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 2qwu_1_B DATA FIRST_RESID 4 DATA SEQUENCE SEXITRQQVT SGETIHVRTD PTACIGSHPN CRXFIDSLTI AGEKLDKNIV DATA SEQUENCE AIDGGEDVTK ADSATAAASV IRXSITPGSI NPTISITLGV LIKSNVRTKI DATA SEQUENCE EEKVSSILQA SATDXKIKLG NSNKKQEYKT DEAWGIXIDL SNLELYPISA DATA SEQUENCE KAFSISIEPT ELXGVSKDGX RYHIISIDGL TTSQGSLPVC CAASTDKGVA DATA SEQUENCE KIGYIA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.604 174.600 0.007 0.000 1.055 4 S CA 0.000 58.204 58.200 0.006 0.000 1.107 4 S CB 0.000 63.206 63.200 0.011 0.000 0.593 8 T N 0.931 115.492 114.554 0.011 0.000 2.928 8 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 8 T C 0.846 175.547 174.700 0.000 0.000 1.008 8 T CA -0.535 61.566 62.100 0.003 0.000 1.057 8 T CB 2.306 71.176 68.868 0.004 0.000 1.018 8 T HN 0.719 nan 8.240 nan 0.000 0.493 9 R N 1.017 121.515 120.500 -0.005 0.000 2.096 9 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 9 R C 2.355 178.653 176.300 -0.004 0.000 1.127 9 R CA 2.085 58.181 56.100 -0.006 0.000 0.968 9 R CB -1.099 29.195 30.300 -0.010 0.000 0.861 9 R HN 0.892 nan 8.270 nan 0.000 0.440 10 Q N -0.058 119.740 119.800 -0.003 0.000 2.124 10 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 10 Q C 2.103 178.103 176.000 0.001 0.000 0.977 10 Q CA 2.011 57.813 55.803 -0.002 0.000 0.850 10 Q CB -0.102 28.635 28.738 -0.002 0.000 0.901 10 Q HN 0.637 nan 8.270 nan 0.000 0.429 11 Q N -0.473 119.329 119.800 0.004 0.000 2.096 11 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 11 Q C 1.932 177.936 176.000 0.007 0.000 0.982 11 Q CA 1.833 57.641 55.803 0.008 0.000 0.850 11 Q CB 0.092 28.838 28.738 0.013 0.000 0.901 11 Q HN 0.329 nan 8.270 nan 0.000 0.422 12 V N 0.380 120.297 119.914 0.004 0.000 2.307 12 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 12 V C 2.280 178.373 176.094 -0.001 0.000 1.045 12 V CA 2.117 64.418 62.300 0.002 0.000 1.024 12 V CB -0.890 30.933 31.823 -0.000 0.000 0.651 12 V HN 0.468 nan 8.190 nan 0.000 0.449 13 T N 0.021 114.574 114.554 -0.002 0.000 2.720 13 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 13 T C 1.909 176.607 174.700 -0.002 0.000 1.037 13 T CA 1.907 64.005 62.100 -0.004 0.000 1.144 13 T CB -0.269 68.597 68.868 -0.004 0.000 0.864 13 T HN 0.485 nan 8.240 nan 0.000 0.444 14 S N 0.058 115.758 115.700 -0.000 0.000 2.561 14 S HA 0.303 4.773 4.470 -0.000 0.000 0.225 14 S C 1.711 176.312 174.600 0.002 0.000 0.977 14 S CA 0.471 58.671 58.200 0.001 0.000 0.926 14 S CB -0.254 62.947 63.200 0.001 0.000 0.769 14 S HN 0.779 nan 8.310 nan 0.000 0.533 15 G N 2.689 111.491 108.800 0.003 0.000 2.198 15 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 15 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 15 G C -0.082 174.823 174.900 0.008 0.000 1.025 15 G CA 0.575 45.678 45.100 0.005 0.000 0.769 15 G HN 0.684 nan 8.290 nan 0.000 0.507 16 E N -0.023 120.182 120.200 0.009 0.000 2.369 16 E HA 0.511 4.861 4.350 -0.000 0.000 0.255 16 E C 0.487 177.097 176.600 0.018 0.000 1.172 16 E CA -0.119 56.288 56.400 0.012 0.000 0.932 16 E CB 0.477 30.183 29.700 0.010 0.000 1.040 16 E HN 0.066 nan 8.360 nan 0.000 0.454 17 T N 2.068 116.634 114.554 0.020 0.000 2.934 17 T HA 0.086 4.436 4.350 -0.000 0.000 0.306 17 T C 0.082 174.812 174.700 0.050 0.000 1.042 17 T CA 0.009 62.128 62.100 0.033 0.000 1.145 17 T CB 0.082 68.968 68.868 0.030 0.000 0.982 17 T HN 0.269 nan 8.240 nan 0.000 0.544 18 I N 3.613 124.218 120.570 0.058 0.000 2.336 18 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 18 I C 0.097 176.282 176.117 0.112 0.000 0.991 18 I CA -0.385 60.955 61.300 0.065 0.000 1.227 18 I CB 1.166 39.187 38.000 0.035 0.000 1.366 18 I HN 0.705 nan 8.210 nan 0.000 0.466 19 H N 5.226 124.302 119.070 0.009 0.000 2.589 19 H HA 0.710 5.266 4.556 -0.000 0.000 0.351 19 H C -1.514 173.825 175.328 0.018 0.000 1.074 19 H CA -0.427 55.629 56.048 0.012 0.000 1.203 19 H CB 1.759 31.527 29.762 0.011 0.000 1.558 19 H HN 0.272 nan 8.280 nan 0.000 0.522 20 V N 5.537 125.194 119.914 -0.429 0.000 2.735 20 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 20 V C -0.490 175.372 176.094 -0.387 0.000 1.061 20 V CA -0.859 61.286 62.300 -0.258 0.000 0.913 20 V CB 1.878 33.635 31.823 -0.110 0.000 1.005 20 V HN 0.811 nan 8.190 nan 0.000 0.428 21 R N 1.895 122.294 120.500 -0.168 0.000 2.584 21 R HA 0.745 5.085 4.340 -0.000 0.000 0.276 21 R C -0.801 175.507 176.300 0.013 0.000 1.046 21 R CA -0.133 55.919 56.100 -0.080 0.000 0.906 21 R CB 2.230 32.540 30.300 0.017 0.000 1.215 21 R HN 0.965 nan 8.270 nan 0.000 0.449 22 T N -0.699 113.876 114.554 0.036 0.000 2.887 22 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 22 T C -0.491 174.246 174.700 0.062 0.000 1.087 22 T CA -0.932 61.209 62.100 0.068 0.000 1.009 22 T CB 1.517 70.445 68.868 0.101 0.000 1.203 22 T HN 0.471 nan 8.240 nan 0.000 0.518 23 D N 2.681 123.110 120.400 0.049 0.000 2.423 23 D HA 0.225 4.865 4.640 -0.000 0.000 0.238 23 D C -0.912 175.424 176.300 0.060 0.000 1.142 23 D CA -1.193 52.824 54.000 0.029 0.000 0.884 23 D CB 0.948 41.732 40.800 -0.027 0.000 1.199 23 D HN 0.356 nan 8.370 nan 0.000 0.438 24 P HA -0.175 nan 4.420 nan 0.000 0.216 24 P C 0.529 177.940 177.300 0.184 0.000 1.150 24 P CA 1.570 64.764 63.100 0.156 0.000 0.843 24 P CB 0.000 31.801 31.700 0.168 0.000 0.787 25 T N -4.791 109.789 114.554 0.043 0.000 3.293 25 T HA 0.622 4.972 4.350 -0.000 0.000 0.276 25 T C 1.422 176.103 174.700 -0.032 0.000 1.003 25 T CA 0.055 62.110 62.100 -0.074 0.000 0.916 25 T CB -0.296 68.464 68.868 -0.180 0.000 1.134 25 T HN -0.002 nan 8.240 nan 0.000 0.530 26 A N 0.225 123.064 122.820 0.032 0.000 2.019 26 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 26 A C 2.259 179.989 177.584 0.244 0.000 1.164 26 A CA 1.030 53.122 52.037 0.093 0.000 0.644 26 A CB -1.232 17.856 19.000 0.147 0.000 0.805 26 A HN 0.756 nan 8.150 nan 0.000 0.449 27 C N -0.168 119.215 119.300 0.138 0.000 2.466 27 C HA 0.264 4.724 4.460 -0.000 0.000 0.283 27 C C 1.160 176.123 174.990 -0.044 0.000 1.472 27 C CA 0.286 59.353 59.018 0.082 0.000 1.765 27 C CB -2.230 25.528 27.740 0.030 0.000 1.724 27 C HN 0.611 nan 8.230 nan 0.000 0.560 28 I N -2.677 117.884 120.570 -0.014 0.000 3.108 28 I HA 0.868 5.038 4.170 -0.000 0.000 0.312 28 I C 0.345 176.488 176.117 0.043 0.000 1.095 28 I CA -0.242 61.025 61.300 -0.055 0.000 1.000 28 I CB 1.064 38.993 38.000 -0.118 0.000 1.229 28 I HN 0.233 nan 8.210 nan 0.000 0.454 29 G N 1.608 110.417 108.800 0.015 0.000 2.756 29 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.678 29 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.678 29 G C -0.636 174.311 174.900 0.079 0.000 1.349 29 G CA -0.113 45.030 45.100 0.072 0.000 0.847 29 G HN 1.049 nan 8.290 nan 0.000 0.548 30 S N 0.660 116.409 115.700 0.082 0.000 2.532 30 S HA 0.739 5.209 4.470 -0.000 0.000 0.318 30 S C -0.152 174.494 174.600 0.077 0.000 1.083 30 S CA 0.407 58.609 58.200 0.003 0.000 1.131 30 S CB -0.216 62.980 63.200 -0.007 0.000 0.973 30 S HN 1.785 nan 8.310 nan 0.000 0.468 31 H N 2.196 121.280 119.070 0.023 0.000 2.981 31 H HA 0.618 5.174 4.556 -0.000 0.000 0.327 31 H C -2.771 172.628 175.328 0.117 0.000 1.342 31 H CA -1.382 54.697 56.048 0.051 0.000 1.123 31 H CB 0.499 30.290 29.762 0.049 0.000 1.851 31 H HN 0.229 nan 8.280 nan 0.000 0.531 32 P HA 0.179 nan 4.420 nan 0.000 0.266 32 P C -0.783 176.713 177.300 0.327 0.000 1.381 32 P CA -0.148 63.074 63.100 0.203 0.000 0.940 32 P CB 0.313 32.025 31.700 0.020 0.000 1.435 33 N N 0.863 119.888 118.700 0.540 0.000 2.434 33 N HA 0.132 4.872 4.740 -0.000 0.000 0.266 33 N C 0.502 176.302 175.510 0.483 0.000 1.223 33 N CA -0.346 52.970 53.050 0.443 0.000 0.972 33 N CB 0.631 39.319 38.487 0.333 0.000 1.207 33 N HN 0.211 nan 8.380 nan 0.000 0.525 34 C N 0.350 119.852 119.300 0.337 0.000 2.604 34 C HA 0.782 5.242 4.460 -0.000 0.000 0.396 34 C C 0.585 175.758 174.990 0.305 0.000 1.282 34 C CA -0.726 58.491 59.018 0.332 0.000 2.292 34 C CB 0.188 28.054 27.740 0.210 0.000 2.633 34 C HN 0.829 nan 8.230 nan 0.000 0.620 38 I N -0.464 120.283 120.570 0.295 0.000 2.689 38 I HA 0.579 4.749 4.170 -0.000 0.000 0.299 38 I C -0.245 175.988 176.117 0.194 0.000 1.059 38 I CA -0.820 60.577 61.300 0.162 0.000 1.055 38 I CB 2.256 40.310 38.000 0.090 0.000 1.243 38 I HN 0.740 nan 8.210 nan 0.000 0.425 39 D N 2.392 122.875 120.400 0.137 0.000 2.349 39 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 39 D C 0.338 176.684 176.300 0.078 0.000 1.029 39 D CA 0.408 54.480 54.000 0.120 0.000 0.879 39 D CB 0.101 40.959 40.800 0.098 0.000 0.906 39 D HN 0.697 nan 8.370 nan 0.000 0.528 40 S N -1.090 114.650 115.700 0.068 0.000 2.565 40 S HA 0.614 5.084 4.470 -0.000 0.000 0.269 40 S C -1.591 173.039 174.600 0.050 0.000 1.153 40 S CA -1.103 57.127 58.200 0.050 0.000 0.835 40 S CB 1.969 65.192 63.200 0.038 0.000 1.122 40 S HN 0.179 nan 8.310 nan 0.000 0.462 41 L N 0.924 122.172 121.223 0.041 0.000 2.588 41 L HA 0.762 5.102 4.340 -0.000 0.000 0.263 41 L C -1.317 175.572 176.870 0.031 0.000 0.935 41 L CA 0.279 55.142 54.840 0.039 0.000 0.891 41 L CB 1.999 44.084 42.059 0.043 0.000 1.318 41 L HN 0.973 nan 8.230 nan 0.000 0.409 42 T N 6.002 120.575 114.554 0.032 0.000 2.841 42 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 42 T C -0.664 174.056 174.700 0.033 0.000 1.000 42 T CA -0.186 61.930 62.100 0.027 0.000 0.977 42 T CB 1.314 70.196 68.868 0.023 0.000 0.979 42 T HN 0.455 nan 8.240 nan 0.000 0.446 43 I N 2.226 122.814 120.570 0.031 0.000 2.468 43 I HA 0.486 4.656 4.170 -0.000 0.000 0.285 43 I C 0.648 176.785 176.117 0.034 0.000 1.039 43 I CA -0.876 60.449 61.300 0.042 0.000 1.074 43 I CB 1.578 39.607 38.000 0.048 0.000 1.228 43 I HN 0.909 nan 8.210 nan 0.000 0.436 44 A N 4.587 127.425 122.820 0.030 0.000 2.832 44 A HA -0.113 4.207 4.320 -0.000 0.000 0.280 44 A C 1.462 179.051 177.584 0.010 0.000 1.464 44 A CA 1.186 53.232 52.037 0.016 0.000 0.804 44 A CB -1.875 17.140 19.000 0.024 0.000 1.020 44 A HN 1.918 nan 8.150 nan 0.000 0.563 45 G N -2.439 106.367 108.800 0.010 0.000 2.195 45 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 45 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 45 G C -0.199 174.706 174.900 0.008 0.000 0.984 45 G CA 0.591 45.695 45.100 0.007 0.000 0.633 45 G HN 1.077 nan 8.290 nan 0.000 0.525 46 E N 0.835 121.041 120.200 0.010 0.000 2.194 46 E HA 0.351 4.701 4.350 -0.000 0.000 0.284 46 E C 0.217 176.823 176.600 0.009 0.000 1.035 46 E CA -0.361 56.043 56.400 0.007 0.000 0.836 46 E CB 1.389 31.093 29.700 0.005 0.000 1.070 46 E HN 0.488 nan 8.360 nan 0.000 0.401 47 K N 4.738 125.142 120.400 0.007 0.000 2.248 47 K HA 0.186 4.506 4.320 -0.000 0.000 0.281 47 K C -0.391 176.214 176.600 0.007 0.000 1.054 47 K CA -0.625 55.667 56.287 0.010 0.000 0.903 47 K CB 0.535 33.041 32.500 0.009 0.000 1.077 47 K HN 0.273 nan 8.250 nan 0.000 0.474 48 L N 3.764 124.994 121.223 0.011 0.000 2.397 48 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 48 L C 0.213 177.090 176.870 0.012 0.000 1.148 48 L CA 0.105 54.950 54.840 0.008 0.000 0.825 48 L CB 0.817 42.884 42.059 0.014 0.000 1.117 48 L HN 0.750 nan 8.230 nan 0.000 0.456 49 D N 2.430 122.835 120.400 0.008 0.000 2.414 49 D HA 0.022 4.662 4.640 -0.000 0.000 0.242 49 D C 0.432 176.742 176.300 0.016 0.000 1.129 49 D CA 0.089 54.095 54.000 0.010 0.000 0.885 49 D CB 0.952 41.755 40.800 0.006 0.000 1.198 49 D HN 0.265 nan 8.370 nan 0.000 0.437 50 K N 1.894 122.303 120.400 0.015 0.000 2.183 50 K HA 0.062 4.382 4.320 -0.000 0.000 0.272 50 K C 0.113 176.716 176.600 0.005 0.000 1.113 50 K CA -0.273 56.024 56.287 0.017 0.000 0.949 50 K CB -0.130 32.383 32.500 0.020 0.000 1.365 50 K HN 0.300 nan 8.250 nan 0.000 0.420 51 N N 4.230 122.932 118.700 0.002 0.000 2.143 51 N HA 0.099 4.839 4.740 -0.000 0.000 0.229 51 N C -0.457 175.041 175.510 -0.021 0.000 1.294 51 N CA -0.285 52.762 53.050 -0.006 0.000 0.883 51 N CB 0.222 38.712 38.487 0.004 0.000 1.148 51 N HN 0.322 nan 8.380 nan 0.000 0.511 52 I N 1.105 121.653 120.570 -0.037 0.000 2.336 52 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 52 I C -0.156 175.877 176.117 -0.141 0.000 0.991 52 I CA -1.216 60.038 61.300 -0.078 0.000 1.227 52 I CB 2.298 40.254 38.000 -0.074 0.000 1.366 52 I HN -0.239 nan 8.210 nan 0.000 0.466 53 V N 6.879 126.707 119.914 -0.143 0.000 2.149 53 V HA 0.220 4.340 4.120 -0.000 0.000 0.245 53 V C 0.850 176.791 176.094 -0.255 0.000 1.349 53 V CA -0.307 61.894 62.300 -0.165 0.000 1.289 53 V CB -0.227 31.526 31.823 -0.116 0.000 1.401 53 V HN 0.789 nan 8.190 nan 0.000 0.501 54 A N 5.896 128.459 122.820 -0.429 0.000 2.327 54 A HA 0.725 5.045 4.320 -0.000 0.000 0.283 54 A C -0.217 177.015 177.584 -0.587 0.000 1.127 54 A CA -0.443 51.166 52.037 -0.714 0.000 0.810 54 A CB 0.409 18.488 19.000 -1.536 0.000 1.066 54 A HN 0.503 nan 8.150 nan 0.000 0.492 55 I N 2.471 122.823 120.570 -0.364 0.000 2.321 55 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 55 I C 0.051 176.201 176.117 0.054 0.000 0.998 55 I CA -0.465 60.750 61.300 -0.142 0.000 1.227 55 I CB 0.944 38.863 38.000 -0.135 0.000 1.368 55 I HN 0.627 nan 8.210 nan 0.000 0.466 56 D N 4.140 124.600 120.400 0.100 0.000 2.344 56 D HA 0.285 4.925 4.640 -0.000 0.000 0.244 56 D C 0.586 176.657 176.300 -0.382 0.000 1.134 56 D CA 0.095 54.113 54.000 0.029 0.000 0.930 56 D CB 1.437 42.234 40.800 -0.005 0.000 1.175 56 D HN 0.675 nan 8.370 nan 0.000 0.437 57 G N -0.193 108.166 108.800 -0.735 0.000 2.340 57 G HA2 0.393 4.353 3.960 -0.000 0.000 0.245 57 G HA3 0.393 4.353 3.960 -0.000 0.000 0.245 57 G C 1.007 174.855 174.900 -1.753 0.000 1.294 57 G CA 0.166 44.142 45.100 -1.873 0.000 0.896 57 G HN 0.873 nan 8.290 nan 0.000 0.522 58 G N 1.038 109.107 108.800 -1.219 0.000 2.205 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 58 G C 0.464 175.209 174.900 -0.259 0.000 0.980 58 G CA 0.646 45.480 45.100 -0.443 0.000 0.632 58 G HN 0.943 nan 8.290 nan 0.000 0.533 59 E N 0.978 120.998 120.200 -0.301 0.000 2.373 59 E HA 0.331 4.681 4.350 -0.000 0.000 0.267 59 E C -0.409 176.118 176.600 -0.122 0.000 1.032 59 E CA -0.466 55.831 56.400 -0.172 0.000 0.889 59 E CB 0.383 29.988 29.700 -0.158 0.000 0.984 59 E HN 0.135 nan 8.360 nan 0.000 0.425 60 D N 3.765 124.117 120.400 -0.079 0.000 2.339 60 D HA -0.040 4.600 4.640 -0.000 0.000 0.256 60 D C 1.106 177.370 176.300 -0.060 0.000 1.214 60 D CA -0.233 53.732 54.000 -0.058 0.000 0.877 60 D CB 1.348 42.125 40.800 -0.038 0.000 1.111 60 D HN 0.313 nan 8.370 nan 0.000 0.478 61 V N 2.140 122.018 119.914 -0.060 0.000 2.759 61 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 61 V C 1.934 178.001 176.094 -0.045 0.000 1.080 61 V CA 1.978 64.243 62.300 -0.058 0.000 1.101 61 V CB -1.513 30.280 31.823 -0.051 0.000 0.698 61 V HN 0.685 nan 8.190 nan 0.000 0.477 62 T N -2.631 111.901 114.554 -0.036 0.000 3.085 62 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 62 T C 1.536 176.218 174.700 -0.029 0.000 1.127 62 T CA 1.116 63.199 62.100 -0.029 0.000 1.103 62 T CB -0.394 68.461 68.868 -0.022 0.000 0.921 62 T HN 0.570 nan 8.240 nan 0.000 0.510 63 K N 0.858 121.238 120.400 -0.033 0.000 2.372 63 K HA 0.536 4.856 4.320 -0.000 0.000 0.200 63 K C 0.864 177.442 176.600 -0.035 0.000 1.022 63 K CA -0.264 56.005 56.287 -0.030 0.000 1.125 63 K CB 0.432 32.915 32.500 -0.027 0.000 0.855 63 K HN 0.466 nan 8.250 nan 0.000 0.524 64 A N 1.426 124.220 122.820 -0.044 0.000 2.386 64 A HA 0.110 4.430 4.320 -0.000 0.000 0.246 64 A C 0.265 177.822 177.584 -0.045 0.000 1.089 64 A CA 0.408 52.413 52.037 -0.052 0.000 0.790 64 A CB 0.372 19.333 19.000 -0.066 0.000 1.042 64 A HN 0.314 nan 8.150 nan 0.000 0.497 65 D N -1.438 118.933 120.400 -0.048 0.000 2.295 65 D HA 0.095 4.735 4.640 -0.000 0.000 0.088 65 D C 0.391 176.667 176.300 -0.040 0.000 1.406 65 D CA 0.602 54.578 54.000 -0.039 0.000 1.347 65 D CB -0.134 40.648 40.800 -0.029 0.000 2.470 65 D HN 0.588 nan 8.370 nan 0.000 0.195 66 S N -0.321 115.359 115.700 -0.034 0.000 2.614 66 S HA 0.659 5.129 4.470 -0.000 0.000 0.265 66 S C 0.085 174.660 174.600 -0.042 0.000 1.303 66 S CA -0.011 58.171 58.200 -0.030 0.000 1.000 66 S CB 0.542 63.730 63.200 -0.019 0.000 0.935 66 S HN 0.561 nan 8.310 nan 0.000 0.551 67 A N 1.510 124.307 122.820 -0.038 0.000 2.498 67 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 67 A C 1.219 178.778 177.584 -0.042 0.000 1.068 67 A CA 0.443 52.450 52.037 -0.049 0.000 0.766 67 A CB -0.149 18.832 19.000 -0.032 0.000 1.003 67 A HN 1.006 nan 8.150 nan 0.000 0.497 68 T N -1.544 112.967 114.554 -0.072 0.000 2.975 68 T HA 0.577 4.927 4.350 -0.000 0.000 0.261 68 T C 0.310 175.018 174.700 0.013 0.000 0.984 68 T CA 0.613 62.696 62.100 -0.027 0.000 0.911 68 T CB 0.057 68.893 68.868 -0.053 0.000 1.127 68 T HN 1.659 nan 8.240 nan 0.000 0.514 69 A N 0.108 122.898 122.820 -0.049 0.000 2.475 69 A HA 0.925 5.245 4.320 -0.000 0.000 0.301 69 A C 0.887 178.492 177.584 0.036 0.000 1.059 69 A CA -0.334 51.723 52.037 0.033 0.000 0.710 69 A CB 1.256 20.223 19.000 -0.055 0.000 1.288 69 A HN 0.371 nan 8.150 nan 0.000 0.408 70 A N 0.556 123.421 122.820 0.076 0.000 2.044 70 A HA 0.664 4.984 4.320 -0.000 0.000 0.213 70 A C 0.989 178.619 177.584 0.077 0.000 1.169 70 A CA 1.471 53.545 52.037 0.061 0.000 0.724 70 A CB -0.113 18.921 19.000 0.056 0.000 0.840 70 A HN 2.438 nan 8.150 nan 0.000 0.463 71 A N -0.790 122.096 122.820 0.110 0.000 2.612 71 A HA 0.611 4.931 4.320 -0.000 0.000 0.293 71 A C -0.303 177.390 177.584 0.181 0.000 1.075 71 A CA 0.142 52.254 52.037 0.126 0.000 0.680 71 A CB 0.385 19.439 19.000 0.089 0.000 1.279 71 A HN 0.945 nan 8.150 nan 0.000 0.411 72 S N -0.165 115.655 115.700 0.199 0.000 2.593 72 S HA 0.759 5.229 4.470 -0.000 0.000 0.297 72 S C -0.606 174.091 174.600 0.162 0.000 1.112 72 S CA -0.658 57.683 58.200 0.235 0.000 1.043 72 S CB 1.519 64.883 63.200 0.274 0.000 1.054 72 S HN 1.210 nan 8.310 nan 0.000 0.516 73 V N 3.132 123.133 119.914 0.145 0.000 2.347 73 V HA 0.367 4.487 4.120 -0.000 0.000 0.280 73 V C 0.433 176.575 176.094 0.080 0.000 1.021 73 V CA -0.489 61.861 62.300 0.083 0.000 0.847 73 V CB 0.689 32.544 31.823 0.053 0.000 0.990 73 V HN 0.991 nan 8.190 nan 0.000 0.444 74 I N 3.298 123.905 120.570 0.061 0.000 3.081 74 I HA 0.292 4.462 4.170 -0.000 0.000 0.274 74 I C 1.150 177.274 176.117 0.011 0.000 1.178 74 I CA 0.542 61.877 61.300 0.058 0.000 1.460 74 I CB 0.339 38.379 38.000 0.067 0.000 1.137 74 I HN 0.564 nan 8.210 nan 0.000 0.443 78 I N 2.426 123.028 120.570 0.053 0.000 2.439 78 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 78 I C -0.393 175.742 176.117 0.030 0.000 1.021 78 I CA -0.304 61.013 61.300 0.028 0.000 1.091 78 I CB 2.114 40.124 38.000 0.016 0.000 1.242 78 I HN 0.446 nan 8.210 nan 0.000 0.439 79 T N 7.252 121.819 114.554 0.022 0.000 2.743 79 T HA 0.344 4.694 4.350 -0.000 0.000 0.292 79 T C -2.447 172.262 174.700 0.015 0.000 0.972 79 T CA -1.347 60.765 62.100 0.020 0.000 0.967 79 T CB 1.149 70.027 68.868 0.017 0.000 0.926 79 T HN 0.195 nan 8.240 nan 0.000 0.459 80 P HA 0.345 nan 4.420 nan 0.000 0.267 80 P C 0.042 177.354 177.300 0.020 0.000 1.200 80 P CA 0.037 63.148 63.100 0.017 0.000 0.772 80 P CB 0.596 32.306 31.700 0.016 0.000 0.855 81 G N -0.335 108.481 108.800 0.027 0.000 2.658 81 G HA2 0.400 4.360 3.960 -0.000 0.000 0.292 81 G HA3 0.400 4.360 3.960 -0.000 0.000 0.292 81 G C 0.836 175.766 174.900 0.050 0.000 1.320 81 G CA -0.307 44.813 45.100 0.033 0.000 0.933 81 G HN 0.390 nan 8.290 nan 0.000 0.476 82 S N -0.444 115.290 115.700 0.056 0.000 2.383 82 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 82 S C 1.635 176.315 174.600 0.134 0.000 1.026 82 S CA 1.100 59.350 58.200 0.083 0.000 0.981 82 S CB -0.113 63.130 63.200 0.073 0.000 0.818 82 S HN 0.346 nan 8.310 nan 0.000 0.472 83 I N 0.885 121.516 120.570 0.101 0.000 3.565 83 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 83 I C 0.145 176.323 176.117 0.102 0.000 1.193 83 I CA 0.394 61.761 61.300 0.111 0.000 1.402 83 I CB -0.938 37.085 38.000 0.039 0.000 1.284 83 I HN 0.297 nan 8.210 nan 0.000 0.454 84 N N 1.311 120.049 118.700 0.065 0.000 2.396 84 N HA 0.357 5.097 4.740 -0.000 0.000 0.275 84 N C -2.815 172.706 175.510 0.019 0.000 1.218 84 N CA -0.747 52.328 53.050 0.042 0.000 0.812 84 N CB 3.220 41.724 38.487 0.029 0.000 1.592 84 N HN -0.097 nan 8.380 nan 0.000 0.480 85 P HA 0.298 nan 4.420 nan 0.000 0.280 85 P C -0.741 176.547 177.300 -0.020 0.000 1.272 85 P CA -0.111 62.987 63.100 -0.005 0.000 0.819 85 P CB 0.920 32.617 31.700 -0.006 0.000 1.122 86 T N 1.388 115.937 114.554 -0.008 0.000 2.794 86 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 86 T C 0.129 174.827 174.700 -0.004 0.000 0.987 86 T CA -0.226 61.869 62.100 -0.009 0.000 0.993 86 T CB 0.176 69.047 68.868 0.004 0.000 0.939 86 T HN 0.223 nan 8.240 nan 0.000 0.449 87 I N 2.707 123.271 120.570 -0.010 0.000 2.582 87 I HA 0.513 4.682 4.170 -0.000 0.000 0.292 87 I C -0.057 176.066 176.117 0.011 0.000 1.066 87 I CA -0.808 60.491 61.300 -0.001 0.000 1.053 87 I CB 2.256 40.245 38.000 -0.019 0.000 1.241 87 I HN 0.661 nan 8.210 nan 0.000 0.421 88 S N 6.815 122.526 115.700 0.018 0.000 2.526 88 S HA 0.843 5.313 4.470 -0.000 0.000 0.293 88 S C -0.915 173.694 174.600 0.015 0.000 1.092 88 S CA -0.670 57.540 58.200 0.016 0.000 0.980 88 S CB 2.374 65.586 63.200 0.020 0.000 1.048 88 S HN 0.641 nan 8.310 nan 0.000 0.483 89 I N 1.428 122.003 120.570 0.008 0.000 2.827 89 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 89 I C -1.534 174.582 176.117 -0.000 0.000 1.235 89 I CA -0.272 61.031 61.300 0.005 0.000 1.021 89 I CB 2.364 40.370 38.000 0.011 0.000 1.259 89 I HN 0.798 nan 8.210 nan 0.000 0.427 90 T N 7.418 121.971 114.554 -0.002 0.000 2.809 90 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 90 T C -0.683 174.014 174.700 -0.004 0.000 0.992 90 T CA -0.367 61.728 62.100 -0.008 0.000 0.957 90 T CB 1.167 70.032 68.868 -0.005 0.000 0.942 90 T HN 0.302 nan 8.240 nan 0.000 0.439 91 L N 1.896 123.110 121.223 -0.016 0.000 2.354 91 L HA 0.832 5.172 4.340 -0.000 0.000 0.269 91 L C 0.615 177.441 176.870 -0.074 0.000 1.005 91 L CA -1.004 53.831 54.840 -0.008 0.000 0.819 91 L CB 1.988 44.051 42.059 0.006 0.000 1.311 91 L HN 0.745 nan 8.230 nan 0.000 0.423 92 G N 1.044 109.804 108.800 -0.065 0.000 2.417 92 G HA2 0.641 4.601 3.960 -0.000 0.000 0.320 92 G HA3 0.641 4.601 3.960 -0.000 0.000 0.320 92 G C -0.907 173.939 174.900 -0.091 0.000 1.204 92 G CA -0.467 44.440 45.100 -0.322 0.000 0.923 92 G HN 0.494 nan 8.290 nan 0.000 0.466 93 V N 0.635 120.457 119.914 -0.153 0.000 2.962 93 V HA 0.796 4.916 4.120 -0.000 0.000 0.313 93 V C -0.865 175.317 176.094 0.147 0.000 1.099 93 V CA -1.433 60.895 62.300 0.047 0.000 0.971 93 V CB 1.932 33.754 31.823 -0.002 0.000 1.028 93 V HN 0.640 nan 8.190 nan 0.000 0.430 94 L N 5.452 126.778 121.223 0.171 0.000 2.277 94 L HA 0.798 5.138 4.340 -0.000 0.000 0.284 94 L C -0.445 176.473 176.870 0.080 0.000 1.028 94 L CA -0.053 54.900 54.840 0.188 0.000 0.835 94 L CB 0.274 42.422 42.059 0.149 0.000 1.215 94 L HN 0.842 nan 8.230 nan 0.000 0.425 95 I N 0.574 121.173 120.570 0.047 0.000 3.095 95 I HA 0.584 4.754 4.170 -0.000 0.000 0.310 95 I C -0.814 175.273 176.117 -0.050 0.000 1.196 95 I CA -1.167 60.089 61.300 -0.072 0.000 0.985 95 I CB 2.035 39.898 38.000 -0.227 0.000 1.250 95 I HN 0.313 nan 8.210 nan 0.000 0.446 96 K N 1.116 121.488 120.400 -0.047 0.000 2.098 96 K HA 0.267 4.587 4.320 -0.000 0.000 0.257 96 K C 1.196 177.769 176.600 -0.045 0.000 0.999 96 K CA 0.177 56.463 56.287 -0.002 0.000 0.924 96 K CB 1.434 33.935 32.500 0.001 0.000 1.028 96 K HN 0.800 nan 8.250 nan 0.000 0.466 97 S N 0.962 116.678 115.700 0.028 0.000 2.419 97 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 97 S C 1.420 176.017 174.600 -0.004 0.000 1.016 97 S CA 1.567 59.790 58.200 0.039 0.000 0.974 97 S CB -0.429 62.817 63.200 0.077 0.000 0.786 97 S HN 0.765 nan 8.310 nan 0.000 0.492 98 N N 1.963 120.657 118.700 -0.010 0.000 2.331 98 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 98 N C 1.573 177.066 175.510 -0.029 0.000 1.019 98 N CA 1.303 54.346 53.050 -0.012 0.000 0.881 98 N CB -0.921 37.563 38.487 -0.006 0.000 0.972 98 N HN 0.432 nan 8.380 nan 0.000 0.435 99 V N 1.274 121.155 119.914 -0.055 0.000 2.453 99 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 99 V C 2.842 178.884 176.094 -0.085 0.000 1.048 99 V CA 1.424 63.683 62.300 -0.068 0.000 1.049 99 V CB -0.719 31.052 31.823 -0.086 0.000 0.672 99 V HN 0.342 nan 8.190 nan 0.000 0.457 100 R N 0.202 120.624 120.500 -0.129 0.000 2.083 100 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 100 R C 2.283 178.562 176.300 -0.036 0.000 1.137 100 R CA 2.284 58.317 56.100 -0.112 0.000 0.951 100 R CB -0.538 29.701 30.300 -0.102 0.000 0.851 100 R HN 0.506 nan 8.270 nan 0.000 0.434 101 T N 1.326 115.868 114.554 -0.020 0.000 2.746 101 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 101 T C 1.647 176.346 174.700 -0.002 0.000 1.039 101 T CA 1.265 63.364 62.100 -0.002 0.000 1.142 101 T CB -0.030 68.839 68.868 0.003 0.000 0.866 101 T HN 0.302 nan 8.240 nan 0.000 0.444 102 K N 0.763 121.157 120.400 -0.009 0.000 2.057 102 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 102 K C 2.269 178.870 176.600 0.001 0.000 1.049 102 K CA 1.102 57.387 56.287 -0.005 0.000 0.931 102 K CB -0.457 32.037 32.500 -0.009 0.000 0.714 102 K HN 0.380 nan 8.250 nan 0.000 0.440 103 I N 1.292 121.859 120.570 -0.005 0.000 2.179 103 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 103 I C 2.213 178.344 176.117 0.023 0.000 1.088 103 I CA 1.397 62.701 61.300 0.007 0.000 1.357 103 I CB -0.303 37.694 38.000 -0.004 0.000 1.051 103 I HN 0.216 nan 8.210 nan 0.000 0.409 104 E N 0.657 120.868 120.200 0.019 0.000 2.110 104 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 104 E C 2.066 178.686 176.600 0.034 0.000 0.988 104 E CA 1.253 57.672 56.400 0.031 0.000 0.804 104 E CB -0.070 29.643 29.700 0.022 0.000 0.745 104 E HN 0.547 nan 8.360 nan 0.000 0.458 105 E N 0.753 120.967 120.200 0.024 0.000 2.107 105 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 105 E C 1.930 178.544 176.600 0.024 0.000 0.982 105 E CA 0.711 57.125 56.400 0.022 0.000 0.809 105 E CB 0.028 29.737 29.700 0.014 0.000 0.756 105 E HN 0.155 nan 8.360 nan 0.000 0.459 106 K N 0.597 121.011 120.400 0.023 0.000 2.155 106 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 106 K C 2.178 178.796 176.600 0.030 0.000 1.052 106 K CA 0.667 56.967 56.287 0.021 0.000 0.948 106 K CB 0.107 32.616 32.500 0.016 0.000 0.728 106 K HN -0.025 nan 8.250 nan 0.000 0.448 107 V N 1.657 121.602 119.914 0.051 0.000 2.270 107 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 107 V C 2.491 178.632 176.094 0.078 0.000 1.043 107 V CA 2.245 64.593 62.300 0.081 0.000 1.014 107 V CB -0.488 31.422 31.823 0.146 0.000 0.645 107 V HN 0.423 nan 8.190 nan 0.000 0.447 108 S N -0.647 115.098 115.700 0.075 0.000 2.419 108 S HA -0.217 4.253 4.470 -0.000 0.000 0.233 108 S C 2.128 176.752 174.600 0.040 0.000 1.016 108 S CA 1.814 60.053 58.200 0.065 0.000 0.974 108 S CB -0.553 62.678 63.200 0.052 0.000 0.786 108 S HN 0.483 nan 8.310 nan 0.000 0.492 109 S N 1.417 117.135 115.700 0.029 0.000 2.368 109 S HA 0.136 4.606 4.470 -0.000 0.000 0.224 109 S C 1.663 176.268 174.600 0.008 0.000 1.029 109 S CA 1.030 59.239 58.200 0.016 0.000 0.988 109 S CB -0.553 62.654 63.200 0.012 0.000 0.838 109 S HN 0.644 nan 8.310 nan 0.000 0.462 110 I N 1.170 121.742 120.570 0.003 0.000 3.291 110 I HA 0.016 4.186 4.170 -0.000 0.000 0.279 110 I C 1.519 177.622 176.117 -0.024 0.000 1.294 110 I CA 0.467 61.758 61.300 -0.015 0.000 1.428 110 I CB -0.108 37.876 38.000 -0.026 0.000 1.070 110 I HN 0.307 nan 8.210 nan 0.000 0.478 111 L N 0.263 121.484 121.223 -0.003 0.000 2.354 111 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 111 L C 2.581 179.456 176.870 0.009 0.000 1.091 111 L CA 0.438 55.278 54.840 0.000 0.000 0.828 111 L CB -0.274 41.815 42.059 0.050 0.000 0.973 111 L HN 0.338 nan 8.230 nan 0.000 0.461 112 Q N 0.309 120.116 119.800 0.013 0.000 2.230 112 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 112 Q C 1.829 177.830 176.000 0.002 0.000 0.963 112 Q CA 1.254 57.064 55.803 0.011 0.000 0.866 112 Q CB -0.116 28.629 28.738 0.012 0.000 0.931 112 Q HN 0.446 nan 8.270 nan 0.000 0.452 113 A N 1.899 124.716 122.820 -0.005 0.000 2.901 113 A HA 0.181 4.501 4.320 -0.000 0.000 0.212 113 A C 0.704 178.276 177.584 -0.020 0.000 2.026 113 A CA 0.277 52.306 52.037 -0.012 0.000 0.806 113 A CB -0.103 18.889 19.000 -0.014 0.000 1.353 113 A HN 0.219 nan 8.150 nan 0.000 0.496 114 S N -0.142 115.539 115.700 -0.031 0.000 2.520 114 S HA 0.535 5.005 4.470 -0.000 0.000 0.324 114 S C 0.717 175.279 174.600 -0.063 0.000 1.069 114 S CA -0.053 58.122 58.200 -0.043 0.000 1.121 114 S CB 1.428 64.599 63.200 -0.048 0.000 0.971 114 S HN 0.822 nan 8.310 nan 0.000 0.463 115 A N 3.006 125.786 122.820 -0.067 0.000 1.933 115 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 115 A C 2.359 179.870 177.584 -0.121 0.000 1.175 115 A CA 2.190 54.158 52.037 -0.114 0.000 0.628 115 A CB -1.276 17.669 19.000 -0.092 0.000 0.814 115 A HN 0.796 nan 8.150 nan 0.000 0.444 116 T N -2.640 111.867 114.554 -0.078 0.000 2.962 116 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 116 T C 0.754 175.376 174.700 -0.130 0.000 1.088 116 T CA 0.984 63.031 62.100 -0.089 0.000 1.127 116 T CB -0.350 68.443 68.868 -0.126 0.000 0.883 116 T HN 0.310 nan 8.240 nan 0.000 0.493 120 I N 2.225 122.838 120.570 0.071 0.000 2.466 120 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 120 I C -0.946 175.208 176.117 0.062 0.000 1.026 120 I CA -0.700 60.640 61.300 0.066 0.000 1.078 120 I CB 1.932 39.980 38.000 0.081 0.000 1.249 120 I HN 0.354 nan 8.210 nan 0.000 0.429 121 K N 7.363 127.793 120.400 0.050 0.000 2.413 121 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 121 K C -1.506 175.118 176.600 0.041 0.000 0.946 121 K CA -0.339 55.975 56.287 0.045 0.000 0.823 121 K CB 1.098 33.621 32.500 0.038 0.000 1.109 121 K HN 0.522 nan 8.250 nan 0.000 0.427 122 L N 3.677 124.924 121.223 0.039 0.000 2.326 122 L HA 0.505 4.845 4.340 -0.000 0.000 0.278 122 L C 1.145 178.035 176.870 0.033 0.000 1.092 122 L CA -0.768 54.094 54.840 0.037 0.000 0.810 122 L CB 1.362 43.440 42.059 0.032 0.000 1.153 122 L HN 0.850 nan 8.230 nan 0.000 0.439 123 G N 2.029 110.851 108.800 0.037 0.000 2.485 123 G HA2 0.084 4.044 3.960 -0.000 0.000 0.260 123 G HA3 0.084 4.044 3.960 -0.000 0.000 0.260 123 G C -0.013 174.902 174.900 0.024 0.000 1.459 123 G CA -0.717 44.403 45.100 0.034 0.000 1.060 123 G HN 0.646 nan 8.290 nan 0.000 0.546 124 N N 0.490 119.203 118.700 0.021 0.000 2.497 124 N HA 0.196 4.936 4.740 -0.000 0.000 0.268 124 N C 0.472 175.970 175.510 -0.019 0.000 1.171 124 N CA 0.065 53.116 53.050 0.002 0.000 0.948 124 N CB 1.306 39.795 38.487 0.004 0.000 1.069 124 N HN 0.517 nan 8.380 nan 0.000 0.460 125 S N 1.071 116.738 115.700 -0.055 0.000 2.672 125 S HA 0.278 4.748 4.470 -0.000 0.000 0.276 125 S C 0.296 174.760 174.600 -0.225 0.000 1.207 125 S CA -1.123 56.999 58.200 -0.129 0.000 1.002 125 S CB 0.958 64.096 63.200 -0.104 0.000 0.998 125 S HN 0.621 nan 8.310 nan 0.000 0.542 126 N N 0.553 118.972 118.700 -0.469 0.000 2.508 126 N HA 0.096 4.836 4.740 -0.000 0.000 0.264 126 N C 0.036 175.378 175.510 -0.280 0.000 1.216 126 N CA -0.457 52.267 53.050 -0.544 0.000 0.943 126 N CB 0.592 38.341 38.487 -1.229 0.000 1.113 126 N HN 0.732 nan 8.380 nan 0.000 0.447 127 K N 0.679 120.970 120.400 -0.182 0.000 2.314 127 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 127 K C 0.058 176.642 176.600 -0.026 0.000 1.045 127 K CA 0.759 56.997 56.287 -0.081 0.000 0.988 127 K CB 0.220 32.694 32.500 -0.043 0.000 0.783 127 K HN 0.507 nan 8.250 nan 0.000 0.484 128 K N 1.679 122.040 120.400 -0.065 0.000 2.432 128 K HA 0.165 4.485 4.320 -0.000 0.000 0.226 128 K C 0.202 176.844 176.600 0.070 0.000 1.057 128 K CA -0.100 56.213 56.287 0.044 0.000 1.034 128 K CB 1.109 33.512 32.500 -0.161 0.000 1.561 128 K HN 0.092 nan 8.250 nan 0.000 0.492 129 Q N 0.797 120.717 119.800 0.200 0.000 2.259 129 Q HA 0.021 4.361 4.340 -0.000 0.000 0.201 129 Q C 0.047 176.301 176.000 0.423 0.000 0.938 129 Q CA 0.759 56.685 55.803 0.205 0.000 0.872 129 Q CB 0.715 29.508 28.738 0.092 0.000 0.971 129 Q HN 0.426 nan 8.270 nan 0.000 0.494 130 E N -0.341 120.142 120.200 0.473 0.000 2.308 130 E HA 0.147 4.497 4.350 -0.000 0.000 0.275 130 E C -1.819 174.765 176.600 -0.028 0.000 0.890 130 E CA -0.671 55.889 56.400 0.267 0.000 0.754 130 E CB 1.403 31.170 29.700 0.112 0.000 1.207 130 E HN -0.015 nan 8.360 nan 0.000 0.426 131 Y N 4.515 124.374 120.300 -0.734 0.000 2.436 131 Y HA 0.197 4.747 4.550 -0.000 0.000 0.343 131 Y C -0.322 175.288 175.900 -0.483 0.000 1.008 131 Y CA -0.230 57.206 58.100 -1.107 0.000 1.241 131 Y CB 0.356 38.001 38.460 -1.358 0.000 1.153 131 Y HN 0.303 nan 8.280 nan 0.000 0.521 132 K N 2.529 122.502 120.400 -0.711 0.000 2.098 132 K HA 0.150 4.470 4.320 -0.000 0.000 0.244 132 K C 1.392 177.697 176.600 -0.492 0.000 1.014 132 K CA 0.367 56.383 56.287 -0.451 0.000 0.917 132 K CB 0.614 32.931 32.500 -0.305 0.000 1.072 132 K HN 0.754 nan 8.250 nan 0.000 0.477 133 T N -2.068 112.319 114.554 -0.278 0.000 2.929 133 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 133 T C 0.806 175.376 174.700 -0.217 0.000 1.085 133 T CA 1.349 63.322 62.100 -0.212 0.000 1.125 133 T CB -0.223 68.570 68.868 -0.124 0.000 0.874 133 T HN 0.589 nan 8.240 nan 0.000 0.494 134 D N 1.325 121.583 120.400 -0.237 0.000 2.336 134 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 134 D C 0.091 176.244 176.300 -0.245 0.000 1.120 134 D CA -0.270 53.617 54.000 -0.189 0.000 0.839 134 D CB -0.862 39.860 40.800 -0.131 0.000 0.932 134 D HN 0.634 nan 8.370 nan 0.000 0.509 135 E N -0.974 118.960 120.200 -0.443 0.000 2.271 135 E HA -0.121 4.229 4.350 -0.000 0.000 0.223 135 E C -0.601 175.746 176.600 -0.423 0.000 1.223 135 E CA 0.569 56.626 56.400 -0.572 0.000 0.704 135 E CB -1.668 27.951 29.700 -0.135 0.000 1.194 135 E HN 0.567 nan 8.360 nan 0.000 0.375 136 A N 0.064 122.548 122.820 -0.560 0.000 2.515 136 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 136 A C -1.211 176.225 177.584 -0.247 0.000 1.059 136 A CA -0.787 51.136 52.037 -0.189 0.000 0.698 136 A CB 0.917 19.866 19.000 -0.084 0.000 1.289 136 A HN 0.223 nan 8.150 nan 0.000 0.404 137 W N 0.852 122.193 121.300 0.068 0.000 2.251 137 W HA 0.546 5.206 4.660 0.000 0.000 0.329 137 W C 0.777 177.306 176.519 0.016 0.000 1.234 137 W CA 1.352 58.755 57.345 0.096 0.000 1.228 137 W CB 1.762 31.299 29.460 0.129 0.000 1.135 137 W HN 1.057 nan 8.180 nan 0.000 0.576 138 G N 1.380 110.325 108.800 0.242 0.000 2.687 138 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 138 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 138 G C -1.043 173.932 174.900 0.125 0.000 1.420 138 G CA -1.148 44.028 45.100 0.126 0.000 0.796 138 G HN 0.659 nan 8.290 nan 0.000 0.485 142 D N 7.587 127.980 120.400 -0.012 0.000 2.396 142 D HA 0.349 4.989 4.640 -0.000 0.000 0.225 142 D C 0.259 176.552 176.300 -0.013 0.000 1.121 142 D CA -0.040 53.949 54.000 -0.019 0.000 0.853 142 D CB 1.111 41.902 40.800 -0.014 0.000 1.043 142 D HN 0.547 nan 8.370 nan 0.000 0.500 143 L N 2.080 123.293 121.223 -0.017 0.000 2.628 143 L HA 0.134 4.474 4.340 -0.000 0.000 0.229 143 L C 0.753 177.622 176.870 -0.001 0.000 1.137 143 L CA -0.184 54.652 54.840 -0.006 0.000 0.909 143 L CB -0.032 42.025 42.059 -0.005 0.000 1.137 143 L HN 0.185 nan 8.230 nan 0.000 0.470 144 S N 1.826 117.521 115.700 -0.007 0.000 2.575 144 S HA -0.052 4.418 4.470 -0.000 0.000 0.295 144 S C 0.836 175.442 174.600 0.009 0.000 1.267 144 S CA 0.015 58.214 58.200 -0.001 0.000 1.074 144 S CB 0.003 63.200 63.200 -0.006 0.000 0.829 144 S HN 0.495 nan 8.310 nan 0.000 0.497 145 N N -0.583 118.126 118.700 0.015 0.000 2.753 145 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 145 N C -0.415 175.111 175.510 0.027 0.000 1.097 145 N CA 0.355 53.418 53.050 0.021 0.000 0.786 145 N CB -1.359 37.139 38.487 0.019 0.000 1.137 145 N HN 0.543 nan 8.380 nan 0.000 0.566 146 L N 1.887 123.126 121.223 0.026 0.000 2.455 146 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 146 L C 0.527 177.423 176.870 0.044 0.000 1.174 146 L CA 0.550 55.409 54.840 0.032 0.000 0.869 146 L CB 0.400 42.473 42.059 0.023 0.000 1.130 146 L HN 0.009 nan 8.230 nan 0.000 0.474 147 E N 6.166 126.403 120.200 0.062 0.000 2.113 147 E HA 0.419 4.769 4.350 -0.000 0.000 0.273 147 E C -1.148 175.522 176.600 0.118 0.000 0.924 147 E CA -0.497 55.958 56.400 0.092 0.000 0.764 147 E CB 1.405 31.169 29.700 0.106 0.000 1.104 147 E HN 0.538 nan 8.360 nan 0.000 0.406 148 L N 3.542 124.824 121.223 0.099 0.000 2.330 148 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 148 L C -0.655 176.290 176.870 0.125 0.000 1.013 148 L CA -1.091 53.767 54.840 0.031 0.000 0.816 148 L CB 0.745 42.809 42.059 0.009 0.000 1.287 148 L HN 0.528 nan 8.230 nan 0.000 0.435 149 Y N -0.005 120.295 120.300 0.000 0.000 2.638 149 Y HA 0.693 5.243 4.550 -0.000 0.000 0.335 149 Y C -3.041 172.824 175.900 -0.059 0.000 1.155 149 Y CA -3.277 54.791 58.100 -0.053 0.000 1.046 149 Y CB 0.586 39.010 38.460 -0.061 0.000 1.303 149 Y HN 0.257 nan 8.280 nan 0.000 0.460 150 P HA 0.276 nan 4.420 nan 0.000 0.271 150 P C 0.508 177.846 177.300 0.063 0.000 1.216 150 P CA -0.024 63.037 63.100 -0.066 0.000 0.771 150 P CB 1.094 32.526 31.700 -0.447 0.000 0.864 151 I N 0.552 121.154 120.570 0.053 0.000 2.226 151 I HA -0.162 4.007 4.170 -0.000 0.000 0.245 151 I C 1.052 177.217 176.117 0.080 0.000 1.100 151 I CA 1.730 63.064 61.300 0.057 0.000 1.374 151 I CB -0.114 37.912 38.000 0.043 0.000 1.057 151 I HN 0.495 nan 8.210 nan 0.000 0.413 152 S N -1.833 113.917 115.700 0.082 0.000 2.615 152 S HA 0.570 5.039 4.470 -0.000 0.000 0.268 152 S C 0.166 174.820 174.600 0.090 0.000 1.146 152 S CA -0.350 57.890 58.200 0.067 0.000 0.818 152 S CB 1.303 64.540 63.200 0.061 0.000 1.111 152 S HN 0.032 nan 8.310 nan 0.000 0.465 153 A N 1.125 123.987 122.820 0.070 0.000 1.930 153 A HA 0.048 4.367 4.320 -0.000 0.000 0.217 153 A C 1.957 179.617 177.584 0.127 0.000 1.175 153 A CA 1.742 53.840 52.037 0.102 0.000 0.627 153 A CB -0.813 18.226 19.000 0.064 0.000 0.815 153 A HN 0.871 nan 8.150 nan 0.000 0.443 154 K N -0.281 120.171 120.400 0.087 0.000 2.097 154 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 154 K C 1.895 178.543 176.600 0.079 0.000 1.050 154 K CA 1.174 57.504 56.287 0.071 0.000 0.938 154 K CB -0.241 32.288 32.500 0.048 0.000 0.718 154 K HN 0.368 nan 8.250 nan 0.000 0.442 155 A N 0.363 123.243 122.820 0.100 0.000 2.081 155 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 155 A C 0.624 178.286 177.584 0.129 0.000 1.158 155 A CA -0.141 51.952 52.037 0.093 0.000 0.724 155 A CB -0.201 18.848 19.000 0.082 0.000 0.826 155 A HN 0.351 nan 8.150 nan 0.000 0.463 156 F N 1.860 121.816 119.950 0.010 0.000 2.399 156 F HA 0.482 5.009 4.527 -0.000 0.000 0.342 156 F C 0.362 176.168 175.800 0.009 0.000 1.106 156 F CA 0.037 58.043 58.000 0.010 0.000 1.196 156 F CB 1.001 40.012 39.000 0.018 0.000 1.163 156 F HN 0.107 nan 8.300 nan 0.000 0.547 157 S N 6.930 122.067 115.700 -0.939 0.000 2.537 157 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 157 S C -1.336 172.761 174.600 -0.838 0.000 1.148 157 S CA -0.898 56.869 58.200 -0.722 0.000 0.868 157 S CB 1.372 64.392 63.200 -0.299 0.000 1.115 157 S HN 0.945 nan 8.310 nan 0.000 0.461 158 I N 1.934 122.179 120.570 -0.542 0.000 2.692 158 I HA 0.699 4.869 4.170 -0.000 0.000 0.293 158 I C -1.255 174.771 176.117 -0.152 0.000 1.200 158 I CA -0.201 60.905 61.300 -0.323 0.000 1.036 158 I CB 2.071 39.931 38.000 -0.233 0.000 1.258 158 I HN 1.099 nan 8.210 nan 0.000 0.421 159 S N 7.333 122.973 115.700 -0.100 0.000 2.549 159 S HA 0.762 5.232 4.470 -0.000 0.000 0.280 159 S C -1.044 173.538 174.600 -0.029 0.000 1.109 159 S CA -0.715 57.453 58.200 -0.054 0.000 0.905 159 S CB 1.968 65.136 63.200 -0.054 0.000 1.081 159 S HN 0.520 nan 8.310 nan 0.000 0.477 160 I N 1.806 122.374 120.570 -0.002 0.000 2.478 160 I HA 0.495 4.665 4.170 -0.000 0.000 0.287 160 I C -0.945 175.204 176.117 0.052 0.000 1.042 160 I CA -0.511 60.806 61.300 0.029 0.000 1.067 160 I CB 2.003 40.031 38.000 0.045 0.000 1.233 160 I HN 0.577 nan 8.210 nan 0.000 0.431 161 E N 7.442 127.661 120.200 0.030 0.000 2.224 161 E HA 0.419 4.769 4.350 -0.000 0.000 0.265 161 E C -2.579 173.937 176.600 -0.140 0.000 0.878 161 E CA -1.957 54.430 56.400 -0.022 0.000 0.759 161 E CB 2.496 32.169 29.700 -0.045 0.000 1.164 161 E HN 0.234 nan 8.360 nan 0.000 0.414 162 P HA 0.096 nan 4.420 nan 0.000 0.275 162 P C -0.215 176.896 177.300 -0.315 0.000 1.228 162 P CA -0.109 62.578 63.100 -0.688 0.000 0.786 162 P CB 0.987 32.380 31.700 -0.512 0.000 0.927 163 T N -1.877 112.525 114.554 -0.254 0.000 2.865 163 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 163 T C 0.344 175.025 174.700 -0.032 0.000 1.119 163 T CA -0.633 61.416 62.100 -0.085 0.000 1.007 163 T CB 1.555 70.425 68.868 0.004 0.000 1.225 163 T HN 0.201 nan 8.240 nan 0.000 0.515 164 E N 0.556 120.756 120.200 0.001 0.000 2.465 164 E HA 0.317 4.667 4.350 -0.000 0.000 0.195 164 E C 0.706 177.323 176.600 0.028 0.000 1.028 164 E CA -0.236 56.170 56.400 0.010 0.000 0.899 164 E CB -0.049 29.649 29.700 -0.002 0.000 1.032 164 E HN 0.570 nan 8.360 nan 0.000 0.468 168 V N 1.489 121.411 119.914 0.013 0.000 2.531 168 V HA 0.623 4.743 4.120 -0.000 0.000 0.301 168 V C 0.672 176.777 176.094 0.018 0.000 1.034 168 V CA -0.214 62.100 62.300 0.023 0.000 0.865 168 V CB 1.019 32.854 31.823 0.020 0.000 0.995 168 V HN 1.282 nan 8.190 nan 0.000 0.424 169 S N 3.699 119.414 115.700 0.025 0.000 2.608 169 S HA 0.232 4.702 4.470 -0.000 0.000 0.261 169 S C 1.177 175.786 174.600 0.013 0.000 1.314 169 S CA -0.000 58.209 58.200 0.016 0.000 0.992 169 S CB 0.860 64.071 63.200 0.018 0.000 0.935 169 S HN 0.779 nan 8.310 nan 0.000 0.564 170 K N 0.367 120.771 120.400 0.008 0.000 2.152 170 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 170 K C 0.566 177.171 176.600 0.009 0.000 1.048 170 K CA 1.941 58.232 56.287 0.006 0.000 0.933 170 K CB -0.498 32.004 32.500 0.002 0.000 0.721 170 K HN 0.856 nan 8.250 nan 0.000 0.447 171 D N -0.791 119.616 120.400 0.012 0.000 2.325 171 D HA 0.164 4.804 4.640 -0.000 0.000 0.225 171 D C 0.743 177.055 176.300 0.020 0.000 1.096 171 D CA 0.454 54.462 54.000 0.013 0.000 0.844 171 D CB 0.154 40.960 40.800 0.011 0.000 0.925 171 D HN 0.353 nan 8.370 nan 0.000 0.513 175 Y N 2.265 122.607 120.300 0.071 0.000 2.480 175 Y HA 0.237 4.787 4.550 -0.000 0.000 0.341 175 Y C -0.563 175.372 175.900 0.058 0.000 1.031 175 Y CA 0.217 58.369 58.100 0.086 0.000 1.295 175 Y CB 0.219 38.694 38.460 0.025 0.000 1.162 175 Y HN 0.406 nan 8.280 nan 0.000 0.523 176 H N 5.090 124.040 119.070 -0.201 0.000 2.472 176 H HA 0.457 5.013 4.556 -0.000 0.000 0.338 176 H C -0.666 174.443 175.328 -0.366 0.000 1.133 176 H CA -0.720 55.206 56.048 -0.204 0.000 1.216 176 H CB 1.112 30.810 29.762 -0.106 0.000 1.497 176 H HN 0.448 nan 8.280 nan 0.000 0.500 177 I N 4.029 124.496 120.570 -0.172 0.000 2.321 177 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 177 I C 0.080 176.150 176.117 -0.078 0.000 0.998 177 I CA -0.297 60.892 61.300 -0.186 0.000 1.227 177 I CB 0.640 38.547 38.000 -0.154 0.000 1.368 177 I HN 0.502 nan 8.210 nan 0.000 0.466 178 I N 5.331 125.858 120.570 -0.071 0.000 2.312 178 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 178 I C 0.132 176.225 176.117 -0.039 0.000 1.008 178 I CA -0.141 61.136 61.300 -0.038 0.000 1.226 178 I CB 1.142 39.129 38.000 -0.023 0.000 1.371 178 I HN 0.467 nan 8.210 nan 0.000 0.468 179 S N 7.620 123.293 115.700 -0.045 0.000 2.433 179 S HA 0.649 5.119 4.470 -0.000 0.000 0.310 179 S C -0.287 174.267 174.600 -0.078 0.000 1.097 179 S CA -0.498 57.672 58.200 -0.050 0.000 1.103 179 S CB 0.996 64.167 63.200 -0.048 0.000 0.992 179 S HN 0.353 nan 8.310 nan 0.000 0.469 180 I N 2.562 123.092 120.570 -0.066 0.000 2.545 180 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 180 I C -0.680 175.384 176.117 -0.088 0.000 1.040 180 I CA -0.695 60.540 61.300 -0.108 0.000 1.068 180 I CB 2.075 40.063 38.000 -0.019 0.000 1.251 180 I HN 0.422 nan 8.210 nan 0.000 0.424 181 D N 3.207 123.514 120.400 -0.156 0.000 2.523 181 D HA 0.426 5.066 4.640 -0.000 0.000 0.236 181 D C 0.301 176.585 176.300 -0.027 0.000 1.094 181 D CA -0.147 53.807 54.000 -0.076 0.000 0.942 181 D CB 2.453 43.204 40.800 -0.081 0.000 1.447 181 D HN 0.882 nan 8.370 nan 0.000 0.479 182 G N 0.704 109.524 108.800 0.034 0.000 2.212 182 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.255 182 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.255 182 G C -0.141 174.852 174.900 0.154 0.000 1.062 182 G CA 0.131 45.291 45.100 0.099 0.000 0.815 182 G HN 0.292 nan 8.290 nan 0.000 0.497 183 L N -0.914 120.360 121.223 0.085 0.000 2.332 183 L HA 0.954 5.294 4.340 -0.000 0.000 0.269 183 L C 0.661 177.465 176.870 -0.110 0.000 1.016 183 L CA -0.581 54.269 54.840 0.016 0.000 0.809 183 L CB 2.235 44.311 42.059 0.028 0.000 1.280 183 L HN 0.263 nan 8.230 nan 0.000 0.447 184 T N -1.082 113.287 114.554 -0.309 0.000 2.681 184 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 184 T C -1.298 173.038 174.700 -0.606 0.000 1.157 184 T CA -0.262 61.613 62.100 -0.375 0.000 1.025 184 T CB 2.139 70.802 68.868 -0.342 0.000 1.441 184 T HN 0.722 nan 8.240 nan 0.000 0.504 185 T N -0.499 113.821 114.554 -0.391 0.000 2.853 185 T HA 0.524 4.874 4.350 -0.000 0.000 0.311 185 T C 0.246 174.969 174.700 0.039 0.000 1.307 185 T CA -0.299 61.683 62.100 -0.197 0.000 1.019 185 T CB 1.413 70.247 68.868 -0.056 0.000 1.264 185 T HN 0.406 nan 8.240 nan 0.000 0.497 186 S N 1.219 117.053 115.700 0.223 0.000 2.548 186 S HA 0.153 4.623 4.470 -0.000 0.000 0.215 186 S C 0.694 175.365 174.600 0.118 0.000 0.976 186 S CA -0.095 58.219 58.200 0.191 0.000 0.908 186 S CB -0.051 63.269 63.200 0.201 0.000 0.781 186 S HN 0.656 nan 8.310 nan 0.000 0.519 187 Q N 0.905 120.759 119.800 0.090 0.000 2.297 187 Q HA 0.288 4.628 4.340 -0.000 0.000 0.267 187 Q C 1.090 177.123 176.000 0.054 0.000 1.006 187 Q CA -0.136 55.705 55.803 0.063 0.000 0.896 187 Q CB 0.768 29.535 28.738 0.047 0.000 1.186 187 Q HN 0.346 nan 8.270 nan 0.000 0.392 188 G N 2.251 111.083 108.800 0.052 0.000 2.777 188 G HA2 0.030 3.990 3.960 -0.000 0.000 0.211 188 G HA3 0.030 3.990 3.960 -0.000 0.000 0.211 188 G C -0.094 174.817 174.900 0.020 0.000 1.149 188 G CA 0.574 45.700 45.100 0.045 0.000 0.785 188 G HN 0.657 nan 8.290 nan 0.000 0.536 189 S N -1.351 114.358 115.700 0.015 0.000 2.596 189 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 189 S C -1.442 173.162 174.600 0.007 0.000 1.155 189 S CA -0.882 57.321 58.200 0.005 0.000 0.827 189 S CB 2.002 65.200 63.200 -0.004 0.000 1.130 189 S HN 0.047 nan 8.310 nan 0.000 0.467 190 L N 0.837 122.062 121.223 0.003 0.000 2.422 190 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 190 L C -2.864 174.006 176.870 -0.000 0.000 0.984 190 L CA -2.334 52.507 54.840 0.003 0.000 0.819 190 L CB 2.895 44.956 42.059 0.003 0.000 1.330 190 L HN 0.466 nan 8.230 nan 0.000 0.410 191 P HA 0.211 nan 4.420 nan 0.000 0.275 191 P C -1.131 176.168 177.300 -0.002 0.000 1.227 191 P CA -0.222 62.877 63.100 -0.003 0.000 0.781 191 P CB 1.131 32.829 31.700 -0.003 0.000 0.906 192 V N 0.636 120.548 119.914 -0.002 0.000 3.160 192 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 192 V C -1.231 174.862 176.094 -0.001 0.000 1.181 192 V CA -0.952 61.347 62.300 -0.001 0.000 1.047 192 V CB 2.086 33.910 31.823 0.001 0.000 1.068 192 V HN 0.715 nan 8.190 nan 0.000 0.441 193 C N 0.974 120.274 119.300 -0.000 0.000 2.782 193 C HA 0.830 5.290 4.460 -0.000 0.000 0.328 193 C C 0.785 175.771 174.990 -0.007 0.000 1.145 193 C CA 0.004 59.019 59.018 -0.005 0.000 1.358 193 C CB 0.392 28.130 27.740 -0.003 0.000 1.841 193 C HN 1.242 nan 8.230 nan 0.000 0.477 194 C N 2.562 121.853 119.300 -0.014 0.000 1.664 194 C HA 0.631 5.091 4.460 -0.000 0.000 0.147 194 C C 2.430 177.402 174.990 -0.030 0.000 2.948 194 C CA 0.596 59.605 59.018 -0.016 0.000 1.904 194 C CB -0.615 27.117 27.740 -0.014 0.000 2.561 194 C HN 1.052 nan 8.230 nan 0.000 0.278 195 A N 0.343 123.142 122.820 -0.035 0.000 1.858 195 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 195 A C 1.225 178.760 177.584 -0.081 0.000 1.190 195 A CA 2.070 54.076 52.037 -0.052 0.000 0.617 195 A CB -1.057 17.916 19.000 -0.045 0.000 0.827 195 A HN 1.002 nan 8.150 nan 0.000 0.443 196 A N -0.916 121.859 122.820 -0.074 0.000 2.282 196 A HA 0.523 4.843 4.320 -0.000 0.000 0.319 196 A C 1.403 178.938 177.584 -0.082 0.000 1.121 196 A CA 0.372 52.352 52.037 -0.094 0.000 0.836 196 A CB 0.552 19.508 19.000 -0.075 0.000 1.146 196 A HN 0.999 nan 8.150 nan 0.000 0.494 197 S N -0.170 115.472 115.700 -0.096 0.000 2.469 197 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 197 S C 1.217 175.793 174.600 -0.040 0.000 0.998 197 S CA 1.825 59.985 58.200 -0.066 0.000 0.957 197 S CB -0.804 62.353 63.200 -0.071 0.000 0.764 197 S HN 1.153 nan 8.310 nan 0.000 0.514 198 T N -2.473 112.056 114.554 -0.042 0.000 3.086 198 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 198 T C 0.489 175.174 174.700 -0.025 0.000 1.074 198 T CA 0.072 62.154 62.100 -0.029 0.000 0.988 198 T CB -0.141 68.709 68.868 -0.030 0.000 0.988 198 T HN 0.193 nan 8.240 nan 0.000 0.530 199 D N 2.205 122.588 120.400 -0.029 0.000 3.057 199 D HA 0.213 4.853 4.640 -0.000 0.000 0.246 199 D C -0.079 176.211 176.300 -0.018 0.000 1.238 199 D CA -0.160 53.825 54.000 -0.024 0.000 0.949 199 D CB -0.077 40.707 40.800 -0.027 0.000 1.086 199 D HN 0.437 nan 8.370 nan 0.000 0.487 200 K N -0.417 119.975 120.400 -0.014 0.000 2.154 200 K HA 0.605 4.925 4.320 -0.000 0.000 0.264 200 K C 0.541 177.136 176.600 -0.009 0.000 1.008 200 K CA -0.478 55.803 56.287 -0.010 0.000 0.937 200 K CB 1.581 34.076 32.500 -0.008 0.000 1.002 200 K HN 0.207 nan 8.250 nan 0.000 0.469 201 G N -0.229 108.567 108.800 -0.007 0.000 2.649 201 G HA2 0.457 4.417 3.960 -0.000 0.000 0.290 201 G HA3 0.457 4.417 3.960 -0.000 0.000 0.290 201 G C -1.732 173.164 174.900 -0.006 0.000 1.426 201 G CA -0.586 44.510 45.100 -0.007 0.000 0.794 201 G HN 0.324 nan 8.290 nan 0.000 0.483 202 V N 0.997 120.906 119.914 -0.007 0.000 2.349 202 V HA 0.632 4.752 4.120 -0.000 0.000 0.284 202 V C 0.534 176.624 176.094 -0.007 0.000 1.014 202 V CA -0.597 61.699 62.300 -0.007 0.000 0.826 202 V CB 0.946 32.764 31.823 -0.009 0.000 1.009 202 V HN 1.206 nan 8.190 nan 0.000 0.431 203 A N 4.803 127.621 122.820 -0.004 0.000 2.354 203 A HA 0.434 4.754 4.320 -0.000 0.000 0.281 203 A C 0.246 177.828 177.584 -0.003 0.000 1.174 203 A CA -0.208 51.828 52.037 -0.002 0.000 0.828 203 A CB 0.122 19.123 19.000 0.002 0.000 1.099 203 A HN 0.798 nan 8.150 nan 0.000 0.516 204 K N 3.070 123.466 120.400 -0.006 0.000 2.339 204 K HA 0.373 4.693 4.320 -0.000 0.000 0.286 204 K C 0.475 177.076 176.600 0.002 0.000 1.050 204 K CA -0.159 56.124 56.287 -0.008 0.000 0.956 204 K CB 0.196 32.684 32.500 -0.019 0.000 0.990 204 K HN 0.744 nan 8.250 nan 0.000 0.475 205 I N 0.258 120.833 120.570 0.009 0.000 4.403 205 I HA 0.399 4.569 4.170 -0.000 0.000 0.331 205 I C 0.509 176.642 176.117 0.027 0.000 1.327 205 I CA -0.506 60.803 61.300 0.015 0.000 1.175 205 I CB 1.035 39.042 38.000 0.012 0.000 1.165 205 I HN 0.606 nan 8.210 nan 0.000 0.413 206 G N 0.329 109.152 108.800 0.038 0.000 2.815 206 G HA2 0.292 4.252 3.960 -0.000 0.000 0.305 206 G HA3 0.292 4.252 3.960 -0.000 0.000 0.305 206 G C -1.980 172.981 174.900 0.101 0.000 1.277 206 G CA -0.691 44.454 45.100 0.075 0.000 0.795 206 G HN 0.079 nan 8.290 nan 0.000 0.528 207 Y N 0.524 120.833 120.300 0.016 0.000 2.526 207 Y HA 0.529 5.079 4.550 -0.000 0.000 0.330 207 Y C 0.234 176.142 175.900 0.014 0.000 1.156 207 Y CA 0.263 58.372 58.100 0.015 0.000 1.419 207 Y CB 0.302 38.773 38.460 0.017 0.000 1.250 207 Y HN 0.206 nan 8.280 nan 0.000 0.540 208 I N 7.119 127.365 120.570 -0.540 0.000 2.439 208 I HA 0.382 4.552 4.170 -0.000 0.000 0.283 208 I C 0.156 175.901 176.117 -0.619 0.000 1.023 208 I CA -0.866 60.211 61.300 -0.373 0.000 1.100 208 I CB 1.053 38.932 38.000 -0.202 0.000 1.238 208 I HN 0.802 nan 8.210 nan 0.000 0.445 209 A N 0.000 122.582 122.820 -0.396 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 51.904 52.037 -0.222 0.000 0.836 209 A CB 0.000 19.038 19.000 0.064 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486