 176.963 176.094 0.083 0.000 1.034 247 V CA -0.343 61.992 62.300 0.059 0.000 0.893 247 V CB 1.491 33.336 31.823 0.037 0.000 0.982 247 V HN 0.970 nan 8.190 nan 0.000 0.452 248 A N 3.880 126.753 122.820 0.087 0.000 2.340 248 A HA 0.782 5.102 4.320 0.000 0.000 0.268 248 A C 0.409 178.043 177.584 0.083 0.000 1.100 248 A CA 0.008 52.124 52.037 0.133 0.000 0.803 248 A CB 0.781 19.840 19.000 0.099 0.000 1.043 248 A HN 1.391 nan 8.150 nan 0.000 0.488 249 A N 3.598 126.487 122.820 0.114 0.000 2.938 249 A HA 0.636 4.957 4.320 0.000 0.000 0.344 249 A C -2.609 175.032 177.584 0.096 0.000 1.142 249 A CA -1.445 50.642 52.037 0.082 0.000 0.841 249 A CB -0.328 18.718 19.000 0.076 0.000 1.083 249 A HN 0.590 nan 8.150 nan 0.000 0.479 250 P HA 0.270 nan 4.420 nan 0.000 0.269 250 P C 0.034 177.383 177.300 0.081 0.000 1.217 250 P CA 0.320 63.465 63.100 0.075 0.000 0.783 250 P CB 0.833 32.536 31.700 0.006 0.000 0.898 251 S N 0.029 115.796 115.700 0.111 0.000 2.542 251 S HA 0.578 5.048 4.470 0.000 0.000 0.276 251 S C -0.149 174.513 174.600 0.102 0.000 1.148 251 S CA -0.094 58.172 58.200 0.112 0.000 0.886 251 S CB 0.808 64.100 63.200 0.153 0.000 1.109 251 S HN 0.340 nan 8.310 nan 0.000 0.458 252 A N 2.253 125.081 122.820 0.013 0.000 2.348 252 A HA 0.297 4.617 4.320 0.000 0.000 0.224 252 A C 1.468 179.007 177.584 -0.075 0.000 1.227 252 A CA 1.059 53.013 52.037 -0.138 0.000 0.885 252 A CB -0.383 18.543 19.000 -0.125 0.000 0.933 252 A HN 1.128 nan 8.150 nan 0.000 0.506 253 T N -3.126 111.497 114.554 0.115 0.000 2.964 253 T HA 0.205 4.555 4.350 0.000 0.000 0.249 253 T C 0.796 175.664 174.700 0.279 0.000 1.000 253 T CA 0.652 62.857 62.100 0.176 0.000 0.992 253 T CB -0.306 68.616 68.868 0.090 0.000 1.087 253 T HN 0.545 nan 8.240 nan 0.000 0.489 254 S N 1.310 117.170 115.700 0.267 0.000 2.454 254 S HA 0.575 5.045 4.470 0.000 0.000 0.306 254 S C -0.695 173.976 174.600 0.118 0.000 1.100 254 S CA -0.865 57.438 58.200 0.170 0.000 1.087 254 S CB 1.781 65.038 63.200 0.094 0.000 1.019 254 S HN 0.399 nan 8.310 nan 0.000 0.480 255 Q N 1.439 121.136 119.800 -0.173 0.000 2.299 255 Q HA 0.358 4.698 4.340 0.000 0.000 0.246 255 Q C -0.430 175.490 176.000 -0.133 0.000 0.935 255 Q CA -0.867 54.694 55.803 -0.404 0.000 0.887 255 Q CB 0.794 29.206 28.738 -0.544 0.000 1.223 255 Q HN 0.704 nan 8.270 nan 0.000 0.439 256 L N 2.204 123.379 121.223 -0.081 0.000 2.540 256 L HA -0.008 4.332 4.340 0.000 0.000 0.276 256 L C -0.086 176.723 176.870 -0.101 0.000 1.212 256 L CA 0.657 55.459 54.840 -0.062 0.000 0.893 256 L CB 0.473 42.498 42.059 -0.056 0.000 1.138 256 L HN 0.740 nan 8.230 nan 0.000 0.491 257 S N 1.816 117.469 115.700 -0.079 0.000 2.573 257 S HA 0.068 4.538 4.470 0.000 0.000 0.277 257 S C 1.402 175.955 174.600 -0.079 0.000 1.346 257 S CA 0.015 58.177 58.200 -0.063 0.000 1.034 257 S CB 0.521 63.700 63.200 -0.036 0.000 0.879 257 S HN 0.846 nan 8.310 nan 0.000 0.528 258 T N -0.271 114.259 114.554 -0.040 0.000 2.881 258 T HA -0.132 4.219 4.350 0.000 0.000 0.270 258 T C 1.725 176.410 174.700 -0.026 0.000 1.068 258 T CA 0.967 63.051 62.100 -0.025 0.000 1.131 258 T CB -0.364 68.519 68.868 0.024 0.000 0.871 258 T HN 0.615 nan 8.240 nan 0.000 0.479 259 R N 2.206 122.693 120.500 -0.021 0.000 2.083 259 R HA 0.142 4.482 4.340 0.000 0.000 0.237 259 R C 2.631 178.906 176.300 -0.042 0.000 1.137 259 R CA 1.790 57.880 56.100 -0.016 0.000 0.951 259 R CB -1.268 29.027 30.300 -0.008 0.000 0.851 259 R HN 0.492 nan 8.270 nan 0.000 0.434 260 A N 0.295 123.067 122.820 -0.080 0.000 1.933 260 A HA -0.084 4.236 4.320 0.000 0.000 0.218 260 A C 2.252 179.701 177.584 -0.226 0.000 1.175 260 A CA 1.486 53.446 52.037 -0.128 0.000 0.628 260 A CB -0.598 18.320 19.000 -0.138 0.000 0.814 260 A HN 0.353 nan 8.150 nan 0.000 0.444 261 L N -0.778 120.269 121.223 -0.293 0.000 2.046 261 L HA -0.215 4.125 4.340 0.000 0.000 0.208 261 L C 2.551 179.349 176.870 -0.121 0.000 1.077 261 L CA 1.665 56.202 54.840 -0.504 0.000 0.747 261 L CB -0.739 41.027 42.059 -0.489 0.000 0.896 261 L HN 0.461 nan 8.230 nan 0.000 0.432 262 E N 0.325 120.552 120.200 0.045 0.000 2.058 262 E HA -0.198 4.152 4.350 0.000 0.000 0.194 262 E C 2.252 178.942 176.600 0.151 0.000 0.997 262 E CA 1.166 57.669 56.400 0.170 0.000 0.801 262 E CB -0.374 29.387 29.700 0.101 0.000 0.746 262 E HN 0.570 nan 8.360 nan 0.000 0.450 263 G N 1.255 110.078 108.800 0.040 0.000 2.442 263 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 263 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 263 G C 1.589 176.510 174.900 0.034 0.000 1.141 263 G CA 0.712 45.831 45.100 0.032 0.000 0.763 263 G HN 0.127 nan 8.290 nan 0.000 0.554 264 I N -0.395 120.135 120.570 -0.066 0.000 2.127 264 I HA -0.169 4.002 4.170 0.000 0.000 0.241 264 I C 2.517 178.648 176.117 0.023 0.000 1.075 264 I CA 1.105 62.335 61.300 -0.117 0.000 1.334 264 I CB -0.330 37.441 38.000 -0.381 0.000 1.040 264 I HN 0.120 nan 8.210 nan 0.000 0.405 265 F N 0.853 120.871 119.950 0.114 0.000 2.095 265 F HA -0.272 4.255 4.527 0.000 0.000 0.298 265 F C 2.712 178.706 175.800 0.323 0.000 1.104 265 F CA 1.818 59.946 58.000 0.214 0.000 1.232 265 F CB -0.283 38.837 39.000 0.200 0.000 0.987 265 F HN 0.098 nan 8.300 nan 0.000 0.475 266 E N 0.226 120.665 120.200 0.398 0.000 2.051 266 E HA -0.228 4.122 4.350 0.000 0.000 0.192 266 E C 2.309 179.072 176.600 0.272 0.000 0.991 266 E CA 0.985 57.559 56.400 0.290 0.000 0.799 266 E CB -0.188 29.613 29.700 0.167 0.000 0.748 266 E HN 0.348 nan 8.360 nan 0.000 0.449 267 A N 0.204 123.146 122.820 0.203 0.000 1.972 267 A HA -0.152 4.168 4.320 0.000 0.000 0.219 267 A C 2.312 180.022 177.584 0.210 0.000 1.169 267 A CA 1.923 54.056 52.037 0.160 0.000 0.635 267 A CB -0.737 18.318 19.000 0.091 0.000 0.810 267 A HN 0.308 nan 8.150 nan 0.000 0.446 268 T N -1.398 113.333 114.554 0.296 0.000 2.777 268 T HA -0.132 4.219 4.350 0.000 0.000 0.266 268 T C 1.903 176.911 174.700 0.513 0.000 1.040 268 T CA 1.254 63.584 62.100 0.384 0.000 1.141 268 T CB -0.489 68.630 68.868 0.419 0.000 0.868 268 T HN 0.651 nan 8.240 nan 0.000 0.444 269 H N 1.502 120.871 119.070 0.499 0.000 2.319 269 H HA -0.040 4.516 4.556 0.000 0.000 0.299 269 H C 2.644 178.047 175.328 0.123 0.000 1.092 269 H CA 1.871 57.987 56.048 0.113 0.000 1.302 269 H CB -0.056 29.634 29.762 -0.120 0.000 1.373 269 H HN 0.218 nan 8.280 nan 0.000 0.497 270 R N 0.176 120.818 120.500 0.237 0.000 2.091 270 R HA -0.142 4.198 4.340 0.000 0.000 0.238 270 R C 2.623 178.958 176.300 0.058 0.000 1.136 270 R CA 1.375 57.559 56.100 0.140 0.000 0.959 270 R CB -0.340 30.040 30.300 0.133 0.000 0.856 270 R HN 0.272 nan 8.270 nan 0.000 0.437 271 L N 0.812 122.078 121.223 0.072 0.000 2.013 271 L HA -0.191 4.149 4.340 0.000 0.000 0.212 271 L C 1.882 178.715 176.870 -0.061 0.000 1.073 271 L CA 1.892 56.749 54.840 0.028 0.000 0.753 271 L CB -0.190 41.911 42.059 0.071 0.000 0.890 271 L HN 0.286 nan 8.230 nan 0.000 0.432 272 I N -2.706 117.773 120.570 -0.151 0.000 2.585 272 I HA -0.168 4.002 4.170 0.000 0.000 0.254 272 I C 1.107 176.851 176.117 -0.621 0.000 1.129 272 I CA 0.800 61.841 61.300 -0.432 0.000 1.455 272 I CB 0.013 37.650 38.000 -0.605 0.000 1.111 272 I HN 0.160 nan 8.210 nan 0.000 0.433 273 Y N 0.634 120.786 120.300 -0.247 0.000 2.500 273 Y HA 0.475 5.025 4.550 0.000 0.000 0.246 273 Y C 1.194 177.024 175.900 -0.116 0.000 1.146 273 Y CA 0.062 58.020 58.100 -0.238 0.000 1.230 273 Y CB 0.442 38.630 38.460 -0.452 0.000 1.214 273 Y HN 0.137 nan 8.280 nan 0.000 0.526 274 G N 1.202 110.022 108.800 0.033 0.000 2.828 274 G HA2 -0.015 3.945 3.960 0.000 0.000 0.463 274 G HA3 -0.015 3.945 3.960 0.000 0.000 0.463 274 G C -0.093 174.857 174.900 0.085 0.000 1.394 274 G CA -0.867 44.262 45.100 0.049 0.000 0.862 274 G HN 0.612 nan 8.290 nan 0.000 0.540 275 A N 0.272 123.130 122.820 0.065 0.000 2.565 275 A HA 0.491 4.811 4.320 0.000 0.000 0.237 275 A C 1.143 178.767 177.584 0.067 0.000 1.053 275 A CA 1.405 53.480 52.037 0.064 0.000 0.755 275 A CB -0.057 18.968 19.000 0.042 0.000 0.980 275 A HN 1.642 nan 8.150 nan 0.000 0.506 276 K N 2.288 122.726 120.400 0.063 0.000 2.355 276 K HA 0.219 4.539 4.320 0.000 0.000 0.270 276 K C -0.113 176.497 176.600 0.017 0.000 1.003 276 K CA -0.019 56.289 56.287 0.035 0.000 0.957 276 K CB 0.468 32.971 32.500 0.004 0.000 0.939 276 K HN 0.770 nan 8.250 nan 0.000 0.482 277 D N 0.744 121.149 120.400 0.007 0.000 2.223 277 D HA -0.113 4.527 4.640 0.000 0.000 0.250 277 D C -0.029 176.269 176.300 -0.005 0.000 1.287 277 D CA 0.061 54.062 54.000 0.002 0.000 0.977 277 D CB 0.157 40.956 40.800 -0.002 0.000 1.177 277 D HN 0.699 nan 8.370 nan 0.000 0.536 278 D N -2.593 117.803 120.400 -0.007 0.000 2.440 278 D HA 0.032 4.672 4.640 0.000 0.000 0.216 278 D C 1.385 177.676 176.300 -0.015 0.000 1.150 278 D CA 0.470 54.465 54.000 -0.009 0.000 0.832 278 D CB -0.115 40.681 40.800 -0.005 0.000 0.992 278 D HN 0.305 nan 8.370 nan 0.000 0.502 279 S N -0.756 114.933 115.700 -0.018 0.000 2.469 279 S HA 0.019 4.489 4.470 0.000 0.000 0.238 279 S C 1.996 176.579 174.600 -0.029 0.000 0.998 279 S CA 1.136 59.324 58.200 -0.022 0.000 0.957 279 S CB -0.485 62.702 63.200 -0.021 0.000 0.764 279 S HN 0.361 nan 8.310 nan 0.000 0.514 280 G N 0.091 108.871 108.800 -0.033 0.000 2.189 280 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 280 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 280 G C 0.039 174.904 174.900 -0.059 0.000 0.975 280 G CA 0.394 45.468 45.100 -0.043 0.000 0.644 280 G HN 0.585 nan 8.290 nan 0.000 0.537 281 Q N 0.257 120.023 119.800 -0.056 0.000 2.394 281 Q HA 0.324 4.664 4.340 0.000 0.000 0.248 281 Q C 1.062 176.998 176.000 -0.107 0.000 0.992 281 Q CA 0.025 55.787 55.803 -0.068 0.000 0.888 281 Q CB 0.545 29.257 28.738 -0.043 0.000 1.257 281 Q HN 0.528 nan 8.270 nan 0.000 0.462 282 R N 0.670 121.071 120.500 -0.165 0.000 2.531 282 R HA 0.133 4.473 4.340 0.000 0.000 0.273 282 R C -0.282 175.891 176.300 -0.213 0.000 1.070 282 R CA -0.239 55.656 56.100 -0.342 0.000 1.112 282 R CB 0.427 30.345 30.300 -0.636 0.000 1.049 282 R HN 0.681 nan 8.270 nan 0.000 0.508 283 Y N -0.353 119.906 120.300 -0.067 0.000 3.790 283 Y HA -0.250 4.300 4.550 0.000 0.000 0.226 283 Y C 0.995 176.818 175.900 -0.129 0.000 1.257 283 Y CA -0.342 57.708 58.100 -0.084 0.000 1.765 283 Y CB -1.831 36.592 38.460 -0.061 0.000 1.552 283 Y HN 0.605 nan 8.280 nan 0.000 0.650 284 L N -0.746 120.450 121.223 -0.046 0.000 2.313 284 L HA 0.180 4.520 4.340 0.000 0.000 0.214 284 L C 1.485 178.165 176.870 -0.316 0.000 1.119 284 L CA 0.920 55.689 54.840 -0.118 0.000 0.809 284 L CB -0.026 41.983 42.059 -0.084 0.000 0.933 284 L HN 0.430 nan 8.230 nan 0.000 0.449 285 A N -2.028 120.567 122.820 -0.375 0.000 2.485 285 A HA 0.495 4.815 4.320 0.000 0.000 0.292 285 A C -1.337 176.017 177.584 -0.383 0.000 1.147 285 A CA -0.629 50.906 52.037 -0.837 0.000 0.750 285 A CB 0.577 19.327 19.000 -0.417 0.000 1.331 285 A HN 0.006 nan 8.150 nan 0.000 0.419 286 W N 1.341 122.507 121.300 -0.223 0.000 2.209 286 W HA 0.389 5.049 4.660 0.000 0.000 0.344 286 W C 0.827 177.347 176.519 0.002 0.000 1.285 286 W CA 0.614 57.968 57.345 0.015 0.000 1.267 286 W CB 0.376 30.015 29.460 0.297 0.000 1.167 286 W HN 0.918 nan 8.180 nan 0.000 0.574 287 S N -0.104 115.647 115.700 0.085 0.000 2.851 287 S HA 0.652 5.122 4.470 0.000 0.000 0.313 287 S C 0.910 175.329 174.600 -0.302 0.000 1.163 287 S CA -0.263 57.964 58.200 0.045 0.000 0.850 287 S CB 1.263 64.569 63.200 0.175 0.000 1.245 287 S HN 0.503 nan 8.310 nan 0.000 0.558 288 G N -0.144 108.650 108.800 -0.011 0.000 2.450 288 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 288 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 288 G C 0.978 175.855 174.900 -0.038 0.000 1.130 288 G CA 1.042 46.187 45.100 0.074 0.000 0.760 288 G HN 0.820 nan 8.290 nan 0.000 0.557 289 H N -0.185 118.793 119.070 -0.153 0.000 2.539 289 H HA 0.331 4.887 4.556 0.000 0.000 0.267 289 H C 2.490 177.713 175.328 -0.175 0.000 0.982 289 H CA 0.404 56.397 56.048 -0.092 0.000 1.146 289 H CB 0.369 30.131 29.762 -0.000 0.000 1.382 289 H HN 0.249 nan 8.280 nan 0.000 0.577 290 S N -0.512 114.960 115.700 -0.379 0.000 2.383 290 S HA -0.117 4.354 4.470 0.000 0.000 0.227 290 S C 2.327 176.860 174.600 -0.113 0.000 1.026 290 S CA 0.885 58.917 58.200 -0.280 0.000 0.981 290 S CB -0.083 62.889 63.200 -0.379 0.000 0.818 290 S HN 0.612 nan 8.310 nan 0.000 0.472 291 A N 1.441 124.169 122.820 -0.153 0.000 1.968 291 A HA 0.012 4.333 4.320 0.000 0.000 0.217 291 A C 2.012 179.619 177.584 0.039 0.000 1.169 291 A CA 1.141 53.274 52.037 0.160 0.000 0.638 291 A CB -0.398 18.715 19.000 0.188 0.000 0.812 291 A HN 0.429 nan 8.150 nan 0.000 0.446 292 R N -0.293 120.152 120.500 -0.091 0.000 2.066 292 R HA -0.081 4.259 4.340 0.000 0.000 0.232 292 R C 1.855 178.185 176.300 0.050 0.000 1.131 292 R CA 1.780 57.799 56.100 -0.136 0.000 0.955 292 R CB -0.383 29.711 30.300 -0.344 0.000 0.851 292 R HN 0.263 nan 8.270 nan 0.000 0.432 293 V N 0.463 120.459 119.914 0.136 0.000 2.261 293 V HA -0.157 3.963 4.120 0.000 0.000 0.246 293 V C 2.418 178.606 176.094 0.157 0.000 1.047 293 V CA 2.096 64.533 62.300 0.227 0.000 1.015 293 V CB -1.026 30.871 31.823 0.124 0.000 0.642 293 V HN 0.690 nan 8.190 nan 0.000 0.446 294 G N -0.264 108.624 108.800 0.146 0.000 2.491 294 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 294 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 294 G C 1.770 176.788 174.900 0.197 0.000 1.180 294 G CA 1.263 46.475 45.100 0.187 0.000 0.774 294 G HN 0.630 nan 8.290 nan 0.000 0.562 295 A N 1.030 123.909 122.820 0.098 0.000 1.933 295 A HA 0.282 4.602 4.320 0.000 0.000 0.218 295 A C 2.827 180.395 177.584 -0.026 0.000 1.175 295 A CA 2.251 54.203 52.037 -0.141 0.000 0.628 295 A CB -0.767 17.902 19.000 -0.551 0.000 0.814 295 A HN 0.857 nan 8.150 nan 0.000 0.444 296 A N -0.085 122.769 122.820 0.056 0.000 1.902 296 A HA -0.186 4.134 4.320 0.000 0.000 0.217 296 A C 2.237 179.866 177.584 0.075 0.000 1.181 296 A CA 1.686 53.790 52.037 0.111 0.000 0.623 296 A CB -0.458 18.658 19.000 0.192 0.000 0.818 296 A HN 0.550 nan 8.150 nan 0.000 0.443 297 R N -0.356 120.195 120.500 0.085 0.000 2.081 297 R HA -0.114 4.226 4.340 0.000 0.000 0.235 297 R C 1.705 178.044 176.300 0.065 0.000 1.131 297 R CA 1.527 57.668 56.100 0.068 0.000 0.960 297 R CB -0.368 29.976 30.300 0.073 0.000 0.856 297 R HN 0.470 nan 8.270 nan 0.000 0.436 298 D N 0.245 120.698 120.400 0.089 0.000 2.144 298 D HA -0.159 4.481 4.640 0.000 0.000 0.199 298 D C 1.875 178.213 176.300 0.064 0.000 0.984 298 D CA 1.313 55.370 54.000 0.095 0.000 0.834 298 D CB -0.051 40.852 40.800 0.171 0.000 0.955 298 D HN 0.221 nan 8.370 nan 0.000 0.465 299 M N 0.414 120.041 119.600 0.045 0.000 2.099 299 M HA -0.125 4.355 4.480 0.000 0.000 0.262 299 M C 2.322 178.639 176.300 0.028 0.000 1.067 299 M CA 1.312 56.630 55.300 0.030 0.000 1.124 299 M CB -0.128 32.485 32.600 0.022 0.000 1.353 299 M HN -0.028 nan 8.290 nan 0.000 0.410 300 A N 0.377 123.213 122.820 0.027 0.000 1.892 300 A HA -0.200 4.120 4.320 0.000 0.000 0.218 300 A C 2.151 179.746 177.584 0.018 0.000 1.188 300 A CA 1.626 53.673 52.037 0.017 0.000 0.631 300 A CB -0.674 18.332 19.000 0.010 0.000 0.822 300 A HN 0.361 nan 8.150 nan 0.000 0.447 301 R N -0.664 119.851 120.500 0.026 0.000 2.120 301 R HA -0.046 4.294 4.340 0.000 0.000 0.234 301 R C 2.146 178.461 176.300 0.024 0.000 1.123 301 R CA 1.273 57.388 56.100 0.025 0.000 0.975 301 R CB -0.828 29.491 30.300 0.032 0.000 0.866 301 R HN 0.538 nan 8.270 nan 0.000 0.446 302 A N -0.357 122.480 122.820 0.029 0.000 2.208 302 A HA 0.217 4.538 4.320 0.000 0.000 0.209 302 A C 1.306 178.902 177.584 0.020 0.000 1.161 302 A CA 0.916 52.970 52.037 0.027 0.000 0.782 302 A CB -0.025 18.996 19.000 0.034 0.000 0.816 302 A HN 0.413 nan 8.150 nan 0.000 0.477 303 G N -1.188 107.623 108.800 0.017 0.000 2.136 303 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 303 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 303 G C 0.199 175.106 174.900 0.012 0.000 0.989 303 G CA 0.103 45.211 45.100 0.013 0.000 0.682 303 G HN 0.735 nan 8.290 nan 0.000 0.522 304 V N 1.676 121.598 119.914 0.015 0.000 2.763 304 V HA 0.409 4.529 4.120 0.000 0.000 0.306 304 V C 1.494 177.596 176.094 0.013 0.000 1.059 304 V CA 0.435 62.743 62.300 0.014 0.000 1.138 304 V CB 1.331 33.163 31.823 0.015 0.000 0.940 304 V HN 1.104 nan 8.190 nan 0.000 0.489 305 S N 4.462 120.169 115.700 0.012 0.000 2.564 305 S HA 0.264 4.734 4.470 0.000 0.000 0.278 305 S C 1.067 175.677 174.600 0.016 0.000 1.333 305 S CA -0.513 57.694 58.200 0.011 0.000 1.048 305 S CB 0.425 63.630 63.200 0.009 0.000 0.900 305 S HN 0.476 nan 8.310 nan 0.000 0.505 306 I N 2.481 123.059 120.570 0.012 0.000 2.121 306 I HA -0.181 3.989 4.170 0.000 0.000 0.243 306 I C -0.754 175.383 176.117 0.033 0.000 1.047 306 I CA 1.706 63.016 61.300 0.016 0.000 1.308 306 I CB -1.366 36.636 38.000 0.004 0.000 1.015 306 I HN 0.555 nan 8.210 nan 0.000 0.410 307 P HA -0.167 nan 4.420 nan 0.000 0.218 307 P C 1.302 178.620 177.300 0.030 0.000 1.148 307 P CA 1.445 64.562 63.100 0.029 0.000 0.822 307 P CB -0.037 31.673 31.700 0.017 0.000 0.784 308 E N -0.989 119.225 120.200 0.024 0.000 2.158 308 E HA -0.039 4.311 4.350 0.000 0.000 0.191 308 E C 1.953 178.571 176.600 0.030 0.000 0.982 308 E CA 0.525 56.935 56.400 0.016 0.000 0.823 308 E CB -0.326 29.378 29.700 0.007 0.000 0.766 308 E HN 0.269 nan 8.360 nan 0.000 0.468 309 I N 0.732 121.339 120.570 0.062 0.000 2.252 309 I HA -0.291 3.879 4.170 0.000 0.000 0.245 309 I C 2.492 178.752 176.117 0.237 0.000 1.102 309 I CA 0.995 62.371 61.300 0.128 0.000 1.385 309 I CB -0.197 37.874 38.000 0.118 0.000 1.064 309 I HN 0.150 nan 8.210 nan 0.000 0.414 310 M N 0.007 119.732 119.600 0.207 0.000 2.065 310 M HA -0.306 4.174 4.480 0.000 0.000 0.259 310 M C 2.511 178.861 176.300 0.083 0.000 1.069 310 M CA 2.008 57.458 55.300 0.249 0.000 1.110 310 M CB -0.554 32.136 32.600 0.150 0.000 1.328 310 M HN 0.275 nan 8.290 nan 0.000 0.405 311 Q N 0.210 120.018 119.800 0.014 0.000 2.096 311 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 311 Q C 1.961 177.879 176.000 -0.136 0.000 0.982 311 Q CA 1.865 57.634 55.803 -0.057 0.000 0.850 311 Q CB -0.110 28.605 28.738 -0.037 0.000 0.901 311 Q HN 0.550 nan 8.270 nan 0.000 0.422 312 A N 0.146 122.890 122.820 -0.128 0.000 1.902 312 A HA -0.093 4.227 4.320 0.000 0.000 0.217 312 A C 2.104 179.441 177.584 -0.412 0.000 1.181 312 A CA 1.661 53.575 52.037 -0.206 0.000 0.623 312 A CB -0.838 18.078 19.000 -0.141 0.000 0.818 312 A HN 0.571 nan 8.150 nan 0.000 0.443 313 G N -2.460 105.937 108.800 -0.672 0.000 3.088 313 G HA2 0.389 4.349 3.960 0.000 0.000 0.217 313 G HA3 0.389 4.349 3.960 0.000 0.000 0.217 313 G C 1.052 175.154 174.900 -1.329 0.000 1.159 313 G CA 0.506 44.712 45.100 -1.490 0.000 0.760 313 G HN 1.634 nan 8.290 nan 0.000 0.550 314 G N -0.759 107.626 108.800 -0.692 0.000 2.198 314 G HA2 -0.247 3.714 3.960 0.000 0.000 0.257 314 G HA3 -0.247 3.714 3.960 0.000 0.000 0.257 314 G C 0.183 174.898 174.900 -0.309 0.000 1.042 314 G CA -0.041 44.806 45.100 -0.422 0.000 0.791 314 G HN 0.236 nan 8.290 nan 0.000 0.502 315 W N -0.545 120.703 121.300 -0.086 0.000 2.436 315 W HA 0.620 5.281 4.660 0.000 0.000 0.347 315 W C 1.368 177.863 176.519 -0.040 0.000 1.136 315 W CA 0.068 57.374 57.345 -0.064 0.000 1.286 315 W CB 1.188 30.599 29.460 -0.082 0.000 1.253 315 W HN 0.389 nan 8.180 nan 0.000 0.617 316 T N -2.090 112.601 114.554 0.229 0.000 3.003 316 T HA 0.138 4.488 4.350 0.000 0.000 0.261 316 T C -0.099 174.650 174.700 0.083 0.000 1.003 316 T CA -0.124 62.047 62.100 0.117 0.000 0.917 316 T CB -0.063 68.854 68.868 0.082 0.000 1.084 316 T HN 0.472 nan 8.240 nan 0.000 0.522 317 N N -1.078 117.668 118.700 0.078 0.000 2.853 317 N HA 0.474 5.214 4.740 0.000 0.000 0.258 317 N C 0.439 175.940 175.510 -0.014 0.000 1.444 317 N CA -0.634 52.432 53.050 0.026 0.000 0.837 317 N CB 1.665 40.162 38.487 0.017 0.000 1.489 317 N HN -0.125 nan 8.380 nan 0.000 0.529 318 V N -0.001 119.893 119.914 -0.032 0.000 2.649 318 V HA -0.031 4.089 4.120 0.000 0.000 0.248 318 V C 1.440 177.475 176.094 -0.099 0.000 1.054 318 V CA 1.304 63.565 62.300 -0.064 0.000 1.073 318 V CB -0.950 30.848 31.823 -0.042 0.000 0.699 318 V HN 0.750 nan 8.190 nan 0.000 0.463 319 N N 0.369 119.025 118.700 -0.075 0.000 2.069 319 N HA -0.182 4.558 4.740 0.000 0.000 0.191 319 N C 1.808 177.248 175.510 -0.117 0.000 1.031 319 N CA 2.133 55.137 53.050 -0.077 0.000 0.852 319 N CB -0.252 38.207 38.487 -0.046 0.000 1.018 319 N HN 0.553 nan 8.380 nan 0.000 0.423 320 I N 1.145 121.630 120.570 -0.142 0.000 2.286 320 I HA -0.182 3.988 4.170 0.000 0.000 0.248 320 I C 2.100 177.961 176.117 -0.426 0.000 1.115 320 I CA 0.824 61.999 61.300 -0.208 0.000 1.392 320 I CB -0.392 37.519 38.000 -0.148 0.000 1.065 320 I HN -0.120 nan 8.210 nan 0.000 0.418 321 V N 0.492 120.073 119.914 -0.555 0.000 2.332 321 V HA -0.317 3.803 4.120 0.000 0.000 0.248 321 V C 2.575 178.492 176.094 -0.294 0.000 1.055 321 V CA 1.798 63.731 62.300 -0.610 0.000 1.038 321 V CB -0.737 30.846 31.823 -0.401 0.000 0.651 321 V HN 0.376 nan 8.190 nan 0.000 0.450 322 M N -0.051 119.434 119.600 -0.191 0.000 2.159 322 M HA -0.156 4.324 4.480 0.000 0.000 0.263 322 M C 2.041 178.273 176.300 -0.113 0.000 1.063 322 M CA 1.771 56.999 55.300 -0.121 0.000 1.110 322 M CB -1.906 30.640 32.600 -0.091 0.000 1.374 322 M HN 0.533 nan 8.290 nan 0.000 0.411 323 N N -0.153 118.471 118.700 -0.127 0.000 2.069 323 N HA -0.209 4.531 4.740 0.000 0.000 0.191 323 N C 1.607 176.989 175.510 -0.214 0.000 1.031 323 N CA 1.575 54.532 53.050 -0.156 0.000 0.852 323 N CB -0.131 38.267 38.487 -0.149 0.000 1.018 323 N HN 0.241 nan 8.380 nan 0.000 0.423 324 Y N 0.566 120.730 120.300 -0.226 0.000 2.293 324 Y HA -0.012 4.538 4.550 0.000 0.000 0.291 324 Y C 1.795 177.627 175.900 -0.114 0.000 1.137 324 Y CA 1.102 59.104 58.100 -0.163 0.000 1.202 324 Y CB -0.176 38.144 38.460 -0.234 0.000 0.990 324 Y HN 0.275 nan 8.280 nan 0.000 0.537 325 I N -0.731 119.835 120.570 -0.006 0.000 3.875 325 I HA 0.126 4.296 4.170 0.000 0.000 0.329 325 I C 2.002 178.100 176.117 -0.031 0.000 1.295 325 I CA 0.072 61.367 61.300 -0.009 0.000 1.129 325 I CB -0.205 37.785 38.000 -0.017 0.000 1.008 325 I HN 0.045 nan 8.210 nan 0.000 0.413 326 R N 1.152 121.618 120.500 -0.058 0.000 2.127 326 R HA -0.100 4.240 4.340 0.000 0.000 0.238 326 R C 0.460 176.733 176.300 -0.046 0.000 1.134 326 R CA 1.584 57.649 56.100 -0.059 0.000 0.975 326 R CB -0.813 29.440 30.300 -0.077 0.000 0.865 326 R HN 0.410 nan 8.270 nan 0.000 0.447 327 N N 1.257 119.930 118.700 -0.044 0.000 2.327 327 N HA 0.140 4.880 4.740 0.000 0.000 0.231 327 N C -0.390 175.113 175.510 -0.012 0.000 1.130 327 N CA -0.116 52.915 53.050 -0.032 0.000 0.845 327 N CB 0.403 38.864 38.487 -0.043 0.000 1.073 327 N HN 0.181 nan 8.380 nan 0.000 0.496 328 L N 1.468 122.686 121.223 -0.007 0.000 2.667 328 L HA -0.113 4.228 4.340 0.000 0.000 0.278 328 L C 0.780 177.653 176.870 0.005 0.000 1.217 328 L CA 0.186 55.028 54.840 0.005 0.000 0.935 328 L CB 0.013 42.074 42.059 0.003 0.000 1.193 328 L HN 0.133 nan 8.230 nan 0.000 0.493 329 D N 2.173 122.581 120.400 0.013 0.000 2.586 329 D HA -0.116 4.524 4.640 0.000 0.000 0.234 329 D C 1.032 177.337 176.300 0.008 0.000 1.132 329 D CA 0.617 54.624 54.000 0.012 0.000 0.860 329 D CB 1.013 41.825 40.800 0.020 0.000 1.159 329 D HN 0.484 nan 8.370 nan 0.000 0.490 330 S N 2.800 118.502 115.700 0.004 0.000 2.406 330 S HA -0.125 4.345 4.470 0.000 0.000 0.224 330 S C 1.624 176.226 174.600 0.003 0.000 1.030 330 S CA 0.837 59.038 58.200 0.001 0.000 0.958 330 S CB -0.172 63.027 63.200 -0.002 0.000 0.811 330 S HN 0.660 nan 8.310 nan 0.000 0.489 331 E N 0.145 120.348 120.200 0.005 0.000 2.153 331 E HA -0.119 4.232 4.350 0.000 0.000 0.194 331 E C 1.229 177.833 176.600 0.008 0.000 0.988 331 E CA 1.557 57.961 56.400 0.006 0.000 0.811 331 E CB -0.029 29.675 29.700 0.007 0.000 0.746 331 E HN 0.695 nan 8.360 nan 0.000 0.466 332 T N -2.504 112.056 114.554 0.010 0.000 3.145 332 T HA 0.321 4.671 4.350 0.000 0.000 0.255 332 T C 0.685 175.391 174.700 0.010 0.000 1.039 332 T CA -0.121 61.985 62.100 0.011 0.000 0.928 332 T CB 0.684 69.561 68.868 0.016 0.000 1.029 332 T HN 0.128 nan 8.240 nan 0.000 0.554 333 G N 0.466 109.270 108.800 0.008 0.000 2.653 333 G HA2 0.493 4.453 3.960 0.000 0.000 0.265 333 G HA3 0.493 4.453 3.960 0.000 0.000 0.265 333 G C 1.219 176.122 174.900 0.005 0.000 1.237 333 G CA -0.341 44.763 45.100 0.006 0.000 0.946 333 G HN 0.344 nan 8.290 nan 0.000 0.522 334 A N -0.463 122.359 122.820 0.003 0.000 1.933 334 A HA -0.046 4.275 4.320 0.000 0.000 0.218 334 A C 2.390 179.975 177.584 0.001 0.000 1.175 334 A CA 1.741 53.779 52.037 0.002 0.000 0.628 334 A CB -0.307 18.693 19.000 0.001 0.000 0.814 334 A HN 0.464 nan 8.150 nan 0.000 0.444 335 M N -0.637 118.963 119.600 0.000 0.000 2.200 335 M HA -0.031 4.449 4.480 0.000 0.000 0.265 335 M C 2.197 178.497 176.300 0.000 0.000 1.066 335 M CA 1.045 56.345 55.300 -0.000 0.000 1.127 335 M CB -1.230 31.369 32.600 -0.002 0.000 1.379 335 M HN 0.227 nan 8.290 nan 0.000 0.420 336 V N 0.379 120.294 119.914 0.001 0.000 2.343 336 V HA -0.258 3.862 4.120 0.000 0.000 0.247 336 V C 2.476 178.571 176.094 0.003 0.000 1.051 336 V CA 1.635 63.936 62.300 0.002 0.000 1.036 336 V CB -0.656 31.169 31.823 0.003 0.000 0.654 336 V HN 0.442 nan 8.190 nan 0.000 0.451 337 R N -0.464 120.038 120.500 0.003 0.000 2.092 337 R HA -0.058 4.282 4.340 0.000 0.000 0.231 337 R C 2.311 178.613 176.300 0.003 0.000 1.119 337 R CA 1.227 57.330 56.100 0.004 0.000 0.970 337 R CB -0.402 29.901 30.300 0.005 0.000 0.864 337 R HN 0.405 nan 8.270 nan 0.000 0.440 338 L N 0.566 121.790 121.223 0.002 0.000 2.046 338 L HA -0.177 4.163 4.340 0.000 0.000 0.208 338 L C 2.279 179.150 176.870 0.001 0.000 1.077 338 L CA 1.196 56.037 54.840 0.002 0.000 0.747 338 L CB -0.231 41.829 42.059 0.001 0.000 0.896 338 L HN 0.207 nan 8.230 nan 0.000 0.432 339 L N -1.061 120.162 121.223 0.001 0.000 2.217 339 L HA -0.075 4.265 4.340 0.000 0.000 0.211 339 L C 1.163 178.034 176.870 0.001 0.000 1.107 339 L CA 0.615 55.455 54.840 0.001 0.000 0.783 339 L CB -0.096 41.963 42.059 0.000 0.000 0.919 339 L HN 0.255 nan 8.230 nan 0.000 0.442 340 E N -0.578 119.623 120.200 0.002 0.000 2.330 340 E HA 0.150 4.500 4.350 0.000 0.000 0.256 340 E C -0.506 176.096 176.600 0.002 0.000 1.146 340 E CA -0.888 55.513 56.400 0.002 0.000 0.945 340 E CB 0.566 30.267 29.700 0.003 0.000 1.182 340 E HN 0.037 nan 8.360 nan 0.000 0.480 341 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 40.802 40.800 0.003 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683