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 2e2l_1_B DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG XXXXXYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR GYVAKPGGEH DAGLTYIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 13 G C 0.000 174.911 174.900 0.018 0.000 0.946 13 G CA 0.000 45.105 45.100 0.009 0.000 0.502 14 F N -1.589 118.183 119.950 -0.296 0.000 2.645 14 F HA 0.848 5.374 4.527 -0.002 0.000 0.310 14 F C -1.498 174.146 175.800 -0.261 0.000 1.102 14 F CA -1.512 56.356 58.000 -0.219 0.000 0.952 14 F CB 1.756 40.652 39.000 -0.173 0.000 1.326 14 F HN 0.582 nan 8.300 nan 0.000 0.456 15 L N 3.111 124.299 121.223 -0.059 0.000 2.289 15 L HA 0.776 5.115 4.340 -0.002 0.000 0.285 15 L C -1.087 175.757 176.870 -0.044 0.000 1.049 15 L CA -0.637 54.111 54.840 -0.154 0.000 0.804 15 L CB 1.420 43.442 42.059 -0.060 0.000 1.195 15 L HN 0.769 nan 8.230 nan 0.000 0.428 16 V N 5.050 124.849 119.914 -0.191 0.000 2.815 16 V HA 0.935 5.054 4.120 -0.002 0.000 0.314 16 V C -0.596 175.389 176.094 -0.182 0.000 1.064 16 V CA -0.076 62.162 62.300 -0.103 0.000 0.952 16 V CB 1.842 33.590 31.823 -0.125 0.000 1.020 16 V HN 1.031 nan 8.190 nan 0.000 0.439 17 A N 4.908 127.624 122.820 -0.173 0.000 2.357 17 A HA 0.905 5.224 4.320 -0.002 0.000 0.295 17 A C -0.402 177.051 177.584 -0.219 0.000 1.121 17 A CA -0.064 51.830 52.037 -0.239 0.000 0.742 17 A CB 1.309 20.135 19.000 -0.289 0.000 1.181 17 A HN 1.724 nan 8.150 nan 0.000 0.454 18 A N 2.843 125.555 122.820 -0.179 0.000 2.258 18 A HA 0.689 5.008 4.320 -0.002 0.000 0.316 18 A C -0.684 176.823 177.584 -0.129 0.000 1.279 18 A CA -0.312 51.631 52.037 -0.156 0.000 0.876 18 A CB -0.070 18.886 19.000 -0.073 0.000 1.170 18 A HN 0.673 nan 8.150 nan 0.000 0.520 19 I N 1.915 122.364 120.570 -0.201 0.000 2.304 19 I HA 0.156 4.325 4.170 -0.002 0.000 0.291 19 I C 0.572 176.704 176.117 0.025 0.000 1.018 19 I CA 0.321 61.567 61.300 -0.090 0.000 1.260 19 I CB 1.514 39.399 38.000 -0.192 0.000 1.390 19 I HN 0.647 nan 8.210 nan 0.000 0.475 20 Q N 5.692 125.530 119.800 0.063 0.000 2.815 20 Q HA 0.146 4.485 4.340 -0.002 0.000 0.235 20 Q C -0.541 175.450 176.000 -0.016 0.000 1.354 20 Q CA -0.196 55.638 55.803 0.053 0.000 0.953 20 Q CB -0.041 28.728 28.738 0.053 0.000 1.613 20 Q HN 0.488 nan 8.270 nan 0.000 0.572 21 F N 4.248 124.127 119.950 -0.117 0.000 2.471 21 F HA 0.196 4.722 4.527 -0.002 0.000 0.353 21 F C -1.994 173.629 175.800 -0.295 0.000 1.113 21 F CA -2.233 55.620 58.000 -0.246 0.000 1.262 21 F CB 0.866 39.882 39.000 0.026 0.000 1.146 21 F HN 0.277 nan 8.300 nan 0.000 0.578 22 P HA 0.137 nan 4.420 nan 0.000 0.285 22 P C -0.854 176.221 177.300 -0.376 0.000 1.448 22 P CA -0.214 62.531 63.100 -0.591 0.000 0.953 22 P CB 1.404 32.676 31.700 -0.713 0.000 1.175 23 V N 7.089 127.070 119.914 0.110 0.000 2.455 23 V HA 0.244 4.363 4.120 -0.002 0.000 0.273 23 V C -1.923 174.261 176.094 0.150 0.000 1.045 23 V CA -1.979 60.482 62.300 0.269 0.000 0.976 23 V CB 0.500 32.522 31.823 0.333 0.000 0.993 23 V HN 0.414 nan 8.190 nan 0.000 0.475 24 P HA 0.272 nan 4.420 nan 0.000 0.288 24 P C -0.375 176.961 177.300 0.060 0.000 1.291 24 P CA -0.418 62.771 63.100 0.149 0.000 0.766 24 P CB 0.447 32.266 31.700 0.199 0.000 1.242 25 I N -0.652 119.928 120.570 0.015 0.000 2.618 25 I HA 0.058 4.227 4.170 -0.002 0.000 0.284 25 I C -0.144 176.016 176.117 0.073 0.000 1.146 25 I CA 0.091 61.394 61.300 0.005 0.000 1.425 25 I CB 0.029 38.018 38.000 -0.018 0.000 1.383 25 I HN -0.100 nan 8.210 nan 0.000 0.562 26 V N 6.890 126.874 119.914 0.116 0.000 2.357 26 V HA 0.286 4.405 4.120 -0.002 0.000 0.284 26 V C 0.435 176.711 176.094 0.303 0.000 1.018 26 V CA -0.538 61.883 62.300 0.202 0.000 0.841 26 V CB 1.110 33.102 31.823 0.282 0.000 0.991 26 V HN 0.747 nan 8.190 nan 0.000 0.437 27 N N 2.076 120.917 118.700 0.235 0.000 2.332 27 N HA 0.104 4.843 4.740 -0.002 0.000 0.190 27 N C 0.617 176.318 175.510 0.319 0.000 1.117 27 N CA 0.524 53.734 53.050 0.266 0.000 0.883 27 N CB 1.297 39.857 38.487 0.122 0.000 1.089 27 N HN 0.746 nan 8.380 nan 0.000 0.480 28 S N -0.732 115.035 115.700 0.112 0.000 2.776 28 S HA 0.458 4.926 4.470 -0.002 0.000 0.292 28 S C 0.589 175.026 174.600 -0.272 0.000 1.187 28 S CA -0.593 57.592 58.200 -0.026 0.000 0.834 28 S CB 2.644 65.856 63.200 0.019 0.000 1.199 28 S HN -0.125 nan 8.310 nan 0.000 0.514 29 R N 1.107 121.479 120.500 -0.212 0.000 2.115 29 R HA 0.137 4.476 4.340 -0.002 0.000 0.230 29 R C 1.990 178.220 176.300 -0.117 0.000 1.111 29 R CA 1.953 57.929 56.100 -0.206 0.000 0.976 29 R CB -0.782 29.446 30.300 -0.121 0.000 0.870 29 R HN 0.747 nan 8.270 nan 0.000 0.445 30 K N -0.126 120.236 120.400 -0.064 0.000 2.147 30 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 30 K C 0.746 177.353 176.600 0.011 0.000 1.049 30 K CA 1.819 58.095 56.287 -0.018 0.000 0.936 30 K CB 0.009 32.505 32.500 -0.006 0.000 0.722 30 K HN 0.207 nan 8.250 nan 0.000 0.446 31 D N 0.402 120.796 120.400 -0.010 0.000 2.194 31 D HA -0.063 4.576 4.640 -0.002 0.000 0.204 31 D C 1.856 178.200 176.300 0.073 0.000 0.964 31 D CA 0.771 54.796 54.000 0.042 0.000 0.846 31 D CB 0.017 40.837 40.800 0.033 0.000 0.962 31 D HN 0.280 nan 8.370 nan 0.000 0.490 32 I N 1.362 121.914 120.570 -0.029 0.000 2.179 32 I HA -0.224 3.944 4.170 -0.002 0.000 0.242 32 I C 1.796 177.920 176.117 0.012 0.000 1.088 32 I CA 1.041 62.325 61.300 -0.027 0.000 1.357 32 I CB -0.139 37.780 38.000 -0.135 0.000 1.051 32 I HN -0.156 nan 8.210 nan 0.000 0.409 33 D N -0.258 120.141 120.400 -0.002 0.000 2.144 33 D HA -0.229 4.410 4.640 -0.002 0.000 0.199 33 D C 2.018 178.351 176.300 0.056 0.000 0.984 33 D CA 1.235 55.233 54.000 -0.003 0.000 0.834 33 D CB -0.504 40.289 40.800 -0.011 0.000 0.955 33 D HN 0.453 nan 8.370 nan 0.000 0.465 34 H N 1.145 120.233 119.070 0.030 0.000 2.353 34 H HA -0.068 4.487 4.556 -0.002 0.000 0.300 34 H C 1.474 176.883 175.328 0.135 0.000 1.090 34 H CA 1.115 57.210 56.048 0.077 0.000 1.327 34 H CB 0.361 30.172 29.762 0.082 0.000 1.383 34 H HN 0.016 nan 8.280 nan 0.000 0.508 35 N N 0.907 119.726 118.700 0.199 0.000 2.084 35 N HA -0.124 4.615 4.740 -0.002 0.000 0.190 35 N C 2.328 177.904 175.510 0.110 0.000 1.030 35 N CA 1.129 54.311 53.050 0.219 0.000 0.849 35 N CB -0.445 38.181 38.487 0.231 0.000 1.012 35 N HN 0.413 nan 8.380 nan 0.000 0.423 36 I N 1.515 122.112 120.570 0.045 0.000 2.163 36 I HA -0.228 3.941 4.170 -0.002 0.000 0.243 36 I C 2.116 178.233 176.117 -0.000 0.000 1.085 36 I CA 1.192 62.485 61.300 -0.012 0.000 1.347 36 I CB -0.127 37.768 38.000 -0.175 0.000 1.044 36 I HN 0.048 nan 8.210 nan 0.000 0.408 37 E N 0.022 120.208 120.200 -0.023 0.000 2.150 37 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 37 E C 2.300 178.918 176.600 0.031 0.000 0.985 37 E CA 1.153 57.544 56.400 -0.014 0.000 0.814 37 E CB -0.326 29.347 29.700 -0.045 0.000 0.752 37 E HN 0.335 nan 8.360 nan 0.000 0.466 38 S N 0.376 116.098 115.700 0.037 0.000 2.368 38 S HA -0.087 4.382 4.470 -0.002 0.000 0.224 38 S C 2.079 176.895 174.600 0.359 0.000 1.029 38 S CA 0.676 59.008 58.200 0.221 0.000 0.988 38 S CB -0.120 63.301 63.200 0.368 0.000 0.838 38 S HN 0.145 nan 8.310 nan 0.000 0.462 39 I N 1.045 121.708 120.570 0.155 0.000 2.179 39 I HA -0.157 4.012 4.170 -0.002 0.000 0.242 39 I C 2.138 178.238 176.117 -0.029 0.000 1.088 39 I CA 1.191 62.366 61.300 -0.210 0.000 1.357 39 I CB -0.329 37.263 38.000 -0.680 0.000 1.051 39 I HN 0.312 nan 8.210 nan 0.000 0.409 40 I N 0.127 120.752 120.570 0.091 0.000 2.179 40 I HA -0.318 3.851 4.170 -0.002 0.000 0.242 40 I C 2.795 179.071 176.117 0.264 0.000 1.088 40 I CA 1.291 62.691 61.300 0.166 0.000 1.357 40 I CB -0.436 37.658 38.000 0.156 0.000 1.051 40 I HN 0.180 nan 8.210 nan 0.000 0.409 41 R N 0.551 121.195 120.500 0.239 0.000 2.094 41 R HA -0.201 4.138 4.340 -0.002 0.000 0.239 41 R C 2.283 178.746 176.300 0.272 0.000 1.137 41 R CA 2.464 58.705 56.100 0.236 0.000 0.943 41 R CB -0.466 29.927 30.300 0.155 0.000 0.850 41 R HN 0.318 nan 8.270 nan 0.000 0.433 42 T N 1.778 116.538 114.554 0.345 0.000 2.746 42 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 42 T C 1.810 176.755 174.700 0.408 0.000 1.039 42 T CA 1.372 63.732 62.100 0.433 0.000 1.142 42 T CB -0.249 69.084 68.868 0.775 0.000 0.866 42 T HN 0.239 nan 8.240 nan 0.000 0.444 43 L N 0.296 121.779 121.223 0.432 0.000 2.046 43 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 43 L C 2.688 179.629 176.870 0.120 0.000 1.077 43 L CA 1.653 56.671 54.840 0.296 0.000 0.747 43 L CB -0.332 41.879 42.059 0.254 0.000 0.896 43 L HN 0.327 nan 8.230 nan 0.000 0.432 44 H N -0.640 118.547 119.070 0.195 0.000 2.389 44 H HA -0.031 4.524 4.556 -0.002 0.000 0.299 44 H C 2.181 177.580 175.328 0.118 0.000 1.081 44 H CA 1.323 57.451 56.048 0.133 0.000 1.345 44 H CB -0.152 29.670 29.762 0.100 0.000 1.393 44 H HN 0.536 nan 8.280 nan 0.000 0.520 45 A N 0.434 123.397 122.820 0.239 0.000 1.968 45 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 45 A C 2.558 180.238 177.584 0.161 0.000 1.169 45 A CA 1.692 53.825 52.037 0.159 0.000 0.638 45 A CB -0.640 18.430 19.000 0.118 0.000 0.812 45 A HN 0.358 nan 8.150 nan 0.000 0.446 46 T N -0.097 114.577 114.554 0.200 0.000 2.777 46 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 46 T C 2.032 176.882 174.700 0.250 0.000 1.040 46 T CA 1.768 64.012 62.100 0.241 0.000 1.141 46 T CB -0.153 68.822 68.868 0.178 0.000 0.868 46 T HN 0.478 nan 8.240 nan 0.000 0.444 47 K N 1.879 122.386 120.400 0.180 0.000 2.097 47 K HA 0.144 4.463 4.320 -0.002 0.000 0.205 47 K C 2.221 178.901 176.600 0.132 0.000 1.050 47 K CA 1.266 57.646 56.287 0.155 0.000 0.938 47 K CB -0.732 31.844 32.500 0.127 0.000 0.718 47 K HN 0.258 nan 8.250 nan 0.000 0.442 48 A N -0.196 122.694 122.820 0.117 0.000 1.902 48 A HA -0.004 4.315 4.320 -0.002 0.000 0.217 48 A C 2.371 179.964 177.584 0.014 0.000 1.181 48 A CA 1.803 53.881 52.037 0.068 0.000 0.623 48 A CB -1.120 17.918 19.000 0.064 0.000 0.818 48 A HN 0.467 nan 8.150 nan 0.000 0.443 49 G N -2.385 106.411 108.800 -0.007 0.000 2.453 49 G HA2 0.148 4.107 3.960 -0.002 0.000 0.215 49 G HA3 0.148 4.107 3.960 -0.002 0.000 0.215 49 G C 0.265 174.948 174.900 -0.361 0.000 1.147 49 G CA 0.361 45.344 45.100 -0.195 0.000 0.802 49 G HN 0.466 nan 8.290 nan 0.000 0.535 50 Y N 0.531 120.850 120.300 0.031 0.000 2.919 50 Y HA 0.357 4.906 4.550 -0.002 0.000 0.341 50 Y C -1.712 174.207 175.900 0.032 0.000 1.045 50 Y CA -2.293 55.822 58.100 0.026 0.000 1.218 50 Y CB 2.033 40.506 38.460 0.021 0.000 1.137 50 Y HN 0.025 nan 8.280 nan 0.000 0.577 51 P HA -0.136 nan 4.420 nan 0.000 0.216 51 P C 1.606 178.966 177.300 0.099 0.000 1.150 51 P CA 1.585 64.739 63.100 0.091 0.000 0.837 51 P CB 0.403 32.136 31.700 0.055 0.000 0.786 52 G N -0.793 108.072 108.800 0.109 0.000 2.920 52 G HA2 0.002 3.961 3.960 -0.002 0.000 0.208 52 G HA3 0.002 3.961 3.960 -0.002 0.000 0.208 52 G C 0.332 175.292 174.900 0.100 0.000 1.159 52 G CA -0.069 45.088 45.100 0.094 0.000 0.784 52 G HN 0.259 nan 8.290 nan 0.000 0.535 53 V N 0.424 120.408 119.914 0.117 0.000 2.655 53 V HA 0.195 4.314 4.120 -0.002 0.000 0.300 53 V C 0.703 176.860 176.094 0.104 0.000 1.044 53 V CA 0.466 62.822 62.300 0.092 0.000 1.095 53 V CB 1.239 33.100 31.823 0.064 0.000 0.952 53 V HN 0.505 nan 8.190 nan 0.000 0.485 54 E N 4.291 124.569 120.200 0.131 0.000 2.541 54 E HA 0.236 4.585 4.350 -0.002 0.000 0.219 54 E C -0.786 175.898 176.600 0.140 0.000 0.922 54 E CA -0.260 56.222 56.400 0.138 0.000 1.095 54 E CB 1.220 30.984 29.700 0.107 0.000 1.112 54 E HN 0.446 nan 8.360 nan 0.000 0.516 55 L N 1.546 122.835 121.223 0.111 0.000 2.406 55 L HA 0.489 4.828 4.340 -0.002 0.000 0.272 55 L C -1.598 175.265 176.870 -0.012 0.000 0.980 55 L CA -0.531 54.343 54.840 0.058 0.000 0.831 55 L CB 1.462 43.558 42.059 0.061 0.000 1.253 55 L HN -0.105 nan 8.230 nan 0.000 0.406 56 I N 6.398 126.929 120.570 -0.066 0.000 2.410 56 I HA 0.458 4.627 4.170 -0.002 0.000 0.286 56 I C -0.732 175.203 176.117 -0.304 0.000 1.009 56 I CA -0.375 60.819 61.300 -0.177 0.000 1.111 56 I CB 1.673 39.607 38.000 -0.110 0.000 1.262 56 I HN 0.473 nan 8.210 nan 0.000 0.443 57 I N 6.005 126.342 120.570 -0.388 0.000 2.378 57 I HA 0.431 4.600 4.170 -0.002 0.000 0.291 57 I C -0.874 174.936 176.117 -0.511 0.000 0.992 57 I CA -0.452 60.634 61.300 -0.355 0.000 1.154 57 I CB 1.390 39.266 38.000 -0.207 0.000 1.315 57 I HN 0.308 nan 8.210 nan 0.000 0.448 58 F N 6.317 126.096 119.950 -0.285 0.000 2.480 58 F HA 0.545 5.071 4.527 -0.002 0.000 0.329 58 F C -2.179 173.533 175.800 -0.147 0.000 1.091 58 F CA -2.267 55.602 58.000 -0.219 0.000 0.972 58 F CB 1.370 40.166 39.000 -0.341 0.000 1.150 58 F HN 0.204 nan 8.300 nan 0.000 0.467 59 P HA 0.053 nan 4.420 nan 0.000 0.274 59 P C -0.698 176.641 177.300 0.065 0.000 1.256 59 P CA -0.611 62.543 63.100 0.090 0.000 0.795 59 P CB 0.520 32.300 31.700 0.133 0.000 1.038 60 E N 0.505 120.728 120.200 0.037 0.000 2.442 60 E HA -0.113 4.236 4.350 -0.002 0.000 0.262 60 E C -0.430 176.202 176.600 0.053 0.000 1.004 60 E CA 0.136 56.492 56.400 -0.075 0.000 0.928 60 E CB -0.134 29.474 29.700 -0.154 0.000 0.937 60 E HN 0.410 nan 8.360 nan 0.000 0.446 61 Y N 0.476 120.824 120.300 0.080 0.000 4.907 61 Y HA -0.330 4.219 4.550 -0.002 0.000 0.246 61 Y C 1.777 177.745 175.900 0.113 0.000 0.968 61 Y CA 1.034 59.199 58.100 0.108 0.000 1.961 61 Y CB -2.472 36.070 38.460 0.137 0.000 1.487 61 Y HN 0.616 nan 8.280 nan 0.000 0.575 62 S N -2.246 113.561 115.700 0.178 0.000 2.399 62 S HA -0.182 4.287 4.470 -0.002 0.000 0.231 62 S C 1.748 176.383 174.600 0.059 0.000 1.022 62 S CA 1.615 59.864 58.200 0.082 0.000 0.983 62 S CB -0.429 62.648 63.200 -0.206 0.000 0.803 62 S HN 0.550 nan 8.310 nan 0.000 0.480 63 T N 1.618 116.221 114.554 0.081 0.000 2.851 63 T HA 0.073 4.422 4.350 -0.002 0.000 0.262 63 T C 1.653 176.441 174.700 0.146 0.000 1.043 63 T CA 1.247 63.413 62.100 0.110 0.000 1.140 63 T CB -0.178 68.767 68.868 0.129 0.000 0.872 63 T HN 0.495 nan 8.240 nan 0.000 0.446 64 Q N -0.585 119.342 119.800 0.211 0.000 2.185 64 Q HA 0.440 4.779 4.340 -0.002 0.000 0.234 64 Q C 1.037 177.243 176.000 0.343 0.000 0.819 64 Q CA 0.149 56.109 55.803 0.262 0.000 0.961 64 Q CB 1.366 30.291 28.738 0.311 0.000 1.140 64 Q HN 0.508 nan 8.270 nan 0.000 0.492 65 G N 1.006 109.994 108.800 0.313 0.000 2.645 65 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.239 65 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.239 65 G C -0.536 174.426 174.900 0.103 0.000 1.331 65 G CA -0.360 44.865 45.100 0.210 0.000 0.890 65 G HN 0.152 nan 8.290 nan 0.000 0.572 66 L N 0.607 121.760 121.223 -0.116 0.000 2.913 66 L HA 0.368 4.707 4.340 -0.002 0.000 0.283 66 L C 0.333 176.902 176.870 -0.501 0.000 1.336 66 L CA -0.406 54.196 54.840 -0.396 0.000 0.815 66 L CB 1.091 42.711 42.059 -0.731 0.000 1.188 66 L HN 0.521 nan 8.230 nan 0.000 0.551 67 N N 0.939 119.454 118.700 -0.307 0.000 2.549 67 N HA -0.006 4.732 4.740 -0.002 0.000 0.267 67 N C 1.375 176.414 175.510 -0.785 0.000 1.182 67 N CA 0.328 53.124 53.050 -0.423 0.000 1.019 67 N CB 0.886 39.215 38.487 -0.264 0.000 1.380 67 N HN 0.444 nan 8.380 nan 0.000 0.505 68 T N -0.437 113.457 114.554 -1.100 0.000 3.155 68 T HA -0.008 4.341 4.350 -0.002 0.000 0.264 68 T C 1.422 175.674 174.700 -0.747 0.000 1.160 68 T CA 0.798 61.936 62.100 -1.603 0.000 1.075 68 T CB 0.068 68.222 68.868 -1.191 0.000 0.921 68 T HN 0.315 nan 8.240 nan 0.000 0.533 69 A N 1.354 123.881 122.820 -0.488 0.000 2.044 69 A HA 0.321 4.640 4.320 -0.002 0.000 0.213 69 A C 2.175 179.632 177.584 -0.212 0.000 1.169 69 A CA 0.295 52.174 52.037 -0.264 0.000 0.724 69 A CB 0.042 18.913 19.000 -0.215 0.000 0.840 69 A HN 0.499 nan 8.150 nan 0.000 0.463 70 K N -1.080 119.099 120.400 -0.367 0.000 2.402 70 K HA 0.058 4.377 4.320 -0.002 0.000 0.203 70 K C 1.205 177.520 176.600 -0.476 0.000 1.077 70 K CA 0.201 56.177 56.287 -0.518 0.000 1.051 70 K CB 0.220 32.126 32.500 -0.991 0.000 0.907 70 K HN 0.741 nan 8.250 nan 0.000 0.554 71 W N 0.664 121.725 121.300 -0.398 0.000 2.699 71 W HA 0.046 4.705 4.660 -0.002 0.000 0.249 71 W C 0.527 177.125 176.519 0.132 0.000 1.280 71 W CA 0.211 57.515 57.345 -0.068 0.000 1.345 71 W CB -0.893 28.630 29.460 0.106 0.000 1.128 71 W HN -0.101 nan 8.180 nan 0.000 0.642 72 L N 1.937 123.337 121.223 0.295 0.000 2.607 72 L HA 0.134 4.473 4.340 -0.002 0.000 0.228 72 L C 1.452 178.400 176.870 0.129 0.000 1.123 72 L CA 0.261 55.169 54.840 0.113 0.000 0.890 72 L CB -0.475 41.600 42.059 0.027 0.000 1.103 72 L HN -0.076 nan 8.230 nan 0.000 0.468 73 S N -1.558 114.240 115.700 0.163 0.000 2.632 73 S HA 0.155 4.623 4.470 -0.002 0.000 0.267 73 S C 1.062 175.788 174.600 0.211 0.000 1.276 73 S CA -0.723 57.575 58.200 0.164 0.000 0.998 73 S CB 1.285 64.580 63.200 0.158 0.000 0.953 73 S HN 0.052 nan 8.310 nan 0.000 0.547 74 E N 0.916 121.209 120.200 0.156 0.000 2.153 74 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 74 E C 1.725 178.411 176.600 0.144 0.000 0.988 74 E CA 1.171 57.646 56.400 0.124 0.000 0.811 74 E CB -0.304 29.443 29.700 0.079 0.000 0.746 74 E HN 0.928 nan 8.360 nan 0.000 0.466 75 E N -0.538 119.783 120.200 0.201 0.000 2.150 75 E HA -0.131 4.217 4.350 -0.002 0.000 0.193 75 E C 1.047 177.709 176.600 0.102 0.000 0.985 75 E CA 0.583 57.073 56.400 0.151 0.000 0.814 75 E CB 0.029 29.848 29.700 0.199 0.000 0.752 75 E HN 0.142 nan 8.360 nan 0.000 0.466 76 F N 0.270 120.279 119.950 0.099 0.000 2.727 76 F HA 0.257 4.782 4.527 -0.002 0.000 0.302 76 F C 0.338 176.213 175.800 0.125 0.000 1.097 76 F CA 0.172 58.252 58.000 0.133 0.000 1.330 76 F CB 0.479 39.599 39.000 0.201 0.000 1.084 76 F HN -0.120 nan 8.300 nan 0.000 0.578 77 L N 1.246 122.604 121.223 0.225 0.000 2.322 77 L HA 0.518 4.857 4.340 -0.002 0.000 0.281 77 L C -0.525 176.381 176.870 0.061 0.000 1.014 77 L CA -0.546 54.376 54.840 0.138 0.000 0.815 77 L CB 1.762 43.897 42.059 0.127 0.000 1.247 77 L HN -0.150 nan 8.230 nan 0.000 0.421 78 L N 1.303 122.544 121.223 0.030 0.000 2.303 78 L HA 0.563 4.902 4.340 -0.002 0.000 0.266 78 L C -0.737 176.129 176.870 -0.006 0.000 1.011 78 L CA -1.028 53.810 54.840 -0.002 0.000 0.818 78 L CB 1.974 44.020 42.059 -0.021 0.000 1.326 78 L HN 0.463 nan 8.230 nan 0.000 0.435 79 D N 0.804 121.194 120.400 -0.017 0.000 2.210 79 D HA 0.390 5.028 4.640 -0.002 0.000 0.249 79 D C -0.784 175.504 176.300 -0.020 0.000 1.062 79 D CA -0.100 53.892 54.000 -0.014 0.000 0.891 79 D CB 2.633 43.422 40.800 -0.018 0.000 1.186 79 D HN 0.018 nan 8.370 nan 0.000 0.432 80 V N 4.373 124.279 119.914 -0.012 0.000 2.349 80 V HA 0.273 4.392 4.120 -0.002 0.000 0.284 80 V C -1.968 174.117 176.094 -0.015 0.000 1.014 80 V CA -1.289 61.003 62.300 -0.014 0.000 0.826 80 V CB 1.449 33.265 31.823 -0.012 0.000 1.009 80 V HN 0.436 nan 8.190 nan 0.000 0.431 81 P HA 0.679 nan 4.420 nan 0.000 0.278 81 P C -0.051 177.228 177.300 -0.035 0.000 1.258 81 P CA 0.022 63.108 63.100 -0.025 0.000 0.811 81 P CB 2.159 33.845 31.700 -0.024 0.000 1.063 82 G N 0.127 108.895 108.800 -0.053 0.000 2.782 82 G HA2 0.342 4.301 3.960 -0.002 0.000 0.304 82 G HA3 0.342 4.301 3.960 -0.002 0.000 0.304 82 G C 0.396 175.243 174.900 -0.088 0.000 1.315 82 G CA -0.483 44.580 45.100 -0.062 0.000 0.791 82 G HN 0.465 nan 8.290 nan 0.000 0.519 83 K N -0.298 120.046 120.400 -0.094 0.000 2.211 83 K HA 0.034 4.353 4.320 -0.002 0.000 0.203 83 K C 1.594 178.088 176.600 -0.177 0.000 1.050 83 K CA 1.975 58.194 56.287 -0.114 0.000 0.945 83 K CB 0.044 32.488 32.500 -0.094 0.000 0.732 83 K HN 0.314 nan 8.250 nan 0.000 0.451 84 E N 1.179 121.252 120.200 -0.212 0.000 2.046 84 E HA -0.113 4.235 4.350 -0.002 0.000 0.190 84 E C 2.189 178.487 176.600 -0.503 0.000 0.982 84 E CA 2.018 58.201 56.400 -0.361 0.000 0.800 84 E CB -0.411 29.100 29.700 -0.315 0.000 0.756 84 E HN 0.604 nan 8.360 nan 0.000 0.449 85 T N -0.359 114.021 114.554 -0.289 0.000 2.788 85 T HA -0.129 4.219 4.350 -0.002 0.000 0.268 85 T C 1.631 176.223 174.700 -0.180 0.000 1.044 85 T CA 0.950 62.938 62.100 -0.187 0.000 1.139 85 T CB -0.152 68.682 68.868 -0.056 0.000 0.867 85 T HN -0.067 nan 8.240 nan 0.000 0.454 86 E N 1.237 121.339 120.200 -0.163 0.000 2.153 86 E HA 0.008 4.357 4.350 -0.002 0.000 0.194 86 E C 2.212 178.724 176.600 -0.147 0.000 0.988 86 E CA 0.685 57.011 56.400 -0.123 0.000 0.811 86 E CB -0.379 29.262 29.700 -0.098 0.000 0.746 86 E HN 0.556 nan 8.360 nan 0.000 0.466 87 L N -0.254 120.824 121.223 -0.241 0.000 2.056 87 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 87 L C 2.441 179.184 176.870 -0.211 0.000 1.078 87 L CA 1.017 55.711 54.840 -0.242 0.000 0.749 87 L CB -0.523 41.335 42.059 -0.336 0.000 0.901 87 L HN 0.100 nan 8.230 nan 0.000 0.433 88 Y N 0.031 120.120 120.300 -0.352 0.000 2.128 88 Y HA -0.244 4.305 4.550 -0.002 0.000 0.284 88 Y C 2.642 178.355 175.900 -0.310 0.000 1.154 88 Y CA 0.746 58.495 58.100 -0.585 0.000 1.149 88 Y CB -1.250 36.447 38.460 -1.271 0.000 0.976 88 Y HN 0.134 nan 8.280 nan 0.000 0.505 89 A N 0.282 123.070 122.820 -0.052 0.000 1.883 89 A HA -0.253 4.065 4.320 -0.002 0.000 0.217 89 A C 2.376 179.960 177.584 -0.000 0.000 1.186 89 A CA 2.038 54.070 52.037 -0.008 0.000 0.624 89 A CB -0.754 18.233 19.000 -0.022 0.000 0.822 89 A HN 0.447 nan 8.150 nan 0.000 0.444 90 K N -0.141 120.251 120.400 -0.013 0.000 2.032 90 K HA -0.150 4.169 4.320 -0.002 0.000 0.209 90 K C 2.127 178.764 176.600 0.062 0.000 1.048 90 K CA 1.563 57.857 56.287 0.012 0.000 0.927 90 K CB -0.420 32.078 32.500 -0.004 0.000 0.712 90 K HN 0.332 nan 8.250 nan 0.000 0.441 91 A N 1.000 123.867 122.820 0.078 0.000 1.902 91 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 91 A C 2.479 180.065 177.584 0.003 0.000 1.181 91 A CA 1.664 53.761 52.037 0.100 0.000 0.623 91 A CB -1.007 18.018 19.000 0.043 0.000 0.818 91 A HN 0.604 nan 8.150 nan 0.000 0.443 92 C N -0.880 118.445 119.300 0.041 0.000 2.425 92 C HA -0.046 4.413 4.460 -0.002 0.000 0.277 92 C C 2.685 177.676 174.990 0.001 0.000 1.280 92 C CA 1.325 60.366 59.018 0.038 0.000 1.744 92 C CB -0.954 26.838 27.740 0.087 0.000 1.989 92 C HN 0.715 nan 8.230 nan 0.000 0.491 93 K N 0.915 121.320 120.400 0.009 0.000 2.025 93 K HA -0.155 4.164 4.320 -0.002 0.000 0.207 93 K C 1.927 178.548 176.600 0.034 0.000 1.049 93 K CA 1.444 57.731 56.287 0.001 0.000 0.933 93 K CB -0.149 32.352 32.500 0.000 0.000 0.714 93 K HN 0.528 nan 8.250 nan 0.000 0.438 94 E N -0.311 119.941 120.200 0.087 0.000 2.077 94 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 94 E C 1.726 178.421 176.600 0.159 0.000 0.989 94 E CA 1.177 57.661 56.400 0.140 0.000 0.800 94 E CB -0.024 29.820 29.700 0.240 0.000 0.746 94 E HN 0.402 nan 8.360 nan 0.000 0.452 95 A N 0.464 123.372 122.820 0.146 0.000 2.132 95 A HA -0.015 4.304 4.320 -0.002 0.000 0.213 95 A C 0.427 178.046 177.584 0.058 0.000 1.154 95 A CA 0.056 52.160 52.037 0.113 0.000 0.753 95 A CB 0.219 19.231 19.000 0.020 0.000 0.826 95 A HN -0.016 nan 8.150 nan 0.000 0.469 96 K N -0.656 119.758 120.400 0.023 0.000 3.393 96 K HA -0.130 4.189 4.320 -0.002 0.000 0.272 96 K C -0.316 176.270 176.600 -0.023 0.000 1.004 96 K CA 1.015 57.294 56.287 -0.014 0.000 0.764 96 K CB -2.564 29.937 32.500 0.003 0.000 1.373 96 K HN 1.053 nan 8.250 nan 0.000 0.458 97 V N -3.116 116.773 119.914 -0.041 0.000 3.160 97 V HA 0.624 4.743 4.120 -0.002 0.000 0.310 97 V C -0.144 175.897 176.094 -0.088 0.000 1.181 97 V CA -1.309 60.985 62.300 -0.010 0.000 1.047 97 V CB 1.810 33.661 31.823 0.046 0.000 1.068 97 V HN 0.139 nan 8.190 nan 0.000 0.441 98 Y N 0.600 120.873 120.300 -0.045 0.000 2.316 98 Y HA 0.716 5.265 4.550 -0.002 0.000 0.331 98 Y C 1.005 176.863 175.900 -0.071 0.000 1.083 98 Y CA 0.726 58.790 58.100 -0.059 0.000 1.206 98 Y CB 1.692 40.080 38.460 -0.121 0.000 1.195 98 Y HN 1.035 nan 8.280 nan 0.000 0.497 99 G N 2.031 110.872 108.800 0.069 0.000 2.513 99 G HA2 0.566 4.525 3.960 -0.002 0.000 0.317 99 G HA3 0.566 4.525 3.960 -0.002 0.000 0.317 99 G C -1.784 172.886 174.900 -0.384 0.000 1.277 99 G CA -0.664 44.325 45.100 -0.186 0.000 0.955 99 G HN 0.451 nan 8.290 nan 0.000 0.484 100 V N 2.152 121.676 119.914 -0.649 0.000 2.384 100 V HA 0.634 4.753 4.120 -0.002 0.000 0.287 100 V C -0.821 174.846 176.094 -0.710 0.000 1.020 100 V CA -0.501 61.523 62.300 -0.461 0.000 0.850 100 V CB 0.528 32.211 31.823 -0.233 0.000 0.987 100 V HN 0.582 nan 8.190 nan 0.000 0.436 101 F N 1.671 121.557 119.950 -0.106 0.000 2.611 101 F HA 0.713 5.239 4.527 -0.002 0.000 0.324 101 F C 0.370 176.087 175.800 -0.139 0.000 1.061 101 F CA -0.774 57.085 58.000 -0.235 0.000 0.954 101 F CB 2.198 40.880 39.000 -0.531 0.000 1.301 101 F HN 0.378 nan 8.300 nan 0.000 0.482 102 S N 1.307 117.039 115.700 0.055 0.000 2.482 102 S HA 0.870 5.339 4.470 -0.002 0.000 0.303 102 S C -1.242 173.366 174.600 0.012 0.000 1.091 102 S CA -0.300 57.895 58.200 -0.008 0.000 1.057 102 S CB 0.546 63.708 63.200 -0.063 0.000 1.031 102 S HN 0.449 nan 8.310 nan 0.000 0.485 103 I N 4.201 124.747 120.570 -0.041 0.000 2.607 103 I HA 0.373 4.542 4.170 -0.002 0.000 0.290 103 I C -0.717 175.306 176.117 -0.156 0.000 1.129 103 I CA -0.493 60.782 61.300 -0.040 0.000 1.042 103 I CB 2.116 40.119 38.000 0.005 0.000 1.242 103 I HN 0.499 nan 8.210 nan 0.000 0.421 104 M N 4.919 124.416 119.600 -0.173 0.000 2.193 104 M HA 0.241 4.720 4.480 -0.002 0.000 0.342 104 M C 0.093 176.303 176.300 -0.150 0.000 1.413 104 M CA 0.062 55.161 55.300 -0.334 0.000 1.191 104 M CB -0.176 32.217 32.600 -0.346 0.000 1.633 104 M HN 0.535 nan 8.290 nan 0.000 0.458 105 E N 3.215 123.337 120.200 -0.130 0.000 2.200 105 E HA 0.195 4.544 4.350 -0.002 0.000 0.283 105 E C -0.271 176.338 176.600 0.015 0.000 1.015 105 E CA -0.584 55.806 56.400 -0.017 0.000 0.819 105 E CB 1.246 30.964 29.700 0.031 0.000 1.081 105 E HN 0.505 nan 8.360 nan 0.000 0.397 106 R N 4.232 124.742 120.500 0.016 0.000 2.502 106 R HA -0.055 4.284 4.340 -0.002 0.000 0.292 106 R C -0.084 176.214 176.300 -0.005 0.000 0.998 106 R CA -0.104 55.997 56.100 0.002 0.000 1.056 106 R CB 0.311 30.615 30.300 0.007 0.000 0.939 106 R HN 0.469 nan 8.270 nan 0.000 0.411 107 N N 4.991 123.638 118.700 -0.089 0.000 2.452 107 N HA 0.042 4.780 4.740 -0.002 0.000 0.266 107 N C -1.841 173.629 175.510 -0.065 0.000 1.175 107 N CA -1.582 51.387 53.050 -0.134 0.000 0.945 107 N CB 1.502 39.756 38.487 -0.388 0.000 1.063 107 N HN 0.458 nan 8.380 nan 0.000 0.472 108 P HA -0.098 nan 4.420 nan 0.000 0.217 108 P C -0.203 177.069 177.300 -0.046 0.000 1.148 108 P CA 1.097 64.188 63.100 -0.014 0.000 0.828 108 P CB 0.160 31.866 31.700 0.010 0.000 0.783 109 D N -0.787 119.565 120.400 -0.080 0.000 2.336 109 D HA 0.041 4.680 4.640 -0.002 0.000 0.249 109 D C 0.956 177.171 176.300 -0.141 0.000 1.213 109 D CA 0.055 53.988 54.000 -0.112 0.000 0.870 109 D CB 0.509 41.219 40.800 -0.149 0.000 1.076 109 D HN -0.017 nan 8.370 nan 0.000 0.483 110 S N 2.931 118.573 115.700 -0.097 0.000 2.603 110 S HA -0.042 4.427 4.470 -0.002 0.000 0.229 110 S C 1.025 175.569 174.600 -0.093 0.000 0.972 110 S CA 0.071 58.219 58.200 -0.088 0.000 0.935 110 S CB -0.002 63.167 63.200 -0.051 0.000 0.769 110 S HN 0.425 nan 8.310 nan 0.000 0.536 111 N N 1.258 119.895 118.700 -0.105 0.000 2.280 111 N HA 0.217 4.956 4.740 -0.002 0.000 0.192 111 N C -0.398 175.032 175.510 -0.134 0.000 1.109 111 N CA 0.281 53.278 53.050 -0.087 0.000 0.855 111 N CB 0.397 38.850 38.487 -0.056 0.000 0.974 111 N HN 0.571 nan 8.380 nan 0.000 0.482 112 K N 0.534 120.785 120.400 -0.248 0.000 2.328 112 K HA 0.327 4.646 4.320 -0.002 0.000 0.246 112 K C -0.498 175.874 176.600 -0.380 0.000 0.955 112 K CA -0.814 55.229 56.287 -0.406 0.000 0.817 112 K CB 1.496 33.464 32.500 -0.886 0.000 1.208 112 K HN -0.162 nan 8.250 nan 0.000 0.432 113 N N 2.543 121.057 118.700 -0.310 0.000 2.415 113 N HA 0.142 4.881 4.740 -0.002 0.000 0.248 113 N C -2.357 172.952 175.510 -0.336 0.000 1.271 113 N CA -1.286 51.574 53.050 -0.317 0.000 0.913 113 N CB 0.049 38.315 38.487 -0.368 0.000 1.129 113 N HN 0.346 nan 8.380 nan 0.000 0.444 114 P HA 0.052 nan 4.420 nan 0.000 0.271 114 P C -0.766 176.469 177.300 -0.109 0.000 1.233 114 P CA 0.262 63.275 63.100 -0.145 0.000 0.789 114 P CB 0.342 32.093 31.700 0.086 0.000 0.951 115 Y N -0.453 119.844 120.300 -0.004 0.000 2.403 115 Y HA 0.278 4.827 4.550 -0.002 0.000 0.323 115 Y C 1.351 177.029 175.900 -0.370 0.000 1.226 115 Y CA -0.346 57.702 58.100 -0.086 0.000 1.235 115 Y CB 0.522 38.915 38.460 -0.111 0.000 1.248 115 Y HN 0.277 nan 8.280 nan 0.000 0.489 116 N N 1.337 119.868 118.700 -0.282 0.000 2.462 116 N HA 0.193 4.932 4.740 -0.002 0.000 0.242 116 N C -1.405 173.914 175.510 -0.317 0.000 1.010 116 N CA 0.028 52.716 53.050 -0.602 0.000 0.939 116 N CB 0.524 38.569 38.487 -0.735 0.000 1.127 116 N HN 0.648 nan 8.380 nan 0.000 0.509 117 T N 1.590 115.984 114.554 -0.268 0.000 2.856 117 T HA 0.740 5.089 4.350 -0.002 0.000 0.283 117 T C -0.488 174.158 174.700 -0.089 0.000 1.008 117 T CA -0.599 61.403 62.100 -0.162 0.000 0.997 117 T CB 1.578 70.376 68.868 -0.116 0.000 0.992 117 T HN 0.528 nan 8.240 nan 0.000 0.454 118 A N 2.936 125.754 122.820 -0.003 0.000 2.365 118 A HA 0.922 5.241 4.320 -0.002 0.000 0.318 118 A C -0.498 177.131 177.584 0.075 0.000 1.091 118 A CA -0.934 51.133 52.037 0.050 0.000 0.763 118 A CB 0.636 19.690 19.000 0.090 0.000 1.248 118 A HN 0.931 nan 8.150 nan 0.000 0.442 119 I N -1.043 119.578 120.570 0.086 0.000 2.785 119 I HA 0.749 4.918 4.170 -0.002 0.000 0.302 119 I C -1.073 175.107 176.117 0.105 0.000 1.069 119 I CA -1.029 60.333 61.300 0.103 0.000 1.045 119 I CB 2.080 40.155 38.000 0.125 0.000 1.236 119 I HN 0.450 nan 8.210 nan 0.000 0.429 120 I N 4.721 125.348 120.570 0.094 0.000 2.406 120 I HA 0.484 4.653 4.170 -0.002 0.000 0.290 120 I C -0.691 175.507 176.117 0.135 0.000 0.999 120 I CA -0.532 60.826 61.300 0.096 0.000 1.124 120 I CB 2.039 40.076 38.000 0.062 0.000 1.289 120 I HN 0.439 nan 8.210 nan 0.000 0.441 121 I N 5.165 125.837 120.570 0.170 0.000 2.404 121 I HA 0.252 4.421 4.170 -0.002 0.000 0.293 121 I C -0.401 175.729 176.117 0.022 0.000 0.992 121 I CA -0.777 60.599 61.300 0.127 0.000 1.149 121 I CB 1.679 39.797 38.000 0.196 0.000 1.315 121 I HN 0.568 nan 8.210 nan 0.000 0.446 122 D N 6.558 126.894 120.400 -0.107 0.000 2.411 122 D HA 0.225 4.864 4.640 -0.002 0.000 0.251 122 D C -2.271 173.760 176.300 -0.448 0.000 1.201 122 D CA -2.295 51.406 54.000 -0.497 0.000 0.996 122 D CB 0.278 40.880 40.800 -0.330 0.000 1.101 122 D HN 0.154 nan 8.370 nan 0.000 0.504 123 P HA -0.034 nan 4.420 nan 0.000 0.236 123 P C 0.386 177.585 177.300 -0.168 0.000 1.172 123 P CA 0.946 63.858 63.100 -0.314 0.000 0.759 123 P CB 0.135 31.655 31.700 -0.301 0.000 0.843 124 Q N -1.401 118.305 119.800 -0.158 0.000 2.319 124 Q HA 0.340 4.678 4.340 -0.002 0.000 0.202 124 Q C 1.283 177.248 176.000 -0.059 0.000 0.896 124 Q CA 0.534 56.286 55.803 -0.086 0.000 0.942 124 Q CB -0.516 28.179 28.738 -0.072 0.000 1.083 124 Q HN 0.138 nan 8.270 nan 0.000 0.510 125 G N 0.499 109.262 108.800 -0.062 0.000 2.198 125 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.257 125 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.257 125 G C -0.517 174.371 174.900 -0.021 0.000 1.042 125 G CA -0.092 44.990 45.100 -0.029 0.000 0.791 125 G HN 0.147 nan 8.290 nan 0.000 0.502 126 E N -0.432 119.753 120.200 -0.026 0.000 2.199 126 E HA 0.451 4.800 4.350 -0.002 0.000 0.269 126 E C 0.548 177.155 176.600 0.011 0.000 0.899 126 E CA -0.968 55.426 56.400 -0.010 0.000 0.772 126 E CB 1.579 31.270 29.700 -0.016 0.000 1.155 126 E HN 0.324 nan 8.360 nan 0.000 0.408 127 I N 4.378 124.961 120.570 0.022 0.000 2.483 127 I HA -0.011 4.158 4.170 -0.002 0.000 0.291 127 I C 1.649 177.788 176.117 0.035 0.000 1.112 127 I CA 0.318 61.642 61.300 0.040 0.000 1.350 127 I CB 0.007 38.029 38.000 0.036 0.000 1.419 127 I HN 0.518 nan 8.210 nan 0.000 0.523 128 I N 4.203 124.803 120.570 0.050 0.000 3.645 128 I HA 0.320 4.488 4.170 -0.002 0.000 0.300 128 I C 0.264 176.407 176.117 0.044 0.000 1.260 128 I CA 0.301 61.629 61.300 0.047 0.000 1.365 128 I CB 0.424 38.465 38.000 0.067 0.000 1.077 128 I HN 0.391 nan 8.210 nan 0.000 0.439 129 L N 1.846 123.099 121.223 0.051 0.000 2.464 129 L HA 0.543 4.882 4.340 -0.002 0.000 0.266 129 L C -1.166 175.738 176.870 0.057 0.000 0.965 129 L CA -0.527 54.342 54.840 0.048 0.000 0.833 129 L CB 2.077 44.160 42.059 0.041 0.000 1.296 129 L HN 0.047 nan 8.230 nan 0.000 0.405 130 K N 3.840 124.274 120.400 0.055 0.000 2.545 130 K HA 0.361 4.680 4.320 -0.002 0.000 0.252 130 K C -2.204 174.447 176.600 0.084 0.000 0.948 130 K CA -0.555 55.761 56.287 0.049 0.000 0.827 130 K CB 1.558 34.060 32.500 0.004 0.000 1.128 130 K HN 0.554 nan 8.250 nan 0.000 0.429 131 Y N 3.416 123.683 120.300 -0.054 0.000 2.376 131 Y HA 0.448 4.997 4.550 -0.002 0.000 0.340 131 Y C -1.170 174.675 175.900 -0.093 0.000 0.965 131 Y CA -0.811 57.251 58.100 -0.064 0.000 1.078 131 Y CB 1.422 39.858 38.460 -0.041 0.000 1.193 131 Y HN 0.521 nan 8.280 nan 0.000 0.452 132 R N 4.874 124.903 120.500 -0.784 0.000 2.295 132 R HA 0.267 4.606 4.340 -0.002 0.000 0.324 132 R C -0.682 175.016 176.300 -1.003 0.000 0.968 132 R CA -1.049 54.616 56.100 -0.726 0.000 0.837 132 R CB 1.267 31.189 30.300 -0.631 0.000 1.133 132 R HN 0.625 nan 8.270 nan 0.000 0.450 133 K N 3.706 123.737 120.400 -0.615 0.000 2.405 133 K HA -0.119 4.200 4.320 -0.002 0.000 0.273 133 K C 0.731 177.233 176.600 -0.164 0.000 1.116 133 K CA 0.194 56.314 56.287 -0.279 0.000 1.155 133 K CB 0.357 32.847 32.500 -0.016 0.000 0.858 133 K HN 0.601 nan 8.250 nan 0.000 0.477 134 L N 4.288 125.451 121.223 -0.101 0.000 2.109 134 L HA -0.053 4.286 4.340 -0.002 0.000 0.207 134 L C 0.349 176.988 176.870 -0.386 0.000 1.086 134 L CA 0.844 55.542 54.840 -0.237 0.000 0.760 134 L CB -0.041 41.893 42.059 -0.208 0.000 0.910 134 L HN 0.529 nan 8.230 nan 0.000 0.437 135 F N 0.007 120.052 119.950 0.158 0.000 2.453 135 F HA 0.369 4.895 4.527 -0.002 0.000 0.358 135 F C -2.295 173.748 175.800 0.405 0.000 1.129 135 F CA -2.540 55.601 58.000 0.235 0.000 1.200 135 F CB 0.277 39.367 39.000 0.149 0.000 1.431 135 F HN -0.274 nan 8.300 nan 0.000 0.503 136 P HA -0.141 nan 4.420 nan 0.000 0.268 136 P C -0.411 177.180 177.300 0.484 0.000 1.204 136 P CA -0.130 63.238 63.100 0.447 0.000 0.768 136 P CB 0.481 32.366 31.700 0.308 0.000 0.842 137 W N 5.449 126.893 121.300 0.241 0.000 2.688 137 W HA 0.057 4.715 4.660 -0.002 0.000 0.402 137 W C -0.382 176.128 176.519 -0.014 0.000 1.188 137 W CA 0.060 57.374 57.345 -0.052 0.000 1.561 137 W CB -1.115 28.391 29.460 0.078 0.000 1.653 137 W HN 0.298 nan 8.180 nan 0.000 0.442 138 N N 6.367 125.035 118.700 -0.054 0.000 2.492 138 N HA 0.298 5.037 4.740 -0.002 0.000 0.289 138 N C -1.526 173.878 175.510 -0.177 0.000 1.133 138 N CA -1.179 51.828 53.050 -0.073 0.000 0.961 138 N CB 0.925 39.432 38.487 0.033 0.000 1.186 138 N HN 0.251 nan 8.380 nan 0.000 0.493 139 P HA 0.228 nan 4.420 nan 0.000 0.261 139 P C 0.958 178.309 177.300 0.086 0.000 1.352 139 P CA 0.136 63.276 63.100 0.066 0.000 0.891 139 P CB 0.390 32.188 31.700 0.162 0.000 1.383 140 I N -0.164 120.302 120.570 -0.172 0.000 2.716 140 I HA 0.043 4.212 4.170 -0.002 0.000 0.259 140 I C 0.311 176.449 176.117 0.035 0.000 1.172 140 I CA 0.519 61.586 61.300 -0.389 0.000 1.478 140 I CB 0.403 37.964 38.000 -0.731 0.000 1.104 140 I HN -0.113 nan 8.210 nan 0.000 0.439 141 E N 2.048 122.250 120.200 0.004 0.000 2.156 141 E HA 0.215 4.564 4.350 -0.002 0.000 0.279 141 E C -1.957 174.339 176.600 -0.508 0.000 0.965 141 E CA -1.820 54.467 56.400 -0.188 0.000 0.789 141 E CB 1.160 30.936 29.700 0.126 0.000 1.098 141 E HN 0.105 nan 8.360 nan 0.000 0.397 142 P HA 0.049 nan 4.420 nan 0.000 0.261 142 P C -0.839 176.036 177.300 -0.709 0.000 1.352 142 P CA -0.239 62.302 63.100 -0.931 0.000 0.891 142 P CB 0.013 30.991 31.700 -1.203 0.000 1.383 143 W N 0.010 121.127 121.300 -0.306 0.000 2.190 143 W HA 0.200 4.859 4.660 -0.002 0.000 0.330 143 W C 0.666 177.107 176.519 -0.131 0.000 1.299 143 W CA -0.893 56.319 57.345 -0.221 0.000 1.215 143 W CB -0.056 29.317 29.460 -0.144 0.000 1.147 143 W HN -0.038 nan 8.180 nan 0.000 0.563 144 Y N 5.436 125.729 120.300 -0.012 0.000 2.442 144 Y HA 0.106 4.654 4.550 -0.002 0.000 0.330 144 Y C -1.394 174.580 175.900 0.124 0.000 1.129 144 Y CA -2.179 55.883 58.100 -0.063 0.000 1.365 144 Y CB 0.234 38.503 38.460 -0.319 0.000 1.233 144 Y HN 0.116 nan 8.280 nan 0.000 0.529 145 P HA -0.001 nan 4.420 nan 0.000 0.264 145 P C 0.005 177.404 177.300 0.164 0.000 1.193 145 P CA 0.155 63.247 63.100 -0.014 0.000 0.763 145 P CB 0.462 32.049 31.700 -0.188 0.000 0.810 146 G N 2.895 111.703 108.800 0.012 0.000 2.554 146 G HA2 0.097 4.056 3.960 -0.002 0.000 0.238 146 G HA3 0.097 4.056 3.960 -0.002 0.000 0.238 146 G C 0.558 175.369 174.900 -0.149 0.000 1.259 146 G CA -0.365 44.638 45.100 -0.163 0.000 0.843 146 G HN 0.603 nan 8.290 nan 0.000 0.582 147 D N 0.267 120.526 120.400 -0.235 0.000 2.469 147 D HA -0.013 4.626 4.640 -0.002 0.000 0.215 147 D C 1.453 177.679 176.300 -0.124 0.000 1.154 147 D CA -0.062 53.865 54.000 -0.122 0.000 0.832 147 D CB 0.046 40.808 40.800 -0.063 0.000 1.008 147 D HN 0.359 nan 8.370 nan 0.000 0.506 148 L N 0.275 121.400 121.223 -0.164 0.000 2.667 148 L HA 0.386 4.725 4.340 -0.002 0.000 0.232 148 L C 1.399 178.266 176.870 -0.005 0.000 1.138 148 L CA 0.073 54.857 54.840 -0.093 0.000 0.921 148 L CB -0.065 41.921 42.059 -0.121 0.000 1.180 148 L HN 0.193 nan 8.230 nan 0.000 0.487 149 G N 1.574 110.377 108.800 0.006 0.000 2.575 149 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.267 149 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.267 149 G C -0.291 174.739 174.900 0.215 0.000 1.264 149 G CA 0.208 45.356 45.100 0.079 0.000 0.935 149 G HN 0.119 nan 8.290 nan 0.000 0.568 150 M N 2.998 122.712 119.600 0.189 0.000 2.065 150 M HA 0.520 4.999 4.480 -0.002 0.000 0.332 150 M C -2.135 174.231 176.300 0.109 0.000 0.988 150 M CA -3.094 52.316 55.300 0.183 0.000 0.944 150 M CB 1.207 33.891 32.600 0.140 0.000 1.357 150 M HN 0.455 nan 8.290 nan 0.000 0.388 151 P HA 0.388 nan 4.420 nan 0.000 0.276 151 P C -1.212 176.108 177.300 0.034 0.000 1.244 151 P CA -0.358 62.783 63.100 0.068 0.000 0.801 151 P CB 1.264 33.010 31.700 0.078 0.000 1.006 152 V N 1.479 121.408 119.914 0.025 0.000 2.709 152 V HA 0.443 4.562 4.120 -0.002 0.000 0.308 152 V C 0.413 176.507 176.094 0.001 0.000 1.062 152 V CA -0.454 61.852 62.300 0.010 0.000 0.901 152 V CB 1.709 33.538 31.823 0.011 0.000 1.003 152 V HN 0.984 nan 8.190 nan 0.000 0.425 153 C N 2.035 121.328 119.300 -0.010 0.000 2.779 153 C HA 0.781 5.240 4.460 -0.002 0.000 0.314 153 C C -0.264 174.702 174.990 -0.040 0.000 1.231 153 C CA -0.818 58.192 59.018 -0.012 0.000 1.652 153 C CB 1.759 29.503 27.740 0.006 0.000 2.198 153 C HN 0.817 nan 8.230 nan 0.000 0.483 154 E N 0.896 121.077 120.200 -0.032 0.000 2.373 154 E HA 0.497 4.846 4.350 -0.002 0.000 0.267 154 E C 0.469 176.995 176.600 -0.125 0.000 1.032 154 E CA 0.538 56.901 56.400 -0.062 0.000 0.889 154 E CB 1.274 30.958 29.700 -0.026 0.000 0.984 154 E HN 1.021 nan 8.360 nan 0.000 0.425 155 G N 2.312 110.945 108.800 -0.278 0.000 3.222 155 G HA2 0.550 4.508 3.960 -0.002 0.000 0.263 155 G HA3 0.550 4.508 3.960 -0.002 0.000 0.263 155 G C -2.652 171.827 174.900 -0.701 0.000 1.312 155 G CA -0.867 43.821 45.100 -0.687 0.000 0.934 155 G HN 0.314 nan 8.290 nan 0.000 0.577 156 P HA 0.292 nan 4.420 nan 0.000 0.276 156 P C 0.754 177.699 177.300 -0.592 0.000 1.261 156 P CA 0.934 63.609 63.100 -0.707 0.000 0.800 156 P CB 0.834 32.049 31.700 -0.808 0.000 1.066 157 G N -0.256 108.419 108.800 -0.209 0.000 2.337 157 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.290 157 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.290 157 G C 0.907 175.837 174.900 0.052 0.000 1.003 157 G CA 0.950 46.077 45.100 0.044 0.000 0.825 157 G HN 1.107 nan 8.290 nan 0.000 0.509 158 G N -1.944 106.832 108.800 -0.040 0.000 2.159 158 G HA2 0.042 4.001 3.960 -0.002 0.000 0.256 158 G HA3 0.042 4.001 3.960 -0.002 0.000 0.256 158 G C 0.800 175.681 174.900 -0.032 0.000 0.977 158 G CA 1.238 46.325 45.100 -0.021 0.000 0.652 158 G HN 2.399 nan 8.290 nan 0.000 0.531 159 S N -0.285 115.365 115.700 -0.083 0.000 2.585 159 S HA 0.641 5.110 4.470 -0.002 0.000 0.273 159 S C 0.012 174.552 174.600 -0.099 0.000 1.339 159 S CA -0.203 57.963 58.200 -0.058 0.000 1.028 159 S CB 1.889 65.036 63.200 -0.089 0.000 0.906 159 S HN 0.234 nan 8.310 nan 0.000 0.528 160 K N 2.360 122.732 120.400 -0.046 0.000 2.449 160 K HA 0.400 4.718 4.320 -0.002 0.000 0.257 160 K C -0.891 175.691 176.600 -0.030 0.000 0.989 160 K CA -0.214 56.044 56.287 -0.048 0.000 0.916 160 K CB 1.205 33.688 32.500 -0.029 0.000 1.136 160 K HN 0.657 nan 8.250 nan 0.000 0.439 161 L N 1.939 123.124 121.223 -0.065 0.000 2.334 161 L HA 0.613 4.951 4.340 -0.002 0.000 0.277 161 L C 0.249 177.105 176.870 -0.023 0.000 1.075 161 L CA -0.680 54.128 54.840 -0.052 0.000 0.804 161 L CB 1.424 43.414 42.059 -0.115 0.000 1.174 161 L HN 0.554 nan 8.230 nan 0.000 0.438 162 A N 2.792 125.609 122.820 -0.005 0.000 2.515 162 A HA 0.743 5.062 4.320 -0.002 0.000 0.298 162 A C -1.440 176.044 177.584 -0.167 0.000 1.059 162 A CA -0.524 51.495 52.037 -0.031 0.000 0.698 162 A CB 2.235 21.285 19.000 0.085 0.000 1.289 162 A HN 0.419 nan 8.150 nan 0.000 0.404 163 V N 1.892 121.634 119.914 -0.287 0.000 2.540 163 V HA 0.648 4.767 4.120 -0.002 0.000 0.302 163 V C -0.117 175.573 176.094 -0.672 0.000 1.035 163 V CA -0.297 61.757 62.300 -0.409 0.000 0.873 163 V CB 0.954 32.645 31.823 -0.220 0.000 0.992 163 V HN 1.686 nan 8.190 nan 0.000 0.428 164 C N 5.837 124.763 119.300 -0.624 0.000 2.595 164 C HA 0.808 5.267 4.460 -0.002 0.000 0.338 164 C C -0.344 174.577 174.990 -0.116 0.000 1.219 164 C CA -1.006 57.758 59.018 -0.423 0.000 1.811 164 C CB 0.918 28.487 27.740 -0.286 0.000 2.313 164 C HN 0.786 nan 8.230 nan 0.000 0.499 165 I N 2.942 123.584 120.570 0.119 0.000 2.410 165 I HA 0.369 4.538 4.170 -0.002 0.000 0.286 165 I C 1.175 177.379 176.117 0.145 0.000 1.009 165 I CA 0.444 61.821 61.300 0.129 0.000 1.111 165 I CB 1.686 39.779 38.000 0.156 0.000 1.262 165 I HN 1.200 nan 8.210 nan 0.000 0.443 166 S N 3.927 119.707 115.700 0.133 0.000 4.157 166 S HA -0.496 3.972 4.470 -0.002 0.000 0.538 166 S C 1.652 176.322 174.600 0.116 0.000 1.384 166 S CA 1.997 60.284 58.200 0.145 0.000 3.765 166 S CB -1.068 62.182 63.200 0.083 0.000 1.819 166 S HN 0.914 nan 8.310 nan 0.000 0.455 167 H N 2.923 121.975 119.070 -0.029 0.000 2.489 167 H HA 0.006 4.561 4.556 -0.002 0.000 0.295 167 H C 1.565 176.946 175.328 0.090 0.000 1.082 167 H CA 2.114 58.144 56.048 -0.031 0.000 1.295 167 H CB -0.851 28.942 29.762 0.051 0.000 1.380 167 H HN 0.561 nan 8.280 nan 0.000 0.548 168 D N -0.442 119.979 120.400 0.035 0.000 2.149 168 D HA -0.112 4.526 4.640 -0.002 0.000 0.198 168 D C 2.280 178.555 176.300 -0.042 0.000 0.990 168 D CA 1.429 55.450 54.000 0.035 0.000 0.839 168 D CB -0.832 40.108 40.800 0.232 0.000 0.948 168 D HN 0.632 nan 8.370 nan 0.000 0.460 169 G N -0.109 108.688 108.800 -0.005 0.000 2.559 169 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.216 169 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.216 169 G C 1.329 176.210 174.900 -0.032 0.000 1.126 169 G CA 0.170 45.277 45.100 0.013 0.000 0.778 169 G HN 0.137 nan 8.290 nan 0.000 0.543 170 M N 0.534 120.078 119.600 -0.093 0.000 2.556 170 M HA 0.266 4.745 4.480 -0.002 0.000 0.245 170 M C 0.270 176.484 176.300 -0.144 0.000 1.128 170 M CA 0.209 55.461 55.300 -0.080 0.000 1.069 170 M CB -0.076 32.506 32.600 -0.030 0.000 1.469 170 M HN -0.000 nan 8.290 nan 0.000 0.494 171 I N 2.945 123.370 120.570 -0.241 0.000 2.306 171 I HA 0.164 4.332 4.170 -0.002 0.000 0.288 171 I C -1.387 174.640 176.117 -0.150 0.000 1.036 171 I CA -1.875 59.243 61.300 -0.303 0.000 1.221 171 I CB 0.506 38.106 38.000 -0.668 0.000 1.385 171 I HN -0.073 nan 8.210 nan 0.000 0.472 172 P HA -0.123 nan 4.420 nan 0.000 0.218 172 P C 1.030 178.290 177.300 -0.066 0.000 1.149 172 P CA 1.277 64.352 63.100 -0.041 0.000 0.817 172 P CB 0.593 32.280 31.700 -0.022 0.000 0.785 173 E N -0.206 119.956 120.200 -0.063 0.000 2.118 173 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 173 E C 1.973 178.559 176.600 -0.023 0.000 0.992 173 E CA 0.702 57.083 56.400 -0.032 0.000 0.804 173 E CB -1.049 28.660 29.700 0.016 0.000 0.741 173 E HN 0.120 nan 8.360 nan 0.000 0.458 174 L N 0.308 121.523 121.223 -0.013 0.000 2.056 174 L HA -0.032 4.307 4.340 -0.002 0.000 0.207 174 L C 2.036 178.893 176.870 -0.021 0.000 1.078 174 L CA 1.917 56.795 54.840 0.064 0.000 0.749 174 L CB -0.804 41.342 42.059 0.145 0.000 0.901 174 L HN 0.115 nan 8.230 nan 0.000 0.433 175 A N -0.579 122.154 122.820 -0.144 0.000 1.933 175 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 175 A C 2.430 179.816 177.584 -0.330 0.000 1.175 175 A CA 1.656 53.400 52.037 -0.488 0.000 0.628 175 A CB -0.554 18.193 19.000 -0.422 0.000 0.814 175 A HN 0.446 nan 8.150 nan 0.000 0.444 176 R N 0.186 120.589 120.500 -0.161 0.000 2.081 176 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 176 R C 2.007 178.282 176.300 -0.042 0.000 1.131 176 R CA 1.960 58.001 56.100 -0.098 0.000 0.960 176 R CB -0.434 29.814 30.300 -0.087 0.000 0.856 176 R HN 0.535 nan 8.270 nan 0.000 0.436 177 E N 0.048 120.228 120.200 -0.033 0.000 2.051 177 E HA -0.115 4.233 4.350 -0.002 0.000 0.192 177 E C 1.748 178.393 176.600 0.074 0.000 0.991 177 E CA 1.855 58.275 56.400 0.033 0.000 0.799 177 E CB -0.491 29.236 29.700 0.045 0.000 0.748 177 E HN 0.374 nan 8.360 nan 0.000 0.449 178 A N 0.933 123.762 122.820 0.015 0.000 1.883 178 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 178 A C 2.494 180.082 177.584 0.006 0.000 1.186 178 A CA 2.567 54.620 52.037 0.026 0.000 0.624 178 A CB -1.255 17.777 19.000 0.053 0.000 0.822 178 A HN 0.424 nan 8.150 nan 0.000 0.444 179 A N -1.972 120.818 122.820 -0.050 0.000 1.933 179 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 179 A C 2.131 179.731 177.584 0.026 0.000 1.175 179 A CA 1.652 53.667 52.037 -0.036 0.000 0.628 179 A CB -0.780 18.173 19.000 -0.078 0.000 0.814 179 A HN 0.716 nan 8.150 nan 0.000 0.444 180 Y N 0.452 120.716 120.300 -0.060 0.000 2.274 180 Y HA -0.101 4.448 4.550 -0.002 0.000 0.290 180 Y C 1.722 177.606 175.900 -0.028 0.000 1.145 180 Y CA 1.975 60.052 58.100 -0.039 0.000 1.203 180 Y CB -0.042 38.396 38.460 -0.037 0.000 0.984 180 Y HN 0.249 nan 8.280 nan 0.000 0.533 181 K N -0.883 119.540 120.400 0.037 0.000 2.410 181 K HA 0.261 4.580 4.320 -0.002 0.000 0.200 181 K C 0.983 177.555 176.600 -0.047 0.000 1.023 181 K CA 0.545 56.819 56.287 -0.022 0.000 1.149 181 K CB 0.235 32.764 32.500 0.048 0.000 0.859 181 K HN 0.439 nan 8.250 nan 0.000 0.514 182 G N 0.937 109.702 108.800 -0.058 0.000 2.211 182 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.201 182 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.201 182 G C 0.208 175.087 174.900 -0.034 0.000 0.997 182 G CA -0.253 44.813 45.100 -0.058 0.000 0.652 182 G HN 0.374 nan 8.290 nan 0.000 0.500 183 C N 2.639 121.932 119.300 -0.012 0.000 2.638 183 C HA 0.541 5.000 4.460 -0.002 0.000 0.410 183 C C 1.646 176.644 174.990 0.014 0.000 1.404 183 C CA 0.744 59.771 59.018 0.014 0.000 1.651 183 C CB -0.494 27.278 27.740 0.053 0.000 2.495 183 C HN 0.624 nan 8.230 nan 0.000 0.606 184 N N 3.456 122.179 118.700 0.039 0.000 2.197 184 N HA 0.138 4.877 4.740 -0.002 0.000 0.201 184 N C -0.675 174.941 175.510 0.176 0.000 1.148 184 N CA 0.072 53.166 53.050 0.073 0.000 0.883 184 N CB 0.312 38.830 38.487 0.053 0.000 1.012 184 N HN 0.397 nan 8.380 nan 0.000 0.507 185 V N 1.717 121.725 119.914 0.156 0.000 2.419 185 V HA 0.258 4.377 4.120 -0.002 0.000 0.287 185 V C -1.611 174.588 176.094 0.176 0.000 1.017 185 V CA -0.903 61.508 62.300 0.185 0.000 0.844 185 V CB 0.711 32.626 31.823 0.153 0.000 1.011 185 V HN 0.115 nan 8.190 nan 0.000 0.429 186 Y N 5.919 126.235 120.300 0.028 0.000 2.404 186 Y HA 0.603 5.152 4.550 -0.002 0.000 0.344 186 Y C 0.053 175.930 175.900 -0.039 0.000 0.970 186 Y CA -1.073 57.014 58.100 -0.022 0.000 1.180 186 Y CB 0.861 39.305 38.460 -0.028 0.000 1.138 186 Y HN 0.553 nan 8.280 nan 0.000 0.510 187 I N 6.850 127.241 120.570 -0.299 0.000 2.365 187 I HA 0.379 4.548 4.170 -0.002 0.000 0.291 187 I C -0.002 175.849 176.117 -0.443 0.000 1.004 187 I CA -0.501 60.629 61.300 -0.283 0.000 1.311 187 I CB 1.072 38.961 38.000 -0.186 0.000 1.401 187 I HN 0.432 nan 8.210 nan 0.000 0.491 188 R N 7.812 128.141 120.500 -0.285 0.000 2.320 188 R HA 0.493 4.832 4.340 -0.002 0.000 0.319 188 R C -0.908 175.384 176.300 -0.014 0.000 0.969 188 R CA -0.675 55.304 56.100 -0.201 0.000 0.857 188 R CB 0.917 31.104 30.300 -0.188 0.000 1.160 188 R HN 0.729 nan 8.270 nan 0.000 0.491 189 I N 0.811 121.372 120.570 -0.014 0.000 2.315 189 I HA 0.419 4.588 4.170 -0.002 0.000 0.291 189 I C -0.448 175.725 176.117 0.093 0.000 1.006 189 I CA -0.153 61.172 61.300 0.041 0.000 1.265 189 I CB 1.909 39.902 38.000 -0.011 0.000 1.387 189 I HN 0.299 nan 8.210 nan 0.000 0.475 190 S N 3.739 119.526 115.700 0.146 0.000 2.500 190 S HA 0.752 5.221 4.470 -0.002 0.000 0.301 190 S C 0.534 175.203 174.600 0.114 0.000 1.092 190 S CA -0.153 58.131 58.200 0.139 0.000 1.030 190 S CB 1.557 64.873 63.200 0.194 0.000 1.031 190 S HN 0.927 nan 8.310 nan 0.000 0.483 191 G N 2.330 111.259 108.800 0.215 0.000 2.542 191 G HA2 0.109 4.068 3.960 -0.002 0.000 0.211 191 G HA3 0.109 4.068 3.960 -0.002 0.000 0.211 191 G C 0.535 175.655 174.900 0.367 0.000 1.702 191 G CA 0.529 45.899 45.100 0.450 0.000 0.935 191 G HN 0.931 nan 8.290 nan 0.000 0.509 192 Y N 0.127 120.503 120.300 0.126 0.000 2.612 192 Y HA 0.460 5.009 4.550 -0.002 0.000 0.250 192 Y C 1.273 177.149 175.900 -0.040 0.000 1.175 192 Y CA 0.070 58.155 58.100 -0.025 0.000 1.205 192 Y CB -0.019 38.415 38.460 -0.043 0.000 1.201 192 Y HN 0.156 nan 8.280 nan 0.000 0.532 193 S N 1.218 116.691 115.700 -0.378 0.000 3.772 193 S HA -0.014 4.454 4.470 -0.002 0.000 0.191 193 S C 0.357 174.780 174.600 -0.296 0.000 1.060 193 S CA 0.258 58.037 58.200 -0.702 0.000 1.051 193 S CB -0.824 61.885 63.200 -0.818 0.000 1.578 193 S HN 0.496 nan 8.310 nan 0.000 0.481 194 T N 1.100 115.617 114.554 -0.060 0.000 2.881 194 T HA 0.286 4.635 4.350 -0.002 0.000 0.278 194 T C 0.751 175.542 174.700 0.153 0.000 0.982 194 T CA -0.124 62.046 62.100 0.116 0.000 0.989 194 T CB 0.414 69.504 68.868 0.371 0.000 1.058 194 T HN 0.609 nan 8.240 nan 0.000 0.529 195 Q N -0.802 119.088 119.800 0.150 0.000 2.281 195 Q HA -0.153 4.185 4.340 -0.002 0.000 0.148 195 Q C 0.986 177.063 176.000 0.128 0.000 1.069 195 Q CA 1.836 57.721 55.803 0.137 0.000 1.297 195 Q CB -2.416 26.416 28.738 0.158 0.000 1.268 195 Q HN 0.601 nan 8.270 nan 0.000 0.952 196 V N 1.657 121.649 119.914 0.130 0.000 3.164 196 V HA 0.113 4.232 4.120 -0.002 0.000 0.388 196 V C 1.544 177.719 176.094 0.134 0.000 1.279 196 V CA 0.795 63.177 62.300 0.136 0.000 1.426 196 V CB -0.344 31.569 31.823 0.148 0.000 1.330 196 V HN 0.249 nan 8.190 nan 0.000 0.511 197 N N 1.638 120.406 118.700 0.114 0.000 2.171 197 N HA -0.135 4.604 4.740 -0.002 0.000 0.184 197 N C 1.453 177.066 175.510 0.172 0.000 1.021 197 N CA 1.582 54.707 53.050 0.124 0.000 0.854 197 N CB 0.119 38.651 38.487 0.075 0.000 0.994 197 N HN 0.443 nan 8.380 nan 0.000 0.426 198 D N -0.026 120.449 120.400 0.126 0.000 2.144 198 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 198 D C 1.574 177.947 176.300 0.121 0.000 0.978 198 D CA 0.982 55.046 54.000 0.107 0.000 0.833 198 D CB -0.173 40.671 40.800 0.074 0.000 0.961 198 D HN 0.397 nan 8.370 nan 0.000 0.470 199 Q N -0.961 118.923 119.800 0.140 0.000 2.378 199 Q HA -0.034 4.305 4.340 -0.002 0.000 0.205 199 Q C 1.624 177.720 176.000 0.160 0.000 0.954 199 Q CA 0.311 56.192 55.803 0.129 0.000 0.901 199 Q CB -0.182 28.633 28.738 0.129 0.000 0.981 199 Q HN 0.378 nan 8.270 nan 0.000 0.483 200 W N 0.359 121.668 121.300 0.015 0.000 2.409 200 W HA -0.012 4.647 4.660 -0.002 0.000 0.299 200 W C 1.331 177.856 176.519 0.011 0.000 1.203 200 W CA 1.042 58.390 57.345 0.005 0.000 1.298 200 W CB -0.023 29.436 29.460 -0.001 0.000 1.127 200 W HN 0.062 nan 8.180 nan 0.000 0.528 201 I N -0.087 120.578 120.570 0.158 0.000 2.252 201 I HA -0.269 3.899 4.170 -0.002 0.000 0.245 201 I C 2.309 178.396 176.117 -0.050 0.000 1.102 201 I CA 1.002 62.315 61.300 0.021 0.000 1.385 201 I CB -0.767 37.286 38.000 0.088 0.000 1.064 201 I HN -0.003 nan 8.210 nan 0.000 0.414 202 L N 0.609 121.827 121.223 -0.008 0.000 2.017 202 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 202 L C 2.696 179.537 176.870 -0.047 0.000 1.073 202 L CA 2.551 57.380 54.840 -0.019 0.000 0.745 202 L CB -1.020 41.048 42.059 0.015 0.000 0.894 202 L HN 0.413 nan 8.230 nan 0.000 0.432 203 T N -3.134 111.385 114.554 -0.057 0.000 2.867 203 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 203 T C 1.802 176.433 174.700 -0.114 0.000 1.057 203 T CA 1.184 63.244 62.100 -0.066 0.000 1.136 203 T CB -0.699 68.138 68.868 -0.052 0.000 0.874 203 T HN 0.340 nan 8.240 nan 0.000 0.466 204 N N 1.547 120.115 118.700 -0.220 0.000 2.166 204 N HA 0.001 4.739 4.740 -0.002 0.000 0.186 204 N C 2.116 177.555 175.510 -0.119 0.000 1.019 204 N CA 0.987 53.899 53.050 -0.231 0.000 0.856 204 N CB -0.289 37.946 38.487 -0.420 0.000 0.993 204 N HN 0.524 nan 8.380 nan 0.000 0.426 205 R N 0.486 120.923 120.500 -0.106 0.000 2.066 205 R HA -0.028 4.311 4.340 -0.002 0.000 0.232 205 R C 2.472 178.742 176.300 -0.050 0.000 1.131 205 R CA 1.561 57.620 56.100 -0.070 0.000 0.955 205 R CB -0.325 29.930 30.300 -0.075 0.000 0.851 205 R HN 0.330 nan 8.270 nan 0.000 0.432 206 S N 0.953 116.605 115.700 -0.080 0.000 2.383 206 S HA -0.090 4.379 4.470 -0.002 0.000 0.227 206 S C 1.676 176.159 174.600 -0.194 0.000 1.026 206 S CA 1.035 59.129 58.200 -0.177 0.000 0.981 206 S CB -0.278 62.843 63.200 -0.131 0.000 0.818 206 S HN 0.214 nan 8.310 nan 0.000 0.472 207 N N 2.700 121.368 118.700 -0.053 0.000 2.149 207 N HA 0.027 4.766 4.740 -0.002 0.000 0.188 207 N C 1.933 177.412 175.510 -0.051 0.000 1.019 207 N CA 1.544 54.578 53.050 -0.028 0.000 0.857 207 N CB -0.943 37.547 38.487 0.005 0.000 0.997 207 N HN 0.652 nan 8.380 nan 0.000 0.426 208 A N 0.845 123.655 122.820 -0.016 0.000 1.855 208 A HA -0.132 4.186 4.320 -0.002 0.000 0.215 208 A C 2.126 179.737 177.584 0.045 0.000 1.191 208 A CA 1.085 53.128 52.037 0.011 0.000 0.613 208 A CB -1.157 17.853 19.000 0.017 0.000 0.829 208 A HN 0.608 nan 8.150 nan 0.000 0.442 209 W N 0.271 121.492 121.300 -0.132 0.000 2.358 209 W HA -0.215 4.445 4.660 -0.001 0.000 0.303 209 W C 1.908 178.416 176.519 -0.018 0.000 1.208 209 W CA 1.910 59.196 57.345 -0.098 0.000 1.274 209 W CB -0.520 28.845 29.460 -0.158 0.000 1.138 209 W HN 0.522 nan 8.180 nan 0.000 0.515 210 H N 0.397 119.305 119.070 -0.271 0.000 2.422 210 H HA -0.098 4.456 4.556 -0.002 0.000 0.298 210 H C 1.408 176.531 175.328 -0.341 0.000 1.098 210 H CA 1.562 57.380 56.048 -0.383 0.000 1.315 210 H CB -0.428 29.238 29.762 -0.161 0.000 1.382 210 H HN 0.317 nan 8.280 nan 0.000 0.523 211 N N -0.218 118.402 118.700 -0.134 0.000 2.171 211 N HA 0.073 4.811 4.740 -0.002 0.000 0.212 211 N C 0.151 175.572 175.510 -0.149 0.000 1.184 211 N CA -0.029 52.943 53.050 -0.130 0.000 0.888 211 N CB 1.551 39.963 38.487 -0.125 0.000 1.038 211 N HN 0.148 nan 8.380 nan 0.000 0.517 212 L N 1.203 122.328 121.223 -0.163 0.000 3.601 212 L HA -0.208 4.131 4.340 -0.002 0.000 0.469 212 L C -0.300 176.499 176.870 -0.117 0.000 1.294 212 L CA 0.480 55.231 54.840 -0.148 0.000 0.829 212 L CB -1.666 40.208 42.059 -0.310 0.000 1.628 212 L HN 0.313 nan 8.230 nan 0.000 0.868 213 M N -2.569 117.011 119.600 -0.033 0.000 2.575 213 M HA 0.585 5.064 4.480 -0.002 0.000 0.284 213 M C -0.676 175.654 176.300 0.051 0.000 1.253 213 M CA -0.998 54.309 55.300 0.012 0.000 0.861 213 M CB 1.719 34.326 32.600 0.012 0.000 1.733 213 M HN -0.063 nan 8.290 nan 0.000 0.462 214 Y N 1.064 121.431 120.300 0.112 0.000 2.411 214 Y HA 0.398 4.947 4.550 -0.002 0.000 0.333 214 Y C 0.835 176.780 175.900 0.075 0.000 1.186 214 Y CA 0.569 58.721 58.100 0.086 0.000 1.381 214 Y CB 0.913 39.404 38.460 0.053 0.000 1.273 214 Y HN 0.692 nan 8.280 nan 0.000 0.546 215 T N -0.152 114.521 114.554 0.199 0.000 2.807 215 T HA 0.703 5.052 4.350 -0.002 0.000 0.279 215 T C -1.048 173.686 174.700 0.056 0.000 0.993 215 T CA -0.898 61.281 62.100 0.132 0.000 0.970 215 T CB 1.128 70.044 68.868 0.081 0.000 0.950 215 T HN 0.308 nan 8.240 nan 0.000 0.441 216 V N 3.055 122.971 119.914 0.004 0.000 2.349 216 V HA 0.574 4.692 4.120 -0.002 0.000 0.284 216 V C -0.230 175.822 176.094 -0.070 0.000 1.014 216 V CA -0.677 61.601 62.300 -0.037 0.000 0.826 216 V CB 1.178 32.974 31.823 -0.045 0.000 1.009 216 V HN 1.102 nan 8.190 nan 0.000 0.431 217 S N 3.324 118.980 115.700 -0.072 0.000 2.536 217 S HA 0.830 5.299 4.470 -0.002 0.000 0.298 217 S C -0.768 173.961 174.600 0.216 0.000 1.083 217 S CA -0.706 57.473 58.200 -0.034 0.000 0.995 217 S CB 2.394 65.365 63.200 -0.381 0.000 1.058 217 S HN 0.585 nan 8.310 nan 0.000 0.488 218 V N 2.507 122.637 119.914 0.361 0.000 2.851 218 V HA 0.575 4.694 4.120 -0.002 0.000 0.307 218 V C -1.353 174.899 176.094 0.262 0.000 1.129 218 V CA -0.650 61.854 62.300 0.340 0.000 0.932 218 V CB 2.219 34.113 31.823 0.118 0.000 1.024 218 V HN 0.950 nan 8.190 nan 0.000 0.426 219 N N 3.730 122.445 118.700 0.024 0.000 2.384 219 N HA 0.620 5.359 4.740 -0.002 0.000 0.301 219 N C -0.902 174.597 175.510 -0.018 0.000 1.133 219 N CA -0.678 52.279 53.050 -0.155 0.000 0.853 219 N CB 1.521 39.628 38.487 -0.634 0.000 1.241 219 N HN 0.661 nan 8.380 nan 0.000 0.502 220 L N 2.320 123.570 121.223 0.045 0.000 2.525 220 L HA 0.154 4.493 4.340 -0.002 0.000 0.278 220 L C 0.844 177.771 176.870 0.095 0.000 1.218 220 L CA 0.676 55.579 54.840 0.105 0.000 0.878 220 L CB 0.520 42.667 42.059 0.146 0.000 1.127 220 L HN 0.849 nan 8.230 nan 0.000 0.492 221 A N 3.396 126.259 122.820 0.072 0.000 2.085 221 A HA 0.520 4.839 4.320 -0.002 0.000 0.208 221 A C 0.869 178.524 177.584 0.119 0.000 1.191 221 A CA 0.676 52.769 52.037 0.093 0.000 0.799 221 A CB -0.292 18.716 19.000 0.012 0.000 0.877 221 A HN 0.744 nan 8.150 nan 0.000 0.473 229 Y N -0.398 120.022 120.300 0.199 0.000 2.400 229 Y HA 0.499 5.048 4.550 -0.002 0.000 0.335 229 Y C -0.436 175.250 175.900 -0.357 0.000 1.066 229 Y CA -0.825 57.252 58.100 -0.038 0.000 1.285 229 Y CB 0.345 38.748 38.460 -0.095 0.000 1.103 229 Y HN -0.025 nan 8.280 nan 0.000 0.490 230 F N -0.560 119.458 119.950 0.113 0.000 2.764 230 F HA 0.387 4.913 4.527 -0.002 0.000 0.342 230 F C 1.350 177.122 175.800 -0.046 0.000 0.873 230 F CA -0.239 57.785 58.000 0.041 0.000 1.086 230 F CB 0.663 39.684 39.000 0.035 0.000 0.937 230 F HN 0.509 nan 8.300 nan 0.000 0.623 231 G N 0.516 109.380 108.800 0.106 0.000 2.441 231 G HA2 0.640 4.598 3.960 -0.002 0.000 0.334 231 G HA3 0.640 4.598 3.960 -0.002 0.000 0.334 231 G C -0.868 174.015 174.900 -0.028 0.000 1.161 231 G CA -0.231 44.834 45.100 -0.058 0.000 0.935 231 G HN 0.119 nan 8.290 nan 0.000 0.488 232 E N 0.783 120.932 120.200 -0.084 0.000 2.923 232 E HA 0.279 4.628 4.350 -0.002 0.000 0.266 232 E C 0.386 177.180 176.600 0.325 0.000 1.157 232 E CA -0.729 55.741 56.400 0.116 0.000 0.795 232 E CB 1.323 31.108 29.700 0.142 0.000 1.454 232 E HN 0.675 nan 8.360 nan 0.000 0.386 233 G N 1.969 110.916 108.800 0.245 0.000 2.368 233 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.233 233 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.233 233 G C -0.146 174.885 174.900 0.218 0.000 1.267 233 G CA 0.397 45.653 45.100 0.260 0.000 0.873 233 G HN 0.372 nan 8.290 nan 0.000 0.539 234 Q N 0.991 120.882 119.800 0.151 0.000 2.284 234 Q HA 0.472 4.811 4.340 -0.002 0.000 0.269 234 Q C -1.292 174.699 176.000 -0.015 0.000 1.026 234 Q CA -0.704 55.126 55.803 0.046 0.000 0.831 234 Q CB 1.686 30.407 28.738 -0.028 0.000 1.322 234 Q HN 0.539 nan 8.270 nan 0.000 0.419 235 I N 3.224 123.790 120.570 -0.005 0.000 2.382 235 I HA 0.432 4.601 4.170 -0.002 0.000 0.286 235 I C -0.760 175.369 176.117 0.020 0.000 1.002 235 I CA -0.712 60.589 61.300 0.001 0.000 1.135 235 I CB 1.483 39.475 38.000 -0.014 0.000 1.288 235 I HN 0.603 nan 8.210 nan 0.000 0.448 236 C N 4.857 124.180 119.300 0.039 0.000 2.382 236 C HA 0.400 4.859 4.460 -0.002 0.000 0.327 236 C C 0.580 175.591 174.990 0.035 0.000 1.250 236 C CA -0.712 58.315 59.018 0.014 0.000 1.707 236 C CB 1.009 28.733 27.740 -0.026 0.000 2.272 236 C HN 0.689 nan 8.230 nan 0.000 0.506 237 N N 0.810 119.460 118.700 -0.084 0.000 2.371 237 N HA 0.119 4.858 4.740 -0.002 0.000 0.243 237 N C 0.735 175.984 175.510 -0.435 0.000 1.287 237 N CA -0.564 52.280 53.050 -0.343 0.000 0.911 237 N CB 0.246 38.512 38.487 -0.369 0.000 1.142 237 N HN 0.605 nan 8.380 nan 0.000 0.451 238 F N -0.419 119.188 119.950 -0.571 0.000 2.583 238 F HA 0.070 4.596 4.527 -0.002 0.000 0.297 238 F C 1.168 176.918 175.800 -0.084 0.000 1.131 238 F CA 0.312 58.085 58.000 -0.378 0.000 1.467 238 F CB -0.416 38.292 39.000 -0.487 0.000 1.097 238 F HN 0.421 nan 8.300 nan 0.000 0.586 239 D N -0.709 119.533 120.400 -0.264 0.000 2.368 239 D HA 0.227 4.865 4.640 -0.002 0.000 0.218 239 D C 1.781 178.145 176.300 0.105 0.000 1.112 239 D CA 0.327 54.424 54.000 0.162 0.000 0.834 239 D CB 0.003 40.836 40.800 0.056 0.000 0.953 239 D HN 0.410 nan 8.370 nan 0.000 0.505 240 G N 0.002 108.820 108.800 0.029 0.000 2.175 240 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.244 240 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.244 240 G C 0.330 175.176 174.900 -0.090 0.000 0.982 240 G CA 0.284 45.380 45.100 -0.006 0.000 0.641 240 G HN 0.439 nan 8.290 nan 0.000 0.527 241 T N 2.412 116.893 114.554 -0.123 0.000 2.794 241 T HA 0.484 4.833 4.350 -0.002 0.000 0.296 241 T C 0.601 175.254 174.700 -0.078 0.000 0.949 241 T CA 0.500 62.533 62.100 -0.111 0.000 1.101 241 T CB 1.379 70.172 68.868 -0.124 0.000 0.905 241 T HN 0.236 nan 8.240 nan 0.000 0.516 242 T N 4.522 119.042 114.554 -0.058 0.000 2.799 242 T HA 0.161 4.510 4.350 -0.002 0.000 0.296 242 T C 1.395 176.084 174.700 -0.018 0.000 0.947 242 T CA -0.226 61.855 62.100 -0.033 0.000 1.141 242 T CB 0.218 69.072 68.868 -0.025 0.000 0.891 242 T HN 0.430 nan 8.240 nan 0.000 0.533 243 L N 3.373 124.595 121.223 -0.001 0.000 2.316 243 L HA 0.258 4.597 4.340 -0.002 0.000 0.207 243 L C 0.193 177.073 176.870 0.017 0.000 1.070 243 L CA 0.247 55.095 54.840 0.013 0.000 0.820 243 L CB 0.325 42.406 42.059 0.036 0.000 0.992 243 L HN 0.373 nan 8.230 nan 0.000 0.466 244 V N -0.115 119.809 119.914 0.017 0.000 2.623 244 V HA 0.431 4.550 4.120 -0.002 0.000 0.304 244 V C -1.142 174.977 176.094 0.042 0.000 1.054 244 V CA -0.576 61.740 62.300 0.026 0.000 0.882 244 V CB 1.836 33.664 31.823 0.008 0.000 1.002 244 V HN 0.070 nan 8.190 nan 0.000 0.424 245 Q N 2.448 122.288 119.800 0.066 0.000 2.310 245 Q HA 0.711 5.050 4.340 -0.002 0.000 0.270 245 Q C -0.158 175.929 176.000 0.144 0.000 1.025 245 Q CA 0.014 55.872 55.803 0.091 0.000 0.772 245 Q CB 2.023 30.801 28.738 0.067 0.000 1.253 245 Q HN 0.987 nan 8.270 nan 0.000 0.450 246 G N 2.471 111.367 108.800 0.161 0.000 2.451 246 G HA2 0.338 4.297 3.960 -0.002 0.000 0.303 246 G HA3 0.338 4.297 3.960 -0.002 0.000 0.303 246 G C -0.441 174.608 174.900 0.248 0.000 1.166 246 G CA -0.247 44.980 45.100 0.211 0.000 0.884 246 G HN 0.735 nan 8.290 nan 0.000 0.514 247 H N -0.132 118.983 119.070 0.075 0.000 2.689 247 H HA 0.257 4.812 4.556 -0.002 0.000 0.240 247 H C 0.609 175.980 175.328 0.072 0.000 1.561 247 H CA -0.435 55.654 56.048 0.068 0.000 1.600 247 H CB 1.114 30.911 29.762 0.058 0.000 1.620 247 H HN 0.291 nan 8.280 nan 0.000 0.865 248 R N 0.681 121.309 120.500 0.214 0.000 2.515 248 R HA 0.156 4.495 4.340 -0.002 0.000 0.294 248 R C -0.399 176.027 176.300 0.210 0.000 1.021 248 R CA -0.213 55.976 56.100 0.149 0.000 1.081 248 R CB 0.078 30.428 30.300 0.083 0.000 1.263 248 R HN 0.391 nan 8.270 nan 0.000 0.557 249 N N 1.847 120.674 118.700 0.212 0.000 2.498 249 N HA 0.229 4.968 4.740 -0.002 0.000 0.287 249 N C -2.629 172.953 175.510 0.120 0.000 1.097 249 N CA -1.625 51.566 53.050 0.235 0.000 0.973 249 N CB 1.368 39.975 38.487 0.199 0.000 1.153 249 N HN -0.165 nan 8.380 nan 0.000 0.472 250 P HA 0.031 nan 4.420 nan 0.000 0.272 250 P C -0.381 176.909 177.300 -0.017 0.000 1.223 250 P CA 0.134 63.123 63.100 -0.184 0.000 0.784 250 P CB 0.239 31.700 31.700 -0.398 0.000 0.923 251 W N -1.576 119.727 121.300 0.004 0.000 2.062 251 W HA -0.199 4.460 4.660 -0.002 0.000 0.257 251 W C 0.207 176.757 176.519 0.051 0.000 1.024 251 W CA 0.092 57.452 57.345 0.025 0.000 0.471 251 W CB -2.061 27.401 29.460 0.003 0.000 2.039 251 W HN 0.406 nan 8.180 nan 0.000 1.321 252 E N 1.248 121.576 120.200 0.214 0.000 2.415 252 E HA 0.071 4.420 4.350 -0.002 0.000 0.260 252 E C 0.478 177.161 176.600 0.138 0.000 1.016 252 E CA -0.036 56.461 56.400 0.162 0.000 0.924 252 E CB 0.289 30.068 29.700 0.131 0.000 0.961 252 E HN -0.061 nan 8.360 nan 0.000 0.459 253 I N 4.819 125.464 120.570 0.125 0.000 2.307 253 I HA 0.134 4.303 4.170 -0.002 0.000 0.289 253 I C -0.023 176.095 176.117 0.003 0.000 1.021 253 I CA -0.561 60.774 61.300 0.059 0.000 1.224 253 I CB 0.866 38.913 38.000 0.078 0.000 1.376 253 I HN 0.176 nan 8.210 nan 0.000 0.470 254 V N 6.759 126.659 119.914 -0.022 0.000 2.389 254 V HA 0.301 4.420 4.120 -0.002 0.000 0.264 254 V C 0.735 176.760 176.094 -0.115 0.000 1.049 254 V CA -0.157 62.124 62.300 -0.032 0.000 0.932 254 V CB 1.087 32.917 31.823 0.013 0.000 1.011 254 V HN 0.916 nan 8.190 nan 0.000 0.475 255 T N 2.020 116.490 114.554 -0.140 0.000 2.908 255 T HA 0.921 5.270 4.350 -0.002 0.000 0.290 255 T C -0.185 174.427 174.700 -0.147 0.000 1.034 255 T CA -0.345 61.626 62.100 -0.215 0.000 1.010 255 T CB 2.191 70.831 68.868 -0.379 0.000 1.068 255 T HN 1.016 nan 8.240 nan 0.000 0.481 256 G N 0.495 109.185 108.800 -0.184 0.000 2.632 256 G HA2 0.485 4.444 3.960 -0.002 0.000 0.292 256 G HA3 0.485 4.444 3.960 -0.002 0.000 0.292 256 G C -1.834 172.894 174.900 -0.287 0.000 1.465 256 G CA -0.848 44.147 45.100 -0.174 0.000 0.824 256 G HN 0.814 nan 8.290 nan 0.000 0.509 257 E N 0.472 120.496 120.200 -0.293 0.000 2.194 257 E HA 0.474 4.823 4.350 -0.002 0.000 0.284 257 E C 0.082 176.221 176.600 -0.768 0.000 1.035 257 E CA -0.487 55.604 56.400 -0.514 0.000 0.836 257 E CB 0.624 30.081 29.700 -0.406 0.000 1.070 257 E HN 0.256 nan 8.360 nan 0.000 0.401 258 I N 5.289 125.208 120.570 -1.084 0.000 2.359 258 I HA 0.175 4.344 4.170 -0.002 0.000 0.294 258 I C -0.641 174.792 176.117 -1.142 0.000 0.987 258 I CA -0.728 59.811 61.300 -1.268 0.000 1.225 258 I CB 0.714 37.787 38.000 -1.545 0.000 1.366 258 I HN 0.560 nan 8.210 nan 0.000 0.466 259 Y N 6.708 126.726 120.300 -0.470 0.000 2.842 259 Y HA 0.334 4.883 4.550 -0.002 0.000 0.334 259 Y C -1.709 174.254 175.900 0.105 0.000 1.019 259 Y CA -2.015 56.042 58.100 -0.072 0.000 1.258 259 Y CB 0.618 39.134 38.460 0.093 0.000 1.106 259 Y HN 0.436 nan 8.280 nan 0.000 0.545 260 P HA -0.180 nan 4.420 nan 0.000 0.220 260 P C 1.626 179.002 177.300 0.128 0.000 1.148 260 P CA 1.146 64.361 63.100 0.190 0.000 0.803 260 P CB 0.501 32.289 31.700 0.146 0.000 0.782 261 K N -0.046 120.420 120.400 0.110 0.000 2.147 261 K HA -0.069 4.249 4.320 -0.002 0.000 0.205 261 K C 1.870 178.452 176.600 -0.031 0.000 1.049 261 K CA 1.555 57.863 56.287 0.035 0.000 0.936 261 K CB -0.911 31.620 32.500 0.053 0.000 0.722 261 K HN 0.043 nan 8.250 nan 0.000 0.446 262 M N -0.420 119.187 119.600 0.012 0.000 2.254 262 M HA 0.021 4.500 4.480 -0.002 0.000 0.265 262 M C 2.134 178.071 176.300 -0.605 0.000 1.066 262 M CA 1.362 56.587 55.300 -0.126 0.000 1.123 262 M CB -0.148 32.523 32.600 0.118 0.000 1.388 262 M HN 0.267 nan 8.290 nan 0.000 0.425 263 A N 0.590 123.076 122.820 -0.557 0.000 1.898 263 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 263 A C 1.742 178.989 177.584 -0.562 0.000 1.181 263 A CA 1.835 53.372 52.037 -0.833 0.000 0.620 263 A CB -0.643 18.179 19.000 -0.296 0.000 0.819 263 A HN 0.381 nan 8.150 nan 0.000 0.442 264 D N 0.312 120.528 120.400 -0.307 0.000 2.097 264 D HA -0.145 4.494 4.640 -0.002 0.000 0.195 264 D C 1.593 177.736 176.300 -0.262 0.000 0.989 264 D CA 1.236 55.099 54.000 -0.229 0.000 0.827 264 D CB -0.491 40.231 40.800 -0.129 0.000 0.966 264 D HN 0.321 nan 8.370 nan 0.000 0.456 265 N N 0.884 119.427 118.700 -0.262 0.000 2.104 265 N HA -0.127 4.612 4.740 -0.002 0.000 0.190 265 N C 1.769 177.100 175.510 -0.297 0.000 1.024 265 N CA 1.344 54.265 53.050 -0.215 0.000 0.853 265 N CB -0.355 38.046 38.487 -0.144 0.000 1.008 265 N HN 0.146 nan 8.380 nan 0.000 0.424 266 A N 1.305 123.771 122.820 -0.591 0.000 1.877 266 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 266 A C 2.244 179.402 177.584 -0.709 0.000 1.186 266 A CA 1.289 52.717 52.037 -1.014 0.000 0.620 266 A CB -0.461 17.556 19.000 -1.638 0.000 0.822 266 A HN 0.263 nan 8.150 nan 0.000 0.443 267 R N -0.663 119.532 120.500 -0.509 0.000 2.120 267 R HA -0.018 4.321 4.340 -0.002 0.000 0.234 267 R C 1.919 178.107 176.300 -0.186 0.000 1.123 267 R CA 1.375 57.300 56.100 -0.291 0.000 0.975 267 R CB -0.382 29.775 30.300 -0.239 0.000 0.866 267 R HN 0.518 nan 8.270 nan 0.000 0.446 268 L N -0.814 120.303 121.223 -0.178 0.000 2.162 268 L HA -0.014 4.325 4.340 -0.002 0.000 0.205 268 L C 1.911 178.737 176.870 -0.073 0.000 1.086 268 L CA 0.955 55.719 54.840 -0.126 0.000 0.778 268 L CB 0.008 42.001 42.059 -0.111 0.000 0.928 268 L HN 0.092 nan 8.230 nan 0.000 0.446 269 S N -2.127 113.568 115.700 -0.009 0.000 2.483 269 S HA 0.031 4.500 4.470 -0.002 0.000 0.221 269 S C 0.136 174.879 174.600 0.237 0.000 1.030 269 S CA -0.273 57.986 58.200 0.099 0.000 0.925 269 S CB 0.019 63.302 63.200 0.139 0.000 0.795 269 S HN 0.189 nan 8.310 nan 0.000 0.511 270 W N 1.972 123.249 121.300 -0.038 0.000 2.158 270 W HA 0.529 5.188 4.660 -0.002 0.000 0.339 270 W C 1.377 177.896 176.519 0.001 0.000 1.294 270 W CA -0.462 56.885 57.345 0.003 0.000 1.231 270 W CB -0.058 29.422 29.460 0.032 0.000 1.143 270 W HN 0.201 nan 8.180 nan 0.000 0.571 271 G N 0.756 109.674 108.800 0.197 0.000 2.834 271 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.204 271 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.204 271 G C 1.156 176.162 174.900 0.177 0.000 1.176 271 G CA -0.107 45.090 45.100 0.162 0.000 0.818 271 G HN 0.398 nan 8.290 nan 0.000 0.638 272 L N 0.671 121.949 121.223 0.093 0.000 2.046 272 L HA 0.029 4.368 4.340 -0.002 0.000 0.208 272 L C 2.017 178.978 176.870 0.150 0.000 1.077 272 L CA 1.238 56.127 54.840 0.082 0.000 0.747 272 L CB -0.144 41.920 42.059 0.008 0.000 0.896 272 L HN 0.236 nan 8.230 nan 0.000 0.432 273 E N -1.374 118.954 120.200 0.212 0.000 2.499 273 E HA 0.043 4.392 4.350 -0.002 0.000 0.199 273 E C 0.242 177.041 176.600 0.332 0.000 1.016 273 E CA -0.128 56.484 56.400 0.354 0.000 0.933 273 E CB -0.120 29.927 29.700 0.578 0.000 1.050 273 E HN 0.108 nan 8.360 nan 0.000 0.462 274 N N 1.494 120.378 118.700 0.307 0.000 3.178 274 N HA 0.062 4.801 4.740 -0.002 0.000 0.300 274 N C -0.221 175.394 175.510 0.174 0.000 1.242 274 N CA 0.060 53.249 53.050 0.231 0.000 1.192 274 N CB -0.140 38.491 38.487 0.240 0.000 1.463 274 N HN 0.283 nan 8.380 nan 0.000 0.539 275 N N 0.735 119.463 118.700 0.046 0.000 2.188 275 N HA -0.095 4.643 4.740 -0.002 0.000 0.184 275 N C 1.822 177.354 175.510 0.037 0.000 1.018 275 N CA 0.594 53.656 53.050 0.019 0.000 0.858 275 N CB 0.317 38.744 38.487 -0.100 0.000 0.989 275 N HN 0.418 nan 8.380 nan 0.000 0.426 276 I N -0.047 120.533 120.570 0.016 0.000 2.361 276 I HA -0.310 3.859 4.170 -0.002 0.000 0.251 276 I C 1.963 178.168 176.117 0.148 0.000 1.133 276 I CA 1.212 62.539 61.300 0.046 0.000 1.413 276 I CB 0.009 38.014 38.000 0.009 0.000 1.073 276 I HN 0.198 nan 8.210 nan 0.000 0.424 277 Y N 1.757 122.108 120.300 0.085 0.000 2.184 277 Y HA -0.214 4.335 4.550 -0.002 0.000 0.290 277 Y C 2.348 178.409 175.900 0.270 0.000 1.129 277 Y CA 1.661 59.862 58.100 0.168 0.000 1.144 277 Y CB -0.428 38.093 38.460 0.100 0.000 0.995 277 Y HN 0.207 nan 8.280 nan 0.000 0.513 278 N N 0.799 119.659 118.700 0.266 0.000 2.091 278 N HA -0.230 4.509 4.740 -0.002 0.000 0.193 278 N C 1.896 177.439 175.510 0.054 0.000 1.021 278 N CA 1.624 54.784 53.050 0.183 0.000 0.862 278 N CB -0.847 37.742 38.487 0.170 0.000 1.018 278 N HN 0.434 nan 8.380 nan 0.000 0.429 279 L N 0.759 121.997 121.223 0.025 0.000 2.081 279 L HA -0.071 4.268 4.340 -0.002 0.000 0.212 279 L C 1.831 178.653 176.870 -0.080 0.000 1.080 279 L CA 1.964 56.789 54.840 -0.025 0.000 0.754 279 L CB -0.870 41.170 42.059 -0.032 0.000 0.893 279 L HN 0.180 nan 8.230 nan 0.000 0.433 280 G N -3.231 105.486 108.800 -0.139 0.000 2.986 280 G HA2 0.001 3.960 3.960 -0.002 0.000 0.213 280 G HA3 0.001 3.960 3.960 -0.002 0.000 0.213 280 G C -0.289 174.243 174.900 -0.612 0.000 1.156 280 G CA 0.159 45.056 45.100 -0.340 0.000 0.763 280 G HN 0.618 nan 8.290 nan 0.000 0.547 281 H N -0.048 118.942 119.070 -0.134 0.000 2.597 281 H HA 0.314 4.869 4.556 -0.002 0.000 0.225 281 H C -0.175 175.174 175.328 0.034 0.000 1.422 281 H CA -0.845 55.159 56.048 -0.072 0.000 1.335 281 H CB 0.212 29.783 29.762 -0.319 0.000 1.783 281 H HN 0.095 nan 8.280 nan 0.000 0.513 282 R N 0.569 121.098 120.500 0.048 0.000 2.522 282 R HA 0.329 4.668 4.340 -0.002 0.000 0.284 282 R C 0.793 177.095 176.300 0.004 0.000 1.032 282 R CA 0.512 56.623 56.100 0.018 0.000 1.049 282 R CB 0.319 30.610 30.300 -0.015 0.000 0.956 282 R HN 0.676 nan 8.270 nan 0.000 0.422 283 G N 3.030 111.790 108.800 -0.066 0.000 2.372 283 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.297 283 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.297 283 G C 0.222 175.091 174.900 -0.051 0.000 1.005 283 G CA 0.717 45.750 45.100 -0.111 0.000 1.173 283 G HN 0.908 nan 8.290 nan 0.000 0.511 284 Y N -1.974 118.367 120.300 0.070 0.000 2.516 284 Y HA 0.295 4.844 4.550 -0.002 0.000 0.291 284 Y C 2.031 177.965 175.900 0.058 0.000 1.131 284 Y CA 0.722 58.868 58.100 0.078 0.000 1.281 284 Y CB -0.501 38.047 38.460 0.148 0.000 1.013 284 Y HN 0.188 nan 8.280 nan 0.000 0.554 285 V N 1.123 121.071 119.914 0.055 0.000 2.307 285 V HA -0.223 3.895 4.120 -0.002 0.000 0.245 285 V C 2.759 178.887 176.094 0.058 0.000 1.045 285 V CA 1.955 64.306 62.300 0.086 0.000 1.024 285 V CB -1.272 30.544 31.823 -0.012 0.000 0.651 285 V HN 0.566 nan 8.190 nan 0.000 0.449 286 A N -0.682 122.147 122.820 0.016 0.000 1.929 286 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 286 A C 1.579 179.178 177.584 0.025 0.000 1.176 286 A CA 1.023 53.068 52.037 0.013 0.000 0.628 286 A CB -0.070 18.926 19.000 -0.006 0.000 0.816 286 A HN 0.432 nan 8.150 nan 0.000 0.444 287 K N 0.709 121.130 120.400 0.036 0.000 2.521 287 K HA 0.375 4.693 4.320 -0.002 0.000 0.248 287 K C -3.124 173.522 176.600 0.076 0.000 0.978 287 K CA -2.508 53.798 56.287 0.033 0.000 0.947 287 K CB 1.323 33.823 32.500 -0.001 0.000 1.165 287 K HN -0.043 nan 8.250 nan 0.000 0.445 288 P HA -0.044 nan 4.420 nan 0.000 0.261 288 P C 0.542 177.901 177.300 0.098 0.000 1.173 288 P CA 1.215 64.376 63.100 0.102 0.000 0.760 288 P CB 0.678 32.419 31.700 0.067 0.000 0.783 289 G N 2.181 111.069 108.800 0.148 0.000 2.234 289 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.260 289 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.260 289 G C 0.570 175.608 174.900 0.230 0.000 0.987 289 G CA 0.308 45.526 45.100 0.198 0.000 0.625 289 G HN 1.053 nan 8.290 nan 0.000 0.532 290 G N -0.796 108.090 108.800 0.144 0.000 2.814 290 G HA2 0.290 4.248 3.960 -0.002 0.000 0.677 290 G HA3 0.290 4.248 3.960 -0.002 0.000 0.677 290 G C -0.436 174.342 174.900 -0.204 0.000 1.429 290 G CA 0.758 45.904 45.100 0.077 0.000 0.868 290 G HN 1.647 nan 8.290 nan 0.000 0.553 291 E N -0.254 119.861 120.200 -0.142 0.000 2.180 291 E HA 0.495 4.844 4.350 -0.002 0.000 0.283 291 E C 1.235 177.731 176.600 -0.173 0.000 1.061 291 E CA 0.011 56.298 56.400 -0.188 0.000 0.861 291 E CB 0.170 29.818 29.700 -0.088 0.000 1.056 291 E HN 0.566 nan 8.360 nan 0.000 0.407 292 H N 1.874 120.895 119.070 -0.081 0.000 2.470 292 H HA 0.024 4.579 4.556 -0.002 0.000 0.289 292 H C 0.001 175.254 175.328 -0.124 0.000 1.033 292 H CA 0.532 56.490 56.048 -0.149 0.000 1.331 292 H CB 0.405 30.089 29.762 -0.129 0.000 1.414 292 H HN 0.418 nan 8.280 nan 0.000 0.545 293 D N 0.627 121.035 120.400 0.015 0.000 2.338 293 D HA 0.104 4.743 4.640 -0.002 0.000 0.255 293 D C 1.040 177.319 176.300 -0.035 0.000 1.237 293 D CA 0.100 54.089 54.000 -0.018 0.000 0.883 293 D CB 0.874 41.665 40.800 -0.016 0.000 1.087 293 D HN 0.294 nan 8.370 nan 0.000 0.485 294 A N 3.486 126.276 122.820 -0.050 0.000 1.972 294 A HA 0.170 4.489 4.320 -0.002 0.000 0.219 294 A C 1.824 179.390 177.584 -0.030 0.000 1.169 294 A CA 1.228 53.236 52.037 -0.048 0.000 0.635 294 A CB -0.648 18.311 19.000 -0.067 0.000 0.810 294 A HN 1.208 nan 8.150 nan 0.000 0.446 295 G N -1.988 106.794 108.800 -0.029 0.000 2.132 295 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.228 295 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.228 295 G C -0.130 174.768 174.900 -0.002 0.000 1.000 295 G CA 0.196 45.288 45.100 -0.014 0.000 0.693 295 G HN 0.608 nan 8.290 nan 0.000 0.515 296 L N 0.776 121.990 121.223 -0.016 0.000 2.313 296 L HA 0.531 4.870 4.340 -0.002 0.000 0.283 296 L C 1.834 178.694 176.870 -0.017 0.000 1.013 296 L CA -0.389 54.459 54.840 0.012 0.000 0.816 296 L CB 1.538 43.609 42.059 0.020 0.000 1.236 296 L HN 0.282 nan 8.230 nan 0.000 0.419 297 T N -1.557 113.020 114.554 0.039 0.000 2.857 297 T HA -0.214 4.135 4.350 -0.002 0.000 0.266 297 T C 1.684 176.407 174.700 0.038 0.000 1.048 297 T CA 1.376 63.491 62.100 0.025 0.000 1.139 297 T CB -0.420 68.468 68.868 0.032 0.000 0.874 297 T HN 0.672 nan 8.240 nan 0.000 0.455 298 Y N 1.963 122.273 120.300 0.016 0.000 2.293 298 Y HA 0.112 4.661 4.550 -0.002 0.000 0.291 298 Y C 2.042 178.017 175.900 0.124 0.000 1.137 298 Y CA 0.223 58.366 58.100 0.072 0.000 1.202 298 Y CB -0.609 37.920 38.460 0.115 0.000 0.990 298 Y HN 0.060 nan 8.280 nan 0.000 0.537 299 I N 1.449 121.553 120.570 -0.778 0.000 2.163 299 I HA -0.268 3.901 4.170 -0.002 0.000 0.243 299 I C 2.200 178.167 176.117 -0.250 0.000 1.085 299 I CA 1.706 62.620 61.300 -0.643 0.000 1.347 299 I CB -1.090 36.593 38.000 -0.529 0.000 1.044 299 I HN 0.342 nan 8.210 nan 0.000 0.408 300 K N 0.366 120.673 120.400 -0.155 0.000 2.148 300 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 300 K C 1.692 178.276 176.600 -0.026 0.000 1.050 300 K CA 1.248 57.489 56.287 -0.076 0.000 0.942 300 K CB -0.053 32.414 32.500 -0.055 0.000 0.724 300 K HN 0.259 nan 8.250 nan 0.000 0.446 301 D N 0.786 121.192 120.400 0.009 0.000 2.103 301 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 301 D C 1.723 178.093 176.300 0.117 0.000 0.978 301 D CA 0.735 54.774 54.000 0.065 0.000 0.829 301 D CB -0.139 40.709 40.800 0.081 0.000 0.981 301 D HN -0.016 nan 8.370 nan 0.000 0.464 302 L N 0.671 121.991 121.223 0.163 0.000 2.141 302 L HA 0.019 4.358 4.340 -0.002 0.000 0.209 302 L C 2.017 178.910 176.870 0.038 0.000 1.094 302 L CA 1.303 56.228 54.840 0.142 0.000 0.763 302 L CB -0.632 41.507 42.059 0.132 0.000 0.908 302 L HN -0.033 nan 8.230 nan 0.000 0.437 303 A N -0.584 122.232 122.820 -0.007 0.000 1.933 303 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 303 A C 2.223 179.803 177.584 -0.006 0.000 1.175 303 A CA 1.487 53.508 52.037 -0.025 0.000 0.628 303 A CB -0.908 18.060 19.000 -0.054 0.000 0.814 303 A HN 0.490 nan 8.150 nan 0.000 0.444 304 A N -1.635 121.189 122.820 0.006 0.000 2.275 304 A HA 0.439 4.757 4.320 -0.002 0.000 0.212 304 A C 1.587 179.186 177.584 0.025 0.000 1.201 304 A CA 1.000 53.044 52.037 0.011 0.000 0.843 304 A CB -1.010 17.995 19.000 0.008 0.000 0.873 304 A HN 1.889 nan 8.150 nan 0.000 0.492 305 G N 0.831 109.655 108.800 0.041 0.000 2.246 305 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.273 305 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.273 305 G C 0.423 175.365 174.900 0.069 0.000 1.055 305 G CA 0.719 45.850 45.100 0.053 0.000 0.851 305 G HN 0.963 nan 8.290 nan 0.000 0.500 306 K N -0.713 119.738 120.400 0.086 0.000 2.564 306 K HA 0.246 4.565 4.320 -0.002 0.000 0.205 306 K C 0.353 177.011 176.600 0.096 0.000 1.053 306 K CA -0.892 55.438 56.287 0.070 0.000 1.072 306 K CB 0.543 33.064 32.500 0.034 0.000 0.822 306 K HN 0.322 nan 8.250 nan 0.000 0.497 307 Y N 3.190 123.501 120.300 0.018 0.000 2.770 307 Y HA -0.023 4.526 4.550 -0.002 0.000 0.342 307 Y C -0.584 175.308 175.900 -0.013 0.000 1.221 307 Y CA 0.792 58.909 58.100 0.027 0.000 1.560 307 Y CB 0.375 38.877 38.460 0.070 0.000 1.213 307 Y HN 0.107 nan 8.280 nan 0.000 0.525 308 K N 7.276 127.500 120.400 -0.293 0.000 2.535 308 K HA 0.386 4.705 4.320 -0.002 0.000 0.250 308 K C -1.590 174.733 176.600 -0.463 0.000 0.948 308 K CA -0.685 55.440 56.287 -0.271 0.000 0.796 308 K CB 1.004 33.421 32.500 -0.138 0.000 1.216 308 K HN 0.701 nan 8.250 nan 0.000 0.432 309 L N 5.477 126.367 121.223 -0.554 0.000 2.397 309 L HA 0.250 4.589 4.340 -0.002 0.000 0.271 309 L C -1.537 174.933 176.870 -0.666 0.000 1.148 309 L CA -1.836 52.490 54.840 -0.855 0.000 0.825 309 L CB 0.748 41.999 42.059 -1.347 0.000 1.117 309 L HN 0.549 nan 8.230 nan 0.000 0.456 310 P HA -0.132 nan 4.420 nan 0.000 0.228 310 P C 0.226 177.572 177.300 0.077 0.000 1.151 310 P CA 1.036 64.064 63.100 -0.121 0.000 0.770 310 P CB -0.022 31.724 31.700 0.076 0.000 0.786 311 W N -2.120 119.218 121.300 0.062 0.000 2.818 311 W HA 0.464 5.124 4.660 -0.001 0.000 0.403 311 W C 0.896 177.494 176.519 0.132 0.000 0.991 311 W CA -0.462 56.960 57.345 0.128 0.000 1.925 311 W CB -0.926 28.579 29.460 0.075 0.000 1.166 311 W HN -0.176 nan 8.180 nan 0.000 0.605 312 E N 1.190 121.343 120.200 -0.078 0.000 2.204 312 E HA -0.175 4.173 4.350 -0.002 0.000 0.194 312 E C 1.028 177.639 176.600 0.019 0.000 0.989 312 E CA 1.396 57.764 56.400 -0.054 0.000 0.824 312 E CB 0.062 29.684 29.700 -0.131 0.000 0.756 312 E HN 0.301 nan 8.360 nan 0.000 0.477 313 D N -0.176 120.215 120.400 -0.015 0.000 2.269 313 D HA -0.081 4.558 4.640 -0.002 0.000 0.208 313 D C 1.250 177.423 176.300 -0.212 0.000 0.963 313 D CA 0.901 54.811 54.000 -0.150 0.000 0.864 313 D CB 0.013 40.653 40.800 -0.267 0.000 0.936 313 D HN 0.366 nan 8.370 nan 0.000 0.505 314 H N -0.679 118.451 119.070 0.101 0.000 2.529 314 H HA 0.232 4.787 4.556 -0.002 0.000 0.277 314 H C 0.746 176.140 175.328 0.111 0.000 1.004 314 H CA -0.078 56.030 56.048 0.100 0.000 1.167 314 H CB 0.575 30.404 29.762 0.112 0.000 1.445 314 H HN 0.111 nan 8.280 nan 0.000 0.554 315 M N 0.630 120.352 119.600 0.203 0.000 2.242 315 M HA 0.079 4.558 4.480 -0.002 0.000 0.344 315 M C 1.046 177.411 176.300 0.108 0.000 1.140 315 M CA 0.385 55.792 55.300 0.178 0.000 1.160 315 M CB 1.344 34.059 32.600 0.191 0.000 1.491 315 M HN -0.012 nan 8.290 nan 0.000 0.459 316 K N 1.529 121.985 120.400 0.093 0.000 2.335 316 K HA 0.331 4.650 4.320 -0.002 0.000 0.195 316 K C -0.121 176.507 176.600 0.047 0.000 1.058 316 K CA 0.629 56.952 56.287 0.059 0.000 0.988 316 K CB 0.543 33.072 32.500 0.048 0.000 0.880 316 K HN 0.521 nan 8.250 nan 0.000 0.513 317 I N 1.825 122.431 120.570 0.060 0.000 2.405 317 I HA 0.185 4.354 4.170 -0.002 0.000 0.280 317 I C -0.082 176.075 176.117 0.066 0.000 1.027 317 I CA -0.197 61.135 61.300 0.053 0.000 1.161 317 I CB 1.291 39.320 38.000 0.048 0.000 1.300 317 I HN -0.051 nan 8.210 nan 0.000 0.463 318 K N 3.926 124.359 120.400 0.055 0.000 2.533 318 K HA 0.205 4.524 4.320 -0.002 0.000 0.202 318 K C -1.007 175.622 176.600 0.048 0.000 1.096 318 K CA -0.213 56.108 56.287 0.056 0.000 1.056 318 K CB 0.667 33.197 32.500 0.049 0.000 0.890 318 K HN 0.705 nan 8.250 nan 0.000 0.552 319 D N -2.509 117.920 120.400 0.049 0.000 2.643 319 D HA 0.167 4.806 4.640 -0.002 0.000 0.283 319 D C 0.297 176.646 176.300 0.082 0.000 1.242 319 D CA -0.820 53.210 54.000 0.051 0.000 0.863 319 D CB 0.470 41.287 40.800 0.029 0.000 1.382 319 D HN -0.126 nan 8.370 nan 0.000 0.444 320 G N -1.092 107.777 108.800 0.115 0.000 3.448 320 G HA2 0.171 4.130 3.960 -0.002 0.000 0.261 320 G HA3 0.171 4.130 3.960 -0.002 0.000 0.261 320 G C 0.935 175.962 174.900 0.212 0.000 1.173 320 G CA 0.351 45.593 45.100 0.238 0.000 0.835 320 G HN 0.500 nan 8.290 nan 0.000 0.534 321 S N 0.307 116.054 115.700 0.079 0.000 2.399 321 S HA -0.112 4.357 4.470 -0.002 0.000 0.231 321 S C 2.124 176.705 174.600 -0.033 0.000 1.022 321 S CA 0.676 58.879 58.200 0.006 0.000 0.983 321 S CB -0.172 63.015 63.200 -0.021 0.000 0.803 321 S HN 0.174 nan 8.310 nan 0.000 0.480 322 I N 0.272 120.819 120.570 -0.038 0.000 2.700 322 I HA -0.015 4.154 4.170 -0.002 0.000 0.261 322 I C 1.169 177.087 176.117 -0.331 0.000 1.219 322 I CA 1.079 62.275 61.300 -0.172 0.000 1.463 322 I CB -0.205 37.678 38.000 -0.195 0.000 1.092 322 I HN 0.280 nan 8.210 nan 0.000 0.452 323 Y N -0.667 119.583 120.300 -0.085 0.000 2.444 323 Y HA 0.411 4.960 4.550 -0.002 0.000 0.249 323 Y C 1.798 177.492 175.900 -0.342 0.000 1.134 323 Y CA 0.325 58.321 58.100 -0.173 0.000 1.261 323 Y CB 0.710 39.106 38.460 -0.107 0.000 1.143 323 Y HN 0.116 nan 8.280 nan 0.000 0.523 324 G N -1.343 107.353 108.800 -0.173 0.000 2.192 324 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.193 324 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.193 324 G C -0.366 174.388 174.900 -0.244 0.000 0.999 324 G CA -0.703 44.259 45.100 -0.230 0.000 0.659 324 G HN 0.123 nan 8.290 nan 0.000 0.503 325 Y N 2.368 122.642 120.300 -0.043 0.000 2.346 325 Y HA 0.468 5.016 4.550 -0.002 0.000 0.330 325 Y C -1.237 174.464 175.900 -0.332 0.000 1.178 325 Y CA -1.964 56.022 58.100 -0.189 0.000 1.331 325 Y CB 0.475 38.885 38.460 -0.083 0.000 1.253 325 Y HN 0.028 nan 8.280 nan 0.000 0.529 326 P HA 0.049 nan 4.420 nan 0.000 0.272 326 P C 0.383 177.481 177.300 -0.337 0.000 1.230 326 P CA -0.176 62.696 63.100 -0.379 0.000 0.788 326 P CB 1.039 32.469 31.700 -0.450 0.000 0.949 327 T N -4.375 110.081 114.554 -0.164 0.000 3.069 327 T HA -0.006 4.343 4.350 -0.002 0.000 0.252 327 T C 1.399 176.075 174.700 -0.040 0.000 1.053 327 T CA 0.747 62.800 62.100 -0.079 0.000 0.964 327 T CB -1.167 67.677 68.868 -0.041 0.000 1.005 327 T HN 0.459 nan 8.240 nan 0.000 0.532 328 T N -0.659 113.865 114.554 -0.049 0.000 2.821 328 T HA 0.413 4.762 4.350 -0.002 0.000 0.267 328 T C 1.538 176.270 174.700 0.055 0.000 1.046 328 T CA 0.695 62.797 62.100 0.003 0.000 1.139 328 T CB -0.911 67.959 68.868 0.003 0.000 0.871 328 T HN 1.279 nan 8.240 nan 0.000 0.454 329 G N -0.074 108.791 108.800 0.109 0.000 2.549 329 G HA2 0.416 4.375 3.960 -0.002 0.000 0.404 329 G HA3 0.416 4.375 3.960 -0.002 0.000 0.404 329 G C 0.267 175.324 174.900 0.262 0.000 1.292 329 G CA -0.218 45.004 45.100 0.202 0.000 0.935 329 G HN 1.844 nan 8.290 nan 0.000 0.512 330 G N -0.700 108.227 108.800 0.212 0.000 2.645 330 G HA2 0.215 4.174 3.960 -0.002 0.000 0.239 330 G HA3 0.215 4.174 3.960 -0.002 0.000 0.239 330 G C 0.110 175.072 174.900 0.103 0.000 1.331 330 G CA 1.078 46.263 45.100 0.141 0.000 0.890 330 G HN 2.105 nan 8.290 nan 0.000 0.572 331 R N 0.243 120.759 120.500 0.026 0.000 2.298 331 R HA 0.660 4.998 4.340 -0.002 0.000 0.310 331 R C -0.112 176.219 176.300 0.051 0.000 1.068 331 R CA -0.018 56.030 56.100 -0.087 0.000 0.957 331 R CB -0.201 30.051 30.300 -0.078 0.000 1.003 331 R HN 1.084 nan 8.270 nan 0.000 0.454 332 F N 0.886 120.836 119.950 -0.000 0.000 2.613 332 F HA 0.680 5.206 4.527 -0.002 0.000 0.310 332 F C 0.758 176.579 175.800 0.034 0.000 1.085 332 F CA -0.876 57.138 58.000 0.023 0.000 0.945 332 F CB 1.541 40.568 39.000 0.044 0.000 1.298 332 F HN 0.572 nan 8.300 nan 0.000 0.455 333 G N 0.784 109.759 108.800 0.291 0.000 2.176 333 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.253 333 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.253 333 G C 0.227 175.197 174.900 0.116 0.000 0.979 333 G CA 0.060 45.292 45.100 0.220 0.000 0.641 333 G HN 0.973 nan 8.290 nan 0.000 0.530 334 K N 0.000 120.448 120.400 0.080 0.000 2.780 334 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 334 K CA 0.000 56.323 56.287 0.060 0.000 0.838 334 K CB 0.000 32.521 32.500 0.036 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543