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 1crx_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 0.000 174.605 174.600 0.008 0.000 1.055 20 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 20 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 21 D N 0.925 121.333 120.400 0.012 0.000 2.380 21 D HA 0.172 4.812 4.640 0.000 0.000 0.212 21 D C 1.415 177.732 176.300 0.027 0.000 1.021 21 D CA 0.698 54.710 54.000 0.019 0.000 0.884 21 D CB 0.226 41.036 40.800 0.016 0.000 1.001 21 D HN 0.588 nan 8.370 nan 0.000 0.506 22 E N 0.288 120.504 120.200 0.027 0.000 2.051 22 E HA -0.103 4.247 4.350 0.000 0.000 0.192 22 E C 2.180 178.807 176.600 0.046 0.000 0.991 22 E CA 0.648 57.068 56.400 0.035 0.000 0.799 22 E CB -0.037 29.681 29.700 0.030 0.000 0.748 22 E HN -0.009 nan 8.360 nan 0.000 0.449 23 V N 1.194 121.136 119.914 0.046 0.000 2.252 23 V HA -0.334 3.786 4.120 0.000 0.000 0.249 23 V C 2.296 178.438 176.094 0.079 0.000 1.056 23 V CA 2.202 64.544 62.300 0.070 0.000 1.022 23 V CB -0.428 31.437 31.823 0.070 0.000 0.641 23 V HN 0.135 nan 8.190 nan 0.000 0.445 24 R N -0.073 120.466 120.500 0.064 0.000 2.105 24 R HA -0.154 4.186 4.340 0.000 0.000 0.239 24 R C 2.419 178.754 176.300 0.058 0.000 1.135 24 R CA 1.435 57.569 56.100 0.056 0.000 0.967 24 R CB -0.454 29.870 30.300 0.040 0.000 0.861 24 R HN 0.384 nan 8.270 nan 0.000 0.442 25 K N 0.375 120.809 120.400 0.057 0.000 2.026 25 K HA -0.106 4.214 4.320 0.000 0.000 0.208 25 K C 1.351 177.998 176.600 0.080 0.000 1.048 25 K CA 1.464 57.788 56.287 0.062 0.000 0.929 25 K CB -0.083 32.448 32.500 0.052 0.000 0.713 25 K HN 0.173 nan 8.250 nan 0.000 0.439 26 N N 1.131 119.879 118.700 0.080 0.000 2.166 26 N HA -0.153 4.587 4.740 0.000 0.000 0.186 26 N C 1.758 177.338 175.510 0.116 0.000 1.019 26 N CA 0.760 53.866 53.050 0.094 0.000 0.856 26 N CB -0.272 38.266 38.487 0.085 0.000 0.993 26 N HN 0.085 nan 8.380 nan 0.000 0.426 27 L N 1.039 122.324 121.223 0.103 0.000 2.056 27 L HA 0.066 4.406 4.340 0.000 0.000 0.207 27 L C 2.274 179.250 176.870 0.177 0.000 1.078 27 L CA 1.162 56.072 54.840 0.117 0.000 0.749 27 L CB -0.932 41.162 42.059 0.058 0.000 0.901 27 L HN 0.163 nan 8.230 nan 0.000 0.433 28 M N -0.955 118.728 119.600 0.138 0.000 2.108 28 M HA -0.234 4.246 4.480 0.000 0.000 0.261 28 M C 1.776 178.207 176.300 0.218 0.000 1.066 28 M CA 1.587 56.983 55.300 0.160 0.000 1.107 28 M CB -0.394 32.267 32.600 0.101 0.000 1.356 28 M HN 0.175 nan 8.290 nan 0.000 0.406 29 D N 0.000 120.506 120.400 0.176 0.000 2.097 29 D HA -0.160 4.480 4.640 0.000 0.000 0.195 29 D C 1.934 178.373 176.300 0.231 0.000 0.989 29 D CA 1.226 55.327 54.000 0.170 0.000 0.827 29 D CB -0.235 40.645 40.800 0.133 0.000 0.966 29 D HN 0.307 nan 8.370 nan 0.000 0.456 30 M N -0.461 119.308 119.600 0.282 0.000 2.073 30 M HA -0.205 4.275 4.480 0.000 0.000 0.258 30 M C 2.177 178.794 176.300 0.528 0.000 1.070 30 M CA 1.300 56.846 55.300 0.409 0.000 1.103 30 M CB -0.334 32.467 32.600 0.335 0.000 1.321 30 M HN 0.024 nan 8.290 nan 0.000 0.405 31 F N 0.525 120.667 119.950 0.319 0.000 2.134 31 F HA -0.239 4.288 4.527 0.000 0.000 0.299 31 F C 2.539 178.373 175.800 0.057 0.000 1.097 31 F CA 1.876 59.974 58.000 0.165 0.000 1.264 31 F CB -0.482 38.565 39.000 0.078 0.000 1.001 31 F HN 0.053 nan 8.300 nan 0.000 0.479 32 R N 0.285 120.875 120.500 0.150 0.000 2.096 32 R HA -0.178 4.162 4.340 0.000 0.000 0.240 32 R C 0.482 176.735 176.300 -0.078 0.000 1.139 32 R CA 2.049 58.157 56.100 0.012 0.000 0.952 32 R CB -0.512 29.853 30.300 0.107 0.000 0.854 32 R HN 0.216 nan 8.270 nan 0.000 0.436 33 D N 0.163 120.580 120.400 0.029 0.000 2.894 33 D HA 0.074 4.714 4.640 0.000 0.000 0.248 33 D C 0.715 177.072 176.300 0.096 0.000 1.291 33 D CA -0.053 53.961 54.000 0.023 0.000 0.840 33 D CB 0.336 41.160 40.800 0.040 0.000 1.044 33 D HN 0.226 nan 8.370 nan 0.000 0.484 34 R N 0.034 120.531 120.500 -0.006 0.000 2.103 34 R HA -0.195 4.146 4.340 0.000 0.000 0.242 34 R C 1.626 178.054 176.300 0.213 0.000 1.142 34 R CA 1.172 57.318 56.100 0.077 0.000 0.960 34 R CB 0.084 29.984 30.300 -0.666 0.000 0.858 34 R HN 0.056 nan 8.270 nan 0.000 0.439 35 Q N -0.150 119.650 119.800 -0.000 0.000 2.443 35 Q HA -0.046 4.294 4.340 0.000 0.000 0.213 35 Q C 1.643 177.639 176.000 -0.006 0.000 0.982 35 Q CA 1.262 57.067 55.803 0.003 0.000 0.894 35 Q CB -0.085 28.624 28.738 -0.049 0.000 0.947 35 Q HN 0.384 nan 8.270 nan 0.000 0.480 36 A N -1.075 121.689 122.820 -0.093 0.000 2.015 36 A HA 0.012 4.332 4.320 0.000 0.000 0.219 36 A C 0.152 177.491 177.584 -0.407 0.000 1.163 36 A CA 0.647 52.484 52.037 -0.334 0.000 0.646 36 A CB -0.096 18.548 19.000 -0.594 0.000 0.806 36 A HN 0.245 nan 8.150 nan 0.000 0.448 37 F N -1.021 119.033 119.950 0.172 0.000 2.483 37 F HA 0.522 5.049 4.527 0.000 0.000 0.329 37 F C 0.950 176.867 175.800 0.195 0.000 1.064 37 F CA -0.725 57.373 58.000 0.164 0.000 0.986 37 F CB 1.167 40.254 39.000 0.144 0.000 1.218 37 F HN -0.057 nan 8.300 nan 0.000 0.484 38 S N 0.330 116.240 115.700 0.350 0.000 2.585 38 S HA 0.073 4.543 4.470 0.000 0.000 0.273 38 S C 1.100 175.872 174.600 0.287 0.000 1.339 38 S CA -0.249 58.102 58.200 0.253 0.000 1.028 38 S CB 0.623 63.960 63.200 0.228 0.000 0.906 38 S HN 0.726 nan 8.310 nan 0.000 0.528 39 E N 1.786 122.060 120.200 0.123 0.000 2.153 39 E HA -0.196 4.154 4.350 0.000 0.000 0.194 39 E C 1.393 178.024 176.600 0.052 0.000 0.988 39 E CA 1.822 58.254 56.400 0.053 0.000 0.811 39 E CB -0.545 29.067 29.700 -0.146 0.000 0.746 39 E HN 0.902 nan 8.360 nan 0.000 0.466 40 H N 0.270 119.427 119.070 0.145 0.000 2.395 40 H HA 0.007 4.563 4.556 0.000 0.000 0.299 40 H C 1.957 177.332 175.328 0.079 0.000 1.070 40 H CA 1.681 57.788 56.048 0.098 0.000 1.356 40 H CB 0.043 29.845 29.762 0.067 0.000 1.401 40 H HN 0.104 nan 8.280 nan 0.000 0.524 41 T N -0.111 114.557 114.554 0.190 0.000 2.652 41 T HA -0.231 4.119 4.350 0.000 0.000 0.267 41 T C 1.477 176.130 174.700 -0.078 0.000 1.039 41 T CA 1.607 63.717 62.100 0.017 0.000 1.153 41 T CB -0.497 68.354 68.868 -0.027 0.000 0.863 41 T HN 0.447 nan 8.240 nan 0.000 0.428 42 W N 1.335 122.636 121.300 0.002 0.000 2.338 42 W HA -0.064 4.596 4.660 0.000 0.000 0.304 42 W C 2.596 179.110 176.519 -0.008 0.000 1.212 42 W CA 0.950 58.283 57.345 -0.020 0.000 1.264 42 W CB -0.250 29.211 29.460 0.002 0.000 1.142 42 W HN 0.147 nan 8.180 nan 0.000 0.512 43 K N -0.646 119.890 120.400 0.226 0.000 2.032 43 K HA -0.212 4.108 4.320 0.000 0.000 0.209 43 K C 1.969 178.616 176.600 0.078 0.000 1.048 43 K CA 1.648 58.022 56.287 0.145 0.000 0.927 43 K CB -0.422 32.166 32.500 0.145 0.000 0.712 43 K HN -0.074 nan 8.250 nan 0.000 0.441 44 M N 0.090 119.715 119.600 0.041 0.000 2.288 44 M HA -0.014 4.466 4.480 0.000 0.000 0.266 44 M C 2.001 178.254 176.300 -0.079 0.000 1.072 44 M CA 1.059 56.343 55.300 -0.027 0.000 1.132 44 M CB -0.815 31.762 32.600 -0.038 0.000 1.386 44 M HN 0.230 nan 8.290 nan 0.000 0.432 45 L N 0.078 121.240 121.223 -0.102 0.000 2.042 45 L HA -0.240 4.100 4.340 0.000 0.000 0.210 45 L C 1.963 178.791 176.870 -0.071 0.000 1.076 45 L CA 1.563 56.313 54.840 -0.151 0.000 0.749 45 L CB -0.194 41.681 42.059 -0.306 0.000 0.893 45 L HN 0.263 nan 8.230 nan 0.000 0.432 46 L N -1.495 119.728 121.223 0.001 0.000 2.179 46 L HA -0.117 4.223 4.340 0.000 0.000 0.208 46 L C 2.700 179.559 176.870 -0.018 0.000 1.096 46 L CA 0.836 55.688 54.840 0.019 0.000 0.779 46 L CB -0.523 41.588 42.059 0.087 0.000 0.922 46 L HN 0.172 nan 8.230 nan 0.000 0.443 47 S N -0.177 115.511 115.700 -0.021 0.000 2.368 47 S HA -0.117 4.353 4.470 0.000 0.000 0.224 47 S C 1.990 176.559 174.600 -0.052 0.000 1.029 47 S CA 1.034 59.219 58.200 -0.024 0.000 0.988 47 S CB -0.045 63.143 63.200 -0.020 0.000 0.838 47 S HN 0.152 nan 8.310 nan 0.000 0.462 48 V N 1.003 120.836 119.914 -0.135 0.000 2.261 48 V HA -0.207 3.913 4.120 0.000 0.000 0.246 48 V C 2.599 178.706 176.094 0.022 0.000 1.047 48 V CA 1.870 64.068 62.300 -0.171 0.000 1.015 48 V CB -1.010 30.668 31.823 -0.242 0.000 0.642 48 V HN 0.634 nan 8.190 nan 0.000 0.446 49 C N -0.508 118.775 119.300 -0.029 0.000 2.403 49 C HA -0.184 4.276 4.460 0.000 0.000 0.282 49 C C 2.898 177.762 174.990 -0.211 0.000 1.297 49 C CA 1.207 60.159 59.018 -0.109 0.000 1.785 49 C CB -1.377 26.238 27.740 -0.208 0.000 1.963 49 C HN 0.474 nan 8.230 nan 0.000 0.507 50 R N -0.086 120.352 120.500 -0.103 0.000 2.073 50 R HA -0.083 4.257 4.340 0.000 0.000 0.229 50 R C 2.526 178.833 176.300 0.013 0.000 1.120 50 R CA 1.411 57.460 56.100 -0.085 0.000 0.967 50 R CB -0.302 29.982 30.300 -0.026 0.000 0.862 50 R HN 0.419 nan 8.270 nan 0.000 0.436 51 S N 0.090 115.883 115.700 0.154 0.000 2.348 51 S HA -0.178 4.292 4.470 0.000 0.000 0.221 51 S C 1.349 176.153 174.600 0.340 0.000 1.033 51 S CA 1.138 59.547 58.200 0.349 0.000 1.010 51 S CB -0.351 63.223 63.200 0.623 0.000 0.891 51 S HN 0.525 nan 8.310 nan 0.000 0.442 52 W N 2.221 123.497 121.300 -0.041 0.000 2.333 52 W HA -0.243 4.417 4.660 0.000 0.000 0.316 52 W C 2.263 178.699 176.519 -0.138 0.000 1.215 52 W CA 1.362 58.468 57.345 -0.399 0.000 1.278 52 W CB -0.569 28.681 29.460 -0.351 0.000 1.154 52 W HN 0.354 nan 8.180 nan 0.000 0.486 53 A N 0.823 123.417 122.820 -0.377 0.000 2.019 53 A HA -0.047 4.273 4.320 0.000 0.000 0.219 53 A C 2.058 179.450 177.584 -0.320 0.000 1.164 53 A CA 2.231 53.914 52.037 -0.590 0.000 0.644 53 A CB -1.125 17.313 19.000 -0.938 0.000 0.805 53 A HN 0.396 nan 8.150 nan 0.000 0.449 54 A N -1.785 120.942 122.820 -0.155 0.000 1.930 54 A HA -0.028 4.292 4.320 0.000 0.000 0.215 54 A C 1.922 179.466 177.584 -0.067 0.000 1.176 54 A CA 1.234 53.226 52.037 -0.074 0.000 0.632 54 A CB -0.702 18.310 19.000 0.021 0.000 0.819 54 A HN 0.825 nan 8.150 nan 0.000 0.445 55 W N 0.125 121.302 121.300 -0.205 0.000 2.379 55 W HA -0.188 4.472 4.660 0.000 0.000 0.307 55 W C 2.239 178.570 176.519 -0.314 0.000 1.200 55 W CA 1.728 58.925 57.345 -0.248 0.000 1.297 55 W CB -0.578 28.792 29.460 -0.149 0.000 1.140 55 W HN 0.331 nan 8.180 nan 0.000 0.507 56 C N 1.200 120.320 119.300 -0.300 0.000 2.413 56 C HA -0.227 4.233 4.460 0.000 0.000 0.277 56 C C 2.861 177.610 174.990 -0.401 0.000 1.228 56 C CA 1.681 60.423 59.018 -0.460 0.000 1.731 56 C CB -1.341 26.117 27.740 -0.469 0.000 2.042 56 C HN 0.384 nan 8.230 nan 0.000 0.468 57 K N 0.905 121.135 120.400 -0.282 0.000 2.063 57 K HA -0.195 4.125 4.320 0.000 0.000 0.208 57 K C 1.917 178.371 176.600 -0.244 0.000 1.048 57 K CA 1.675 57.837 56.287 -0.207 0.000 0.928 57 K CB -0.581 31.829 32.500 -0.149 0.000 0.713 57 K HN 0.501 nan 8.250 nan 0.000 0.442 58 L N 1.139 122.177 121.223 -0.307 0.000 2.465 58 L HA 0.005 4.345 4.340 0.000 0.000 0.224 58 L C 0.861 177.483 176.870 -0.413 0.000 1.145 58 L CA 1.369 56.022 54.840 -0.311 0.000 0.834 58 L CB -0.073 41.807 42.059 -0.298 0.000 0.944 58 L HN 0.140 nan 8.230 nan 0.000 0.451 59 N N 0.537 118.899 118.700 -0.564 0.000 2.197 59 N HA 0.127 4.867 4.740 0.000 0.000 0.228 59 N C -0.548 174.735 175.510 -0.379 0.000 1.212 59 N CA 0.231 52.935 53.050 -0.577 0.000 0.883 59 N CB 0.055 37.911 38.487 -1.051 0.000 1.107 59 N HN 0.399 nan 8.380 nan 0.000 0.519 60 N N 1.301 119.827 118.700 -0.291 0.000 2.714 60 N HA -0.188 4.552 4.740 0.000 0.000 0.253 60 N C -0.866 174.547 175.510 -0.161 0.000 1.024 60 N CA 0.554 53.493 53.050 -0.185 0.000 0.726 60 N CB -0.448 37.957 38.487 -0.138 0.000 0.908 60 N HN 0.192 nan 8.380 nan 0.000 0.542 61 R N 0.583 120.971 120.500 -0.186 0.000 2.854 61 R HA 0.410 4.750 4.340 0.000 0.000 0.271 61 R C -0.162 176.098 176.300 -0.067 0.000 0.994 61 R CA -0.942 55.092 56.100 -0.111 0.000 0.945 61 R CB 1.387 31.625 30.300 -0.104 0.000 1.194 61 R HN 0.033 nan 8.270 nan 0.000 0.476 62 K N 2.763 123.158 120.400 -0.008 0.000 2.349 62 K HA 0.043 4.363 4.320 0.000 0.000 0.288 62 K C 0.985 177.628 176.600 0.072 0.000 1.058 62 K CA -0.092 56.204 56.287 0.015 0.000 0.953 62 K CB 0.577 33.075 32.500 -0.003 0.000 0.997 62 K HN 0.680 nan 8.250 nan 0.000 0.477 63 W N 5.881 127.150 121.300 -0.051 0.000 2.905 63 W HA 0.037 4.697 4.660 -0.000 0.000 0.251 63 W C -0.783 176.053 176.519 0.527 0.000 1.305 63 W CA -0.171 57.145 57.345 -0.049 0.000 1.465 63 W CB 0.020 29.283 29.460 -0.329 0.000 1.122 63 W HN 0.345 nan 8.180 nan 0.000 0.659 64 F N 2.571 122.262 119.950 -0.431 0.000 2.639 64 F HA 0.452 4.979 4.527 0.000 0.000 0.326 64 F C -2.683 172.940 175.800 -0.295 0.000 1.150 64 F CA -2.515 55.198 58.000 -0.478 0.000 1.057 64 F CB 0.632 38.859 39.000 -1.287 0.000 1.300 64 F HN -0.355 nan 8.300 nan 0.000 0.486 65 P HA 0.434 nan 4.420 nan 0.000 0.271 65 P C -1.047 176.294 177.300 0.069 0.000 1.218 65 P CA -0.305 62.424 63.100 -0.617 0.000 0.780 65 P CB 0.837 32.257 31.700 -0.466 0.000 0.901 66 A N 1.687 124.772 122.820 0.441 0.000 2.371 66 A HA 0.306 4.626 4.320 0.000 0.000 0.257 66 A C 0.127 177.788 177.584 0.128 0.000 1.089 66 A CA -0.126 52.155 52.037 0.406 0.000 0.794 66 A CB -0.110 19.075 19.000 0.309 0.000 1.029 66 A HN 0.510 nan 8.150 nan 0.000 0.488 67 E N 2.403 122.730 120.200 0.212 0.000 2.174 67 E HA 0.372 4.722 4.350 0.000 0.000 0.282 67 E C -1.658 174.999 176.600 0.095 0.000 0.992 67 E CA -2.069 54.397 56.400 0.110 0.000 0.803 67 E CB 1.196 30.976 29.700 0.133 0.000 1.090 67 E HN 0.357 nan 8.360 nan 0.000 0.396 68 P HA -0.250 nan 4.420 nan 0.000 0.216 68 P C 0.602 177.927 177.300 0.042 0.000 1.157 68 P CA 1.295 64.389 63.100 -0.009 0.000 0.880 68 P CB 0.382 32.066 31.700 -0.026 0.000 0.791 69 E N -0.268 119.976 120.200 0.073 0.000 2.160 69 E HA -0.169 4.182 4.350 0.000 0.000 0.195 69 E C 1.722 178.424 176.600 0.170 0.000 0.991 69 E CA 1.084 57.544 56.400 0.100 0.000 0.810 69 E CB -0.674 29.084 29.700 0.096 0.000 0.742 69 E HN 0.308 nan 8.360 nan 0.000 0.466 70 D N -0.075 120.473 120.400 0.247 0.000 2.103 70 D HA -0.088 4.552 4.640 0.000 0.000 0.199 70 D C 2.115 178.614 176.300 0.333 0.000 0.978 70 D CA 0.603 54.864 54.000 0.435 0.000 0.829 70 D CB -0.152 41.006 40.800 0.597 0.000 0.981 70 D HN -0.011 nan 8.370 nan 0.000 0.464 71 V N 0.887 120.917 119.914 0.194 0.000 2.407 71 V HA -0.203 3.917 4.120 0.000 0.000 0.248 71 V C 2.509 178.597 176.094 -0.009 0.000 1.055 71 V CA 1.363 63.631 62.300 -0.054 0.000 1.049 71 V CB -0.391 31.297 31.823 -0.225 0.000 0.662 71 V HN 0.144 nan 8.190 nan 0.000 0.455 72 R N 0.008 120.518 120.500 0.017 0.000 2.073 72 R HA -0.180 4.160 4.340 0.000 0.000 0.234 72 R C 2.111 178.416 176.300 0.008 0.000 1.134 72 R CA 1.980 58.084 56.100 0.006 0.000 0.952 72 R CB -0.336 29.980 30.300 0.027 0.000 0.850 72 R HN 0.503 nan 8.270 nan 0.000 0.433 73 D N -0.597 119.835 120.400 0.052 0.000 2.178 73 D HA -0.194 4.446 4.640 0.000 0.000 0.201 73 D C 1.542 177.782 176.300 -0.101 0.000 0.980 73 D CA 0.958 55.011 54.000 0.089 0.000 0.842 73 D CB -0.327 40.674 40.800 0.334 0.000 0.948 73 D HN 0.255 nan 8.370 nan 0.000 0.472 74 Y N 1.718 121.668 120.300 -0.584 0.000 2.114 74 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 74 Y C 2.198 177.950 175.900 -0.246 0.000 1.143 74 Y CA 1.271 58.901 58.100 -0.783 0.000 1.135 74 Y CB -0.657 37.467 38.460 -0.560 0.000 0.980 74 Y HN -0.103 nan 8.280 nan 0.000 0.499 75 L N -0.428 120.632 121.223 -0.271 0.000 2.013 75 L HA -0.288 4.052 4.340 0.000 0.000 0.212 75 L C 2.534 179.269 176.870 -0.224 0.000 1.073 75 L CA 1.660 56.318 54.840 -0.303 0.000 0.753 75 L CB -0.910 41.052 42.059 -0.161 0.000 0.890 75 L HN 0.281 nan 8.230 nan 0.000 0.432 76 L N -1.504 119.653 121.223 -0.109 0.000 2.191 76 L HA -0.244 4.096 4.340 0.000 0.000 0.212 76 L C 2.602 179.452 176.870 -0.033 0.000 1.103 76 L CA 0.996 55.804 54.840 -0.054 0.000 0.769 76 L CB -0.590 41.475 42.059 0.010 0.000 0.908 76 L HN 0.246 nan 8.230 nan 0.000 0.438 77 Y N 0.471 120.679 120.300 -0.154 0.000 2.200 77 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 77 Y C 2.183 177.976 175.900 -0.177 0.000 1.137 77 Y CA 1.321 59.366 58.100 -0.093 0.000 1.163 77 Y CB -0.139 38.292 38.460 -0.048 0.000 0.988 77 Y HN -0.012 nan 8.280 nan 0.000 0.518 78 L N 0.354 121.294 121.223 -0.472 0.000 2.027 78 L HA -0.236 4.104 4.340 0.000 0.000 0.206 78 L C 2.747 179.377 176.870 -0.399 0.000 1.074 78 L CA 1.978 56.471 54.840 -0.579 0.000 0.745 78 L CB -0.820 40.858 42.059 -0.635 0.000 0.898 78 L HN 0.314 nan 8.230 nan 0.000 0.433 79 Q N 0.474 120.104 119.800 -0.283 0.000 2.096 79 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 79 Q C 2.163 178.057 176.000 -0.176 0.000 0.982 79 Q CA 1.971 57.657 55.803 -0.195 0.000 0.850 79 Q CB -0.102 28.554 28.738 -0.137 0.000 0.901 79 Q HN 0.499 nan 8.270 nan 0.000 0.422 80 A N 0.686 123.401 122.820 -0.174 0.000 2.067 80 A HA -0.078 4.242 4.320 0.000 0.000 0.219 80 A C 1.913 179.389 177.584 -0.181 0.000 1.158 80 A CA 0.796 52.752 52.037 -0.134 0.000 0.661 80 A CB -0.299 18.659 19.000 -0.069 0.000 0.801 80 A HN 0.313 nan 8.150 nan 0.000 0.452 81 R N -1.273 119.048 120.500 -0.300 0.000 2.313 81 R HA 0.103 4.443 4.340 0.000 0.000 0.199 81 R C 1.130 177.314 176.300 -0.193 0.000 0.958 81 R CA 0.590 56.514 56.100 -0.294 0.000 1.047 81 R CB -0.152 29.873 30.300 -0.458 0.000 0.955 81 R HN 0.688 nan 8.270 nan 0.000 0.481 82 G N 1.075 109.773 108.800 -0.171 0.000 2.132 82 G HA2 -0.239 3.721 3.960 0.000 0.000 0.228 82 G HA3 -0.239 3.721 3.960 0.000 0.000 0.228 82 G C 0.038 174.862 174.900 -0.127 0.000 1.000 82 G CA -0.245 44.780 45.100 -0.126 0.000 0.693 82 G HN 0.144 nan 8.290 nan 0.000 0.515 83 L N 0.184 121.309 121.223 -0.163 0.000 2.439 83 L HA 0.684 5.024 4.340 0.000 0.000 0.261 83 L C 1.355 178.152 176.870 -0.121 0.000 1.153 83 L CA -0.407 54.344 54.840 -0.149 0.000 0.808 83 L CB 0.802 42.736 42.059 -0.208 0.000 1.126 83 L HN 0.331 nan 8.230 nan 0.000 0.460 84 A N 1.530 124.294 122.820 -0.094 0.000 2.386 84 A HA 0.239 4.559 4.320 0.000 0.000 0.246 84 A C 1.147 178.685 177.584 -0.078 0.000 1.089 84 A CA -0.411 51.582 52.037 -0.073 0.000 0.790 84 A CB 0.532 19.500 19.000 -0.053 0.000 1.042 84 A HN 0.575 nan 8.150 nan 0.000 0.497 85 V N 1.419 121.295 119.914 -0.064 0.000 2.295 85 V HA -0.197 3.923 4.120 0.000 0.000 0.246 85 V C 2.520 178.584 176.094 -0.049 0.000 1.049 85 V CA 2.263 64.525 62.300 -0.062 0.000 1.024 85 V CB -0.703 31.090 31.823 -0.050 0.000 0.648 85 V HN 0.912 nan 8.190 nan 0.000 0.447 86 K N -0.089 120.289 120.400 -0.036 0.000 2.152 86 K HA -0.192 4.128 4.320 0.000 0.000 0.206 86 K C 2.294 178.892 176.600 -0.004 0.000 1.048 86 K CA 1.945 58.220 56.287 -0.020 0.000 0.933 86 K CB -0.442 32.047 32.500 -0.018 0.000 0.721 86 K HN 0.680 nan 8.250 nan 0.000 0.447 87 T N -0.437 114.112 114.554 -0.008 0.000 2.942 87 T HA -0.008 4.342 4.350 0.000 0.000 0.265 87 T C 1.930 176.661 174.700 0.052 0.000 1.062 87 T CA 0.516 62.640 62.100 0.041 0.000 1.139 87 T CB -0.106 68.772 68.868 0.016 0.000 0.883 87 T HN 0.091 nan 8.240 nan 0.000 0.468 88 I N 0.701 121.231 120.570 -0.067 0.000 2.439 88 I HA -0.085 4.085 4.170 0.000 0.000 0.251 88 I C 2.935 179.030 176.117 -0.036 0.000 1.139 88 I CA 1.169 62.388 61.300 -0.134 0.000 1.438 88 I CB -0.338 37.557 38.000 -0.175 0.000 1.085 88 I HN 0.325 nan 8.210 nan 0.000 0.427 89 Q N 0.009 119.799 119.800 -0.016 0.000 2.230 89 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 89 Q C 2.227 178.241 176.000 0.024 0.000 0.963 89 Q CA 0.835 56.634 55.803 -0.006 0.000 0.866 89 Q CB 0.061 28.790 28.738 -0.015 0.000 0.931 89 Q HN 0.448 nan 8.270 nan 0.000 0.452 90 Q N -0.099 119.737 119.800 0.059 0.000 2.046 90 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 90 Q C 1.811 177.847 176.000 0.060 0.000 0.975 90 Q CA 1.306 57.141 55.803 0.053 0.000 0.836 90 Q CB 0.003 28.780 28.738 0.065 0.000 0.896 90 Q HN 0.623 nan 8.270 nan 0.000 0.428 91 H N -0.326 118.741 119.070 -0.006 0.000 2.387 91 H HA -0.137 4.419 4.556 0.000 0.000 0.299 91 H C 2.079 177.416 175.328 0.017 0.000 1.090 91 H CA 1.099 57.176 56.048 0.047 0.000 1.332 91 H CB 0.256 30.076 29.762 0.096 0.000 1.386 91 H HN 0.119 nan 8.280 nan 0.000 0.516 92 L N 0.660 121.943 121.223 0.099 0.000 2.179 92 L HA 0.058 4.398 4.340 0.000 0.000 0.208 92 L C 2.494 179.353 176.870 -0.019 0.000 1.096 92 L CA 1.458 56.303 54.840 0.007 0.000 0.779 92 L CB -0.619 41.429 42.059 -0.019 0.000 0.922 92 L HN 0.140 nan 8.230 nan 0.000 0.443 93 G N -1.375 107.418 108.800 -0.011 0.000 2.408 93 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 93 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 93 G C 1.392 176.263 174.900 -0.047 0.000 1.150 93 G CA 0.316 45.399 45.100 -0.027 0.000 0.776 93 G HN 0.379 nan 8.290 nan 0.000 0.542 94 Q N -0.277 119.487 119.800 -0.060 0.000 2.119 94 Q HA 0.048 4.389 4.340 0.000 0.000 0.201 94 Q C 2.626 178.591 176.000 -0.058 0.000 0.972 94 Q CA 0.529 56.276 55.803 -0.093 0.000 0.847 94 Q CB -0.423 28.246 28.738 -0.115 0.000 0.903 94 Q HN 0.352 nan 8.270 nan 0.000 0.433 95 L N 1.381 122.585 121.223 -0.032 0.000 2.093 95 L HA -0.122 4.218 4.340 0.000 0.000 0.208 95 L C 1.824 178.774 176.870 0.134 0.000 1.085 95 L CA 1.392 56.251 54.840 0.031 0.000 0.755 95 L CB -1.005 40.972 42.059 -0.136 0.000 0.904 95 L HN 0.178 nan 8.230 nan 0.000 0.435 96 N N -0.812 117.904 118.700 0.028 0.000 2.080 96 N HA -0.196 4.544 4.740 0.000 0.000 0.189 96 N C 1.883 177.419 175.510 0.044 0.000 1.036 96 N CA 1.581 54.651 53.050 0.033 0.000 0.846 96 N CB -0.323 38.158 38.487 -0.009 0.000 1.015 96 N HN 0.355 nan 8.380 nan 0.000 0.423 97 M N 0.363 119.952 119.600 -0.019 0.000 2.065 97 M HA -0.164 4.316 4.480 0.000 0.000 0.259 97 M C 2.016 178.278 176.300 -0.063 0.000 1.069 97 M CA 1.438 56.699 55.300 -0.066 0.000 1.110 97 M CB -0.327 32.175 32.600 -0.164 0.000 1.328 97 M HN 0.124 nan 8.290 nan 0.000 0.405 98 L N 0.269 121.442 121.223 -0.082 0.000 1.978 98 L HA -0.282 4.058 4.340 0.000 0.000 0.218 98 L C 2.111 178.961 176.870 -0.033 0.000 1.075 98 L CA 2.437 57.206 54.840 -0.117 0.000 0.767 98 L CB -1.224 40.749 42.059 -0.143 0.000 0.890 98 L HN 0.464 nan 8.230 nan 0.000 0.434 99 H N -1.083 118.046 119.070 0.098 0.000 2.353 99 H HA -0.101 4.455 4.556 0.000 0.000 0.300 99 H C 2.422 177.801 175.328 0.085 0.000 1.090 99 H CA 1.997 58.141 56.048 0.159 0.000 1.327 99 H CB -0.088 29.737 29.762 0.105 0.000 1.383 99 H HN 0.289 nan 8.280 nan 0.000 0.508 100 R N 0.457 121.048 120.500 0.152 0.000 2.092 100 R HA -0.102 4.238 4.340 0.000 0.000 0.231 100 R C 1.851 178.194 176.300 0.071 0.000 1.119 100 R CA 1.037 57.192 56.100 0.091 0.000 0.970 100 R CB 0.127 30.463 30.300 0.060 0.000 0.864 100 R HN 0.077 nan 8.270 nan 0.000 0.440 101 R N -0.247 120.282 120.500 0.048 0.000 2.148 101 R HA 0.067 4.407 4.340 0.000 0.000 0.227 101 R C 1.994 178.334 176.300 0.065 0.000 1.103 101 R CA 1.077 57.206 56.100 0.049 0.000 0.983 101 R CB -0.238 30.061 30.300 -0.001 0.000 0.874 101 R HN 0.064 nan 8.270 nan 0.000 0.451 102 S N -1.226 114.519 115.700 0.075 0.000 2.522 102 S HA 0.135 4.605 4.470 0.000 0.000 0.227 102 S C 1.106 175.762 174.600 0.094 0.000 0.986 102 S CA 0.792 59.054 58.200 0.104 0.000 0.929 102 S CB 0.322 63.637 63.200 0.191 0.000 0.769 102 S HN 0.620 nan 8.310 nan 0.000 0.529 103 G N 0.752 109.601 108.800 0.082 0.000 2.157 103 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 103 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 103 G C -0.001 174.936 174.900 0.061 0.000 0.979 103 G CA 0.094 45.232 45.100 0.064 0.000 0.650 103 G HN 0.435 nan 8.290 nan 0.000 0.529 104 L N 0.496 121.772 121.223 0.088 0.000 2.387 104 L HA 0.565 4.905 4.340 0.000 0.000 0.266 104 L C -1.901 175.030 176.870 0.101 0.000 1.059 104 L CA -2.526 52.368 54.840 0.090 0.000 0.801 104 L CB 1.244 43.380 42.059 0.127 0.000 1.223 104 L HN -0.137 nan 8.230 nan 0.000 0.456 105 P HA 0.202 nan 4.420 nan 0.000 0.275 105 P C -1.242 176.052 177.300 -0.011 0.000 1.227 105 P CA -0.376 62.734 63.100 0.016 0.000 0.781 105 P CB 0.481 32.171 31.700 -0.017 0.000 0.906 106 R N 4.538 125.027 120.500 -0.019 0.000 2.441 106 R HA 0.198 4.538 4.340 0.000 0.000 0.284 106 R C -1.545 174.670 176.300 -0.141 0.000 1.070 106 R CA -1.337 54.728 56.100 -0.060 0.000 1.047 106 R CB -0.389 29.901 30.300 -0.016 0.000 1.016 106 R HN 0.365 nan 8.270 nan 0.000 0.477 107 P HA -0.170 nan 4.420 nan 0.000 0.216 107 P C 0.773 178.003 177.300 -0.116 0.000 1.150 107 P CA 1.347 64.322 63.100 -0.208 0.000 0.843 107 P CB 0.236 31.781 31.700 -0.258 0.000 0.787 108 S N -1.027 114.619 115.700 -0.089 0.000 2.537 108 S HA -0.118 4.352 4.470 0.000 0.000 0.240 108 S C 1.336 175.909 174.600 -0.045 0.000 0.981 108 S CA 0.853 59.018 58.200 -0.058 0.000 0.948 108 S CB -0.950 62.224 63.200 -0.044 0.000 0.759 108 S HN 0.190 nan 8.310 nan 0.000 0.531 109 D N 1.416 121.786 120.400 -0.050 0.000 2.269 109 D HA 0.008 4.648 4.640 0.000 0.000 0.208 109 D C 1.015 177.295 176.300 -0.033 0.000 0.963 109 D CA 0.331 54.310 54.000 -0.036 0.000 0.864 109 D CB -0.019 40.760 40.800 -0.034 0.000 0.936 109 D HN 0.472 nan 8.370 nan 0.000 0.505 110 S N 0.006 115.681 115.700 -0.041 0.000 2.585 110 S HA 0.198 4.668 4.470 0.000 0.000 0.277 110 S C 1.020 175.605 174.600 -0.025 0.000 1.241 110 S CA -0.749 57.432 58.200 -0.032 0.000 1.041 110 S CB 2.055 65.233 63.200 -0.036 0.000 0.987 110 S HN -0.202 nan 8.310 nan 0.000 0.512 111 N N 2.272 120.962 118.700 -0.017 0.000 2.061 111 N HA -0.106 4.634 4.740 0.000 0.000 0.193 111 N C 2.045 177.547 175.510 -0.013 0.000 1.030 111 N CA 1.981 55.023 53.050 -0.013 0.000 0.856 111 N CB -1.007 37.475 38.487 -0.008 0.000 1.023 111 N HN 0.859 nan 8.380 nan 0.000 0.424 112 A N 0.077 122.891 122.820 -0.010 0.000 1.892 112 A HA -0.157 4.163 4.320 0.000 0.000 0.218 112 A C 2.432 180.008 177.584 -0.014 0.000 1.188 112 A CA 1.975 54.009 52.037 -0.005 0.000 0.631 112 A CB -0.964 18.039 19.000 0.004 0.000 0.822 112 A HN 0.147 nan 8.150 nan 0.000 0.447 113 V N 0.784 120.683 119.914 -0.025 0.000 2.379 113 V HA -0.201 3.919 4.120 0.000 0.000 0.245 113 V C 2.934 179.006 176.094 -0.036 0.000 1.044 113 V CA 2.222 64.500 62.300 -0.037 0.000 1.036 113 V CB -0.893 30.895 31.823 -0.058 0.000 0.664 113 V HN 0.793 nan 8.190 nan 0.000 0.453 114 S N 0.425 116.106 115.700 -0.032 0.000 2.368 114 S HA -0.115 4.355 4.470 0.000 0.000 0.224 114 S C 1.989 176.575 174.600 -0.024 0.000 1.029 114 S CA 1.317 59.500 58.200 -0.028 0.000 0.988 114 S CB -0.631 62.554 63.200 -0.024 0.000 0.838 114 S HN 0.483 nan 8.310 nan 0.000 0.462 115 L N 0.891 122.102 121.223 -0.020 0.000 2.027 115 L HA -0.002 4.338 4.340 0.000 0.000 0.206 115 L C 2.797 179.656 176.870 -0.020 0.000 1.074 115 L CA 1.103 55.933 54.840 -0.017 0.000 0.745 115 L CB -0.654 41.398 42.059 -0.012 0.000 0.898 115 L HN 0.283 nan 8.230 nan 0.000 0.433 116 V N -0.282 119.620 119.914 -0.021 0.000 2.490 116 V HA -0.304 3.816 4.120 0.000 0.000 0.250 116 V C 2.430 178.502 176.094 -0.036 0.000 1.061 116 V CA 1.741 64.026 62.300 -0.025 0.000 1.064 116 V CB 0.080 31.889 31.823 -0.024 0.000 0.670 116 V HN 0.414 nan 8.190 nan 0.000 0.461 117 M N 0.181 119.758 119.600 -0.039 0.000 2.099 117 M HA -0.099 4.381 4.480 0.000 0.000 0.262 117 M C 2.198 178.475 176.300 -0.038 0.000 1.067 117 M CA 2.142 57.416 55.300 -0.045 0.000 1.124 117 M CB -0.689 31.886 32.600 -0.042 0.000 1.353 117 M HN 0.243 nan 8.290 nan 0.000 0.410 118 R N -0.552 119.929 120.500 -0.031 0.000 2.096 118 R HA -0.175 4.165 4.340 0.000 0.000 0.235 118 R C 2.450 178.734 176.300 -0.027 0.000 1.127 118 R CA 1.880 57.964 56.100 -0.027 0.000 0.968 118 R CB -0.287 30.000 30.300 -0.022 0.000 0.861 118 R HN 0.480 nan 8.270 nan 0.000 0.440 119 R N 0.419 120.903 120.500 -0.027 0.000 2.066 119 R HA -0.084 4.256 4.340 0.000 0.000 0.232 119 R C 2.160 178.441 176.300 -0.032 0.000 1.131 119 R CA 1.716 57.801 56.100 -0.025 0.000 0.955 119 R CB -0.364 29.923 30.300 -0.021 0.000 0.851 119 R HN 0.247 nan 8.270 nan 0.000 0.432 120 I N 0.879 121.425 120.570 -0.040 0.000 2.163 120 I HA -0.325 3.845 4.170 0.000 0.000 0.243 120 I C 2.826 178.914 176.117 -0.049 0.000 1.085 120 I CA 1.807 63.077 61.300 -0.051 0.000 1.347 120 I CB -0.341 37.617 38.000 -0.069 0.000 1.044 120 I HN 0.290 nan 8.210 nan 0.000 0.408 121 R N 1.665 122.138 120.500 -0.045 0.000 2.073 121 R HA -0.244 4.096 4.340 0.000 0.000 0.234 121 R C 2.256 178.535 176.300 -0.035 0.000 1.134 121 R CA 2.067 58.143 56.100 -0.041 0.000 0.952 121 R CB -0.345 29.933 30.300 -0.037 0.000 0.850 121 R HN 0.178 nan 8.270 nan 0.000 0.433 122 K N 0.412 120.794 120.400 -0.031 0.000 2.001 122 K HA -0.216 4.104 4.320 0.000 0.000 0.214 122 K C 1.880 178.464 176.600 -0.027 0.000 1.050 122 K CA 2.297 58.568 56.287 -0.026 0.000 0.934 122 K CB -0.111 32.375 32.500 -0.023 0.000 0.718 122 K HN 0.426 nan 8.250 nan 0.000 0.443 123 E N 0.129 120.312 120.200 -0.028 0.000 2.058 123 E HA -0.207 4.143 4.350 0.000 0.000 0.194 123 E C 1.999 178.580 176.600 -0.031 0.000 0.997 123 E CA 1.494 57.877 56.400 -0.028 0.000 0.801 123 E CB -0.255 29.427 29.700 -0.029 0.000 0.746 123 E HN 0.360 nan 8.360 nan 0.000 0.450 124 N N 0.482 119.160 118.700 -0.037 0.000 2.120 124 N HA -0.123 4.617 4.740 0.000 0.000 0.188 124 N C 1.842 177.331 175.510 -0.034 0.000 1.024 124 N CA 0.769 53.795 53.050 -0.040 0.000 0.852 124 N CB -0.289 38.168 38.487 -0.049 0.000 1.003 124 N HN -0.036 nan 8.380 nan 0.000 0.424 125 V N 1.106 121.001 119.914 -0.032 0.000 2.358 125 V HA -0.179 3.941 4.120 0.000 0.000 0.246 125 V C 1.447 177.526 176.094 -0.025 0.000 1.047 125 V CA 1.554 63.837 62.300 -0.029 0.000 1.035 125 V CB -0.470 31.336 31.823 -0.028 0.000 0.658 125 V HN 0.234 nan 8.190 nan 0.000 0.452 126 D N 0.707 121.093 120.400 -0.024 0.000 2.149 126 D HA -0.132 4.508 4.640 0.000 0.000 0.198 126 D C 1.955 178.243 176.300 -0.021 0.000 0.990 126 D CA 1.657 55.644 54.000 -0.021 0.000 0.839 126 D CB -0.229 40.559 40.800 -0.020 0.000 0.948 126 D HN 0.468 nan 8.370 nan 0.000 0.460 127 A N -0.894 121.912 122.820 -0.023 0.000 2.238 127 A HA 0.440 4.760 4.320 0.000 0.000 0.208 127 A C 1.686 179.256 177.584 -0.023 0.000 1.177 127 A CA 1.077 53.101 52.037 -0.023 0.000 0.804 127 A CB -0.119 18.866 19.000 -0.025 0.000 0.823 127 A HN 0.270 nan 8.150 nan 0.000 0.482 128 G N -0.686 108.100 108.800 -0.023 0.000 2.179 128 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 128 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 128 G C 0.027 174.913 174.900 -0.024 0.000 0.990 128 G CA 0.201 45.287 45.100 -0.022 0.000 0.646 128 G HN 0.754 nan 8.290 nan 0.000 0.517 129 E N 0.509 120.693 120.200 -0.027 0.000 2.414 129 E HA 0.481 4.831 4.350 0.000 0.000 0.263 129 E C 0.078 176.662 176.600 -0.027 0.000 1.000 129 E CA -0.069 56.314 56.400 -0.028 0.000 0.914 129 E CB 0.342 30.021 29.700 -0.034 0.000 0.948 129 E HN 0.138 nan 8.360 nan 0.000 0.444 130 R N 2.000 122.486 120.500 -0.024 0.000 2.604 130 R HA 0.429 4.769 4.340 0.000 0.000 0.281 130 R C -1.357 174.932 176.300 -0.019 0.000 1.020 130 R CA -0.800 55.286 56.100 -0.024 0.000 0.899 130 R CB 1.912 32.197 30.300 -0.024 0.000 1.205 130 R HN 0.581 nan 8.270 nan 0.000 0.450 131 A N 4.406 127.212 122.820 -0.024 0.000 2.444 131 A HA 0.275 4.595 4.320 0.000 0.000 0.273 131 A C 0.152 177.729 177.584 -0.011 0.000 1.136 131 A CA -0.139 51.889 52.037 -0.016 0.000 0.799 131 A CB -0.090 18.892 19.000 -0.031 0.000 1.081 131 A HN 0.596 nan 8.150 nan 0.000 0.509 132 K N 1.784 122.209 120.400 0.042 0.000 2.332 132 K HA 0.392 4.712 4.320 0.000 0.000 0.246 132 K C 0.102 176.679 176.600 -0.038 0.000 1.066 132 K CA -0.419 55.904 56.287 0.059 0.000 0.898 132 K CB 0.268 32.914 32.500 0.243 0.000 1.192 132 K HN 0.862 nan 8.250 nan 0.000 0.509 133 Q N -1.120 118.513 119.800 -0.278 0.000 2.472 133 Q HA 0.457 4.797 4.340 0.000 0.000 0.281 133 Q C -1.696 173.628 176.000 -1.125 0.000 0.997 133 Q CA -0.881 54.603 55.803 -0.531 0.000 0.828 133 Q CB 1.809 30.358 28.738 -0.316 0.000 1.443 133 Q HN 0.687 nan 8.270 nan 0.000 0.390 134 A N 1.891 124.084 122.820 -1.045 0.000 2.561 134 A HA 0.220 4.540 4.320 0.000 0.000 0.234 134 A C -0.097 177.268 177.584 -0.364 0.000 1.055 134 A CA -0.239 51.295 52.037 -0.838 0.000 0.756 134 A CB -0.040 18.824 19.000 -0.226 0.000 0.986 134 A HN 0.696 nan 8.150 nan 0.000 0.505 135 L N 2.696 123.834 121.223 -0.142 0.000 2.534 135 L HA 0.402 4.742 4.340 0.000 0.000 0.271 135 L C 0.849 177.863 176.870 0.239 0.000 1.178 135 L CA 0.681 55.558 54.840 0.062 0.000 0.907 135 L CB -0.139 41.974 42.059 0.090 0.000 1.164 135 L HN 0.865 nan 8.230 nan 0.000 0.482 136 A N 5.447 128.391 122.820 0.208 0.000 2.498 136 A HA 0.219 4.539 4.320 0.000 0.000 0.239 136 A C -0.511 177.324 177.584 0.418 0.000 1.068 136 A CA -0.058 52.126 52.037 0.245 0.000 0.766 136 A CB -0.327 18.771 19.000 0.164 0.000 1.003 136 A HN 0.737 nan 8.150 nan 0.000 0.497 137 F N 2.271 122.258 119.950 0.062 0.000 2.434 137 F HA 0.469 4.996 4.527 0.000 0.000 0.367 137 F C 0.119 175.930 175.800 0.018 0.000 1.093 137 F CA -0.347 57.544 58.000 -0.182 0.000 1.085 137 F CB 0.726 39.412 39.000 -0.523 0.000 1.322 137 F HN 0.777 nan 8.300 nan 0.000 0.452 138 E N 2.205 122.283 120.200 -0.203 0.000 2.700 138 E HA 0.309 4.659 4.350 0.000 0.000 0.253 138 E C 0.953 177.294 176.600 -0.431 0.000 1.175 138 E CA -0.709 55.636 56.400 -0.091 0.000 1.010 138 E CB 0.635 30.353 29.700 0.031 0.000 1.284 138 E HN 0.528 nan 8.360 nan 0.000 0.557 139 R N 0.035 120.394 120.500 -0.235 0.000 2.103 139 R HA -0.154 4.186 4.340 0.000 0.000 0.242 139 R C 1.705 177.854 176.300 -0.251 0.000 1.142 139 R CA 2.581 58.484 56.100 -0.329 0.000 0.960 139 R CB -1.012 29.275 30.300 -0.021 0.000 0.858 139 R HN 0.562 nan 8.270 nan 0.000 0.439 140 T N 0.805 115.256 114.554 -0.172 0.000 2.821 140 T HA -0.060 4.290 4.350 0.000 0.000 0.267 140 T C 1.077 175.673 174.700 -0.174 0.000 1.046 140 T CA 1.379 63.405 62.100 -0.124 0.000 1.139 140 T CB -0.286 68.555 68.868 -0.045 0.000 0.871 140 T HN 0.327 nan 8.240 nan 0.000 0.454 141 D N 0.596 120.822 120.400 -0.290 0.000 2.178 141 D HA -0.040 4.600 4.640 0.000 0.000 0.202 141 D C 1.733 177.736 176.300 -0.494 0.000 0.974 141 D CA 0.746 54.542 54.000 -0.340 0.000 0.841 141 D CB -0.253 40.194 40.800 -0.587 0.000 0.953 141 D HN 0.334 nan 8.370 nan 0.000 0.478 142 F N 2.260 121.693 119.950 -0.860 0.000 2.128 142 F HA -0.106 4.421 4.527 0.000 0.000 0.295 142 F C 1.742 177.415 175.800 -0.210 0.000 1.100 142 F CA 1.070 58.792 58.000 -0.463 0.000 1.260 142 F CB -0.137 38.514 39.000 -0.582 0.000 1.009 142 F HN -0.257 nan 8.300 nan 0.000 0.476 143 D N 0.221 120.371 120.400 -0.416 0.000 2.104 143 D HA -0.204 4.436 4.640 0.000 0.000 0.194 143 D C 2.232 178.360 176.300 -0.287 0.000 0.994 143 D CA 1.556 55.318 54.000 -0.396 0.000 0.830 143 D CB -0.516 40.164 40.800 -0.201 0.000 0.959 143 D HN 0.458 nan 8.370 nan 0.000 0.452 144 Q N 0.056 119.746 119.800 -0.183 0.000 2.124 144 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 144 Q C 2.370 178.316 176.000 -0.089 0.000 0.977 144 Q CA 0.708 56.447 55.803 -0.107 0.000 0.850 144 Q CB 0.107 28.816 28.738 -0.050 0.000 0.901 144 Q HN 0.125 nan 8.270 nan 0.000 0.429 145 V N 0.739 120.610 119.914 -0.072 0.000 2.270 145 V HA -0.273 3.847 4.120 0.000 0.000 0.245 145 V C 2.358 178.397 176.094 -0.091 0.000 1.043 145 V CA 2.064 64.365 62.300 0.002 0.000 1.014 145 V CB -0.543 31.372 31.823 0.153 0.000 0.645 145 V HN 0.343 nan 8.190 nan 0.000 0.447 146 R N 0.997 121.336 120.500 -0.268 0.000 2.083 146 R HA -0.213 4.127 4.340 0.000 0.000 0.237 146 R C 2.533 178.726 176.300 -0.177 0.000 1.137 146 R CA 2.295 58.217 56.100 -0.297 0.000 0.951 146 R CB -0.646 29.284 30.300 -0.617 0.000 0.851 146 R HN 0.612 nan 8.270 nan 0.000 0.434 147 S N -0.033 115.559 115.700 -0.180 0.000 2.420 147 S HA -0.157 4.313 4.470 0.000 0.000 0.237 147 S C 1.873 176.430 174.600 -0.071 0.000 1.023 147 S CA 1.447 59.579 58.200 -0.113 0.000 0.991 147 S CB -0.256 62.880 63.200 -0.107 0.000 0.792 147 S HN 0.444 nan 8.310 nan 0.000 0.488 148 L N -0.562 120.624 121.223 -0.061 0.000 2.269 148 L HA 0.330 4.670 4.340 0.000 0.000 0.200 148 L C 2.759 179.619 176.870 -0.016 0.000 1.069 148 L CA 0.690 55.510 54.840 -0.033 0.000 0.804 148 L CB -0.243 41.801 42.059 -0.024 0.000 0.987 148 L HN 0.276 nan 8.230 nan 0.000 0.468 149 M N -0.724 118.870 119.600 -0.011 0.000 2.492 149 M HA -0.116 4.364 4.480 0.000 0.000 0.262 149 M C 1.879 178.184 176.300 0.009 0.000 1.090 149 M CA 0.883 56.189 55.300 0.010 0.000 1.110 149 M CB -0.097 32.518 32.600 0.026 0.000 1.407 149 M HN 0.178 nan 8.290 nan 0.000 0.470 150 E N 1.053 121.246 120.200 -0.013 0.000 2.147 150 E HA -0.225 4.125 4.350 0.000 0.000 0.199 150 E C 1.093 177.698 176.600 0.008 0.000 1.005 150 E CA 1.144 57.539 56.400 -0.008 0.000 0.810 150 E CB 0.100 29.780 29.700 -0.034 0.000 0.736 150 E HN 0.545 nan 8.360 nan 0.000 0.460 151 N N 0.045 118.748 118.700 0.005 0.000 2.336 151 N HA -0.036 4.704 4.740 0.000 0.000 0.189 151 N C 0.294 175.816 175.510 0.020 0.000 1.113 151 N CA 0.101 53.157 53.050 0.011 0.000 0.858 151 N CB 0.543 39.032 38.487 0.003 0.000 0.970 151 N HN -0.076 nan 8.380 nan 0.000 0.471 152 S N 0.747 116.463 115.700 0.027 0.000 2.576 152 S HA 0.082 4.552 4.470 0.000 0.000 0.276 152 S C 0.589 175.216 174.600 0.046 0.000 1.339 152 S CA -0.311 57.911 58.200 0.036 0.000 1.039 152 S CB 1.030 64.254 63.200 0.041 0.000 0.902 152 S HN 0.080 nan 8.310 nan 0.000 0.516 153 D N 2.493 122.920 120.400 0.045 0.000 2.392 153 D HA 0.083 4.723 4.640 0.000 0.000 0.206 153 D C 0.269 176.607 176.300 0.063 0.000 1.046 153 D CA 0.105 54.134 54.000 0.050 0.000 0.865 153 D CB 0.084 40.905 40.800 0.037 0.000 0.969 153 D HN 0.514 nan 8.370 nan 0.000 0.509 154 R N 0.768 121.306 120.500 0.063 0.000 2.583 154 R HA -0.015 4.325 4.340 0.000 0.000 0.274 154 R C 1.302 177.667 176.300 0.109 0.000 0.998 154 R CA -0.230 55.914 56.100 0.074 0.000 1.081 154 R CB 0.735 31.074 30.300 0.064 0.000 0.940 154 R HN 0.099 nan 8.270 nan 0.000 0.413 155 C N 2.584 121.961 119.300 0.128 0.000 2.425 155 C HA -0.111 4.349 4.460 0.000 0.000 0.277 155 C C 2.522 177.665 174.990 0.255 0.000 1.280 155 C CA 0.866 60.010 59.018 0.210 0.000 1.744 155 C CB -0.633 27.222 27.740 0.192 0.000 1.989 155 C HN 0.772 nan 8.230 nan 0.000 0.491 156 Q N 0.278 120.174 119.800 0.161 0.000 2.030 156 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 156 Q C 1.792 177.836 176.000 0.073 0.000 0.986 156 Q CA 2.149 58.015 55.803 0.105 0.000 0.843 156 Q CB -0.322 28.455 28.738 0.066 0.000 0.904 156 Q HN 0.681 nan 8.270 nan 0.000 0.420 157 D N 0.310 120.758 120.400 0.080 0.000 2.117 157 D HA -0.140 4.501 4.640 0.000 0.000 0.197 157 D C 1.932 178.285 176.300 0.089 0.000 0.987 157 D CA 0.947 54.988 54.000 0.068 0.000 0.829 157 D CB -0.316 40.523 40.800 0.064 0.000 0.961 157 D HN 0.318 nan 8.370 nan 0.000 0.460 158 I N 0.520 121.176 120.570 0.144 0.000 2.286 158 I HA -0.214 3.956 4.170 0.000 0.000 0.248 158 I C 2.616 178.859 176.117 0.210 0.000 1.115 158 I CA 0.758 62.178 61.300 0.199 0.000 1.392 158 I CB -0.218 37.939 38.000 0.261 0.000 1.065 158 I HN -0.045 nan 8.210 nan 0.000 0.418 159 R N 1.268 121.843 120.500 0.125 0.000 2.066 159 R HA -0.153 4.187 4.340 0.000 0.000 0.232 159 R C 2.143 178.334 176.300 -0.182 0.000 1.131 159 R CA 1.671 57.563 56.100 -0.347 0.000 0.955 159 R CB -0.118 29.726 30.300 -0.760 0.000 0.851 159 R HN 0.310 nan 8.270 nan 0.000 0.432 160 N N 1.206 119.845 118.700 -0.101 0.000 2.043 160 N HA -0.204 4.536 4.740 0.000 0.000 0.193 160 N C 1.714 177.228 175.510 0.007 0.000 1.037 160 N CA 1.135 54.146 53.050 -0.064 0.000 0.851 160 N CB -0.588 37.873 38.487 -0.044 0.000 1.027 160 N HN 0.139 nan 8.380 nan 0.000 0.422 161 L N 1.042 122.291 121.223 0.043 0.000 2.043 161 L HA -0.119 4.221 4.340 0.000 0.000 0.212 161 L C 2.024 178.964 176.870 0.116 0.000 1.075 161 L CA 1.765 56.657 54.840 0.087 0.000 0.752 161 L CB -1.014 41.101 42.059 0.093 0.000 0.891 161 L HN 0.195 nan 8.230 nan 0.000 0.432 162 A N -1.279 121.617 122.820 0.127 0.000 1.930 162 A HA -0.234 4.086 4.320 0.000 0.000 0.217 162 A C 2.220 179.887 177.584 0.139 0.000 1.175 162 A CA 1.648 53.792 52.037 0.179 0.000 0.627 162 A CB -1.051 18.093 19.000 0.240 0.000 0.815 162 A HN 0.558 nan 8.150 nan 0.000 0.443 163 F N 0.772 120.628 119.950 -0.156 0.000 2.051 163 F HA -0.135 4.392 4.527 0.000 0.000 0.296 163 F C 1.855 177.409 175.800 -0.409 0.000 1.122 163 F CA 1.794 59.478 58.000 -0.526 0.000 1.201 163 F CB -0.632 37.855 39.000 -0.855 0.000 0.978 163 F HN 0.130 nan 8.300 nan 0.000 0.472 164 L N 0.499 121.318 121.223 -0.674 0.000 2.043 164 L HA -0.214 4.126 4.340 0.000 0.000 0.212 164 L C 2.825 179.386 176.870 -0.516 0.000 1.075 164 L CA 1.540 55.892 54.840 -0.813 0.000 0.752 164 L CB -1.662 40.142 42.059 -0.425 0.000 0.891 164 L HN 0.434 nan 8.230 nan 0.000 0.432 165 G N -0.011 108.659 108.800 -0.217 0.000 2.418 165 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 165 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 165 G C 1.585 176.329 174.900 -0.259 0.000 1.158 165 G CA 0.782 45.737 45.100 -0.242 0.000 0.771 165 G HN 0.303 nan 8.290 nan 0.000 0.545 166 I N 1.217 121.659 120.570 -0.215 0.000 2.353 166 I HA -0.063 4.107 4.170 0.000 0.000 0.248 166 I C 3.203 179.160 176.117 -0.266 0.000 1.119 166 I CA 0.812 62.013 61.300 -0.165 0.000 1.417 166 I CB -0.041 37.941 38.000 -0.029 0.000 1.078 166 I HN 0.231 nan 8.210 nan 0.000 0.421 167 A N 0.056 122.600 122.820 -0.461 0.000 1.902 167 A HA -0.297 4.023 4.320 0.000 0.000 0.217 167 A C 2.281 179.726 177.584 -0.232 0.000 1.181 167 A CA 1.775 53.566 52.037 -0.409 0.000 0.623 167 A CB -0.988 17.624 19.000 -0.647 0.000 0.818 167 A HN 0.529 nan 8.150 nan 0.000 0.443 168 Y N 0.422 120.521 120.300 -0.336 0.000 2.220 168 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 168 Y C 2.197 177.957 175.900 -0.234 0.000 1.129 168 Y CA 1.804 59.764 58.100 -0.235 0.000 1.161 168 Y CB -0.501 37.781 38.460 -0.297 0.000 0.997 168 Y HN 0.462 nan 8.280 nan 0.000 0.522 169 N N -1.256 117.301 118.700 -0.239 0.000 2.142 169 N HA -0.176 4.564 4.740 0.000 0.000 0.186 169 N C 1.558 176.926 175.510 -0.236 0.000 1.023 169 N CA 1.890 54.807 53.050 -0.222 0.000 0.852 169 N CB -0.089 38.328 38.487 -0.117 0.000 0.998 169 N HN 0.512 nan 8.380 nan 0.000 0.424 170 T N -2.669 111.754 114.554 -0.219 0.000 3.014 170 T HA 0.170 4.520 4.350 0.000 0.000 0.250 170 T C 0.973 175.518 174.700 -0.259 0.000 1.060 170 T CA 0.056 62.033 62.100 -0.205 0.000 1.040 170 T CB 0.257 69.036 68.868 -0.149 0.000 0.971 170 T HN 0.128 nan 8.240 nan 0.000 0.497 171 L N -0.516 120.537 121.223 -0.283 0.000 4.696 171 L HA -0.121 4.219 4.340 0.000 0.000 0.425 171 L C 0.307 176.990 176.870 -0.313 0.000 1.115 171 L CA 0.357 55.007 54.840 -0.316 0.000 0.996 171 L CB -2.024 39.801 42.059 -0.390 0.000 2.077 171 L HN 0.446 nan 8.230 nan 0.000 0.792 172 L N 0.269 121.351 121.223 -0.235 0.000 2.485 172 L HA 0.081 4.421 4.340 0.000 0.000 0.275 172 L C 1.356 178.149 176.870 -0.127 0.000 1.207 172 L CA 0.146 54.879 54.840 -0.179 0.000 0.855 172 L CB 0.293 42.288 42.059 -0.107 0.000 1.114 172 L HN 0.139 nan 8.230 nan 0.000 0.485 173 R N 2.410 122.863 120.500 -0.079 0.000 2.679 173 R HA 0.105 4.445 4.340 0.000 0.000 0.269 173 R C 1.466 177.822 176.300 0.093 0.000 1.076 173 R CA -0.313 55.810 56.100 0.038 0.000 1.160 173 R CB 0.497 30.875 30.300 0.130 0.000 1.054 173 R HN 0.664 nan 8.270 nan 0.000 0.507 174 I N -1.186 119.484 120.570 0.167 0.000 2.530 174 I HA -0.168 4.002 4.170 0.000 0.000 0.257 174 I C 1.736 177.917 176.117 0.107 0.000 1.179 174 I CA 1.646 63.052 61.300 0.177 0.000 1.440 174 I CB -0.354 37.772 38.000 0.210 0.000 1.087 174 I HN 0.563 nan 8.210 nan 0.000 0.440 175 A N 1.838 124.713 122.820 0.092 0.000 2.016 175 A HA -0.074 4.246 4.320 0.000 0.000 0.217 175 A C 2.271 179.894 177.584 0.064 0.000 1.162 175 A CA 1.116 53.197 52.037 0.073 0.000 0.662 175 A CB -0.431 18.625 19.000 0.092 0.000 0.812 175 A HN 0.671 nan 8.150 nan 0.000 0.450 176 E N -0.181 120.057 120.200 0.063 0.000 2.170 176 E HA 0.005 4.355 4.350 0.000 0.000 0.191 176 E C 1.699 178.346 176.600 0.077 0.000 0.981 176 E CA 0.639 57.070 56.400 0.052 0.000 0.830 176 E CB -0.266 29.441 29.700 0.012 0.000 0.775 176 E HN 0.634 nan 8.360 nan 0.000 0.470 177 I N 1.914 122.539 120.570 0.092 0.000 2.286 177 I HA -0.170 4.000 4.170 0.000 0.000 0.245 177 I C 2.482 178.714 176.117 0.192 0.000 1.104 177 I CA 0.978 62.366 61.300 0.146 0.000 1.397 177 I CB -0.152 37.940 38.000 0.154 0.000 1.072 177 I HN 0.065 nan 8.210 nan 0.000 0.417 178 A N 0.129 123.011 122.820 0.104 0.000 2.168 178 A HA -0.079 4.241 4.320 0.000 0.000 0.215 178 A C 2.195 179.758 177.584 -0.034 0.000 1.152 178 A CA 0.960 53.017 52.037 0.032 0.000 0.716 178 A CB -0.438 18.528 19.000 -0.056 0.000 0.794 178 A HN 0.327 nan 8.150 nan 0.000 0.465 179 R N -0.681 119.868 120.500 0.081 0.000 2.334 179 R HA 0.280 4.620 4.340 0.000 0.000 0.216 179 R C -0.350 176.159 176.300 0.348 0.000 0.905 179 R CA -0.208 56.000 56.100 0.180 0.000 1.064 179 R CB 0.053 30.443 30.300 0.149 0.000 1.046 179 R HN 0.459 nan 8.270 nan 0.000 0.508 180 I N 2.600 123.348 120.570 0.296 0.000 2.668 180 I HA -0.048 4.122 4.170 0.000 0.000 0.285 180 I C 0.411 176.711 176.117 0.306 0.000 1.168 180 I CA 0.688 62.149 61.300 0.268 0.000 1.424 180 I CB 0.259 38.404 38.000 0.242 0.000 1.377 180 I HN -0.082 nan 8.210 nan 0.000 0.560 181 R N 4.594 125.201 120.500 0.179 0.000 2.604 181 R HA 0.319 4.659 4.340 0.000 0.000 0.287 181 R C 0.942 177.267 176.300 0.042 0.000 0.970 181 R CA -0.818 55.316 56.100 0.057 0.000 0.946 181 R CB 1.865 32.137 30.300 -0.046 0.000 1.127 181 R HN 0.420 nan 8.270 nan 0.000 0.473 182 V N 2.812 122.729 119.914 0.006 0.000 2.453 182 V HA -0.323 3.797 4.120 0.000 0.000 0.252 182 V C 2.132 178.223 176.094 -0.004 0.000 1.068 182 V CA 2.099 64.397 62.300 -0.003 0.000 1.070 182 V CB -0.716 31.090 31.823 -0.030 0.000 0.664 182 V HN 0.774 nan 8.190 nan 0.000 0.461 183 K N -0.329 120.061 120.400 -0.016 0.000 2.439 183 K HA -0.129 4.191 4.320 0.000 0.000 0.197 183 K C 1.215 177.814 176.600 -0.001 0.000 1.041 183 K CA 1.424 57.700 56.287 -0.018 0.000 0.970 183 K CB -0.263 32.216 32.500 -0.036 0.000 0.773 183 K HN 0.357 nan 8.250 nan 0.000 0.479 184 D N 1.357 121.777 120.400 0.033 0.000 2.317 184 D HA 0.067 4.707 4.640 0.000 0.000 0.211 184 D C 0.643 176.992 176.300 0.082 0.000 0.966 184 D CA 0.489 54.538 54.000 0.082 0.000 0.876 184 D CB 0.074 40.954 40.800 0.133 0.000 0.927 184 D HN 0.255 nan 8.370 nan 0.000 0.519 185 I N 1.329 121.930 120.570 0.052 0.000 2.441 185 I HA 0.018 4.188 4.170 0.000 0.000 0.287 185 I C 0.788 176.922 176.117 0.029 0.000 1.049 185 I CA -0.036 61.291 61.300 0.045 0.000 1.381 185 I CB 1.018 39.039 38.000 0.035 0.000 1.409 185 I HN -0.161 nan 8.210 nan 0.000 0.523 186 S N 6.252 121.971 115.700 0.033 0.000 2.921 186 S HA 0.753 5.223 4.470 0.000 0.000 0.315 186 S C -0.533 174.080 174.600 0.021 0.000 1.087 186 S CA -1.016 57.196 58.200 0.021 0.000 0.877 186 S CB 2.238 65.451 63.200 0.023 0.000 1.340 186 S HN 0.616 nan 8.310 nan 0.000 0.622 187 R N 0.025 120.535 120.500 0.016 0.000 2.663 187 R HA 0.494 4.834 4.340 0.000 0.000 0.267 187 R C -1.394 174.914 176.300 0.013 0.000 1.038 187 R CA -0.345 55.764 56.100 0.016 0.000 0.886 187 R CB 1.927 32.235 30.300 0.013 0.000 1.249 187 R HN 0.969 nan 8.270 nan 0.000 0.463 188 T N -1.655 112.907 114.554 0.013 0.000 2.927 188 T HA 0.176 4.526 4.350 0.000 0.000 0.281 188 T C 0.702 175.408 174.700 0.010 0.000 0.998 188 T CA -0.483 61.624 62.100 0.011 0.000 1.019 188 T CB 1.151 70.026 68.868 0.011 0.000 1.061 188 T HN 0.612 nan 8.240 nan 0.000 0.518 189 D N 0.509 120.913 120.400 0.008 0.000 2.309 189 D HA 0.041 4.681 4.640 0.000 0.000 0.212 189 D C 1.989 178.294 176.300 0.008 0.000 0.968 189 D CA 0.848 54.852 54.000 0.007 0.000 0.882 189 D CB -0.637 40.166 40.800 0.005 0.000 0.918 189 D HN 0.733 nan 8.370 nan 0.000 0.503 190 G N -0.388 108.418 108.800 0.010 0.000 2.679 190 G HA2 0.207 4.167 3.960 0.000 0.000 0.212 190 G HA3 0.207 4.167 3.960 0.000 0.000 0.212 190 G C 1.302 176.210 174.900 0.014 0.000 1.137 190 G CA 0.144 45.251 45.100 0.012 0.000 0.787 190 G HN 0.672 nan 8.290 nan 0.000 0.534 191 G N -0.833 107.975 108.800 0.014 0.000 2.132 191 G HA2 -0.248 3.712 3.960 0.000 0.000 0.228 191 G HA3 -0.248 3.712 3.960 0.000 0.000 0.228 191 G C 0.255 175.167 174.900 0.021 0.000 1.000 191 G CA 0.034 45.144 45.100 0.016 0.000 0.693 191 G HN 0.637 nan 8.290 nan 0.000 0.515 192 R N -0.384 120.128 120.500 0.020 0.000 2.407 192 R HA 0.637 4.977 4.340 0.000 0.000 0.303 192 R C 1.013 177.327 176.300 0.024 0.000 0.981 192 R CA -0.730 55.384 56.100 0.024 0.000 0.905 192 R CB 0.643 30.956 30.300 0.021 0.000 1.099 192 R HN 0.305 nan 8.270 nan 0.000 0.459 193 M N 3.638 123.256 119.600 0.029 0.000 2.238 193 M HA 0.192 4.672 4.480 0.000 0.000 0.347 193 M C -0.617 175.699 176.300 0.027 0.000 1.173 193 M CA 0.432 55.750 55.300 0.031 0.000 1.147 193 M CB 0.594 33.218 32.600 0.041 0.000 1.547 193 M HN 0.323 nan 8.290 nan 0.000 0.455 194 L N 4.810 126.051 121.223 0.030 0.000 2.376 194 L HA 0.552 4.892 4.340 0.000 0.000 0.275 194 L C -0.927 175.970 176.870 0.045 0.000 0.987 194 L CA -0.489 54.369 54.840 0.030 0.000 0.828 194 L CB 1.802 43.880 42.059 0.031 0.000 1.249 194 L HN 0.643 nan 8.230 nan 0.000 0.409 195 I N 2.818 123.412 120.570 0.041 0.000 2.339 195 I HA 0.254 4.424 4.170 0.000 0.000 0.290 195 I C 0.067 176.220 176.117 0.060 0.000 0.994 195 I CA -0.544 60.792 61.300 0.059 0.000 1.191 195 I CB 1.249 39.280 38.000 0.051 0.000 1.343 195 I HN 0.574 nan 8.210 nan 0.000 0.458 196 H N 7.513 126.590 119.070 0.013 0.000 2.646 196 H HA 0.412 4.968 4.556 0.000 0.000 0.325 196 H C -1.281 174.056 175.328 0.014 0.000 1.075 196 H CA -0.116 55.937 56.048 0.007 0.000 1.421 196 H CB 1.215 30.981 29.762 0.007 0.000 1.461 196 H HN 0.425 nan 8.280 nan 0.000 0.525 197 I N 4.513 124.728 120.570 -0.592 0.000 2.436 197 I HA 0.197 4.367 4.170 0.000 0.000 0.289 197 I C 1.116 176.946 176.117 -0.478 0.000 1.010 197 I CA -0.063 61.023 61.300 -0.356 0.000 1.098 197 I CB 2.247 40.128 38.000 -0.197 0.000 1.266 197 I HN 0.821 nan 8.210 nan 0.000 0.434 198 G N 5.426 114.114 108.800 -0.187 0.000 2.641 198 G HA2 0.088 4.048 3.960 0.000 0.000 0.211 198 G HA3 0.088 4.048 3.960 0.000 0.000 0.211 198 G C 0.521 175.403 174.900 -0.029 0.000 1.190 198 G CA -0.053 45.015 45.100 -0.054 0.000 0.842 198 G HN 0.458 nan 8.290 nan 0.000 0.585 199 R N 0.992 121.493 120.500 0.001 0.000 2.445 199 R HA 0.545 4.885 4.340 0.000 0.000 0.308 199 R C -0.419 175.882 176.300 0.002 0.000 0.961 199 R CA -0.076 56.029 56.100 0.008 0.000 0.862 199 R CB 1.443 31.763 30.300 0.034 0.000 1.144 199 R HN 0.353 nan 8.270 nan 0.000 0.447 200 T N -0.303 114.247 114.554 -0.008 0.000 2.762 200 T HA 0.220 4.570 4.350 0.000 0.000 0.272 200 T C 0.966 175.676 174.700 0.016 0.000 0.982 200 T CA -0.856 61.238 62.100 -0.011 0.000 1.013 200 T CB 1.238 70.071 68.868 -0.058 0.000 1.309 200 T HN 0.665 nan 8.240 nan 0.000 0.572 201 K N 0.048 120.462 120.400 0.023 0.000 2.103 201 K HA -0.128 4.192 4.320 0.000 0.000 0.207 201 K C 1.683 178.312 176.600 0.047 0.000 1.048 201 K CA 2.051 58.368 56.287 0.050 0.000 0.930 201 K CB -0.648 31.891 32.500 0.064 0.000 0.716 201 K HN 0.782 nan 8.250 nan 0.000 0.444 202 T N -1.372 113.197 114.554 0.026 0.000 3.134 202 T HA 0.264 4.614 4.350 0.000 0.000 0.260 202 T C -0.264 174.444 174.700 0.013 0.000 1.027 202 T CA -0.684 61.434 62.100 0.030 0.000 0.913 202 T CB 0.319 69.210 68.868 0.037 0.000 1.046 202 T HN 0.084 nan 8.240 nan 0.000 0.553 203 L N 1.049 122.274 121.223 0.004 0.000 2.562 203 L HA 0.610 4.950 4.340 0.000 0.000 0.266 203 L C -1.461 175.410 176.870 0.002 0.000 0.949 203 L CA -0.706 54.132 54.840 -0.003 0.000 0.879 203 L CB 2.272 44.316 42.059 -0.025 0.000 1.278 203 L HN 0.001 nan 8.230 nan 0.000 0.404 204 V N 3.893 123.812 119.914 0.008 0.000 2.250 204 V HA 0.684 4.804 4.120 0.000 0.000 0.268 204 V C -0.070 176.030 176.094 0.011 0.000 1.043 204 V CA -0.095 62.213 62.300 0.012 0.000 0.814 204 V CB 0.748 32.578 31.823 0.012 0.000 1.072 204 V HN 0.804 nan 8.190 nan 0.000 0.451 205 S N 2.178 117.885 115.700 0.012 0.000 2.569 205 S HA 0.485 4.955 4.470 0.000 0.000 0.280 205 S C 0.934 175.554 174.600 0.034 0.000 1.111 205 S CA 0.252 58.462 58.200 0.016 0.000 0.887 205 S CB 2.363 65.568 63.200 0.008 0.000 1.095 205 S HN 0.717 nan 8.310 nan 0.000 0.476 206 T N 0.671 115.248 114.554 0.039 0.000 3.065 206 T HA 0.287 4.637 4.350 0.000 0.000 0.252 206 T C 1.890 176.637 174.700 0.078 0.000 1.099 206 T CA 0.613 62.747 62.100 0.057 0.000 1.063 206 T CB -0.368 68.521 68.868 0.035 0.000 0.948 206 T HN 0.813 nan 8.240 nan 0.000 0.506 207 A N 2.241 125.095 122.820 0.056 0.000 1.834 207 A HA 0.450 4.770 4.320 0.000 0.000 0.216 207 A C 1.759 179.406 177.584 0.105 0.000 1.203 207 A CA 1.157 53.229 52.037 0.058 0.000 0.621 207 A CB -1.514 17.502 19.000 0.028 0.000 0.841 207 A HN 1.664 nan 8.150 nan 0.000 0.446 208 G N -2.765 106.065 108.800 0.050 0.000 2.787 208 G HA2 0.142 4.102 3.960 0.000 0.000 0.685 208 G HA3 0.142 4.102 3.960 0.000 0.000 0.685 208 G C -0.460 174.393 174.900 -0.078 0.000 1.437 208 G CA -0.149 44.926 45.100 -0.042 0.000 0.872 208 G HN 1.549 nan 8.290 nan 0.000 0.566 209 V N 0.894 120.683 119.914 -0.210 0.000 2.960 209 V HA 0.800 4.920 4.120 0.000 0.000 0.315 209 V C -0.658 175.353 176.094 -0.138 0.000 1.087 209 V CA -0.865 61.357 62.300 -0.130 0.000 0.982 209 V CB 1.956 33.701 31.823 -0.129 0.000 1.039 209 V HN 0.820 nan 8.190 nan 0.000 0.437 210 E N 4.065 124.234 120.200 -0.052 0.000 2.114 210 E HA 0.360 4.710 4.350 0.000 0.000 0.266 210 E C -0.983 175.593 176.600 -0.040 0.000 0.896 210 E CA -0.487 55.902 56.400 -0.018 0.000 0.750 210 E CB 1.397 31.114 29.700 0.028 0.000 1.121 210 E HN 0.454 nan 8.360 nan 0.000 0.413 211 K N 1.659 122.029 120.400 -0.051 0.000 2.263 211 K HA 0.434 4.754 4.320 0.000 0.000 0.282 211 K C -0.099 176.482 176.600 -0.032 0.000 1.089 211 K CA -0.393 55.858 56.287 -0.059 0.000 0.907 211 K CB 1.404 33.856 32.500 -0.080 0.000 1.148 211 K HN 0.398 nan 8.250 nan 0.000 0.470 212 A N 4.590 127.392 122.820 -0.030 0.000 2.340 212 A HA 0.502 4.822 4.320 0.000 0.000 0.268 212 A C -0.091 177.484 177.584 -0.016 0.000 1.100 212 A CA -0.545 51.484 52.037 -0.013 0.000 0.803 212 A CB 0.362 19.356 19.000 -0.010 0.000 1.043 212 A HN 0.689 nan 8.150 nan 0.000 0.488 213 L N 1.712 122.936 121.223 0.003 0.000 2.334 213 L HA 0.482 4.822 4.340 0.000 0.000 0.273 213 L C 0.938 177.822 176.870 0.024 0.000 1.013 213 L CA -0.729 54.117 54.840 0.010 0.000 0.816 213 L CB 1.930 44.006 42.059 0.027 0.000 1.278 213 L HN 0.891 nan 8.230 nan 0.000 0.431 214 S N 1.155 116.876 115.700 0.035 0.000 2.596 214 S HA 0.221 4.691 4.470 0.000 0.000 0.260 214 S C 1.148 175.783 174.600 0.057 0.000 1.336 214 S CA -0.562 57.667 58.200 0.049 0.000 0.993 214 S CB 0.652 63.894 63.200 0.070 0.000 0.923 214 S HN 0.598 nan 8.310 nan 0.000 0.567 215 L N 1.264 122.519 121.223 0.054 0.000 2.042 215 L HA -0.029 4.311 4.340 0.000 0.000 0.210 215 L C 2.902 179.812 176.870 0.067 0.000 1.076 215 L CA 1.673 56.544 54.840 0.052 0.000 0.749 215 L CB -1.364 40.721 42.059 0.043 0.000 0.893 215 L HN 0.997 nan 8.230 nan 0.000 0.432 216 G N -0.671 108.178 108.800 0.082 0.000 2.418 216 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 216 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 216 G C 1.548 176.527 174.900 0.130 0.000 1.158 216 G CA 0.915 46.076 45.100 0.101 0.000 0.771 216 G HN 0.220 nan 8.290 nan 0.000 0.545 217 V N 1.772 121.770 119.914 0.140 0.000 2.548 217 V HA -0.152 3.968 4.120 0.000 0.000 0.249 217 V C 3.302 179.464 176.094 0.113 0.000 1.055 217 V CA 2.271 64.657 62.300 0.144 0.000 1.065 217 V CB -0.823 31.061 31.823 0.100 0.000 0.681 217 V HN 0.660 nan 8.190 nan 0.000 0.462 218 T N -1.445 113.162 114.554 0.087 0.000 2.746 218 T HA -0.276 4.074 4.350 0.000 0.000 0.267 218 T C 1.875 176.626 174.700 0.085 0.000 1.039 218 T CA 1.674 63.820 62.100 0.077 0.000 1.142 218 T CB -0.297 68.605 68.868 0.057 0.000 0.866 218 T HN 0.339 nan 8.240 nan 0.000 0.444 219 K N 0.948 121.397 120.400 0.083 0.000 2.032 219 K HA 0.083 4.403 4.320 0.000 0.000 0.209 219 K C 2.277 178.938 176.600 0.102 0.000 1.048 219 K CA 1.460 57.795 56.287 0.079 0.000 0.927 219 K CB -0.592 31.950 32.500 0.070 0.000 0.712 219 K HN 0.382 nan 8.250 nan 0.000 0.441 220 L N -0.036 121.263 121.223 0.125 0.000 2.083 220 L HA -0.191 4.149 4.340 0.000 0.000 0.209 220 L C 2.144 179.127 176.870 0.189 0.000 1.083 220 L CA 0.816 55.748 54.840 0.153 0.000 0.752 220 L CB -0.478 41.688 42.059 0.178 0.000 0.899 220 L HN 0.017 nan 8.230 nan 0.000 0.433 221 V N -0.463 119.556 119.914 0.177 0.000 2.453 221 V HA -0.204 3.916 4.120 0.000 0.000 0.247 221 V C 2.344 178.552 176.094 0.189 0.000 1.048 221 V CA 1.456 63.880 62.300 0.208 0.000 1.049 221 V CB -0.351 31.567 31.823 0.158 0.000 0.672 221 V HN 0.408 nan 8.190 nan 0.000 0.457 222 E N 0.101 120.374 120.200 0.122 0.000 2.031 222 E HA -0.244 4.106 4.350 0.000 0.000 0.193 222 E C 2.464 179.108 176.600 0.072 0.000 0.994 222 E CA 1.303 57.747 56.400 0.073 0.000 0.800 222 E CB -0.206 29.526 29.700 0.052 0.000 0.752 222 E HN 0.381 nan 8.360 nan 0.000 0.447 223 R N 0.413 120.975 120.500 0.103 0.000 2.139 223 R HA -0.186 4.154 4.340 0.000 0.000 0.243 223 R C 2.203 178.585 176.300 0.136 0.000 1.145 223 R CA 1.627 57.788 56.100 0.100 0.000 0.976 223 R CB -0.297 30.073 30.300 0.116 0.000 0.866 223 R HN 0.470 nan 8.270 nan 0.000 0.449 224 W N 0.918 122.233 121.300 0.024 0.000 2.407 224 W HA -0.165 4.495 4.660 0.000 0.000 0.305 224 W C 1.469 177.975 176.519 -0.021 0.000 1.196 224 W CA 0.937 58.292 57.345 0.017 0.000 1.311 224 W CB -0.361 29.117 29.460 0.030 0.000 1.135 224 W HN 0.041 nan 8.180 nan 0.000 0.514 225 I N 1.804 122.193 120.570 -0.301 0.000 2.151 225 I HA -0.398 3.772 4.170 0.000 0.000 0.243 225 I C 2.964 178.863 176.117 -0.362 0.000 1.080 225 I CA 2.100 63.135 61.300 -0.443 0.000 1.339 225 I CB -0.924 36.974 38.000 -0.170 0.000 1.039 225 I HN 0.045 nan 8.210 nan 0.000 0.409 226 S N 0.763 116.346 115.700 -0.196 0.000 2.359 226 S HA -0.141 4.329 4.470 0.000 0.000 0.224 226 S C 1.937 176.436 174.600 -0.168 0.000 1.035 226 S CA 1.771 59.885 58.200 -0.142 0.000 1.018 226 S CB -0.559 62.601 63.200 -0.066 0.000 0.876 226 S HN 0.247 nan 8.310 nan 0.000 0.448 227 V N 2.305 122.117 119.914 -0.171 0.000 3.217 227 V HA 0.029 4.149 4.120 0.000 0.000 0.264 227 V C 2.703 178.638 176.094 -0.266 0.000 1.135 227 V CA 1.360 63.574 62.300 -0.143 0.000 1.142 227 V CB -0.508 31.298 31.823 -0.029 0.000 0.754 227 V HN 0.811 nan 8.190 nan 0.000 0.484 228 S N -0.272 115.103 115.700 -0.542 0.000 2.460 228 S HA 0.318 4.788 4.470 0.000 0.000 0.226 228 S C 1.766 176.110 174.600 -0.426 0.000 1.057 228 S CA 0.875 58.651 58.200 -0.706 0.000 0.948 228 S CB 0.584 62.766 63.200 -1.697 0.000 0.822 228 S HN 1.123 nan 8.310 nan 0.000 0.512 229 G N 1.008 109.579 108.800 -0.381 0.000 2.132 229 G HA2 -0.295 3.665 3.960 0.000 0.000 0.234 229 G HA3 -0.295 3.665 3.960 0.000 0.000 0.234 229 G C 0.826 175.602 174.900 -0.207 0.000 0.989 229 G CA 0.590 45.550 45.100 -0.233 0.000 0.676 229 G HN 1.418 nan 8.290 nan 0.000 0.522 230 V N -2.279 117.470 119.914 -0.274 0.000 2.720 230 V HA 0.258 4.378 4.120 0.000 0.000 0.256 230 V C 2.757 178.779 176.094 -0.120 0.000 1.082 230 V CA 2.130 64.330 62.300 -0.166 0.000 1.101 230 V CB -0.871 30.864 31.823 -0.148 0.000 0.693 230 V HN 1.450 nan 8.190 nan 0.000 0.479 231 A N 0.203 122.940 122.820 -0.138 0.000 2.172 231 A HA -0.145 4.175 4.320 0.000 0.000 0.216 231 A C 1.795 179.333 177.584 -0.078 0.000 1.154 231 A CA 1.384 53.363 52.037 -0.097 0.000 0.701 231 A CB -0.735 18.207 19.000 -0.097 0.000 0.789 231 A HN 0.536 nan 8.150 nan 0.000 0.465 232 D N 0.102 120.452 120.400 -0.082 0.000 2.228 232 D HA -0.094 4.546 4.640 0.000 0.000 0.203 232 D C 0.043 176.311 176.300 -0.054 0.000 0.988 232 D CA 1.537 55.499 54.000 -0.064 0.000 0.864 232 D CB 0.057 40.820 40.800 -0.062 0.000 0.928 232 D HN 0.515 nan 8.370 nan 0.000 0.469 233 D N -1.952 118.414 120.400 -0.056 0.000 2.763 233 D HA 0.099 4.739 4.640 0.000 0.000 0.235 233 D C -2.103 174.161 176.300 -0.060 0.000 1.334 233 D CA -1.708 52.260 54.000 -0.054 0.000 0.950 233 D CB 1.987 42.757 40.800 -0.051 0.000 1.433 233 D HN -0.212 nan 8.370 nan 0.000 0.580 234 P HA -0.131 nan 4.420 nan 0.000 0.218 234 P C 0.558 177.814 177.300 -0.073 0.000 1.146 234 P CA 0.778 63.845 63.100 -0.055 0.000 0.813 234 P CB 0.349 32.020 31.700 -0.047 0.000 0.778 235 N N -0.242 118.404 118.700 -0.090 0.000 2.434 235 N HA 0.016 4.756 4.740 0.000 0.000 0.196 235 N C 0.235 175.620 175.510 -0.208 0.000 1.183 235 N CA 0.174 53.142 53.050 -0.137 0.000 0.849 235 N CB -0.265 38.152 38.487 -0.117 0.000 0.992 235 N HN 0.138 nan 8.380 nan 0.000 0.460 236 N N 0.490 119.102 118.700 -0.147 0.000 2.518 236 N HA 0.095 4.835 4.740 0.000 0.000 0.283 236 N C -0.576 174.869 175.510 -0.108 0.000 1.119 236 N CA -0.138 52.837 53.050 -0.125 0.000 0.983 236 N CB 0.451 38.909 38.487 -0.048 0.000 1.139 236 N HN -0.018 nan 8.380 nan 0.000 0.465 237 Y N 1.578 121.911 120.300 0.055 0.000 2.425 237 Y HA -0.020 4.530 4.550 0.000 0.000 0.331 237 Y C 1.518 177.468 175.900 0.083 0.000 1.157 237 Y CA -0.183 57.967 58.100 0.083 0.000 1.372 237 Y CB 0.558 39.084 38.460 0.110 0.000 1.253 237 Y HN 0.452 nan 8.280 nan 0.000 0.536 238 L N 2.949 124.303 121.223 0.218 0.000 2.081 238 L HA -0.108 4.232 4.340 0.000 0.000 0.212 238 L C -0.142 176.713 176.870 -0.024 0.000 1.080 238 L CA 1.727 56.588 54.840 0.036 0.000 0.754 238 L CB -0.434 41.575 42.059 -0.084 0.000 0.893 238 L HN 0.387 nan 8.230 nan 0.000 0.433 239 F N -0.690 119.455 119.950 0.325 0.000 2.450 239 F HA 0.502 5.029 4.527 0.000 0.000 0.332 239 F C 0.583 176.515 175.800 0.221 0.000 1.093 239 F CA -0.595 57.537 58.000 0.220 0.000 1.003 239 F CB 1.006 39.992 39.000 -0.024 0.000 1.151 239 F HN 0.129 nan 8.300 nan 0.000 0.474 240 C N 0.597 120.163 119.300 0.444 0.000 3.335 240 C HA 0.831 5.291 4.460 0.000 0.000 0.356 240 C C -0.482 174.648 174.990 0.233 0.000 1.570 240 C CA -1.695 57.506 59.018 0.304 0.000 1.271 240 C CB 1.722 29.646 27.740 0.306 0.000 1.873 240 C HN 0.919 nan 8.230 nan 0.000 0.439 241 R N 0.441 121.038 120.500 0.163 0.000 2.649 241 R HA 0.733 5.073 4.340 0.000 0.000 0.270 241 R C -1.222 175.177 176.300 0.165 0.000 1.105 241 R CA -0.522 55.648 56.100 0.116 0.000 1.193 241 R CB 0.197 30.542 30.300 0.074 0.000 1.120 241 R HN 0.530 nan 8.270 nan 0.000 0.561 242 V N 1.622 121.611 119.914 0.126 0.000 2.498 242 V HA 0.249 4.369 4.120 0.000 0.000 0.283 242 V C -0.069 176.076 176.094 0.086 0.000 1.015 242 V CA -0.739 61.645 62.300 0.140 0.000 0.867 242 V CB 1.295 33.225 31.823 0.179 0.000 1.025 242 V HN 0.632 nan 8.190 nan 0.000 0.441 243 R N 2.272 122.815 120.500 0.072 0.000 2.863 243 R HA 0.126 4.466 4.340 0.000 0.000 0.273 243 R C 1.677 178.005 176.300 0.047 0.000 1.057 243 R CA 0.131 56.261 56.100 0.051 0.000 1.191 243 R CB 0.530 30.855 30.300 0.043 0.000 1.104 243 R HN 0.792 nan 8.270 nan 0.000 0.519 244 K N 0.797 121.219 120.400 0.037 0.000 2.218 244 K HA -0.214 4.106 4.320 0.000 0.000 0.205 244 K C 0.890 177.511 176.600 0.035 0.000 1.046 244 K CA 1.991 58.298 56.287 0.034 0.000 0.933 244 K CB -0.287 32.229 32.500 0.027 0.000 0.728 244 K HN 0.554 nan 8.250 nan 0.000 0.454 245 N N 0.413 119.134 118.700 0.034 0.000 2.383 245 N HA 0.014 4.754 4.740 0.000 0.000 0.192 245 N C 0.950 176.482 175.510 0.037 0.000 1.141 245 N CA 0.795 53.864 53.050 0.031 0.000 0.851 245 N CB 0.464 38.966 38.487 0.026 0.000 0.976 245 N HN 0.493 nan 8.380 nan 0.000 0.465 246 G N -0.447 108.382 108.800 0.049 0.000 2.157 246 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 246 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 246 G C -0.396 174.542 174.900 0.063 0.000 0.979 246 G CA 0.235 45.372 45.100 0.062 0.000 0.650 246 G HN 0.290 nan 8.290 nan 0.000 0.529 247 V N 1.438 121.384 119.914 0.053 0.000 2.364 247 V HA 0.707 4.827 4.120 0.000 0.000 0.272 247 V C 0.990 177.122 176.094 0.063 0.000 1.036 247 V CA -0.375 61.951 62.300 0.043 0.000 0.880 247 V CB 1.065 32.904 31.823 0.027 0.000 0.991 247 V HN 1.061 nan 8.190 nan 0.000 0.460 248 A N 4.317 127.173 122.820 0.061 0.000 2.462 248 A HA 0.632 4.952 4.320 0.000 0.000 0.243 248 A C 0.674 178.298 177.584 0.065 0.000 1.076 248 A CA 0.264 52.361 52.037 0.100 0.000 0.773 248 A CB 0.383 19.393 19.000 0.017 0.000 1.010 248 A HN 1.389 nan 8.150 nan 0.000 0.493 249 A N 4.823 127.704 122.820 0.101 0.000 2.937 249 A HA 0.622 4.942 4.320 0.000 0.000 0.338 249 A C -2.385 175.254 177.584 0.091 0.000 1.273 249 A CA -1.487 50.594 52.037 0.075 0.000 0.937 249 A CB -0.416 18.627 19.000 0.072 0.000 1.133 249 A HN 0.635 nan 8.150 nan 0.000 0.491 250 P HA 0.263 nan 4.420 nan 0.000 0.271 250 P C 0.088 177.439 177.300 0.085 0.000 1.233 250 P CA 0.227 63.372 63.100 0.075 0.000 0.795 250 P CB 0.612 32.319 31.700 0.012 0.000 0.936 251 S N -1.135 114.630 115.700 0.108 0.000 2.578 251 S HA 0.532 5.002 4.470 0.000 0.000 0.285 251 S C -0.430 174.229 174.600 0.098 0.000 1.126 251 S CA -0.018 58.248 58.200 0.110 0.000 0.878 251 S CB 0.405 63.696 63.200 0.152 0.000 1.091 251 S HN 0.377 nan 8.310 nan 0.000 0.450 252 A N 2.154 124.980 122.820 0.009 0.000 2.390 252 A HA 0.351 4.671 4.320 0.000 0.000 0.232 252 A C 1.400 178.935 177.584 -0.083 0.000 1.233 252 A CA 0.977 52.928 52.037 -0.143 0.000 0.907 252 A CB -0.306 18.618 19.000 -0.126 0.000 0.967 252 A HN 1.167 nan 8.150 nan 0.000 0.512 253 T N -4.521 110.093 114.554 0.101 0.000 2.954 253 T HA 0.273 4.623 4.350 0.000 0.000 0.252 253 T C 0.435 175.301 174.700 0.277 0.000 0.983 253 T CA 0.488 62.684 62.100 0.159 0.000 0.941 253 T CB 0.142 69.059 68.868 0.082 0.000 1.141 253 T HN 0.067 nan 8.240 nan 0.000 0.500 254 S N 2.078 117.960 115.700 0.304 0.000 2.519 254 S HA 0.541 5.011 4.470 0.000 0.000 0.309 254 S C -0.830 173.858 174.600 0.147 0.000 1.100 254 S CA -0.971 57.343 58.200 0.190 0.000 1.059 254 S CB 1.891 65.156 63.200 0.108 0.000 1.008 254 S HN 0.541 nan 8.310 nan 0.000 0.478 255 Q N 1.222 120.905 119.800 -0.194 0.000 2.193 255 Q HA 0.577 4.917 4.340 0.000 0.000 0.246 255 Q C -0.749 175.162 176.000 -0.150 0.000 0.959 255 Q CA -1.153 54.386 55.803 -0.440 0.000 0.904 255 Q CB 0.836 29.049 28.738 -0.875 0.000 1.238 255 Q HN 0.458 nan 8.270 nan 0.000 0.469 256 L N 2.063 123.234 121.223 -0.087 0.000 2.462 256 L HA 0.070 4.410 4.340 0.000 0.000 0.272 256 L C -0.062 176.750 176.870 -0.096 0.000 1.166 256 L CA 0.601 55.408 54.840 -0.055 0.000 0.880 256 L CB 0.632 42.667 42.059 -0.040 0.000 1.142 256 L HN 0.824 nan 8.230 nan 0.000 0.473 257 S N 2.099 117.755 115.700 -0.073 0.000 2.563 257 S HA 0.010 4.480 4.470 0.000 0.000 0.284 257 S C 1.414 175.972 174.600 -0.071 0.000 1.331 257 S CA 0.136 58.300 58.200 -0.059 0.000 1.047 257 S CB 0.426 63.606 63.200 -0.032 0.000 0.859 257 S HN 0.860 nan 8.310 nan 0.000 0.514 258 T N 0.552 115.085 114.554 -0.035 0.000 2.915 258 T HA -0.130 4.220 4.350 0.000 0.000 0.269 258 T C 1.709 176.400 174.700 -0.015 0.000 1.071 258 T CA 1.041 63.131 62.100 -0.018 0.000 1.132 258 T CB -0.384 68.502 68.868 0.031 0.000 0.878 258 T HN 0.684 nan 8.240 nan 0.000 0.479 259 R N 1.985 122.479 120.500 -0.010 0.000 2.120 259 R HA 0.208 4.548 4.340 0.000 0.000 0.234 259 R C 2.442 178.725 176.300 -0.029 0.000 1.123 259 R CA 1.457 57.554 56.100 -0.005 0.000 0.975 259 R CB -1.038 29.262 30.300 0.001 0.000 0.866 259 R HN 0.494 nan 8.270 nan 0.000 0.446 260 A N 0.300 123.079 122.820 -0.068 0.000 1.897 260 A HA 0.005 4.325 4.320 0.000 0.000 0.215 260 A C 2.151 179.616 177.584 -0.199 0.000 1.181 260 A CA 1.084 53.054 52.037 -0.112 0.000 0.620 260 A CB -0.491 18.435 19.000 -0.124 0.000 0.821 260 A HN 0.327 nan 8.150 nan 0.000 0.443 261 L N -0.453 120.606 121.223 -0.273 0.000 2.127 261 L HA -0.219 4.121 4.340 0.000 0.000 0.211 261 L C 2.459 179.251 176.870 -0.130 0.000 1.089 261 L CA 1.591 56.135 54.840 -0.493 0.000 0.757 261 L CB -0.653 41.157 42.059 -0.415 0.000 0.899 261 L HN 0.524 nan 8.230 nan 0.000 0.434 262 E N -0.088 120.133 120.200 0.035 0.000 2.107 262 E HA -0.124 4.226 4.350 0.000 0.000 0.191 262 E C 2.211 178.908 176.600 0.162 0.000 0.982 262 E CA 0.881 57.387 56.400 0.177 0.000 0.809 262 E CB -0.194 29.570 29.700 0.108 0.000 0.756 262 E HN 0.531 nan 8.360 nan 0.000 0.459 263 G N 1.049 109.878 108.800 0.048 0.000 2.443 263 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 263 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 263 G C 1.542 176.471 174.900 0.048 0.000 1.131 263 G CA 0.291 45.419 45.100 0.046 0.000 0.775 263 G HN 0.109 nan 8.290 nan 0.000 0.547 264 I N -0.478 120.070 120.570 -0.038 0.000 2.202 264 I HA -0.068 4.102 4.170 0.000 0.000 0.242 264 I C 2.368 178.535 176.117 0.083 0.000 1.091 264 I CA 0.743 61.994 61.300 -0.080 0.000 1.368 264 I CB -0.251 37.535 38.000 -0.356 0.000 1.058 264 I HN 0.043 nan 8.210 nan 0.000 0.410 265 F N 1.147 121.186 119.950 0.148 0.000 2.095 265 F HA -0.235 4.292 4.527 0.000 0.000 0.298 265 F C 2.676 178.696 175.800 0.367 0.000 1.104 265 F CA 1.755 59.897 58.000 0.236 0.000 1.232 265 F CB -0.478 38.646 39.000 0.208 0.000 0.987 265 F HN 0.109 nan 8.300 nan 0.000 0.475 266 E N 0.018 120.483 120.200 0.441 0.000 2.106 266 E HA -0.180 4.170 4.350 0.000 0.000 0.192 266 E C 2.269 179.047 176.600 0.297 0.000 0.984 266 E CA 0.993 57.587 56.400 0.322 0.000 0.806 266 E CB -0.135 29.677 29.700 0.186 0.000 0.750 266 E HN 0.329 nan 8.360 nan 0.000 0.458 267 A N 0.251 123.212 122.820 0.235 0.000 1.968 267 A HA -0.093 4.228 4.320 0.000 0.000 0.217 267 A C 2.298 180.025 177.584 0.238 0.000 1.169 267 A CA 1.635 53.783 52.037 0.184 0.000 0.638 267 A CB -0.588 18.478 19.000 0.111 0.000 0.812 267 A HN 0.279 nan 8.150 nan 0.000 0.446 268 T N -1.204 113.545 114.554 0.326 0.000 2.777 268 T HA -0.146 4.204 4.350 0.000 0.000 0.266 268 T C 1.912 176.945 174.700 0.554 0.000 1.040 268 T CA 1.337 63.680 62.100 0.405 0.000 1.141 268 T CB -0.483 68.638 68.868 0.423 0.000 0.868 268 T HN 0.649 nan 8.240 nan 0.000 0.444 269 H N 1.494 120.904 119.070 0.567 0.000 2.353 269 H HA 0.020 4.576 4.556 0.000 0.000 0.300 269 H C 2.584 178.017 175.328 0.175 0.000 1.090 269 H CA 1.588 57.749 56.048 0.188 0.000 1.327 269 H CB -0.082 29.630 29.762 -0.084 0.000 1.383 269 H HN 0.220 nan 8.280 nan 0.000 0.508 270 R N 0.434 121.104 120.500 0.283 0.000 2.120 270 R HA -0.091 4.249 4.340 0.000 0.000 0.234 270 R C 2.637 178.993 176.300 0.094 0.000 1.123 270 R CA 0.702 56.909 56.100 0.179 0.000 0.975 270 R CB -0.176 30.218 30.300 0.156 0.000 0.866 270 R HN 0.304 nan 8.270 nan 0.000 0.446 271 L N 0.852 122.137 121.223 0.103 0.000 1.970 271 L HA -0.214 4.126 4.340 0.000 0.000 0.212 271 L C 2.096 178.934 176.870 -0.052 0.000 1.071 271 L CA 1.834 56.703 54.840 0.048 0.000 0.751 271 L CB -0.446 41.669 42.059 0.093 0.000 0.889 271 L HN 0.301 nan 8.230 nan 0.000 0.432 272 I N -1.250 119.232 120.570 -0.146 0.000 2.439 272 I HA -0.252 3.918 4.170 0.000 0.000 0.251 272 I C 1.475 177.165 176.117 -0.712 0.000 1.139 272 I CA 1.322 62.329 61.300 -0.488 0.000 1.438 272 I CB -0.614 36.924 38.000 -0.770 0.000 1.085 272 I HN 0.329 nan 8.210 nan 0.000 0.427 273 Y N 0.521 120.692 120.300 -0.214 0.000 2.626 273 Y HA 0.526 5.076 4.550 0.000 0.000 0.248 273 Y C 1.278 177.125 175.900 -0.089 0.000 1.147 273 Y CA 0.017 58.002 58.100 -0.191 0.000 1.219 273 Y CB 0.036 38.294 38.460 -0.338 0.000 1.279 273 Y HN 0.189 nan 8.280 nan 0.000 0.541 274 G N 1.374 110.216 108.800 0.070 0.000 2.782 274 G HA2 0.006 3.966 3.960 0.000 0.000 0.228 274 G HA3 0.006 3.966 3.960 0.000 0.000 0.228 274 G C -0.054 174.903 174.900 0.095 0.000 1.372 274 G CA -0.790 44.352 45.100 0.069 0.000 0.862 274 G HN 0.692 nan 8.290 nan 0.000 0.547 275 A N 0.145 123.007 122.820 0.069 0.000 2.540 275 A HA 0.505 4.825 4.320 0.000 0.000 0.239 275 A C 0.959 178.580 177.584 0.062 0.000 1.061 275 A CA 1.457 53.532 52.037 0.064 0.000 0.758 275 A CB 0.094 19.119 19.000 0.042 0.000 0.991 275 A HN 1.009 nan 8.150 nan 0.000 0.502 276 K N 0.926 121.360 120.400 0.056 0.000 2.455 276 K HA -0.018 4.302 4.320 0.000 0.000 0.269 276 K C 0.413 177.021 176.600 0.012 0.000 0.972 276 K CA 0.142 56.447 56.287 0.029 0.000 0.938 276 K CB 0.276 32.779 32.500 0.005 0.000 0.931 276 K HN 0.872 nan 8.250 nan 0.000 0.507 277 D N 0.772 121.170 120.400 -0.003 0.000 2.346 277 D HA -0.078 4.562 4.640 0.000 0.000 0.236 277 D C -0.193 176.101 176.300 -0.010 0.000 1.259 277 D CA 0.255 54.250 54.000 -0.008 0.000 0.898 277 D CB 0.605 41.394 40.800 -0.019 0.000 1.178 277 D HN 0.497 nan 8.370 nan 0.000 0.457 278 D N -1.441 118.953 120.400 -0.009 0.000 2.463 278 D HA 0.068 4.708 4.640 0.000 0.000 0.224 278 D C 1.078 177.369 176.300 -0.016 0.000 1.174 278 D CA -0.099 53.894 54.000 -0.010 0.000 0.829 278 D CB 0.065 40.861 40.800 -0.006 0.000 0.993 278 D HN 0.171 nan 8.370 nan 0.000 0.497 279 S N -0.281 115.407 115.700 -0.020 0.000 2.461 279 S HA 0.162 4.632 4.470 0.000 0.000 0.228 279 S C 2.115 176.697 174.600 -0.030 0.000 1.005 279 S CA 0.313 58.499 58.200 -0.023 0.000 0.942 279 S CB -0.516 62.669 63.200 -0.024 0.000 0.776 279 S HN 0.522 nan 8.310 nan 0.000 0.514 280 G N 0.404 109.184 108.800 -0.034 0.000 2.184 280 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 280 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 280 G C 0.046 174.911 174.900 -0.058 0.000 0.975 280 G CA 0.292 45.367 45.100 -0.042 0.000 0.642 280 G HN 0.527 nan 8.290 nan 0.000 0.536 281 Q N 0.025 119.790 119.800 -0.058 0.000 2.382 281 Q HA 0.461 4.801 4.340 0.000 0.000 0.229 281 Q C 1.024 176.956 176.000 -0.112 0.000 1.006 281 Q CA -0.100 55.658 55.803 -0.074 0.000 0.916 281 Q CB 0.548 29.257 28.738 -0.048 0.000 1.235 281 Q HN 0.550 nan 8.270 nan 0.000 0.512 282 R N 0.465 120.860 120.500 -0.176 0.000 2.500 282 R HA 0.204 4.544 4.340 0.000 0.000 0.277 282 R C -0.596 175.566 176.300 -0.229 0.000 1.026 282 R CA -0.438 55.454 56.100 -0.347 0.000 1.058 282 R CB 0.534 30.439 30.300 -0.659 0.000 1.078 282 R HN 0.527 nan 8.270 nan 0.000 0.509 283 Y N -0.630 119.629 120.300 -0.069 0.000 4.134 283 Y HA -0.203 4.347 4.550 0.000 0.000 0.234 283 Y C 0.735 176.555 175.900 -0.132 0.000 1.200 283 Y CA -0.080 57.971 58.100 -0.083 0.000 1.958 283 Y CB -2.344 36.082 38.460 -0.057 0.000 1.605 283 Y HN 0.612 nan 8.280 nan 0.000 0.690 284 L N -1.241 119.955 121.223 -0.045 0.000 2.509 284 L HA 0.415 4.755 4.340 0.000 0.000 0.222 284 L C 1.343 178.000 176.870 -0.355 0.000 1.123 284 L CA 0.842 55.602 54.840 -0.132 0.000 0.856 284 L CB 0.090 42.091 42.059 -0.096 0.000 0.985 284 L HN 0.391 nan 8.230 nan 0.000 0.456 285 A N -1.994 120.582 122.820 -0.407 0.000 2.566 285 A HA 0.498 4.818 4.320 0.000 0.000 0.292 285 A C -1.471 175.904 177.584 -0.349 0.000 1.112 285 A CA -0.625 50.883 52.037 -0.881 0.000 0.707 285 A CB 0.684 19.412 19.000 -0.455 0.000 1.302 285 A HN -0.004 nan 8.150 nan 0.000 0.409 286 W N 1.537 122.710 121.300 -0.213 0.000 2.209 286 W HA 0.388 5.048 4.660 0.000 0.000 0.344 286 W C 0.860 177.385 176.519 0.009 0.000 1.285 286 W CA 0.737 58.103 57.345 0.035 0.000 1.267 286 W CB 0.451 30.105 29.460 0.324 0.000 1.167 286 W HN 0.941 nan 8.180 nan 0.000 0.574 287 S N -0.233 115.518 115.700 0.084 0.000 2.732 287 S HA 0.625 5.095 4.470 0.000 0.000 0.293 287 S C 0.955 175.357 174.600 -0.329 0.000 1.159 287 S CA -0.301 57.913 58.200 0.024 0.000 0.847 287 S CB 1.311 64.601 63.200 0.151 0.000 1.169 287 S HN 0.571 nan 8.310 nan 0.000 0.501 288 G N 0.022 108.804 108.800 -0.030 0.000 2.550 288 G HA2 -0.252 3.708 3.960 0.000 0.000 0.222 288 G HA3 -0.252 3.708 3.960 0.000 0.000 0.222 288 G C 0.967 175.851 174.900 -0.027 0.000 1.113 288 G CA 1.426 46.560 45.100 0.055 0.000 0.748 288 G HN 0.837 nan 8.290 nan 0.000 0.585 289 H N -0.545 118.411 119.070 -0.190 0.000 2.551 289 H HA 0.331 4.887 4.556 0.000 0.000 0.271 289 H C 2.621 177.841 175.328 -0.180 0.000 0.984 289 H CA 0.349 56.331 56.048 -0.111 0.000 1.164 289 H CB 0.365 30.135 29.762 0.013 0.000 1.437 289 H HN 0.249 nan 8.280 nan 0.000 0.550 290 S N 0.042 115.545 115.700 -0.329 0.000 2.374 290 S HA -0.251 4.219 4.470 0.000 0.000 0.227 290 S C 2.332 176.886 174.600 -0.077 0.000 1.037 290 S CA 1.281 59.342 58.200 -0.232 0.000 1.024 290 S CB -0.236 62.759 63.200 -0.343 0.000 0.861 290 S HN 0.614 nan 8.310 nan 0.000 0.456 291 A N 1.056 123.790 122.820 -0.143 0.000 2.016 291 A HA 0.051 4.371 4.320 0.000 0.000 0.217 291 A C 2.019 179.622 177.584 0.032 0.000 1.162 291 A CA 1.143 53.274 52.037 0.157 0.000 0.662 291 A CB -0.379 18.736 19.000 0.191 0.000 0.812 291 A HN 0.433 nan 8.150 nan 0.000 0.450 292 R N 0.061 120.507 120.500 -0.090 0.000 2.061 292 R HA -0.111 4.229 4.340 0.000 0.000 0.230 292 R C 2.177 178.500 176.300 0.040 0.000 1.140 292 R CA 2.044 58.060 56.100 -0.139 0.000 0.940 292 R CB -0.535 29.557 30.300 -0.347 0.000 0.839 292 R HN 0.449 nan 8.270 nan 0.000 0.429 293 V N -0.185 119.822 119.914 0.155 0.000 2.427 293 V HA -0.011 4.109 4.120 0.000 0.000 0.248 293 V C 1.965 178.154 176.094 0.159 0.000 1.051 293 V CA 2.252 64.713 62.300 0.267 0.000 1.048 293 V CB -1.032 30.907 31.823 0.192 0.000 0.666 293 V HN 0.480 nan 8.190 nan 0.000 0.456 294 G N -0.365 108.521 108.800 0.143 0.000 2.422 294 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 294 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 294 G C 1.745 176.741 174.900 0.161 0.000 1.146 294 G CA 1.110 46.312 45.100 0.171 0.000 0.769 294 G HN 0.938 nan 8.290 nan 0.000 0.547 295 A N 0.985 123.845 122.820 0.067 0.000 1.929 295 A HA 0.412 4.732 4.320 0.000 0.000 0.216 295 A C 2.776 180.327 177.584 -0.055 0.000 1.176 295 A CA 1.876 53.824 52.037 -0.148 0.000 0.628 295 A CB -0.624 18.046 19.000 -0.551 0.000 0.816 295 A HN 0.686 nan 8.150 nan 0.000 0.444 296 A N 0.352 123.188 122.820 0.027 0.000 1.902 296 A HA -0.176 4.144 4.320 0.000 0.000 0.217 296 A C 2.210 179.821 177.584 0.045 0.000 1.181 296 A CA 1.589 53.670 52.037 0.075 0.000 0.623 296 A CB -0.442 18.645 19.000 0.146 0.000 0.818 296 A HN 0.558 nan 8.150 nan 0.000 0.443 297 R N -0.373 120.163 120.500 0.061 0.000 2.148 297 R HA -0.068 4.272 4.340 0.000 0.000 0.227 297 R C 1.352 177.681 176.300 0.049 0.000 1.103 297 R CA 1.238 57.368 56.100 0.049 0.000 0.983 297 R CB -0.291 30.045 30.300 0.060 0.000 0.874 297 R HN 0.429 nan 8.270 nan 0.000 0.451 298 D N 0.499 120.938 120.400 0.065 0.000 2.149 298 D HA -0.085 4.555 4.640 0.000 0.000 0.201 298 D C 1.835 178.162 176.300 0.045 0.000 0.972 298 D CA 1.240 55.285 54.000 0.075 0.000 0.835 298 D CB 0.019 40.903 40.800 0.141 0.000 0.966 298 D HN 0.184 nan 8.370 nan 0.000 0.476 299 M N 0.396 120.009 119.600 0.022 0.000 2.132 299 M HA -0.070 4.410 4.480 0.000 0.000 0.263 299 M C 2.260 178.568 176.300 0.013 0.000 1.065 299 M CA 1.140 56.446 55.300 0.011 0.000 1.122 299 M CB -0.068 32.532 32.600 0.000 0.000 1.365 299 M HN -0.042 nan 8.290 nan 0.000 0.411 300 A N 0.644 123.470 122.820 0.011 0.000 1.851 300 A HA -0.181 4.139 4.320 0.000 0.000 0.216 300 A C 2.155 179.744 177.584 0.009 0.000 1.195 300 A CA 1.554 53.593 52.037 0.003 0.000 0.622 300 A CB -0.656 18.342 19.000 -0.003 0.000 0.831 300 A HN 0.331 nan 8.150 nan 0.000 0.444 301 R N -0.375 120.135 120.500 0.016 0.000 2.119 301 R HA -0.178 4.162 4.340 0.000 0.000 0.246 301 R C 2.267 178.578 176.300 0.018 0.000 1.146 301 R CA 1.494 57.605 56.100 0.018 0.000 0.962 301 R CB -1.269 29.048 30.300 0.027 0.000 0.863 301 R HN 0.565 nan 8.270 nan 0.000 0.442 302 A N -0.213 122.620 122.820 0.022 0.000 2.172 302 A HA 0.081 4.401 4.320 0.000 0.000 0.216 302 A C 1.467 179.059 177.584 0.014 0.000 1.154 302 A CA 1.400 53.449 52.037 0.021 0.000 0.701 302 A CB -0.288 18.727 19.000 0.025 0.000 0.789 302 A HN 0.495 nan 8.150 nan 0.000 0.465 303 G N -1.881 106.925 108.800 0.010 0.000 2.132 303 G HA2 -0.163 3.797 3.960 0.000 0.000 0.228 303 G HA3 -0.163 3.797 3.960 0.000 0.000 0.228 303 G C 0.092 174.995 174.900 0.005 0.000 1.000 303 G CA 0.023 45.127 45.100 0.006 0.000 0.693 303 G HN 0.783 nan 8.290 nan 0.000 0.515 304 V N 1.781 121.699 119.914 0.006 0.000 2.637 304 V HA 0.487 4.607 4.120 0.000 0.000 0.296 304 V C 1.482 177.578 176.094 0.003 0.000 1.046 304 V CA 0.296 62.599 62.300 0.005 0.000 1.066 304 V CB 1.406 33.232 31.823 0.005 0.000 0.968 304 V HN 1.114 nan 8.190 nan 0.000 0.483 305 S N 5.847 121.549 115.700 0.004 0.000 2.568 305 S HA 0.150 4.620 4.470 0.000 0.000 0.282 305 S C 1.202 175.806 174.600 0.005 0.000 1.338 305 S CA -0.562 57.640 58.200 0.003 0.000 1.045 305 S CB 0.486 63.688 63.200 0.003 0.000 0.873 305 S HN 0.454 nan 8.310 nan 0.000 0.516 306 I N 2.850 123.421 120.570 0.001 0.000 2.208 306 I HA -0.065 4.105 4.170 0.000 0.000 0.245 306 I C -0.415 175.715 176.117 0.021 0.000 1.097 306 I CA 0.859 62.161 61.300 0.003 0.000 1.363 306 I CB -2.892 35.101 38.000 -0.010 0.000 1.051 306 I HN 0.592 nan 8.210 nan 0.000 0.413 307 P HA -0.161 nan 4.420 nan 0.000 0.219 307 P C 1.500 178.817 177.300 0.028 0.000 1.146 307 P CA 1.461 64.576 63.100 0.025 0.000 0.808 307 P CB -0.053 31.655 31.700 0.014 0.000 0.779 308 E N -0.322 119.891 120.200 0.022 0.000 2.046 308 E HA -0.054 4.296 4.350 0.000 0.000 0.190 308 E C 2.229 178.848 176.600 0.032 0.000 0.982 308 E CA 0.746 57.156 56.400 0.016 0.000 0.800 308 E CB -0.385 29.319 29.700 0.007 0.000 0.756 308 E HN 0.263 nan 8.360 nan 0.000 0.449 309 I N 0.775 121.378 120.570 0.054 0.000 2.286 309 I HA -0.288 3.882 4.170 0.000 0.000 0.248 309 I C 2.624 178.881 176.117 0.233 0.000 1.115 309 I CA 0.866 62.233 61.300 0.113 0.000 1.392 309 I CB -0.169 37.882 38.000 0.085 0.000 1.065 309 I HN 0.155 nan 8.210 nan 0.000 0.418 310 M N 0.537 120.252 119.600 0.191 0.000 2.065 310 M HA -0.316 4.164 4.480 0.000 0.000 0.259 310 M C 2.455 178.829 176.300 0.122 0.000 1.071 310 M CA 2.282 57.732 55.300 0.250 0.000 1.109 310 M CB -0.241 32.440 32.600 0.135 0.000 1.313 310 M HN 0.162 nan 8.290 nan 0.000 0.408 311 Q N 0.169 119.993 119.800 0.040 0.000 2.045 311 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 311 Q C 1.794 177.738 176.000 -0.094 0.000 0.991 311 Q CA 2.922 58.708 55.803 -0.028 0.000 0.851 311 Q CB -0.660 28.064 28.738 -0.023 0.000 0.911 311 Q HN 0.557 nan 8.270 nan 0.000 0.418 312 A N -0.079 122.694 122.820 -0.078 0.000 1.903 312 A HA -0.165 4.155 4.320 0.000 0.000 0.219 312 A C 2.251 179.645 177.584 -0.316 0.000 1.191 312 A CA 1.966 53.914 52.037 -0.148 0.000 0.638 312 A CB -1.495 17.451 19.000 -0.091 0.000 0.823 312 A HN 0.633 nan 8.150 nan 0.000 0.451 313 G N -2.609 105.904 108.800 -0.477 0.000 3.042 313 G HA2 0.394 4.354 3.960 0.000 0.000 0.212 313 G HA3 0.394 4.354 3.960 0.000 0.000 0.212 313 G C 1.109 175.289 174.900 -1.200 0.000 1.166 313 G CA 0.558 44.909 45.100 -1.248 0.000 0.767 313 G HN 1.719 nan 8.290 nan 0.000 0.546 314 G N -0.867 107.576 108.800 -0.595 0.000 2.176 314 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 314 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 314 G C 0.240 174.944 174.900 -0.327 0.000 1.024 314 G CA -0.062 44.796 45.100 -0.403 0.000 0.755 314 G HN 0.259 nan 8.290 nan 0.000 0.507 315 W N -0.085 121.159 121.300 -0.093 0.000 2.381 315 W HA 0.535 5.195 4.660 0.000 0.000 0.329 315 W C 1.429 177.923 176.519 -0.043 0.000 1.157 315 W CA 0.183 57.486 57.345 -0.069 0.000 1.240 315 W CB 1.053 30.461 29.460 -0.086 0.000 1.199 315 W HN 0.290 nan 8.180 nan 0.000 0.579 316 T N -1.895 112.785 114.554 0.210 0.000 2.990 316 T HA 0.005 4.355 4.350 0.000 0.000 0.249 316 T C 0.270 175.027 174.700 0.095 0.000 1.039 316 T CA 0.041 62.209 62.100 0.113 0.000 1.036 316 T CB 0.278 69.193 68.868 0.077 0.000 0.994 316 T HN 0.268 nan 8.240 nan 0.000 0.489 317 N N 0.199 118.964 118.700 0.108 0.000 2.459 317 N HA 0.402 5.142 4.740 0.000 0.000 0.288 317 N C 0.718 176.237 175.510 0.014 0.000 1.186 317 N CA -0.692 52.390 53.050 0.052 0.000 0.917 317 N CB 1.875 40.389 38.487 0.045 0.000 1.219 317 N HN -0.142 nan 8.380 nan 0.000 0.525 318 V N 1.315 121.219 119.914 -0.016 0.000 2.992 318 V HA 0.022 4.142 4.120 0.000 0.000 0.250 318 V C 2.004 178.042 176.094 -0.094 0.000 1.090 318 V CA 0.772 63.040 62.300 -0.053 0.000 1.101 318 V CB -1.068 30.734 31.823 -0.035 0.000 0.743 318 V HN 0.782 nan 8.190 nan 0.000 0.468 319 N N 0.829 119.488 118.700 -0.069 0.000 2.166 319 N HA -0.165 4.575 4.740 0.000 0.000 0.186 319 N C 1.832 177.274 175.510 -0.114 0.000 1.019 319 N CA 1.690 54.696 53.050 -0.074 0.000 0.856 319 N CB -0.001 38.462 38.487 -0.040 0.000 0.993 319 N HN 0.525 nan 8.380 nan 0.000 0.426 320 I N 0.293 120.779 120.570 -0.139 0.000 2.226 320 I HA -0.209 3.961 4.170 0.000 0.000 0.245 320 I C 2.345 178.223 176.117 -0.398 0.000 1.100 320 I CA 0.728 61.912 61.300 -0.195 0.000 1.374 320 I CB -0.632 37.250 38.000 -0.196 0.000 1.057 320 I HN -0.100 nan 8.210 nan 0.000 0.413 321 V N 0.961 120.517 119.914 -0.597 0.000 2.287 321 V HA -0.279 3.841 4.120 0.000 0.000 0.248 321 V C 2.632 178.535 176.094 -0.319 0.000 1.053 321 V CA 1.873 63.768 62.300 -0.675 0.000 1.027 321 V CB -0.562 30.987 31.823 -0.458 0.000 0.646 321 V HN 0.416 nan 8.190 nan 0.000 0.447 322 M N -0.392 119.086 119.600 -0.204 0.000 2.279 322 M HA -0.134 4.346 4.480 0.000 0.000 0.264 322 M C 1.997 178.229 176.300 -0.114 0.000 1.062 322 M CA 1.292 56.516 55.300 -0.126 0.000 1.099 322 M CB -1.618 30.925 32.600 -0.095 0.000 1.394 322 M HN 0.452 nan 8.290 nan 0.000 0.426 323 N N -0.441 118.182 118.700 -0.129 0.000 2.216 323 N HA -0.131 4.609 4.740 0.000 0.000 0.183 323 N C 1.537 176.940 175.510 -0.177 0.000 1.017 323 N CA 1.174 54.144 53.050 -0.134 0.000 0.861 323 N CB 0.034 38.448 38.487 -0.121 0.000 0.986 323 N HN 0.321 nan 8.380 nan 0.000 0.428 324 Y N 0.909 121.064 120.300 -0.243 0.000 2.457 324 Y HA 0.122 4.672 4.550 0.000 0.000 0.292 324 Y C 2.041 177.860 175.900 -0.135 0.000 1.125 324 Y CA 0.537 58.529 58.100 -0.180 0.000 1.254 324 Y CB 0.100 38.401 38.460 -0.265 0.000 1.012 324 Y HN 0.055 nan 8.280 nan 0.000 0.555 325 I N -0.517 120.034 120.570 -0.032 0.000 3.030 325 I HA -0.161 4.009 4.170 0.000 0.000 0.270 325 I C 2.472 178.560 176.117 -0.048 0.000 1.211 325 I CA 0.363 61.641 61.300 -0.036 0.000 1.479 325 I CB -0.278 37.689 38.000 -0.054 0.000 1.105 325 I HN 0.083 nan 8.210 nan 0.000 0.447 326 R N 1.867 122.324 120.500 -0.072 0.000 2.292 326 R HA -0.282 4.058 4.340 0.000 0.000 0.268 326 R C 0.721 176.988 176.300 -0.056 0.000 1.150 326 R CA 2.347 58.405 56.100 -0.071 0.000 0.993 326 R CB -0.587 29.656 30.300 -0.094 0.000 0.901 326 R HN 0.370 nan 8.270 nan 0.000 0.470 327 N N 0.345 119.013 118.700 -0.053 0.000 2.327 327 N HA 0.025 4.765 4.740 0.000 0.000 0.231 327 N C 0.238 175.734 175.510 -0.023 0.000 1.130 327 N CA 0.040 53.066 53.050 -0.040 0.000 0.845 327 N CB 0.666 39.125 38.487 -0.047 0.000 1.073 327 N HN 0.194 nan 8.380 nan 0.000 0.496 328 L N 0.431 121.642 121.223 -0.020 0.000 2.529 328 L HA 0.113 4.453 4.340 0.000 0.000 0.223 328 L C 0.453 177.316 176.870 -0.012 0.000 1.113 328 L CA 0.485 55.319 54.840 -0.010 0.000 0.861 328 L CB -0.354 41.700 42.059 -0.008 0.000 1.012 328 L HN -0.030 nan 8.230 nan 0.000 0.461 329 D N 0.156 120.545 120.400 -0.018 0.000 2.359 329 D HA 0.086 4.726 4.640 0.000 0.000 0.273 329 D C -0.146 176.146 176.300 -0.013 0.000 1.362 329 D CA 0.537 54.527 54.000 -0.017 0.000 1.010 329 D CB 0.222 41.009 40.800 -0.023 0.000 1.090 329 D HN 0.080 nan 8.370 nan 0.000 0.521 330 S N 2.551 118.245 115.700 -0.009 0.000 2.651 330 S HA 0.365 4.835 4.470 0.000 0.000 0.279 330 S C -1.002 173.595 174.600 -0.005 0.000 1.148 330 S CA -0.890 57.306 58.200 -0.007 0.000 0.837 330 S CB 1.258 64.456 63.200 -0.003 0.000 1.138 330 S HN 0.378 nan 8.310 nan 0.000 0.478 331 E N 0.778 120.975 120.200 -0.004 0.000 2.415 331 E HA 0.173 4.523 4.350 0.000 0.000 0.263 331 E C 1.097 177.696 176.600 -0.002 0.000 0.995 331 E CA 0.819 57.217 56.400 -0.004 0.000 0.915 331 E CB 0.769 30.467 29.700 -0.003 0.000 0.951 331 E HN 0.660 nan 8.360 nan 0.000 0.449 332 T N 1.178 115.731 114.554 -0.002 0.000 3.014 332 T HA 0.265 4.615 4.350 0.000 0.000 0.250 332 T C 1.383 176.082 174.700 -0.000 0.000 1.060 332 T CA 0.337 62.436 62.100 -0.001 0.000 1.040 332 T CB -0.038 68.829 68.868 -0.002 0.000 0.971 332 T HN 0.875 nan 8.240 nan 0.000 0.497 333 G N 1.027 109.826 108.800 -0.001 0.000 2.136 333 G HA2 -0.175 3.785 3.960 0.000 0.000 0.242 333 G HA3 -0.175 3.785 3.960 0.000 0.000 0.242 333 G C 1.106 176.005 174.900 -0.001 0.000 0.989 333 G CA 0.306 45.406 45.100 -0.001 0.000 0.682 333 G HN 1.060 nan 8.290 nan 0.000 0.522 334 A N -0.653 122.166 122.820 -0.002 0.000 1.902 334 A HA 0.171 4.491 4.320 0.000 0.000 0.217 334 A C 2.428 180.011 177.584 -0.002 0.000 1.181 334 A CA 2.349 54.385 52.037 -0.002 0.000 0.623 334 A CB -0.281 18.718 19.000 -0.003 0.000 0.818 334 A HN 0.463 nan 8.150 nan 0.000 0.443 335 M N -0.794 118.804 119.600 -0.003 0.000 2.248 335 M HA 0.003 4.483 4.480 0.000 0.000 0.265 335 M C 2.224 178.523 176.300 -0.002 0.000 1.079 335 M CA 0.902 56.200 55.300 -0.003 0.000 1.150 335 M CB -1.206 31.392 32.600 -0.003 0.000 1.366 335 M HN 0.214 nan 8.290 nan 0.000 0.433 336 V N 0.405 120.318 119.914 -0.002 0.000 2.282 336 V HA -0.309 3.811 4.120 0.000 0.000 0.249 336 V C 2.468 178.562 176.094 -0.001 0.000 1.057 336 V CA 1.826 64.125 62.300 -0.001 0.000 1.032 336 V CB -0.680 31.142 31.823 -0.001 0.000 0.645 336 V HN 0.443 nan 8.190 nan 0.000 0.447 337 R N -0.921 119.578 120.500 -0.001 0.000 2.120 337 R HA -0.126 4.214 4.340 0.000 0.000 0.234 337 R C 2.155 178.455 176.300 -0.001 0.000 1.123 337 R CA 1.055 57.155 56.100 -0.000 0.000 0.975 337 R CB -0.328 29.972 30.300 -0.000 0.000 0.866 337 R HN 0.307 nan 8.270 nan 0.000 0.446 338 L N 0.408 121.631 121.223 -0.001 0.000 2.109 338 L HA -0.069 4.271 4.340 0.000 0.000 0.207 338 L C 1.973 178.842 176.870 -0.001 0.000 1.086 338 L CA 1.522 56.361 54.840 -0.001 0.000 0.760 338 L CB -0.581 41.477 42.059 -0.002 0.000 0.910 338 L HN 0.195 nan 8.230 nan 0.000 0.437 339 L N -0.741 120.481 121.223 -0.001 0.000 2.131 339 L HA -0.091 4.249 4.340 0.000 0.000 0.206 339 L C 1.401 178.270 176.870 -0.001 0.000 1.087 339 L CA 0.638 55.477 54.840 -0.001 0.000 0.767 339 L CB -0.121 41.938 42.059 -0.002 0.000 0.917 339 L HN 0.204 nan 8.230 nan 0.000 0.441 340 E N 0.255 120.454 120.200 -0.001 0.000 2.330 340 E HA 0.051 4.401 4.350 0.000 0.000 0.210 340 E C -0.782 175.818 176.600 -0.000 0.000 1.256 340 E CA -0.021 56.379 56.400 -0.001 0.000 1.346 340 E CB -0.011 29.689 29.700 -0.000 0.000 1.308 340 E HN 0.268 nan 8.360 nan 0.000 0.441 341 D N 0.000 120.400 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683