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 1sl7_1_A DATA FIRST_RESID 11 DATA SEQUENCE TDFDNPRWIK RHKHMFDFLD INGNGKITLD EIVSKASDDI CAKLEATPEQ DATA SEQUENCE TKRHQVCVEA FFRGCGMEYG KEIAFPQFLD GWKQLATSEL KKWARNEPTL DATA SEQUENCE IREWGDAVFD IFDKDGSGTI TLDEWKAYGK ISGISPSQED CEATFRHCDL DATA SEQUENCE DDSGDLDVDE MTRQHLGFWY TLD 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.612 174.700 -0.146 0.000 1.109 11 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 11 T CB 0.000 68.791 68.868 -0.128 0.000 0.612 12 D N 0.261 120.451 120.400 -0.349 0.000 2.402 12 D HA 0.389 5.031 4.640 0.002 0.000 0.216 12 D C 0.692 176.996 176.300 0.007 0.000 1.128 12 D CA -0.235 53.669 54.000 -0.161 0.000 0.833 12 D CB -0.183 40.527 40.800 -0.150 0.000 0.971 12 D HN 0.396 nan 8.370 nan 0.000 0.503 13 F N -0.230 119.817 119.950 0.160 0.000 2.710 13 F HA 0.121 4.649 4.527 0.002 0.000 0.298 13 F C 1.763 177.670 175.800 0.177 0.000 1.137 13 F CA 0.238 58.276 58.000 0.064 0.000 1.444 13 F CB 0.376 39.194 39.000 -0.304 0.000 1.111 13 F HN -0.053 nan 8.300 nan 0.000 0.580 14 D N -0.063 120.514 120.400 0.296 0.000 2.339 14 D HA -0.062 4.579 4.640 0.002 0.000 0.217 14 D C 0.380 176.845 176.300 0.277 0.000 1.050 14 D CA 0.121 54.273 54.000 0.254 0.000 0.856 14 D CB -0.229 40.663 40.800 0.153 0.000 0.922 14 D HN 0.103 nan 8.370 nan 0.000 0.518 15 N N 1.968 120.882 118.700 0.356 0.000 2.411 15 N HA -0.053 4.688 4.740 0.002 0.000 0.261 15 N C -1.729 173.971 175.510 0.318 0.000 1.248 15 N CA -0.850 52.376 53.050 0.294 0.000 0.885 15 N CB 1.738 40.378 38.487 0.254 0.000 1.062 15 N HN -0.086 nan 8.380 nan 0.000 0.471 16 P HA -0.071 nan 4.420 nan 0.000 0.218 16 P C 0.898 178.296 177.300 0.163 0.000 1.149 16 P CA 1.192 64.399 63.100 0.179 0.000 0.817 16 P CB 0.226 31.994 31.700 0.113 0.000 0.785 17 R N -1.688 118.865 120.500 0.088 0.000 2.170 17 R HA -0.158 4.184 4.340 0.002 0.000 0.242 17 R C 2.143 178.465 176.300 0.037 0.000 1.145 17 R CA 1.478 57.581 56.100 0.004 0.000 0.984 17 R CB -0.889 29.340 30.300 -0.118 0.000 0.869 17 R HN 0.331 nan 8.270 nan 0.000 0.455 18 W N 0.891 122.236 121.300 0.075 0.000 2.392 18 W HA -0.093 4.569 4.660 0.003 0.000 0.279 18 W C 1.843 178.449 176.519 0.145 0.000 1.225 18 W CA 0.434 57.825 57.345 0.075 0.000 1.233 18 W CB -0.068 29.526 29.460 0.222 0.000 1.122 18 W HN 0.030 nan 8.180 nan 0.000 0.561 19 I N 0.268 121.088 120.570 0.416 0.000 2.113 19 I HA -0.347 3.825 4.170 0.002 0.000 0.238 19 I C 2.529 178.818 176.117 0.285 0.000 1.070 19 I CA 1.517 63.052 61.300 0.392 0.000 1.332 19 I CB -0.767 37.409 38.000 0.293 0.000 1.044 19 I HN -0.129 nan 8.210 nan 0.000 0.402 20 K N 1.330 121.838 120.400 0.179 0.000 2.032 20 K HA -0.213 4.109 4.320 0.002 0.000 0.209 20 K C 2.359 179.087 176.600 0.213 0.000 1.048 20 K CA 1.567 57.944 56.287 0.151 0.000 0.927 20 K CB -0.065 32.492 32.500 0.095 0.000 0.712 20 K HN 0.211 nan 8.250 nan 0.000 0.441 21 R N -0.510 120.080 120.500 0.149 0.000 2.096 21 R HA -0.155 4.186 4.340 0.002 0.000 0.240 21 R C 2.445 178.920 176.300 0.291 0.000 1.139 21 R CA 1.606 57.794 56.100 0.146 0.000 0.952 21 R CB -0.532 29.769 30.300 0.002 0.000 0.854 21 R HN 0.401 nan 8.270 nan 0.000 0.436 22 H N 0.686 119.977 119.070 0.369 0.000 2.423 22 H HA -0.003 4.554 4.556 0.003 0.000 0.297 22 H C 1.921 177.530 175.328 0.468 0.000 1.075 22 H CA 1.195 57.541 56.048 0.498 0.000 1.342 22 H CB 0.164 30.230 29.762 0.505 0.000 1.395 22 H HN 0.174 nan 8.280 nan 0.000 0.530 23 K N -0.235 120.299 120.400 0.224 0.000 2.057 23 K HA -0.142 4.179 4.320 0.002 0.000 0.207 23 K C 2.091 178.696 176.600 0.007 0.000 1.049 23 K CA 1.245 57.396 56.287 -0.228 0.000 0.931 23 K CB -0.049 32.158 32.500 -0.488 0.000 0.714 23 K HN 0.342 nan 8.250 nan 0.000 0.440 24 H N -0.243 118.866 119.070 0.065 0.000 2.353 24 H HA -0.101 4.457 4.556 0.003 0.000 0.300 24 H C 1.897 177.295 175.328 0.115 0.000 1.090 24 H CA 1.861 57.947 56.048 0.062 0.000 1.327 24 H CB 0.003 29.767 29.762 0.003 0.000 1.383 24 H HN 0.065 nan 8.280 nan 0.000 0.508 25 M N -0.397 119.355 119.600 0.252 0.000 2.099 25 M HA -0.096 4.385 4.480 0.002 0.000 0.262 25 M C 1.851 178.318 176.300 0.280 0.000 1.067 25 M CA 1.380 56.789 55.300 0.182 0.000 1.124 25 M CB -0.602 32.020 32.600 0.037 0.000 1.353 25 M HN 0.283 nan 8.290 nan 0.000 0.410 26 F N 0.882 120.930 119.950 0.163 0.000 2.065 26 F HA -0.315 4.213 4.527 0.002 0.000 0.298 26 F C 1.710 177.530 175.800 0.034 0.000 1.112 26 F CA 2.306 60.337 58.000 0.051 0.000 1.212 26 F CB -0.408 38.673 39.000 0.135 0.000 0.975 26 F HN 0.220 nan 8.300 nan 0.000 0.476 27 D N -0.349 120.250 120.400 0.331 0.000 2.178 27 D HA -0.185 4.457 4.640 0.002 0.000 0.202 27 D C 1.992 178.362 176.300 0.117 0.000 0.974 27 D CA 1.042 55.154 54.000 0.187 0.000 0.841 27 D CB -0.585 40.281 40.800 0.109 0.000 0.953 27 D HN 0.333 nan 8.370 nan 0.000 0.478 28 F N 1.140 121.089 119.950 -0.002 0.000 2.146 28 F HA -0.021 4.508 4.527 0.003 0.000 0.298 28 F C 2.069 177.835 175.800 -0.056 0.000 1.096 28 F CA 0.858 58.844 58.000 -0.022 0.000 1.275 28 F CB -0.165 38.828 39.000 -0.011 0.000 1.008 28 F HN -0.130 nan 8.300 nan 0.000 0.480 29 L N -0.476 120.717 121.223 -0.050 0.000 2.291 29 L HA -0.112 4.229 4.340 0.002 0.000 0.214 29 L C 0.475 177.178 176.870 -0.279 0.000 1.120 29 L CA 0.732 55.457 54.840 -0.192 0.000 0.799 29 L CB -0.715 41.247 42.059 -0.162 0.000 0.925 29 L HN -0.022 nan 8.230 nan 0.000 0.446 30 D N 0.825 121.050 120.400 -0.290 0.000 2.489 30 D HA 0.043 4.685 4.640 0.002 0.000 0.237 30 D C 1.309 177.501 176.300 -0.181 0.000 1.212 30 D CA 0.169 54.010 54.000 -0.265 0.000 1.058 30 D CB 0.083 40.735 40.800 -0.248 0.000 1.098 30 D HN 0.131 nan 8.370 nan 0.000 0.509 31 I N 1.927 122.388 120.570 -0.182 0.000 2.118 31 I HA -0.346 3.826 4.170 0.002 0.000 0.241 31 I C 2.036 178.091 176.117 -0.104 0.000 1.070 31 I CA 1.228 62.435 61.300 -0.155 0.000 1.327 31 I CB -0.376 37.543 38.000 -0.135 0.000 1.034 31 I HN 0.378 nan 8.210 nan 0.000 0.405 32 N N 1.443 120.094 118.700 -0.081 0.000 2.461 32 N HA 0.004 4.745 4.740 0.002 0.000 0.188 32 N C 1.328 176.816 175.510 -0.036 0.000 1.134 32 N CA 0.841 53.860 53.050 -0.051 0.000 0.878 32 N CB -0.192 38.272 38.487 -0.039 0.000 0.972 32 N HN 0.432 nan 8.380 nan 0.000 0.456 33 G N 1.484 110.260 108.800 -0.040 0.000 2.180 33 G HA2 -0.412 3.550 3.960 0.002 0.000 0.263 33 G HA3 -0.412 3.550 3.960 0.002 0.000 0.263 33 G C 0.701 175.608 174.900 0.011 0.000 0.989 33 G CA 0.571 45.663 45.100 -0.013 0.000 0.692 33 G HN 0.730 nan 8.290 nan 0.000 0.526 34 N N 0.577 119.284 118.700 0.011 0.000 2.515 34 N HA 0.294 5.035 4.740 0.002 0.000 0.191 34 N C 1.684 177.235 175.510 0.069 0.000 1.182 34 N CA 0.974 54.042 53.050 0.031 0.000 0.879 34 N CB -0.512 37.988 38.487 0.021 0.000 0.984 34 N HN 1.641 nan 8.380 nan 0.000 0.453 35 G N -0.351 108.513 108.800 0.107 0.000 2.162 35 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 35 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 35 G C -0.362 174.722 174.900 0.307 0.000 0.976 35 G CA 0.580 45.805 45.100 0.208 0.000 0.655 35 G HN 0.563 nan 8.290 nan 0.000 0.533 36 K N -0.114 120.404 120.400 0.196 0.000 2.469 36 K HA 0.705 5.027 4.320 0.002 0.000 0.254 36 K C 0.052 176.635 176.600 -0.029 0.000 0.939 36 K CA -0.902 55.503 56.287 0.196 0.000 0.812 36 K CB 2.445 35.027 32.500 0.137 0.000 1.301 36 K HN 0.439 nan 8.250 nan 0.000 0.433 37 I N -1.524 118.977 120.570 -0.114 0.000 2.648 37 I HA 0.583 4.754 4.170 0.002 0.000 0.304 37 I C -0.184 175.869 176.117 -0.106 0.000 1.009 37 I CA -0.600 60.549 61.300 -0.252 0.000 1.114 37 I CB 2.096 39.766 38.000 -0.550 0.000 1.293 37 I HN 0.629 nan 8.210 nan 0.000 0.449 38 T N 1.472 115.954 114.554 -0.120 0.000 2.930 38 T HA 0.377 4.728 4.350 0.002 0.000 0.290 38 T C 0.526 175.141 174.700 -0.142 0.000 1.052 38 T CA -0.784 61.268 62.100 -0.081 0.000 1.017 38 T CB 2.009 70.855 68.868 -0.036 0.000 1.137 38 T HN 0.650 nan 8.240 nan 0.000 0.511 39 L N 1.014 122.128 121.223 -0.182 0.000 2.191 39 L HA 0.023 4.365 4.340 0.002 0.000 0.212 39 L C 1.597 178.305 176.870 -0.270 0.000 1.103 39 L CA 1.943 56.575 54.840 -0.348 0.000 0.769 39 L CB -1.254 40.425 42.059 -0.634 0.000 0.908 39 L HN 0.798 nan 8.230 nan 0.000 0.438 40 D N -0.553 119.830 120.400 -0.028 0.000 2.106 40 D HA -0.232 4.410 4.640 0.002 0.000 0.191 40 D C 2.004 178.313 176.300 0.013 0.000 0.997 40 D CA 1.852 55.939 54.000 0.144 0.000 0.834 40 D CB -0.139 40.748 40.800 0.143 0.000 0.956 40 D HN 0.475 nan 8.370 nan 0.000 0.448 41 E N -0.046 120.115 120.200 -0.064 0.000 2.077 41 E HA -0.124 4.227 4.350 0.002 0.000 0.193 41 E C 2.271 178.783 176.600 -0.147 0.000 0.989 41 E CA 0.556 56.890 56.400 -0.111 0.000 0.800 41 E CB -0.095 29.513 29.700 -0.153 0.000 0.746 41 E HN 0.331 nan 8.360 nan 0.000 0.452 42 I N 0.570 121.013 120.570 -0.213 0.000 2.179 42 I HA -0.263 3.908 4.170 0.002 0.000 0.242 42 I C 2.360 178.366 176.117 -0.185 0.000 1.088 42 I CA 0.840 61.963 61.300 -0.295 0.000 1.357 42 I CB -0.210 37.449 38.000 -0.568 0.000 1.051 42 I HN -0.017 nan 8.210 nan 0.000 0.409 43 V N -0.064 119.776 119.914 -0.124 0.000 2.343 43 V HA -0.299 3.822 4.120 0.002 0.000 0.247 43 V C 2.619 178.733 176.094 0.033 0.000 1.051 43 V CA 2.170 64.463 62.300 -0.013 0.000 1.036 43 V CB -0.600 31.259 31.823 0.059 0.000 0.654 43 V HN 0.513 nan 8.190 nan 0.000 0.451 44 S N -0.477 115.231 115.700 0.013 0.000 2.353 44 S HA -0.258 4.213 4.470 0.002 0.000 0.222 44 S C 2.151 176.761 174.600 0.017 0.000 1.035 44 S CA 1.705 59.913 58.200 0.013 0.000 1.025 44 S CB -0.209 62.983 63.200 -0.012 0.000 0.902 44 S HN 0.506 nan 8.310 nan 0.000 0.440 45 K N 0.535 120.930 120.400 -0.009 0.000 2.103 45 K HA 0.153 4.474 4.320 0.002 0.000 0.204 45 K C 2.059 178.735 176.600 0.126 0.000 1.052 45 K CA 1.103 57.398 56.287 0.014 0.000 0.945 45 K CB -0.372 32.090 32.500 -0.064 0.000 0.722 45 K HN 0.464 nan 8.250 nan 0.000 0.443 46 A N -0.341 122.569 122.820 0.150 0.000 2.267 46 A HA 0.082 4.403 4.320 0.002 0.000 0.213 46 A C 1.808 179.615 177.584 0.371 0.000 1.192 46 A CA 0.755 52.971 52.037 0.297 0.000 0.851 46 A CB 0.240 19.444 19.000 0.341 0.000 0.881 46 A HN 0.202 nan 8.150 nan 0.000 0.494 47 S N -1.404 114.450 115.700 0.257 0.000 3.448 47 S HA 0.037 4.508 4.470 0.002 0.000 0.254 47 S C 1.110 175.794 174.600 0.140 0.000 1.102 47 S CA 0.572 58.950 58.200 0.297 0.000 0.797 47 S CB -0.037 63.340 63.200 0.294 0.000 0.891 47 S HN 0.330 nan 8.310 nan 0.000 0.474 48 D N 2.203 122.664 120.400 0.101 0.000 2.104 48 D HA -0.084 4.557 4.640 0.002 0.000 0.194 48 D C 1.266 177.588 176.300 0.038 0.000 0.994 48 D CA 1.403 55.436 54.000 0.056 0.000 0.830 48 D CB -0.474 40.353 40.800 0.044 0.000 0.959 48 D HN 0.406 nan 8.370 nan 0.000 0.452 49 D N 0.506 120.941 120.400 0.058 0.000 2.084 49 D HA -0.108 4.533 4.640 0.002 0.000 0.194 49 D C 2.205 178.543 176.300 0.064 0.000 0.990 49 D CA 0.284 54.325 54.000 0.069 0.000 0.826 49 D CB -0.424 40.438 40.800 0.103 0.000 0.971 49 D HN 0.231 nan 8.370 nan 0.000 0.453 50 I N 0.220 120.817 120.570 0.045 0.000 2.179 50 I HA -0.292 3.880 4.170 0.002 0.000 0.242 50 I C 1.842 177.846 176.117 -0.188 0.000 1.088 50 I CA 1.246 62.483 61.300 -0.106 0.000 1.357 50 I CB 0.066 37.902 38.000 -0.274 0.000 1.051 50 I HN 0.018 nan 8.210 nan 0.000 0.409 51 C N 1.089 120.286 119.300 -0.171 0.000 2.422 51 C HA -0.042 4.419 4.460 0.002 0.000 0.279 51 C C 3.054 177.982 174.990 -0.103 0.000 1.305 51 C CA 0.817 59.731 59.018 -0.173 0.000 1.757 51 C CB -1.540 26.119 27.740 -0.136 0.000 1.962 51 C HN 0.700 nan 8.230 nan 0.000 0.499 52 A N 0.242 123.029 122.820 -0.055 0.000 1.872 52 A HA -0.142 4.180 4.320 0.002 0.000 0.214 52 A C 2.281 179.846 177.584 -0.032 0.000 1.187 52 A CA 1.407 53.425 52.037 -0.032 0.000 0.614 52 A CB -0.529 18.466 19.000 -0.009 0.000 0.826 52 A HN 0.495 nan 8.150 nan 0.000 0.442 53 K N -0.122 120.269 120.400 -0.014 0.000 2.074 53 K HA -0.088 4.233 4.320 0.002 0.000 0.209 53 K C 1.455 178.032 176.600 -0.039 0.000 1.048 53 K CA 1.419 57.712 56.287 0.009 0.000 0.926 53 K CB -0.383 32.180 32.500 0.105 0.000 0.713 53 K HN 0.528 nan 8.250 nan 0.000 0.444 54 L N 0.968 122.121 121.223 -0.116 0.000 2.612 54 L HA 0.061 4.402 4.340 0.002 0.000 0.230 54 L C -0.094 176.692 176.870 -0.141 0.000 1.140 54 L CA 0.130 54.858 54.840 -0.185 0.000 0.896 54 L CB -0.146 41.687 42.059 -0.375 0.000 1.065 54 L HN 0.216 nan 8.230 nan 0.000 0.447 55 E N -0.234 119.910 120.200 -0.093 0.000 2.360 55 E HA -0.233 4.119 4.350 0.002 0.000 0.238 55 E C 0.533 177.091 176.600 -0.070 0.000 1.186 55 E CA 0.226 56.586 56.400 -0.066 0.000 0.719 55 E CB -1.151 28.518 29.700 -0.051 0.000 1.236 55 E HN 0.533 nan 8.360 nan 0.000 0.386 56 A N 1.152 123.921 122.820 -0.085 0.000 2.429 56 A HA 0.333 4.655 4.320 0.002 0.000 0.242 56 A C 1.052 178.614 177.584 -0.036 0.000 1.088 56 A CA 0.517 52.512 52.037 -0.069 0.000 0.784 56 A CB 0.330 19.279 19.000 -0.084 0.000 1.038 56 A HN 0.347 nan 8.150 nan 0.000 0.501 57 T N -1.197 113.346 114.554 -0.019 0.000 2.849 57 T HA 0.431 4.782 4.350 0.002 0.000 0.284 57 T C -1.942 172.760 174.700 0.003 0.000 1.004 57 T CA -1.190 60.907 62.100 -0.005 0.000 1.021 57 T CB 0.651 69.521 68.868 0.003 0.000 1.013 57 T HN 0.334 nan 8.240 nan 0.000 0.527 58 P HA -0.160 nan 4.420 nan 0.000 0.215 58 P C 1.745 179.059 177.300 0.022 0.000 1.153 58 P CA 1.208 64.315 63.100 0.012 0.000 0.853 58 P CB 0.004 31.710 31.700 0.010 0.000 0.788 59 E N 0.416 120.630 120.200 0.024 0.000 2.077 59 E HA -0.230 4.121 4.350 0.002 0.000 0.193 59 E C 1.967 178.595 176.600 0.047 0.000 0.989 59 E CA 1.238 57.658 56.400 0.033 0.000 0.800 59 E CB -1.115 28.604 29.700 0.031 0.000 0.746 59 E HN 0.356 nan 8.360 nan 0.000 0.452 60 Q N 0.549 120.376 119.800 0.045 0.000 2.096 60 Q HA -0.102 4.240 4.340 0.002 0.000 0.204 60 Q C 2.289 178.336 176.000 0.079 0.000 0.982 60 Q CA 2.260 58.099 55.803 0.061 0.000 0.850 60 Q CB -0.224 28.536 28.738 0.037 0.000 0.901 60 Q HN 0.340 nan 8.270 nan 0.000 0.422 61 T N 0.939 115.524 114.554 0.051 0.000 2.746 61 T HA -0.193 4.158 4.350 0.002 0.000 0.267 61 T C 1.706 176.465 174.700 0.098 0.000 1.039 61 T CA 1.613 63.749 62.100 0.061 0.000 1.142 61 T CB -0.151 68.734 68.868 0.027 0.000 0.866 61 T HN 0.258 nan 8.240 nan 0.000 0.444 62 K N 1.031 121.475 120.400 0.073 0.000 2.057 62 K HA -0.042 4.280 4.320 0.002 0.000 0.206 62 K C 2.490 179.135 176.600 0.074 0.000 1.050 62 K CA 0.974 57.300 56.287 0.065 0.000 0.935 62 K CB -0.077 32.450 32.500 0.045 0.000 0.715 62 K HN 0.123 nan 8.250 nan 0.000 0.439 63 R N -0.076 120.476 120.500 0.088 0.000 2.073 63 R HA -0.205 4.137 4.340 0.002 0.000 0.234 63 R C 2.426 178.790 176.300 0.108 0.000 1.134 63 R CA 1.811 57.966 56.100 0.091 0.000 0.952 63 R CB -0.556 29.806 30.300 0.103 0.000 0.850 63 R HN 0.470 nan 8.270 nan 0.000 0.433 64 H N 0.560 119.669 119.070 0.066 0.000 2.319 64 H HA -0.194 4.363 4.556 0.002 0.000 0.299 64 H C 1.968 177.294 175.328 -0.003 0.000 1.092 64 H CA 2.307 58.400 56.048 0.075 0.000 1.302 64 H CB 0.024 29.857 29.762 0.118 0.000 1.373 64 H HN 0.408 nan 8.280 nan 0.000 0.497 65 Q N 0.327 120.191 119.800 0.107 0.000 2.124 65 Q HA -0.101 4.241 4.340 0.002 0.000 0.202 65 Q C 2.474 178.448 176.000 -0.044 0.000 0.977 65 Q CA 1.613 57.440 55.803 0.040 0.000 0.850 65 Q CB 0.124 28.916 28.738 0.089 0.000 0.901 65 Q HN 0.289 nan 8.270 nan 0.000 0.429 66 V N 0.152 120.050 119.914 -0.026 0.000 2.343 66 V HA -0.345 3.776 4.120 0.002 0.000 0.247 66 V C 2.407 178.437 176.094 -0.107 0.000 1.051 66 V CA 1.726 64.005 62.300 -0.036 0.000 1.036 66 V CB -0.538 31.284 31.823 -0.003 0.000 0.654 66 V HN 0.589 nan 8.190 nan 0.000 0.451 67 C N -0.948 118.243 119.300 -0.182 0.000 2.440 67 C HA -0.074 4.387 4.460 0.002 0.000 0.278 67 C C 2.725 177.394 174.990 -0.534 0.000 1.295 67 C CA 0.631 59.479 59.018 -0.284 0.000 1.738 67 C CB -0.773 26.817 27.740 -0.250 0.000 1.987 67 C HN 0.437 nan 8.230 nan 0.000 0.492 68 V N 0.901 120.402 119.914 -0.688 0.000 2.358 68 V HA -0.207 3.914 4.120 0.002 0.000 0.246 68 V C 2.352 178.344 176.094 -0.169 0.000 1.047 68 V CA 1.962 63.866 62.300 -0.661 0.000 1.035 68 V CB -0.717 30.819 31.823 -0.479 0.000 0.658 68 V HN 0.587 nan 8.190 nan 0.000 0.452 69 E N 0.274 120.404 120.200 -0.117 0.000 2.085 69 E HA -0.214 4.137 4.350 0.002 0.000 0.194 69 E C 2.311 178.879 176.600 -0.053 0.000 0.994 69 E CA 1.379 57.747 56.400 -0.053 0.000 0.801 69 E CB -0.346 29.341 29.700 -0.022 0.000 0.743 69 E HN 0.611 nan 8.360 nan 0.000 0.453 70 A N 0.864 123.634 122.820 -0.083 0.000 1.877 70 A HA -0.189 4.132 4.320 0.002 0.000 0.216 70 A C 1.993 179.513 177.584 -0.107 0.000 1.186 70 A CA 1.121 53.111 52.037 -0.078 0.000 0.620 70 A CB -0.768 18.196 19.000 -0.060 0.000 0.822 70 A HN 0.327 nan 8.150 nan 0.000 0.443 71 F N -0.380 119.389 119.950 -0.301 0.000 2.095 71 F HA -0.169 4.360 4.527 0.003 0.000 0.298 71 F C 1.868 177.374 175.800 -0.490 0.000 1.104 71 F CA 1.950 59.690 58.000 -0.433 0.000 1.232 71 F CB -0.312 38.306 39.000 -0.636 0.000 0.987 71 F HN 0.214 nan 8.300 nan 0.000 0.475 72 F N -0.029 119.850 119.950 -0.120 0.000 2.367 72 F HA 0.036 4.564 4.527 0.002 0.000 0.298 72 F C 2.466 178.157 175.800 -0.182 0.000 1.094 72 F CA 0.885 58.799 58.000 -0.143 0.000 1.409 72 F CB -0.717 38.262 39.000 -0.035 0.000 1.064 72 F HN -0.219 nan 8.300 nan 0.000 0.528 73 R N 0.094 120.569 120.500 -0.042 0.000 2.096 73 R HA -0.101 4.241 4.340 0.002 0.000 0.235 73 R C 2.526 178.735 176.300 -0.151 0.000 1.127 73 R CA 1.147 57.196 56.100 -0.085 0.000 0.968 73 R CB -0.974 29.280 30.300 -0.077 0.000 0.861 73 R HN 0.380 nan 8.270 nan 0.000 0.440 74 G N -0.322 108.329 108.800 -0.247 0.000 2.470 74 G HA2 -0.231 3.730 3.960 0.002 0.000 0.220 74 G HA3 -0.231 3.730 3.960 0.002 0.000 0.220 74 G C 1.185 175.871 174.900 -0.356 0.000 1.121 74 G CA 0.665 45.578 45.100 -0.312 0.000 0.766 74 G HN 0.358 nan 8.290 nan 0.000 0.553 75 C N 0.016 119.089 119.300 -0.378 0.000 2.562 75 C HA 0.478 4.939 4.460 0.002 0.000 0.266 75 C C 2.198 177.078 174.990 -0.183 0.000 1.382 75 C CA 0.311 59.132 59.018 -0.329 0.000 1.742 75 C CB -0.802 26.745 27.740 -0.321 0.000 1.812 75 C HN 0.784 nan 8.230 nan 0.000 0.559 76 G N -0.388 108.339 108.800 -0.121 0.000 2.179 76 G HA2 -0.159 3.802 3.960 0.002 0.000 0.220 76 G HA3 -0.159 3.802 3.960 0.002 0.000 0.220 76 G C 0.014 174.911 174.900 -0.005 0.000 0.990 76 G CA -0.285 44.778 45.100 -0.061 0.000 0.646 76 G HN 0.305 nan 8.290 nan 0.000 0.517 77 M N 0.094 119.707 119.600 0.021 0.000 2.247 77 M HA 0.799 5.280 4.480 0.002 0.000 0.326 77 M C 0.267 176.545 176.300 -0.038 0.000 1.134 77 M CA -0.012 55.305 55.300 0.028 0.000 1.136 77 M CB 1.198 33.843 32.600 0.075 0.000 1.454 77 M HN 0.263 nan 8.290 nan 0.000 0.467 78 E N 0.372 120.533 120.200 -0.064 0.000 2.390 78 E HA 0.390 4.741 4.350 0.002 0.000 0.280 78 E C -1.893 174.650 176.600 -0.095 0.000 0.992 78 E CA -0.508 55.842 56.400 -0.084 0.000 0.790 78 E CB 1.054 30.749 29.700 -0.009 0.000 1.248 78 E HN 0.365 nan 8.360 nan 0.000 0.447 79 Y N 1.589 121.889 120.300 -0.001 0.000 2.712 79 Y HA 0.290 4.842 4.550 0.002 0.000 0.333 79 Y C 1.831 177.727 175.900 -0.006 0.000 1.225 79 Y CA 2.013 60.108 58.100 -0.009 0.000 1.499 79 Y CB 0.738 39.191 38.460 -0.011 0.000 1.288 79 Y HN 0.741 nan 8.280 nan 0.000 0.575 80 G N 2.303 111.199 108.800 0.159 0.000 2.155 80 G HA2 -0.333 3.628 3.960 0.002 0.000 0.257 80 G HA3 -0.333 3.628 3.960 0.002 0.000 0.257 80 G C 0.111 175.043 174.900 0.053 0.000 0.983 80 G CA 0.338 45.490 45.100 0.087 0.000 0.676 80 G HN 0.580 nan 8.290 nan 0.000 0.528 81 K N 0.849 121.274 120.400 0.041 0.000 2.394 81 K HA 0.429 4.750 4.320 0.002 0.000 0.260 81 K C -0.206 176.413 176.600 0.031 0.000 0.967 81 K CA -0.640 55.667 56.287 0.032 0.000 0.855 81 K CB 0.745 33.263 32.500 0.028 0.000 1.101 81 K HN 0.291 nan 8.250 nan 0.000 0.433 82 E N 5.198 125.421 120.200 0.038 0.000 2.194 82 E HA 0.237 4.589 4.350 0.002 0.000 0.284 82 E C -0.293 176.355 176.600 0.080 0.000 1.035 82 E CA -0.545 55.884 56.400 0.049 0.000 0.836 82 E CB 1.183 30.910 29.700 0.046 0.000 1.070 82 E HN 0.402 nan 8.360 nan 0.000 0.401 83 I N 2.008 122.648 120.570 0.117 0.000 2.498 83 I HA 0.355 4.527 4.170 0.002 0.000 0.290 83 I C 0.312 176.605 176.117 0.293 0.000 1.032 83 I CA -0.785 60.622 61.300 0.178 0.000 1.073 83 I CB 1.325 39.444 38.000 0.199 0.000 1.251 83 I HN 0.463 nan 8.210 nan 0.000 0.426 84 A N 4.470 127.445 122.820 0.258 0.000 2.272 84 A HA 0.365 4.687 4.320 0.002 0.000 0.275 84 A C 0.792 178.491 177.584 0.191 0.000 1.096 84 A CA -0.188 52.021 52.037 0.285 0.000 0.822 84 A CB 0.213 19.308 19.000 0.159 0.000 1.088 84 A HN 0.683 nan 8.150 nan 0.000 0.495 85 F N 1.244 121.020 119.950 -0.290 0.000 2.065 85 F HA -0.088 4.441 4.527 0.002 0.000 0.298 85 F C -0.748 175.014 175.800 -0.064 0.000 1.112 85 F CA 2.753 60.434 58.000 -0.531 0.000 1.212 85 F CB -1.060 37.470 39.000 -0.784 0.000 0.975 85 F HN 0.386 nan 8.300 nan 0.000 0.476 86 P HA -0.197 nan 4.420 nan 0.000 0.215 86 P C 1.343 178.576 177.300 -0.112 0.000 1.157 86 P CA 1.894 64.948 63.100 -0.077 0.000 0.868 86 P CB -0.091 31.633 31.700 0.039 0.000 0.788 87 Q N -1.830 117.953 119.800 -0.029 0.000 2.119 87 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 87 Q C 1.938 177.932 176.000 -0.010 0.000 0.972 87 Q CA 1.187 56.986 55.803 -0.006 0.000 0.847 87 Q CB -1.275 27.491 28.738 0.045 0.000 0.903 87 Q HN 0.267 nan 8.270 nan 0.000 0.433 88 F N 0.313 120.199 119.950 -0.107 0.000 2.075 88 F HA -0.207 4.321 4.527 0.002 0.000 0.297 88 F C 1.761 177.460 175.800 -0.167 0.000 1.113 88 F CA 1.013 58.980 58.000 -0.055 0.000 1.218 88 F CB -0.364 38.712 39.000 0.127 0.000 0.984 88 F HN 0.161 nan 8.300 nan 0.000 0.472 89 L N 0.901 121.880 121.223 -0.407 0.000 2.042 89 L HA -0.235 4.106 4.340 0.002 0.000 0.210 89 L C 1.918 178.649 176.870 -0.232 0.000 1.076 89 L CA 2.143 56.717 54.840 -0.443 0.000 0.749 89 L CB -1.150 40.572 42.059 -0.561 0.000 0.893 89 L HN 0.112 nan 8.230 nan 0.000 0.432 90 D N -0.456 119.828 120.400 -0.194 0.000 2.117 90 D HA -0.127 4.514 4.640 0.002 0.000 0.197 90 D C 2.122 178.310 176.300 -0.186 0.000 0.987 90 D CA 1.405 55.322 54.000 -0.138 0.000 0.829 90 D CB -0.557 40.184 40.800 -0.098 0.000 0.961 90 D HN 0.509 nan 8.370 nan 0.000 0.460 91 G N -0.007 108.657 108.800 -0.227 0.000 2.446 91 G HA2 -0.290 3.671 3.960 0.002 0.000 0.217 91 G HA3 -0.290 3.671 3.960 0.002 0.000 0.217 91 G C 1.571 176.264 174.900 -0.344 0.000 1.168 91 G CA 0.847 45.787 45.100 -0.267 0.000 0.771 91 G HN 0.354 nan 8.290 nan 0.000 0.551 92 W N 1.598 122.530 121.300 -0.614 0.000 2.335 92 W HA -0.082 4.579 4.660 0.002 0.000 0.311 92 W C 2.651 178.869 176.519 -0.502 0.000 1.213 92 W CA 1.976 58.964 57.345 -0.595 0.000 1.274 92 W CB -0.056 29.007 29.460 -0.662 0.000 1.148 92 W HN 0.140 nan 8.180 nan 0.000 0.498 93 K N -0.163 119.930 120.400 -0.511 0.000 2.044 93 K HA -0.289 4.032 4.320 0.002 0.000 0.210 93 K C 2.224 178.465 176.600 -0.598 0.000 1.049 93 K CA 2.090 57.982 56.287 -0.658 0.000 0.927 93 K CB -0.617 31.745 32.500 -0.230 0.000 0.713 93 K HN 0.323 nan 8.250 nan 0.000 0.443 94 Q N 0.434 119.989 119.800 -0.408 0.000 2.061 94 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 94 Q C 2.270 178.029 176.000 -0.401 0.000 0.984 94 Q CA 1.381 56.989 55.803 -0.324 0.000 0.846 94 Q CB -0.193 28.397 28.738 -0.246 0.000 0.902 94 Q HN 0.203 nan 8.270 nan 0.000 0.421 95 L N 0.477 121.398 121.223 -0.504 0.000 2.046 95 L HA -0.101 4.240 4.340 0.002 0.000 0.208 95 L C 2.140 178.654 176.870 -0.594 0.000 1.077 95 L CA 2.096 56.623 54.840 -0.521 0.000 0.747 95 L CB -0.750 40.944 42.059 -0.608 0.000 0.896 95 L HN 0.114 nan 8.230 nan 0.000 0.432 96 A N -1.703 120.557 122.820 -0.933 0.000 1.933 96 A HA -0.177 4.145 4.320 0.002 0.000 0.218 96 A C 2.244 179.360 177.584 -0.780 0.000 1.175 96 A CA 2.158 53.505 52.037 -1.149 0.000 0.628 96 A CB -1.118 16.505 19.000 -2.295 0.000 0.814 96 A HN 0.511 nan 8.150 nan 0.000 0.444 97 T N 0.414 114.629 114.554 -0.565 0.000 2.674 97 T HA -0.151 4.200 4.350 0.002 0.000 0.265 97 T C 2.398 177.033 174.700 -0.108 0.000 1.039 97 T CA 2.133 64.136 62.100 -0.162 0.000 1.150 97 T CB -0.451 68.344 68.868 -0.122 0.000 0.864 97 T HN 0.797 nan 8.240 nan 0.000 0.427 98 S N 1.465 117.066 115.700 -0.165 0.000 2.423 98 S HA -0.079 4.393 4.470 0.002 0.000 0.231 98 S C 1.875 176.429 174.600 -0.076 0.000 1.014 98 S CA 0.729 58.864 58.200 -0.108 0.000 0.965 98 S CB -0.288 62.835 63.200 -0.128 0.000 0.785 98 S HN 0.323 nan 8.310 nan 0.000 0.495 99 E N 1.053 121.184 120.200 -0.115 0.000 2.152 99 E HA 0.028 4.380 4.350 0.002 0.000 0.192 99 E C 1.981 178.607 176.600 0.042 0.000 0.983 99 E CA 0.563 56.934 56.400 -0.049 0.000 0.818 99 E CB -0.532 29.120 29.700 -0.081 0.000 0.758 99 E HN 0.495 nan 8.360 nan 0.000 0.467 100 L N 1.911 123.161 121.223 0.045 0.000 2.042 100 L HA -0.197 4.144 4.340 0.002 0.000 0.210 100 L C 1.915 178.918 176.870 0.222 0.000 1.076 100 L CA 1.873 56.803 54.840 0.149 0.000 0.749 100 L CB -0.267 41.900 42.059 0.181 0.000 0.893 100 L HN -0.057 nan 8.230 nan 0.000 0.432 101 K N -0.659 119.819 120.400 0.129 0.000 2.057 101 K HA -0.183 4.138 4.320 0.002 0.000 0.206 101 K C 2.171 178.829 176.600 0.096 0.000 1.050 101 K CA 1.490 57.840 56.287 0.105 0.000 0.935 101 K CB -0.175 32.353 32.500 0.046 0.000 0.715 101 K HN 0.283 nan 8.250 nan 0.000 0.439 102 K N 0.245 120.695 120.400 0.083 0.000 2.032 102 K HA -0.215 4.106 4.320 0.002 0.000 0.209 102 K C 1.823 178.487 176.600 0.107 0.000 1.048 102 K CA 1.764 58.092 56.287 0.068 0.000 0.927 102 K CB -0.263 32.267 32.500 0.050 0.000 0.712 102 K HN 0.254 nan 8.250 nan 0.000 0.441 103 W N 1.277 122.567 121.300 -0.018 0.000 2.321 103 W HA -0.294 4.367 4.660 0.002 0.000 0.306 103 W C 2.008 178.521 176.519 -0.009 0.000 1.217 103 W CA 2.297 59.633 57.345 -0.015 0.000 1.257 103 W CB -0.398 29.055 29.460 -0.012 0.000 1.145 103 W HN 0.101 nan 8.180 nan 0.000 0.509 104 A N 0.599 123.443 122.820 0.041 0.000 1.972 104 A HA -0.134 4.188 4.320 0.002 0.000 0.219 104 A C 1.926 179.391 177.584 -0.197 0.000 1.169 104 A CA 1.494 53.425 52.037 -0.176 0.000 0.635 104 A CB -0.651 18.384 19.000 0.060 0.000 0.810 104 A HN 0.419 nan 8.150 nan 0.000 0.446 105 R N -0.473 119.963 120.500 -0.107 0.000 2.335 105 R HA 0.070 4.412 4.340 0.002 0.000 0.223 105 R C -0.245 175.986 176.300 -0.116 0.000 0.940 105 R CA 0.125 56.170 56.100 -0.092 0.000 1.086 105 R CB -0.188 30.085 30.300 -0.045 0.000 1.073 105 R HN 0.440 nan 8.270 nan 0.000 0.504 106 N N 2.034 120.623 118.700 -0.185 0.000 2.735 106 N HA -0.173 4.568 4.740 0.002 0.000 0.248 106 N C -0.953 174.501 175.510 -0.093 0.000 1.083 106 N CA 1.174 54.123 53.050 -0.168 0.000 0.703 106 N CB -0.706 37.694 38.487 -0.145 0.000 1.005 106 N HN 0.515 nan 8.380 nan 0.000 0.550 107 E N 0.348 120.510 120.200 -0.064 0.000 2.227 107 E HA 0.407 4.758 4.350 0.002 0.000 0.268 107 E C -2.061 174.539 176.600 0.000 0.000 0.990 107 E CA -1.634 54.751 56.400 -0.025 0.000 0.856 107 E CB 0.918 30.611 29.700 -0.011 0.000 1.159 107 E HN 0.086 nan 8.360 nan 0.000 0.401 108 P HA 0.008 nan 4.420 nan 0.000 0.276 108 P C -0.539 176.789 177.300 0.047 0.000 1.230 108 P CA -0.177 62.941 63.100 0.030 0.000 0.776 108 P CB 0.635 32.349 31.700 0.024 0.000 0.888 109 T N -0.563 114.031 114.554 0.068 0.000 2.944 109 T HA 0.345 4.696 4.350 0.002 0.000 0.284 109 T C 1.573 176.326 174.700 0.088 0.000 1.010 109 T CA -0.938 61.207 62.100 0.075 0.000 1.025 109 T CB 0.699 69.618 68.868 0.085 0.000 1.079 109 T HN 0.175 nan 8.240 nan 0.000 0.516 110 L N 0.625 121.913 121.223 0.108 0.000 2.079 110 L HA -0.084 4.258 4.340 0.002 0.000 0.210 110 L C 2.507 179.524 176.870 0.245 0.000 1.081 110 L CA 0.945 55.887 54.840 0.168 0.000 0.752 110 L CB -0.617 41.565 42.059 0.204 0.000 0.896 110 L HN 0.643 nan 8.230 nan 0.000 0.433 111 I N -0.129 120.568 120.570 0.211 0.000 2.252 111 I HA -0.235 3.936 4.170 0.002 0.000 0.245 111 I C 2.748 178.936 176.117 0.119 0.000 1.102 111 I CA 1.191 62.586 61.300 0.158 0.000 1.385 111 I CB -0.908 37.111 38.000 0.031 0.000 1.064 111 I HN 0.285 nan 8.210 nan 0.000 0.414 112 R N 1.643 122.190 120.500 0.079 0.000 2.081 112 R HA -0.177 4.164 4.340 0.002 0.000 0.235 112 R C 2.064 178.429 176.300 0.108 0.000 1.131 112 R CA 1.689 57.831 56.100 0.069 0.000 0.960 112 R CB -0.487 29.844 30.300 0.052 0.000 0.856 112 R HN 0.377 nan 8.270 nan 0.000 0.436 113 E N -1.189 119.089 120.200 0.131 0.000 2.077 113 E HA -0.204 4.148 4.350 0.002 0.000 0.193 113 E C 1.521 178.255 176.600 0.224 0.000 0.989 113 E CA 1.189 57.673 56.400 0.141 0.000 0.800 113 E CB -0.389 29.376 29.700 0.109 0.000 0.746 113 E HN 0.374 nan 8.360 nan 0.000 0.452 114 W N 1.490 122.807 121.300 0.029 0.000 2.358 114 W HA -0.061 4.601 4.660 0.004 0.000 0.303 114 W C 2.177 178.753 176.519 0.093 0.000 1.208 114 W CA 1.740 59.099 57.345 0.023 0.000 1.274 114 W CB -0.994 28.448 29.460 -0.029 0.000 1.138 114 W HN 0.069 nan 8.180 nan 0.000 0.515 115 G N 0.411 109.344 108.800 0.222 0.000 2.469 115 G HA2 -0.334 3.628 3.960 0.002 0.000 0.219 115 G HA3 -0.334 3.628 3.960 0.002 0.000 0.219 115 G C 1.308 176.317 174.900 0.183 0.000 1.150 115 G CA 1.446 46.626 45.100 0.133 0.000 0.763 115 G HN 0.227 nan 8.290 nan 0.000 0.561 116 D N 0.874 121.374 120.400 0.168 0.000 2.117 116 D HA -0.020 4.621 4.640 0.002 0.000 0.197 116 D C 2.836 179.290 176.300 0.256 0.000 0.987 116 D CA 1.191 55.293 54.000 0.170 0.000 0.829 116 D CB -0.435 40.432 40.800 0.112 0.000 0.961 116 D HN 0.322 nan 8.370 nan 0.000 0.460 117 A N 0.724 123.709 122.820 0.276 0.000 1.902 117 A HA -0.128 4.193 4.320 0.002 0.000 0.217 117 A C 2.561 180.366 177.584 0.368 0.000 1.181 117 A CA 1.178 53.400 52.037 0.309 0.000 0.623 117 A CB -0.763 18.428 19.000 0.318 0.000 0.818 117 A HN 0.132 nan 8.150 nan 0.000 0.443 118 V N -1.295 118.873 119.914 0.424 0.000 2.287 118 V HA -0.264 3.857 4.120 0.002 0.000 0.248 118 V C 2.270 178.573 176.094 0.348 0.000 1.053 118 V CA 2.228 64.740 62.300 0.353 0.000 1.027 118 V CB -0.978 30.949 31.823 0.173 0.000 0.646 118 V HN 0.594 nan 8.190 nan 0.000 0.447 119 F N 1.339 121.383 119.950 0.157 0.000 2.091 119 F HA -0.266 4.262 4.527 0.002 0.000 0.299 119 F C 2.227 178.132 175.800 0.175 0.000 1.103 119 F CA 2.318 60.403 58.000 0.142 0.000 1.228 119 F CB -0.379 38.675 39.000 0.090 0.000 0.984 119 F HN 0.249 nan 8.300 nan 0.000 0.477 120 D N 0.030 120.620 120.400 0.317 0.000 2.149 120 D HA -0.205 4.436 4.640 0.002 0.000 0.198 120 D C 2.206 178.563 176.300 0.095 0.000 0.990 120 D CA 1.663 55.779 54.000 0.194 0.000 0.839 120 D CB -0.222 40.690 40.800 0.186 0.000 0.948 120 D HN 0.405 nan 8.370 nan 0.000 0.460 121 I N -0.826 119.799 120.570 0.091 0.000 2.286 121 I HA -0.194 3.977 4.170 0.002 0.000 0.245 121 I C 1.683 177.743 176.117 -0.096 0.000 1.104 121 I CA 0.589 61.872 61.300 -0.029 0.000 1.397 121 I CB -0.218 37.718 38.000 -0.107 0.000 1.072 121 I HN -0.004 nan 8.210 nan 0.000 0.417 122 F N 0.580 120.460 119.950 -0.116 0.000 2.293 122 F HA -0.164 4.364 4.527 0.002 0.000 0.300 122 F C 1.259 176.974 175.800 -0.141 0.000 1.086 122 F CA 0.901 58.826 58.000 -0.125 0.000 1.375 122 F CB -0.228 38.683 39.000 -0.148 0.000 1.045 122 F HN 0.004 nan 8.300 nan 0.000 0.516 123 D N 0.460 120.843 120.400 -0.028 0.000 2.619 123 D HA 0.032 4.673 4.640 0.002 0.000 0.224 123 D C 1.259 177.552 176.300 -0.011 0.000 1.133 123 D CA 0.142 54.098 54.000 -0.073 0.000 1.017 123 D CB 0.111 40.813 40.800 -0.162 0.000 1.077 123 D HN -0.140 nan 8.370 nan 0.000 0.503 124 K N 1.423 121.823 120.400 0.000 0.000 2.026 124 K HA -0.072 4.250 4.320 0.002 0.000 0.208 124 K C 0.746 177.352 176.600 0.010 0.000 1.048 124 K CA 0.931 57.218 56.287 -0.000 0.000 0.929 124 K CB -0.397 32.100 32.500 -0.004 0.000 0.713 124 K HN 0.579 nan 8.250 nan 0.000 0.439 125 D N -1.297 119.113 120.400 0.017 0.000 2.289 125 D HA 0.066 4.708 4.640 0.002 0.000 0.266 125 D C 1.049 177.367 176.300 0.031 0.000 1.243 125 D CA 0.012 54.026 54.000 0.023 0.000 1.019 125 D CB -0.354 40.461 40.800 0.025 0.000 1.126 125 D HN 0.054 nan 8.370 nan 0.000 0.541 126 G N -1.983 106.840 108.800 0.038 0.000 3.805 126 G HA2 0.168 4.129 3.960 0.002 0.000 0.290 126 G HA3 0.168 4.129 3.960 0.002 0.000 0.290 126 G C 0.921 175.860 174.900 0.066 0.000 1.077 126 G CA 0.291 45.422 45.100 0.051 0.000 0.852 126 G HN 0.453 nan 8.290 nan 0.000 0.531 127 S N -0.636 115.103 115.700 0.065 0.000 2.436 127 S HA 0.268 4.739 4.470 0.002 0.000 0.228 127 S C 2.033 176.700 174.600 0.112 0.000 1.014 127 S CA 1.220 59.465 58.200 0.075 0.000 0.950 127 S CB -0.135 63.103 63.200 0.063 0.000 0.784 127 S HN 1.439 nan 8.310 nan 0.000 0.504 128 G N 0.801 109.695 108.800 0.156 0.000 2.157 128 G HA2 -0.194 3.767 3.960 0.002 0.000 0.248 128 G HA3 -0.194 3.767 3.960 0.002 0.000 0.248 128 G C 0.203 175.319 174.900 0.361 0.000 0.979 128 G CA 0.545 45.809 45.100 0.274 0.000 0.650 128 G HN 1.474 nan 8.290 nan 0.000 0.529 129 T N -1.797 112.894 114.554 0.229 0.000 2.896 129 T HA 0.739 5.090 4.350 0.002 0.000 0.297 129 T C -0.557 174.183 174.700 0.066 0.000 1.108 129 T CA -1.075 61.162 62.100 0.229 0.000 1.004 129 T CB 2.502 71.467 68.868 0.163 0.000 1.159 129 T HN 0.468 nan 8.240 nan 0.000 0.499 130 I N 3.365 123.972 120.570 0.061 0.000 2.321 130 I HA 0.394 4.566 4.170 0.002 0.000 0.291 130 I C 1.090 177.324 176.117 0.195 0.000 0.998 130 I CA -0.451 60.884 61.300 0.059 0.000 1.227 130 I CB 0.812 38.823 38.000 0.019 0.000 1.368 130 I HN 1.035 nan 8.210 nan 0.000 0.466 131 T N 2.546 117.199 114.554 0.165 0.000 2.923 131 T HA 0.387 4.739 4.350 0.002 0.000 0.281 131 T C 1.054 175.759 174.700 0.008 0.000 0.995 131 T CA -0.731 61.441 62.100 0.121 0.000 0.985 131 T CB 1.704 70.598 68.868 0.044 0.000 1.114 131 T HN 0.351 nan 8.240 nan 0.000 0.548 132 L N 1.293 122.294 121.223 -0.370 0.000 2.042 132 L HA -0.081 4.261 4.340 0.002 0.000 0.210 132 L C 2.273 179.086 176.870 -0.096 0.000 1.076 132 L CA 2.301 56.780 54.840 -0.603 0.000 0.749 132 L CB -1.067 40.532 42.059 -0.768 0.000 0.893 132 L HN 0.891 nan 8.230 nan 0.000 0.432 133 D N -1.181 119.194 120.400 -0.042 0.000 2.117 133 D HA -0.247 4.395 4.640 0.002 0.000 0.197 133 D C 1.732 178.091 176.300 0.099 0.000 0.987 133 D CA 1.614 55.631 54.000 0.028 0.000 0.829 133 D CB -0.489 40.316 40.800 0.009 0.000 0.961 133 D HN 0.552 nan 8.370 nan 0.000 0.460 134 E N -0.310 119.972 120.200 0.136 0.000 2.072 134 E HA -0.120 4.231 4.350 0.002 0.000 0.191 134 E C 1.870 178.693 176.600 0.372 0.000 0.985 134 E CA 0.688 57.210 56.400 0.202 0.000 0.801 134 E CB -0.321 29.490 29.700 0.184 0.000 0.750 134 E HN 0.346 nan 8.360 nan 0.000 0.452 135 W N 2.164 123.590 121.300 0.211 0.000 2.358 135 W HA -0.142 4.519 4.660 0.003 0.000 0.303 135 W C 1.762 178.458 176.519 0.294 0.000 1.208 135 W CA 1.386 58.907 57.345 0.293 0.000 1.274 135 W CB 0.097 29.728 29.460 0.285 0.000 1.138 135 W HN -0.157 nan 8.180 nan 0.000 0.515 136 K N -0.155 120.421 120.400 0.293 0.000 2.362 136 K HA -0.076 4.246 4.320 0.002 0.000 0.200 136 K C 2.082 178.706 176.600 0.040 0.000 1.046 136 K CA 0.842 57.192 56.287 0.105 0.000 0.952 136 K CB -0.359 32.217 32.500 0.127 0.000 0.753 136 K HN 0.170 nan 8.250 nan 0.000 0.466 137 A N 0.564 123.438 122.820 0.090 0.000 2.019 137 A HA -0.166 4.155 4.320 0.002 0.000 0.219 137 A C 0.633 178.254 177.584 0.061 0.000 1.164 137 A CA 0.963 53.028 52.037 0.047 0.000 0.644 137 A CB -0.253 18.754 19.000 0.013 0.000 0.805 137 A HN 0.332 nan 8.150 nan 0.000 0.449 138 Y N -0.521 119.741 120.300 -0.063 0.000 2.341 138 Y HA 0.526 5.077 4.550 0.002 0.000 0.337 138 Y C 1.000 176.845 175.900 -0.092 0.000 1.014 138 Y CA -1.180 56.883 58.100 -0.062 0.000 1.111 138 Y CB 1.465 39.935 38.460 0.017 0.000 1.194 138 Y HN -0.055 nan 8.280 nan 0.000 0.462 139 G N 5.083 113.543 108.800 -0.566 0.000 3.314 139 G HA2 0.205 4.166 3.960 0.002 0.000 0.238 139 G HA3 0.205 4.166 3.960 0.002 0.000 0.238 139 G C -0.462 174.056 174.900 -0.637 0.000 1.184 139 G CA -0.296 44.510 45.100 -0.491 0.000 0.806 139 G HN 0.570 nan 8.290 nan 0.000 0.536 140 K N -1.257 118.475 120.400 -1.114 0.000 1.857 140 K HA -0.244 4.078 4.320 0.002 0.000 0.673 140 K C 1.231 177.565 176.600 -0.445 0.000 2.567 140 K CA 0.809 56.680 56.287 -0.693 0.000 1.857 140 K CB -1.121 31.193 32.500 -0.311 0.000 2.792 140 K HN 0.402 nan 8.250 nan 0.000 0.151 141 I N -0.872 119.634 120.570 -0.108 0.000 2.226 141 I HA -0.273 3.898 4.170 0.002 0.000 0.245 141 I C 2.260 178.367 176.117 -0.015 0.000 1.100 141 I CA 2.077 63.409 61.300 0.054 0.000 1.374 141 I CB -0.451 37.628 38.000 0.131 0.000 1.057 141 I HN 0.682 nan 8.210 nan 0.000 0.413 142 S N 1.270 116.857 115.700 -0.188 0.000 2.419 142 S HA 0.065 4.537 4.470 0.002 0.000 0.233 142 S C 1.936 176.485 174.600 -0.085 0.000 1.016 142 S CA 0.613 58.684 58.200 -0.214 0.000 0.974 142 S CB -1.238 61.798 63.200 -0.274 0.000 0.786 142 S HN 1.201 nan 8.310 nan 0.000 0.492 143 G N 0.631 109.358 108.800 -0.122 0.000 2.176 143 G HA2 -0.231 3.730 3.960 0.002 0.000 0.252 143 G HA3 -0.231 3.730 3.960 0.002 0.000 0.252 143 G C -0.188 174.661 174.900 -0.085 0.000 1.024 143 G CA 0.441 45.476 45.100 -0.108 0.000 0.755 143 G HN 0.637 nan 8.290 nan 0.000 0.507 144 I N 0.949 121.462 120.570 -0.095 0.000 2.447 144 I HA 0.395 4.567 4.170 0.002 0.000 0.287 144 I C 0.202 176.272 176.117 -0.079 0.000 1.023 144 I CA -0.650 60.608 61.300 -0.071 0.000 1.083 144 I CB 2.204 40.172 38.000 -0.054 0.000 1.245 144 I HN 0.059 nan 8.210 nan 0.000 0.434 145 S N 7.044 122.705 115.700 -0.065 0.000 2.513 145 S HA 0.478 4.949 4.470 0.002 0.000 0.276 145 S C -1.764 172.813 174.600 -0.039 0.000 1.254 145 S CA -0.882 57.283 58.200 -0.059 0.000 1.053 145 S CB 0.305 63.474 63.200 -0.051 0.000 0.958 145 S HN 0.484 nan 8.310 nan 0.000 0.491 146 P HA 0.332 nan 4.420 nan 0.000 0.302 146 P C -0.123 177.175 177.300 -0.003 0.000 1.307 146 P CA -0.679 62.413 63.100 -0.015 0.000 0.754 146 P CB 0.168 31.863 31.700 -0.007 0.000 1.298 147 S N -1.463 114.239 115.700 0.004 0.000 2.584 147 S HA -0.027 4.444 4.470 0.002 0.000 0.270 147 S C 1.269 175.883 174.600 0.023 0.000 1.346 147 S CA -0.180 58.026 58.200 0.009 0.000 1.018 147 S CB 0.362 63.567 63.200 0.008 0.000 0.899 147 S HN 0.510 nan 8.310 nan 0.000 0.542 148 Q N 0.510 120.324 119.800 0.022 0.000 2.297 148 Q HA -0.167 4.175 4.340 0.002 0.000 0.208 148 Q C 1.670 177.696 176.000 0.043 0.000 0.981 148 Q CA 1.779 57.602 55.803 0.033 0.000 0.876 148 Q CB -0.079 28.672 28.738 0.022 0.000 0.921 148 Q HN 0.905 nan 8.270 nan 0.000 0.446 149 E N -0.350 119.870 120.200 0.034 0.000 2.140 149 E HA -0.103 4.249 4.350 0.002 0.000 0.191 149 E C 1.426 178.053 176.600 0.045 0.000 0.973 149 E CA 0.699 57.119 56.400 0.034 0.000 0.829 149 E CB 0.256 29.968 29.700 0.020 0.000 0.781 149 E HN 0.325 nan 8.360 nan 0.000 0.466 150 D N 0.497 120.924 120.400 0.045 0.000 2.144 150 D HA -0.122 4.519 4.640 0.002 0.000 0.200 150 D C 1.959 178.321 176.300 0.104 0.000 0.978 150 D CA 0.662 54.693 54.000 0.053 0.000 0.833 150 D CB -0.366 40.453 40.800 0.033 0.000 0.961 150 D HN 0.185 nan 8.370 nan 0.000 0.470 151 C N 1.200 120.579 119.300 0.131 0.000 2.393 151 C HA -0.153 4.308 4.460 0.002 0.000 0.276 151 C C 2.569 177.724 174.990 0.275 0.000 1.215 151 C CA 0.798 59.961 59.018 0.241 0.000 1.743 151 C CB -0.839 27.020 27.740 0.199 0.000 2.044 151 C HN 0.431 nan 8.230 nan 0.000 0.464 152 E N 0.200 120.495 120.200 0.160 0.000 2.204 152 E HA -0.102 4.249 4.350 0.002 0.000 0.194 152 E C 2.204 178.876 176.600 0.119 0.000 0.989 152 E CA 1.094 57.563 56.400 0.114 0.000 0.824 152 E CB -0.170 29.561 29.700 0.051 0.000 0.756 152 E HN 0.709 nan 8.360 nan 0.000 0.477 153 A N 0.629 123.509 122.820 0.100 0.000 1.935 153 A HA -0.068 4.253 4.320 0.002 0.000 0.214 153 A C 2.300 179.933 177.584 0.081 0.000 1.178 153 A CA 1.095 53.178 52.037 0.076 0.000 0.640 153 A CB -0.458 18.567 19.000 0.041 0.000 0.825 153 A HN 0.101 nan 8.150 nan 0.000 0.447 154 T N -0.544 114.076 114.554 0.109 0.000 2.720 154 T HA -0.156 4.195 4.350 0.002 0.000 0.268 154 T C 1.579 176.267 174.700 -0.020 0.000 1.037 154 T CA 1.704 63.877 62.100 0.121 0.000 1.144 154 T CB -0.411 68.618 68.868 0.270 0.000 0.864 154 T HN 0.483 nan 8.240 nan 0.000 0.444 155 F N 2.146 121.903 119.950 -0.321 0.000 2.095 155 F HA -0.118 4.410 4.527 0.001 0.000 0.298 155 F C 2.465 178.068 175.800 -0.328 0.000 1.104 155 F CA 1.371 58.986 58.000 -0.641 0.000 1.232 155 F CB -0.110 38.523 39.000 -0.612 0.000 0.987 155 F HN -0.059 nan 8.300 nan 0.000 0.475 156 R N -1.228 119.276 120.500 0.006 0.000 2.096 156 R HA -0.221 4.120 4.340 0.002 0.000 0.235 156 R C 2.104 178.352 176.300 -0.087 0.000 1.127 156 R CA 1.629 57.716 56.100 -0.021 0.000 0.968 156 R CB -0.922 29.420 30.300 0.070 0.000 0.861 156 R HN 0.415 nan 8.270 nan 0.000 0.440 157 H N -0.002 118.981 119.070 -0.145 0.000 2.357 157 H HA -0.055 4.501 4.556 0.001 0.000 0.301 157 H C 1.939 177.161 175.328 -0.177 0.000 1.082 157 H CA 1.582 57.555 56.048 -0.125 0.000 1.342 157 H CB -0.094 29.622 29.762 -0.075 0.000 1.389 157 H HN 0.139 nan 8.280 nan 0.000 0.511 158 C N 0.219 119.363 119.300 -0.260 0.000 2.435 158 C HA -0.076 4.385 4.460 0.002 0.000 0.279 158 C C 1.034 175.788 174.990 -0.393 0.000 1.321 158 C CA 0.616 59.434 59.018 -0.334 0.000 1.752 158 C CB -0.815 26.699 27.740 -0.376 0.000 1.959 158 C HN 0.628 nan 8.230 nan 0.000 0.500 159 D N 0.814 120.917 120.400 -0.496 0.000 2.441 159 D HA 0.141 4.783 4.640 0.002 0.000 0.243 159 D C 0.991 177.143 176.300 -0.247 0.000 1.257 159 D CA 0.115 53.875 54.000 -0.401 0.000 1.027 159 D CB -0.057 40.463 40.800 -0.467 0.000 1.084 159 D HN 0.329 nan 8.370 nan 0.000 0.514 160 L N 2.123 123.225 121.223 -0.203 0.000 1.943 160 L HA -0.100 4.241 4.340 0.002 0.000 0.215 160 L C 1.306 178.109 176.870 -0.113 0.000 1.074 160 L CA 1.172 55.916 54.840 -0.161 0.000 0.759 160 L CB -0.705 41.278 42.059 -0.126 0.000 0.888 160 L HN 0.502 nan 8.230 nan 0.000 0.433 161 D N -0.705 119.644 120.400 -0.084 0.000 2.369 161 D HA -0.078 4.563 4.640 0.002 0.000 0.241 161 D C -0.153 176.111 176.300 -0.060 0.000 1.271 161 D CA -0.086 53.879 54.000 -0.057 0.000 0.942 161 D CB 0.209 40.986 40.800 -0.038 0.000 1.129 161 D HN 0.081 nan 8.370 nan 0.000 0.476 162 D N -0.861 119.517 120.400 -0.037 0.000 2.738 162 D HA 0.009 4.651 4.640 0.002 0.000 0.246 162 D C 0.858 177.154 176.300 -0.008 0.000 1.270 162 D CA 0.086 54.070 54.000 -0.026 0.000 0.833 162 D CB 0.107 40.898 40.800 -0.015 0.000 1.040 162 D HN 0.438 nan 8.370 nan 0.000 0.487 163 S N -0.327 115.366 115.700 -0.010 0.000 2.507 163 S HA -0.003 4.468 4.470 0.002 0.000 0.235 163 S C 1.811 176.431 174.600 0.034 0.000 0.988 163 S CA 0.958 59.164 58.200 0.010 0.000 0.944 163 S CB -0.060 63.145 63.200 0.008 0.000 0.762 163 S HN 0.392 nan 8.310 nan 0.000 0.526 164 G N 1.069 109.898 108.800 0.048 0.000 2.176 164 G HA2 -0.187 3.774 3.960 0.002 0.000 0.253 164 G HA3 -0.187 3.774 3.960 0.002 0.000 0.253 164 G C -0.325 174.683 174.900 0.180 0.000 0.979 164 G CA 0.365 45.528 45.100 0.106 0.000 0.641 164 G HN 0.966 nan 8.290 nan 0.000 0.530 165 D N -1.092 119.384 120.400 0.126 0.000 2.677 165 D HA 0.611 5.253 4.640 0.002 0.000 0.298 165 D C -0.383 175.937 176.300 0.033 0.000 1.250 165 D CA -0.957 53.145 54.000 0.170 0.000 0.888 165 D CB 0.361 41.249 40.800 0.147 0.000 1.397 165 D HN 0.340 nan 8.370 nan 0.000 0.461 166 L N 0.547 121.807 121.223 0.060 0.000 2.322 166 L HA 0.516 4.857 4.340 0.002 0.000 0.281 166 L C -0.240 176.739 176.870 0.182 0.000 1.014 166 L CA -0.997 53.857 54.840 0.024 0.000 0.815 166 L CB 1.275 43.305 42.059 -0.049 0.000 1.247 166 L HN 0.483 nan 8.230 nan 0.000 0.421 167 D N 1.422 121.899 120.400 0.127 0.000 2.478 167 D HA 0.128 4.770 4.640 0.002 0.000 0.274 167 D C 0.852 177.206 176.300 0.090 0.000 1.234 167 D CA -0.715 53.364 54.000 0.132 0.000 1.069 167 D CB 0.899 41.711 40.800 0.020 0.000 1.113 167 D HN 0.125 nan 8.370 nan 0.000 0.571 168 V N 0.061 119.836 119.914 -0.231 0.000 2.358 168 V HA -0.217 3.904 4.120 0.002 0.000 0.246 168 V C 1.066 177.109 176.094 -0.085 0.000 1.047 168 V CA 2.379 64.463 62.300 -0.361 0.000 1.035 168 V CB -0.869 30.612 31.823 -0.571 0.000 0.658 168 V HN 0.540 nan 8.190 nan 0.000 0.452 169 D N -0.345 120.024 120.400 -0.052 0.000 2.117 169 D HA -0.189 4.453 4.640 0.002 0.000 0.197 169 D C 2.054 178.373 176.300 0.032 0.000 0.987 169 D CA 1.576 55.579 54.000 0.005 0.000 0.829 169 D CB -0.181 40.623 40.800 0.007 0.000 0.961 169 D HN 0.590 nan 8.370 nan 0.000 0.460 170 E N -0.209 119.999 120.200 0.014 0.000 2.047 170 E HA -0.158 4.193 4.350 0.002 0.000 0.191 170 E C 1.884 178.500 176.600 0.027 0.000 0.987 170 E CA 0.731 57.127 56.400 -0.005 0.000 0.799 170 E CB -0.098 29.566 29.700 -0.059 0.000 0.752 170 E HN 0.154 nan 8.360 nan 0.000 0.449 171 M N 0.647 120.297 119.600 0.082 0.000 2.086 171 M HA -0.143 4.338 4.480 0.002 0.000 0.261 171 M C 2.128 178.506 176.300 0.131 0.000 1.067 171 M CA 1.750 57.121 55.300 0.118 0.000 1.116 171 M CB -0.382 32.353 32.600 0.224 0.000 1.348 171 M HN -0.055 nan 8.290 nan 0.000 0.407 172 T N -0.052 114.578 114.554 0.127 0.000 2.746 172 T HA -0.171 4.181 4.350 0.002 0.000 0.267 172 T C 1.928 176.747 174.700 0.199 0.000 1.039 172 T CA 1.749 63.936 62.100 0.146 0.000 1.142 172 T CB -0.337 68.599 68.868 0.113 0.000 0.866 172 T HN 0.425 nan 8.240 nan 0.000 0.444 173 R N 0.640 121.248 120.500 0.179 0.000 2.091 173 R HA -0.112 4.230 4.340 0.002 0.000 0.238 173 R C 2.661 179.008 176.300 0.079 0.000 1.136 173 R CA 1.335 57.529 56.100 0.157 0.000 0.959 173 R CB -0.156 30.209 30.300 0.109 0.000 0.856 173 R HN 0.338 nan 8.270 nan 0.000 0.437 174 Q N -0.527 119.332 119.800 0.097 0.000 2.083 174 Q HA -0.208 4.134 4.340 0.002 0.000 0.198 174 Q C 1.589 177.675 176.000 0.144 0.000 0.969 174 Q CA 1.930 57.803 55.803 0.117 0.000 0.838 174 Q CB -0.107 28.730 28.738 0.165 0.000 0.900 174 Q HN 0.530 nan 8.270 nan 0.000 0.436 175 H N -0.446 118.667 119.070 0.073 0.000 2.415 175 H HA 0.152 4.709 4.556 0.002 0.000 0.297 175 H C 1.362 176.704 175.328 0.023 0.000 1.048 175 H CA 1.360 57.441 56.048 0.055 0.000 1.365 175 H CB 0.292 30.064 29.762 0.017 0.000 1.421 175 H HN 0.185 nan 8.280 nan 0.000 0.533 176 L N -0.908 120.375 121.223 0.099 0.000 2.966 176 L HA 0.315 4.656 4.340 0.002 0.000 0.262 176 L C 2.271 179.220 176.870 0.132 0.000 1.165 176 L CA 0.327 55.204 54.840 0.061 0.000 0.978 176 L CB 0.695 42.703 42.059 -0.085 0.000 1.337 176 L HN 0.323 nan 8.230 nan 0.000 0.563 177 G N 0.833 109.624 108.800 -0.014 0.000 2.507 177 G HA2 -0.368 3.593 3.960 0.002 0.000 0.221 177 G HA3 -0.368 3.593 3.960 0.002 0.000 0.221 177 G C 1.403 176.136 174.900 -0.279 0.000 1.119 177 G CA 0.834 45.714 45.100 -0.367 0.000 0.751 177 G HN 0.395 nan 8.290 nan 0.000 0.574 178 F N 0.200 120.009 119.950 -0.235 0.000 2.147 178 F HA -0.162 4.366 4.527 0.002 0.000 0.301 178 F C 2.128 177.875 175.800 -0.087 0.000 1.084 178 F CA 1.664 59.504 58.000 -0.266 0.000 1.268 178 F CB -0.188 38.520 39.000 -0.487 0.000 1.009 178 F HN 0.266 nan 8.300 nan 0.000 0.486 179 W N -1.428 120.024 121.300 0.253 0.000 2.905 179 W HA -0.045 4.617 4.660 0.003 0.000 0.251 179 W C 1.322 178.177 176.519 0.560 0.000 1.305 179 W CA 0.800 58.387 57.345 0.403 0.000 1.465 179 W CB -0.282 29.410 29.460 0.388 0.000 1.122 179 W HN 0.363 nan 8.180 nan 0.000 0.659 180 Y N -4.024 116.613 120.300 0.562 0.000 2.437 180 Y HA 0.473 5.024 4.550 0.002 0.000 0.266 180 Y C 0.146 176.392 175.900 0.578 0.000 1.077 180 Y CA -0.147 58.261 58.100 0.514 0.000 1.235 180 Y CB 0.002 38.648 38.460 0.310 0.000 1.303 180 Y HN -0.310 nan 8.280 nan 0.000 0.536 181 T N 0.948 115.605 114.554 0.171 0.000 2.971 181 T HA 0.361 4.713 4.350 0.002 0.000 0.304 181 T C -0.254 174.370 174.700 -0.126 0.000 1.038 181 T CA -0.543 61.610 62.100 0.089 0.000 1.007 181 T CB 1.480 70.272 68.868 -0.126 0.000 1.055 181 T HN 0.175 nan 8.240 nan 0.000 0.451 182 L N 3.127 124.203 121.223 -0.246 0.000 2.131 182 L HA 0.424 4.766 4.340 0.002 0.000 0.206 182 L C 0.752 177.401 176.870 -0.368 0.000 1.087 182 L CA 1.780 56.259 54.840 -0.602 0.000 0.767 182 L CB -0.156 41.501 42.059 -0.670 0.000 0.917 182 L HN 0.676 nan 8.230 nan 0.000 0.441 183 D N 0.000 120.267 120.400 -0.222 0.000 6.856 183 D HA 0.000 4.641 4.640 0.002 0.000 0.175 183 D CA 0.000 53.907 54.000 -0.156 0.000 0.868 183 D CB 0.000 40.725 40.800 -0.124 0.000 0.688 183 D HN 0.000 nan 8.370 nan 0.000 0.683